60
4, B3LYP in DMF, pi complex
 C                 -2.26762200    0.86223500    0.51745000
 C                 -0.93828000    2.14466900   -1.06024300
 C                 -0.96295400    3.20835300   -0.12319500
 C                 -1.63094600    3.11034900    1.08900000
 H                 -1.64333500    3.94429300    1.78220400
 Cl                -0.17893800    4.72332800   -0.55539400
 H                 -0.60942600    2.32987100   -2.07866300
 C                 -2.29737000    1.91382700    1.41463200
 C                 -1.59958900    0.93358100   -0.72432600
 H                 -2.81768900    1.81761300    2.36175700
 H                 -1.77031800    0.17070000   -1.47612500
 O                 -2.87488800   -0.36901600    0.87597500
 S                 -4.48725600   -0.60449400    0.71725900
 O                 -4.89319700   -1.44502700    1.83255400
 O                 -5.17496400    0.63164500    0.37176000
 C                 -4.50681200   -1.71474000   -0.81230100
 F                 -5.76633300   -2.09769900   -1.03117900
 F                 -3.74209400   -2.78566700   -0.60332800
 F                 -4.05545600   -1.03913100   -1.87110800
 Pd                 0.66815100    0.68508500   -0.42926700
 P                  2.60431900   -0.60218400    0.06078600
 C                  2.76745500   -0.92103400    1.97685100
 C                  2.53250100   -2.32289000   -0.85311900
 C                  4.18685400    0.36050300   -0.54677600
 C                  3.75934900   -2.02693000    2.39413600
 H                  4.77459400   -1.84173500    2.03430200
 H                  3.80237700   -2.06708100    3.49159400
 H                  3.45167900   -3.01777200    2.05062200
 C                  1.36278600   -1.26894600    2.52868300
 H                  1.42684400   -1.34596700    3.62285800
 H                  0.63891500   -0.48405600    2.28332100
 H                  0.97169600   -2.21686400    2.15788500
 C                  3.17582800    0.39277400    2.68128200
 H                  2.52208600    1.22575800    2.40029400
 H                  3.07809400    0.24775800    3.76541900
 H                  4.21218700    0.67860700    2.48891100
 C                  5.53555300   -0.13551100    0.01499300
 H                  6.34565900    0.44649200   -0.44636400
 H                  5.61735000    0.00475500    1.09573700
 H                  5.72357900   -1.18907800   -0.20680900
 C                  4.00760200    1.85569000   -0.18345300
 H                  4.00303200    2.04557000    0.89018900
 H                  4.84447700    2.42300600   -0.61366600
 H                  3.07612400    2.25402900   -0.60252300
 C                  4.25418200    0.31356600   -2.09027100
 H                  3.31098600    0.63003400   -2.54901500
 H                  5.03417000    1.01153600   -2.42266100
 H                  4.52059600   -0.67205800   -2.47777600
 C                  3.87016300   -3.08448100   -0.96257100
 H                  3.68510300   -4.05413000   -1.44568800
 H                  4.60446500   -2.55726200   -1.57673300
 H                  4.32288800   -3.28673100    0.01146800
 C                  1.50772200   -3.23826900   -0.14495300
 H                  1.34301300   -4.12260500   -0.77485600
 H                  1.85348700   -3.59797200    0.82651800
 H                  0.53966100   -2.74277900   -0.01356900
 C                  1.96783500   -2.08820100   -2.27602600
 H                  2.63396200   -1.51180200   -2.91874000
 H                  1.81236400   -3.06426100   -2.75592500
 H                  1.00347000   -1.56929100   -2.23445200

60
TS5a, B3LYP in DMF, oxidative addition at chloride
 C                 -2.58180300    0.02618800    0.89357100
 C                 -1.41021900    0.76096200    1.08676400
 C                 -0.73309400    1.27967500   -0.03642000
 C                 -1.26577700    1.14860100   -1.33589900
 C                 -2.43486100    0.40799300   -1.51890600
 H                 -1.02690400    0.92868700    2.08783400
 H                 -0.77125300    1.61157900   -2.18341700
 H                 -2.84261400    0.25553900   -2.51336900
 Cl                 0.24504600    3.13002200    0.31148300
 C                 -3.07241100   -0.13370500   -0.40220900
 H                 -3.10065300   -0.41664500    1.73737400
 P                  3.39762500   -0.36472200    0.01493400
 Pd                 1.18375000    0.67308500   -0.00460400
 C                  3.53412200   -1.67142300   -1.42087100
 C                  3.65280400   -1.26935800    1.71872500
 C                  4.80088100    0.96597800   -0.21002200
 C                  6.19586400    0.41694800   -0.57492200
 H                  6.21330600   -0.06584100   -1.55523400
 H                  6.90571300    1.25484500   -0.61676200
 H                  6.57456000   -0.29546300    0.16249900
 C                  4.34664400    1.96218500   -1.30573000
 H                  3.37466900    2.40524000   -1.06269300
 H                  5.08274100    2.77558600   -1.36374400
 H                  4.27733100    1.51619500   -2.29811000
 C                  4.92811900    1.80077500    1.08474400
 H                  5.58369200    2.65731000    0.87889800
 H                  3.96165800    2.19875500    1.41243700
 H                  5.37812300    1.24507000    1.91022600
 C                  3.67766700   -0.93688200   -2.77360300
 H                  4.65505200   -0.46779500   -2.90473700
 H                  3.56438700   -1.67416900   -3.57944300
 H                  2.90021900   -0.17756600   -2.91183300
 C                  4.68638700   -2.68996200   -1.29503400
 H                  4.69256100   -3.32935700   -2.18879700
 H                  5.66673300   -2.21116500   -1.22919600
 H                  4.57096200   -3.34958400   -0.43128700
 C                  2.18963900   -2.43648200   -1.50426300
 H                  1.34823100   -1.74736900   -1.64087100
 H                  2.22187000   -3.10431800   -2.37594700
 H                  1.98319700   -3.05369100   -0.62962300
 C                  5.10396800   -1.66378600    2.06315400
 H                  5.10571800   -2.20705600    3.01844100
 H                  5.55099300   -2.32104800    1.31287300
 H                  5.75633800   -0.79596900    2.18781900
 C                  2.77809300   -2.54311700    1.75977500
 H                  3.14868900   -3.33824400    1.10941200
 H                  2.78891400   -2.93537000    2.78533300
 H                  1.73499800   -2.33182600    1.50006200
 C                  3.09901500   -0.34759600    2.83385400
 H                  3.12863100   -0.89382600    3.78655500
 H                  3.67377100    0.56930600    2.96641100
 H                  2.05723700   -0.07001800    2.63550400
 O                 -4.21787300   -0.95196800   -0.59481700
 S                 -5.70029100   -0.29909900   -0.82408100
 O                 -6.41735500   -1.21292900   -1.69968500
 O                 -5.62048700    1.13313500   -1.07588900
 C                 -6.44155400   -0.52784100    0.89908200
 F                 -7.71819900   -0.14002800    0.85882000
 F                 -6.37402400   -1.81068900    1.25449000
 F                 -5.77578500    0.21866200    1.78265000

60
TS5b, B3LYP in DMF, oxidative addition at triflate
 C                 -1.69393700    3.91578300   -0.04738000
 C                 -1.61897800    1.97916400    1.39452200
 C                 -1.74855800    1.17255600    0.24245300
 C                 -1.96974600    1.72832900   -1.03752000
 H                 -2.19502700    1.09408200   -1.88853100
 Pd                -0.03704300    0.17876900    0.13708100
 H                 -1.59262200    1.53486200    2.38403100
 C                 -1.90021400    3.11661500   -1.17841700
 C                 -1.55344400    3.36749400    1.23054300
 H                 -2.02397800    3.57021600   -2.15671100
 H                 -1.41690700    4.01056900    2.09422700
 O                 -3.04551600   -0.10527800    0.57475200
 S                 -2.74656400   -1.61026100    0.67476500
 O                 -1.41423800   -1.96129600    0.13544300
 Cl                -1.63874500    5.66738500   -0.23829600
 P                  2.35546600   -0.42373500   -0.04905900
 C                  3.07200900   -0.81679100    1.71464700
 C                  2.58473000   -1.98315500   -1.18952100
 C                  3.33949000    1.06967000   -0.81435000
 C                  2.80065100    2.37659700   -0.18147500
 H                  3.27991100    3.22903600   -0.68178300
 H                  1.71794600    2.46859200   -0.32274500
 H                  3.01183000    2.46442300    0.88445800
 C                  3.02152700    1.17706200   -2.32339000
 H                  1.94299200    1.19207900   -2.51459000
 H                  3.43450900    2.12417200   -2.69496600
 H                  3.47304300    0.37761000   -2.91459400
 C                  4.87216700    1.02064200   -0.64108500
 H                  5.31371400    1.88147400   -1.16217500
 H                  5.17904100    1.08926100    0.40566600
 H                  5.31636500    0.11768700   -1.06757200
 C                  1.62636900   -1.83451600   -2.39786700
 H                  1.88076500   -1.00409900   -3.05675300
 H                  1.67660200   -2.75423100   -2.99665500
 H                  0.58939300   -1.70554900   -2.06991500
 C                  4.01664100   -2.23073400   -1.70801300
 H                  4.02461700   -3.16296600   -2.28986500
 H                  4.36647100   -1.43664900   -2.37244000
 H                  4.74388600   -2.34394500   -0.89975400
 C                  2.11215500   -3.24896200   -0.43745900
 H                  1.10227400   -3.13165500   -0.03195000
 H                  2.08425500   -4.08113100   -1.15354200
 H                  2.78625000   -3.54499900    0.36919400
 C                  4.42497900   -1.55812900    1.73669800
 H                  4.74831800   -1.67321300    2.78060000
 H                  4.36119700   -2.56158900    1.30887100
 H                  5.21155700   -1.01259600    1.20897500
 C                  2.01820900   -1.65579200    2.47993100
 H                  2.38085700   -1.82131200    3.50363000
 H                  1.06139000   -1.12542400    2.54650700
 H                  1.83265300   -2.63471900    2.03772900
 C                  3.22137400    0.49467300    2.51909600
 H                  3.44525500    0.23395200    3.56202200
 H                  4.03967500    1.12466800    2.16413300
 H                  2.29730700    1.08266800    2.51901300
 C                 -3.96518300   -2.29776300   -0.57907900
 F                 -3.72608800   -1.78110400   -1.79157200
 F                 -3.83572500   -3.63122500   -0.64316200
 F                 -5.22240100   -2.00347300   -0.22123100
 O                 -3.14041600   -2.19145200    1.96482400

60
6a, B3LYP in DMF, post-oxidative addition at chloride
 C                  2.29514200   -0.09892800   -1.04137700
 C                  1.00462200    0.44221300   -1.05650500
 C                  0.22584600    0.45133800    0.10956300
 C                  0.74947400   -0.07121500    1.29844500
 C                  2.03778300   -0.62058700    1.32313900
 H                  0.61973200    0.85089900   -1.98529900
 H                  0.17171200   -0.06454000    2.21568000
 H                  2.44171000   -1.04278900    2.23804800
 Cl                -0.42063500    3.57560900    0.30911400
 C                  2.78504300   -0.62423000    0.15051600
 H                  2.89690100   -0.12244800   -1.94431500
 P                 -3.00235600   -0.46063200   -0.08591900
 Pd                -1.50802100    1.40378000    0.08215600
 C                 -2.39652900   -2.20769300   -0.68602000
 C                 -4.33941500    0.21524100   -1.33428400
 C                 -3.79901900   -0.62273400    1.68637700
 C                 -4.72660600   -1.84440100    1.86309800
 H                 -4.19150000   -2.79409000    1.79710800
 H                 -5.16927700   -1.79549900    2.86677600
 H                 -5.54980600   -1.86115200    1.14515600
 C                 -2.66037000   -0.69755800    2.73174900
 H                 -2.05439000    0.21377100    2.71983700
 H                 -3.11446500   -0.78257100    3.72762400
 H                 -1.99994900   -1.55496900    2.60102800
 C                 -4.60699400    0.65003500    2.03311700
 H                 -4.91597900    0.57215100    3.08341500
 H                 -4.01164100    1.56425000    1.94110100
 H                 -5.51739500    0.75885400    1.44089800
 C                 -1.59978900   -2.91044000    0.43712300
 H                 -2.22415900   -3.21685100    1.27863700
 H                 -1.16076300   -3.82341000    0.01490800
 H                 -0.77712200   -2.29489700    0.80987700
 C                 -3.54772000   -3.14106100   -1.12442500
 H                 -3.11413500   -4.12086600   -1.36423700
 H                 -4.29674900   -3.29862100   -0.34615300
 H                 -4.05417100   -2.78806600   -2.02536900
 C                 -1.42186200   -2.04387700   -1.87554300
 H                 -0.53674500   -1.47131300   -1.59742100
 H                 -1.08969200   -3.04617500   -2.17673200
 H                 -1.87355600   -1.57681000   -2.75001000
 C                 -5.73381500   -0.43286900   -1.20003600
 H                 -6.37915800   -0.02007500   -1.98701100
 H                 -5.71517100   -1.51688100   -1.33030000
 H                 -6.21349900   -0.20946100   -0.24454900
 C                 -3.84771000    0.03286000   -2.78802000
 H                 -3.86249200   -1.00724600   -3.11885700
 H                 -4.52791200    0.58888500   -3.44596000
 H                 -2.84259900    0.44062300   -2.93686600
 C                 -4.47503800    1.74389100   -1.12744700
 H                 -5.23398200    2.12194900   -1.82470900
 H                 -4.78298900    2.03193100   -0.12255600
 H                 -3.53853100    2.26149300   -1.36933300
 O                  4.05183700   -1.27396300    0.13293500
 S                  5.38212400   -0.56267300    0.75424600
 O                  6.22964200   -1.64095700    1.23886900
 O                  5.04165100    0.59636800    1.56760400
 C                  6.19641500    0.07992900   -0.82447300
 F                  7.37962700    0.60598200   -0.49939100
 F                  6.37370200   -0.92361400   -1.68384200
 F                  5.42857400    1.01828400   -1.38220700

60
6b, B3LYP in DMF, post-oxidative addition at triflate
 C                 -0.76322300    4.41119600    0.04332000
 C                 -0.75520500    2.23269700    1.07606800
 C                 -0.21572200    1.68372600   -0.09400900
 C                  0.04447600    2.50499100   -1.19479200
 H                  0.45199300    2.10035600   -2.11502700
 Pd                -0.18490200   -0.28636900   -0.24508200
 H                 -0.96668400    1.60929600    1.93972000
 C                 -0.23027400    3.87879600   -1.12943300
 C                 -1.03271000    3.60342000    1.14884600
 H                 -0.02981500    4.51623000   -1.98512600
 H                 -1.45086700    4.02901200    2.05587700
 O                 -2.57930000   -2.58801300   -1.22015600
 S                 -3.28858200   -1.33366500   -0.89860600
 O                 -2.38772300   -0.14504000   -0.68301000
 Cl                -1.10582800    6.14203800    0.13220400
 P                  2.11648400   -0.67819500    0.07373500
 C                  2.08466900   -2.22158500    1.26327200
 C                  2.74871900   -1.21850700   -1.69056900
 C                  3.29734000    0.68081900    0.80615400
 C                  2.60768800    1.40357800    1.98643500
 H                  3.30727300    2.15828500    2.36881200
 H                  1.70130000    1.92061000    1.67070200
 H                  2.35731000    0.74437700    2.81691400
 C                  3.59847300    1.76216600   -0.25636600
 H                  2.68838900    2.20440000   -0.66909300
 H                  4.15822600    2.56678300    0.23708200
 H                  4.22087800    1.39697100   -1.07533000
 C                  4.64024800    0.10061900    1.30622400
 H                  5.27066000    0.94105700    1.62433600
 H                  4.51862300   -0.55231300    2.17282700
 H                  5.18941000   -0.44447700    0.53642500
 C                  2.32255900   -0.14251300   -2.71839500
 H                  2.74134000    0.84443700   -2.52065400
 H                  2.67854400   -0.45625200   -3.70824300
 H                  1.23247000   -0.05540400   -2.77027500
 C                  4.27629900   -1.42654500   -1.77838100
 H                  4.51272600   -1.78896400   -2.78731100
 H                  4.83858700   -0.50197200   -1.63231600
 H                  4.64567000   -2.17237300   -1.07070900
 C                  2.05711700   -2.52812300   -2.13704800
 H                  0.96541200   -2.45072400   -2.12983700
 H                  2.35739800   -2.72361100   -3.17438200
 H                  2.35505400   -3.39865100   -1.55013800
 C                  3.33080600   -3.12695100    1.16192200
 H                  3.23169500   -3.92576600    1.90872500
 H                  3.42571500   -3.61061100    0.18752700
 H                  4.26132300   -2.59656700    1.37496100
 C                  0.82021200   -3.05746500    0.94345500
 H                  0.82550200   -3.94966100    1.58297400
 H                 -0.09412400   -2.50104000    1.18566500
 H                  0.75982900   -3.39862300   -0.09001100
 C                  1.92421500   -1.76527500    2.73095600
 H                  1.72680900   -2.65772300    3.33853000
 H                  2.82204900   -1.29518500    3.13627900
 H                  1.07542100   -1.08662000    2.86186600
 C                 -3.99255900   -1.63038300    0.81914700
 F                 -3.01247100   -1.90672500    1.69850600
 F                 -4.65752700   -0.54652200    1.25688500
 F                 -4.84627900   -2.67005800    0.79973000
 O                 -4.47494600   -1.01115000   -1.71430300

72
4-dmf, B3LYP in DMF, pi complex with DMF coordinated, CONSTRAINED GEOMETRY
 C                 -2.12065000    1.13600200    0.55920400
 C                 -0.31784300    2.25113500   -0.63616400
 C                 -0.21251200    3.12203000    0.48130900
 C                 -1.00188700    2.98782000    1.60878700
 H                 -0.88973000    3.66492100    2.44869800
 Cl                 0.94172100    4.45363900    0.39654500
 H                  0.12942900    2.54773600   -1.57852600
 C                 -1.97025000    1.96065700    1.65506500
 C                 -1.32400100    1.23637000   -0.60707300
 H                 -2.59651900    1.83627400    2.53196000
 H                 -1.64269400    0.74482500   -1.52116300
 O                 -3.09350900    0.09970600    0.60279100
 S                 -4.68414300    0.40958400    0.42378800
 O                 -5.38302900   -0.60099000    1.20324300
 O                 -4.97808400    1.83138800    0.54058700
 C                 -4.93627700   -0.06117700   -1.38888400
 F                 -6.23677100    0.05296300   -1.67028100
 F                 -4.54403400   -1.31891300   -1.59142400
 F                 -4.23725200    0.75928100   -2.17642400
 Pd                 0.64440400    0.19110500   -0.35938000
 P                  2.97462800   -0.36036400   -0.15870100
 C                  3.59085400    0.07003500    1.64429600
 C                  3.27596800   -2.26857200   -0.45801600
 C                  4.09251200    0.61695100   -1.43007200
 C                  4.91590700   -0.58275600    2.09181100
 H                  5.75342900   -0.33385700    1.43528300
 H                  5.16777200   -0.21569100    3.09695100
 H                  4.84774400   -1.67133300    2.15837900
 C                  2.47239400   -0.33937100    2.63406900
 H                  2.75448400   -0.00494900    3.64223500
 H                  1.52161400    0.13712700    2.36914000
 H                  2.30807700   -1.41654000    2.68164600
 C                  3.73557900    1.60183700    1.79020100
 H                  2.83381000    2.13117400    1.46641800
 H                  3.89193300    1.83442300    2.85234800
 H                  4.59271700    2.00437100    1.24575100
 C                  5.60501000    0.63832100   -1.12229900
 H                  6.12360200    1.15866400   -1.94004600
 H                  5.83695500    1.18077500   -0.20237200
 H                  6.03817800   -0.36161400   -1.04596300
 C                  3.58288900    2.07553200   -1.50715400
 H                  3.68542500    2.62509500   -0.57144200
 H                  4.16715700    2.60978900   -2.26935700
 H                  2.53006400    2.10690600   -1.80199800
 C                  3.89324600    0.03662300   -2.84902900
 H                  2.83286500   -0.03944700   -3.11410800
 H                  4.36476100    0.71813500   -3.56994000
 H                  4.35934700   -0.94186700   -2.98244100
 C                  4.73827100   -2.70600000   -0.68581900
 H                  4.76720200   -3.80127200   -0.77654200
 H                  5.15884400   -2.29960100   -1.60890800
 H                  5.39865400   -2.43007400    0.14002200
 C                  2.71416300   -3.07067100    0.73808000
 H                  2.71689700   -4.13616100    0.47048200
 H                  3.31552400   -2.96762900    1.64399800
 H                  1.68068100   -2.79299800    0.96670600
 C                  2.42957900   -2.69889500   -1.68191400
 H                  2.76381300   -2.25119000   -2.61843900
 H                  2.51325600   -3.78933600   -1.79537200
 H                  1.37298200   -2.45439800   -1.53824500
 O                 -0.87206600   -2.03347700   -0.70563900
 C                 -1.63920800   -2.91857300   -0.30283600
 H                 -2.18441000   -3.56139300   -1.01317600
 N                 -1.90906200   -3.21885700    0.98444200
 C                 -2.82872600   -4.29505900    1.33457200
 H                 -2.31418400   -5.05625700    1.93312500
 H                 -3.67102400   -3.90225100    1.91624400
 H                 -3.21521000   -4.76285600    0.42580700
 C                 -1.30277700   -2.48369600    2.08746200
 H                 -0.70703200   -3.16188400    2.71021700
 H                 -0.66161200   -1.69958100    1.68400100
 H                 -2.08375900   -2.03085800    2.70938700

72
TS5a-dmf, B3LYP in DMF, oxidative addition at chloride with DMF coordinated, CONSTRAINED GEOMETRY
 C                  0.83026500    1.00349900    0.67916000
 C                  2.65431900    1.40648100   -0.85583300
 C                  3.20989300    0.17933400   -0.46356500
 C                  2.62383000   -0.63292800    0.49658600
 Pd                -0.98168000    0.26720100    0.31131000
 H                  3.13457900    1.99967500   -1.62829700
 C                  1.47260400    1.83745300   -0.26525500
 C                  1.42963900   -0.20558400    1.10176500
 H                  1.02461300    2.78053700   -0.55834000
 H                  1.01664600   -0.76445800    1.93591900
 H                  3.09123100   -1.56663800    0.79314800
 P                 -2.87389500   -1.33819100   -0.10026800
 C                 -4.18896500   -1.19192200    1.32796900
 C                 -2.21775500   -3.17348900   -0.15245900
 C                 -3.74847800   -0.95404200   -1.79853900
 C                 -4.64365900   -2.07469900   -2.36757300
 H                 -5.44808100   -2.35904800   -1.68394000
 H                 -5.11284800   -1.71252100   -3.29313500
 H                 -4.08140400   -2.97514600   -2.62622100
 C                 -2.64331800   -0.61341300   -2.82942900
 H                 -2.02251200    0.21831400   -2.48158300
 H                 -1.98966700   -1.45515900   -3.06053900
 H                 -3.12508500   -0.30667200   -3.76819400
 C                 -4.60606000    0.32590500   -1.66777800
 H                 -5.50142600    0.18119200   -1.05924500
 H                 -4.02936900    1.16173200   -1.26315200
 H                 -4.94485400    0.61294700   -2.67253300
 C                 -5.57033500   -1.81658500    1.04073900
 H                 -6.19760900   -1.71475600    1.93747600
 H                 -6.09635100   -1.31646200    0.22398300
 H                 -5.50938100   -2.88162300    0.80396000
 C                 -3.62633200   -1.83034100    2.61844800
 H                 -2.62815900   -1.45065600    2.86275300
 H                 -4.29107400   -1.56574000    3.45162000
 H                 -3.58718300   -2.92090300    2.57454400
 C                 -4.36989800    0.31145500    1.65345100
 H                 -4.78899100    0.88938500    0.82957700
 H                 -5.05851400    0.40403300    2.50450800
 H                 -3.41799300    0.77049500    1.94138400
 C                 -1.17759700   -3.36221800    0.97915300
 H                 -1.59208000   -3.24506300    1.98047900
 H                 -0.77267500   -4.38122700    0.90982800
 H                 -0.34124200   -2.66505200    0.87157100
 C                 -3.29359100   -4.27267800   -0.02021500
 H                 -2.81109700   -5.25330500   -0.13596000
 H                 -3.77596300   -4.26858300    0.96063400
 H                 -4.07226100   -4.19999100   -0.78301300
 C                 -1.43943400   -3.40318700   -1.46864200
 H                 -0.92168100   -4.36910500   -1.39861100
 H                 -2.08535900   -3.44950700   -2.34777600
 H                 -0.67711200   -2.63365500   -1.63212700
 O                  4.37586700   -0.29016600   -1.13274500
 S                  5.85873800    0.27614500   -0.74718400
 C                  6.48963100   -1.12259600    0.35522800
 O                  5.78065600    1.47324300    0.07937200
 O                  6.64835100    0.21620600   -1.96808500
 F                  6.43876500   -2.27929300   -0.30602400
 F                  7.75438700   -0.85410900    0.68975900
 F                  5.74496000   -1.20417300    1.46010300
 Cl                 0.16017800    2.16872900    2.49803000
 O                 -1.78350900    2.16942600   -0.51652400
 C                 -2.16989300    3.17856800    0.10990500
 H                 -2.18800200    3.19010200    1.20477000
 N                 -2.58101400    4.31835900   -0.46335800
 C                 -3.03092200    5.44991400    0.34314700
 H                 -2.40502600    6.32695900    0.14394600
 H                 -4.07087700    5.69599100    0.10072400
 H                 -2.96338800    5.19860200    1.40387800
 C                 -2.59910700    4.48984500   -1.91333200
 H                 -2.22361200    3.58313600   -2.38660200
 H                 -3.62232700    4.68464300   -2.25402500
 H                 -1.96682700    5.33977800   -2.19397800

72
TS5b-dmf, B3LYP in DMF, oxidative addition at triflate with DMF coordinated
 C                 -1.35533900    0.11074300    0.23200700
 C                 -2.49785200    2.15163400   -0.45787000
 C                 -2.87662400    2.35040600    0.85743900
 C                 -2.54332600    1.42704600    1.87037400
 Pd                 0.51995800    0.60471300   -0.22152600
 H                 -2.80718500    2.84105300   -1.23732400
 C                 -1.73701400    1.00610000   -0.80031000
 C                 -1.81893200    0.28696900    1.56033700
 H                 -1.60668600    0.74957500   -1.84575100
 H                 -1.58661300   -0.43962300    2.33056800
 H                 -2.85187600    1.60845400    2.89532500
 O                 -1.56399300   -1.69118100   -0.16595900
 S                 -2.67273900   -2.30121200   -1.03659400
 O                 -3.05359400   -1.47697200   -2.19228300
 Cl                -3.82675800    3.77551800    1.28941000
 C                 -4.18905800   -2.28119000    0.08038800
 O                 -2.41211600   -3.73156700   -1.26054100
 F                 -4.58460200   -1.02418600    0.33042500
 F                 -3.92494100   -2.88900700    1.24771000
 F                 -5.19651100   -2.93357600   -0.52311200
 P                  2.41973000   -0.88927200    0.23181600
 C                  2.63651800   -2.09298200   -1.28400100
 C                  2.26841400   -1.94801300    1.86070800
 C                  4.02267000    0.21978000    0.37789200
 C                  5.26305200   -0.48023300    0.97342900
 H                  5.55248000   -1.37678900    0.41982800
 H                  6.10873200    0.21987600    0.92725100
 H                  5.13235600   -0.75163800    2.02370600
 C                  3.68076400    1.45416900    1.24885300
 H                  2.87181100    2.03962600    0.80408300
 H                  3.40461800    1.20338700    2.27323400
 H                  4.57024500    2.09753000    1.29818500
 C                  4.40646900    0.77817000   -1.01255700
 H                  4.80978000    0.01703800   -1.68363600
 H                  3.56634800    1.28012800   -1.49838100
 H                  5.19728600    1.52683300   -0.86764700
 C                  4.03296000   -2.73549800   -1.42838200
 H                  4.00857300   -3.42936300   -2.28004000
 H                  4.81860200   -2.00533000   -1.63368200
 H                  4.32461000   -3.31270300   -0.54747100
 C                  1.59333200   -3.22982500   -1.20453000
 H                  0.58054500   -2.85127600   -1.04535100
 H                  1.60241300   -3.76771200   -2.16201600
 H                  1.82359400   -3.96128800   -0.42635900
 C                  2.30607500   -1.29984400   -2.57185100
 H                  2.99534500   -0.47744100   -2.76577500
 H                  2.36149800   -1.98610400   -3.42780200
 H                  1.29034200   -0.89057800   -2.53267900
 C                  0.84575100   -2.54451400    1.94695700
 H                  0.74657000   -3.05581500    2.91405000
 H                  0.08448000   -1.76621800    1.89521800
 H                  0.63036100   -3.27312700    1.16674300
 C                  3.28501600   -3.10286000    1.99195500
 H                  3.14464400   -3.57731200    2.97306500
 H                  3.13132900   -3.87891900    1.23812400
 H                  4.32361600   -2.77197800    1.93563100
 C                  2.41090700   -1.01875300    3.08781500
 H                  2.14009700   -1.59102600    3.98476100
 H                  3.42986100   -0.65585600    3.23583300
 H                  1.73475100   -0.15876300    3.03056300
 O                  1.56188100    2.55290200   -1.33973300
 C                  1.18023400    3.69578200   -1.65158600
 H                  1.23218800    4.03156100   -2.69797900
 N                  0.69042600    4.62833900   -0.81877600
 C                  0.32510900    5.95657700   -1.30467100
 H                 -0.72709600    6.16309200   -1.08079800
 H                  0.94547700    6.71946100   -0.82043000
 H                  0.47569900    6.01039400   -2.38516200
 C                  0.56425300    4.39696500    0.61691300
 H                 -0.44493200    4.66665100    0.94407800
 H                  0.74487300    3.34371400    0.83159200
 H                  1.28976600    5.01168300    1.16342500

72
6a-dmf, B3LYP in DMF, post-oxidative addition at chloride with DMF coordinated
 C                 -0.64184800    0.11057100   -0.15038200
 C                 -1.24535500    0.03738700   -1.41567600
 C                 -1.43956700   -0.07532600    0.98934800
 Pd                 1.23457500    0.73588700    0.02725900
 H                 -0.65945200    0.19461500   -2.31670400
 C                 -2.61069900   -0.24193800   -1.54886700
 H                 -1.00622200   -0.01207700    1.98326200
 C                 -2.80660500   -0.35116300    0.87600500
 P                  2.25987700   -1.49934800    0.03062300
 C                 -3.36554400   -0.43323800   -0.39574700
 H                 -3.07232700   -0.31482200   -2.52906000
 H                 -3.41691400   -0.51056200    1.75935900
 C                  3.84340100   -1.36936000   -1.12793800
 C                  2.82941000   -1.84721200    1.86107500
 C                  1.22633300   -3.04772300   -0.59617300
 Cl                 0.22603000    3.00871400    0.08457700
 O                 -4.73344400   -0.82123100   -0.51773500
 S                 -5.90426600    0.27576400   -0.80266700
 O                 -5.35265800    1.56599200   -1.19381700
 O                 -6.92603700   -0.40768500   -1.58150700
 C                 -6.61733300    0.47575600    0.93508500
 F                 -7.68577000    1.27318000    0.85936400
 F                 -5.70724300    1.02661200    1.74151700
 F                 -6.98053900   -0.71357200    1.41630400
 C                  3.94743700   -2.90336400    2.00654500
 H                  4.15529100   -3.03332500    3.07730400
 H                  3.66637900   -3.88042300    1.61051500
 H                  4.88332100   -2.59944600    1.53427500
 C                  3.31526500   -0.51901000    2.48608300
 H                  2.52129200    0.23446800    2.49147400
 H                  3.60182700   -0.71690200    3.52764300
 H                  4.17905900   -0.09139300    1.97849200
 C                  1.62119200   -2.30759300    2.70718600
 H                  1.92188800   -2.29669000    3.76289600
 H                  0.76243200   -1.63698200    2.60460100
 H                  1.30481200   -3.32670100    2.47527900
 C                  1.89852500   -4.40527500   -0.27784500
 H                  1.83366200   -4.64967000    0.78570200
 H                  1.34687400   -5.18673900   -0.81733400
 H                  2.94107500   -4.47481200   -0.58390400
 C                 -0.19256600   -3.10885200    0.02181200
 H                 -0.62765800   -4.07660100   -0.26193300
 H                 -0.20917400   -3.05300700    1.10886900
 H                 -0.84204200   -2.33083500   -0.37072700
 C                  1.00853000   -2.93238500   -2.12326000
 H                  0.29190200   -3.70846300   -2.42232500
 H                  0.57795200   -1.96676400   -2.40309300
 H                  1.91553500   -3.09367900   -2.70716500
 C                  4.46484800   -2.71529400   -1.56393000
 H                  3.80770500   -3.32370000   -2.18646300
 H                  5.35452100   -2.48909300   -2.16687800
 H                  4.79774900   -3.31718600   -0.71405000
 C                  4.97856300   -0.56800100   -0.44906900
 H                  5.45547300   -1.11904500    0.36436200
 H                  5.75281900   -0.38636500   -1.20673300
 H                  4.64389000    0.39763600   -0.07646900
 C                  3.42307700   -0.57659100   -2.38963800
 H                  4.29973800   -0.47062000   -3.04261400
 H                  2.64089500   -1.06992100   -2.96908000
 H                  3.07171100    0.42700000   -2.13245700
 O                  3.18773900    1.87606100    0.31536000
 C                  3.44056100    2.91697600   -0.33196600
 H                  2.82339000    3.21901100   -1.18342200
 N                  4.45790300    3.74241300   -0.06529900
 C                  4.70255300    4.92802400   -0.88344600
 H                  4.64091400    5.83005700   -0.26487600
 H                  5.70030700    4.87441000   -1.33255300
 H                  3.95718500    4.98993000   -1.67912300
 C                  5.36700600    3.51478500    1.05555300
 H                  5.34742800    4.38031300    1.72701400
 H                  5.05353300    2.62359500    1.59791700
 H                  6.38911100    3.37881800    0.68508200

72
6b-dmf, B3LYP in DMF, post-oxidative addition at triflate with DMF coordinated
 C                 -2.27870500    3.80241400    0.11039900
 C                 -1.08000100    2.01082700    1.18646500
 C                 -0.62970300    1.55269600   -0.05835800
 C                 -1.02972300    2.22764500   -1.21907700
 H                 -0.71149700    1.88371400   -2.19935700
 Pd                 0.21432000   -0.23244200   -0.19141600
 H                 -0.79532000    1.50154400    2.10291200
 C                 -1.85476000    3.35752000   -1.14201600
 C                 -1.90650800    3.13815000    1.27897500
 H                 -2.16001900    3.87783400   -2.04494000
 H                 -2.25046000    3.48972100    2.24713600
 O                 -2.74825800   -1.58981200    1.56096300
 S                 -2.93011500   -1.69243000    0.09763100
 O                 -1.92487700   -0.92755200   -0.71287600
 Cl                -3.31438100    5.23298000    0.21786000
 P                  2.48137900    0.54849500    0.00947100
 C                  3.10784500    0.07204300    1.79077700
 C                  3.46673700   -0.49204500   -1.33680700
 C                  2.89029000    2.44176400   -0.30821500
 C                  1.95754400    3.39930900    0.47405400
 H                  2.37501500    4.40983000    0.37235600
 H                  0.95216900    3.41706200    0.06092400
 H                  1.88686000    3.18360600    1.53863300
 C                  2.67149400    2.77157600   -1.80306600
 H                  1.67510700    2.47913500   -2.14550700
 H                  2.75139400    3.85986200   -1.92192700
 H                  3.41497500    2.32261000   -2.46273000
 C                  4.33842700    2.81763100    0.09078700
 H                  4.53411900    3.83034500   -0.28523900
 H                  4.46458600    2.85309200    1.17585800
 H                  5.10467600    2.16519000   -0.32440800
 C                  2.61221300   -0.51195100   -2.62816900
 H                  2.42523200    0.48074800   -3.04031500
 H                  3.15309000   -1.08885900   -3.39007600
 H                  1.64765100   -1.00064200   -2.46123700
 C                  4.87802700    0.04116600   -1.67214400
 H                  5.32511400   -0.64771200   -2.40083000
 H                  4.87769700    1.03025000   -2.13147500
 H                  5.53836100    0.05916200   -0.80110300
 C                  3.64587400   -1.96358700   -0.89837400
 H                  2.69904300   -2.44219000   -0.65627200
 H                  4.08261800   -2.50648900   -1.74718700
 H                  4.33679300   -2.07800500   -0.06091800
 C                  4.64294300   -0.05114000    1.91918200
 H                  4.87671800   -0.28425300    2.96652500
 H                  5.05791100   -0.85784700    1.31242200
 H                  5.16830300    0.87150100    1.66827800
 C                  2.46449300   -1.27261100    2.19876400
 H                  2.81366700   -1.52677000    3.20801300
 H                  1.37308400   -1.19415400    2.23375900
 H                  2.73242500   -2.09833300    1.53971600
 C                  2.62089500    1.11597400    2.82053600
 H                  2.82105900    0.71934200    3.82411700
 H                  3.14892100    2.06828600    2.74162000
 H                  1.54449000    1.29929100    2.75077500
 C                 -4.51527100   -0.74078000   -0.23984100
 F                 -4.42260000    0.52758800    0.19516200
 F                 -4.78742400   -0.71563700   -1.55763200
 F                 -5.55095200   -1.32605100    0.39133300
 O                 -3.22015700   -3.04332900   -0.42867200
 O                  0.59948000   -2.47013300   -0.39010100
 C                  0.22012100   -3.33073400    0.43654100
 H                 -0.14576300   -3.04274200    1.42842000
 N                  0.22223600   -4.64673700    0.21175700
 C                 -0.22991500   -5.58905500    1.23341800
 H                 -1.09331100   -6.15418200    0.86604600
 H                  0.57558700   -6.29007500    1.47693200
 H                 -0.51630600   -5.04731100    2.13713200
 C                  0.64850500   -5.21163900   -1.06689900
 H                 -0.17400700   -5.78598400   -1.50704900
 H                  0.93287800   -4.40438300   -1.74061400
 H                  1.50273100   -5.87940000   -0.91119900

12
DMF, B3LYP in DMF, N,N-dimethylformamide
 O                  1.96671900   -0.08787000    0.00010700
 C                  0.85980100   -0.64322300   -0.00006800
 H                  0.77111400   -1.74186000    0.00011000
 N                 -0.33810500   -0.02117500   -0.00005900
 C                 -1.58688300   -0.77413900    0.00001100
 H                 -2.17813000   -0.53122600    0.89082400
 H                 -2.17817400   -0.53131000   -0.89079400
 H                 -1.37316000   -1.84575200    0.00005900
 C                 -0.44052800    1.43323500   -0.00003500
 H                 -0.98250400    1.77268500    0.89066900
 H                  0.56237200    1.86075200   -0.00024800
 H                 -0.98287800    1.77266700   -0.89051600

60
4, MN15L in DMF, pi complex
 C                 -1.89086900    1.13769200    0.50743000
 C                 -0.71258600    2.49962900   -1.14959200
 C                 -0.42498400    3.40730700   -0.08292900
 C                 -0.89349500    3.21823200    1.22054300
 H                 -0.66807300    3.95401300    2.00178200
 Cl                 0.48895600    4.85037200   -0.46240200
 H                 -0.53683000    2.79841800   -2.19222900
 C                 -1.66080100    2.06396100    1.51739200
 C                 -1.43360100    1.30282000   -0.82931600
 H                 -2.04204600    1.88300100    2.52994000
 H                 -1.82153400    0.64945200   -1.62391400
 O                 -2.55755300   -0.06831100    0.85397200
 S                 -4.09831000   -0.27569300    0.41615600
 O                 -4.86458800   -0.64239600    1.58461800
 O                 -4.51443200    0.75652300   -0.50796200
 C                 -3.82058900   -1.84308500   -0.54349400
 F                 -4.99890200   -2.34913800   -0.89138100
 F                 -3.16335400   -2.71294600    0.21764400
 F                 -3.10852500   -1.57091100   -1.63513400
 Pd                 0.75577800    0.93636100   -0.69622200
 P                  2.15440400   -0.75536900    0.05852400
 C                  2.98145200   -0.20189700    1.69696400
 C                  1.09917400   -2.32072500    0.40211900
 C                  3.51913000   -1.18743200   -1.21519200
 C                  3.61377300   -1.31510400    2.56383900
 H                  4.35004200   -1.92542200    2.00800300
 H                  4.14830700   -0.83322900    3.41155000
 H                  2.85881400   -1.99540400    2.99902300
 C                  1.95278700    0.58376900    2.55880600
 H                  2.48436900    0.94870400    3.46486800
 H                  1.56686200    1.46436600    2.00342900
 H                  1.09044500   -0.01354900    2.89774000
 C                  4.08099500    0.84011800    1.37192400
 H                  3.68991200    1.64679700    0.71564800
 H                  4.40110900    1.30513500    2.32860600
 H                  4.97862700    0.39693400    0.90521600
 C                  4.71782900   -2.02051600   -0.70786600
 H                  5.36588600   -2.26235800   -1.57855000
 H                  5.34170200   -1.46826300    0.01904200
 H                  4.40940900   -2.97643600   -0.24448800
 C                  4.05181000    0.13074900   -1.84377900
 H                  4.62647100    0.76362500   -1.14833000
 H                  4.72924600   -0.14199600   -2.68207200
 H                  3.21475100    0.73320300   -2.25604800
 C                  2.87083000   -1.94201400   -2.40365100
 H                  2.00474100   -1.37917100   -2.81129500
 H                  3.63258200   -2.02329400   -3.20795100
 H                  2.54757800   -2.96728900   -2.15143000
 C                  1.87421500   -3.64717300    0.57580500
 H                  1.14886900   -4.43460000    0.87615000
 H                  2.35605200   -3.98764600   -0.35912500
 H                  2.64917000   -3.58914900    1.36327300
 C                  0.23968800   -2.09529000    1.67206600
 H                 -0.52410500   -2.90278800    1.70737900
 H                  0.81978100   -2.14683500    2.61112100
 H                 -0.29799900   -1.12652800    1.62790300
 C                  0.05059500   -2.48261500   -0.73304500
 H                  0.47655300   -2.59265100   -1.74353100
 H                 -0.54849500   -3.39377600   -0.51526800
 H                 -0.63583500   -1.61069800   -0.73906200

60
TS5a, MN15L in DMF, oxidative addition at chloride
 C                  2.14637900    0.34401500   -0.98769000
 C                  1.14451300    1.32187500   -1.02959100
 C                  0.49718500    1.69926800    0.17561200
 C                  0.95580200    1.21825400    1.43007200
 C                  1.95411700    0.23710300    1.46247900
 H                  0.82840300    1.76364400   -1.98298100
 H                  0.49430300    1.58079400    2.35713000
 H                  2.28932800   -0.19384300    2.41488300
 Cl                -0.27189500    3.45951000    0.18046800
 C                  2.52814300   -0.18380600    0.25352000
 H                  2.62765100   -0.00906500   -1.91032400
 P                 -2.84955100   -0.48678900   -0.06779500
 Pd                -1.67084300    1.50400100    0.01098000
 C                 -1.90323400   -1.78471800   -1.11680100
 C                 -4.57726200   -0.20375000   -0.84377000
 C                 -3.07433300   -1.16079800    1.71350000
 C                 -3.47878900   -2.64755300    1.84023200
 H                 -2.67036100   -3.33605000    1.53210400
 H                 -3.69588900   -2.85560500    2.91052600
 H                 -4.38747600   -2.89549400    1.25995000
 C                 -1.77391500   -0.91434000    2.52819100
 H                 -1.57807000    0.17378900    2.61192500
 H                 -1.93765300   -1.31875600    3.55097100
 H                 -0.86857200   -1.39074500    2.11672700
 C                 -4.13903600   -0.30788700    2.44966000
 H                 -4.10123700   -0.58243700    3.52541300
 H                 -3.91121300    0.77556200    2.36849500
 H                 -5.17049700   -0.48913300    2.10015400
 C                 -0.64528100   -2.20495000   -0.31535800
 H                 -0.87997700   -2.84069200    0.55721000
 H                  0.00926500   -2.79720500   -0.98985500
 H                 -0.07293200   -1.31868500    0.02496500
 C                 -2.67851700   -3.05899700   -1.52182900
 H                 -1.96603400   -3.74324500   -2.03266400
 H                 -3.10445800   -3.60421300   -0.65981500
 H                 -3.49417800   -2.84628300   -2.23785600
 C                 -1.35509800   -1.12116900   -2.41145300
 H                 -0.85472900   -0.15821800   -2.19044600
 H                 -0.60081600   -1.81035200   -2.84940400
 H                 -2.12564100   -0.95018700   -3.18085000
 C                 -5.62746500   -1.31711000   -0.62357000
 H                 -6.52990900   -1.06135100   -1.22071100
 H                 -5.27452300   -2.30973400   -0.96108300
 H                 -5.94804600   -1.40379700    0.43055200
 C                 -4.40632600   -0.00539500   -2.37068000
 H                 -4.19461500   -0.94813800   -2.90560100
 H                 -5.36328300    0.39232600   -2.77002700
 H                 -3.60759200    0.73178700   -2.59887700
 C                 -5.15250800    1.14674700   -0.33549100
 H                 -6.10619900    1.33370300   -0.87535200
 H                 -5.37195300    1.16954100    0.74412900
 H                 -4.45399700    1.97849800   -0.56694700
 O                  3.49030100   -1.23300900    0.25714500
 S                  4.99820900   -0.90535500    0.71357800
 O                  5.66332300   -2.18385000    0.79492800
 O                  5.02961600    0.07722700    1.77384600
 C                  5.63970300   -0.06481600   -0.82329700
 F                  6.96763400   -0.04457200   -0.76907100
 F                  5.24642000   -0.74346700   -1.89890800
 F                  5.17299400    1.17921700   -0.88707400

60
TS5b, MN15L in DMF, oxidative addition at triflate
 C                 -2.31113000    3.64355000    0.00477100
 C                 -1.38889100    1.83453800    1.32662900
 C                 -1.77300700    0.98163900    0.26596100
 C                 -2.55283200    1.37248400   -0.84249000
 H                 -2.89289500    0.64045500   -1.58691300
 Pd                 0.03817500    0.30221600   -0.02063800
 H                 -0.98231700    1.43182200    2.26556300
 C                 -2.77793500    2.74736800   -0.98692600
 C                 -1.62686300    3.21899300    1.15157000
 H                 -3.30316700    3.13383300   -1.87008800
 H                 -1.32257400    3.94043500    1.92082800
 O                 -2.47326000   -0.68411300    1.04962000
 S                 -2.13353000   -1.95916600    0.30065300
 O                 -1.44862000   -1.70465200   -0.97670900
 Cl                -2.63984900    5.34887700   -0.19961000
 P                  2.38093000   -0.16818100   -0.07157300
 C                  2.84575000   -0.75320200    1.68994900
 C                  2.73321800   -1.56762400   -1.32482200
 C                  3.40371400    1.38072900   -0.52472800
 C                  2.77579100    2.63107700    0.15201000
 H                  3.32252900    3.52416000   -0.22043800
 H                  1.70729100    2.73895700   -0.13004800
 H                  2.84564100    2.63582300    1.25162800
 C                  3.24980300    1.64572500   -2.04343500
 H                  2.18096300    1.66078400   -2.34448700
 H                  3.67667500    2.64844100   -2.25667900
 H                  3.79265700    0.91666800   -2.67064300
 C                  4.91182300    1.32706400   -0.19121500
 H                  5.39257000    2.23960300   -0.60609700
 H                  5.10646300    1.32090800    0.89715800
 H                  5.41564800    0.44941800   -0.63875600
 C                  1.90725800   -1.30605100   -2.61546100
 H                  2.23088200   -0.42399000   -3.19097500
 H                  2.02314000   -2.19341800   -3.27469600
 H                  0.82881800   -1.19767900   -2.37589400
 C                  4.21144300   -1.80607900   -1.70470000
 H                  4.26272400   -2.70640500   -2.35511700
 H                  4.64373700   -0.96439900   -2.27706600
 H                  4.85419400   -1.99229100   -0.82324100
 C                  2.15038100   -2.88945100   -0.76180300
 H                  1.08884700   -2.76696300   -0.45790200
 H                  2.18411000   -3.64401200   -1.57623200
 H                  2.72827800   -3.29615200    0.08680800
 C                  4.19314500   -1.49739000    1.82998200
 H                  4.38054500   -1.67861900    2.91074300
 H                  4.18962800   -2.48266300    1.32863100
 H                  5.04488200   -0.91127000    1.43569100
 C                  1.70527100   -1.64959000    2.25229600
 H                  1.96968600   -1.91109100    3.30002200
 H                  0.73875200   -1.09925600    2.27575100
 H                  1.54667600   -2.59168700    1.70384900
 C                  2.86915700    0.47210300    2.63857500
 H                  2.94448100    0.09018100    3.67876300
 H                  3.73257100    1.13990500    2.47046800
 H                  1.93100200    1.06202600    2.56086000
 C                 -3.82597400   -2.50190500   -0.21242400
 F                 -4.39959000   -1.54268000   -0.94772800
 F                 -3.74825200   -3.61811500   -0.94255800
 F                 -4.58681800   -2.73888200    0.85941300
 O                 -1.61653700   -3.02170800    1.15580900

60
6a, MN15L in DMF, post-oxidative addition at chloride
0 1
 C                  2.20566100   -0.31163000   -0.97386500
 C                  0.94892400    0.32027900   -1.01174000
 C                  0.22219300    0.53024000    0.17890700
 C                  0.81056800    0.20870200    1.42060300
 C                  2.06622200   -0.42517300    1.47040500
 H                  0.54513300    0.63201100   -1.98231200
 H                  0.30038800    0.43312300    2.36389100
 H                  2.52226800   -0.70445600    2.42927800
 Cl                -0.50813700    3.59587700    0.29383700
 C                  2.72563300   -0.69164600    0.26678000
 H                  2.77027800   -0.50740100   -1.89626100
 P                 -2.84136100   -0.47514800   -0.06903800
 Pd                -1.52361700    1.43204000    0.09409900
 C                 -2.16514000   -1.98790500   -1.01964000
 C                 -4.35130200    0.21460200   -1.02230500
 C                 -3.38183000   -0.97164800    1.69399400
 C                 -4.15471100   -2.30720800    1.80161000
 H                 -3.51153600   -3.18272900    1.59685700
 H                 -4.51145600   -2.40217200    2.84926500
 H                 -5.03963300   -2.35625300    1.14121900
 C                 -2.12582700   -1.04277700    2.60194100
 H                 -1.73601200   -0.02250700    2.77970700
 H                 -2.44134500   -1.46239300    3.58084800
 H                 -1.30376300   -1.66607600    2.21116800
 C                 -4.24378800    0.14890700    2.33159500
 H                 -4.37606000   -0.11429600    3.40232800
 H                 -3.72568100    1.12902100    2.29276200
 H                 -5.25000600    0.25138600    1.88991800
 C                 -1.11209600   -2.73732800   -0.15942800
 H                 -1.55522400   -3.22336900    0.72905900
 H                 -0.68652600   -3.54072000   -0.79601600
 H                 -0.27743400   -2.08445100    0.16145000
 C                 -3.24041900   -3.02982400   -1.42576900
 H                 -2.70803500   -3.86345300   -1.93131900
 H                 -3.78921900   -3.45673600   -0.56803700
 H                 -3.97056900   -2.62803200   -2.15010000
 C                 -1.45611200   -1.49515900   -2.32663900
 H                 -1.31489900   -0.40157700   -2.36445900
 H                 -0.45318200   -1.96036100   -2.40363500
 H                 -2.03705100   -1.78792800   -3.22181500
 C                 -5.66795800   -0.57628500   -0.82820400
 H                 -6.42382000   -0.13630900   -1.51344900
 H                 -5.57271700   -1.64747200   -1.08101700
 H                 -6.07141200   -0.49658300    0.19650000
 C                 -4.04756200    0.27925300   -2.54044800
 H                 -3.98903800   -0.71233900   -3.02181600
 H                 -4.88459500    0.83214300   -3.01694500
 H                 -3.11421200    0.83996500   -2.74758800
 C                 -4.59041400    1.69508800   -0.60487700
 H                 -5.55264300    2.02066500   -1.05501400
 H                 -4.65717400    1.86908600    0.48137600
 H                 -3.81224800    2.36536500   -1.02994100
 O                  3.94979400   -1.42338000    0.27647700
 S                  5.30520300   -0.67349100    0.70361800
 O                  6.30290500   -1.71082200    0.81299900
 O                  5.06543500    0.31196200    1.73400600
 C                  5.67814200    0.26154100   -0.86654700
 F                  6.94634000    0.65771200   -0.83057900
 F                  5.48861900   -0.53702200   -1.91475200
 F                  4.87872500    1.32041100   -0.96334600

60
6b, MN15L in DMF, post-oxidative addition at triflate
 C                  1.90157000    4.02550900   -0.00664700
 C                  0.52401500    2.27890500    0.95131800
 C                  0.66869900    1.53476000   -0.23667300
 C                  1.40088900    2.05170600   -1.32010100
 H                  1.49789200    1.48273300   -2.25689300
 Pd                -0.42836200   -0.06351800   -0.42851500
 H                 -0.05189900    1.87767400    1.79946000
 C                  2.02951100    3.30783700   -1.20589100
 C                  1.14514300    3.53556800    1.07100000
 H                  2.61084200    3.72172300   -2.04050700
 H                  1.04966400    4.12337400    1.99368400
 O                 -2.79370000   -1.10694200   -0.76039400
 S                 -3.31992500    0.27274000   -0.86632600
 O                 -2.20179100    1.26043100   -0.98665700
 Cl                 2.69480800    5.58304800    0.14548500
 P                  1.25856200   -1.53855700    0.09086300
 C                  0.55705400   -2.46400200    1.61790100
 C                  1.26429100   -2.68211900   -1.44617500
 C                  3.05992500   -0.99233500    0.47358300
 C                  3.12926800    0.26848200    1.38845600
 H                  4.12314800    0.25532000    1.88367900
 H                  3.06810200    1.19532300    0.78969600
 H                  2.35944100    0.32326400    2.17423000
 C                  3.82530000   -0.59232400   -0.81383200
 H                  3.29408300    0.18485700   -1.39226000
 H                  4.79190700   -0.15691000   -0.48277900
 H                  4.05835300   -1.44585800   -1.47361900
 C                  3.87782300   -2.12511800    1.15208400
 H                  4.93496800   -1.78706400    1.17878100
 H                  3.56983300   -2.30987600    2.19615500
 H                  3.84981000   -3.08109300    0.60063000
 C                  1.39022600   -1.80961100   -2.72716500
 H                  2.32578200   -1.22972900   -2.78832700
 H                  1.36606400   -2.49710100   -3.59948000
 H                  0.53698700   -1.10736500   -2.82338800
 C                  2.36011900   -3.77475700   -1.47203200
 H                  2.17247900   -4.40675800   -2.36609300
 H                  3.38148500   -3.36765500   -1.57035100
 H                  2.32635700   -4.43572500   -0.58624100
 C                 -0.10333700   -3.40389000   -1.56936100
 H                 -0.96312600   -2.70512300   -1.55523000
 H                 -0.11100400   -3.91854500   -2.55309300
 H                 -0.25439700   -4.17618100   -0.79403600
 C                  1.07283400   -3.91014800    1.81828300
 H                  0.66405200   -4.27410300    2.78495700
 H                  0.70607700   -4.59612800    1.03269000
 H                  2.17148200   -3.99345900    1.87068700
 C                 -0.99494500   -2.52297500    1.54084200
 H                 -1.33983100   -3.11574400    2.41494000
 H                 -1.44169300   -1.51219000    1.62620400
 H                 -1.39436800   -3.00199400    0.63214900
 C                  0.84504200   -1.63410400    2.89511200
 H                  0.28970100   -2.11186600    3.72936400
 H                  1.91066300   -1.59963000    3.18075200
 H                  0.46296300   -0.59616500    2.79058300
 C                 -3.98457000    0.63070200    0.82605900
 F                 -3.00799600    0.54841600    1.74052700
 F                 -4.50090900    1.86386900    0.86558800
 F                 -4.94210100   -0.24753500    1.14408700
 O                 -4.45283500    0.49291900   -1.75694900

72
4-dmf, MN15L in DMF, pi complex with DMF coordinated
 C                 -1.85748400    1.27198300    0.46886100
 C                 -0.08925800    2.31559300   -0.85262300
 C                  0.21111400    3.09413600    0.31117500
 C                 -0.45955800    2.94016000    1.52096300
 H                 -0.18410800    3.54641800    2.39257600
 Cl                 1.46923800    4.30580500    0.17677700
 H                  0.31522000    2.63583400   -1.82324000
 C                 -1.51547800    1.99170500    1.60513000
 C                 -1.19886000    1.39798300   -0.78702200
 H                 -2.06628300    1.83693100    2.54219100
 H                 -1.66878500    0.98926500   -1.69481100
 O                 -2.93854400    0.34829100    0.56971100
 S                 -4.40583500    0.86554000    0.15253500
 O                 -5.30458200    0.68094500    1.26987800
 O                 -4.32853700    2.10411900   -0.59172900
 C                 -4.76929500   -0.49582200   -1.05875200
 F                 -5.91458800   -0.22181800   -1.67543900
 F                 -4.87796800   -1.65031200   -0.40334600
 F                 -3.78663600   -0.57660200   -1.95049200
 Pd                 0.65278600    0.25805000   -0.54837400
 P                  2.80806100   -0.52388200   -0.11941100
 C                  3.22812900   -0.18718000    1.72701500
 C                  2.88015700   -2.41948200   -0.42868300
 C                  4.14910200    0.31350600   -1.20632000
 C                  4.39135100   -1.00652200    2.33297500
 H                  5.33114700   -0.90725300    1.75820700
 H                  4.58457800   -0.62723200    3.36047300
 H                  4.15281800   -2.08243500    2.42288300
 C                  1.95733300   -0.41100100    2.59429800
 H                  2.22488300   -0.17897500    3.64874100
 H                  1.14351300    0.28025900    2.28451700
 H                  1.56507300   -1.44101400    2.56912900
 C                  3.54845100    1.31681400    1.91955300
 H                  2.74812300    1.95670500    1.49374400
 H                  3.59300300    1.51171500    3.01277900
 H                  4.52093900    1.62012000    1.49291200
 C                  5.61719700    0.14832800   -0.74944500
 H                  6.27425700    0.58489500   -1.53349900
 H                  5.83375300    0.68517000    0.19236900
 H                  5.91048800   -0.91009900   -0.61965000
 C                  3.83506800    1.82823100   -1.33838300
 H                  3.88796900    2.38759500   -0.39085500
 H                  4.58439200    2.26872200   -2.03218700
 H                  2.82523000    1.98332100   -1.77065700
 C                  4.03561000   -0.23109500   -2.65231800
 H                  2.98776400   -0.19300000   -3.01834700
 H                  4.65012100    0.42112800   -3.30901000
 H                  4.42020700   -1.26080900   -2.76106700
 C                  4.27306900   -3.08741000   -0.47228900
 H                  4.12633800   -4.18637900   -0.56312800
 H                  4.86758000   -2.76664000   -1.34794900
 H                  4.87194200   -2.90466500    0.43924000
 C                  2.03270000   -3.12597200    0.66120400
 H                  1.92864200   -4.19297000    0.36896600
 H                  2.49732500   -3.10454000    1.66302200
 H                  1.01289400   -2.69006300    0.71894200
 C                  2.13749700   -2.74160600   -1.75633800
 H                  2.67364600   -2.41373300   -2.66159900
 H                  2.02935900   -3.84677700   -1.82093400
 H                  1.12311000   -2.29536600   -1.75837500
 O                 -1.16667700   -1.84678800   -0.82173600
 C                 -2.00368800   -2.54551100   -0.23647600
 H                 -2.69845300   -3.21865600   -0.79549400
 N                 -2.20265500   -2.60417900    1.10297000
 C                 -3.28681700   -3.38952600    1.67896800
 H                 -2.88930500   -4.08635400    2.44312700
 H                 -4.02583300   -2.71573800    2.16204400
 H                 -3.79071800   -3.97014900    0.88549200
 C                 -1.41644900   -1.80835700    2.03825200
 H                 -0.83663500   -2.47509400    2.71018000
 H                 -0.72665800   -1.15933600    1.47099700
 H                 -2.09164100   -1.17862700    2.65410500

72
TS5a-dmf, MN15L in DMF, oxidative addition at chloride with DMF coordinated
 C                 -0.33145200   -0.87333400   -0.55998200
 C                 -2.27013700    0.50978100   -1.10171900
 C                 -2.83035100    0.08045500    0.09886500
 C                 -2.20445700   -0.84930000    0.95484400
 Pd                 1.15215300    0.38185500   -0.51323200
 H                 -2.81418400    1.19732500   -1.76439400
 C                 -0.99809000    0.00172400   -1.46512000
 C                 -0.95013500   -1.36843400    0.61420100
 H                 -0.59584500    0.19660000   -2.46929700
 H                 -0.44325700   -2.08107800    1.27635200
 H                 -2.68882200   -1.12903500    1.90106100
 P                  3.28470900   -0.26958300    0.26045100
 C                  4.42530600   -0.65321600   -1.22020600
 C                  3.30638100   -1.73468800    1.48923700
 C                  3.90719200    1.31776600    1.14787300
 C                  5.14401400    1.12837000    2.05733000
 H                  5.99673900    0.65252100    1.53830200
 H                  5.47331100    2.13560600    2.39222700
 H                  4.91427300    0.54247700    2.96627900
 C                  2.75521900    1.93613200    1.99343700
 H                  1.95957900    2.33766300    1.33711100
 H                  2.29294600    1.25081000    2.72179200
 H                  3.18522900    2.79123600    2.55908300
 C                  4.23769100    2.41838300    0.10465200
 H                  5.13880800    2.20700000   -0.49652100
 H                  3.38445900    2.61781400   -0.57358800
 H                  4.43173400    3.35334000    0.67265200
 C                  5.94144500   -0.49151700   -0.95727900
 H                  6.47919600   -0.84566400   -1.86318800
 H                  6.24808700    0.55463800   -0.78204800
 H                  6.28960800   -1.10340400   -0.10368000
 C                  4.18716500   -2.10582500   -1.70176600
 H                  3.10978700   -2.33352700   -1.82240300
 H                  4.67335500   -2.20631700   -2.69558200
 H                  4.64938000   -2.85683100   -1.03590000
 C                  4.00019500    0.24024900   -2.41711700
 H                  4.05630100    1.32377000   -2.22027300
 H                  4.67827000    0.01356900   -3.26798200
 H                  2.96283100   -0.00373500   -2.72972300
 C                  2.48520100   -2.92181000    0.91847200
 H                  2.25523800   -3.60591600    1.76273100
 H                  1.53750000   -2.59153500    0.46270400
 H                  3.03443800   -3.50847400    0.16373900
 C                  4.70385500   -2.27297200    1.87738800
 H                  4.55225600   -3.06995600    2.63748000
 H                  5.22501200   -2.73778900    1.02040700
 H                  5.36816300   -1.51091300    2.32130300
 C                  2.56705600   -1.29537800    2.77840500
 H                  2.43615200   -2.19425000    3.41602200
 H                  3.13070200   -0.55197100    3.36950300
 H                  1.55860100   -0.88742800    2.55082200
 O                  0.86325700    2.90685700   -0.86853400
 C                 -0.28098600    3.38062300   -1.01378400
 H                 -0.59453400    3.86950400   -1.96460900
 N                 -1.24549800    3.36296600   -0.07479400
 C                 -2.55716100    3.96490400   -0.30610800
 H                 -3.35081300    3.20157700   -0.17926200
 H                 -2.73492400    4.78596000    0.41518900
 H                 -2.60143100    4.36728300   -1.33316200
 C                 -0.99483700    2.75632800    1.23423300
 H                 -1.96397300    2.63069400    1.74994800
 H                 -0.51501100    1.76310900    1.11403600
 H                 -0.33072500    3.39875800    1.84630400
 O                 -4.05500000    0.64830300    0.55574100
 S                 -5.43844800    0.19066000   -0.13118500
 O                 -6.44992400    1.04651900    0.44044000
 O                 -5.28002100   -0.01517600   -1.55315900
 C                 -5.64969900   -1.49338700    0.64335100
 F                 -6.90563300   -1.88718100    0.46265000
 F                 -5.38624900   -1.41795500    1.94575300
 F                 -4.81814200   -2.35885100    0.06995300
 Cl                 0.28698700   -2.81479800   -2.02855000

72
TS5b-dmf, MN15L in DMF, oxidative addition at triflate with DMF coordinated
 C                 -1.31953800    0.14175900   -0.05088500
 C                 -2.53073700    2.18076300   -0.67175000
 C                 -2.97747300    2.26081600    0.64426900
 C                 -2.64703400    1.27870400    1.61381400
 Pd                 0.49644700    0.77020600   -0.37950600
 H                 -2.84521400    2.92179800   -1.42034000
 C                 -1.68909100    1.09568500   -1.04963800
 C                 -1.85831400    0.18194400    1.26657200
 H                 -1.49851800    0.89745200   -2.11390600
 H                 -1.60686200   -0.57960800    2.01422000
 H                 -2.99899700    1.39537800    2.64754200
 O                 -1.46653000   -1.58813400   -0.84327600
 S                 -2.85383000   -2.19166300   -0.99743500
 O                 -3.94318300   -1.27674200   -0.66705400
 Cl                -3.98078700    3.61216900    1.13992300
 C                 -2.85616700   -3.44222600    0.37007600
 O                 -2.96073500   -2.99673100   -2.21191800
 F                 -2.68840000   -2.84350200    1.55685200
 F                 -1.86652600   -4.32547100    0.19628400
 F                 -4.02136000   -4.10066800    0.38658900
 P                  2.36978100   -0.58783000    0.15384900
 C                  2.95990700   -1.42290700   -1.46135500
 C                  2.03674700   -1.93362000    1.47877300
 C                  3.75927100    0.56693900    0.80908400
 C                  4.93758600   -0.12529300    1.53371400
 H                  5.43198400   -0.89040600    0.90529400
 H                  5.69380400    0.65575800    1.76568000
 H                  4.64802900   -0.59241600    2.49203800
 C                  3.12407300    1.62478600    1.75608500
 H                  2.41905200    2.26961100    1.19538000
 H                  2.59626100    1.20436800    2.62765200
 H                  3.94556900    2.26922300    2.13823800
 C                  4.36013400    1.40403900   -0.34981800
 H                  4.98053700    0.81144100   -1.04489700
 H                  3.57942900    1.94044900   -0.91766800
 H                  5.02353700    2.16650300    0.11230600
 C                  4.40822300   -1.96685100   -1.45944000
 H                  4.56827200   -2.50993800   -2.41618500
 H                  5.17035300   -1.16921900   -1.40573700
 H                  4.59549300   -2.68121000   -0.63676800
 C                  2.01088000   -2.59738700   -1.80734800
 H                  0.94540300   -2.29309700   -1.75271600
 H                  2.22852700   -2.90541200   -2.85230700
 H                  2.17130300   -3.48196800   -1.16451000
 C                  2.79169400   -0.42022100   -2.63683300
 H                  3.36910500    0.51238400   -2.52828700
 H                  3.13683200   -0.92699700   -3.56410900
 H                  1.72235400   -0.15378300   -2.77184300
 C                  0.68723800   -2.64508200    1.20559600
 H                  0.52805200   -3.37871800    2.02596400
 H                 -0.14661100   -1.92630900    1.22272600
 H                  0.63918100   -3.19388200    0.25299100
 C                  3.12146700   -3.02870000    1.61939900
 H                  2.86033900   -3.64827300    2.50462300
 H                  3.14010700   -3.70560200    0.74457100
 H                  4.14042500   -2.63432200    1.77689500
 C                  1.83291700   -1.24275700    2.85172900
 H                  1.45405900   -2.00978500    3.55979900
 H                  2.75950000   -0.82516600    3.28245300
 H                  1.06982700   -0.43724700    2.78588000
 O                  1.43849900    2.86657800   -1.13846800
 C                  0.61421000    3.77396500   -1.38793300
 H                  0.45016000    4.13967400   -2.42642600
 N                 -0.13758300    4.39785600   -0.46626300
 C                 -1.04815200    5.48435900   -0.82478800
 H                 -2.08049900    5.23017300   -0.51363500
 H                 -0.74246900    6.42041600   -0.31867000
 H                 -1.02476500    5.63691200   -1.91777000
 C                 -0.01661400    4.04246000    0.94997200
 H                 -0.85408800    4.50945600    1.49832500
 H                 -0.06669100    2.94141700    1.07683900
 H                  0.94648400    4.40364000    1.36245500

72
6a-dmf, MN15L in DMF, post-oxidative addition at chloride with DMF coordinated
 C                 -0.71051700    0.07514100   -0.05740400
 C                 -1.29473300    0.05588800   -1.34289200
 C                 -1.51697800   -0.18692900    1.07184000
 Pd                 1.11942700    0.74246900    0.18174900
 H                 -0.68970700    0.30015700   -2.22916200
 C                 -2.64672000   -0.29524700   -1.51507900
 H                 -1.08822100   -0.14482500    2.08407800
 C                 -2.87115400   -0.53411000    0.91949500
 P                  2.16198500   -1.39131900    0.04182300
 C                 -3.40038300   -0.59284000   -0.37455500
 H                 -3.10873100   -0.33417700   -2.51055500
 H                 -3.50647900   -0.76352900    1.78674900
 C                  3.63591000   -1.20886400   -1.19728300
 C                  2.84805400   -1.78142300    1.78734100
 C                  1.12510200   -2.91442300   -0.55088700
 Cl                 0.07911000    2.95633500    0.30936300
 O                 -4.75218200   -1.03561600   -0.51735800
 S                 -5.89425900    0.04791800   -0.82827700
 O                 -5.41198300    1.09852500   -1.69713300
 O                 -7.09009800   -0.71542300   -1.09740100
 C                 -6.11782300    0.80580900    0.86197900
 F                 -7.27610800    1.45900700    0.87872900
 F                 -5.12282400    1.65092700    1.11698100
 F                 -6.13435600   -0.15486600    1.78348500
 C                  3.97808900   -2.83718400    1.86376800
 H                  4.23262300   -2.96638600    2.93800600
 H                  3.68628000   -3.82691500    1.47516200
 H                  4.90119200   -2.51713800    1.34988300
 C                  3.37184400   -0.47386000    2.43794900
 H                  2.56740900    0.28354100    2.52342300
 H                  3.71621700   -0.73287200    3.46210400
 H                  4.21910300   -0.01601400    1.90036600
 C                  1.68556400   -2.25230500    2.69536600
 H                  2.06384700   -2.27787800    3.73904500
 H                  0.83139400   -1.54377400    2.66327800
 H                  1.32533000   -3.26688700    2.44768400
 C                  1.82871500   -4.27555500   -0.29081200
 H                  1.75967300   -4.56935200    0.77340300
 H                  1.27537300   -5.04268800   -0.87321300
 H                  2.88466900   -4.32235600   -0.59784800
 C                 -0.28238000   -3.03263000    0.11683700
 H                 -0.58656000   -4.09690400    0.02246900
 H                 -0.32389400   -2.76514500    1.18345100
 H                 -1.03666300   -2.43004700   -0.41520500
 C                  0.81556300   -2.79707100   -2.06704100
 H                  0.09424500   -3.60580700   -2.31213600
 H                  0.32707000   -1.83426100   -2.30685100
 H                  1.69085800   -2.92604300   -2.72473100
 C                  4.25913200   -2.52605700   -1.72817600
 H                  3.57751700   -3.15762700   -2.32000500
 H                  5.09755400   -2.23535400   -2.39648300
 H                  4.68987400   -3.13713700   -0.91182600
 C                  4.83564800   -0.42138700   -0.60416600
 H                  5.41073300   -1.00313800    0.13796800
 H                  5.52209100   -0.20603500   -1.45136200
 H                  4.54240500    0.53631100   -0.15730800
 C                  3.12833600   -0.35332400   -2.39227400
 H                  3.92735500   -0.32837500   -3.16398400
 H                  2.20751200   -0.73687700   -2.86594200
 H                  2.93199000    0.68985100   -2.06987000
 O                  3.02086100    1.91649800    0.54515700
 C                  3.35300300    2.81350300   -0.26340200
 H                  2.65293700    3.19200200   -1.03916200
 N                  4.56697200    3.38443300   -0.28231700
 C                  4.90672800    4.42958500   -1.24542500
 H                  5.16363400    5.36442900   -0.71071200
 H                  5.77883100    4.11072100   -1.84806100
 H                  4.04777900    4.61331900   -1.91331000
 C                  5.61790700    3.00896100    0.66400800
 H                  5.97569100    3.91429900    1.19088000
 H                  5.21670500    2.28605500    1.39312200
 H                  6.46678100    2.55609100    0.11432300

72
6b-dmf, MN15L in DMF, post-oxidative addition at triflate with DMF coordinated
 C                  1.66527800   -3.84663000    0.14869500
 C                  0.66972600   -1.91319500    1.21029700
 C                  0.36142000   -1.37871400   -0.05620000
 C                  0.76602800   -2.06421700   -1.22019100
 H                  0.56614700   -1.63932000   -2.21571500
 Pd                -0.30325400    0.45511200   -0.20607100
 H                  0.40334900   -1.36941600    2.12838500
 C                  1.41749100   -3.30829800   -1.12440500
 C                  1.31567800   -3.15907600    1.32045900
 H                  1.72708000   -3.85357700   -2.02632200
 H                  1.54760000   -3.58795800    2.30479400
 O                  2.67785300    1.22178100    1.46951000
 S                  3.00132500    1.25510300    0.03690100
 O                  1.83305900    1.00137100   -0.85933500
 Cl                 2.46103700   -5.40785100    0.27665700
 P                 -2.54332900   -0.11547100    0.00776800
 C                 -3.13260500    0.35694000    1.76288000
 C                 -3.39741500    1.03861500   -1.28906600
 C                 -3.09803300   -1.92414200   -0.37147200
 C                 -2.28246700   -3.03023000    0.36817400
 H                 -2.90252100   -3.95074300    0.32021200
 H                 -1.33003000   -3.25124600   -0.14023600
 H                 -2.06929400   -2.82690100    1.42849900
 C                 -2.88202700   -2.22934700   -1.87664000
 H                 -1.83734100   -2.02317500   -2.18201700
 H                 -3.06423400   -3.31584400   -2.01794900
 H                 -3.56538700   -1.68863000   -2.55266200
 C                 -4.58489700   -2.18831300   -0.00191300
 H                 -4.87038800   -3.15050200   -0.47734500
 H                 -4.71104900   -2.31845500    1.08939200
 H                 -5.29797000   -1.42402500   -0.34517300
 C                 -2.50878300    1.05905700   -2.56662000
 H                 -2.25093400    0.06038800   -2.95927100
 H                 -3.06618900    1.60525700   -3.35772600
 H                 -1.56567700    1.60935100   -2.37492700
 C                 -4.84955300    0.65799700   -1.67598200
 H                 -5.19800100    1.42641900   -2.39798900
 H                 -4.94971200   -0.32171600   -2.17120900
 H                 -5.53504100    0.69088300   -0.80752900
 C                 -3.47166600    2.51890600   -0.82664400
 H                 -2.49151800    2.92889500   -0.54617600
 H                 -3.83696200    3.09629200   -1.70288500
 H                 -4.19165500    2.68890800   -0.00784400
 C                 -4.64793100    0.64151500    1.91018600
 H                 -4.83751700    0.84891200    2.98517400
 H                 -4.98734100    1.52532600    1.34507700
 H                 -5.27816100   -0.21898400    1.62633400
 C                 -2.33197800    1.60188100    2.22846000
 H                 -2.71609400    1.89608600    3.22842800
 H                 -1.25661500    1.34618500    2.33645000
 H                 -2.41902700    2.47300300    1.55645400
 C                 -2.77368800   -0.76121400    2.77156100
 H                 -2.94616000   -0.35473600    3.79041500
 H                 -3.40421600   -1.66177100    2.66247300
 H                 -1.70775900   -1.05267700    2.70372300
 C                  4.08006200   -0.22885300   -0.25056500
 F                  3.57225200   -1.33450100    0.29679100
 F                  4.23097600   -0.43801200   -1.56795100
 F                  5.29409400   -0.01537300    0.28240500
 O                  3.85709700    2.35375500   -0.42491600
 O                 -0.38074100    2.74211300   -0.30372100
 C                  0.36731400    3.23783100    0.57588200
 H                  0.28684100    2.94813500    1.64710100
 N                  1.33017000    4.12587700    0.31591400
 C                  2.16698400    4.68036700    1.37746900
 H                  3.22279100    4.40877200    1.18428600
 H                  2.06820400    5.78257100    1.40323100
 H                  1.85264700    4.26084700    2.34928200
 C                  1.60487600    4.53956500   -1.06256700
 H                  2.66672800    4.83335000   -1.12651600
 H                  1.41444200    3.68761200   -1.73829800
 H                  0.96365400    5.39625800   -1.34845700

12
DMF, MN15L in DMF, N,N-dimethylformamide
 O                 -1.97203700   -0.07169300   -0.00000300
 C                 -0.87523100   -0.63848000   -0.00001200
 H                 -0.78125400   -1.75211200   -0.00007000
 N                  0.33637600   -0.02577900    0.00008300
 C                  1.58210300   -0.78057600   -0.00001300
 H                  2.18006700   -0.53233000   -0.90004500
 H                  2.18000400   -0.53272700    0.90017300
 H                  1.36194600   -1.86289100   -0.00024800
 C                  0.45921900    1.42661100   -0.00002000
 H                  1.01590500    1.75771400   -0.89971400
 H                 -0.54782200    1.87322600    0.00019200
 H                  1.01626500    1.75779500    0.89942300

60
4, B3LYP-D3BJ in DMF, pi complex
 C                 -1.96795300    1.09150400    0.52345000
 C                 -0.79565000    2.46652800   -1.10626300
 C                 -0.69798200    3.45714900   -0.09322700
 C                 -1.23548200    3.28675400    1.17239400
 H                 -1.15108800    4.06843100    1.91859100
 Cl                 0.08430800    4.97943200   -0.49997400
 H                 -0.60105200    2.73076000   -2.14150500
 C                 -1.89955700    2.08054500    1.48005200
 C                 -1.42191300    1.22846200   -0.77403200
 H                 -2.32813900    1.91980300    2.46321500
 H                 -1.70669100    0.53078700   -1.55301200
 O                 -2.54387300   -0.15158800    0.89334700
 S                 -4.09201800   -0.48783400    0.50042000
 O                 -4.74580200   -1.02939100    1.68192800
 O                 -4.67676600    0.58151000   -0.29691300
 C                 -3.77004000   -1.94926500   -0.64385700
 F                 -4.94746900   -2.40536800   -1.07694400
 F                 -3.13224600   -2.91120300    0.02093200
 F                 -3.03291000   -1.55835800   -1.68546900
 Pd                 0.78645500    0.99748400   -0.64040900
 P                  2.22042600   -0.69826000    0.06400400
 C                  2.51890000   -0.52050900    1.95951200
 C                  1.44369900   -2.42840600   -0.27623800
 C                  3.91479500   -0.58905100   -0.84285400
 C                  3.11531700   -1.75343800    2.66150000
 H                  4.06725200   -2.06403200    2.22515200
 H                  3.29933000   -1.50661800    3.71590900
 H                  2.43775500   -2.60969200    2.64517600
 C                  1.17189900   -0.15179400    2.62403800
 H                  1.35215000    0.04785500    3.68886500
 H                  0.74904100    0.75008200    2.16928900
 H                  0.42393800   -0.94066200    2.55906500
 C                  3.44374400    0.68732900    2.21351600
 H                  3.07790100    1.58644400    1.70624600
 H                  3.45296100    0.89398400    3.29138100
 H                  4.47648800    0.50625700    1.91101100
 C                  5.07720400   -1.36463700   -0.19886600
 H                  5.96639600   -1.26568000   -0.83619400
 H                  5.34202000   -0.97507500    0.78639000
 H                  4.86194400   -2.43061800   -0.09698500
 C                  4.29271200    0.90670500   -0.95036900
 H                  4.50426600    1.37105000    0.01184800
 H                  5.19625300    0.99738300   -1.56788000
 H                  3.49064000    1.47742800   -1.43355800
 C                  3.74017400   -1.07530300   -2.29592900
 H                  2.90197800   -0.57235600   -2.78979300
 H                  4.65255800   -0.83011900   -2.85457800
 H                  3.59638200   -2.15439800   -2.36958300
 C                  2.41433700   -3.61953100   -0.19095800
 H                  1.84806500   -4.54882600   -0.34025200
 H                  3.18522300   -3.58472500   -0.96370900
 H                  2.90870400   -3.68761000    0.78044900
 C                  0.28183800   -2.66533200    0.70982900
 H                 -0.26648100   -3.55898500    0.38620000
 H                  0.62008700   -2.84693700    1.73132900
 H                 -0.42239300   -1.82870000    0.71305700
 C                  0.79393800   -2.39680400   -1.67855000
 H                  1.51532500   -2.29626800   -2.48875100
 H                  0.25092200   -3.33862600   -1.83318500
 H                  0.07927000   -1.57100800   -1.75500700

60
TS5a, B3LYP-D3BJ in DMF, oxidative addition at chloride
 C                  1.89208200    0.68291500   -1.47875400
 C                  0.89113600    1.63999900   -1.34486200
 C                  0.41250500    1.95865500   -0.05772600
 C                  1.03906200    1.44131400    1.09376300
 C                  2.04000800    0.48595400    0.94921400
 H                  0.45353600    2.10469400   -2.22026700
 H                  0.71287400    1.75118600    2.07910800
 H                  2.49165200    0.02798400    1.82223500
 Cl                -0.47276200    3.62798400    0.12287300
 C                  2.44151400    0.11306100   -0.33221700
 H                  2.23455900    0.37771300   -2.46156100
 P                 -2.79262600   -0.55339600    0.03123100
 Pd                -1.74921700    1.52033100    0.05493600
 C                 -1.93379500   -1.73241300   -1.22802900
 C                 -4.64383600   -0.35827100   -0.46981100
 C                 -2.71353200   -1.36028200    1.78026600
 C                 -3.00911900   -2.87018700    1.83128800
 H                 -2.25001700   -3.46027700    1.31354200
 H                 -3.00917800   -3.19347700    2.88094500
 H                 -3.98447600   -3.12202000    1.40966400
 C                 -1.31073700   -1.09381600    2.37058800
 H                 -1.11519300   -0.01907300    2.42493000
 H                 -1.27813700   -1.50414100    3.38870400
 H                 -0.50140800   -1.55039700    1.80311500
 C                 -3.69606400   -0.63371500    2.72122300
 H                 -3.50146500   -0.97041200    3.74751700
 H                 -3.54911000    0.45105000    2.69391500
 H                 -4.74182700   -0.85477200    2.50221800
 C                 -0.56626600   -2.15745000   -0.65556400
 H                 -0.65323100   -2.85750800    0.17703200
 H                 -0.00236500   -2.66477600   -1.44862500
 H                  0.02176600   -1.29464300   -0.33323100
 C                 -2.72934000   -2.99414900   -1.60735200
 H                 -2.10966800   -3.61363000   -2.26968900
 H                 -2.99503900   -3.60282800   -0.74108400
 H                 -3.64555600   -2.75769300   -2.15300700
 C                 -1.62120900   -0.93230200   -2.51276300
 H                 -1.05655500   -0.02573700   -2.28123100
 H                 -1.00643600   -1.55984900   -3.17156100
 H                 -2.51233100   -0.64706800   -3.07017800
 C                 -5.54923300   -1.56412300   -0.16013700
 H                 -6.55628400   -1.35724400   -0.54674500
 H                 -5.19795600   -2.48344900   -0.63314000
 H                 -5.64763800   -1.74789700    0.91167700
 C                 -4.72807900   -0.05412800   -1.97907700
 H                 -4.50144300   -0.92210300   -2.60032900
 H                 -5.75570800    0.25236500   -2.21229000
 H                 -4.06237000    0.76841400   -2.26132300
 C                 -5.20517400    0.89640400    0.23800800
 H                 -6.22621400    1.07441000   -0.12475000
 H                 -5.25350900    0.79871900    1.32168500
 H                 -4.59850200    1.77878600    0.00406500
 O                  3.39481000   -0.92900700   -0.46320500
 S                  4.94817600   -0.58765900   -0.83445100
 O                  5.07715500    0.73755700   -1.42343600
 O                  5.48199900   -1.78550000   -1.46242400
 C                  5.70728000   -0.50435500    0.88947600
 F                  7.02620000   -0.34477400    0.76105100
 F                  5.19497700    0.53020100    1.55960200
 F                  5.45457800   -1.63507800    1.54854800

60
TS5b, B3LYP-D3BJ in DMF, oxidative addition at triflate
 C                 -0.81477200    3.93931200   -0.05970900
 C                 -1.25728900    2.12206700    1.46883500
 C                 -1.59125200    1.33350200    0.34631200
 C                 -1.66796500    1.86564000   -0.95980700
 H                 -2.05307300    1.27256700   -1.78163400
 Pd                -0.09128500    0.06708000    0.25624100
 H                 -1.34285700    1.72425600    2.47399300
 C                 -1.23334000    3.17896000   -1.15746800
 C                 -0.82777800    3.43474500    1.24346600
 H                 -1.22875500    3.60579100   -2.15485600
 H                 -0.51613000    4.05545000    2.07692400
 O                 -3.12707900    0.34921100    0.71970100
 S                 -3.08222300   -1.18379700    0.80039500
 O                 -1.72463600   -1.73710600    0.59224600
 Cl                -0.27345000    5.59327200   -0.32804900
 P                  2.15084300   -0.70442200   -0.04101400
 C                  2.96616000   -1.11846900    1.64742400
 C                  2.17975000   -2.26538100   -1.16105600
 C                  3.14319900    0.70594400   -0.89334000
 C                  2.73356200    2.04893200   -0.24387000
 H                  3.22718100    2.86277100   -0.79100600
 H                  1.65177100    2.20667200   -0.30941900
 H                  3.02378400    2.13373000    0.80217900
 C                  2.70407500    0.81426200   -2.36791600
 H                  1.61562500    0.89169600   -2.45843100
 H                  3.13798900    1.72994000   -2.78913400
 H                  3.05256700   -0.01928900   -2.97972900
 C                  4.67422800    0.55893400   -0.84153200
 H                  5.12880700    1.38040800   -1.41126900
 H                  5.06319000    0.61912600    0.17721400
 H                  5.01886300   -0.37884700   -1.28289300
 C                  1.12730500   -2.06449100   -2.27657100
 H                  1.37306200   -1.25882000   -2.96676800
 H                  1.05785000   -2.99132500   -2.86104300
 H                  0.13929600   -1.85881800   -1.85070300
 C                  3.54038100   -2.60675600   -1.79273500
 H                  3.44359900   -3.54211200   -2.36013300
 H                  3.87878000   -1.83882100   -2.49165900
 H                  4.32178100   -2.75432100   -1.04378900
 C                  1.68880100   -3.48168600   -0.34881300
 H                  0.72914200   -3.28087000    0.13785600
 H                  1.54015400   -4.31904400   -1.04241100
 H                  2.40694400   -3.81062200    0.40406700
 C                  4.26344500   -1.94270700    1.57132200
 H                  4.66537700   -2.06643000    2.58583900
 H                  4.09832500   -2.94294300    1.16536900
 H                  5.03255900   -1.45379800    0.96913600
 C                  1.92271600   -1.87217600    2.50476300
 H                  2.34808100   -2.04021900    3.50286800
 H                  1.00921900   -1.27894300    2.62244000
 H                  1.64436400   -2.84331800    2.09834600
 C                  3.25563000    0.19142700    2.40841200
 H                  3.54234500   -0.06459900    3.43625800
 H                  4.07896200    0.76246400    1.97637000
 H                  2.36906500    0.83174700    2.46092300
 C                 -4.01611400   -1.66634700   -0.75134100
 F                 -3.39494300   -1.16988500   -1.83128400
 F                 -4.06141300   -3.00197800   -0.85375300
 F                 -5.26779600   -1.19112100   -0.71401800
 O                 -3.87131900   -1.71024600    1.92017400

60
6a, B3LYP-D3BJ in DMF, post-oxidative addition at chloride
 C                  2.25559000   -0.07781500   -1.06438000
 C                  0.97977600    0.49278200   -1.05264800
 C                  0.20092400    0.46311700    0.11263200
 C                  0.71553100   -0.11579900    1.27764600
 C                  1.98927000   -0.69550100    1.27561900
 H                  0.59773100    0.94576200   -1.96125000
 H                  0.13664300   -0.13583400    2.19265900
 H                  2.38851600   -1.16304400    2.16957000
 Cl                -0.44746000    3.54449500    0.39033600
 C                  2.73087700   -0.66837400    0.10138700
 H                  2.85737200   -0.07554700   -1.96688600
 P                 -2.92741300   -0.44750800   -0.09183200
 Pd                -1.51659600    1.41405100    0.10482000
 C                 -2.27878700   -2.14974800   -0.70685200
 C                 -4.27537000    0.18768700   -1.31666800
 C                 -3.70879600   -0.66230700    1.65628600
 C                 -4.59289400   -1.91348600    1.81538100
 H                 -4.02522200   -2.84201900    1.73718900
 H                 -5.03893800   -1.89142200    2.81782200
 H                 -5.41105700   -1.94628200    1.09362800
 C                 -2.56807200   -0.70739200    2.69676000
 H                 -2.00363300    0.22971900    2.69526100
 H                 -3.01506000   -0.82893100    3.69128500
 H                 -1.87228700   -1.53147000    2.54662100
 C                 -4.55530600    0.57706000    2.01547300
 H                 -4.85570900    0.48338900    3.06621000
 H                 -3.98725000    1.50740300    1.92289800
 H                 -5.46927300    0.65836000    1.42591100
 C                 -1.47128300   -2.84768700    0.40725900
 H                 -2.09121600   -3.17920100    1.24120200
 H                 -1.00907200   -3.74248900   -0.02737700
 H                 -0.66700400   -2.21591500    0.78839000
 C                 -3.40611800   -3.09942000   -1.16081800
 H                 -2.95277600   -4.07028000   -1.39712400
 H                 -4.16105600   -3.26901600   -0.39240200
 H                 -3.90534300   -2.74995100   -2.06605100
 C                 -1.30313900   -1.94991900   -1.88593900
 H                 -0.41485700   -1.40079100   -1.57942700
 H                 -0.98277800   -2.94295200   -2.22587400
 H                 -1.74496300   -1.43939000   -2.73938400
 C                 -5.64097200   -0.51168000   -1.18978300
 H                 -6.30077200   -0.11725900   -1.97327800
 H                 -5.57963200   -1.59206500   -1.32611900
 H                 -6.12459100   -0.31243600   -0.23187500
 C                 -3.76949500    0.04427700   -2.76636200
 H                 -3.73841300   -0.99081900   -3.10839900
 H                 -4.46594900    0.58151100   -3.42174500
 H                 -2.78004000    0.49396600   -2.89608200
 C                 -4.46729900    1.70545800   -1.09338400
 H                 -5.22998800    2.06497600   -1.79510700
 H                 -4.79414500    1.96826500   -0.08880300
 H                 -3.54501300    2.25500900   -1.31726200
 O                  3.98734600   -1.33367600    0.05518500
 S                  5.30838400   -0.65132100    0.71989300
 O                  6.20321100   -1.74844600    1.05087300
 O                  4.95128600    0.39065400    1.67156700
 C                  6.04726700    0.20347700   -0.78824600
 F                  7.23037700    0.71588500   -0.44315200
 F                  6.21157900   -0.68048900   -1.77250200
 F                  5.23672200    1.18272600   -1.19474800

60
6b, B3LYP-D3BJ in DMF, post-oxidative addition at triflate
 C                 -1.92967100    3.74106800   -0.10515300
 C                 -1.21873700    1.67363600    0.90517800
 C                 -0.67152100    1.27341000   -0.31613000
 C                 -0.77288900    2.10254100   -1.43763600
 H                 -0.35817800    1.79914400   -2.39373300
 Pd                -0.00223900   -0.54613900   -0.55045200
 H                 -1.16043900    1.03403200    1.77897100
 C                 -1.40506200    3.34707800   -1.33578600
 C                 -1.85177300    2.91652100    1.01668800
 H                 -1.48060200    3.99711300   -2.20149400
 H                 -2.27352400    3.23433000    1.96479100
 O                 -1.85953300   -3.42475800   -0.37653700
 S                 -2.73922800   -2.30021200   -0.74997700
 O                 -2.01033900   -1.09031000   -1.28316500
 Cl                -2.71648100    5.31529500    0.03355500
 P                  2.17758600   -0.14441700    0.10448600
 C                  2.33216400   -0.81450700    1.89850400
 C                  3.11952300   -1.32338000   -1.11429300
 C                  2.94966000    1.61509200   -0.00037900
 C                  2.04580200    2.68464200    0.65546600
 H                  2.62323500    3.61700400    0.69028300
 H                  1.15115200    2.87140100    0.06659700
 H                  1.74279800    2.44874700    1.67273100
 C                  3.08501200    2.02647400   -1.48047500
 H                  2.14167900    1.91266300   -2.02180300
 H                  3.35659300    3.08856100   -1.51033500
 H                  3.86657800    1.47858300   -2.00817600
 C                  4.33258500    1.69251900    0.68097700
 H                  4.76631300    2.67292800    0.44847800
 H                  4.25528400    1.62538400    1.76809600
 H                  5.03495800    0.93439800    0.33721500
 C                  2.59452700   -1.06821600   -2.54689600
 H                  2.78462000   -0.05764100   -2.90442000
 H                  3.10512900   -1.76250300   -3.22592000
 H                  1.51850100   -1.25576700   -2.62447300
 C                  4.65012300   -1.14784200   -1.10554500
 H                  5.08144800   -1.89755000   -1.78065000
 H                  4.96314900   -0.16941700   -1.47236000
 H                  5.08782200   -1.30687800   -0.11809700
 C                  2.81607300   -2.80723700   -0.80128500
 H                  1.75209100   -3.05814700   -0.85420000
 H                  3.31853500   -3.41008100   -1.56749200
 H                  3.20411700   -3.13086400    0.16462900
 C                  3.74774200   -1.29695200    2.26905800
 H                  3.73859300   -1.60265800    3.32285200
 H                  4.06445900   -2.16257400    1.68535200
 H                  4.50147500   -0.51539300    2.16158600
 C                  1.33029500   -1.97878600    2.07233600
 H                  1.43120800   -2.36751800    3.09344200
 H                  0.29907000   -1.63559400    1.94410700
 H                  1.49986900   -2.80783900    1.38611100
 C                  1.90589700    0.27134500    2.90642300
 H                  1.83357700   -0.19778200    3.89512600
 H                  2.62923900    1.08413800    2.98623500
 H                  0.92462200    0.69012000    2.66923800
 C                 -3.42523100   -1.69031900    0.88849200
 F                 -2.43806300   -1.42485000    1.76116900
 F                 -4.14780800   -0.57101800    0.71330600
 F                 -4.22197000   -2.62998500    1.42889200
 O                 -3.94173600   -2.62095200   -1.53999400

72
4-dmf, B3LYP-D3BJ in DMF, pi complex with DMF coordinated
 C                 -2.02327200    1.07362600    0.50330500
 C                 -0.24603000    2.16059400   -0.75170700
 C                 -0.07380100    3.00923400    0.37732200
 C                 -0.80974900    2.87180300    1.53647900
 H                 -0.63800600    3.52547100    2.38417200
 Cl                 1.11231700    4.30597200    0.25852100
 H                  0.16141400    2.47603900   -1.70586600
 C                 -1.79785200    1.86180000    1.60825400
 C                 -1.29285600    1.18296000   -0.70612900
 H                 -2.37486900    1.71724600    2.51476600
 H                 -1.68852400    0.74308500   -1.61589100
 O                 -2.98962000    0.03620800    0.58371200
 S                 -4.58123300    0.33809700    0.47989800
 O                 -5.24203600   -0.69326000    1.26442700
 O                 -4.87613400    1.75534100    0.63588400
 C                 -4.88477700   -0.10125000   -1.32643900
 F                 -6.19720900   -0.03589500   -1.56138700
 F                 -4.44704700   -1.33711900   -1.56993800
 F                 -4.24595400    0.76380600   -2.11748200
 Pd                 0.60661800    0.11350800   -0.47962500
 P                  2.87450000   -0.39624200   -0.13597800
 C                  3.36694300    0.08706300    1.66803200
 C                  3.20557800   -2.28765400   -0.35663600
 C                  4.04286300    0.54777300   -1.34783700
 C                  4.65773700   -0.55177900    2.21076600
 H                  5.52735300   -0.33035300    1.58848200
 H                  4.85718100   -0.14831500    3.21302000
 H                  4.57787400   -1.63603900    2.31090600
 C                  2.18617500   -0.28314700    2.59401400
 H                  2.42281700    0.04765000    3.61432800
 H                  1.27110300    0.22518000    2.27231300
 H                  1.98316100   -1.35264800    2.63327700
 C                  3.49948900    1.61938700    1.77262500
 H                  2.61840900    2.12752900    1.37337100
 H                  3.58518300    1.88589800    2.83430200
 H                  4.38746200    2.00746300    1.27068200
 C                  5.52938100    0.59251700   -0.94916600
 H                  6.09405100    1.09289100   -1.74779800
 H                  5.69618600    1.16232900   -0.03272600
 H                  5.96041100   -0.40128100   -0.81508400
 C                  3.51917500    1.99239900   -1.49678500
 H                  3.55006200    2.56570300   -0.57239600
 H                  4.14171800    2.51532000   -2.23538300
 H                  2.48639300    1.99353500   -1.85425500
 C                  3.92884900   -0.07606700   -2.75355400
 H                  2.88355900   -0.17496600   -3.06530000
 H                  4.42828200    0.59021300   -3.46890700
 H                  4.41294800   -1.05112200   -2.82859900
 C                  4.67994300   -2.71252200   -0.47749500
 H                  4.72750900   -3.80913600   -0.52766900
 H                  5.14865400   -2.32986200   -1.38671300
 H                  5.28278700   -2.39626000    0.37607300
 C                  2.56850600   -3.05208700    0.82194200
 H                  2.60362600   -4.12585400    0.59577400
 H                  3.09589500   -2.90440200    1.76567900
 H                  1.51893500   -2.77827700    0.95548900
 C                  2.43939500   -2.76309600   -1.61269800
 H                  2.82533200   -2.34087500   -2.53973100
 H                  2.53777300   -3.85526400   -1.68466600
 H                  1.37617500   -2.52163800   -1.53616500
 O                 -0.82114500   -2.03326800   -0.93119800
 C                 -1.67797900   -2.69788700   -0.32937300
 H                 -2.39004600   -3.32709400   -0.88525600
 N                 -1.85751900   -2.75756400    1.00172500
 C                 -2.94297700   -3.53829700    1.58012700
 H                 -2.54632800   -4.24605600    2.31646100
 H                 -3.66181700   -2.87433600    2.07347600
 H                 -3.45776500   -4.09577400    0.79428700
 C                 -1.04959000   -1.97931400    1.92810700
 H                 -0.47369400   -2.64558300    2.58049800
 H                 -0.36849700   -1.33947600    1.36403000
 H                 -1.69919300   -1.35043700    2.54588500

72
TS5a-dmf, B3LYP-D3BJ in DMF, oxidative addition at chloride with DMF coordinated
 C                 -0.32689200   -0.90156100   -0.61883400
 C                 -2.24457300    0.48825800   -1.19591300
 C                 -2.84439800    0.05874100   -0.02704700
 C                 -2.24470000   -0.86971300    0.83708800
 Pd                 1.13177100    0.39345500   -0.51448500
 H                 -2.75580200    1.17248000   -1.86457100
 C                 -0.96974500   -0.01717500   -1.52344700
 C                 -0.98741400   -1.37542900    0.53309900
 H                 -0.56018300    0.17780500   -2.50956100
 H                 -0.50546300   -2.07453100    1.20546600
 H                 -2.74259300   -1.15215700    1.75872000
 P                  3.24338300   -0.31933300    0.28448600
 C                  4.35582200   -0.77179000   -1.21229700
 C                  3.17457400   -1.80442100    1.50543400
 C                  4.00493600    1.20494800    1.19715500
 C                  5.21203700    0.87465400    2.09461300
 H                  6.00760500    0.35024800    1.56164700
 H                  5.62998400    1.81906400    2.46695700
 H                  4.92951500    0.28307500    2.96784300
 C                  2.90839600    1.87024300    2.06033700
 H                  2.10601600    2.26157200    1.43423800
 H                  2.47375500    1.20746900    2.80677100
 H                  3.36173900    2.71680400    2.59259900
 C                  4.43445200    2.27582100    0.17141000
 H                  5.30594200    1.98290800   -0.41504100
 H                  3.61822600    2.54445700   -0.50138000
 H                  4.71075900    3.17925100    0.73027100
 C                  5.86935300   -0.72068500   -0.92981300
 H                  6.39844600   -1.06712500   -1.82724900
 H                  6.22888100    0.28583000   -0.71121200
 H                  6.16084700   -1.37468500   -0.10516200
 C                  4.00570000   -2.18863100   -1.70834400
 H                  2.92891100   -2.33422100   -1.82773000
 H                  4.47638300   -2.32797400   -2.69006200
 H                  4.39980100   -2.96641600   -1.05128800
 C                  4.00713200    0.18972300   -2.37018500
 H                  4.19340100    1.23756900   -2.13744200
 H                  4.62363300   -0.07483300   -3.23889800
 H                  2.95509100    0.08557300   -2.65663300
 C                  2.31407300   -2.93246700    0.89750300
 H                  1.99900800   -3.60141500    1.70814800
 H                  1.42762100   -2.55800900    0.39232700
 H                  2.86561200   -3.53440200    0.17689800
 C                  4.54211000   -2.40727500    1.88002700
 H                  4.36911700   -3.22161200    2.59611000
 H                  5.04757500   -2.84297700    1.01531500
 H                  5.21825100   -1.69391600    2.35053800
 C                  2.45700500   -1.33408100    2.78709000
 H                  2.26033200   -2.21188700    3.41431700
 H                  3.05965600   -0.64349700    3.37885800
 H                  1.49521000   -0.86113900    2.56235400
 O                  1.31748700    2.68769800   -0.80586900
 C                  0.32498400    3.44342800   -0.90309900
 H                  0.25795000    4.14410700   -1.74528900
 N                 -0.71288300    3.50770200   -0.06439300
 C                 -1.79355800    4.46697700   -0.28438600
 H                 -2.74604600    3.93610100   -0.37978600
 H                 -1.85470000    5.16059100    0.56083900
 H                 -1.60607300    5.03310000   -1.19860700
 C                 -0.78782700    2.71910400    1.16266800
 H                 -1.82635600    2.42999200    1.33417200
 H                 -0.17781700    1.81861400    1.07105100
 H                 -0.43254500    3.30965500    2.01476900
 O                 -4.08423200    0.62720500    0.37106500
 S                 -5.47822000    0.15216900   -0.33032700
 O                 -6.40606500    1.25839900   -0.15954900
 O                 -5.23853000   -0.48637200   -1.61628000
 C                 -6.02677800   -1.19813300    0.86540400
 F                 -7.23147400   -1.63049300    0.48728400
 F                 -6.09499100   -0.70540300    2.10216300
 F                 -5.15748900   -2.21046100    0.83271500
 Cl                 0.23329400   -2.88790900   -2.03120400

72
TS5b-dmf, B3LYP-D3BJ in DMF, oxidative addition at triflate with DMF coordinated
 C                 -1.32842500    0.35289000   -0.06460000
 C                 -2.18581600    2.52096600   -0.79622900
 C                 -2.64873200    2.73103100    0.48741500
 C                 -2.51592400    1.75247700    1.49579200
 Pd                 0.58044600    0.73816800   -0.36406000
 H                 -2.34740700    3.25786100   -1.57593100
 C                 -1.52221600    1.30681500   -1.10256500
 C                 -1.89802100    0.54574800    1.21836700
 H                 -1.34578400    1.04637500   -2.14136100
 H                 -1.80601000   -0.21042200    1.98787600
 H                 -2.88464500    1.95312800    2.49648000
 O                 -1.63358300   -1.36799900   -0.66839100
 S                 -3.05449500   -1.86851900   -0.97116400
 O                 -4.09529000   -0.84319300   -0.82350800
 Cl                -3.43613300    4.25805600    0.89249400
 C                 -3.34675000   -3.06157600    0.44914900
 O                 -3.07553100   -2.71857800   -2.17091300
 F                 -3.25097700   -2.42710100    1.62821600
 F                 -2.44741300   -4.05637200    0.42361300
 F                 -4.57647700   -3.59231000    0.34826600
 P                  2.22490000   -0.90147100    0.15180500
 C                  2.41886100   -2.02850400   -1.39661900
 C                  1.84395200   -2.00412300    1.68224700
 C                  3.89751500    0.01085900    0.46774000
 C                  5.00816600   -0.84677700    1.10170000
 H                  5.23597800   -1.74164800    0.51896900
 H                  5.92427900   -0.24321100    1.15143700
 H                  4.76989500   -1.15171600    2.12267600
 C                  3.62058600    1.22920800    1.37925500
 H                  2.91192200    1.91405900    0.90992100
 H                  3.24265700    0.95961900    2.36436300
 H                  4.56560100    1.76939300    1.52514900
 C                  4.42994500    0.59514200   -0.85829600
 H                  4.79312500   -0.16950200   -1.54648900
 H                  3.67911300    1.20771700   -1.36116500
 H                  5.28188900    1.24548500   -0.62058600
 C                  3.74969400   -2.79858300   -1.48291500
 H                  3.71935600   -3.44606300   -2.36928600
 H                  4.61276100   -2.14017100   -1.59405000
 H                  3.91797600   -3.43923000   -0.61487000
 C                  1.26420600   -3.04958500   -1.45210400
 H                  0.28936800   -2.57082000   -1.33755400
 H                  1.28907600   -3.53420300   -2.43677200
 H                  1.36400100   -3.83892500   -0.70447500
 C                  2.25500300   -1.13987100   -2.65090400
 H                  3.01439600   -0.36359200   -2.73669000
 H                  2.32696700   -1.77794000   -3.54144200
 H                  1.27189100   -0.65652200   -2.65754000
 C                  0.36702900   -2.44133800    1.63452700
 H                  0.14331900   -2.99829500    2.55355000
 H                 -0.29264400   -1.57759200    1.59078300
 H                  0.12917700   -3.08384100    0.79095800
 C                  2.72156700   -3.26332800    1.81121100
 H                  2.46983200   -3.76545000    2.75484700
 H                  2.53455100   -3.97825400    1.00707600
 H                  3.78913800   -3.04191900    1.83112400
 C                  1.98681800   -1.15393900    2.96106300
 H                  1.58319700   -1.73013800    3.80306200
 H                  3.02346400   -0.91401900    3.20155600
 H                  1.41414400   -0.22302700    2.89119600
 O                  1.79375300    2.59592500   -1.15323800
 C                  1.25375400    3.71788300   -1.25866200
 H                  1.26748200    4.24746500   -2.22080100
 N                  0.62857500    4.38416100   -0.28304200
 C                  0.07637000    5.71652300   -0.51576800
 H                 -0.99417600    5.71886500   -0.28930300
 H                  0.57902000    6.44866500    0.12537200
 H                  0.22188200    5.99801600   -1.56051400
 C                  0.56171000    3.86755300    1.08127800
 H                 -0.34880300    4.23900900    1.55396000
 H                  0.53771000    2.77473300    1.06668500
 H                  1.43168900    4.19866600    1.66005200

72
6a-dmf, B3LYP-D3BJ in DMF, post-oxidative addition at chloride with DMF coordinated
 C                 -0.64220600    0.11792500   -0.11646500
 C                 -1.24272100    0.05176400   -1.38268200
 C                 -1.43517900   -0.09907100    1.02000600
 Pd                 1.21602800    0.74383900    0.07213700
 H                 -0.65659200    0.23746100   -2.27740900
 C                 -2.59752600   -0.26426200   -1.52188400
 H                 -0.99938600   -0.04052700    2.01247700
 C                 -2.79232000   -0.41025100    0.90192100
 P                  2.17079800   -1.44330500    0.03623400
 C                 -3.34383500   -0.49471200   -0.37157900
 H                 -3.06028100   -0.33365900   -2.50096400
 H                 -3.40232200   -0.59753200    1.77944500
 C                  3.72196900   -1.33496400   -1.13121800
 C                  2.75355500   -1.82218100    1.83177900
 C                  1.11097000   -2.94638400   -0.58430800
 Cl                 0.24076900    2.99436300    0.12918300
 O                 -4.70539100   -0.90077400   -0.49302800
 S                 -5.86279700    0.19360400   -0.82097200
 O                 -5.30938400    1.40047100   -1.41863600
 O                 -6.95923300   -0.54973600   -1.42164700
 C                 -6.42297100    0.64941800    0.91965200
 F                 -7.47771000    1.46225800    0.82133300
 F                 -5.43695900    1.27426800    1.56677400
 F                 -6.76810700   -0.45260800    1.58646300
 C                  3.84684400   -2.90213400    1.94650200
 H                  4.07563200   -3.04274600    3.01097200
 H                  3.53374800   -3.86770000    1.55004900
 H                  4.77598800   -2.61494900    1.45320200
 C                  3.27590200   -0.51493600    2.46472000
 H                  2.49805300    0.25386600    2.48462700
 H                  3.57019600   -0.73193800    3.49952500
 H                  4.14028200   -0.10150500    1.94879500
 C                  1.54482700   -2.26096500    2.68228100
 H                  1.85730300   -2.27944200    3.73373600
 H                  0.70977600   -1.55935300    2.59875500
 H                  1.19323200   -3.26295400    2.43132500
 C                  1.76972700   -4.31133300   -0.28300500
 H                  1.68841200   -4.56858600    0.77559600
 H                  1.21921900   -5.07882000   -0.84183000
 H                  2.81467500   -4.38176100   -0.57504700
 C                 -0.30364800   -3.00083100    0.04353400
 H                 -0.70281400   -4.00523500   -0.14747700
 H                 -0.32663600   -2.83753800    1.11762100
 H                 -0.97792300   -2.28879500   -0.42181000
 C                  0.87864900   -2.81231300   -2.10440300
 H                  0.14160900   -3.56939400   -2.40042700
 H                  0.46533700   -1.83495400   -2.36385700
 H                  1.77476800   -2.98437900   -2.69997000
 C                  4.30403400   -2.68394600   -1.59868100
 H                  3.62073000   -3.27114400   -2.21131900
 H                  5.18373900   -2.46675100   -2.21809600
 H                  4.64269700   -3.29991300   -0.76215300
 C                  4.88779800   -0.57613400   -0.46143300
 H                  5.36463200   -1.15501700    0.33113300
 H                  5.64943100   -0.39651900   -1.23115500
 H                  4.58133300    0.38568000   -0.06219400
 C                  3.29705200   -0.50869800   -2.36643300
 H                  4.15804500   -0.42109400   -3.04138300
 H                  2.48048400   -0.96392900   -2.92758500
 H                  2.98653900    0.49948400   -2.07979400
 O                  3.15258300    1.81038300    0.37091500
 C                  3.45228300    2.82020400   -0.30580400
 H                  2.79507700    3.18717400   -1.09881700
 N                  4.57125100    3.52418200   -0.13005900
 C                  4.87776300    4.67955600   -0.96745600
 H                  4.97316800    5.57642600   -0.34640000
 H                  5.82010500    4.51439300   -1.50034700
 H                  4.07780600    4.83073000   -1.69481600
 C                  5.54276100    3.17688700    0.90302500
 H                  5.71755400    4.04542100    1.54636500
 H                  5.15384500    2.35149200    1.49771300
 H                  6.49020500    2.88202600    0.43920700

72
6b-dmf, B3LYP-D3BJ in DMF, post-oxidative addition at triflate with DMF coordinated
0 1
 C                 -1.59425400    4.00755000   -0.00372900
 C                 -0.72527800    2.05616300    1.10062900
 C                 -0.34805700    1.51583200   -0.13372900
 C                 -0.62780700    2.22957600   -1.30504200
 H                 -0.36291600    1.82185800   -2.27619600
 Pd                 0.23746700   -0.35536000   -0.23916600
 H                 -0.53598400    1.51421500    2.02217800
 C                 -1.25101500    3.48116000   -1.24858300
 C                 -1.34733200    3.30622400    1.17516300
 H                 -1.46144500    4.03503400   -2.15810400
 H                 -1.63309400    3.72442600    2.13523200
 O                 -2.63319400   -1.33209800    1.50984200
 S                 -2.99394800   -1.28655800    0.07837700
 O                 -1.90169800   -0.78628500   -0.82376200
 Cl                -2.37105500    5.59382800    0.07993000
 P                  2.50752400    0.12982300    0.04174000
 C                  2.99152300   -0.37273100    1.83305500
 C                  3.39595500   -1.04661700   -1.22415900
 C                  3.15251300    1.92713600   -0.29004300
 C                  2.32514300    3.02141800    0.42815900
 H                  2.92190000    3.94198800    0.40398900
 H                  1.39072800    3.22315200   -0.08720300
 H                  2.09848800    2.80427800    1.46849900
 C                  3.03237800    2.24036500   -1.79607200
 H                  2.02105900    2.05441200   -2.16586400
 H                  3.24220500    3.30822000   -1.93458400
 H                  3.74099000    1.68910300   -2.41391200
 C                  4.61729300    2.12063200    0.16368600
 H                  4.96500700    3.08158900   -0.23554900
 H                  4.69419700    2.18053600    1.25159200
 H                  5.30362300    1.35429100   -0.18850700
 C                  2.59681900   -0.99175500   -2.54709600
 H                  2.54326300    0.00776400   -2.97834500
 H                  3.09471100   -1.64313500   -3.27671500
 H                  1.57629100   -1.35904300   -2.40947700
 C                  4.87176700   -0.70311400   -1.50788400
 H                  5.25822500   -1.45831700   -2.20376400
 H                  5.01139300    0.26806900   -1.98186100
 H                  5.48900800   -0.74715600   -0.60764800
 C                  3.36938400   -2.51635300   -0.75258500
 H                  2.36097000   -2.86349200   -0.54130700
 H                  3.76702500   -3.12760400   -1.57285700
 H                  4.00548200   -2.69554200    0.11517000
 C                  4.48676100   -0.69238900    2.02654800
 H                  4.64847700   -0.92895100    3.08598000
 H                  4.81255300   -1.55856500    1.45013300
 H                  5.13435600    0.14818100    1.77755300
 C                  2.15392500   -1.60501300    2.23424000
 H                  2.44002400   -1.89911800    3.25169600
 H                  1.08714000   -1.36081600    2.24280700
 H                  2.30767600   -2.46311800    1.58192300
 C                  2.60401400    0.75007200    2.81543800
 H                  2.71048000    0.35965400    3.83497800
 H                  3.25059800    1.62507800    2.73405300
 H                  1.56413200    1.06274700    2.68999400
 C                 -4.27077900    0.08221200   -0.04050500
 F                 -3.79324600    1.23855100    0.44145500
 F                 -4.63829300    0.27641800   -1.32089600
 F                 -5.36876800   -0.24921400    0.66637500
 O                 -3.70232600   -2.46579600   -0.45866900
 O                  0.31376300   -2.58176500   -0.40632100
 C                 -0.31224700   -3.28984100    0.41793200
 H                 -0.31148400   -3.05110600    1.48592400
 N                 -1.02198200   -4.36558100    0.09083200
 C                 -1.77247700   -5.10884100    1.09682800
 H                 -2.84425100   -5.02274900    0.88977600
 H                 -1.48331500   -6.16414600    1.07339200
 H                 -1.56531800   -4.70091700    2.08793200
 C                 -1.19700600   -4.77169000   -1.29980000
 H                 -2.24621700   -4.64014400   -1.58410700
 H                 -0.56476100   -4.15235500   -1.93448200
 H                 -0.91952900   -5.82441500   -1.41127800

12
DMF, B3LYP-D3BJ in DMF, N,N-dimethylformamide
 O                  1.96535500   -0.08691600    0.00011200
 C                  0.85909100   -0.64331300   -0.00007000
 H                  0.76993200   -1.74170600    0.00011300
 N                 -0.33775700   -0.02166600   -0.00006200
 C                 -1.58596100   -0.77261000    0.00001100
 H                 -2.17602200   -0.52805700    0.89084200
 H                 -2.17607000   -0.52813900   -0.89081100
 H                 -1.37286200   -1.84411000    0.00005700
 C                 -0.44003600    1.43128500   -0.00003600
 H                 -0.98230000    1.76935500    0.89068800
 H                  0.56289600    1.85813800   -0.00025200
 H                 -0.98268000    1.76933800   -0.89053200


