26
1a   SCF Done:  E(RM06) =  -390.432328568 
 C                 -1.73737300   -0.46743800    0.35837000
 C                 -1.79994100   -0.51182700    1.69887600
 H                 -1.39114700   -1.35005500    2.25859300
 H                 -2.27178000    0.27868400    2.27778100
 C                 -2.26606900    0.67770000   -0.41633300
 H                 -2.70055100    0.42834500   -1.38642200
 C                 -2.22400900    1.96414400   -0.04535400
 H                 -1.75634500    2.28000900    0.88477900
 H                 -2.65322700    2.74606100   -0.66735700
 C                 -1.13231400   -1.59480500   -0.45412000
 H                 -1.85944000   -1.91758700   -1.21352000
 H                 -0.94441400   -2.45907900    0.19421000
 C                  0.18085100   -1.20496900   -1.18357400
 H                 -0.00241000   -0.33058800   -1.81681700
 H                  0.43612800   -2.03219000   -1.86240500
 C                  1.33361500   -0.97571300   -0.24252500
 H                  1.62292900   -1.85982600    0.33070000
 C                  2.02755300    0.15253300   -0.01656400
 C                  1.77498200    1.47654700   -0.69607500
 H                  2.66528700    1.80185500   -1.25370400
 H                  0.93051400    1.45727200   -1.38882500
 H                  1.57620200    2.25886200    0.05013600
 C                  3.16575000    0.17182500    0.97704800
 H                  4.10767300    0.47076000    0.49431700
 H                  2.98244300    0.90600600    1.77503900
 H                  3.31987400   -0.80651200    1.44500500

76
1A   SCF Done:  E(RM06) =  -2664.15743668 
 Ir                -0.19957600    0.19984900   -1.12332900
 P                  1.15350400    1.29620200    0.56082900
 P                 -1.79204500    0.05665700    0.48508500
 C                  1.06809500    3.14531900    0.57362900
 C                  0.13560300    3.79148000   -0.25300600
 C                  0.01694000    5.18386200   -0.24292800
 C                  0.83453600    5.94790100    0.59146600
 C                  1.77007000    5.31565600    1.41600800
 C                  1.88720200    3.92534500    1.40704800
 C                  2.94293300    0.94539500    0.80341700
 C                  3.78233700    0.95086100   -0.32375300
 C                  5.15000000    0.70587900   -0.18723200
 C                  5.69655700    0.44822500    1.07291700
 C                  4.86880300    0.43662300    2.19751200
 C                  3.49963400    0.68357800    2.06551200
 C                  0.34122100    0.82064100    2.17246500
 C                 -1.18230300    0.92643200    2.02568600
 C                 -2.46169400   -1.58829500    0.98145000
 C                 -2.54841500   -2.01849400    2.31316700
 C                 -3.12563000   -3.25410700    2.62204300
 C                 -3.62343100   -4.07126000    1.60652800
 C                 -3.53740900   -3.65200600    0.27528700
 C                 -2.95750900   -2.42242400   -0.03612300
 C                 -3.32855600    0.99659400    0.07189500
 C                 -4.33514200    1.17574400    1.03584000
 C                 -5.47819300    1.91559200    0.73291000
 C                 -5.63147000    2.48242500   -0.53645700
 C                 -4.63977500    2.30333800   -1.50211200
 C                 -3.49354000    1.56254500   -1.20006400
 H                 -1.69009300    0.57079400    2.92672500
 H                 -1.47344400    1.97498700    1.89551800
 H                  0.64156000   -0.21155100    2.37637000
 H                  0.68359700    1.45780100    2.99502400
 H                 -2.88780900   -2.10945300   -1.07398800
 H                 -3.92033300   -4.28270200   -0.52252500
 H                 -4.07474000   -5.02972200    1.84873000
 H                 -3.18381400   -3.57379900    3.65910400
 H                 -2.16753900   -1.40457800    3.12236000
 H                 -4.23151800    0.73198300    2.02266200
 H                 -6.25055400    2.04743900    1.48605500
 H                 -6.52347800    3.05709400   -0.77131000
 H                 -4.75599200    2.73486900   -2.49269800
 H                 -2.73222600    1.41087000   -1.95986700
 H                  2.41268200    5.90615100    2.06393300
 H                  0.74766400    7.03119000    0.59708100
 H                 -0.70931200    5.66763900   -0.89062900
 H                 -0.50188400    3.20587400   -0.91103300
 H                  2.62562300    3.44882300    2.04568100
 H                  3.36043300    1.13170100   -1.30834800
 H                  2.87472500    0.66933400    2.95275600
 H                  5.28585500    0.23504800    3.18085600
 H                  6.76107400    0.25529900    1.17740100
 H                  5.78702800    0.71189100   -1.06779900
 H                 -1.17501400   -0.58195200   -2.17127000
 Cl                 1.30717500    0.64139600   -3.03564400
 B                  0.56457000   -1.60478700   -0.64133200
 O                  1.09724300   -1.94290600    0.59584400
 O                  0.70171200   -2.63775500   -1.54902900
 C                  1.52162800   -3.33983400    0.55930300
 C                  1.62001600   -3.62052900   -0.99093100
 C                  2.83842900   -3.46247700    1.32404000
 C                  0.43711900   -4.16189500    1.26373600
 C                  3.00498900   -3.32128800   -1.58061700
 C                  1.16106800   -5.01079800   -1.42698700
 H                  2.67568400   -3.21903000    2.38019200
 H                  3.22292600   -4.48790400    1.27314900
 H                  3.60242400   -2.78460900    0.93649400
 H                  0.71836100   -5.21874400    1.32968100
 H                  0.30503500   -3.78274000    2.28239100
 H                 -0.52400000   -4.09020200    0.74784000
 H                  3.75091800   -4.05390900   -1.25301200
 H                  2.94273000   -3.36308200   -2.67325600
 H                  3.35370500   -2.32147400   -1.30314000
 H                  1.23799300   -5.09710400   -2.51649000
 H                  1.79355900   -5.78823400   -0.98286300
 H                  0.12251500   -5.20394900   -1.14592400
 
76
pre1   SCF Done:  E(RM06) =  -2664.12716744  
 Ir                -0.12139900   -0.29721700   -0.14939100
 P                 -2.30325600    0.01294700    0.14865700
 P                  0.11205200    1.87683500    0.29855000
 C                 -3.01069200   -0.63458800    1.72690500
 C                 -2.19832700   -1.37710300    2.59619500
 C                 -2.70021100   -1.83648900    3.81688900
 C                 -4.01802500   -1.55582500    4.18238900
 C                 -4.83544300   -0.81364100    3.32423500
 C                 -4.33604400   -0.35508900    2.10452400
 C                 -3.43186000   -0.58738200   -1.18164000
 C                 -4.34371500   -1.63586700   -0.99330800
 C                 -5.14122600   -2.07966100   -2.05224600
 C                 -5.03767000   -1.48319600   -3.30946500
 C                 -4.12304900   -0.44478600   -3.50980300
 C                 -3.32106700   -0.00571700   -2.45691600
 C                 -2.65067900    1.84993300    0.25063600
 C                 -1.49681300    2.53064300    0.99307700
 C                  0.44454300    3.00361800   -1.13010200
 C                  0.43327500    4.40277500   -0.99407400
 C                  0.65276700    5.22344300   -2.10134800
 C                  0.88716300    4.65758500   -3.35868400
 C                  0.89814000    3.26914200   -3.50510400
 C                  0.67534800    2.44705800   -2.39686600
 C                  1.38159300    2.33700900    1.56150500
 C                  2.54942800    3.04584300    1.24329500
 C                  3.51138500    3.30689800    2.22393400
 C                  3.31878200    2.86484400    3.53336700
 C                  2.16283100    2.14841700    3.85874800
 C                  1.20678400    1.87877300    2.87981700
 H                 -1.54988200    3.62075000    0.90539000
 H                 -1.52307100    2.27778200    2.05843000
 H                 -2.72654000    2.23224900   -0.77291500
 H                 -3.61096100    2.02908000    0.74531300
 H                  0.66435200    1.36469400   -2.50502300
 H                  1.07577900    2.82336800   -4.48030200
 H                  1.05782400    5.29843100   -4.21982300
 H                  0.64097700    6.30383300   -1.98297900
 H                  0.25958000    4.85607800   -0.02139800
 H                  2.71529100    3.39907900    0.23064100
 H                  4.41037000    3.85798100    1.95990800
 H                  4.06585700    3.07050000    4.29541900
 H                  2.00839600    1.79298400    4.87420400
 H                  0.32547500    1.29929800    3.14205400
 H                 -5.86199500   -0.59191300    3.60419000
 H                 -4.40855800   -1.91174600    5.13223700
 H                 -2.05959500   -2.41184300    4.48003300
 H                 -1.17121500   -1.58214000    2.30806700
 H                 -4.98527800    0.21448400    1.44464800
 H                 -4.43561900   -2.11401400   -0.02370000
 H                 -2.59578200    0.78428000   -2.63278700
 H                 -4.02835700    0.01899200   -4.48819100
 H                 -5.65938100   -1.82872300   -4.13123000
 H                 -5.84163800   -2.89480000   -1.89015800
 Cl                -0.37198500   -2.71574800   -0.66103100
 B                  2.49833100   -1.20158300   -0.36967300
 O                  3.03771400   -1.79926900    0.72151500
 O                  3.05282300   -1.52556500   -1.56395800
 C                  4.22553700   -2.53171700    0.25337500
 C                  3.97178100   -2.64769700   -1.30695600
 C                  5.43180100   -1.66087000    0.61924800
 C                  4.28603300   -3.86132000    0.99820100
 C                  5.20944600   -2.45051900   -2.17712400
 C                  3.23143000   -3.92195000   -1.72048700
 H                  5.43179300   -1.48690900    1.70035900
 H                  6.37364500   -2.15138900    0.35223600
 H                  5.39390700   -0.68679000    0.12049600
 H                  5.13157800   -4.46313800    0.64666000
 H                  4.42633300   -3.67612900    2.06866600
 H                  3.36816100   -4.44004200    0.87070400
 H                  5.94703600   -3.23670500   -1.98049100
 H                  4.92724800   -2.51100000   -3.23374500
 H                  5.68190800   -1.47968400   -2.00785500
 H                  2.95699800   -3.84694300   -2.77800600
 H                  3.86570100   -4.80577200   -1.59516600
 H                  2.31188900   -4.05869700   -1.14458100
 H                  1.74189300   -0.24757800   -0.26420100
 
76
TS1   SCF Done:  E(RM06) =  -2664.12999415  
 Ir                -0.13427700   -0.17138500   -0.44995100
 P                 -2.21732000   -0.06698300    0.39153800
 P                  0.23912300    1.76770800    0.61065700
 C                 -2.55772700   -1.16242800    1.83448900
 C                 -1.60099400   -2.11238700    2.22169800
 C                 -1.82036900   -2.92449200    3.33751200
 C                 -2.99588600   -2.79365900    4.07925300
 C                 -3.95436800   -1.84758600    3.70337500
 C                 -3.73778300   -1.03621900    2.58886400
 C                 -3.62719500   -0.30814400   -0.77223300
 C                 -4.54889000   -1.35767100   -0.65480800
 C                 -5.57606300   -1.50552200   -1.59157000
 C                 -5.69250200   -0.60991100   -2.65517800
 C                 -4.77006600    0.43262300   -2.78723200
 C                 -3.74054800    0.57778800   -1.85807200
 C                 -2.48706100    1.65293700    1.07622400
 C                 -1.19778900    2.13020700    1.75169000
 C                  0.30797600    3.27728700   -0.45748300
 C                  0.40186600    4.57032600    0.08606500
 C                  0.40844500    5.68929600   -0.74771800
 C                  0.32162900    5.53156200   -2.13485600
 C                  0.22720100    4.25174800   -2.68461900
 C                  0.21916800    3.13080400   -1.84959700
 C                  1.73975800    1.89889700    1.68213700
 C                  2.87357900    2.62458100    1.28530200
 C                  4.02480500    2.63550400    2.07798200
 C                  4.05888700    1.92350600    3.27790900
 C                  2.93848900    1.18898700    3.67740100
 C                  1.79208500    1.16896900    2.88273600
 H                 -1.24284800    3.19789900    1.99062500
 H                 -1.03355700    1.58556900    2.68719500
 H                 -2.74419400    2.30390300    0.23350000
 H                 -3.33239600    1.66069100    1.77225100
 H                  0.13298000    2.12937500   -2.26582700
 H                  0.15803000    4.12269600   -3.76158900
 H                  0.32669400    6.40453300   -2.78243100
 H                  0.48190400    6.68407800   -0.31592200
 H                  0.47791100    4.70629400    1.16192800
 H                  2.86453700    3.18633100    0.35656100
 H                  4.89299700    3.20413000    1.75487000
 H                  4.95279200    1.93559200    3.89595700
 H                  2.95809300    0.62487300    4.60622700
 H                  0.94263500    0.56899000    3.19706500
 H                 -4.87077700   -1.74061100    4.27781000
 H                 -3.16608300   -3.42391800    4.94823700
 H                 -1.07054400   -3.65631900    3.62599800
 H                 -0.68343300   -2.19965900    1.64684900
 H                 -4.49509100   -0.31003700    2.30585300
 H                 -4.46955000   -2.06633500    0.16290200
 H                 -3.01479900    1.37672100   -1.98599100
 H                 -4.84702900    1.12834600   -3.61868900
 H                 -6.49202400   -0.72603200   -3.38215600
 H                 -6.28193500   -2.32544400   -1.48774500
 Cl                -0.63234300   -2.25551400   -1.66944100
 B                  2.20461700   -1.04405400   -0.98650700
 O                  2.72714000   -1.62455000    0.12794000
 O                  2.76460500   -1.43484600   -2.16241600
 C                  3.90028300   -2.39823800   -0.30809600
 C                  3.64012500   -2.57598200   -1.85883800
 C                  5.12237400   -1.53288200    0.01746900
 C                  3.93984500   -3.69441500    0.49512700
 C                  4.88283000   -2.46406100   -2.73744500
 C                  2.85506800   -3.84209800   -2.21188900
 H                  5.12213400   -1.30293200    1.08802900
 H                  6.05564900   -2.05376500   -0.22106400
 H                  5.10378300   -0.58483300   -0.53008800
 H                  4.77454800   -4.32577200    0.17013400
 H                  4.08559800   -3.46440600    1.55618700
 H                  3.01235700   -4.26327900    0.39466900
 H                  5.59205000   -3.26635200   -2.50477300
 H                  4.59727800   -2.56221200   -3.79034200
 H                  5.38976300   -1.50413200   -2.61165800
 H                  2.56981100   -3.80165700   -3.26824800
 H                  3.46293900   -4.73976100   -2.05657600
 H                  1.93851700   -3.92510700   -1.62178500
 H                  1.57330100    0.03151700   -1.01941200
 
102
2A   SCF Done:  E(RM06) =  -3054.60708009  
 Ir                -0.01417500   -0.16010200   -0.47120700
 P                 -2.20509900   -0.99857600    0.24819400
 P                  0.49635500   -0.20218300    1.82176200
 C                 -2.51990700   -2.82422100    0.31012500
 C                 -2.22030000   -3.60419100   -0.81895000
 C                 -2.50717600   -4.97007200   -0.83827900
 C                 -3.07829700   -5.58473500    0.27829900
 C                 -3.36620900   -4.82339500    1.41236100
 C                 -3.09433600   -3.45286500    1.42715400
 C                 -3.78103300   -0.40368800   -0.52022400
 C                 -4.08388300   -0.77850900   -1.84156600
 C                 -5.27078100   -0.36456100   -2.44766300
 C                 -6.17968300    0.42928300   -1.74368200
 C                 -5.89349500    0.80158900   -0.42943100
 C                 -4.70315500    0.39112900    0.17839300
 C                 -2.30792000   -0.43629000    2.01522900
 C                 -1.01301200   -0.79277500    2.75137800
 C                  1.02098500    1.40467800    2.56758100
 C                  0.63265700    1.80039000    3.85703600
 C                  1.13099700    2.97765200    4.42097300
 C                  2.04051200    3.76717500    3.71506900
 C                  2.44215200    3.37833700    2.43500300
 C                  1.92880900    2.21305500    1.86193500
 C                  1.81511700   -1.35646600    2.42634200
 C                  3.05693200   -0.88329800    2.87738400
 C                  4.03355700   -1.77064500    3.33776200
 C                  3.78249600   -3.14264100    3.35981700
 C                  2.55164000   -3.62463900    2.90768200
 C                  1.57949800   -2.74229300    2.43633100
 H                 -1.02350100   -0.40007400    3.77173800
 H                 -0.91237900   -1.87844600    2.83944700
 H                 -2.42953400    0.64828800    1.97289500
 H                 -3.17562700   -0.85745300    2.53164800
 H                  2.24088200    1.92716500    0.86251800
 H                  3.15097000    3.98356500    1.87616000
 H                  2.43390400    4.67759300    4.15927300
 H                  0.81148500    3.27046700    5.41761700
 H                 -0.05474600    1.19828900    4.44134800
 H                  3.27203900    0.17935500    2.88053500
 H                  4.98783900   -1.38229400    3.68387300
 H                  4.53991500   -3.83239900    3.72295000
 H                  2.34791500   -4.69216700    2.91050600
 H                  0.64664700   -3.14331400    2.05877900
 H                 -3.80850800   -5.29141700    2.28806500
 H                 -3.29335400   -6.65004600    0.26611000
 H                 -2.27035500   -5.55537300   -1.72290400
 H                 -1.74513900   -3.14765500   -1.67892300
 H                 -3.34019000   -2.88542200    2.31869900
 H                 -3.40014700   -1.40892600   -2.40101300
 H                 -4.50820900    0.69463700    1.20050800
 H                 -6.59699200    1.41186900    0.13103200
 H                 -7.10505600    0.75018000   -2.21448500
 H                 -5.48500200   -0.66657700   -3.46942400
 H                  1.47446300    0.46471700   -0.56531000
 C                  1.71830400   -0.23718300   -3.33740500
 C                  1.64115400   -1.22271400   -4.24445700
 H                  2.52674800   -1.58510700   -4.76288300
 H                  0.70048200   -1.69854000   -4.50659400
 C                  0.49718100    0.33756000   -2.71820700
 H                  0.51043600    1.42114900   -2.65769400
 C                 -0.75244500   -0.27773000   -2.60697000
 H                 -0.86589700   -1.32145900   -2.88531000
 H                 -1.64804600    0.33172700   -2.66930900
 C                  3.04707300    0.43982700   -3.03002700
 H                  2.86269100    1.38212300   -2.49913400
 H                  3.54996800    0.70322800   -3.96958900
 C                  4.01608000   -0.42928900   -2.18934800
 H                  4.23949500   -1.34773700   -2.74106300
 H                  3.49397000   -0.73804300   -1.27441600
 C                  5.27183700    0.31798700   -1.82723900
 H                  5.10578100    1.19030700   -1.19001500
 C                  6.53997100    0.06145600   -2.19164200
 C                  6.97264700   -1.08806400   -3.06941500
 H                  7.67946600   -1.73896600   -2.53479100
 H                  6.14192600   -1.70925200   -3.41351500
 H                  7.50666900   -0.71737300   -3.95631100
 C                  7.67383000    0.94281200   -1.72114200
 H                  8.41477700    0.36437700   -1.15003900
 H                  8.21558000    1.38063500   -2.57246200
 H                  7.32088400    1.76227500   -1.08557100
 Cl                 0.98463800   -2.55602300   -0.84287200
 B                 -0.74412100    1.77275700   -0.35204100
 O                 -1.69477500    2.25902600    0.54546400
 O                 -0.40202100    2.78047200   -1.25325200
 C                 -1.90727300    3.68485600    0.32324000
 C                 -1.34278900    3.88157300   -1.13433000
 C                 -3.39630300    3.98794700    0.48338600
 C                 -1.11632300    4.43925400    1.39747100
 C                 -2.39810500    3.68831100   -2.23242100
 C                 -0.58986100    5.19007100   -1.36960400
 H                 -3.70406400    3.79239400    1.51707200
 H                 -3.60087100    5.04349700    0.26951600
 H                 -4.01468400    3.37436400   -0.17510500
 H                 -1.28720300    5.51962100    1.33272900
 H                 -1.44578800    4.10310300    2.38617200
 H                 -0.04286900    4.25202600    1.31879200
 H                 -3.11891600    4.51291800   -2.25016700
 H                 -1.89727700    3.65423500   -3.20615100
 H                 -2.94846000    2.75090700   -2.10237700
 H                 -0.20552600    5.21365900   -2.39558900
 H                 -1.25344400    6.05309100   -1.24106600
 H                  0.25873200    5.30005700   -0.68954400
 
102
2B   SCF Done:  E(RM06) =  -3054.60467578  
 C                  1.77488800   -1.06189300   -1.60440700
 C                  0.92599500   -0.51421000   -2.56474200
 H                  1.21828600    0.39569300   -3.07888900
 H                  0.19923400   -1.14232300   -3.06711100
 C                  1.71380400   -2.50399700   -1.25153200
 H                  2.03247100   -2.76165100   -0.24403200
 C                  1.42961300   -3.49013400   -2.11174300
 H                  1.15865200   -3.29849400   -3.14699300
 H                  1.47557600   -4.53225800   -1.80414200
 C                  3.10806900   -0.40394500   -1.27170100
 H                  3.41219400   -0.66941400   -0.25234800
 H                  3.01109400    0.68219600   -1.32020900
 C                  4.22190200   -0.86238200   -2.25283700
 H                  3.94256600   -0.56718500   -3.26989300
 H                  4.26739900   -1.96121200   -2.24766700
 C                  5.56856400   -0.31337700   -1.86382900
 H                  5.93566200   -0.67220300   -0.89932400
 C                  6.34935200    0.55431700   -2.53008500
 C                  6.01600300    1.16910200   -3.86750600
 H                  6.78004500    0.91019700   -4.61486300
 H                  5.04407600    0.85865900   -4.25898900
 H                  6.01370700    2.26604000   -3.79649600
 C                  7.67888000    0.99097400   -1.96011100
 H                  8.50420400    0.74118300   -2.64287300
 H                  7.71114400    2.08170600   -1.82381900
 H                  7.88581400    0.52196100   -0.99197200
 Ir                -0.12987300    0.25115600   -0.69223800
 P                  0.73178300   -0.18377700    1.61610900
 P                 -1.78674800    1.47714300    0.41654700
 C                  1.91976200    0.95226000    2.48489600
 C                  2.61311800    1.95295500    1.79328600
 C                  3.49891900    2.79929900    2.47105400
 C                  3.69973000    2.65701800    3.84321600
 C                  3.01026300    1.66108200    4.54375200
 C                  2.13086900    0.81449800    3.87094700
 C                  1.36271000   -1.81995900    2.21616500
 C                  2.74851200   -2.04847400    2.30216500
 C                  3.24428700   -3.27451100    2.74834700
 C                  2.36525700   -4.29213600    3.12727300
 C                  0.98878900   -4.07586800    3.04745500
 C                  0.48979400   -2.85343500    2.58888900
 C                 -0.80949000    0.09203700    2.63403000
 C                 -1.42227200    1.43987600    2.23881200
 C                 -3.55182700    0.93450800    0.25598800
 C                 -4.26157100    0.36149800    1.32120600
 C                 -5.62042300    0.05918700    1.18880600
 C                 -6.28688400    0.32145000   -0.00905200
 C                 -5.58378600    0.87710100   -1.08160900
 C                 -4.22745700    1.17625100   -0.95220200
 C                 -1.97987000    3.26622900    0.00520300
 C                 -2.32739300    4.19202700    1.00194600
 C                 -2.56633200    5.52920200    0.67473000
 C                 -2.47427300    5.95397900   -0.65165200
 C                 -2.13482600    5.03727400   -1.64974200
 C                 -1.88185700    3.70399900   -1.32444500
 H                 -2.32108100    1.65562000    2.82394200
 H                 -0.71036600    2.25105200    2.42824900
 H                 -1.50268800   -0.72471800    2.41600000
 H                 -0.57567300    0.07562300    3.70321800
 H                 -3.70108100    1.61455100   -1.79480700
 H                 -6.09073400    1.08138400   -2.02089700
 H                 -7.34505400    0.09448200   -0.10754000
 H                 -6.15524500   -0.37748500    2.02815700
 H                 -3.76993600    0.14575700    2.26366600
 H                 -2.42088900    3.88320500    2.03831200
 H                 -2.82798700    6.23444200    1.45917700
 H                 -2.66274900    6.99368700   -0.90620600
 H                 -2.05316500    5.36122000   -2.68390600
 H                 -1.59154900    3.00721800   -2.10194000
 H                  3.16125100    1.54080900    5.61353700
 H                  4.38764800    3.31520500    4.36785100
 H                  4.02766600    3.57130000    1.91784500
 H                  2.44181800    2.08830100    0.73081300
 H                  1.61955100    0.03520800    4.42889800
 H                  3.44794500   -1.26257500    2.03542600
 H                 -0.58152000   -2.71584000    2.51006900
 H                  0.29634100   -4.86010400    3.34234000
 H                  2.75046900   -5.24380100    3.48364400
 H                  4.31846800   -3.42917700    2.80729600
 H                 -1.00107800    0.65444200   -1.97943600
 Cl                 1.20955100    2.52465900   -1.27644500
 B                 -1.32555100   -1.43222400   -0.72197600
 O                 -1.86858800   -2.12933100    0.35465000
 O                 -1.72556900   -2.01418400   -1.91841000
 C                 -2.53378500   -3.33938500   -0.12218400
 C                 -2.69392400   -3.06610900   -1.67298500
 C                 -1.62040400   -4.52890200    0.19820500
 C                 -3.84659100   -3.50036500    0.64533500
 C                 -2.35556900   -4.25191300   -2.57893000
 C                 -4.06790700   -2.51197700   -2.06814300
 H                 -1.48249100   -4.60156300    1.28108300
 H                 -2.06297200   -5.47005000   -0.14570000
 H                 -0.63471900   -4.41809400   -0.26115700
 H                 -4.38712200   -4.39252100    0.30820300
 H                 -3.63324600   -3.62509900    1.71323900
 H                 -4.50108000   -2.63404400    0.53182600
 H                 -3.05291300   -5.08229500   -2.41785800
 H                 -2.44140300   -3.94282900   -3.62683200
 H                 -1.33817800   -4.61612000   -2.41850400
 H                 -4.03821300   -2.20553100   -3.11978100
 H                 -4.85530600   -3.26597800   -1.95733100
 H                 -4.33734300   -1.63690200   -1.47291800
 
102
TS2A   SCF Done:  E(RM06) =  -3054.60023282 
 Ir                -0.16501400   -0.20262800   -0.54045900
 P                 -2.16908900   -1.06552700    0.36473300
 P                  0.59718300   -0.16589000    1.69995000
 C                 -2.41247000   -2.90104200    0.36807200
 C                 -2.40732400   -3.57579200   -0.86394100
 C                 -2.64370300   -4.94840800   -0.92453400
 C                 -2.86955600   -5.67553100    0.24798400
 C                 -2.86189100   -5.01884000    1.47854800
 C                 -2.63913300   -3.63935000    1.53925500
 C                 -3.80493000   -0.50556500   -0.29150300
 C                 -4.02433600   -0.48864100   -1.67875800
 C                 -5.26954400   -0.12791300   -2.19834700
 C                 -6.31331700    0.22623000   -1.34011900
 C                 -6.10607500    0.21085300    0.04064400
 C                 -4.86266200   -0.15519400    0.56249900
 C                 -2.17232300   -0.55473600    2.15219500
 C                 -0.79532400   -0.79565500    2.78357700
 C                  1.10989000    1.48266400    2.36021200
 C                  0.88892700    1.87598800    3.68935800
 C                  1.37172100    3.09979300    4.15956200
 C                  2.10131400    3.94007600    3.31584100
 C                  2.33777200    3.55451000    1.99416800
 C                  1.83709200    2.34064800    1.51817200
 C                  2.00966100   -1.24407200    2.22957100
 C                  3.24778800   -0.70799100    2.61700000
 C                  4.29725000   -1.54510100    3.00585500
 C                  4.12528100   -2.92954500    3.01758000
 C                  2.89925200   -3.47414300    2.62726100
 C                  1.85343000   -2.64133200    2.22840500
 H                 -0.75096200   -0.36014600    3.78581300
 H                 -0.61616000   -1.86836700    2.90266000
 H                 -2.40619500    0.51264300    2.13864800
 H                 -2.95060500   -1.06772800    2.72514500
 H                  2.01286000    2.05619400    0.48532400
 H                  2.90593700    4.19985000    1.32933400
 H                  2.48319000    4.88792000    3.68575000
 H                  1.18290100    3.39047700    5.18963200
 H                  0.34805400    1.23325800    4.37607200
 H                  3.40301200    0.36530000    2.62474400
 H                  5.24702400   -1.10845100    3.30375200
 H                  4.94025600   -3.58016400    3.32396800
 H                  2.75630800   -4.55155400    2.62220600
 H                  0.92313300   -3.08782100    1.89683700
 H                 -3.03352000   -5.57426400    2.39701700
 H                 -3.04691500   -6.74678100    0.20099900
 H                 -2.64026100   -5.45255900   -1.88733400
 H                 -2.21116000   -3.02713200   -1.77896700
 H                 -2.64742800   -3.15546600    2.51028500
 H                 -3.22460300   -0.76086900   -2.35912700
 H                 -4.72962000   -0.16422100    1.63933200
 H                 -6.91252000    0.48179500    0.71713000
 H                 -7.28134900    0.50986400   -1.74449500
 H                 -5.42151500   -0.12264600   -3.27451100
 H                  1.26102400    0.47876900   -1.13315200
 C                  1.93613200    0.00481700   -3.31365700
 C                  1.85713000   -0.86280400   -4.33167900
 H                  2.74427800   -1.15157200   -4.89195300
 H                  0.91863500   -1.30786000   -4.64761300
 C                  0.70102300    0.51106500   -2.63801900
 H                  0.66850800    1.59765500   -2.59502800
 C                 -0.58938400   -0.12170500   -2.67623900
 H                 -0.65308900   -1.12095300   -3.09948700
 H                 -1.43137100    0.52720500   -2.90237100
 C                  3.26313000    0.62409200   -2.90689000
 H                  3.08202900    1.58547000   -2.40711900
 H                  3.85345200    0.84476200   -3.80451900
 C                  4.11557400   -0.27744600   -1.97683000
 H                  4.33343900   -1.21322900   -2.50064200
 H                  3.51288600   -0.54941100   -1.10035700
 C                  5.37474700    0.41281000   -1.52431500
 H                  5.20507900    1.28664800   -0.89048400
 C                  6.65113900    0.10390900   -1.81073700
 C                  7.08812400   -1.05702900   -2.67097000
 H                  7.73084300   -1.74196100   -2.09938400
 H                  6.25465400   -1.63871200   -3.07249000
 H                  7.69248400   -0.70329800   -3.51867000
 C                  7.78946600    0.93175400   -1.26090800
 H                  8.46501300    0.31799000   -0.64723600
 H                  8.40422500    1.34853600   -2.07210000
 H                  7.43245700    1.76327000   -0.64353500
 Cl                 0.88016200   -2.56245300   -1.02603200
 B                 -0.97179700    1.68698600   -0.35742200
 O                 -1.93110700    2.10691300    0.56146900
 O                 -0.67174000    2.73200800   -1.22962200
 C                 -2.21836300    3.52307000    0.37768500
 C                 -1.64123900    3.80223300   -1.06518000
 C                 -3.72617600    3.73077300    0.51970600
 C                 -1.49181900    4.28361700    1.49283500
 C                 -2.67817400    3.64171000   -2.18556300
 C                 -0.91669200    5.13828500   -1.22638100
 H                 -4.03680200    3.48641100    1.54192600
 H                 -3.99466600    4.77685800    0.33105300
 H                 -4.29467600    3.09679000   -0.16441100
 H                 -1.71435500    5.35584600    1.45573000
 H                 -1.82770900    3.90207400    2.46301100
 H                 -0.40877300    4.15152500    1.43584100
 H                 -3.42003100    4.44747300   -2.16764200
 H                 -2.16536400    3.67417800   -3.15313500
 H                 -3.20544700    2.68525800   -2.11452100
 H                 -0.52227700    5.22158800   -2.24549000
 H                 -1.60120700    5.97868700   -1.06290300
 H                 -0.07785200    5.23350400   -0.53209900
 
102
3A   SCF Done:  E(RM06) =  -3054.61175507  
 Ir                 0.11164500    0.16115300   -0.29703900
 P                  1.51097800   -1.48369300   -0.83351300
 P                  2.13808300    1.50252900    0.05846200
 C                  1.91092400   -1.57973700   -2.64134300
 C                  1.25800500   -0.78840500   -3.59506400
 C                  1.58980100   -0.89850600   -4.95010100
 C                  2.57507900   -1.79517800   -5.36368300
 C                  3.23025700   -2.59010100   -4.41772500
 C                  2.89823700   -2.48771800   -3.06733600
 C                  1.11436000   -3.24611500   -0.47482300
 C                  0.12366900   -3.88331100   -1.24252800
 C                 -0.18815700   -5.22540900   -1.02370900
 C                  0.49331800   -5.95333200   -0.04458300
 C                  1.48622700   -5.33137800    0.71439600
 C                  1.79304400   -3.98404900    0.50590400
 C                  3.15854200   -1.13549000   -0.04199200
 C                  3.55463600    0.32546400   -0.28991500
 C                  2.37779800    2.18053500    1.75590100
 C                  3.62426400    2.26207800    2.39625800
 C                  3.73596900    2.84845800    3.65918400
 C                  2.60853700    3.37874300    4.29131900
 C                  1.36437800    3.31297100    3.65905400
 C                  1.24881900    2.70960700    2.40472900
 C                  2.57599800    2.94911900   -1.01422100
 C                  2.73891900    4.24529900   -0.50265800
 C                  3.05416800    5.31083600   -1.35089400
 C                  3.21350400    5.09746100   -2.72037400
 C                  3.04522400    3.81152100   -3.24161600
 C                  2.72037700    2.74945700   -2.39842800
 H                  4.44527800    0.58312300    0.29068300
 H                  3.81299100    0.47047200   -1.34403600
 H                  3.03460800   -1.32438400    1.02624200
 H                  3.92302400   -1.81404700   -0.43511600
 H                  0.48226400    3.72513800    4.14167400
 H                  2.69964400    3.84162200    5.27034100
 H                  4.70721300    2.89788400    4.14440000
 H                  4.51968800    1.88097500    1.91513000
 H                  2.62457700    4.43358000    0.55941700
 H                  3.17829500    6.30724000   -0.93454000
 H                  3.46176400    5.92604900   -3.37843000
 H                  3.15727900    3.63488900   -4.30821700
 H                  2.57411500    1.76207400   -2.82568400
 H                  3.99652400   -3.29400700   -4.73153600
 H                  2.83172300   -1.87855200   -6.41649500
 H                  1.07268200   -0.27930700   -5.67835700
 H                  0.49637700   -0.08021700   -3.28295800
 H                  3.40429400   -3.12586300   -2.34804000
 H                 -0.39911300   -3.33632600   -2.02107900
 H                  2.55983300   -3.51804700    1.11278900
 H                  2.02634300   -5.89243600    1.47247800
 H                  0.25487100   -7.00051900    0.12150900
 H                 -0.95829100   -5.70262400   -1.62363900
 H                 -2.97265400    0.72204300   -0.61807600
 C                 -4.24040300   -0.96063200   -0.25966700
 C                 -4.37881000   -2.19583000   -0.75908400
 H                 -5.35691100   -2.66897500   -0.83225800
 H                 -3.53322400   -2.77947700   -1.11213000
 C                 -2.90296300   -0.24835100   -0.10733300
 H                 -2.78554400   -0.00788600    0.95917900
 C                 -1.65593800   -0.99305300   -0.60216200
 H                 -1.75106800   -1.18479400   -1.68080700
 H                 -1.59286400   -1.97023400   -0.11038600
 C                 -5.45564800   -0.17534200    0.20160900
 H                 -5.23703600    0.30706200    1.16585400
 H                 -6.29740600   -0.85821200    0.37174500
 C                 -5.90846700    0.91709800   -0.80292500
 H                 -6.16315700    0.43642400   -1.75314700
 H                 -5.05857600    1.58343500   -1.00844700
 C                 -7.05248700    1.73831700   -0.27014100
 H                 -6.80793000    2.32074100    0.62146700
 C                 -8.31128400    1.82837000   -0.73243600
 C                 -8.84371500    1.09837500   -1.94177900
 H                 -9.20921400    1.81119500   -2.69505400
 H                 -8.10287100    0.45441700   -2.42237600
 H                 -9.70541800    0.47313700   -1.66681100
 C                 -9.32614300    2.71062400   -0.04323600
 H                 -9.72129200    3.47264400   -0.73089700
 H                -10.19279400    2.12591700    0.29860200
 H                 -8.90055700    3.22559700    0.82488700
 Cl                -0.75857300    1.80447100   -2.09485800
 B                  0.15568600   -0.57356000    1.61718600
 O                  1.07093400   -1.41597600    2.24095100
 O                 -0.85789200   -0.23107200    2.50615700
 C                  0.73399100   -1.54722300    3.65391100
 C                 -0.77315500   -1.08875200    3.67959900
 C                  0.97258000   -2.99438600    4.08317400
 C                  1.67517200   -0.62147700    4.43307800
 C                 -1.76352900   -2.24109100    3.46250300
 C                 -1.18331100   -0.27618000    4.90583000
 H                  2.04100000   -3.22942700    4.01755500
 H                  0.66363300   -3.14265700    5.12448400
 H                  0.42976200   -3.70479900    3.45570200
 H                  1.53120800   -0.72556100    5.51426800
 H                  2.71220300   -0.88951700    4.20308700
 H                  1.52866000    0.42711200    4.16326500
 H                 -1.79840400   -2.91128900    4.32840400
 H                 -2.76664400   -1.82865400    3.31188800
 H                 -1.50612100   -2.83173200    2.57730400
 H                 -2.23343800    0.02283100    4.81434700
 H                 -1.08278800   -0.87177800    5.82061900
 H                 -0.58185900    0.62999400    5.01263800
 H                  0.27496700    2.65282400    1.92597000
 
102
TS3A   SCF Done:  E(RM06) =  -3054.60459837  
 Ir                -0.32027000   -0.22841800   -0.33535600
 P                 -2.27251200   -1.41084900   -0.03811500
 P                 -0.11578900   -0.32011600    1.93204000
 C                 -2.23364500   -3.25506700   -0.18616800
 C                 -0.99706800   -3.91654200   -0.19594200
 C                 -0.93722900   -5.31162000   -0.25144600
 C                 -2.11474200   -6.05956900   -0.30115600
 C                 -3.35282700   -5.40960100   -0.29387700
 C                 -3.41320200   -4.01683400   -0.23783100
 C                 -3.74662600   -0.94006200   -1.03800900
 C                 -3.71584700   -1.12880600   -2.43064000
 C                 -4.82108000   -0.79710100   -3.21394100
 C                 -5.97298500   -0.27125600   -2.62164600
 C                 -6.01352800   -0.08136800   -1.24002700
 C                 -4.90862500   -0.41429400   -0.45049600
 C                 -2.78381400   -1.14838700    1.73483700
 C                 -1.54836900   -1.31622900    2.62064200
 C                  0.02354200    1.14619200    3.04276400
 C                 -1.10030100    1.67147600    3.69641200
 C                 -0.98417600    2.79920700    4.51171400
 C                  0.25494000    3.42287800    4.67611000
 C                  1.37945700    2.90907800    4.02516500
 C                  1.26538900    1.77768100    3.21560600
 C                  1.34098100   -1.33991600    2.44866700
 C                  1.62869800   -1.54017400    3.81008900
 C                  2.68325700   -2.36776300    4.19684400
 C                  3.46681900   -3.00617900    3.23051200
 C                  3.18892900   -2.81608000    1.87598600
 C                  2.13112200   -1.98823900    1.48761600
 H                 -1.75269000   -1.03723700    3.65867900
 H                 -1.22293700   -2.36236700    2.62272400
 H                 -3.17387400   -0.12856800    1.81670200
 H                 -3.57686600   -1.84777100    2.02094000
 H                  2.15161500    1.38338400    2.72722300
 H                  2.34867400    3.38443800    4.15122700
 H                  0.34464100    4.30038100    5.31097500
 H                 -1.86337400    3.18949700    5.01777200
 H                 -2.07600200    1.21147600    3.57102600
 H                  1.03227100   -1.04623000    4.57203800
 H                  2.89455700   -2.51260900    5.25307400
 H                  4.28939900   -3.64834400    3.53385600
 H                  3.79130400   -3.31083700    1.11873400
 H                  1.91743000   -1.84595300    0.43168400
 H                 -4.27235000   -5.98759800   -0.33552400
 H                 -2.07002300   -7.14441400   -0.34898400
 H                  0.02845900   -5.81003700   -0.26045900
 H                 -0.07872300   -3.33740900   -0.15987500
 H                 -4.38143300   -3.52388500   -0.24043100
 H                 -2.82042300   -1.51994900   -2.90188300
 H                 -4.97072400   -0.26190700    0.62167000
 H                 -6.90503200    0.32459700   -0.76916700
 H                 -6.83251700   -0.01165200   -3.23404700
 H                 -4.78002100   -0.94755300   -4.28947800
 H                  1.42498400    2.40454900   -2.46096500
 C                  3.45481200    2.20122200   -1.80568100
 C                  3.76336700    3.44685900   -2.19452800
 H                  4.77365000    3.84368700   -2.10538000
 H                  3.01831300    4.11436500   -2.62446600
 C                  2.03825500    1.66846200   -1.93519500
 H                  2.03145900    0.76713900   -2.55739500
 C                  1.40142200    1.32998200   -0.57328600
 H                  1.57435300    2.13428900    0.15010000
 H                  1.94458700    0.48069000   -0.13234100
 C                  4.51968500    1.28587400   -1.23148600
 H                  4.20838000    0.92784100   -0.23945400
 H                  5.44717000    1.85188800   -1.08174200
 C                  4.82956400    0.05177500   -2.11735200
 H                  5.14879700    0.39488400   -3.10690900
 H                  3.90073300   -0.51659400   -2.27049700
 C                  5.85418400   -0.85205700   -1.48470600
 H                  5.54955400   -1.26478300   -0.51973500
 C                  7.07185600   -1.19506600   -1.93833600
 C                  7.67516100   -0.72859400   -3.24105400
 H                  7.89572800   -1.58539900   -3.89403400
 H                  7.03308300   -0.04125300   -3.79770800
 H                  8.63510200   -0.22322800   -3.06245800
 C                  7.96008100   -2.12029900   -1.13901400
 H                  8.21953200   -3.01902700   -1.71741900
 H                  8.91249000   -1.63284800   -0.88419800
 H                  7.48386000   -2.44259800   -0.20661200
 Cl                -0.20889800   -0.75471000   -2.75314400
 B                 -0.44740700    1.84960000   -0.48888400
 O                 -0.78029600    2.69759200    0.58103400
 O                 -0.84865700    2.44063600   -1.69643300
 C                 -1.20020900    3.97629000    0.04807800
 C                 -1.67733000    3.58878900   -1.40154800
 C                 -2.28657600    4.55367000    0.95522200
 C                  0.02229100    4.90703600    0.05813600
 C                 -3.14267700    3.13348500   -1.45389000
 C                 -1.43316300    4.65162300   -2.47328800
 H                 -1.86689600    4.77113400    1.94367600
 H                 -2.68357700    5.49004100    0.54517200
 H                 -3.11644800    3.85466900    1.08929300
 H                 -0.23681900    5.92294300   -0.26092000
 H                  0.41764800    4.96136000    1.07840500
 H                  0.81982400    4.53460300   -0.59273000
 H                 -3.83303700    3.97305600   -1.31337800
 H                 -3.34399200    2.68496400   -2.43247200
 H                 -3.35445700    2.37790400   -0.69164500
 H                 -1.76117800    4.27369900   -3.44833300
 H                 -2.00264100    5.56393300   -2.25891300
 H                 -0.37507300    4.91468800   -2.55397600
 
102
2a-Ir   SCF Done:  E(RM06) =  -3054.63805237  
 Ir                 1.23493100    0.17640600   -0.82751000
 P                  3.11224800    0.33092000    0.56587500
 P                  0.34703200    1.70863200    0.55878800
 C                  4.61986800    1.04756100   -0.22756800
 C                  4.47037400    1.82870400   -1.38410100
 C                  5.57605100    2.45258000   -1.96627800
 C                  6.84512700    2.29490500   -1.40496600
 C                  7.00458800    1.51189500   -0.25864400
 C                  5.89941800    0.89216600    0.32814800
 C                  3.70355200   -1.17489300    1.44823800
 C                  3.69122400   -2.41206400    0.78238700
 C                  4.13603500   -3.56637400    1.42906500
 C                  4.59266800   -3.50374700    2.74814700
 C                  4.60787600   -2.27886600    3.41815000
 C                  4.16784500   -1.11993500    2.77363500
 C                  2.74795100    1.56497100    1.92330700
 C                  1.77606300    2.61042800    1.36950400
 C                 -0.58837300    1.19203100    2.07499300
 C                 -1.11033300    2.12807800    2.98565900
 C                 -1.72317600    1.70442600    4.16593900
 C                 -1.81311500    0.34045400    4.46029400
 C                 -1.28176600   -0.59652200    3.57257900
 C                 -0.67224200   -0.17225200    2.38840400
 C                 -0.63134700    3.09065700   -0.18922100
 C                  0.02141900    3.93337800   -1.10717800
 C                 -0.66696800    4.96821400   -1.74089600
 C                 -2.02448500    5.17305700   -1.47778400
 C                 -2.68631600    4.33498400   -0.57960900
 C                 -1.99638300    3.30073400    0.06010500
 H                  1.41008200    3.27471400    2.15985600
 H                  2.26432200    3.22721300    0.60772500
 H                  2.28460200    1.02689700    2.75727500
 H                  3.67005800    2.02855600    2.28847900
 H                 -0.24681100   -0.89665200    1.69957500
 H                 -1.33834000   -1.65799900    3.79919700
 H                 -2.28971500    0.01237700    5.38038600
 H                 -2.12665700    2.43975900    4.85736000
 H                 -1.04220400    3.19224400    2.77739100
 H                  1.07106700    3.77598900   -1.33922900
 H                 -0.14353900    5.61072400   -2.44407900
 H                 -2.56185600    5.97672100   -1.97417000
 H                 -3.74350400    4.48080600   -0.37386100
 H                 -2.53068100    2.65688700    0.75052500
 H                  7.99086100    1.37868700    0.17841500
 H                  7.70722100    2.77396400   -1.86177600
 H                  5.44564300    3.05191300   -2.86362200
 H                  3.48579100    1.92933100   -1.83202800
 H                  6.04089200    0.28233500    1.21568000
 H                  3.33464300   -2.46421000   -0.24188600
 H                  4.19262800   -0.17835100    3.31281700
 H                  4.96203800   -2.22079700    4.44408300
 H                  4.93336000   -4.40462700    3.25175200
 H                  4.12039000   -4.51625300    0.90126900
 H                 -2.07315700   -0.91615500    0.09798000
 C                 -0.82438400   -0.68036500   -1.66221900
 C                 -0.25558000    0.32320400   -2.45822800
 H                  0.30612700    0.05752600   -3.35116100
 H                 -0.70759100    1.31363700   -2.47128600
 C                 -2.07394700   -0.36905400   -0.84938000
 H                 -2.09055500    0.69379900   -0.59845000
 C                 -3.37428700   -0.70331700   -1.61979200
 H                 -3.40633500   -1.77045400   -1.88231900
 H                 -3.38258900   -0.17464500   -2.58530100
 C                 -0.60913600   -2.15268100   -1.99194400
 H                  0.27032000   -2.25373600   -2.63042500
 H                 -1.47216400   -2.48893500   -2.58671500
 C                 -0.46266300   -3.08990400   -0.77294400
 H                 -1.36519600   -3.05266900   -0.15486200
 H                  0.35859400   -2.70006900   -0.15225600
 C                 -0.14387500   -4.50298400   -1.18282800
 H                  0.76082700   -4.59805100   -1.78757700
 C                 -0.81503000   -5.63430400   -0.90583800
 C                 -2.08227300   -5.71457200   -0.08887500
 H                 -1.92885600   -6.33859500    0.80362400
 H                 -2.44844800   -4.74016400    0.24473600
 H                 -2.88450200   -6.19662100   -0.66589600
 C                 -0.31822500   -6.96957400   -1.41013600
 H                 -0.11758800   -7.65864500   -0.57650700
 H                 -1.07310600   -7.46151200   -2.04090400
 H                  0.60161000   -6.87031700   -1.99642700
 Cl                 2.61280700   -1.15690100   -2.44453000
 B                 -4.71042500   -0.37068000   -0.85426700
 O                 -5.95092100   -0.56505300   -1.41589000
 O                 -4.77527100    0.11459500    0.42906200
 C                 -6.94707600   -0.40783100   -0.36074200
 C                 -6.16881300    0.44831300    0.71400900
 C                 -8.18098000    0.26428300   -0.95815900
 C                 -7.30167100   -1.81985300    0.12209400
 C                 -6.31118800    1.96150000    0.50901200
 C                 -6.46055100    0.09005000    2.16914700
 H                 -8.62626800   -0.39213400   -1.71391400
 H                 -8.93715100    0.44995300   -0.18685600
 H                 -7.93460800    1.21399600   -1.43985100
 H                 -8.09028200   -1.80011000    0.88178900
 H                 -7.66247000   -2.40762300   -0.72876700
 H                 -6.43004000   -2.33401500    0.54096200
 H                 -7.32371500    2.30516900    0.74572400
 H                 -5.61313500    2.48009300    1.17493500
 H                 -6.07849700    2.25238200   -0.52090600
 H                 -5.83993400    0.70551900    2.82975400
 H                 -7.51076000    0.28413100    2.41536600
 H                 -6.24104100   -0.95901900    2.38278600
 
102
TS2B   SCF Done:  E(RM06) =  -3054.59582137  
 C                  1.70935600   -0.67222400   -1.69439900
 C                  0.90882200    0.14393200   -2.58153500
 H                  1.34744800    1.07414500   -2.93815000
 H                  0.25883500   -0.35343400   -3.29666500
 C                  1.64369700   -2.15902900   -1.79922400
 H                  1.94301400   -2.69269600   -0.89692300
 C                  1.36798000   -2.87753900   -2.89523300
 H                  1.09886800   -2.41888500   -3.84397400
 H                  1.40318800   -3.96466100   -2.87689500
 C                  3.14095100   -0.20975600   -1.38731300
 H                  3.52541900   -0.78078000   -0.53143900
 H                  3.13983600    0.84282600   -1.10035800
 C                  4.10878300   -0.40418100   -2.58473500
 H                  3.75590400    0.19780700   -3.42965500
 H                  4.06722900   -1.45334000   -2.91070200
 C                  5.52873400   -0.05985200   -2.22110400
 H                  5.98274600   -0.73848000   -1.49478400
 C                  6.28249400    0.96795500   -2.64852100
 C                  5.83399900    2.01645400   -3.63728900
 H                  6.49330000    2.02861200   -4.51742400
 H                  4.80852600    1.87267000   -3.98705000
 H                  5.89769300    3.01901200   -3.19079100
 C                  7.69608700    1.15077100   -2.14689100
 H                  8.41775700    1.13108900   -2.97677200
 H                  7.81858300    2.12697700   -1.65544800
 H                  7.98146300    0.37233800   -1.43083700
 Ir                 0.08054700    0.28617900   -0.46437100
 P                  0.41865200   -0.53379500    1.75990300
 P                 -1.71621500    1.53063800    0.50197700
 C                  1.67237600    0.28100300    2.86061300
 C                  2.86060800    0.79236200    2.31912100
 C                  3.84930600    1.32646700    3.15021500
 C                  3.66210400    1.36547700    4.53236000
 C                  2.48279700    0.85753800    5.08321000
 C                  1.49945900    0.31317900    4.25571800
 C                  0.80995700   -2.30559200    2.11915900
 C                  2.10291000   -2.77755600    1.83749200
 C                  2.46319600   -4.09245200    2.13506300
 C                  1.53838400   -4.95531000    2.72891800
 C                  0.25408800   -4.49329600    3.02160800
 C                 -0.11085600   -3.17876700    2.71557100
 C                 -1.20328300   -0.21379000    2.61180600
 C                 -1.64078300    1.23125500    2.33656100
 C                 -3.46994500    1.13960700    0.03225200
 C                 -4.36258100    0.49539900    0.90232800
 C                 -5.69919800    0.30290900    0.53733200
 C                 -6.16302600    0.75148200   -0.70005700
 C                 -5.27819100    1.38058100   -1.58032900
 C                 -3.94345700    1.56595900   -1.22063100
 C                 -1.77109400    3.36774100    0.32338500
 C                 -2.25336600    4.17612800    1.36423400
 C                 -2.37608600    5.55719300    1.19054600
 C                 -2.03242300    6.14414500   -0.02842300
 C                 -1.55801200    5.34508500   -1.07181200
 C                 -1.41955400    3.96787400   -0.89493500
 H                 -2.59811300    1.44737200    2.81985700
 H                 -0.90511000    1.93704700    2.73855600
 H                 -1.91773800   -0.92001100    2.17854900
 H                 -1.14969200   -0.40472200    3.68707200
 H                 -3.27365000    2.06258500   -1.91665600
 H                 -5.62630000    1.72935300   -2.54897500
 H                 -7.20414200    0.61082700   -0.97797300
 H                 -6.37675000   -0.19068800    1.22924100
 H                 -4.03360700    0.14380500    1.87445800
 H                 -2.54185400    3.73972100    2.31541000
 H                 -2.74477800    6.17030200    2.00880000
 H                 -2.13099800    7.21795900   -0.16456900
 H                 -1.28092700    5.79516300   -2.02152700
 H                 -1.02288700    3.35997600   -1.70066300
 H                  2.32734000    0.87872800    6.15879300
 H                  4.42846300    1.78762700    5.17729600
 H                  4.76168900    1.72075400    2.71042800
 H                  3.00419700    0.79751400    1.24698200
 H                  0.60435300   -0.09521100    4.71383300
 H                  2.84026900   -2.11087500    1.39946900
 H                 -1.11566300   -2.84586400    2.94904100
 H                 -0.46992100   -5.15430100    3.49116100
 H                  1.81926300   -5.97778900    2.96701300
 H                  3.46852800   -4.43857200    1.90994500
 H                 -0.29096500    0.88061600   -1.97891900
 Cl                 1.52975600    2.52623600   -0.21262700
 B                 -1.20077700   -1.27291500   -0.88859500
 O                 -1.74533100   -2.17246800    0.02158400
 O                 -1.65863300   -1.54571600   -2.17012100
 C                 -2.41579800   -3.24959500   -0.69461400
 C                 -2.62209900   -2.63393800   -2.13960600
 C                 -1.47796500   -4.46327500   -0.66880900
 C                 -3.70534900   -3.59276400    0.05258000
 C                 -2.30927700   -3.58423300   -3.29709700
 C                 -4.00903500   -2.02015000   -2.35710600
 H                 -1.27966500   -4.74420700    0.37000600
 H                 -1.92581900   -5.32576500   -1.17469500
 H                 -0.51924400   -4.23840600   -1.14338200
 H                 -4.26325100   -4.37900500   -0.46921800
 H                 -3.45976600   -3.96709000    1.05295300
 H                 -4.35658000   -2.72306900    0.16743800
 H                 -2.99949900   -4.43604100   -3.30306100
 H                 -2.42941400   -3.05098600   -4.24707300
 H                 -1.28650000   -3.96442000   -3.25235900
 H                 -4.01427100   -1.47551300   -3.30767200
 H                 -4.78546600   -2.79205200   -2.40465800
 H                 -4.26854900   -1.31547200   -1.56516100

 
102
3B   SCF Done:  E(RM06) =  -3054.60309444  
 C                  1.73503600   -0.60821300   -1.58610900
 C                  1.02069100    0.19370100   -2.65887200
 H                  1.61230500    1.02553400   -3.04866100
 H                  0.58199800   -0.40234000   -3.46063600
 C                  1.75005100   -2.09530600   -1.73826900
 H                  2.09503800   -2.61996300   -0.84613800
 C                  1.49620100   -2.83515300   -2.82639500
 H                  1.17687100   -2.40738600   -3.77336300
 H                  1.60097300   -3.91781000   -2.80133300
 C                  3.17481800   -0.13668700   -1.28719000
 H                  3.55315100   -0.68895800   -0.41589000
 H                  3.16754500    0.92124800   -1.01907600
 C                  4.16337200   -0.35008300   -2.46389800
 H                  3.80326200    0.19528000   -3.34306200
 H                  4.16405400   -1.41448700   -2.73946500
 C                  5.56577000    0.06362000   -2.10567900
 H                  6.01642900   -0.52686800   -1.30396700
 C                  6.31174000    1.05548700   -2.62265500
 C                  5.87094400    1.98561700   -3.72699200
 H                  6.54643900    1.91001600   -4.59161800
 H                  4.85410500    1.79269800   -4.07830600
 H                  5.91650600    3.03150900   -3.39130900
 C                  7.71070400    1.31675500   -2.11436500
 H                  8.45069100    1.22356800   -2.92296400
 H                  7.80646000    2.34136500   -1.72629000
 H                  7.99344800    0.62349300   -1.31472000
 Ir                 0.13717200    0.24546400   -0.38695600
 P                  0.33820200   -0.51767500    1.75521300
 P                 -1.78378000    1.52366100    0.45177300
 C                  1.56320900    0.32441200    2.86741200
 C                  2.75243900    0.85821300    2.35161500
 C                  3.71656700    1.40198300    3.20472700
 C                  3.50431900    1.42625200    4.58359300
 C                  2.32441600    0.89375300    5.10890900
 C                  1.36485700    0.34059500    4.25960300
 C                  0.76198400   -2.27886500    2.12170100
 C                  2.07381500   -2.71848600    1.87898200
 C                  2.45814100   -4.02255000    2.19312000
 C                  1.53928300   -4.90433900    2.76789800
 C                  0.23684400   -4.47269200    3.02525200
 C                 -0.15271200   -3.17003300    2.70053000
 C                 -1.30395700   -0.22207800    2.57497900
 C                 -1.75860600    1.21551800    2.28862500
 C                 -3.52065800    1.10673100   -0.06187500
 C                 -4.41513400    0.41480800    0.76952600
 C                 -5.73533900    0.18962400    0.36579300
 C                 -6.18177500    0.65087300   -0.87339200
 C                 -5.29534500    1.32787600   -1.71562500
 C                 -3.97686800    1.54696200   -1.31669700
 C                 -1.87282400    3.36263100    0.29359800
 C                 -2.38514400    4.15806800    1.33021200
 C                 -2.52005000    5.53899400    1.16482700
 C                 -2.15808700    6.13981900   -0.04213000
 C                 -1.65272000    5.35473400   -1.08150800
 C                 -1.50209500    3.97768400   -0.91196200
 H                 -2.73251400    1.41220100    2.74655100
 H                 -1.04575900    1.93089200    2.71404500
 H                 -1.99661800   -0.94237000    2.13053700
 H                 -1.26458900   -0.41213600    3.65099700
 H                 -3.30705900    2.08322800   -1.98285700
 H                 -5.62992000    1.68887500   -2.68459400
 H                 -7.21046700    0.48405800   -1.18142300
 H                 -6.41437400   -0.33987400    1.02920900
 H                 -4.10117000    0.05138600    1.74231800
 H                 -2.68776000    3.71127100    2.27216200
 H                 -2.91267700    6.14135100    1.97999300
 H                 -2.26594000    7.21356800   -0.17164800
 H                 -1.36057000    5.81561200   -2.02146600
 H                 -1.07991400    3.38273300   -1.71470400
 H                  2.14934200    0.90286500    6.18158400
 H                  4.25221200    1.85488200    5.24565000
 H                  4.63036300    1.81373000    2.78437600
 H                  2.91624200    0.87130900    1.28292900
 H                  0.46981300   -0.08768600    4.69884800
 H                  2.80565900   -2.03577000    1.45743800
 H                 -1.17158700   -2.86152900    2.90351600
 H                 -0.48242300   -5.14885700    3.48015200
 H                  1.83874700   -5.91832900    3.01931500
 H                  3.47719600   -4.34500500    1.99658500
 H                  0.07648900    0.75663000   -2.27709800
 Cl                 1.45503500    2.56090900   -0.20033800
 B                 -1.09675300   -1.33530300   -0.85625600
 O                 -1.67656500   -2.25212800    0.01265300
 O                 -1.50525000   -1.57939900   -2.16138400
 C                 -2.31804100   -3.31252200   -0.75294300
 C                 -2.48179200   -2.65772600   -2.18480600
 C                 -1.37353400   -4.52114200   -0.73091200
 C                 -3.62825700   -3.68145500   -0.05618400
 C                 -2.15106000   -3.58150000   -3.35847400
 C                 -3.85609400   -2.02230400   -2.41932500
 H                 -1.20241100   -4.82616400    0.30606800
 H                 -1.80141900   -5.37379100   -1.26973000
 H                 -0.40347000   -4.27876500   -1.17304300
 H                 -4.16742100   -4.45290000   -0.61817100
 H                 -3.41226800   -4.08483200    0.93970700
 H                 -4.28557200   -2.81698500    0.06414700
 H                 -2.85286700   -4.42276800   -3.40395300
 H                 -2.23963700   -3.02244800   -4.29699600
 H                 -1.13554300   -3.97809400   -3.29756400
 H                 -3.83192100   -1.45371500   -3.35539200
 H                 -4.64026300   -2.78297100   -2.50538200
 H                 -4.12573000   -1.33515500   -1.61550700
 
102
4B   SCF Done:  E(RM06) =  -3054.61872287  
 C                  1.49379900   -0.28567200   -2.08329600
 C                  1.46881000    0.88254300   -3.10151300
 H                  2.26596000    0.77191300   -3.85225400
 H                  0.52123000    0.93509500   -3.64177700
 C                  1.22468600   -1.56839000   -2.80364600
 H                  0.35786700   -1.53071800   -3.46179700
 C                  1.89769100   -2.73081000   -2.73789400
 H                  2.77363300   -2.88056200   -2.11117700
 H                  1.57020600   -3.59540100   -3.31222800
 C                  2.84811600   -0.28606300   -1.34376700
 H                  2.88394700   -1.13513200   -0.65217900
 H                  2.92007100    0.61467500   -0.72375900
 C                  4.12955900   -0.31094000   -2.22772100
 H                  4.22372800    0.63712300   -2.76550400
 H                  4.02435800   -1.09162100   -2.99259400
 C                  5.36526700   -0.58839800   -1.41331700
 H                  5.36583600   -1.56291900   -0.91893700
 C                  6.43793100    0.19602200   -1.20583100
 C                  6.63053400    1.57427800   -1.79174000
 H                  7.53556700    1.60809600   -2.41578500
 H                  5.78959100    1.90651600   -2.40585800
 H                  6.77997500    2.31730800   -0.99488600
 C                  7.58381100   -0.27262800   -0.33828000
 H                  8.52536600   -0.30423400   -0.90642600
 H                  7.75611000    0.41813400    0.50046300
 H                  7.40500500   -1.27128100    0.07490000
 Ir                -0.27225900    0.14168000   -0.77187600
 P                  0.81967100    0.48533200    1.23965400
 P                 -2.20785300    0.98765000    0.44864800
 C                  1.41124000    2.23633100    1.36180500
 C                  1.33936300    3.07691900    0.24193300
 C                  1.72496600    4.41786900    0.32619200
 C                  2.18439500    4.93588600    1.53766200
 C                  2.25484400    4.11001100    2.66395600
 C                  1.87144700    2.77140600    2.57800600
 C                  2.20212100   -0.47096200    2.02505300
 C                  3.52693100   -0.00407500    1.98655600
 C                  4.54929200   -0.70505000    2.62881900
 C                  4.26685600   -1.88175200    3.32531300
 C                  2.95432000   -2.35491000    3.37096900
 C                  1.93049700   -1.65882800    2.72417300
 C                 -0.47726000    0.44455400    2.58160800
 C                 -1.64762800    1.35208300    2.19549800
 C                 -3.75182800   -0.00757600    0.64318400
 C                 -4.06181900   -0.68742400    1.83200000
 C                 -5.25051900   -1.41466400    1.94606800
 C                 -6.14041500   -1.48032800    0.87269000
 C                 -5.83308700   -0.81918300   -0.31993400
 C                 -4.64953400   -0.09012100   -0.43613900
 C                 -2.87800800    2.62503900   -0.08870700
 C                 -2.37724200    3.27065300   -1.22729300
 C                 -2.85216900    4.53396300   -1.59326000
 C                 -3.83148700    5.16453600   -0.82515400
 C                 -4.34155400    4.52644300    0.30997100
 C                 -3.87057100    3.26539200    0.67483800
 H                 -2.47288100    1.26079200    2.90781100
 H                 -1.33251600    2.40059000    2.20691200
 H                 -0.80518000   -0.59392000    2.67571100
 H                 -0.03417800    0.75541000    3.53375300
 H                 -4.42559100    0.42123600   -1.36686400
 H                 -6.51790200   -0.86612800   -1.16258000
 H                 -7.06613500   -2.04233500    0.96336800
 H                 -5.47836900   -1.92627700    2.87769000
 H                 -3.38636900   -0.65520100    2.68103300
 H                 -1.63749800    2.77452500   -1.84564100
 H                 -2.45848700    5.01890800   -2.48270400
 H                 -4.20109900    6.14601900   -1.11037600
 H                 -5.10872800    5.00961200    0.90942100
 H                 -4.28228800    2.77758600    1.55442800
 H                  2.60951100    4.50827000    3.61089100
 H                  2.48539600    5.97777200    1.60671900
 H                  1.66552800    5.05239600   -0.55393400
 H                  0.98057300    2.68434600   -0.70451500
 H                  1.93942300    2.14227600    3.46119500
 H                  3.77054600    0.91199000    1.46032400
 H                  0.92183900   -2.04977700    2.75318000
 H                  2.72141100   -3.26818400    3.91253200
 H                  5.06259300   -2.42399900    3.82921500
 H                  5.56665500   -0.32592500    2.58442700
 H                  1.63623500    1.85281100   -2.61177500
 Cl                -1.75768100    0.10333400   -2.77424100
 B                 -0.75006900   -1.77340900   -0.30290800
 O                 -0.58255200   -2.38519800    0.93939300
 O                 -1.30684300   -2.65097800   -1.20968900
 C                 -0.81030100   -3.82063100    0.78620800
 C                 -1.66368800   -3.88785400   -0.54059400
 C                  0.56389900   -4.48979900    0.65902100
 C                 -1.51954100   -4.33204200    2.03919300
 C                 -1.32014500   -5.05220400   -1.47062800
 C                 -3.17790300   -3.85617900   -0.30324300
 H                  1.15595900   -4.28321500    1.55587900
 H                  0.46833600   -5.57640000    0.55890000
 H                  1.11764500   -4.10785800   -0.20434300
 H                 -1.76299000   -5.39631500    1.94092300
 H                 -0.86321800   -4.22127000    2.91009400
 H                 -2.44348500   -3.78318300    2.23882100
 H                 -1.52982700   -6.01455400   -0.98898400
 H                 -1.93621400   -4.98908900   -2.37456800
 H                 -0.27183900   -5.03481200   -1.77723100
 H                 -3.68594200   -3.73040800   -1.26501600
 H                 -3.53286800   -4.78860600    0.15027100
 H                 -3.46778200   -3.02308800    0.34119700
 
102
TS3B   SCF Done:  E(RM06) =  -3054.59919945  
 C                  1.76178200    0.10520800   -2.00370400
 C                  1.83476400    1.23575600   -3.02865500
 H                  2.50052800    0.98670400   -3.87235600
 H                  0.85376100    1.46759000   -3.44984000
 C                  1.03693800   -1.08162500   -2.44514500
 H                  0.38300200   -0.94980400   -3.30487500
 C                  1.01750100   -2.32290500   -1.85445400
 H                  1.66495600   -2.58977100   -1.02528900
 H                  0.36714500   -3.09809100   -2.24317400
 C                  3.11101300   -0.14257000   -1.32511000
 H                  3.02433500   -0.92305600   -0.56544300
 H                  3.44546300    0.76045200   -0.80094800
 C                  4.24607200   -0.57133200   -2.30100000
 H                  4.44260600    0.22945000   -3.01997500
 H                  3.89167300   -1.43510200   -2.88304200
 C                  5.50233600   -0.95893000   -1.56762100
 H                  5.41660800   -1.87790200   -0.98280300
 C                  6.68134500   -0.31389100   -1.51735900
 C                  6.99408600    0.97299500   -2.24229400
 H                  7.84699700    0.83856300   -2.92334900
 H                  6.15487900    1.35669300   -2.82808400
 H                  7.29127100    1.75574500   -1.52939800
 C                  7.82806900   -0.85768600   -0.69705000
 H                  8.70970300   -1.05046300   -1.32592100
 H                  8.14839000   -0.13408000    0.06705900
 H                  7.56340600   -1.79177800   -0.18953700
 Ir                -0.22669800    0.04533600   -0.69353000
 P                  0.88596800   -0.15064300    1.32953000
 P                 -1.72169200    1.30237900    0.49387400
 C                  1.98598100    1.25978900    1.82310400
 C                  2.17999000    2.34861200    0.96335700
 C                  2.93449400    3.45317100    1.36948400
 C                  3.50202700    3.48289400    2.64389500
 C                  3.30993700    2.40520200    3.51373200
 C                  2.55640400    1.30305500    3.10867400
 C                  1.83724200   -1.65215400    1.83261900
 C                  3.23881400   -1.65782600    1.93083100
 C                  3.91909300   -2.81860800    2.30663200
 C                  3.21219900   -3.98879100    2.58986900
 C                  1.81876200   -3.99352900    2.49248900
 C                  1.13588900   -2.83630200    2.11395500
 C                 -0.43990700   -0.00710300    2.62905400
 C                 -1.26355700    1.24112600    2.31145200
 C                 -3.55272600    1.01883600    0.45857100
 C                 -4.20403200    0.31329200    1.48348800
 C                 -5.59202400    0.15204100    1.46555700
 C                 -6.34731700    0.67686100    0.41476700
 C                 -5.70615000    1.36235000   -0.62007500
 C                 -4.32131400    1.53580900   -0.59857000
 C                 -1.64925100    3.12408800    0.15418500
 C                 -0.79594100    3.66178300   -0.81630800
 C                 -0.71984200    5.04528100   -1.00302500
 C                 -1.49055700    5.90370300   -0.21720900
 C                 -2.34435000    5.37536100    0.75565800
 C                 -2.42708800    3.99456700    0.93787400
 H                 -2.16035600    1.30207200    2.93329200
 H                 -0.67384400    2.14150600    2.50987700
 H                 -1.05580700   -0.90786600    2.57770200
 H                  0.01098300    0.05970900    3.62490000
 H                 -3.83779200    2.07781100   -1.40358800
 H                 -6.28401000    1.77198700   -1.44437000
 H                 -7.42690300    0.55237600    0.40232000
 H                 -6.08012800   -0.38301300    2.27611800
 H                 -3.63955500   -0.11685000    2.30379000
 H                 -0.20434400    2.99338300   -1.43154700
 H                 -0.05883200    5.44915400   -1.76553100
 H                 -1.42977000    6.97920500   -0.36215300
 H                 -2.94925000    6.03712000    1.37016300
 H                 -3.10331600    3.59713600    1.69031600
 H                  3.74512400    2.42228400    4.50948400
 H                  4.08850000    4.34110600    2.96120300
 H                  3.07455900    4.28823900    0.68833100
 H                  1.72998500    2.32891300   -0.02404100
 H                  2.41958500    0.47431100    3.79759900
 H                  3.80735600   -0.75901400    1.71972000
 H                  0.05614300   -2.85580500    2.02738200
 H                  1.25990500   -4.90007100    2.70966600
 H                  3.74312100   -4.89057500    2.88310400
 H                  5.00336400   -2.80328300    2.37856600
 H                  2.23645900    2.15310500   -2.57659100
 Cl                -1.55082200    0.81621800   -2.71417200
 B                 -1.56615700   -1.54794700   -0.41319400
 O                 -1.90947700   -2.20666600    0.76626400
 O                 -2.16792800   -2.15508100   -1.49741000
 C                 -2.64245000   -3.43152300    0.43995900
 C                 -3.10237400   -3.17153000   -1.04899000
 C                 -1.66372600   -4.60429200    0.57979200
 C                 -3.77634400   -3.59748600    1.45061800
 C                 -2.97710100   -4.37667400   -1.98302900
 C                 -4.51050100   -2.57827200   -1.17420200
 H                 -1.31361400   -4.66667200    1.61541000
 H                 -2.14808600   -5.55573300    0.33572500
 H                 -0.79132600   -4.48172500   -0.06885900
 H                 -4.36200900   -4.49790200    1.23137300
 H                 -3.35837900   -3.70855500    2.45780100
 H                 -4.45147100   -2.73922000    1.45595800
 H                 -3.64076800   -5.19002100   -1.66701900
 H                 -3.26858000   -4.08104200   -2.99685000
 H                 -1.95439600   -4.75989300   -2.02565300
 H                 -4.67977200   -2.28562500   -2.21596100
 H                 -5.28126100   -3.30581400   -0.89547700
 H                 -4.62974300   -1.68734800   -0.55331700
 
102
5B   SCF Done:  E(RM06) =  -3054.63373664  
 C                  3.31630000    1.36222400   -1.97350000
 C                  3.67332700    2.65230100   -2.67905400
 H                  4.49331900    2.51861900   -3.39895700
 H                  2.81776300    3.06416200   -3.22634900
 C                  2.07382500    0.84041800   -2.08987600
 H                  1.39042400    1.38582600   -2.74541800
 C                  1.47513600   -0.38731900   -1.48106600
 H                  2.15891900   -0.89331400   -0.79218500
 H                  1.21010800   -1.10074900   -2.27089900
 C                  4.44537300    0.71012700   -1.20242800
 H                  4.06064900   -0.08869200   -0.56218200
 H                  4.92198400    1.44814800   -0.53900100
 C                  5.54731000    0.10333300   -2.11464500
 H                  5.99377300    0.88876200   -2.73181500
 H                  5.06036000   -0.59939000   -2.80701200
 C                  6.59621000   -0.63398100   -1.32521000
 H                  6.21738200   -1.50295300   -0.78173700
 C                  7.90546300   -0.35723900   -1.19779300
 C                  8.61554100    0.79812200   -1.86106400
 H                  9.41826000    0.43448100   -2.51878000
 H                  7.95423600    1.43047500   -2.45897500
 H                  9.10089100    1.43600800   -1.10845600
 C                  8.80024100   -1.22916800   -0.34746400
 H                  9.61711200   -1.65926900   -0.94532000
 H                  9.27883400   -0.64591700    0.45279900
 H                  8.24904000   -2.05447800    0.11607100
 Ir                -0.42582600    0.11765800   -0.62392300
 P                  0.24824200    0.29075900    1.54335600
 P                 -2.56649300    0.87522300    0.25520200
 C                  0.84119400    1.98691300    1.98190500
 C                  0.96325600    2.97432500    0.99419400
 C                  1.38276600    4.26576000    1.32680400
 C                  1.68167600    4.58323200    2.65233600
 C                  1.56329900    3.60598500    3.64580800
 C                  1.14789700    2.31665500    3.31370300
 C                  1.53830700   -0.77795100    2.30959300
 C                  2.89285300   -0.48806300    2.07327100
 C                  3.89752500   -1.27784200    2.63279400
 C                  3.56399100   -2.36436700    3.44606900
 C                  2.22168500   -2.65418200    3.69567400
 C                  1.21346300   -1.86930800    3.12874900
 C                 -1.25292600    0.08437200    2.62585200
 C                 -2.37451500    1.00081300    2.11936900
 C                 -4.10198300   -0.11520800   -0.00341800
 C                 -4.51883800   -1.08450500    0.92267500
 C                 -5.67445300   -1.83600200    0.69151900
 C                 -6.42054600   -1.64019800   -0.47264600
 C                 -6.00471800   -0.68825100   -1.40723300
 C                 -4.85541900    0.06883400   -1.17575400
 C                 -3.12086600    2.57815300   -0.20070400
 C                 -2.51587500    3.25560100   -1.26874700
 C                 -2.90985700    4.55679100   -1.59690600
 C                 -3.90939000    5.19329600   -0.86020200
 C                 -4.52318400    4.52331700    0.20331500
 C                 -4.13455800    3.22414200    0.52921700
 H                 -3.31748400    0.77901400    2.62853300
 H                 -2.12929900    2.04635100    2.33374800
 H                 -1.55189600   -0.96489900    2.54887000
 H                 -1.00766900    0.30621500    3.67039600
 H                 -4.55141800    0.81138000   -1.90717300
 H                 -6.57742600   -0.52877500   -2.31702600
 H                 -7.31938100   -2.22459000   -0.65057700
 H                 -5.99079600   -2.57307000    1.42514500
 H                 -3.94728800   -1.26177900    1.82799900
 H                 -1.75319700    2.75634200   -1.85850800
 H                 -2.43486100    5.06837300   -2.42991600
 H                 -4.21359000    6.20548400   -1.11360600
 H                 -5.30606100    5.01230800    0.77726400
 H                 -4.62495100    2.71199800    1.35296300
 H                  1.79705500    3.84746300    4.67936200
 H                  2.00737700    5.58685100    2.91258000
 H                  1.47552600    5.01901800    0.54911200
 H                  0.74103600    2.73511000   -0.04147100
 H                  1.06987000    1.56447100    4.09421200
 H                  3.16616800    0.36631400    1.46279000
 H                  0.17747700   -2.11536200    3.33166800
 H                  1.95356500   -3.49269200    4.33301700
 H                  4.34600000   -2.97749300    3.88599500
 H                  4.93955000   -1.03967400    2.43662400
 H                  4.01544600    3.41618500   -1.96391700
 Cl                -1.27999500    0.18248100   -2.95466200
 B                 -0.81527300   -1.85462000   -0.41303600
 O                 -1.32814400   -2.51002300    0.70401800
 O                 -0.60887000   -2.74331100   -1.45405100
 C                 -1.33568600   -3.94835800    0.43682800
 C                 -1.27365800   -3.99464800   -1.13651300
 C                 -0.09579900   -4.55029800    1.10694900
 C                 -2.59688000   -4.54814600    1.05456500
 C                 -0.44987600   -5.14050300   -1.72218700
 C                 -2.65336100   -3.95483700   -1.80760100
 H                 -0.13019200   -4.34964900    2.18198800
 H                 -0.05910900   -5.63620600    0.96801100
 H                  0.82848900   -4.11872200    0.71081900
 H                 -2.66063800   -5.62122000    0.83944200
 H                 -2.56864600   -4.42745500    2.14379600
 H                 -3.50321900   -4.06514100    0.68308100
 H                 -0.88566500   -6.11162800   -1.45975500
 H                 -0.44008400   -5.06162900   -2.81493500
 H                  0.58604400   -5.11765200   -1.37447800
 H                 -2.51896700   -3.79863400   -2.88307200
 H                 -3.20005500   -4.89365100   -1.66464900
 H                 -3.26549600   -3.13250600   -1.42475700
 
102
6B   SCF Done:  E(RM06) =  -3054.63132019  
 C                  3.84754300    0.51825300   -0.77437700
 C                  4.21498300    1.58402300    0.23388700
 H                  4.83882500    2.37351100   -0.21128500
 H                  3.34129700    2.07169800    0.67469400
 C                  2.61458300    0.34765300   -1.29597600
 H                  2.49338500   -0.46905500   -2.00609100
 C                  1.37677500    1.14700800   -1.06115200
 H                  1.57375100    1.97956500   -0.38057900
 H                  1.07683200    1.59889600   -2.02764000
 C                  4.98549500   -0.39070400   -1.20092900
 H                  4.59018600   -1.20815900   -1.81756700
 H                  5.44621100   -0.85871200   -0.31618200
 C                  6.11061700    0.32660500   -1.99469800
 H                  6.55370000    1.11445400   -1.37703200
 H                  5.64634200    0.82955900   -2.85683800
 C                  7.15795700   -0.63330400   -2.49324600
 H                  6.78174100   -1.37332800   -3.20372500
 C                  8.46033400   -0.70711200   -2.16900200
 C                  9.16650400    0.21390100   -1.20350600
 H                  9.98670100    0.74771000   -1.70528000
 H                  8.50761900    0.96072200   -0.75315000
 H                  9.62810700   -0.36201700   -0.38854800
 C                  9.35025500   -1.76446400   -2.78038600
 H                 10.19146500   -1.30952300   -3.32387600
 H                  9.79549700   -2.40512300   -2.00508700
 H                  8.80393200   -2.40737400   -3.47902300
 Ir                -0.45925300    0.13036000   -0.60740300
 P                 -1.17190500    1.76789900    0.80760500
 P                 -2.66805800   -0.80865100   -0.29786100
 C                 -1.88206300    3.19115800   -0.13465800
 C                 -2.63550300    4.18302800    0.51683100
 C                 -3.17290000    5.25028600   -0.20295300
 C                 -2.95915500    5.34679800   -1.58174300
 C                 -2.20523800    4.37244100   -2.23731300
 C                 -1.67051500    3.29983900   -1.51688900
 C                 -0.09911600    2.62932900    2.03568400
 C                  0.69875300    3.70903600    1.61754900
 C                  1.52613800    4.37417000    2.52413300
 C                  1.56092200    3.97842500    3.86335900
 C                  0.76632400    2.91236800    4.28944500
 C                 -0.05427100    2.23739200    3.38239900
 C                 -2.62160400    1.11069600    1.77201000
 C                 -3.58158800    0.39175700    0.81456500
 C                 -2.84409600   -2.49397600    0.42773000
 C                 -3.76395800   -2.82292500    1.43515900
 C                 -3.86941300   -4.13791800    1.89692400
 C                 -3.06790100   -5.14226300    1.35037200
 C                 -2.15054600   -4.82508000    0.34463400
 C                 -2.03145100   -3.50978300   -0.10802000
 C                 -3.78437000   -0.87342900   -1.77514500
 C                 -3.87709800    0.27175800   -2.58517300
 C                 -4.71027100    0.28960600   -3.70356600
 C                 -5.45763100   -0.84302600   -4.03894800
 C                 -5.36648500   -1.98816600   -3.24676900
 C                 -4.53633600   -2.00511900   -2.12216200
 H                 -4.39225100   -0.09332700    1.36576800
 H                 -4.05389400    1.11603100    0.14126400
 H                 -2.21992300    0.40919700    2.50719600
 H                 -3.13278700    1.91897600    2.30588500
 H                 -1.30905000   -3.26683000   -0.88226000
 H                 -1.52189500   -5.59980700   -0.08639900
 H                 -3.15656800   -6.16525900    1.70651900
 H                 -4.58378900   -4.37510300    2.68099700
 H                 -4.41010300   -2.06630300    1.86825400
 H                 -3.29856500    1.15875000   -2.34133500
 H                 -4.77053200    1.18594000   -4.31541400
 H                 -6.10331900   -0.83234800   -4.91307500
 H                 -5.94192100   -2.87475300   -3.50035500
 H                 -4.48075100   -2.90461700   -1.51842400
 H                 -2.02896000    4.44374800   -3.30718900
 H                 -3.37641600    6.18063400   -2.13984700
 H                 -3.75493300    6.00929800    0.31299900
 H                 -2.79641300    4.13043400    1.59025400
 H                 -1.08006800    2.54866300   -2.03358300
 H                  0.66790400    4.04381200    0.58527100
 H                 -0.65137600    1.40323700    3.72982600
 H                  0.78264400    2.60137800    5.33070600
 H                  2.20028900    4.50008600    4.57055200
 H                  2.13655300    5.20603900    2.18310200
 H                  4.80572500    1.15461200    1.05611800
 Cl                -0.01274500   -1.44874300   -2.49312700
 B                  0.28607800   -0.93444200    0.94120900
 O                 -0.03556500   -0.77427800    2.28657400
 O                  1.21855900   -1.93915000    0.77167600
 C                  0.61915300   -1.81932300    3.06585100
 C                  1.73574100   -2.33404800    2.07237400
 C                  1.14806400   -1.20288500    4.36116300
 C                 -0.44349800   -2.87070700    3.40340100
 C                  3.08531300   -1.62863100    2.25469000
 C                  1.94548800   -3.84799900    2.06316400
 H                  0.30938000   -0.85888700    4.97711400
 H                  1.70294000   -1.94685700    4.94450300
 H                  1.80381000   -0.34961400    4.17345900
 H                 -0.03170900   -3.65944400    4.04280100
 H                 -1.26427000   -2.38970100    3.94680700
 H                 -0.85723700   -3.33436400    2.50536700
 H                  3.56374900   -1.91619300    3.19741300
 H                  3.75036700   -1.91341200    1.43355400
 H                  2.97483500   -0.54038300    2.23741200
 H                  2.71207400   -4.10569700    1.32401200
 H                  2.28936300   -4.20353500    3.04154300
 H                  1.03015000   -4.38343100    1.79906400
 
102
TS4B   SCF Done:  E(RM06) =  -3054.61351871 
 C                 -4.15058300   -0.11479700   -0.37169000
 C                 -4.60312500   -1.44113000    0.19645100
 H                 -5.08709400   -2.06561200   -0.56842500
 H                 -3.78398000   -2.02771700    0.62170000
 C                 -2.86377500    0.23697000   -0.56374300
 H                 -2.66559800    1.22311700   -0.97839800
 C                 -1.64113100   -0.58499000   -0.31233500
 H                 -1.84698300   -1.53067000    0.18845200
 H                 -1.23624800   -0.87935100   -1.30362800
 C                 -5.26387300    0.84564900   -0.74632700
 H                 -4.83513800    1.82245200   -1.00393100
 H                 -5.92343900    1.00919300    0.12031100
 C                 -6.14387600    0.36316300   -1.92981500
 H                 -6.61383300   -0.59232700   -1.67603100
 H                 -5.47920200    0.16765700   -2.78518600
 C                 -7.17188900    1.38823900   -2.32929400
 H                 -6.74805200    2.32977700   -2.68653200
 C                 -8.51235400    1.30050400   -2.28344800
 C                 -9.28659400    0.09164700   -1.81612500
 H                 -9.94202900   -0.28207900   -2.61613500
 H                 -8.64944300   -0.73532900   -1.49245000
 H                 -9.94637900    0.35641700   -0.97733900
 C                 -9.37805300    2.45942100   -2.72053200
 H                -10.04632300    2.16719800   -3.54386000
 H                -10.02903800    2.79837500   -1.90140600
 H                 -8.78109400    3.31456900   -3.05534800
 Ir                 0.53098500    0.15689700   -0.39833000
 P                  1.46432400   -1.85317200    0.10755900
 P                  2.68151400    0.97591700   -0.22175800
 C                  2.01861200   -2.74732100   -1.41835700
 C                  2.83151000   -3.89071400   -1.33078100
 C                  3.24038000   -4.55881100   -2.48509000
 C                  2.83456800   -4.10069900   -3.74284700
 C                  2.02035400   -2.97135400   -3.84117600
 C                  1.61664100   -2.29719900   -2.68425000
 C                  0.64437300   -3.22050400    1.03116100
 C                 -0.39739100   -3.92859300    0.40954700
 C                 -1.04099700   -4.97301500    1.07489500
 C                 -0.64525200   -5.33140300    2.36612100
 C                  0.39715000   -4.64025100    2.98703100
 C                  1.03628300   -3.58832900    2.32591400
 C                  3.05666800   -1.51733200    1.01118200
 C                  3.82832900   -0.42792700    0.25770300
 C                  2.97051200    2.27583400    1.05226100
 C                  4.28147200    2.64523100    1.40373900
 C                  4.50490000    3.64449200    2.35091800
 C                  3.42216800    4.29343800    2.95228900
 C                  2.11888100    3.93534200    2.60457100
 C                  1.88931200    2.92755500    1.66161100
 C                  3.46625900    1.67967500   -1.74502700
 C                  3.77095600    0.82409000   -2.81834400
 C                  4.30813500    1.33013900   -4.00234100
 C                  4.53723600    2.70190100   -4.14017600
 C                  4.22138900    3.56206800   -3.08760600
 C                  3.68869200    3.05658600   -1.89864100
 H                  4.65991400   -0.05316200    0.86146400
 H                  4.25394000   -0.83608400   -0.66435500
 H                  2.79503500   -1.17365700    2.01759800
 H                  3.65895900   -2.42681400    1.10839300
 H                  0.87500900    2.64231100    1.40213800
 H                  1.27364900    4.43996200    3.06462500
 H                  3.59624900    5.07614300    3.68608200
 H                  5.52283400    3.91990100    2.61398800
 H                  5.13379400    2.16750000    0.92822400
 H                  3.58096300   -0.24280000   -2.74178000
 H                  4.54369500    0.65163600   -4.81817300
 H                  4.95327800    3.09639100   -5.06340100
 H                  4.38741100    4.63155300   -3.18729400
 H                  3.44726900    3.74174000   -1.09306300
 H                  1.69710600   -2.61221200   -4.81457200
 H                  3.15003800   -4.62556200   -4.64068100
 H                  3.87112500   -5.44012000   -2.40342700
 H                  3.13932900   -4.26870300   -0.35923100
 H                  0.98449900   -1.41619400   -2.76149900
 H                 -0.70255400   -3.67425800   -0.60176400
 H                  1.83930100   -3.06046800    2.82948500
 H                  0.71655600   -4.91807800    3.98816300
 H                 -1.14309200   -6.14775300    2.88263900
 H                 -1.84650500   -5.51015300    0.58122500
 H                 -5.35079000   -1.29045500    0.98828100
 Cl                -0.18681300    2.33307100   -1.34438300
 B                 -0.74749700    0.16427000    1.25929000
 O                 -0.75140000   -0.78405000    2.29342200
 O                 -1.22441500    1.38976100    1.74372100
 C                 -0.99485300   -0.11389900    3.55210800
 C                 -1.71672200    1.21326500    3.09708000
 C                 -1.83568100   -1.03636800    4.43623900
 C                  0.36651300    0.13085800    4.22049200
 C                 -3.24420300    1.08321900    3.02753900
 C                 -1.35843100    2.45669600    3.91198900
 H                 -1.26504300   -1.94083600    4.67481900
 H                 -2.09725400   -0.54472500    5.38062500
 H                 -2.75813900   -1.34520900    3.93796200
 H                  0.25628800    0.59088000    5.20888200
 H                  0.87727100   -0.82953100    4.35118400
 H                  1.00498600    0.77561300    3.60875800
 H                 -3.68716000    1.02603000    4.02838700
 H                 -3.65461100    1.96439900    2.52305800
 H                 -3.55017900    0.20059400    2.46050700
 H                 -1.86911400    3.33042100    3.49118700
 H                 -1.68396200    2.34875300    4.95349900
 H                 -0.28484800    2.65769900    3.90424900
 
102
3a-Ir   SCF Done:  E(RM06) =  -3054.61416957
 C                 -4.49453700    0.23424000    0.01293900
 C                 -4.83537600    0.59737800    1.43935900
 H                 -4.92138700   -0.29594500    2.07309100
 H                 -4.09530400    1.25546400    1.90217000
 C                 -3.35405400    0.58174300   -0.61022700
 H                 -3.24253200    0.27054800   -1.64997300
 C                 -2.19441400    1.37992600   -0.07965800
 H                 -2.28687300    1.59568200    0.99120000
 H                 -1.27110000    0.76766300   -0.16504400
 C                 -5.55338100   -0.55884800   -0.73044300
 H                 -5.26826800   -0.64797400   -1.78627800
 H                 -6.50820600   -0.01119000   -0.70746300
 C                 -5.80815500   -1.98038300   -0.16349200
 H                 -6.16148100   -1.90950800    0.87016800
 H                 -4.84457400   -2.51074000   -0.13099500
 C                 -6.77080100   -2.76354200   -1.01682800
 H                 -6.39359300   -3.00056000   -2.01425800
 C                 -8.01539500   -3.17498500   -0.71991000
 C                 -8.71548700   -2.93402200    0.59569100
 H                 -8.98926200   -3.88719300    1.07078100
 H                 -8.11572100   -2.36357500    1.30959600
 H                 -9.65675500   -2.38848900    0.43685300
 C                 -8.83721200   -3.94343500   -1.72853400
 H                 -9.12747600   -4.92887400   -1.33556900
 H                 -9.77435600   -3.41630700   -1.95990300
 H                 -8.29505600   -4.09910300   -2.66741700
 Ir                 1.11789200   -0.22729600   -0.32062500
 P                  1.39402900    0.12016600    1.86410200
 P                  2.75129200   -1.66197600   -0.15955900
 C                  0.18394300   -0.65798300    3.02982300
 C                  0.36659700   -0.62799300    4.42369300
 C                 -0.53905800   -1.26813900    5.27084800
 C                 -1.63953500   -1.94680800    4.73745400
 C                 -1.83039600   -1.98287400    3.35496800
 C                 -0.92242600   -1.34293900    2.50630400
 C                  1.49300000    1.88586300    2.39615800
 C                  0.50985900    2.49973300    3.18643400
 C                  0.59982800    3.85842800    3.50290000
 C                  1.67324400    4.61948000    3.03839200
 C                  2.65563700    4.01883700    2.24444600
 C                  2.56210900    2.66594900    1.91885600
 C                  3.02201200   -0.63485500    2.39505300
 C                  3.18791000   -1.95596800    1.63775100
 C                  4.37231800   -1.17097100   -0.90122300
 C                  5.49846100   -2.00649400   -0.79554100
 C                  6.72889100   -1.60260400   -1.31487500
 C                  6.85044600   -0.36024600   -1.94557600
 C                  5.73808100    0.47615900   -2.05353000
 C                  4.50498400    0.07329200   -1.53320200
 C                  2.39972200   -3.33654700   -0.84918800
 C                  1.49717100   -4.17782000   -0.17518300
 C                  1.16519300   -5.42698900   -0.69944300
 C                  1.71720000   -5.84913200   -1.91233600
 C                  2.59997900   -5.01333100   -2.59813400
 C                  2.93932600   -3.76434900   -2.07190900
 H                  4.20641900   -2.34902800    1.72039900
 H                  2.50245900   -2.71190700    2.03479600
 H                  3.81948200    0.06547300    2.12516000
 H                  3.05589300   -0.78348600    3.47904600
 H                  3.63559600    0.72037500   -1.60791300
 H                  5.82654900    1.44278800   -2.54241200
 H                  7.80969100   -0.04746500   -2.34975400
 H                  7.59177400   -2.25788900   -1.22904300
 H                  5.41575000   -2.97771800   -0.31432800
 H                  1.04008800   -3.85658400    0.75645000
 H                  0.47057800   -6.06800200   -0.16293200
 H                  1.45481400   -6.82081800   -2.32233100
 H                  3.02679900   -5.32922300   -3.54640500
 H                  3.62538200   -3.12640000   -2.61969800
 H                 -2.68154200   -2.51110300    2.93343300
 H                 -2.34278800   -2.44632400    5.39874100
 H                 -0.38526300   -1.23867800    6.34643400
 H                  1.21469400   -0.10045700    4.85273000
 H                 -1.05830800   -1.37867800    1.42825200
 H                 -0.32989300    1.92259300    3.55990300
 H                  3.32129300    2.21645500    1.28404900
 H                  3.49369000    4.60463500    1.87586100
 H                  1.74418900    5.67457700    3.28916500
 H                 -0.17157900    4.31859900    4.11484300
 H                 -5.80962400    1.10502200    1.48601900
 Cl                 0.69494200   -0.33985200   -2.73887800
 B                 -1.91156300    2.73512200   -0.84370000
 O                 -1.10168400    3.71451000   -0.32119000
 O                 -2.42163400    3.05733500   -2.07493000
 C                 -0.87177200    4.70785300   -1.36713200
 C                 -2.08690000    4.45404900   -2.34520100
 C                 -0.83728200    6.08862600   -0.71605300
 C                  0.49276400    4.38736500   -1.98873500
 C                 -3.33486700    5.27537500   -1.99848900
 C                 -1.76401900    4.59398700   -3.83064600
 H                  0.00957300    6.14451100   -0.02326600
 H                 -0.70913500    6.87338200   -1.47032000
 H                 -1.74930900    6.29579500   -0.15032100
 H                  0.76772100    5.12068900   -2.75432200
 H                  1.25618700    4.41084600   -1.20365900
 H                  0.50554400    3.39095200   -2.44239400
 H                 -3.19552800    6.33659700   -2.23074700
 H                 -4.18080400    4.90515900   -2.58730000
 H                 -3.59588100    5.18345500   -0.93886600
 H                 -2.65646100    4.36729600   -4.42438200
 H                 -1.45463200    5.61871700   -4.06616200
 H                 -0.97024700    3.90985200   -4.14079700
 
102
TS2C   SCF Done:  E(RM06) =  -3054.58985147 
 C                  1.43138600   -0.44885000   -2.36996800
 C                  1.13515600    0.92210200   -2.03470800
 H                  1.89829400    1.47360800   -1.49340000
 H                  0.58640300    1.49580500   -2.77791600
 C                  0.94481500   -1.02477000   -3.66333300
 H                  0.68636700   -2.08227300   -3.64861900
 C                  0.98003000   -0.37232200   -4.82778500
 H                  1.25835600    0.67626200   -4.89839200
 H                  0.71874700   -0.87290100   -5.75726300
 C                  2.76291200   -1.08862000   -1.94399100
 H                  2.67731900   -2.18055400   -2.02378800
 H                  2.97173900   -0.83897600   -0.90528700
 C                  3.94170400   -0.61062700   -2.82613100
 H                  4.04472500    0.47523600   -2.73255200
 H                  3.70244500   -0.81373600   -3.87970100
 C                  5.21997200   -1.32105900   -2.46612700
 H                  5.15683500   -2.41025300   -2.52461200
 C                  6.40163100   -0.79697700   -2.09817200
 C                  6.69531200    0.67816500   -1.97078900
 H                  7.48326700    0.97679200   -2.67754500
 H                  5.82524900    1.31371800   -2.15415500
 H                  7.07982200    0.91144300   -0.96773500
 C                  7.57857200   -1.69266800   -1.78799300
 H                  8.43051000   -1.46971800   -2.44683200
 H                  7.93533000   -1.53591200   -0.75960300
 H                  7.32961900   -2.75316900   -1.90300200
 Ir                -0.27756800   -0.05237400   -0.66874700
 P                 -1.41524600    1.75278200    0.34838900
 P                 -1.64049800   -1.42856500    0.69090500
 C                 -2.91622600    2.51355500   -0.43818000
 C                 -3.98240700    1.69120300   -0.84417000
 C                 -5.15650100    2.24712300   -1.35371100
 C                 -5.28114200    3.63190800   -1.48931700
 C                 -4.22231800    4.45682700   -1.10924700
 C                 -3.05088400    3.90360200   -0.58441200
 C                 -0.44209500    3.23565700    0.84464900
 C                  0.40529600    3.83793600   -0.10046200
 C                  1.11080200    5.00026400    0.21625200
 C                  0.98815200    5.57171500    1.48542900
 C                  0.15034700    4.97973700    2.43313300
 C                 -0.56575500    3.82248800    2.11430700
 C                 -2.09298600    1.07565400    1.95246600
 C                 -2.70763200   -0.31826700    1.75964700
 C                 -0.82144600   -2.66337400    1.80537000
 C                 -1.28659700   -2.96821700    3.09274300
 C                 -0.70222900   -3.99841800    3.83509000
 C                  0.34438600   -4.74959400    3.29662700
 C                  0.80994900   -4.45889800    2.01198400
 C                  0.23607000   -3.42008000    1.27712900
 C                 -2.86354400   -2.56730600   -0.11043100
 C                 -4.11725300   -2.83087100    0.46394700
 C                 -4.98591400   -3.75823100   -0.11769400
 C                 -4.60865700   -4.44334200   -1.27386500
 C                 -3.35870300   -4.19539000   -1.84688100
 C                 -2.49504400   -3.26120500   -1.27319700
 H                 -2.91550400   -0.76701500    2.73494400
 H                 -3.66794800   -0.23234500    1.24369000
 H                 -1.24341400    1.01635500    2.63639100
 H                 -2.84054300    1.75842900    2.36986700
 H                  0.61459800   -3.19267700    0.28460000
 H                  1.62484700   -5.03561600    1.58206700
 H                  0.79266000   -5.55480400    3.87262200
 H                 -1.07293600   -4.21549400    4.83364400
 H                 -2.10979200   -2.41459700    3.53261200
 H                 -4.42726700   -2.32459100    1.37299900
 H                 -5.95475100   -3.94552000    0.33828700
 H                 -5.28373800   -5.16528400   -1.72598400
 H                 -3.05845400   -4.72106900   -2.74963800
 H                 -1.53641400   -3.05960200   -1.73868200
 H                 -4.30246700    5.53564100   -1.21566200
 H                 -6.19336000    4.06254800   -1.89408600
 H                 -5.96872500    1.59259800   -1.65913100
 H                 -3.88746700    0.61423100   -0.79554700
 H                 -2.24726700    4.56787500   -0.28783800
 H                  0.50681900    3.40349200   -1.08982600
 H                 -1.22310800    3.38777600    2.86026600
 H                  0.04649200    5.41994600    3.42141200
 H                  1.54088700    6.47387900    1.73377600
 H                  1.75831300    5.45609800   -0.52801600
 H                  0.56943300   -1.34318300   -1.36979300
 Cl                -1.97232000   -0.16608500   -2.66787500
 B                  1.10187200    0.14997200    0.86870900
 O                  0.82224300    0.06097300    2.23349800
 O                  2.44904200    0.46163600    0.69811700
 C                  2.05606400    0.11922000    3.00522400
 C                  3.07242100    0.75331300    1.97825700
 C                  1.80016200    0.95194200    4.26179700
 C                  2.41178200   -1.31583300    3.41169100
 C                  3.19144200    2.27820100    2.08471500
 C                  4.47101900    0.13485800    1.98161400
 H                  1.05318300    0.45078700    4.88794300
 H                  2.71632300    1.05574900    4.85475300
 H                  1.42760700    1.95125500    4.02339400
 H                  3.31311200   -1.34100300    4.03409000
 H                  1.58670300   -1.74199600    3.99052900
 H                  2.57480500   -1.95479600    2.53986300
 H                  3.71849800    2.57631000    2.99807000
 H                  3.76112600    2.65175300    1.22699200
 H                  2.21237900    2.76278700    2.07543600
 H                  5.08248100    0.61065400    1.20676600
 H                  4.96857800    0.29328700    2.94543600
 H                  4.44568200   -0.93828900    1.77662600
 
102
3C   SCF Done:  E(RM06) =  -3054.61889279
 C                 -2.30183500    0.82499500   -2.40786800
 C                 -1.77936800    0.66444900   -0.95106800
 H                 -1.91806000    1.62252800   -0.43251400
 H                 -2.46287700   -0.03686300   -0.44387100
 C                 -1.68378900    2.04045900   -3.05866800
 H                 -0.59683200    2.02665800   -3.06356100
 C                 -2.31119300    3.10091700   -3.58007800
 H                 -3.39370000    3.20695500   -3.59717700
 H                 -1.74829800    3.92102100   -4.02303500
 C                 -3.84667900    0.82304600   -2.47207100
 H                 -4.15954600    1.13600200   -3.47795600
 H                 -4.25499700    1.56998200   -1.77587300
 C                 -4.49780600   -0.54806100   -2.18793600
 H                 -4.25243300   -0.88602600   -1.17617700
 H                 -4.05208100   -1.28456200   -2.87608600
 C                 -5.98884300   -0.52697400   -2.40223000
 H                 -6.28893800   -0.28578500   -3.42486000
 C                 -6.97417400   -0.74148900   -1.51391500
 C                 -6.76897900   -1.07966500   -0.05682000
 H                 -7.22871700   -2.04886200    0.18580700
 H                 -5.71668000   -1.12781500    0.23486300
 H                 -7.26237900   -0.33645700    0.58619600
 C                 -8.42398200   -0.65842700   -1.93259900
 H                 -8.94604600   -1.60937400   -1.75027100
 H                 -8.96241500    0.10463700   -1.35140600
 H                 -8.53080100   -0.41232100   -2.99459300
 Ir                 0.14205200   -0.17383800   -0.49616400
 P                 -0.33345500   -0.12530200    1.73578200
 P                  2.14608200   -1.37082200    0.18473100
 C                 -1.38565800   -1.56246600    2.23510400
 C                 -1.79835300   -2.50354100    1.28078900
 C                 -2.56667200   -3.60959100    1.65503500
 C                 -2.92914800   -3.78687800    2.99074600
 C                 -2.52359300   -2.85508600    3.95139200
 C                 -1.75988900   -1.74971100    3.57702800
 C                 -1.17348000    1.28207700    2.57545100
 C                 -2.55655300    1.46051600    2.39523600
 C                 -3.22224600    2.51950900    3.01296300
 C                 -2.51954500    3.41167500    3.82648300
 C                 -1.14740500    3.23978900    4.01645500
 C                 -0.47595100    2.18541600    3.39183500
 C                  1.24449600   -0.40902900    2.68111600
 C                  2.00525600   -1.57735700    2.04186000
 C                  3.82009400   -0.66743500   -0.15418700
 C                  4.79656800   -0.44225500    0.82720800
 C                  6.05822000    0.04672800    0.47420000
 C                  6.35989700    0.31551500   -0.86142800
 C                  5.39002100    0.10259000   -1.84565600
 C                  4.12837600   -0.37928500   -1.49621600
 C                  2.36942900   -3.13036200   -0.34985000
 C                  1.41117200   -3.75337200   -1.16133100
 C                  1.55082500   -5.09736100   -1.52007200
 C                  2.64937700   -5.83219300   -1.07310300
 C                  3.61437500   -5.21803700   -0.26896800
 C                  3.47728900   -3.87664300    0.08773100
 H                  2.97990800   -1.71770100    2.51850600
 H                  1.45007600   -2.51064600    2.18880400
 H                  1.82741900    0.51285400    2.61128700
 H                  1.02760700   -0.61277400    3.73564400
 H                  3.37559900   -0.53019700   -2.26550500
 H                  5.61333000    0.31418200   -2.88807800
 H                  7.34245000    0.69151800   -1.13446000
 H                  6.80387000    0.21423400    1.24733400
 H                  4.59070400   -0.64206200    1.87400100
 H                  0.57197600   -3.17994400   -1.53982200
 H                  0.80336000   -5.56355100   -2.15676000
 H                  2.75943500   -6.87619600   -1.35486100
 H                  4.47708900   -5.78230800    0.07592900
 H                  4.24253900   -3.40833200    0.70083200
 H                 -2.80582900   -2.98744800    4.99253600
 H                 -3.52697600   -4.64579200    3.28379600
 H                 -2.88063400   -4.32718800    0.90195100
 H                 -1.52394800   -2.37336400    0.23765200
 H                 -1.46292900   -1.02651200    4.33180100
 H                 -3.11983600    0.76711000    1.77910700
 H                  0.59100000    2.07575100    3.54734400
 H                 -0.59385600    3.92537300    4.65276500
 H                 -3.03934400    4.23337400    4.31191100
 H                 -4.29112100    2.64311100    2.86106200
 H                 -1.95335500   -0.04067400   -2.98941900
 Cl                 0.61656600   -0.69708200   -2.87069200
 B                  1.04822100    1.62356600   -0.33612400
 O                  1.66487700    2.14198700    0.79995200
 O                  1.09096600    2.52907800   -1.37872000
 C                  2.28225900    3.42128000    0.45451200
 C                  1.49750400    3.82332900   -0.85098800
 C                  2.11144900    4.37985700    1.63190700
 C                  3.77303500    3.16100400    0.21600300
 C                  0.21431600    4.61696200   -0.56960600
 C                  2.32779100    4.53808200   -1.91519000
 H                  2.66999600    4.00626300    2.49797300
 H                  2.50980300    5.37067600    1.38367300
 H                  1.06507400    4.49050200    1.92429000
 H                  4.31086800    4.09308300    0.00967100
 H                  4.20792600    2.71160000    1.11425800
 H                  3.93600600    2.47375600   -0.61799000
 H                  0.43631200    5.64002000   -0.24581500
 H                 -0.38329300    4.66632500   -1.48491900
 H                 -0.39713700    4.13494500    0.19982200
 H                  1.70203700    4.74509600   -2.79020500
 H                  2.70602300    5.49605800   -1.53915200
 H                  3.17611200    3.93267200   -2.24422900
 
102
TS3C   SCF Done:  E(RM06) =  -3054.60049300
 Ir                 0.15484400    0.29253300   -0.15149400
 P                  2.28620200    1.07616200   -0.52401300
 P                  0.74062000    0.23827100    2.05592400
 C                  2.55797800    2.90235800   -0.66769200
 C                  1.56240200    3.77902700   -0.21152500
 C                  1.75745700    5.16193700   -0.25442600
 C                  2.94918600    5.68383000   -0.76055700
 C                  3.94632800    4.81896800   -1.22124900
 C                  3.75317900    3.43762500   -1.17630200
 C                  3.23027600    0.39370900   -1.95332000
 C                  2.70164100    0.51286300   -3.25001500
 C                  3.41285000    0.03419700   -4.35058900
 C                  4.65894900   -0.57423000   -4.17559600
 C                  5.19186900   -0.69844900   -2.89195700
 C                  4.48493200   -0.21597700   -1.78654400
 C                  3.29825400    0.61920600    0.97539000
 C                  2.47594300    0.92631900    2.22737600
 C                  0.70442500   -1.25762000    3.13576400
 C                  1.86474600   -2.00203000    3.39192000
 C                  1.81307200   -3.14168500    4.19751000
 C                  0.59916000   -3.55843100    4.74877100
 C                 -0.56341900   -2.82636500    4.49388100
 C                 -0.51121000   -1.68291000    3.69511700
 C                 -0.24664800    1.45000600    3.04929900
 C                 -0.01181900    1.60559700    4.42681500
 C                 -0.70870100    2.56705000    5.15921800
 C                 -1.65221600    3.38435200    4.52863700
 C                 -1.89219700    3.23908800    3.16161100
 C                 -1.19102100    2.27868600    2.42614400
 H                  2.95825000    0.54480200    3.13244000
 H                  2.36359300    2.00901500    2.35083200
 H                  3.51220000   -0.45317400    0.91161100
 H                  4.24933100    1.16241100    0.98569000
 H                 -1.42146500   -1.11709400    3.51861700
 H                 -1.51164200   -3.14006900    4.92246300
 H                  0.56019800   -4.44467000    5.37658600
 H                  2.72332200   -3.70219500    4.39430600
 H                  2.81709200   -1.70455500    2.96326900
 H                  0.71243200    0.97283600    4.93227700
 H                 -0.51708400    2.67641300    6.22344100
 H                 -2.19633500    4.13019100    5.10199000
 H                 -2.62402900    3.86974000    2.66389100
 H                 -1.37834500    2.17116300    1.36139300
 H                  4.87415500    5.22015300   -1.62066300
 H                  3.10034000    6.75933400   -0.80072200
 H                  0.97555300    5.82780600    0.10110200
 H                  0.63029000    3.37809500    0.17642300
 H                  4.53363600    2.77776200   -1.54434300
 H                  1.72616800    0.96622600   -3.39315100
 H                  4.92700500   -0.31797300   -0.80138900
 H                  6.16061100   -1.16870500   -2.74446900
 H                  5.20961300   -0.94933600   -5.03425600
 H                  2.98883200    0.13349300   -5.34634800
 H                 -2.45539500   -1.04530600   -1.90832200
 C                 -3.74028900   -2.26981700   -0.73254200
 C                 -4.00041900   -3.18507300   -1.67154600
 H                 -4.63158700   -4.04886300   -1.47068200
 H                 -3.59491000   -3.10214000   -2.67831500
 C                 -2.91093200   -1.02042500   -0.91422500
 C                 -1.79407400   -0.94233400    0.16392900
 H                 -1.86517200   -1.77575900    0.87190900
 H                 -1.98715600   -0.07502800    0.81389100
 C                 -3.82700600    0.22835700   -0.84239700
 H                 -3.18638300    1.11829900   -0.84893900
 H                 -4.36848000    0.22988500    0.11584800
 C                 -4.84035400    0.33889800   -1.99908500
 H                 -5.49208500   -0.54034900   -2.00466700
 H                 -4.27773800    0.31244500   -2.94529500
 C                 -5.63872900    1.61478000   -1.94411200
 H                 -5.04101500    2.52288000   -2.05404900
 C                 -6.96178100    1.77307900   -1.76680300
 C                 -7.95232000    0.64714300   -1.59143300
 H                 -8.71074400    0.66938100   -2.38749500
 H                 -7.48988200   -0.34311200   -1.59765500
 H                 -8.49899200    0.75733500   -0.64369000
 C                 -7.57876400    3.15230800   -1.73471200
 H                 -8.33653000    3.26634300   -2.52385100
 H                 -8.09778400    3.33352500   -0.78194400
 H                 -6.82974900    3.94041300   -1.86846700
 Cl                -0.65674600    1.12451900   -2.34225100
 B                 -0.15892800   -1.76293900   -0.37165700
 O                  0.38424300   -2.71301400    0.50882400
 O                 -0.28159600   -2.32300400   -1.65153900
 C                  0.45379500   -3.99496500   -0.15695000
 C                  0.42615600   -3.58565800   -1.68022900
 C                  1.72792800   -4.71004400    0.29598900
 C                 -0.76948400   -4.81333800    0.28307900
 C                  1.82215700   -3.32387700   -2.26321800
 C                 -0.33239500   -4.54855300   -2.59438800
 H                  1.66792500   -4.92624800    1.36842100
 H                  1.85328700   -5.66264200   -0.23238000
 H                  2.61885000   -4.09964900    0.12601600
 H                 -0.74130300   -5.83332600   -0.11736200
 H                 -0.77576000   -4.87744800    1.37695800
 H                 -1.70515800   -4.34428000   -0.03485800
 H                  2.39274400   -4.25255300   -2.37833600
 H                  1.71644100   -2.86420500   -3.25124100
 H                  2.39778900   -2.63748400   -1.63583200
 H                 -0.32762900   -4.16312700   -3.62045200
 H                  0.14559500   -5.53551100   -2.60550000
 H                 -1.37340200   -4.66920000   -2.28516000
 H                 -4.18011800   -2.39708300    0.26083400
 
102
Ir-5a   SCF Done:  E(RM06) =  -3054.59660425
 Ir                 1.57882300    0.67558600   -0.34794700
 P                  2.82242100   -1.06182300   -0.78757700
 P                  2.36809600    0.49401000    1.72873300
 C                  4.24224200   -0.72579000   -1.92964800
 C                  4.64077600    0.59937700   -2.15989800
 C                  5.73928200    0.87750300   -2.97696000
 C                  6.45010000   -0.16550100   -3.57353100
 C                  6.05706200   -1.48883100   -3.35397300
 C                  4.95861000   -1.76878500   -2.53998100
 C                  1.98767100   -2.53413000   -1.52521000
 C                  0.96273600   -2.33820100   -2.46513500
 C                  0.32287100   -3.43127400   -3.05122700
 C                  0.69232600   -4.73331000   -2.70377500
 C                  1.70824000   -4.93840800   -1.76847800
 C                  2.35336100   -3.84685200   -1.18150300
 C                  3.64301200   -1.72716800    0.76495800
 C                  3.90610200   -0.56492800    1.72763600
 C                  1.28061300   -0.32930900    2.97620200
 C                  1.70577600   -0.57554800    4.29345400
 C                  0.86192600   -1.22215100    5.19722300
 C                 -0.41603100   -1.62770200    4.79785900
 C                 -0.84821000   -1.38913800    3.49190600
 C                 -0.00061000   -0.74516500    2.58601100
 C                  2.84233200    2.09663600    2.51064200
 C                  2.04470100    2.70528400    3.49251900
 C                  2.38307900    3.96092700    4.00382500
 C                  3.52143600    4.62390300    3.54330700
 C                  4.31763700    4.03082900    2.55906600
 C                  3.97640500    2.78236600    2.03982100
 H                  4.15010100   -0.92183700    2.73363000
 H                  4.74066300    0.04889700    1.37326300
 H                  2.94641700   -2.44036200    1.21950800
 H                  4.56579800   -2.26132300    0.51546500
 H                 -0.31992100   -0.56644100    1.56157400
 H                 -1.83875600   -1.69918600    3.16960400
 H                 -1.07139500   -2.12871600    5.50587700
 H                  1.20000200   -1.40748900    6.21362700
 H                  2.69192300   -0.25440600    4.61993400
 H                  1.15796900    2.20159300    3.86413400
 H                  1.75415000    4.41804300    4.76328500
 H                  3.78502700    5.59940500    3.94330600
 H                  5.20226900    4.54341500    2.19035600
 H                  4.59334700    2.34618400    1.25917700
 H                  6.60116400   -2.30458600   -3.82307300
 H                  7.30290900    0.05016200   -4.21203000
 H                  6.03388100    1.90927800   -3.15024500
 H                  4.07409200    1.40485700   -1.69990700
 H                  4.65640300   -2.80171400   -2.39269800
 H                  0.66034900   -1.32882100   -2.72885600
 H                  3.14111000   -4.03151700   -0.45775500
 H                  2.00043900   -5.94791000   -1.49080400
 H                  0.18960200   -5.58327800   -3.15781800
 H                 -0.46914100   -3.26308800   -3.77612400
 H                 -4.92055800    0.47088100   -1.55878400
 C                 -5.84789900    1.11397600    0.24522700
 C                 -7.06965200    0.65287400   -0.03695800
 H                 -7.90393500    0.78238400    0.64966900
 H                 -7.28260000    0.12907500   -0.96754900
 C                 -4.62461300    0.97760300   -0.62989300
 C                 -3.55667800    0.09978900    0.07881200
 H                 -3.27456700    0.55781300    1.03714900
 H                 -2.64489900    0.10000100   -0.53913700
 C                 -4.04179600    2.36016800   -1.00234800
 H                 -3.09608200    2.20260900   -1.53823500
 H                 -3.78725800    2.90857100   -0.08343600
 C                 -4.97468500    3.22618700   -1.87258900
 H                 -5.90983000    3.41688700   -1.33600300
 H                 -5.24789400    2.64081900   -2.76543600
 C                 -4.31725200    4.50754500   -2.31332400
 H                 -3.39791400    4.36256800   -2.88544000
 C                 -4.70133600    5.77512100   -2.08682800
 C                 -5.93597900    6.18257600   -1.31949100
 H                 -6.60806600    6.77881000   -1.95379500
 H                 -6.50729000    5.33442000   -0.93377000
 H                 -5.66863600    6.82409300   -0.46729900
 C                 -3.88752200    6.93424800   -2.61438300
 H                 -4.48582800    7.56673500   -3.28679300
 H                 -3.55039900    7.58753600   -1.79615600
 H                 -3.00245200    6.59740100   -3.16465700
 Cl                 0.44122800    1.35856900   -2.37580700
 B                 -4.00055300   -1.39500900    0.29846800
 O                 -3.83705300   -2.08433700    1.48017700
 O                 -4.57538500   -2.16131200   -0.68663600
 C                 -4.54565300   -3.35607200    1.35520500
 C                 -4.63334800   -3.53804500   -0.21009300
 C                 -3.75057500   -4.43278600    2.08941900
 C                 -5.91129700   -3.15840100    2.02575500
 C                 -3.42170700   -4.26168000   -0.81184200
 C                 -5.92687600   -4.17122800   -0.71811700
 H                 -3.72871000   -4.21009400    3.16204100
 H                 -4.21774900   -5.41625200    1.96229400
 H                 -2.71837900   -4.48971500    1.73471500
 H                 -6.49808900   -4.08327800    2.02886800
 H                 -5.75658000   -2.84972400    3.06525000
 H                 -6.49340200   -2.37651900    1.52686200
 H                 -3.41764400   -5.32641900   -0.55449300
 H                 -3.46133800   -4.17441400   -1.90279200
 H                 -2.47819100   -3.81934200   -0.47564300
 H                 -5.90607600   -4.22231700   -1.81229700
 H                 -6.03879000   -5.19260700   -0.33621200
 H                 -6.80591900   -3.59155900   -0.42529200
 H                 -5.68448900    1.63302400    1.19357700

102
TS2D-7   SCF Done:  E(RM06) =  -3054.60386859
 C                  1.30333600    0.17625600   -2.10679200
 C                  0.12194700    0.08742800   -2.92091400
 H                 -0.30000000    1.01757900   -3.28877300
 H                  0.02089500   -0.75934800   -3.59521000
 C                  2.50275000   -0.69116300   -2.29975200
 C                  2.53913600   -1.75196900   -3.12231500
 H                  1.66754300   -2.08884200   -3.67218200
 H                  3.44122700   -2.33932500   -3.26170100
 Ir                -0.44481100   -0.34485700   -0.75485500
 P                  0.50254100   -0.50078900    1.43661600
 P                 -2.50944200   -0.75423700    0.31211300
 C                  1.18608100    1.01489400    2.25404400
 C                  2.29733000    1.64350800    1.66880100
 C                  2.91644600    2.72737100    2.29307400
 C                  2.42763000    3.20993900    3.51070100
 C                  1.31357900    2.60358700    4.09260900
 C                  0.69739700    1.51398600    3.46965400
 C                  1.83292200   -1.72317800    1.84558200
 C                  2.32417900   -1.80013100    3.16183200
 C                  3.30894200   -2.72908300    3.49688800
 C                  3.82250100   -3.58908900    2.52108700
 C                  3.34263800   -3.51590800    1.21309100
 C                  2.35139200   -2.58876500    0.87311000
 C                 -0.88858100   -1.07880200    2.53975700
 C                 -2.23592400   -0.46926900    2.12735300
 C                 -3.29447400   -2.42742900    0.18749900
 C                 -3.43884700   -3.28351400    1.28778100
 C                 -4.07655300   -4.52061700    1.14776600
 C                 -4.58170300   -4.91501600   -0.09065700
 C                 -4.44426700   -4.06662600   -1.19366300
 C                 -3.80215100   -2.83748000   -1.05673700
 C                 -3.95033500    0.30553200   -0.14550000
 C                 -4.96212600    0.59032500    0.78641200
 C                 -6.08774900    1.32460800    0.40810100
 C                 -6.22744700    1.76934500   -0.90917200
 C                 -5.23158500    1.48269100   -1.84510700
 C                 -4.09678000    0.76200900   -1.46376700
 H                 -3.04968300   -0.88047400    2.73271000
 H                 -2.22833200    0.61725700    2.26005800
 H                 -0.90390700   -2.16710700    2.41590700
 H                 -0.67206700   -0.88492800    3.59443200
 H                 -3.70176200   -2.19228500   -1.92472800
 H                 -4.83324800   -4.36444900   -2.16384400
 H                 -5.07923400   -5.87520700   -0.19847000
 H                 -4.17718600   -5.17129900    2.01257800
 H                 -3.06099300   -3.00273600    2.26521400
 H                 -4.88296500    0.23681800    1.81020900
 H                 -6.85862100    1.54278400    1.14253400
 H                 -7.10759000    2.33492300   -1.20338400
 H                 -5.33141400    1.82482600   -2.87186800
 H                 -3.31950400    0.55960700   -2.19426700
 H                  0.92005100    2.97363000    5.03581600
 H                  2.91131800    4.05129800    3.99978600
 H                  3.78229100    3.19198600    1.82861900
 H                  2.68857300    1.28232600    0.72318600
 H                 -0.16652900    1.06384100    3.94631600
 H                  1.94738300   -1.12844000    3.92805600
 H                  1.96393900   -2.55560400   -0.13884600
 H                  3.73370700   -4.18350300    0.44961600
 H                  4.59249200   -4.31069800    2.78167600
 H                  3.67790700   -2.77812400    4.51814000
 H                 -1.22994900   -0.26791700   -2.21912000
 Cl                -0.24245800   -2.90939500   -1.37214700
 B                 -0.77408500    1.67644000   -0.50564200
 O                 -0.58269400    2.59771500   -1.53105500
 O                 -1.21792700    2.32271900    0.64094300
 C                 -0.68483900    3.94903600   -1.00604400
 C                 -1.44870100    3.73512100    0.36237800
 C                  0.74854400    4.47230000   -0.84353600
 C                 -1.42572400    4.80671500   -2.03230500
 C                 -0.90789800    4.55533800    1.53376900
 C                 -2.96486600    3.93907800    0.26464800
 H                  1.25316200    4.43442700   -1.81529900
 H                  0.76329300    5.51053100   -0.49423400
 H                  1.32331700    3.86232600   -0.14032600
 H                 -1.56427000    5.82921900   -1.66259400
 H                 -0.83898300    4.86110900   -2.95623900
 H                 -2.40594300    4.39102600   -2.27979700
 H                 -1.03343000    5.62781600    1.34404800
 H                 -1.46725600    4.30975300    2.44338700
 H                  0.14846800    4.35714800    1.72546500
 H                 -3.43017800    3.61531400    1.20152200
 H                 -3.21534000    4.99452400    0.11010500
 H                 -3.40383100    3.35504000   -0.54726700
 H                  1.56646100    1.19257100   -1.82376300
 C                  3.73174400   -0.21860300   -1.53757300
 H                  3.52011900   -0.28322400   -0.46128700
 H                  3.87701600    0.85311500   -1.74089300
 C                  5.05441600   -0.95409600   -1.82179400
 H                  5.29208600   -0.88172900   -2.88813300
 H                  4.91702900   -2.02338100   -1.60462600
 C                  6.18064700   -0.43241400   -0.96789600
 H                  6.02939700   -0.57267600    0.10489300
 C                  7.31675500    0.17426600   -1.35170800
 C                  7.70568500    0.46040800   -2.78198200
 H                  8.65248900   -0.03899700   -3.03363400
 H                  6.95514600    0.14029900   -3.50907500
 H                  7.87807700    1.53651700   -2.92754200
 C                  8.33367300    0.62664100   -0.32953100
 H                  9.30670400    0.14220600   -0.49771100
 H                  8.51298100    1.70947500   -0.40026100
 H                  8.01558500    0.40103500    0.69411300

102
3D   SCF Done:  E(RM06) =  -3054.61177979
 C                  1.23512800    0.15278000   -2.05285500
 C                  0.09472200    0.14593800   -3.04795100
 H                 -0.09061000    1.12874700   -3.48576900
 H                  0.16781200   -0.63225600   -3.80937500
 C                  2.44451000   -0.68974500   -2.32211700
 C                  2.48617300   -1.72363500   -3.17980500
 H                  1.61107800   -2.06707400   -3.71994100
 H                  3.39773700   -2.28582500   -3.35791600
 Ir                -0.38762500   -0.32919800   -0.69128200
 P                  0.43525700   -0.51581500    1.42700100
 P                 -2.54553700   -0.72480400    0.28705500
 C                  1.19845600    0.95351900    2.26103700
 C                  2.39978100    1.47169600    1.75150900
 C                  3.05733700    2.51843300    2.39954700
 C                  2.52364600    3.06651900    3.56944800
 C                  1.32529700    2.56432500    4.07899100
 C                  0.66546100    1.51792100    3.42832700
 C                  1.71158100   -1.80174100    1.80423700
 C                  2.12088600   -1.96724300    3.14065300
 C                  3.06803300   -2.93407800    3.47554300
 C                  3.62552600   -3.74298800    2.48031200
 C                  3.22715000   -3.58057800    1.15331600
 C                  2.27239000   -2.61591700    0.81273300
 C                 -0.97287300   -1.04426900    2.53672500
 C                 -2.30627400   -0.41978200    2.10301500
 C                 -3.37034600   -2.38010200    0.17487200
 C                 -3.53640800   -3.22789600    1.27885400
 C                 -4.19047900   -4.45661100    1.14109800
 C                 -4.69026300   -4.85197000   -0.09935600
 C                 -4.53058600   -4.01286700   -1.20645200
 C                 -3.87224900   -2.79193700   -1.07132900
 C                 -3.94529100    0.36464100   -0.22172700
 C                 -4.99178200    0.68132100    0.65995800
 C                 -6.07273200    1.45231900    0.22830200
 C                 -6.13156100    1.90345900   -1.09328400
 C                 -5.10006400    1.58721700   -1.97985700
 C                 -4.00996500    0.82908100   -1.54407000
 H                 -3.13280200   -0.81262800    2.70327700
 H                 -2.28296400    0.66786600    2.22100500
 H                 -1.00766700   -2.13437100    2.43522700
 H                 -0.75247300   -0.83126800    3.58660700
 H                 -3.75477400   -2.15309700   -1.94208800
 H                 -4.91493400   -4.31164200   -2.17821100
 H                 -5.20042800   -5.80570200   -0.20545900
 H                 -4.30875000   -5.09991500    2.00925500
 H                 -3.16373100   -2.94596800    2.25812700
 H                 -4.97280800    0.32402000    1.68567200
 H                 -6.87235900    1.69480900    0.92335200
 H                 -6.97717600    2.49773700   -1.42923200
 H                 -5.13772900    1.93457600   -3.00900400
 H                 -3.20371200    0.60308100   -2.23640500
 H                  0.89677900    2.98610000    4.98444000
 H                  3.03842100    3.87691200    4.07864400
 H                  3.99032800    2.89938900    1.99268900
 H                  2.83416600    1.05402900    0.84961700
 H                 -0.26948000    1.15671600    3.84170200
 H                  1.70849200   -1.33720100    3.92397000
 H                  1.94683900   -2.51477300   -0.21571800
 H                  3.65248000   -4.20819400    0.37454300
 H                  4.36595300   -4.49477200    2.74106800
 H                  3.37292200   -3.05265300    4.51206500
 H                 -0.94357600   -0.09377300   -2.59298100
 Cl                -0.30100200   -2.86687400   -1.43487300
 B                 -0.67248400    1.69280600   -0.40804600
 O                 -0.47337300    2.60521400   -1.43912100
 O                 -1.11648100    2.35063200    0.73294600
 C                 -0.56276200    3.95981100   -0.92121800
 C                 -1.34313100    3.76096800    0.43850600
 C                  0.87662200    4.46191100   -0.74353500
 C                 -1.28000800    4.82414100   -1.95843500
 C                 -0.81695000    4.59472700    1.60678900
 C                 -2.85803900    3.96424400    0.31826100
 H                  1.39247100    4.41001400   -1.70866000
 H                  0.90339400    5.50182000   -0.39997600
 H                  1.43327900    3.84642600   -0.03025400
 H                 -1.41086500    5.84905400   -1.59262500
 H                 -0.68104500    4.86931100   -2.87499500
 H                 -2.26194500    4.41970100   -2.21763100
 H                 -0.93618300    5.66474100    1.39980600
 H                 -1.39000400    4.36409000    2.51178700
 H                  0.23596700    4.39590100    1.81589800
 H                 -3.33695200    3.64538500    1.25001900
 H                 -3.10603300    5.01898200    0.15512700
 H                 -3.28549400    3.37718400   -0.49772900
 H                  1.54928200    1.17336200   -1.83499300
 C                  3.68665100   -0.24120900   -1.56370400
 H                  3.48639900   -0.34036200   -0.48824400
 H                  3.83183900    0.83620700   -1.73379400
 C                  5.00764100   -0.96951100   -1.87531500
 H                  5.24847300   -0.85861500   -2.93760700
 H                  4.86683700   -2.04581800   -1.69836100
 C                  6.13364700   -0.48389400   -0.99999300
 H                  5.97212900   -0.65052000    0.06766800
 C                  7.28059300    0.11822000   -1.35789000
 C                  7.68618700    0.43558600   -2.77689100
 H                  8.62741100   -0.07177700   -3.03365700
 H                  6.93716400    0.14584900   -3.51817600
 H                  7.87621300    1.51230100   -2.89296400
 C                  8.29384300    0.53099800   -0.31541400
 H                  9.26187800    0.03757900   -0.48641800
 H                  8.48846300    1.61270700   -0.35734100
 H                  7.96290700    0.28440800    0.69931400
 
102
4D   SCF Done:  E(RM06) =  -3054.62638094 
 C                 -0.87179100   -1.63500400   -1.63564300
 C                 -0.48143500   -1.54422100   -3.12635000
 H                 -0.94129800   -2.36152500   -3.70594000
 H                 -0.78012200   -0.59823700   -3.58767400
 C                 -2.36698600   -1.77025400   -1.42750000
 C                 -2.84553800   -2.80777200   -0.71404900
 H                 -2.17796400   -3.54032600   -0.26445100
 H                 -3.90697800   -2.96507200   -0.54269700
 C                 -3.29154300   -0.75894500   -2.07865900
 H                 -2.97871800   -0.61910800   -3.12212400
 H                 -3.12459400    0.21202700   -1.60095400
 C                 -4.79770200   -1.08827000   -2.06711700
 H                 -5.16690100   -1.11599800   -1.03692200
 H                 -4.94128100   -2.10108200   -2.47534600
 C                 -5.58738800   -0.11449400   -2.90258300
 H                 -5.28046100   -0.07775700   -3.95079400
 C                 -6.58741900    0.70383800   -2.53468900
 C                 -7.15293800    0.80794500   -1.13895800
 H                 -8.22693200    0.57015200   -1.13511000
 H                 -6.66122200    0.14573700   -0.42208300
 H                 -7.06407300    1.83695100   -0.76153100
 C                 -7.24685900    1.61886500   -3.54078400
 H                 -8.32555100    1.41630800   -3.61731500
 H                 -7.15156400    2.67268100   -3.24041200
 H                 -6.81066400    1.51228100   -4.53993800
 Ir                 0.22796200   -0.05786100   -0.60644100
 P                  1.63599800   -1.57192000    0.37106300
 P                  1.74630800    1.60031900    0.35521800
 C                  3.05659000   -2.02576700   -0.72973600
 C                  3.27442700   -1.32503500   -1.92500200
 C                  4.37411900   -1.61711900   -2.73665100
 C                  5.27434200   -2.61380600   -2.35877300
 C                  5.07413100   -3.31340000   -1.16504600
 C                  3.97503500   -3.02285300   -0.35660600
 C                  1.12010100   -3.21132000    1.03640700
 C                  0.94830900   -4.29855600    0.16058900
 C                  0.55529700   -5.54703500    0.64490400
 C                  0.33727500   -5.73277000    2.01208900
 C                  0.51247600   -4.66252200    2.89065400
 C                  0.89455800   -3.40863500    2.40720400
 C                  2.50371100   -0.72072800    1.78458900
 C                  3.04588700    0.62972700    1.29857700
 C                  1.12999100    2.88418600    1.53022200
 C                  1.34830400    2.82386100    2.91511400
 C                  0.86285400    3.83117200    3.75493400
 C                  0.14865100    4.90604800    3.22340300
 C                 -0.08736700    4.96569800    1.84685600
 C                  0.39482200    3.96260700    1.00661000
 C                  2.79929900    2.61483700   -0.78024700
 C                  2.57419200    2.60993300   -2.16374000
 C                  3.40309900    3.34339000   -3.01882100
 C                  4.46365300    4.08709300   -2.50113800
 C                  4.69144200    4.10456400   -1.12137800
 C                  3.86395300    3.37696200   -0.26674800
 H                  3.45497400    1.21001800    2.13113800
 H                  3.86749800    0.46856300    0.59271100
 H                  1.76340400   -0.57970200    2.57633800
 H                  3.31453000   -1.35171700    2.16575200
 H                  0.19949900    4.01776900   -0.06018300
 H                 -0.64841800    5.79488200    1.42409000
 H                 -0.22461600    5.69050500    3.87644900
 H                  1.04894500    3.77358900    4.82444200
 H                  1.89770000    1.99686500    3.35397700
 H                  1.73162200    2.05951900   -2.56919400
 H                  3.21179700    3.33506300   -4.08874500
 H                  5.10750200    4.65673100   -3.16627400
 H                  5.51151800    4.68802100   -0.71075600
 H                  4.04610400    3.40889700    0.80436700
 H                  5.77317400   -4.08897200   -0.86339300
 H                  6.12913500   -2.84492400   -2.98876600
 H                  4.52346700   -1.06440400   -3.66013800
 H                  2.58996400   -0.53678100   -2.22250100
 H                  3.82997700   -3.58153200    0.56335600
 H                  1.13934500   -4.18023100   -0.90155100
 H                  1.01169700   -2.58844900    3.10551600
 H                  0.35118800   -4.79957200    3.95676300
 H                  0.03675700   -6.70638500    2.38995800
 H                  0.42656700   -6.37453800   -0.04754000
 H                  0.60541700   -1.64363500   -3.25397800
 Cl                -0.90066100    1.72781500   -1.91038100
 B                 -0.97586300   -0.01873800    1.01688600
 O                 -0.66399100   -0.44532900    2.30533600
 O                 -2.25810000    0.48740800    0.95615900
 C                 -1.88425300   -0.41958100    3.10871700
 C                 -2.79913500    0.58159100    2.30118800
 C                 -2.43561900   -1.84978100    3.14676300
 C                 -1.52003400    0.03255200    4.52205900
 C                 -4.27956000    0.20466500    2.25008000
 C                 -2.65613300    2.04277400    2.74362400
 H                 -1.68653000   -2.51706800    3.58367000
 H                 -3.34217400   -1.91114700    3.75893300
 H                 -2.66619000   -2.21711800    2.14213600
 H                 -2.41647400    0.11630800    5.14752300
 H                 -0.85791300   -0.70610300    4.98859000
 H                 -1.00593200    0.99680000    4.52273100
 H                 -4.72045200    0.20712300    3.25405700
 H                 -4.82088200    0.93936700    1.64431100
 H                 -4.43269200   -0.78033400    1.80289600
 H                 -3.16797400    2.68386000    2.01846500
 H                 -3.10726800    2.21230200    3.72803300
 H                 -1.60888900    2.35233400    2.78183800
 H                 -0.45637900   -2.57602500   -1.26609400
 
102
TS3D   SCF Done:  E(RM06) =  -3054.60346075 
 C                  0.22940200   -1.34027000   -2.35492700
 C                  0.33767700   -0.73306400   -3.74818300
 H                  0.10695000   -1.46108100   -4.54480000
 H                 -0.33036800    0.12315600   -3.88556100
 C                 -1.08001800   -1.88985700   -1.92820700
 C                 -1.19661300   -2.61319700   -0.76806600
 H                 -0.33206100   -2.98712800   -0.23609800
 H                 -2.16243200   -2.93599200   -0.39626800
 C                 -2.29927400   -1.60492100   -2.79040900
 H                 -2.12708200   -2.11902000   -3.74925800
 H                 -2.33138000   -0.53848800   -3.02546700
 C                 -3.67349100   -2.02946300   -2.23909800
 H                 -3.86610100   -1.50232900   -1.29984900
 H                 -3.65219100   -3.10330800   -2.00035600
 C                 -4.76985600   -1.78714000   -3.24435700
 H                 -4.68232200   -2.38455900   -4.15526900
 C                 -5.80821900   -0.93733700   -3.17011100
 C                 -6.09632200   -0.02228600   -2.00496800
 H                 -7.07981000   -0.24812200   -1.56719900
 H                 -5.34923700   -0.08345600   -1.21012100
 H                 -6.14122500    1.02372600   -2.34012400
 C                 -6.80591000   -0.83716500   -4.30088100
 H                 -7.82354700   -1.07086800   -3.95471900
 H                 -6.84543400    0.18528200   -4.70408000
 H                 -6.56353600   -1.51737400   -5.12473600
 Ir                 0.07962700   -0.08689800   -0.46856100
 P                  1.94817900   -1.14317100    0.37965400
 P                  0.97489900    1.80657700    0.40075900
 C                  3.47052100   -1.17566300   -0.68319900
 C                  3.53836200   -0.40694800   -1.85215300
 C                  4.71402700   -0.35727100   -2.60713300
 C                  5.83786700   -1.07726300   -2.20028100
 C                  5.78435600   -1.84230700   -1.03110300
 C                  4.61159000   -1.89076800   -0.27686300
 C                  1.91300600   -2.86854200    1.03130600
 C                  2.04712900   -3.95063600    0.14189800
 C                  2.01698200   -5.26425600    0.61057700
 C                  1.85853900   -5.51890900    1.97546700
 C                  1.72567800   -4.45265300    2.86620100
 C                  1.74607800   -3.13561300    2.39861000
 C                  2.52562000   -0.08647000    1.79561000
 C                  2.55961800    1.35952400    1.29736000
 C                  0.06178600    2.92686400    1.56113700
 C                  0.30940900    2.91728400    2.94339200
 C                 -0.36129000    3.80211600    3.79227400
 C                 -1.30089500    4.69640700    3.27491000
 C                 -1.57070300    4.69739600    1.90394600
 C                 -0.89436800    3.82272000    1.05218300
 C                  1.59802300    3.03668100   -0.84115100
 C                  1.52079000    2.79602300   -2.21812400
 C                  2.06950900    3.70506900   -3.12747900
 C                  2.70525500    4.86026700   -2.66934100
 C                  2.78834700    5.10779800   -1.29604200
 C                  2.23543300    4.20447600   -0.38725700
 H                  2.75198100    2.06420600    2.11087300
 H                  3.36439500    1.48814100    0.56633200
 H                  1.80653500   -0.19854200    2.61025900
 H                  3.51435900   -0.41146600    2.13713200
 H                 -1.10787700    3.83806900   -0.01128200
 H                 -2.30402200    5.38575300    1.49212300
 H                 -1.81991300    5.38630400    3.93509200
 H                 -0.14523600    3.79098200    4.85754400
 H                  1.02563400    2.22395800    3.37167100
 H                  1.01615900    1.90470900   -2.57275800
 H                  1.99440900    3.50948200   -4.19407300
 H                  3.13157100    5.56666300   -3.37691500
 H                  3.27974800    6.00598500   -0.93105800
 H                  2.29955500    4.41619600    0.67673700
 H                  6.65646900   -2.40336100   -0.70553500
 H                  6.75154200   -1.04335800   -2.78785400
 H                  4.74636800    0.24335900   -3.51233000
 H                  2.66491300    0.15311100   -2.16664700
 H                  4.58835000   -2.49145100    0.62760700
 H                  2.18635900   -3.76929100   -0.91998300
 H                  1.63001600   -2.32364100    3.10685100
 H                  1.60611300   -4.64176400    3.92974600
 H                  1.84073000   -6.54194900    2.34141200
 H                  2.12221700   -6.08720200   -0.09122200
 H                  1.36067900   -0.38542600   -3.93414200
 Cl                -1.60997100    1.42047200   -1.56009700
 B                 -1.02617600   -0.16615300    1.32324800
 O                 -0.56181100   -0.50760100    2.59324200
 O                 -2.40527800   -0.06068100    1.32670800
 C                 -1.69855000   -0.86454600    3.43812900
 C                 -2.91200600   -0.19600100    2.68134200
 C                 -1.77127900   -2.39647200    3.47350700
 C                 -1.43939900   -0.33210200    4.84679100
 C                 -4.18702600   -1.03957200    2.63133900
 C                 -3.25632000    1.21259800    3.17912200
 H                 -0.83896100   -2.79516800    3.88507900
 H                 -2.59557400   -2.74440100    4.10560700
 H                 -1.90037800   -2.81593600    2.47109000
 H                 -2.28753600   -0.54660900    5.50745400
 H                 -0.55517000   -0.82244400    5.27030300
 H                 -1.26230400    0.74613300    4.84980100
 H                 -4.58713900   -1.20895900    3.63798100
 H                 -4.95126600   -0.50938400    2.05223500
 H                 -4.01909400   -2.00928500    2.15599700
 H                 -3.98084400    1.66384200    2.49290200
 H                 -3.70402900    1.18836900    4.17928000
 H                 -2.37527300    1.85776200    3.20753100
 H                  1.03517500   -2.06199000   -2.19672200
 
102
5D   SCF Done:  E(RM06) =  -3054.63355229 
C                 -2.60443700   -2.72683200   -0.26788600
 C                 -3.21081500   -3.91988400   -0.95579200
 H                 -3.85069000   -4.49133200   -0.26588600
 H                 -3.82238900   -3.65578000   -1.82348500
 C                 -2.81958100   -1.41296700   -0.50936700
 C                 -2.16991200   -0.33296600    0.32388400
 H                 -2.26488800   -0.54522600    1.39317400
 H                 -2.65130500    0.63051500    0.13719200
 C                 -3.77562800   -0.93487000   -1.58848100
 H                 -3.88162100   -1.67665900   -2.38928700
 H                 -3.36688500   -0.02957100   -2.04802000
 C                 -5.18459300   -0.61362900   -1.02159600
 H                 -5.08981600    0.13552000   -0.22871800
 H                 -5.57809700   -1.52377500   -0.54358800
 C                 -6.14495600   -0.16676500   -2.09144400
 H                 -6.35834600   -0.92681500   -2.84717900
 C                 -6.74191300    1.02745200   -2.24412400
 C                 -6.56694200    2.20692600   -1.31851600
 H                 -7.53316300    2.51366000   -0.89170100
 H                 -5.88061300    2.01143900   -0.49096700
 H                 -6.18363500    3.07655400   -1.87119000
 C                 -7.67230400    1.28327900   -3.40716600
 H                 -8.67604600    1.56828800   -3.05864500
 H                 -7.31246400    2.11826500   -4.02600800
 H                 -7.77492500    0.40392000   -4.05233800
 Ir                -0.11650200   -0.08330300   -0.23297400
 P                  0.79449500   -1.29481600    1.47350400
 P                  2.18670500    0.11112900   -0.99608100
 C                  0.97244900   -3.10360600    1.10741800
 C                  0.90222100   -3.55638400   -0.21913700
 C                  1.10714400   -4.90407900   -0.52550000
 C                  1.38185400   -5.81845100    0.49288700
 C                  1.45508200   -5.37931600    1.81743600
 C                  1.25321900   -4.03261900    2.12361000
 C                  0.12797300   -1.29974300    3.19306400
 C                 -1.12882300   -1.87847600    3.44644400
 C                 -1.65282100   -1.90618000    4.73895200
 C                 -0.92886900   -1.36205400    5.80289500
 C                  0.32285700   -0.79345400    5.56557700
 C                  0.84755500   -0.75983000    4.27041400
 C                  2.57590900   -0.76814300    1.65440400
 C                  3.25046100   -0.76342100    0.27664500
 C                  2.95494300    1.77419800   -1.22613800
 C                  3.78964700    2.35976300   -0.26257100
 C                  4.34640600    3.62366600   -0.47848700
 C                  4.06657700    4.32462900   -1.65281300
 C                  3.22287500    3.75641900   -2.61122100
 C                  2.67076500    2.49260200   -2.40096700
 C                  2.67177300   -0.74509300   -2.56256000
 C                  1.68932200   -1.22900100   -3.43824800
 C                  2.05329800   -1.90511700   -4.60719700
 C                  3.40015300   -2.10547900   -4.91121000
 C                  4.38744100   -1.62091500   -4.04712200
 C                  4.02647000   -0.94239200   -2.88339000
 H                  4.25215300   -0.32657400    0.33507500
 H                  3.37053400   -1.79039100   -0.08436500
 H                  2.56479000    0.23834100    2.08132800
 H                  3.10151200   -1.44241900    2.33992800
 H                  2.01754600    2.06321400   -3.15406600
 H                  2.99477900    4.29522300   -3.52712500
 H                  4.50116500    5.30670800   -1.81999000
 H                  4.99974000    4.05742600    0.27438600
 H                  4.01191100    1.84146600    0.66439900
 H                  0.64068100   -1.05329400   -3.21884100
 H                  1.28068400   -2.26988100   -5.27901300
 H                  3.68251800   -2.63211500   -5.81917800
 H                  5.43850600   -1.76864000   -4.28181600
 H                  4.80376500   -0.56130900   -2.22606000
 H                  1.66741700   -6.08578800    2.61564400
 H                  1.53749000   -6.86787500    0.25700500
 H                  1.04943600   -5.23508800   -1.55890700
 H                  0.68560200   -2.85526000   -1.01934300
 H                  1.31032100   -3.70885200    3.15849500
 H                 -1.69869700   -2.32276700    2.63722400
 H                  1.82284000   -0.31268900    4.11383600
 H                  0.89712700   -0.37349300    6.38722600
 H                 -1.33651000   -1.38570000    6.81000100
 H                 -2.62585500   -2.35754500    4.91320900
 H                 -2.43250000   -4.61838800   -1.29634100
 Cl                -0.87478200    1.09599800   -2.28125800
 B                 -0.05798700    1.60554500    0.87979900
 O                  0.95462000    2.01459800    1.74329700
 O                 -1.08100800    2.53504700    0.84068700
 C                  0.50991800    3.21757400    2.44440600
 C                 -0.63843400    3.74878900    1.50367400
 C                  0.00823200    2.78199600    3.82599100
 C                  1.70500900    4.15549400    2.60234700
 C                 -1.83582600    4.36558600    2.22613700
 C                 -0.14616000    4.70598600    0.40999900
 H                  0.81793000    2.27825900    4.36304800
 H                 -0.30859500    3.64306100    4.42472400
 H                 -0.83116900    2.08436800    3.75024800
 H                  1.40221200    5.09210800    3.08527700
 H                  2.46397000    3.68396300    3.23752200
 H                  2.16790700    4.39254500    1.64211800
 H                 -1.53863500    5.25805900    2.78948000
 H                 -2.58899500    4.66895900    1.49069900
 H                 -2.30551000    3.65880600    2.91500300
 H                 -0.95823100    4.87316900   -0.30529700
 H                  0.14994800    5.67633600    0.82435500
 H                  0.70126500    4.28813500   -0.14124700
 H                 -1.92438300   -2.98449700    0.54466900
 
102
6D   SCF Done:  E(RM06) =  -3054.63173444  
 C                  3.73550100    1.55706800    0.66250500
 C                  3.16563000    2.91230100    0.99439800
 H                  3.39550700    3.66244600    0.22136800
 H                  2.07837100    2.89204600    1.10835300
 C                  3.20488700    0.62274500   -0.15610400
 C                  1.92493800    0.83114200   -0.92552100
 H                  1.76435200    1.90680500   -1.04851600
 H                  2.05233000    0.41409500   -1.93838700
 C                  3.98825500   -0.66146500   -0.37233300
 H                  3.32391200   -1.52320700   -0.25908100
 H                  4.76700300   -0.74550500    0.39664400
 C                  4.67578500   -0.75348500   -1.75990800
 H                  5.36300900    0.09208600   -1.87783000
 H                  3.90987600   -0.64531300   -2.54149800
 C                  5.37585600   -2.07199800   -1.95463300
 H                  4.70440300   -2.93354600   -1.96037700
 C                  6.68965800   -2.31972600   -2.09095100
 C                  7.77324800   -1.26834300   -2.09425100
 H                  8.33929800   -1.29398800   -3.03700800
 H                  7.39198200   -0.25273800   -1.96067200
 H                  8.50198300   -1.46089900   -1.29339900
 C                  7.19626600   -3.73395000   -2.25804100
 H                  7.74903900   -3.85080900   -3.20210000
 H                  7.89889800   -4.00195200   -1.45505700
 H                  6.38051100   -4.46489300   -2.25086600
 Ir                 0.04171000   -0.10097500   -0.40217600
 P                 -1.11969700    1.86298100   -0.38008000
 P                 -2.15215900   -1.11834400   -0.11889900
 C                 -1.67168900    2.28037800   -2.09937600
 C                 -2.64559600    3.26853700   -2.32649300
 C                 -3.06625100    3.56460800   -3.62295300
 C                 -2.51467000    2.88482700   -4.71348000
 C                 -1.54098100    1.90835800   -4.50153800
 C                 -1.12463200    1.60811300   -3.20138300
 C                 -0.52858000    3.50634300    0.21440200
 C                  0.17561400    4.34739900   -0.66446800
 C                  0.62253900    5.60078200   -0.24339800
 C                  0.36655300    6.03588500    1.05853200
 C                 -0.33575500    5.20903200    1.93784000
 C                 -0.77709000    3.95117700    1.52247400
 C                 -2.72969800    1.56868100    0.50891800
 C                 -3.37955800    0.29619000   -0.04956200
 C                 -2.47680700   -2.18113200    1.35565200
 C                 -3.54220600   -1.98411400    2.24796500
 C                 -3.74962000   -2.86714100    3.31242600
 C                 -2.89833000   -3.95757100    3.49629500
 C                 -1.82971600   -4.15685200    2.61694600
 C                 -1.61418000   -3.27341100    1.55928300
 C                 -2.84630400   -2.14407200   -1.49405000
 C                 -2.17873700   -2.21248000   -2.72497600
 C                 -2.72738500   -2.92973000   -3.79135800
 C                 -3.94791400   -3.58870700   -3.63838200
 C                 -4.61824000   -3.53227400   -2.41303100
 C                 -4.07087300   -2.81749600   -1.34729900
 H                 -4.28039200    0.03480800    0.51284500
 H                 -3.69688000    0.46262500   -1.08472100
 H                 -2.49134500    1.44959900    1.56972700
 H                 -3.39767500    2.43011700    0.40078300
 H                 -0.77148900   -3.42412200    0.89093500
 H                 -1.15735700   -4.99916300    2.75632800
 H                 -3.06384600   -4.64655200    4.32045900
 H                 -4.58031600   -2.70040100    3.99344600
 H                 -4.22365700   -1.14826200    2.12809100
 H                 -1.21720800   -1.72517400   -2.84396100
 H                 -2.19367500   -2.97913600   -4.73683800
 H                 -4.37294400   -4.14994700   -4.46646000
 H                 -5.56587000   -4.04908700   -2.28470500
 H                 -4.59720700   -2.79333900   -0.39710000
 H                 -1.10235600    1.37953400   -5.34337000
 H                 -2.84122700    3.11918000   -5.72313300
 H                 -3.82156700    4.32960400   -3.78264500
 H                 -3.07044800    3.81907700   -1.49141700
 H                 -0.36230000    0.84974900   -3.04719100
 H                  0.36835600    4.03228200   -1.68518200
 H                 -1.30453200    3.31710000    2.22431600
 H                 -0.54182400    5.54125400    2.95202500
 H                  0.71014600    7.01384000    1.38517700
 H                  1.16644400    6.23715500   -0.93635700
 H                  3.59052600    3.29211400    1.93190800
 Cl                 0.99320800   -2.32545100   -0.94432100
 B                  0.33308400   -0.02943800    1.59771300
 O                 -0.05030600    1.00031400    2.44942400
 O                  0.95862000   -1.04500400    2.29075200
 C                  0.20764700    0.60357600    3.82924400
 C                  1.20106000   -0.61852800    3.66003300
 C                  0.78778300    1.80510100    4.57579000
 C                 -1.14231200    0.22182000    4.44852800
 C                  2.68143900   -0.23160600    3.75732300
 C                  0.92687900   -1.80429300    4.58603500
 H                  0.04422300    2.60860000    4.62114000
 H                  1.04780400    1.53469700    5.60584600
 H                  1.67975900    2.19985300    4.08413600
 H                 -1.03565800   -0.05769200    5.50240300
 H                 -1.81894800    1.08266600    4.39884900
 H                 -1.61175100   -0.61005300    3.91696900
 H                  2.95445600    0.06482100    4.77631900
 H                  3.29229400   -1.09697300    3.47921500
 H                  2.93148200    0.58186200    3.07164600
 H                  1.63257700   -2.61118600    4.36024200
 H                  1.06678500   -1.52117100    5.63607500
 H                 -0.08364300   -2.19971300    4.46192900
 H                  4.69398400    1.32557300    1.12980900
 
102
TS4D   SCF Done:  E(RM06) =  -3054.61205948  
 C                 -4.30522000   -1.27389200   -0.18763700
 C                 -4.10990300   -2.75756600   -0.35457500
 H                 -4.43421600   -3.09928400   -1.35053600
 H                 -3.07208900   -3.06938600   -0.21635000
 C                 -3.38999700   -0.28641900   -0.29139900
 C                 -1.95626900   -0.54843400   -0.67232100
 H                 -1.84000000   -1.57604800   -1.00815600
 H                 -1.73203300    0.09479800   -1.54214700
 C                 -3.84209900    1.15298500   -0.13409700
 H                 -3.10214300    1.70908400    0.44866400
 H                 -4.78915900    1.17740800    0.41968900
 C                 -4.05924900    1.87586500   -1.49005400
 H                 -4.78798600    1.31053200   -2.08149200
 H                 -3.11482800    1.85672800   -2.05344600
 C                 -4.48456400    3.30889900   -1.31140400
 H                 -3.74790800    3.93245700   -0.80063100
 C                 -5.63689100    3.89749000   -1.67558700
 C                 -6.77860800    3.20682000   -2.38210000
 H                 -6.98666500    3.68950800   -3.34818700
 H                 -6.59521700    2.14602800   -2.57109500
 H                 -7.70364000    3.28825400   -1.79312500
 C                 -5.87872900    5.36242800   -1.39330000
 H                 -6.06423100    5.92082700   -2.32278700
 H                 -6.77146900    5.50370900   -0.76636900
 H                 -5.02875400    5.82750000   -0.88241900
 Ir                 0.17730100    0.27253700   -0.23424200
 P                  1.18452500   -1.61734900   -1.01746000
 P                  2.30394600    0.87533800    0.43424300
 C                  1.73809200   -1.38164900   -2.77040100
 C                  2.62747200   -2.28472900   -3.37843500
 C                  3.04398800   -2.08968700   -4.69548400
 C                  2.57174800   -0.99525400   -5.42715900
 C                  1.68208500   -0.09684100   -4.83615100
 C                  1.26974800   -0.28879100   -3.51413700
 C                  0.44784800   -3.30586000   -1.09436000
 C                 -0.43016400   -3.62588300   -2.14343800
 C                 -1.00152400   -4.89701900   -2.22997400
 C                 -0.69543900   -5.86946800   -1.27530800
 C                  0.18213000   -5.56286400   -0.23279400
 C                  0.74536500   -4.28867800   -0.13833000
 C                  2.79118800   -1.83332600   -0.09995200
 C                  3.49968000   -0.47637300   -0.05170000
 C                  2.47620400    1.08510000    2.25891200
 C                  3.18426400    0.17283500    3.05677500
 C                  3.29403400    0.37367300    4.43645600
 C                  2.69973200    1.48598400    5.03393600
 C                  1.98605200    2.39534500    4.24700100
 C                  1.86996500    2.19580700    2.87160700
 C                  3.13715400    2.37774800   -0.24269200
 C                  2.67022600    2.95350600   -1.43292800
 C                  3.33967300    4.03755700   -2.00550500
 C                  4.48080000    4.55898900   -1.39242300
 C                  4.95227900    3.99286800   -0.20475000
 C                  4.28481400    2.90923500    0.36848500
 H                  4.37119600   -0.49270900    0.60990500
 H                  3.86121700   -0.20474900   -1.04955100
 H                  2.54829500   -2.17666100    0.91059300
 H                  3.41848500   -2.59345200   -0.57723600
 H                  1.30066800    2.89885500    2.27128800
 H                  1.51615400    3.26198100    4.70429100
 H                  2.78959200    1.64389600    6.10542500
 H                  3.84844000   -0.34069200    5.03947000
 H                  3.65826200   -0.69886300    2.61712400
 H                  1.77577400    2.56069900   -1.90531400
 H                  2.96349000    4.47803700   -2.92507000
 H                  4.99891300    5.40549900   -1.83538000
 H                  5.83852100    4.39624800    0.27814700
 H                  4.65844600    2.48168800    1.29462600
 H                  1.30696300    0.75308400   -5.39999600
 H                  2.89496600   -0.84718100   -6.45412300
 H                  3.73423700   -2.79401100   -5.15228600
 H                  2.99178800   -3.14811000   -2.82759300
 H                  0.57599700    0.41050800   -3.05471000
 H                 -0.66225700   -2.88752500   -2.90556100
 H                  1.41812300   -4.07203700    0.68430700
 H                  0.43072700   -6.31578400    0.51056900
 H                 -1.13419000   -6.86119800   -1.34572700
 H                 -1.67906100   -5.12710200   -3.04782600
 H                 -4.72159400   -3.30999100    0.37118800
 Cl                -0.58986600    2.58945300    0.19745300
 B                 -1.07430800   -0.69769100    1.12785700
 O                 -1.05947800   -2.05805900    1.45720700
 O                 -1.56202300    0.05215700    2.19863700
 C                 -1.26993500   -2.20452800    2.88295400
 C                 -1.93126000   -0.82294800    3.29361900
 C                 -2.14764100   -3.43554700    3.11743700
 C                  0.10573600   -2.44119600    3.52426900
 C                 -3.46325000   -0.86049000    3.36992400
 C                 -1.39060100   -0.21387700    4.59048900
 H                 -1.63450300   -4.32768100    2.74123800
 H                 -2.33854400   -3.58319000    4.18697100
 H                 -3.10742800   -3.35863400    2.60165100
 H                  0.02838400   -2.59473100    4.60634300
 H                  0.55239700   -3.34163900    3.08800200
 H                  0.78403800   -1.60264000    3.34293000
 H                 -3.80749700   -1.46818200    4.21467700
 H                 -3.83513600    0.16005900    3.51397000
 H                 -3.90652700   -1.24952800    2.45072700
 H                 -1.87239700    0.75490400    4.76392900
 H                 -1.61291000   -0.85689100    5.45054700
 H                 -0.31197200   -0.04632500    4.54895700
 H                 -5.33230300   -0.96914000    0.02319200
 
102
6a   SCF Done:  E(RM06) =  -3054.60985189  
 C                  5.58321700    0.07448700    1.85894700
 C                  5.58346500   -1.16724500    2.70707800
 H                  5.77731300   -0.92352400    3.76190600
 H                  4.64133900   -1.72099500    2.65798600
 C                  4.60500900    0.52726400    1.05441600
 C                  3.27883400   -0.18966600    0.84047500
 H                  2.98102000   -0.76233700    1.72471800
 H                  2.49129100    0.55491400    0.66016700
 C                  4.78553000    1.81489300    0.27135200
 H                  4.42211700    1.66641800   -0.75457500
 H                  5.85092900    2.06755200    0.19996200
 C                  4.03540300    3.02316600    0.89271200
 H                  4.46692700    3.23802900    1.87645600
 H                  2.98802800    2.73635700    1.06520500
 C                  4.05566100    4.23289500   -0.00437100
 H                  3.47631100    4.11437700   -0.92272500
 C                  4.69420000    5.40207900    0.17271500
 C                  5.55109500    5.74795300    1.36677700
 H                  5.16156400    6.63865800    1.88090400
 H                  5.61957100    4.94043700    2.10055100
 H                  6.57310500    5.99991700    1.04830400
 C                  4.59094500    6.50227600   -0.85844600
 H                  4.17061100    7.41899900   -0.41912100
 H                  5.58218100    6.77493800   -1.24984200
 H                  3.95932900    6.21247600   -1.70521200
 Ir                -1.04107300    0.50997500    0.17558000
 P                 -1.76454400   -1.01226900    1.64321200
 P                 -2.81924200    0.03117300   -0.98430100
 C                 -2.56131300   -0.35728700    3.18388600
 C                 -3.06052600   -1.21777400    4.17751300
 C                 -3.67736600   -0.69973700    5.31678800
 C                 -3.79999700    0.68427800    5.48100600
 C                 -3.30535100    1.54706400    4.50133600
 C                 -2.69038500    1.02801900    3.35801900
 C                 -0.53143400   -2.21481400    2.31479600
 C                  0.24045400   -1.85944600    3.43511800
 C                  1.23048900   -2.71686100    3.91981500
 C                  1.46347600   -3.94467400    3.29524500
 C                  0.70639700   -4.30526500    2.17815800
 C                 -0.27751100   -3.44486900    1.68584100
 C                 -3.12300500   -2.03580700    0.86704400
 C                 -3.95325100   -1.09953000   -0.01764300
 C                 -2.45087600   -0.82856600   -2.57770800
 C                 -2.78121700   -2.17293500   -2.80932900
 C                 -2.44906300   -2.78586000   -4.02151100
 C                 -1.78525800   -2.06471400   -5.01509300
 C                 -1.44833800   -0.72551600   -4.79137700
 C                 -1.77343900   -0.11335200   -3.58145600
 C                 -3.93754300    1.40931300   -1.49103000
 C                 -3.81833800    2.67038600   -0.88949400
 C                 -4.69946700    3.70059800   -1.22786600
 C                 -5.70873500    3.47886400   -2.16728400
 C                 -5.83486600    2.22392200   -2.77104400
 C                 -4.95326300    1.19439600   -2.43798900
 H                 -4.63053700   -1.64653000   -0.68158800
 H                 -4.56876000   -0.43586600    0.60033100
 H                 -2.65636600   -2.81731900    0.25996300
 H                 -3.73811700   -2.51925200    1.63300100
 H                 -1.49144500    0.92201400   -3.41104600
 H                 -0.92975000   -0.15698700   -5.55899400
 H                 -1.52977100   -2.54186600   -5.95764000
 H                 -2.71320800   -3.82735600   -4.18618600
 H                 -3.29777400   -2.75469100   -2.05230700
 H                 -3.02515000    2.83943800   -0.16777400
 H                 -4.59172100    4.67624200   -0.76093000
 H                 -6.39246200    4.28117400   -2.43246900
 H                 -6.61639100    2.04754600   -3.50566800
 H                 -5.05495500    0.22722900   -2.92320000
 H                 -3.39654600    2.62323700    4.62410100
 H                 -4.27828000    1.08592500    6.37063900
 H                 -4.05981000   -1.37458400    6.07847200
 H                 -2.96019200   -2.29481300    4.06797100
 H                 -2.30584500    1.69060700    2.58554300
 H                  0.06287300   -0.91449800    3.94126600
 H                 -0.84264300   -3.74241900    0.80809200
 H                  0.88028000   -5.25914500    1.68673600
 H                  2.22989400   -4.61503400    3.67502900
 H                  1.81438700   -2.42683700    4.78945000
 H                  6.38529000   -1.85406500    2.39840100
 Cl                -0.08191500    2.29788700   -1.17345400
 B                  3.35458900   -1.14841900   -0.41381300
 O                  3.42981200   -2.51652200   -0.32402800
 O                  3.39101100   -0.69218400   -1.70987600
 C                  3.32333700   -3.05840300   -1.67679800
 C                  3.73272400   -1.82215600   -2.56973800
 C                  4.24598300   -4.27058400   -1.78385400
 C                  1.86355000   -3.49040300   -1.86327100
 C                  5.24118100   -1.73024600   -2.83316300
 C                  2.96309400   -1.68612100   -3.88115600
 H                  3.90025400   -5.05762000   -1.10424000
 H                  4.23757800   -4.67773200   -2.80155600
 H                  5.27680000   -4.02353600   -1.51660800
 H                  1.70413900   -3.95916400   -2.84032500
 H                  1.60800400   -4.22071400   -1.08822900
 H                  1.17620300   -2.64302500   -1.76788500
 H                  5.57994300   -2.51578400   -3.51717900
 H                  5.46463000   -0.76022900   -3.29009500
 H                  5.81742100   -1.80564700   -1.90476800
 H                  3.29302100   -0.78459200   -4.40926400
 H                  3.15376700   -2.54643400   -4.53347400
 H                  1.88567500   -1.60449200   -3.71690600
 H                  6.49931900    0.66654200    1.91382400
 
2E
TS2E   SCF Done:  E(RM06) =  -3054.57113859  
 C                 -2.48500100   -0.98733000   -1.73185100
 C                 -1.05085100   -1.41596200   -1.91262700
 H                 -0.95116600   -2.48458200   -1.68159900
 H                 -0.76316000   -1.29122800   -2.96569100
 C                 -2.88253800    0.00988400   -0.93762000
 C                 -1.85012600    0.79476700   -0.16572100
 H                 -1.85332900    1.83352800   -0.52229700
 H                 -2.14522100    0.84786400    0.89151500
 Ir                 0.14978400    0.00220600   -0.54261100
 P                  1.07242100    1.57881100    0.98401400
 P                  0.02915500   -1.43088400    1.24946700
 C                 -0.09012400    2.80821400    1.73010700
 C                 -0.60023200    3.82269800    0.90038000
 C                 -1.47023200    4.78629100    1.40909400
 C                 -1.84889100    4.75222700    2.75452800
 C                 -1.34847500    3.75060500    3.58660300
 C                 -0.47348000    2.78431100    3.07917200
 C                  2.48449400    2.69059800    0.55549000
 C                  2.80017600    2.99183900   -0.77590200
 C                  3.83657800    3.88328300   -1.07052700
 C                  4.57421900    4.47272300   -0.04225400
 C                  4.26413600    4.17730900    1.28804400
 C                  3.22109300    3.29957800    1.58634500
 C                  1.72339600    0.54278200    2.38138100
 C                  0.76425900   -0.59250500    2.75532900
 C                  0.87652500   -3.07666500    1.17113600
 C                  0.99845500   -3.83378700    2.35108700
 C                  1.57190800   -5.10454700    2.32758200
 C                  2.01798800   -5.65078000    1.12062800
 C                  1.88986700   -4.91534200   -0.05751900
 C                  1.32760300   -3.63442100   -0.03202800
 C                 -1.66180300   -1.95514700    1.80035600
 C                 -2.44619800   -1.15594100    2.64895500
 C                 -3.73092000   -1.55888200    3.02110400
 C                 -4.25937600   -2.75908200    2.54234100
 C                 -3.49473800   -3.55523900    1.68698500
 C                 -2.20826200   -3.15769400    1.31997400
 H                  1.28694800   -1.33911500    3.35991400
 H                 -0.06151700   -0.21446800    3.36184300
 H                  2.65995600    0.13577100    1.99081700
 H                  1.95594500    1.14836700    3.26295700
 H                  1.25476700   -3.07393100   -0.95612400
 H                  2.22880500   -5.33176900   -1.00228400
 H                  2.45822200   -6.64405400    1.10062500
 H                  1.66218200   -5.67039200    3.25090400
 H                  0.62944800   -3.44312400    3.29501300
 H                 -2.07259400   -0.20938100    3.02486100
 H                 -4.31716600   -0.92939500    3.68526600
 H                 -5.25875900   -3.07119800    2.83343700
 H                 -3.89530700   -4.49108300    1.30655300
 H                 -1.62700800   -3.79770900    0.66395600
 H                 -1.63218200    3.71828000    4.63534200
 H                 -2.52752400    5.50318300    3.15014100
 H                 -1.85261900    5.56385200    0.75323800
 H                 -0.31487900    3.86221500   -0.14720100
 H                 -0.09036200    2.02487300    3.75284100
 H                  2.22672200    2.54006500   -1.57813400
 H                  2.98317200    3.10225500    2.62756800
 H                  4.82909700    4.63484100    2.09600700
 H                  5.38174500    5.16240300   -0.27372600
 H                  4.06432900    4.11450200   -2.10791100
 H                  0.40581900   -1.21550100   -1.57776600
 Cl                 0.12614800    1.54584600   -2.52548500
 B                  2.22185200   -0.52376700   -1.06355300
 O                  3.31915300   -0.37220300   -0.22521500
 O                  2.63077700   -1.02726000   -2.29123400
 C                  4.52636700   -0.88211900   -0.86741800
 C                  4.08402300   -1.01354200   -2.37938100
 C                  5.66117300    0.10998000   -0.60899700
 C                  4.86277900   -2.21758800   -0.19352600
 C                  4.46460200    0.19336200   -3.24648600
 C                  4.53271700   -2.29930100   -3.07480800
 H                  5.86202900    0.16396000    0.46700100
 H                  6.58333800   -0.21439800   -1.10517800
 H                  5.41519500    1.11641700   -0.95435300
 H                  5.79070700   -2.64417300   -0.59028400
 H                  5.00018200   -2.05066100    0.88071800
 H                  4.06227800   -2.95119700   -0.31755100
 H                  5.54779300    0.25655300   -3.39871400
 H                  3.98823100    0.09100800   -4.22746500
 H                  4.11958900    1.13214200   -2.80383100
 H                  4.13896800   -2.31841200   -4.09715000
 H                  5.62592900   -2.35255700   -3.13571700
 H                  4.17097400   -3.19230400   -2.55834200
 H                 -3.19436200   -1.56160100   -2.33087300
 C                 -4.32983400    0.43674800   -0.77031400
 H                 -4.41638000    1.49582800   -1.05905700
 H                 -4.57009600    0.41697400    0.30414200
 C                 -5.39533900   -0.37528400   -1.53356700
 H                 -5.30020300   -1.43156400   -1.23970600
 H                 -5.18788400   -0.33168500   -2.60765200
 C                 -6.79404500    0.09150500   -1.22625500
 H                 -7.07745800   -0.00579200   -0.17535100
 C                 -7.71117900    0.61280600   -2.05915900
 C                 -7.51178600    0.83321700   -3.53923500
 H                 -7.66599800    1.89109900   -3.79602500
 H                 -6.51830700    0.54550100   -3.89218700
 H                 -8.25328200    0.26499700   -4.11956500
 C                 -9.07063200    1.03057800   -1.54784900
 H                 -9.25402800    2.09851600   -1.73641600
 H                 -9.87396100    0.48486100   -2.06435100
 H                 -9.17763800    0.85290000   -0.47217500
 
102
3E   SCF Done:  E(RM06) =  -3054.61156069  
 C                  1.96152400   -0.81593700   -3.41136100
 C                  0.75998800   -1.58872400   -3.87706000
 H                  1.06185500   -2.46206600   -4.47690700
 H                  0.13238200   -1.94448400   -3.05616600
 C                  2.37076900   -0.57523400   -2.14538900
 C                  1.68577700   -1.06244400   -0.89744000
 H                  1.35355400   -2.09793800   -1.02819300
 H                  2.39810100   -1.05568900   -0.06662300
 C                  3.68049800    0.17134900   -1.94384700
 H                  3.58219300    0.86240600   -1.09978600
 H                  3.90884300    0.78309100   -2.82563600
 C                  4.87579600   -0.78561000   -1.69212800
 H                  4.97409700   -1.46082300   -2.54901600
 H                  4.64097900   -1.41954300   -0.82344300
 C                  6.15790300   -0.04290600   -1.42455300
 H                  6.14625500    0.55881900   -0.51244100
 C                  7.27794000   -0.00496800   -2.16702100
 C                  7.48265400   -0.75220200   -3.46279600
 H                  8.34418700   -1.43163600   -3.38827900
 H                  6.61484000   -1.34373900   -3.76509000
 H                  7.71313000   -0.05256800   -4.27913300
 C                  8.46398600    0.82724600   -1.73791000
 H                  9.36184600    0.20436600   -1.61210500
 H                  8.71556800    1.57951800   -2.49984600
 H                  8.27903100    1.35070400   -0.79363100
 Ir                -0.07856800    0.10132100   -0.39816100
 P                  0.17104200    0.05507400    1.80785300
 P                 -2.12541000    1.37528400    0.02595100
 C                  1.26101200    1.39911100    2.45268700
 C                  2.62361100    1.38318900    2.11088300
 C                  3.49012700    2.35647000    2.60443200
 C                  3.00884900    3.36576700    3.44413400
 C                  1.65852200    3.38943200    3.79210500
 C                  0.78798400    2.41009400    3.30224900
 C                  0.85575900   -1.40425400    2.71660500
 C                  1.21585700   -2.60335600    2.08940500
 C                  1.74051600   -3.66315400    2.83477200
 C                  1.89908700   -3.54273500    4.21617800
 C                  1.53777700   -2.35223300    4.85212900
 C                  1.02796900   -1.28825400    4.10776400
 C                 -1.49972500    0.30574200    2.58778500
 C                 -2.32080800    1.40079600    1.89369800
 C                 -3.68931300    0.68066700   -0.66626200
 C                 -4.93724200    0.83254300   -0.03976500
 C                 -6.09991400    0.35373900   -0.64627800
 C                 -6.03658100   -0.26515000   -1.89765800
 C                 -4.80351300   -0.40779600   -2.53781600
 C                 -3.63725200    0.05511100   -1.92242800
 C                 -2.29740200    3.17015600   -0.40887500
 C                 -1.50891900    4.12694900    0.25365000
 C                 -1.61778000    5.48131000   -0.06205300
 C                 -2.50002700    5.90418800   -1.05980800
 C                 -3.27084400    4.96099300   -1.74005400
 C                 -3.17176800    3.60477500   -1.41706900
 H                 -3.37408200    1.30389400    2.17238300
 H                 -2.00028800    2.39250600    2.22278800
 H                 -1.98772500   -0.66534700    2.47734700
 H                 -1.39461200    0.51169000    3.65823800
 H                 -2.68251900   -0.07552500   -2.42261600
 H                 -4.74493300   -0.88228800   -3.51363400
 H                 -6.94350600   -0.63091000   -2.37170300
 H                 -7.05636100    0.47319400   -0.14413900
 H                 -5.01723700    1.33761000    0.91788100
 H                 -0.79476100    3.82038100    1.01020800
 H                 -1.00280600    6.20523600    0.46623800
 H                 -2.58069100    6.95938800   -1.30747700
 H                 -3.95741400    5.27574100   -2.52176500
 H                 -3.78726500    2.89088800   -1.95386900
 H                  1.27581500    4.16641000    4.44861700
 H                  3.68451100    4.12696200    3.82496600
 H                  4.54118400    2.32951000    2.32979600
 H                  3.01051400    0.60895100    1.45554400
 H                 -0.25426800    2.44327400    3.60009900
 H                  1.09411800   -2.71569800    1.02059300
 H                  0.77544100   -0.36221100    4.61627400
 H                  1.66052700   -2.24598200    5.92667900
 H                  2.30596900   -4.36839900    4.79388100
 H                  2.02470600   -4.58294500    2.33035600
 H                  0.12948000   -0.97484600   -4.53878900
 Cl                 1.12941300    2.35606800   -1.04113000
 B                 -1.14227300   -1.65409100   -0.28517500
 O                 -1.72601300   -2.24492600    0.83257300
 O                 -1.37264900   -2.44427100   -1.40869400
 C                 -2.48282600   -3.42700000    0.44316200
 C                 -1.92233500   -3.73082200   -1.00252500
 C                 -2.22666600   -4.52224700    1.47939900
 C                 -3.96744400   -3.04457600    0.46727200
 C                 -0.76319900   -4.73635200   -1.01815100
 C                 -2.97410900   -4.15208400   -2.02784300
 H                 -2.61570400   -4.20336600    2.45293100
 H                 -2.74008300   -5.45021600    1.20215100
 H                 -1.16196500   -4.73568900    1.59908800
 H                 -4.60585100   -3.90550100    0.24008400
 H                 -4.22771400   -2.68817100    1.47014700
 H                 -4.19391000   -2.24706400   -0.24417700
 H                 -1.10300000   -5.74667700   -0.76566300
 H                 -0.32921500   -4.76637600   -2.02318300
 H                  0.02952700   -4.45375900   -0.31825700
 H                 -2.49627700   -4.30624200   -3.00179300
 H                 -3.44944300   -5.09546500   -1.73517000
 H                 -3.75130900   -3.39383800   -2.14991700
 H                  2.58272400   -0.41527600   -4.21573000
 
102
TS2F   SCF Done:  E(RM06) =  -3054.56994238  
 C                 -3.09401200    0.40773900   -0.46797200
 C                 -2.11076600   -0.72110600   -0.72664000
 H                 -2.39317500   -1.58843500   -0.11478600
 H                 -2.18511000   -1.03821900   -1.77498900
 C                 -2.68071300    1.61281400   -0.06553000
 C                 -1.23328300    1.95198100    0.12102200
 H                 -0.93901300    2.71183400   -0.61554300
 H                 -1.08161600    2.42079900    1.10317300
 Ir                -0.02762100    0.17297400   -0.27820000
 P                  1.95648200    1.36260400    0.28475600
 P                 -0.09239400   -0.46239300    1.92912100
 C                  1.77709300    3.17086400    0.63138200
 C                  1.45769400    4.01847100   -0.44429100
 C                  1.32676300    5.39326100   -0.25129200
 C                  1.50843500    5.94552300    1.02014700
 C                  1.82540200    5.11380100    2.09431500
 C                  1.96102100    3.73490500    1.90253000
 C                  3.45893000    1.38943900   -0.79055000
 C                  3.36072800    1.22530600   -2.17902200
 C                  4.50067400    1.32088500   -2.98292200
 C                  5.74956500    1.57036500   -2.41051600
 C                  5.85437300    1.73519700   -1.02700500
 C                  4.71676500    1.65382500   -0.22228100
 C                  2.53868300    0.57311100    1.86138500
 C                  1.37293300    0.28852100    2.81378700
 C                 -0.04570300   -2.26134500    2.37035000
 C                  0.20649000   -2.63466100    3.70343300
 C                  0.17322400   -3.97493600    4.08733000
 C                 -0.13218000   -4.96637200    3.15061400
 C                 -0.39783600   -4.60719500    1.82923000
 C                 -0.34930200   -3.26433500    1.44025400
 C                 -1.55319900    0.08554700    2.92935900
 C                 -1.61604000    1.36049100    3.51577500
 C                 -2.74827700    1.76218000    4.22796200
 C                 -3.84014100    0.90246100    4.35930500
 C                 -3.79314300   -0.36435500    3.77371800
 C                 -2.66038000   -0.76957500    3.06634800
 H                  1.69594500   -0.37985400    3.61668100
 H                  1.03259200    1.21258100    3.28634800
 H                  3.00799800   -0.36025100    1.53780200
 H                  3.29786900    1.17857200    2.36596500
 H                 -0.53927200   -3.00983100    0.40458300
 H                 -0.64059200   -5.36890800    1.09319600
 H                 -0.16561800   -6.01000500    3.45141400
 H                  0.37751800   -4.24278700    5.12047600
 H                  0.41341200   -1.88077300    4.45752900
 H                 -0.79114400    2.05812900    3.41995600
 H                 -2.77345700    2.75100100    4.67807000
 H                 -4.72023600    1.21686600    4.91382700
 H                 -4.63647700   -1.04311600    3.86913900
 H                 -2.64078900   -1.76279600    2.62931700
 H                  1.97303600    5.53344100    3.08605100
 H                  1.40489300    7.01683300    1.17044000
 H                  1.08125100    6.03259800   -1.09505100
 H                  1.31055600    3.60252500   -1.43706300
 H                  2.22065700    3.11554800    2.75472700
 H                  2.39307700    1.03053900   -2.62949400
 H                  4.82081500    1.80552600    0.84783400
 H                  6.82110500    1.93305600   -0.57123200
 H                  6.63494600    1.64043900   -3.03703900
 H                  4.40781100    1.19771500   -4.05892500
 H                 -0.70208600   -1.21874800   -0.76345200
 Cl                -0.10987400    0.94317600   -2.67084000
 B                  1.29304300   -1.46237800   -0.91614500
 O                  2.57602500   -1.68397400   -0.43252500
 O                  0.98418000   -2.40495300   -1.88747100
 C                  3.14702600   -2.88546600   -1.03202000
 C                  2.17598400   -3.15897800   -2.24899900
 C                  4.59654600   -2.58536100   -1.41585500
 C                  3.12695300   -3.97699200    0.04450400
 C                  2.67353400   -2.58741600   -3.58286000
 C                  1.77557800   -4.62214500   -2.44099300
 H                  5.17509400   -2.36029900   -0.51280600
 H                  5.05899200   -3.45255800   -1.90171500
 H                  4.67562800   -1.72708400   -2.08643900
 H                  3.58825900   -4.90345100   -0.31505500
 H                  3.69691600   -3.63123900    0.91416300
 H                  2.11128500   -4.20186300    0.37931300
 H                  3.55264100   -3.12730600   -3.95176800
 H                  1.87762900   -2.68195200   -4.32940300
 H                  2.92670400   -1.52673200   -3.49700500
 H                  1.06756000   -4.70100800   -3.27353800
 H                  2.64777400   -5.24037100   -2.68332000
 H                  1.29487100   -5.03537100   -1.55031700
 C                 -4.55425300    0.06599600   -0.70422100
 H                 -5.18506700    0.84890400   -0.26554400
 H                 -4.80705300   -0.86952300   -0.18113500
 C                 -4.93775600   -0.09175900   -2.19893000
 H                 -4.30000000   -0.86720000   -2.64790600
 H                 -4.70444700    0.84115400   -2.72224500
 C                 -6.37980000   -0.48516100   -2.37848000
 H                 -6.63803400   -1.45254600   -1.94039500
 C                 -7.36981000    0.19478400   -2.98212200
 C                 -7.21699100    1.54474500   -3.64019400
 H                 -7.90706700    2.27338400   -3.19091500
 H                 -6.20563200    1.95230500   -3.56732000
 H                 -7.48106700    1.48839800   -4.70618500
 C                 -8.76790900   -0.37460200   -3.05148200
 H                 -9.49397200    0.29738300   -2.57084400
 H                 -9.09829900   -0.48875700   -4.09435500
 H                 -8.83790100   -1.35356900   -2.56493400
 H                 -3.43057700    2.38942200    0.11747700
 
102
3F   SCF Done:  E(RM06) =  -3054.61706073  
 C                 -3.44747400   -0.98048400   -0.95900900
 C                 -3.58609700   -2.35452900   -0.35697100
 H                 -4.07196500   -2.30359900    0.62734800
 H                 -4.22558700   -2.99220700   -0.98545300
 C                 -2.32318000   -0.50969800   -1.56029700
 H                 -2.40316200    0.47875100   -2.00871000
 C                 -0.97931200   -1.13157700   -1.71107500
 H                 -0.96423900   -2.19004800   -1.44401900
 H                 -0.61835800   -1.00802100   -2.73888800
 C                 -4.70445700   -0.13238200   -0.95795700
 H                 -4.45642200    0.89560400   -1.25060100
 H                 -5.11876600   -0.08307600    0.06057100
 C                 -5.82021900   -0.65780000   -1.90224200
 H                 -6.11558800   -1.66753600   -1.60070300
 H                 -5.39110400   -0.74458600   -2.91200100
 C                 -7.00587300    0.26881800   -1.95004100
 H                 -6.77712300    1.26735700   -2.32966000
 C                 -8.27611900    0.03157800   -1.58021000
 C                 -8.78852200   -1.27702800   -1.02887300
 H                 -9.58396600   -1.68263500   -1.67066900
 H                 -8.01398700   -2.04218900   -0.93254200
 H                 -9.23991300   -1.12792100   -0.03746600
 C                 -9.32999000    1.10752300   -1.70378400
 H                -10.15237700    0.78293900   -2.35801300
 H                 -9.78376400    1.33235300   -0.72750900
 H                 -8.92058200    2.03863600   -2.11019200
 Ir                 0.13321200    0.14286500   -0.40918800
 P                  2.25100700   -0.35754400   -0.90376600
 P                  1.04557200    1.75494200    1.16116400
 C                  2.90398800    0.44928100   -2.43406800
 C                  2.37078000    0.07399500   -3.67849100
 C                  2.86111100    0.63016400   -4.85839800
 C                  3.89053600    1.57541200   -4.81554300
 C                  4.42670200    1.95592000   -3.58563300
 C                  3.93916400    1.39535800   -2.40078100
 C                  2.77121800   -2.11010300   -1.18596000
 C                  1.93534800   -2.99686700   -1.88166500
 C                  2.35599500   -4.29905900   -2.16243300
 C                  3.61682700   -4.73520900   -1.74972900
 C                  4.45749000   -3.85869600   -1.06042900
 C                  4.04139400   -2.55457700   -0.78335000
 C                  3.34115300    0.21803200    0.49830100
 C                  2.90752400    1.57379800    1.06916500
 C                  0.53958000    1.53813100    2.92275300
 C                  1.37652600    1.82922700    4.01102300
 C                  0.90141900    1.72373400    5.32034500
 C                 -0.42240100    1.34643400    5.56009900
 C                 -1.26868700    1.06669800    4.48443400
 C                 -0.78778600    1.15311400    3.17567800
 C                  0.82618300    3.58538500    0.94071600
 C                  1.40958300    4.22832400   -0.16560600
 C                  1.25366400    5.60141900   -0.35600700
 C                  0.49556500    6.35662200    0.54253900
 C                 -0.10686900    5.72629100    1.63173300
 C                  0.05718000    4.35250700    1.83032600
 H                  3.36623600    1.72848000    2.05040300
 H                  3.25624300    2.38873800    0.42899900
 H                  3.23946900   -0.56145600    1.25603000
 H                  4.38876600    0.25797800    0.18516600
 H                 -1.45052800    0.92211600    2.34555000
 H                 -2.30090000    0.77605500    4.66091500
 H                 -0.79248100    1.27313000    6.57929200
 H                  1.56447000    1.94594300    6.15235100
 H                  2.40041000    2.15222700    3.84889200
 H                  1.97528800    3.65906200   -0.89477900
 H                  1.71768500    6.07856900   -1.21531500
 H                  0.37174800    7.42568200    0.39036800
 H                 -0.70323200    6.30091200    2.33585100
 H                 -0.41455900    3.88641200    2.68865000
 H                  5.22912100    2.68763500   -3.54084900
 H                  4.27101600    2.01056400   -5.73576500
 H                  2.43710700    0.32701100   -5.81192600
 H                  1.56807900   -0.65507600   -3.72944100
 H                  4.38247200    1.70251700   -1.45998700
 H                  0.95298000   -2.67539900   -2.20438000
 H                  4.71771700   -1.89361700   -0.25230000
 H                  5.44155500   -4.18675700   -0.73595900
 H                  3.94287800   -5.74921500   -1.96527500
 H                  1.69442400   -4.97121500   -2.70248400
 H                 -2.62459200   -2.84948600   -0.22792900
 Cl                -0.32981300    2.06604300   -2.19065300
 B                  0.20959300   -1.36317500    0.99624900
 O                  1.34605700   -1.80572600    1.67305400
 O                 -0.89360400   -2.10464700    1.40343400
 C                  0.98984600   -2.80524300    2.66666900
 C                 -0.46058000   -3.23479800    2.21206600
 C                  2.03903500   -3.91748200    2.62667600
 C                  1.03469700   -2.12070300    4.03784900
 C                 -0.47517800   -4.47181300    1.30320700
 C                 -1.46485000   -3.42444800    3.34944900
 H                  3.01360500   -3.51171600    2.92119500
 H                  1.78596700   -4.71917000    3.33024600
 H                  2.14395300   -4.35060400    1.62939800
 H                  0.83476700   -2.83250200    4.84651700
 H                  2.03475800   -1.70243900    4.19545600
 H                  0.31281400   -1.30420700    4.10800000
 H                 -0.18272000   -5.37560700    1.84904400
 H                 -1.48855100   -4.62481400    0.91771500
 H                  0.19781200   -4.35173300    0.44850200
 H                 -2.44439100   -3.68684100    2.93475500
 H                 -1.15536600   -4.23774600    4.01620900
 H                 -1.58341000   -2.51438900    3.94297100
 
102
TS3H   SCF Done:  E(RM06) =  -3054.58550349  
 Ir                 0.05712200    0.17563400   -0.17874300
 P                  1.54881300    1.70818800    0.67884000
 P                 -0.13890000   -0.59081800    1.99600900
 C                  0.97254100    3.44313800    0.97609200
 C                 -0.38550700    3.75963700    0.82661300
 C                 -0.84939000    5.04778100    1.10912100
 C                  0.04061200    6.03352200    1.53880400
 C                  1.39756200    5.72931900    1.68443600
 C                  1.86136700    4.44369300    1.40344800
 C                  3.16093500    1.93825500   -0.18623000
 C                  3.17379800    2.22360000   -1.56198500
 C                  4.38146200    2.44383100   -2.22612400
 C                  5.59216900    2.37520900   -1.53093400
 C                  5.58932200    2.08760400   -0.16515200
 C                  4.38220200    1.87201600    0.50585800
 C                  1.99913400    1.13636100    2.39252300
 C                  0.71268100    0.68001700    3.08303600
 C                  0.33132300   -2.15691000    2.87679100
 C                 -0.07475700   -2.31631000    4.21661300
 C                  0.30947800   -3.44099800    4.94447500
 C                  1.10767300   -4.42343700    4.34833700
 C                  1.51528400   -4.27075700    3.02400900
 C                  1.13126800   -3.14280700    2.28828400
 C                 -1.94062400   -0.43802400    2.39523000
 C                 -2.76440700   -1.57538500    2.44798500
 C                 -4.14092700   -1.44806800    2.64558300
 C                 -4.71717500   -0.18397000    2.79221400
 C                 -3.90933500    0.95378500    2.73261700
 C                 -2.53337700    0.82914900    2.52902400
 H                  0.92161400    0.24692500    4.06546500
 H                  0.03984500    1.53077500    3.23163900
 H                  2.69974200    0.29894100    2.29674700
 H                  2.48959900    1.93317500    2.96143000
 H                  1.44209200   -3.03056100    1.25562600
 H                  2.13400900   -5.03077300    2.55349700
 H                  1.40628800   -5.30076500    4.91626600
 H                 -0.01476500   -3.55088100    5.97602900
 H                 -0.69722700   -1.56435900    4.69374000
 H                 -2.33355100   -2.56606200    2.34239900
 H                 -4.76093100   -2.33960700    2.68858400
 H                 -5.78764700   -0.08601500    2.95094900
 H                 -4.34794900    1.94191800    2.84314200
 H                 -1.92863800    1.72879600    2.47322400
 H                  2.09618300    6.49450800    2.01274800
 H                 -0.31829000    7.03664200    1.75380500
 H                 -1.90382200    5.27972600    0.98404500
 H                 -1.07503900    3.00153700    0.46964600
 H                  2.92023200    4.22476100    1.51126700
 H                  2.23730300    2.26145200   -2.10931200
 H                  4.40675600    1.65778300    1.56911300
 H                  6.52537700    2.03135700    0.38435200
 H                  6.53142700    2.54364500   -2.05123300
 H                  4.37453300    2.66527100   -3.29010700
 H                 -0.60101100   -3.69099400   -1.55765000
 C                 -1.94333200   -1.35892800   -2.45758800
 C                 -1.41831900   -1.27852000   -3.68601600
 H                 -2.06144000   -1.18526200   -4.56084100
 H                 -0.34953000   -1.25294900   -3.84782700
 C                 -1.16312500   -1.58800000   -1.16849300
 H                 -1.79718500   -1.16237900   -0.37462500
 C                 -1.17198100   -3.10205100   -0.83417100
 H                 -2.20391200   -3.48187700   -0.84664500
 H                 -0.75546000   -3.30400200    0.15577400
 C                 -3.45933500   -1.30447200   -2.29149000
 H                 -3.79097200   -2.08291500   -1.58899000
 H                 -3.94026100   -1.52578200   -3.25268900
 C                 -3.99634200    0.06135400   -1.78913100
 H                 -3.71597300    0.83705500   -2.50794400
 H                 -3.49338200    0.31518100   -0.84498400
 C                 -5.48290000    0.03190200   -1.54972200
 H                 -5.79407700   -0.64476400   -0.75006800
 C                 -6.45236800    0.70515800   -2.19299200
 C                 -6.22519100    1.67772400   -3.32495500
 H                 -6.60927500    2.67440000   -3.06315500
 H                 -5.17318600    1.78585600   -3.60022800
 H                 -6.77721000    1.36195400   -4.22191100
 C                 -7.90282900    0.53031600   -1.80642300
 H                 -8.34906500    1.48684100   -1.49678300
 H                 -8.50018400    0.17425700   -2.65854700
 H                 -8.02617500   -0.18300700   -0.98420000
 Cl                -0.30525900    1.66801500   -2.10487700
 B                  0.91571200   -1.38869600   -1.24237500
 O                  1.57983000   -2.49379000   -0.68301800
 O                  1.44949400   -1.13912100   -2.51484300
 C                  2.76905100   -2.78520200   -1.45686400
 C                  2.41447000   -2.16408100   -2.86034100
 C                  3.94883800   -2.09124700   -0.76062700
 C                  2.99358600   -4.29788800   -1.45612500
 C                  3.58599500   -1.49890000   -3.58498800
 C                  1.73855700   -3.16074300   -3.81433100
 H                  4.01992000   -2.45450600    0.27082700
 H                  4.89954700   -2.30712300   -1.26052200
 H                  3.81146500   -1.00663400   -0.72804600
 H                  3.84664800   -4.56654100   -2.09020100
 H                  3.21539100   -4.64142600   -0.43911400
 H                  2.11385000   -4.84078300   -1.81079400
 H                  4.36856200   -2.23023000   -3.81992300
 H                  3.23512800   -1.06895400   -4.52993800
 H                  4.02641200   -0.69299100   -2.99364200
 H                  1.39848300   -2.63098500   -4.71022200
 H                  2.43777400   -3.94193800   -4.13299400
 H                  0.86858400   -3.64154700   -3.35749300
 
102
TS3G   SCF Done:  E(RM06) =   -3054.58153729  
 C                  1.43151000   -1.70424900   -1.63367700
 C                  1.07348900   -1.96951100   -3.10286400
 H                  1.97328900   -2.19783200   -3.68823800
 H                  0.38662300   -2.80904000   -3.21205400
 C                  2.10888900   -2.88372900   -0.98193800
 H                  2.39088000   -2.72875600    0.05788100
 C                  2.43461200   -4.05340000   -1.55108800
 H                  2.20345400   -4.29334400   -2.58533800
 H                  2.95689200   -4.82159500   -0.98357400
 C                  2.47080000   -0.52236200   -1.56874700
 H                  2.76446400   -0.35080000   -0.52643700
 H                  2.01846800    0.40921200   -1.93232600
 C                  3.77786300   -0.72973000   -2.38557200
 H                  3.55352500   -0.74163000   -3.45504800
 H                  4.19614100   -1.71498600   -2.13862700
 C                  4.79631000    0.33158900   -2.06353900
 H                  5.20427400    0.27430300   -1.05124200
 C                  5.24473800    1.33002700   -2.84518300
 C                  4.80060300    1.58124600   -4.26613500
 H                  5.65420200    1.51854000   -4.95673600
 H                  4.03584300    0.88174900   -4.61293300
 H                  4.39579200    2.59807500   -4.36952400
 C                  6.27953400    2.30660200   -2.33631600
 H                  7.18349200    2.28744900   -2.96271200
 H                  5.90287100    3.33923700   -2.37228300
 H                  6.57753700    2.08933300   -1.30481000
 Ir                -0.11880800    0.24680600   -0.44031400
 P                  0.58203100    0.15223300    1.74714200
 P                 -1.91700700    1.33330500    0.39388000
 C                  1.53695800    1.68153400    2.18517500
 C                  1.97945600    2.54827800    1.17630500
 C                  2.69500300    3.70660500    1.49407700
 C                  2.97044400    4.01310400    2.82748000
 C                  2.53542400    3.15465900    3.84248100
 C                  1.82880000    1.99454000    3.52435800
 C                  1.62457100   -1.14049200    2.55117700
 C                  3.01504400   -1.12373600    2.34999800
 C                  3.83356500   -2.07933000    2.95519900
 C                  3.27553600   -3.05874200    3.77993300
 C                  1.89566700   -3.07694000    3.99463600
 C                  1.07464700   -2.12867000    3.38073500
 C                 -0.93332100    0.29891200    2.81578900
 C                 -1.78064000    1.44561200    2.25758800
 C                 -3.56066000    0.57683800    0.02894400
 C                 -4.36501700    0.01273700    1.03088900
 C                 -5.62385100   -0.51070300    0.71924700
 C                 -6.09207900   -0.47680100   -0.59470000
 C                 -5.29351800    0.07688400   -1.60005900
 C                 -4.03670100    0.59749200   -1.29385300
 C                 -2.18502000    3.10326200   -0.07041200
 C                 -1.16301700    3.84314400   -0.68077600
 C                 -1.34078100    5.20097000   -0.95714500
 C                 -2.54108400    5.83269800   -0.62639900
 C                 -3.56567200    5.10266900   -0.01754500
 C                 -3.39098000    3.74565000    0.25753000
 H                 -2.76913400    1.49121800    2.72326500
 H                 -1.29040800    2.40442700    2.45737600
 H                 -1.47355600   -0.65058900    2.75860000
 H                 -0.66434000    0.48089500    3.86146000
 H                 -3.41980300    1.01550300   -2.08301400
 H                 -5.64854300    0.10345800   -2.62676200
 H                 -7.07195700   -0.88032700   -0.83570700
 H                 -6.23544400   -0.94080100    1.50799900
 H                 -4.02637400   -0.02298200    2.06072700
 H                 -0.23562200    3.35183400   -0.95317700
 H                 -0.54284700    5.76071400   -1.43792400
 H                 -2.68055800    6.88808000   -0.84542300
 H                 -4.50368900    5.58776200    0.23960000
 H                 -4.19868500    3.18886400    0.72422900
 H                  2.75034200    3.38686900    4.88227500
 H                  3.52380300    4.91455900    3.07719900
 H                  3.03439200    4.36558600    0.69932200
 H                  1.76166300    2.31005400    0.13871300
 H                  1.51107700    1.32925100    4.32314400
 H                  3.46841100   -0.35551900    1.73054300
 H                  0.00536700   -2.16686600    3.55493900
 H                  1.45391600   -3.83071200    4.64119400
 H                  3.91227000   -3.79947500    4.25626900
 H                  4.90681100   -2.05173600    2.78681200
 H                  0.59513100   -1.09307600   -3.54559800
 Cl                -0.73689300    0.96071500   -2.72236900
 B                 -0.27071500   -1.89475400   -0.68627800
 O                 -0.20809000   -2.72160500    0.45931700
 O                 -1.28794400   -2.37038900   -1.53215200
 C                 -1.29474500   -3.67032600    0.45802600
 C                 -1.83047300   -3.61250300   -1.03458600
 C                 -0.74117300   -5.03234200    0.89086700
 C                 -2.32593500   -3.20578300    1.49725900
 C                 -1.30379200   -4.74845700   -1.92584600
 C                 -3.35511100   -3.55807800   -1.16944800
 H                 -0.35274100   -4.95960000    1.91296500
 H                 -1.52522400   -5.79888500    0.88383400
 H                  0.07692300   -5.36415000    0.24747400
 H                 -3.17315700   -3.89749500    1.56726900
 H                 -1.84764000   -3.16342300    2.48202400
 H                 -2.71218400   -2.21132300    1.26075400
 H                 -1.71785500   -5.71846200   -1.62707200
 H                 -1.60715600   -4.55845900   -2.96149900
 H                 -0.21324600   -4.81502300   -1.89839700
 H                 -3.62194200   -3.46351000   -2.22813100
 H                 -3.81844600   -4.47627200   -0.78873200
 H                 -3.78472500   -2.70485100   -0.64054000
 
102
7a   SCF Done:  E(RM06) =   -3054.60740593  
 C                 -4.54208800    0.09183400   -1.53167900
 C                 -4.32658500    0.45305500   -3.01277300
 H                 -4.72235500   -0.31926800   -3.68263400
 H                 -4.81464700    1.39864600   -3.27027000
 C                 -6.00292700   -0.14855200   -1.19241400
 H                 -6.17283700   -0.53380500   -0.18476900
 C                 -7.07083900    0.08640200   -1.96327600
 H                 -6.99193700    0.47522400   -2.97548300
 H                 -8.07782700   -0.10421800   -1.59802700
 C                 -3.70559200   -1.16278700   -1.12489500
 H                 -3.86197900   -1.35918200   -0.05640400
 H                 -2.63733000   -0.93059600   -1.23998700
 C                 -4.02024500   -2.44719800   -1.92446600
 H                 -3.74725100   -2.30597300   -2.97454300
 H                 -5.10889400   -2.60824100   -1.90665000
 C                 -3.34289600   -3.66321300   -1.34803700
 H                 -3.69341000   -3.94002200   -0.35079800
 C                 -2.38220600   -4.43217700   -1.89150500
 C                 -1.76912700   -4.21660100   -3.25424500
 H                 -1.95443900   -5.08378700   -3.90507600
 H                 -2.14734000   -3.32723200   -3.76468200
 H                 -0.67677500   -4.11980000   -3.17514600
 C                 -1.83364700   -5.62811500   -1.14662800
 H                 -1.97664600   -6.55285800   -1.72511500
 H                 -0.75053900   -5.53238600   -0.98206700
 H                 -2.31499700   -5.76183000   -0.17153300
 Ir                 0.98507000   -0.05658500   -0.49697000
 P                  1.17446500   -1.25323700    1.38557000
 P                  2.80225900    0.97477700    0.12716000
 C                  1.88515700   -2.95689200    1.19807200
 C                  2.23051200   -3.42461300   -0.07781900
 C                  2.80042800   -4.69127800   -0.24058400
 C                  3.03598000   -5.49936600    0.87332700
 C                  2.69377500   -5.04259700    2.15062000
 C                  2.11768600   -3.78194500    2.31173400
 C                 -0.30823100   -1.57888900    2.44087400
 C                 -1.21437800   -2.57676800    2.04101000
 C                 -2.35505800   -2.84908300    2.79754500
 C                 -2.61110400   -2.12769400    3.96679300
 C                 -1.72253000   -1.12896200    4.36930700
 C                 -0.58066400   -0.85265500    3.61127300
 C                  2.41087600   -0.41502300    2.50909900
 C                  3.53580100    0.13682600    1.62760900
 C                  2.53968100    2.74606600    0.58143600
 C                  2.65239700    3.21368000    1.89963500
 C                  2.41390700    4.55905600    2.19782400
 C                  2.06189500    5.45221800    1.18487800
 C                  1.94283600    4.99410800   -0.13114700
 C                  2.17442000    3.65214500   -0.43061100
 C                  4.21858600    1.03628400   -1.05503500
 C                  4.31966900    0.06970600   -2.06680100
 C                  5.41518100    0.06459500   -2.93268100
 C                  6.42071100    1.02475800   -2.79668000
 C                  6.32921000    1.98957100   -1.78998000
 C                  5.23415200    1.99735400   -0.92354300
 H                  4.20205500    0.81140200    2.17580900
 H                  4.15041800   -0.68155600    1.23491700
 H                  1.90164200    0.40592700    3.02291700
 H                  2.79353600   -1.10938200    3.26411200
 H                  2.06157600    3.30297000   -1.45283600
 H                  1.66697800    5.68155300   -0.92660300
 H                  1.88004400    6.49836000    1.41711200
 H                  2.50730400    4.90581900    3.22375600
 H                  2.92634500    2.53956700    2.70479800
 H                  3.53048100   -0.66840000   -2.17565500
 H                  5.47809300   -0.68526600   -3.71698200
 H                  7.27086700    1.02420700   -3.47397900
 H                  7.10731400    2.74081200   -1.68142300
 H                  5.17104700    2.75908900   -0.15173900
 H                  2.87431500   -5.66926400    3.02034700
 H                  3.48384000   -6.48205800    0.74963500
 H                  3.06346500   -5.04112300   -1.23563400
 H                  2.05261800   -2.78053300   -0.93650300
 H                  1.84579400   -3.44313200    3.30851900
 H                 -1.02572500   -3.15349100    1.13952400
 H                  0.09361100   -0.07211400    3.94861300
 H                 -1.91163900   -0.56401400    5.27849700
 H                 -3.49610400   -2.34421300    4.55943900
 H                 -3.03978800   -3.63008000    2.47742700
 H                 -3.25771700    0.57132100   -3.22655400
 Cl                 0.70164700    1.09835700   -2.63386700
 B                 -4.11869100    1.31561200   -0.60074500
 O                 -4.06755000    1.23362100    0.76923700
 O                 -3.81712600    2.56560700   -1.07710800
 C                 -3.50771800    2.48727900    1.27199300
 C                 -3.75642500    3.47540800    0.06526300
 C                 -4.23096200    2.84993700    2.56801900
 C                 -2.02435700    2.22698200    1.55599900
 C                 -5.11475000    4.18554300    0.12482800
 C                 -2.64300700    4.48960200   -0.18242000
 H                 -4.02355800    2.08905200    3.32879800
 H                 -3.87935900    3.81422400    2.95297000
 H                 -5.31430500    2.90403000    2.43100700
 H                 -1.53657500    3.10963400    1.98371100
 H                 -1.93812600    1.40686400    2.27629600
 H                 -1.47745600    1.93493900    0.65226700
 H                 -5.14507300    4.93076200    0.92694600
 H                 -5.29041000    4.69967900   -0.82638600
 H                 -5.93389900    3.47507600    0.27971800
 H                 -2.88668800    5.09411200   -1.06334500
 H                 -2.53966900    5.16743400    0.67299100
 H                 -1.67961000    4.00514000   -0.36066300
  
102
4a-Ir   SCF Done:  E(RM06) =   -3054.60401638  
 Ir                 1.26545700    0.18353300   -0.43889100
 P                  3.25568800   -0.53773200    0.09166300
 P                  1.12482300    0.85908900    1.68354600
 C                  4.65348800    0.34220500   -0.74927700
 C                  4.42139100    1.58677600   -1.35331100
 C                  5.46877400    2.29166900   -1.95185600
 C                  6.75949800    1.75923300   -1.95415000
 C                  6.99977700    0.51768300   -1.35810900
 C                  5.95424800   -0.18860400   -0.76126200
 C                  3.62191000   -2.32385300   -0.20947300
 C                  3.18472800   -2.91361600   -1.40745900
 C                  3.46023500   -4.25419900   -1.67908400
 C                  4.17006300   -5.02802400   -0.75685800
 C                  4.60692400   -4.45237900    0.43734800
 C                  4.33675500   -3.10862700    0.71122600
 C                  3.60242200   -0.28922300    1.91835300
 C                  2.84418900    0.94874000    2.40644300
 C                  0.21525200   -0.22695000    2.87087600
 C                  0.20928300    0.02099100    4.25478800
 C                 -0.46317800   -0.83909800    5.12403900
 C                 -1.13767800   -1.95690300    4.62244900
 C                 -1.13547800   -2.21283800    3.24977300
 C                 -0.46114700   -1.35256200    2.37846800
 C                  0.40131200    2.53916400    1.93272800
 C                 -0.83819900    2.74550300    2.55792000
 C                 -1.36774700    4.03408600    2.67625800
 C                 -0.66740800    5.13142500    2.17147600
 C                  0.56396800    4.93536100    1.53817400
 C                  1.09001500    3.64969100    1.41215400
 H                  2.82213700    1.00109700    3.49985000
 H                  3.31302700    1.86468900    2.03172800
 H                  3.23988400   -1.17815300    2.44571000
 H                  4.67911100   -0.20133600    2.09637100
 H                 -0.44145600   -1.55035300    1.30915400
 H                 -1.65111900   -3.08493200    2.85629300
 H                 -1.65905500   -2.62671400    5.30128400
 H                 -0.46042000   -0.63775600    6.19211100
 H                  0.72355900    0.88982500    4.65749500
 H                 -1.39365200    1.90461700    2.96034300
 H                 -2.32705700    4.17687300    3.16677700
 H                 -1.07788100    6.13298800    2.26795800
 H                  1.11411300    5.78354700    1.13938000
 H                  2.03943600    3.51143600    0.90232100
 H                  8.00111500    0.09487500   -1.36315100
 H                  7.57440000    2.30476100   -2.42285200
 H                  5.27302700    3.25287700   -2.42002800
 H                  3.41117600    1.98787000   -1.35868000
 H                  6.15524500   -1.15798900   -0.31391300
 H                  2.61868400   -2.32237200   -2.12156600
 H                  4.69217700   -2.68494200    1.64506100
 H                  5.15877200   -5.04651900    1.16115000
 H                  4.37893100   -6.07374600   -0.96684200
 H                  3.11410700   -4.69511900   -2.61023900
 H                 -6.17687400   -0.68371900    2.19406600
 C                 -5.32751500    1.01921000    0.06253600
 C                 -6.56764000    0.77129700   -0.38357000
 H                 -7.12756100    1.51600300   -0.94620600
 H                 -7.06840500   -0.17708100   -0.20226800
 C                 -4.54307500   -0.00350300    0.89525800
 H                 -3.53412300    0.39962600    1.05365600
 C                 -5.18755800   -0.22247100    2.28216200
 H                 -5.30692000    0.72665100    2.82053100
 H                 -4.56643500   -0.88175000    2.90180200
 C                 -4.63712000    2.33298900   -0.23747800
 H                 -4.20027500    2.73515400    0.68877500
 H                 -5.36843400    3.06889100   -0.59391200
 C                 -3.51071400    2.20120500   -1.29570700
 H                 -3.95099300    1.85336000   -2.23584100
 H                 -2.81465100    1.41434600   -0.97235500
 C                 -2.74890000    3.48731800   -1.47729100
 H                 -2.21578700    3.82168900   -0.58456100
 C                 -2.66208000    4.26611400   -2.56954800
 C                 -3.33399100    3.98367600   -3.89140200
 H                 -2.58758100    3.89438600   -4.69356000
 H                 -3.93230800    3.06913400   -3.88879900
 H                 -3.99263200    4.81732200   -4.17493900
 C                 -1.84446700    5.53697200   -2.54731500
 H                 -1.05294200    5.51091400   -3.31015400
 H                 -2.46763900    6.41323000   -2.77918400
 H                 -1.37145400    5.70296700   -1.57343800
 Cl                 0.95382100   -0.31865900   -2.80424800
 B                 -4.39039700   -1.34286000    0.06869500
 O                 -5.32637700   -2.34806600    0.06322800
 O                 -3.31708900   -1.60184300   -0.74866200
 C                 -4.77607600   -3.46723800   -0.69994200
 C                 -3.65336300   -2.76843900   -1.56355100
 C                 -4.22862500   -4.46617700    0.32608300
 C                 -5.90660100   -4.10693000   -1.50179100
 C                 -2.38849300   -3.59570800   -1.77545800
 C                 -4.16138500   -2.22857100   -2.90601200
 H                 -5.03487200   -4.75411900    1.00918800
 H                 -3.84921400   -5.37331800   -0.15598700
 H                 -3.42139000   -4.02680500    0.92152700
 H                 -5.52527000   -4.91878600   -2.13154800
 H                 -6.64916400   -4.53263400   -0.81765300
 H                 -6.41406100   -3.38020900   -2.14111100
 H                 -2.61179700   -4.50871600   -2.33944500
 H                 -1.65990900   -3.01356200   -2.34991200
 H                 -1.92127200   -3.87802800   -0.82847600
 H                 -3.38119600   -1.60684400   -3.35762300
 H                 -4.39791200   -3.03942500   -3.60301700
 H                 -5.05503200   -1.60823700   -2.77820200
 
102
TS2I   SCF Done:  E(RM06) =   -3054.59662175  
 Ir                 0.15738500    0.03886300   -0.44282800
 P                  2.08921100   -1.32834800    0.08492700
 P                 -1.05518900   -1.81728700    0.20711500
 C                  3.16900300   -0.91375300    1.53102500
 C                  2.55236500   -0.57963500    2.74946100
 C                  3.31846900   -0.31194200    3.88405300
 C                  4.71428000   -0.35708900    3.81672100
 C                  5.33636400   -0.67699100    2.60913100
 C                  4.57008600   -0.95789200    1.47349000
 C                  3.29608700   -1.71219600   -1.26013500
 C                  3.77457100   -0.64169800   -2.03486300
 C                  4.71961500   -0.85784200   -3.03859700
 C                  5.19096100   -2.14745200   -3.29740100
 C                  4.71505500   -3.21869600   -2.54038200
 C                  3.77806900   -3.00320500   -1.52560300
 C                  1.40423400   -2.98088500    0.64938200
 C                  0.06411800   -3.28169200   -0.02625000
 C                 -2.60017200   -2.28766500   -0.68756800
 C                 -3.83444200   -2.37518000   -0.02272500
 C                 -4.98481200   -2.76616900   -0.71329700
 C                 -4.91851100   -3.07324500   -2.07333000
 C                 -3.69529700   -2.98314700   -2.74267800
 C                 -2.54369100   -2.59046100   -2.05933800
 C                 -1.54610300   -1.86787300    1.98730000
 C                 -1.87768700   -0.67951100    2.65844700
 C                 -2.28719200   -0.70905400    3.99368000
 C                 -2.36383200   -1.92277400    4.68000000
 C                 -2.04058800   -3.11091400    4.02092300
 C                 -1.64152100   -3.08553500    2.68297700
 H                  0.18564800   -3.40118500   -1.10816800
 H                 -0.38457900   -4.20226700    0.35977800
 H                  2.12060800   -3.79098200    0.49154100
 H                  1.26756100   -2.89548500    1.73276700
 H                 -1.60546700   -2.49452700   -2.59551000
 H                 -3.63458000   -3.21574600   -3.80266300
 H                 -5.81353100   -3.37854500   -2.60899000
 H                 -5.93088600   -2.83206400   -0.18234100
 H                 -3.90588400   -2.14493600    1.03468700
 H                 -1.81845000    0.27099900    2.13810100
 H                 -2.54150300    0.22027300    4.49646600
 H                 -2.67526000   -1.94345000    5.72096400
 H                 -2.09939700   -4.06092400    4.54531700
 H                 -1.41096800   -4.02417900    2.18953300
 H                  6.42088100   -0.71435100    2.54598700
 H                  5.31087300   -0.14246600    4.69945900
 H                  2.82425900   -0.06035300    4.81887200
 H                  1.46905200   -0.52391100    2.81243600
 H                  5.07112200   -1.21342200    0.54571200
 H                  3.39886800    0.36080800   -1.85835100
 H                  3.43625400   -3.85786600   -0.95226000
 H                  5.07111000   -4.22719000   -2.73444300
 H                  5.92010600   -2.31626000   -4.08562800
 H                  5.07858100   -0.01719700   -3.62689600
 H                  0.05472400    0.55707600    1.04136400
 C                 -2.37787700    1.98197900   -0.15810100
 C                 -2.07350300    2.82686800    0.84350600
 H                 -2.83723100    3.26669000    1.47780900
 H                 -1.04630300    3.10290600    1.06796900
 C                 -1.36506600    1.37503700   -1.07657900
 H                 -1.82958800    0.95176300   -1.96682600
 C                 -0.09468400    2.10392000   -1.39519200
 H                 -0.17050700    3.15838100   -1.10030100
 H                  0.20269600    2.01418100   -2.43803000
 C                 -3.80842100    1.58729500   -0.48936700
 H                 -3.85834700    0.49074500   -0.54937700
 H                 -4.03177200    1.93414500   -1.50995700
 C                 -4.91112800    2.08992600    0.45907500
 H                 -4.89763400    3.18399400    0.49451500
 H                 -4.68026000    1.74327000    1.47806400
 C                 -6.26976900    1.57403200    0.06174800
 H                 -6.35061800    0.48466300    0.05651200
 C                 -7.36382600    2.26995700   -0.29140700
 C                 -7.45139000    3.77568900   -0.35318000
 H                 -8.22697900    4.14744800    0.33204500
 H                 -6.51366400    4.27703400   -0.10063900
 H                 -7.74791400    4.10387000   -1.35969300
 C                 -8.64371100    1.55876100   -0.66510000
 H                 -9.47136600    1.85850300   -0.00560800
 H                 -8.95608400    1.81688000   -1.68751100
 H                 -8.54084200    0.46977500   -0.60680800
 Cl                 0.29230400   -0.74235100   -2.91518900
 B                  1.39252600    2.15995800   -0.49197800
 O                  1.43456600    2.88007100    0.68751900
 O                  2.53770300    2.33667800   -1.24425700
 C                  2.71158900    3.57995100    0.77862000
 C                  3.27374600    3.47516900   -0.69850900
 C                  2.42807800    5.00462400    1.25679700
 C                  3.56616600    2.85312000    1.81951600
 C                  2.91959900    4.67812800   -1.58239000
 C                  4.76840100    3.18129600   -0.80437000
 H                  2.01678600    4.97351300    2.27174400
 H                  3.34981700    5.59667100    1.28619400
 H                  1.70581200    5.51698900    0.61617200
 H                  4.51863800    3.36996200    1.98007400
 H                  3.02629300    2.83202600    2.77143100
 H                  3.77381700    1.82252600    1.52552000
 H                  3.45527100    5.57959200   -1.26669900
 H                  3.20331000    4.45711900   -2.61673000
 H                  1.84605900    4.89363500   -1.56762000
 H                  5.05045900    3.08746800   -1.85890000
 H                  5.35481700    3.99996100   -0.37220400
 H                  5.04153900    2.25316500   -0.29668800
 
102
3I   SCF Done:  E(RM06) =   -3054.60420956  
 Ir                 0.20403400   -0.09716100   -0.48963000
 P                  2.09021200   -1.57418700   -0.02546600
 P                 -1.06912000   -1.82415300    0.08789500
 C                  3.08569100   -1.24052400    1.50134600
 C                  2.40178100   -1.03749200    2.71373200
 C                  3.10155100   -0.77566000    3.89180900
 C                  4.49725600   -0.69526400    3.87738800
 C                  5.18544800   -0.88414300    2.67833700
 C                  4.48666600   -1.15781800    1.49826300
 C                  3.37856200   -1.82254300   -1.31894200
 C                  3.76749900   -0.70536400   -2.07769900
 C                  4.77805100   -0.81396800   -3.03444800
 C                  5.40561100   -2.04209700   -3.25689900
 C                  5.02505600   -3.15920300   -2.51043600
 C                  4.02251800   -3.04941500   -1.54373000
 C                  1.32700300   -3.25198000    0.32860600
 C                 -0.06574300   -3.34336200   -0.30624400
 C                 -2.66794400   -2.14254500   -0.77751400
 C                 -3.83149700   -2.47568200   -0.06385900
 C                 -5.01418400   -2.77767200   -0.74374100
 C                 -5.05088500   -2.74774500   -2.13906200
 C                 -3.89832600   -2.41312700   -2.85440900
 C                 -2.71397300   -2.10925500   -2.18175800
 C                 -1.48735600   -1.96288700    1.88136400
 C                 -1.82246800   -0.80902200    2.60912500
 C                 -2.17604000   -0.89990100    3.95672500
 C                 -2.19272500   -2.14053200    4.59874300
 C                 -1.86299600   -3.29340100    3.88374600
 C                 -1.51755900   -3.20796400    2.53260300
 H                  0.00547400   -3.36328300   -1.39912500
 H                 -0.59218900   -4.25265700    0.00340600
 H                  1.96278600   -4.06866900   -0.02397000
 H                  1.25729600   -3.34518800    1.41717100
 H                 -1.82841600   -1.82896900   -2.74408600
 H                 -3.91934400   -2.38268000   -3.94061900
 H                 -5.97248900   -2.98081400   -2.66585400
 H                 -5.90569500   -3.03535900   -0.17800300
 H                 -3.82438200   -2.50231300    1.02006400
 H                 -1.80362900    0.16230900    2.12435600
 H                 -2.43422900    0.00271000    4.50425600
 H                 -2.46169200   -2.20856800    5.64951200
 H                 -1.87355400   -4.26312800    4.37401300
 H                 -1.27756500   -4.12020800    1.99639500
 H                  6.27046300   -0.82313700    2.65556500
 H                  5.04188000   -0.48423300    4.79392000
 H                  2.55489700   -0.62641500    4.81930700
 H                  1.31686300   -1.07876600    2.73789100
 H                  5.04126600   -1.30875700    0.57825100
 H                  3.27938300    0.25248100   -1.92391500
 H                  3.75911200   -3.92821700   -0.96359500
 H                  5.50971400   -4.11805700   -2.67502800
 H                  6.18614100   -2.12848000   -4.00830400
 H                  5.06609900    0.05975800   -3.61292700
 H                  0.15458800    0.35131000    1.02538900
 C                 -2.23187800    1.90619000    0.05653000
 C                 -1.95856300    2.67248400    1.12737700
 H                 -2.73592300    3.01422000    1.80568700
 H                 -0.94807100    2.99853000    1.35290100
 C                 -1.20264400    1.44363400   -0.94845500
 H                 -1.74540500    1.08784100   -1.83045500
 C                 -0.24568500    2.58133600   -1.45567900
 H                 -0.85516100    3.49600000   -1.56042800
 H                  0.07756100    2.30640300   -2.46600800
 C                 -3.65499000    1.49494200   -0.29273600
 H                 -3.68290700    0.40356300   -0.41631600
 H                 -3.88245700    1.89453500   -1.29294100
 C                 -4.77983700    1.92245400    0.66864500
 H                 -4.77232300    3.01156000    0.77999600
 H                 -4.57308100    1.50640300    1.66625000
 C                 -6.12668700    1.43196900    0.20369600
 H                 -6.23066200    0.34466300    0.19548800
 C                 -7.18101800    2.14944900   -0.22067200
 C                 -7.22813000    3.65621800   -0.30125100
 H                 -8.04163300    4.05390300    0.32274700
 H                 -6.29859700    4.13810600    0.01213000
 H                 -7.44342300    3.98037500   -1.32959800
 C                 -8.45087200    1.46480700   -0.67058900
 H                 -9.31316900    1.79287500   -0.07170300
 H                 -8.68787500    1.71687900   -1.71465800
 H                 -8.37916000    0.37444900   -0.59355000
 Cl                 0.32282600   -0.55020000   -3.02281000
 B                  1.05276600    3.05910400   -0.67788700
 O                  1.04199100    3.85690100    0.44433000
 O                  2.33615400    2.85036100   -1.14876700
 C                  2.41705200    4.05802900    0.88762000
 C                  3.24065100    3.73445900   -0.41909200
 C                  2.54972200    5.49101900    1.39930400
 C                  2.66557000    3.07013700    2.03297100
 C                  3.46694000    4.95614000   -1.31875800
 C                  4.56144800    3.00493800   -0.18804300
 H                  1.91458600    5.62543200    2.28182500
 H                  3.58344000    5.70621800    1.69311100
 H                  2.24177600    6.22292400    0.64829700
 H                  3.66624200    3.19259600    2.46072200
 H                  1.93221200    3.25184900    2.82612300
 H                  2.55386300    2.03239600    1.70474600
 H                  4.17836200    5.65933300   -0.87269800
 H                  3.87392700    4.62186000   -2.27911300
 H                  2.53085000    5.48894700   -1.51625700
 H                  5.03751600    2.78907500   -1.15095500
 H                  5.25027500    3.62762600    0.39429700
 H                  4.41994700    2.05924900    0.34057300
 
102
TS2J   SCF Done:  E(RM06) =   -3054.58966530  
 C                  1.71736500    1.19991800   -1.19384900
 C                  0.44776000    1.87321600   -1.62244800
 H                  0.48863400    2.94646700   -1.38384800
 H                  0.19208100    1.72747200   -2.66932600
 C                  2.66746300    0.75935900   -2.24981800
 H                  3.50186100    0.17001100   -1.86726600
 C                  2.66270300    1.04916700   -3.55738700
 H                  1.88927700    1.65278800   -4.02596200
 H                  3.43857700    0.66487700   -4.21606400
 C                  2.47082900    1.89110400   -0.03843400
 H                  3.15617600    1.16854700    0.42557300
 H                  1.75890700    2.19174300    0.73699500
 C                  3.29217400    3.13539200   -0.46495500
 H                  2.62502300    3.87033500   -0.92971900
 H                  4.00679600    2.83301700   -1.24377400
 C                  4.04831100    3.73364300    0.69086100
 H                  4.78050900    3.05870200    1.14120100
 C                  3.93163300    4.95618900    1.23776700
 C                  2.98255400    6.03045800    0.76456900
 H                  3.53597400    6.93215400    0.46459500
 H                  2.36308700    5.72257000   -0.08181700
 H                  2.31116100    6.33909300    1.57892600
 C                  4.78846900    5.36095700    2.41493900
 H                  5.40064700    6.24295100    2.17589600
 H                  4.16837900    5.64189500    3.27882200
 H                  5.46194300    4.55590400    2.72833900
 Ir                 0.17215200   -0.14601900   -0.57844500
 P                  1.31184100   -2.05912000    0.01962400
 P                 -1.75421100   -1.42753000    0.21837000
 C                  1.76194900   -2.31938600    1.79278900
 C                  1.67688700   -1.29032200    2.74001300
 C                  2.02573500   -1.52109700    4.07423600
 C                  2.46138200   -2.78333000    4.47793800
 C                  2.55415100   -3.81696200    3.54090900
 C                  2.21127000   -3.58693300    2.20902900
 C                  2.87549000   -2.45442900   -0.86981500
 C                  4.12061100   -2.23468400   -0.25655300
 C                  5.30631200   -2.50174000   -0.94442700
 C                  5.26476700   -2.99172100   -2.25161400
 C                  4.03104800   -3.20339900   -2.87164800
 C                  2.84300400   -2.93051200   -2.19125500
 C                  0.16318900   -3.46862700   -0.35563400
 C                 -1.17797400   -3.22914700    0.34745600
 C                 -3.35796700   -1.60887400   -0.69933200
 C                 -3.33465600   -2.10693300   -2.01426800
 C                 -4.52135400   -2.29572300   -2.72415000
 C                 -5.75206100   -1.98762100   -2.13863500
 C                 -5.78606600   -1.48661700   -0.83672900
 C                 -4.59952800   -1.29830600   -0.12192900
 C                 -2.30454100   -1.09030500    1.95336100
 C                 -2.98050400   -2.07257200    2.70072800
 C                 -3.37716400   -1.82150200    4.01462300
 C                 -3.10901000   -0.58264200    4.60396300
 C                 -2.44805400    0.40239000    3.86915200
 C                 -2.04753500    0.15187900    2.55215600
 H                 -1.94831100   -3.88506500   -0.06825300
 H                 -1.08312500   -3.46431000    1.41160700
 H                  0.03115100   -3.47138600   -1.44082100
 H                  0.59581700   -4.42885000   -0.05634300
 H                 -4.65348100   -0.91411300    0.89041400
 H                 -6.73631300   -1.24241400   -0.36851500
 H                 -6.67525100   -2.13578400   -2.69294200
 H                 -4.48112700   -2.68173200   -3.73957800
 H                 -2.38504000   -2.32605500   -2.49000800
 H                 -3.20783900   -3.03830800    2.25841300
 H                 -3.89471900   -2.59413000    4.57725900
 H                 -3.41409200   -0.38901100    5.62903700
 H                 -2.23573000    1.36880700    4.31912100
 H                 -1.53439800    0.92571600    1.99123200
 H                  2.89621200   -4.80239300    3.84587600
 H                  2.72964800   -2.96291800    5.51566800
 H                  1.95314700   -0.71088500    4.79477100
 H                  1.33468500   -0.30742500    2.43540200
 H                  2.30707800   -4.39758500    1.49216000
 H                  4.17111000   -1.86124000    0.76126700
 H                  1.89538200   -3.06496800   -2.70014200
 H                  3.98942600   -3.57651700   -3.89153100
 H                  6.18761400   -3.20382400   -2.78507900
 H                  6.26103500   -2.32921200   -0.45456000
 H                  0.36729000    0.44229900    0.86457800
 Cl                -0.15640600   -1.09767400   -2.98230500
 B                 -1.05126500    1.97071700   -0.76920900
 O                 -2.14668000    2.17983900   -1.57939400
 O                 -1.14550700    2.67601400    0.42482400
 C                 -3.08745000    3.05156000   -0.87933400
 C                 -2.18593800    3.68715400    0.24884200
 C                 -3.65183200    4.04547300   -1.89379500
 C                 -4.21668300    2.17571100   -0.33402800
 C                 -1.47813200    4.97531500   -0.19290600
 C                 -2.88100700    3.91381200    1.58867000
 H                 -4.24125400    3.50733500   -2.64404600
 H                 -4.31284400    4.76877600   -1.40262900
 H                 -2.86304100    4.59373400   -2.41541800
 H                 -4.99530900    2.78464200    0.13860200
 H                 -4.67150600    1.61994500   -1.15911100
 H                 -3.84882500    1.45361200    0.39900400
 H                 -2.18372100    5.80647000   -0.29562100
 H                 -0.73318800    5.25132000    0.56096300
 H                 -0.96230900    4.84749800   -1.15071900
 H                 -2.16175000    4.31324400    2.31247800
 H                 -3.69203200    4.64379100    1.48517000
 H                 -3.29642400    2.98982700    1.99747300
 
102
3J   SCF Done:  E(RM06) =   -3054.59837856   
 C                  1.62965000   -0.04054000   -1.48232100
 C                  1.39817100    1.33290000   -2.17104600
 H                  2.29625700    1.56392200   -2.77566100
 H                  0.59525800    1.23466700   -2.91366000
 C                  1.96204300   -1.10668200   -2.47847900
 H                  2.24046300   -2.05875300   -2.02638400
 C                  2.01030700   -1.03630100   -3.81673900
 H                  1.75808100   -0.13815000   -4.37423900
 H                  2.27473000   -1.90934200   -4.41027900
 C                  2.77944400    0.01154600   -0.43984500
 H                  2.85275600   -0.97210100    0.04489400
 H                  2.54063700    0.73279400    0.34679800
 C                  4.17897800    0.36837000   -1.00618200
 H                  4.16773100    1.39182100   -1.39307200
 H                  4.38876200   -0.28732300   -1.86435400
 C                  5.26496200    0.18894700    0.02080800
 H                  5.34706500   -0.83011900    0.40816000
 C                  6.12222700    1.09620300    0.51995600
 C                  6.17546400    2.54981500    0.11590000
 H                  7.15765500    2.79929200   -0.31188700
 H                  5.41243800    2.82206400   -0.61705800
 H                  6.04788400    3.20137600    0.99276800
 C                  7.14631000    0.70399800    1.56012800
 H                  8.16908500    0.90221600    1.20666600
 H                  7.02146000    1.28988200    2.48292100
 H                  7.07975500   -0.35767400    1.82205300
 Ir                -0.33302300   -0.33619200   -0.55931800
 P                 -0.10429400   -2.31311100    0.42235800
 P                 -2.55018300   -0.28483100    0.50400900
 C                  0.57943300   -2.39859400    2.14096600
 C                  1.27537000   -1.33192200    2.72586800
 C                  1.77429500   -1.43481700    4.02735100
 C                  1.58227700   -2.60376500    4.76382700
 C                  0.89514400   -3.67686100    4.19010500
 C                  0.40107300   -3.57768200    2.88960800
 C                  0.78417500   -3.65013500   -0.47699200
 C                  1.99519100   -4.17825900   -0.00095600
 C                  2.64710000   -5.19350900   -0.70480100
 C                  2.09806200   -5.69224900   -1.88731000
 C                  0.89877700   -5.16365300   -2.37252500
 C                  0.24817600   -4.14321600   -1.67936900
 C                 -1.83224900   -2.99421300    0.61859300
 C                 -2.71992000   -1.96153600    1.32143400
 C                 -4.05098300   -0.05843600   -0.54085700
 C                 -4.89509200   -1.11507600   -0.90900800
 C                 -5.99336400   -0.88946400   -1.74344900
 C                 -6.26065600    0.39273900   -2.22362900
 C                 -5.41927200    1.45164000   -1.87038000
 C                 -4.32192500    1.22735100   -1.04042000
 C                 -2.88020300    0.85845400    1.92303000
 C                 -4.18555100    1.07291900    2.39877600
 C                 -4.41126800    1.88317700    3.51229100
 C                 -3.33777800    2.49148900    4.16867100
 C                 -2.03736600    2.28361600    3.70643700
 C                 -1.80991000    1.47352100    2.59033100
 H                 -3.76422600   -2.28735600    1.35587400
 H                 -2.39272200   -1.82905000    2.35858600
 H                 -2.19786300   -3.20233000   -0.39169200
 H                 -1.81008300   -3.94054900    1.16904300
 H                 -3.67669100    2.06131900   -0.77542200
 H                 -5.61512500    2.45332700   -2.24387900
 H                 -7.11446000    0.56656000   -2.87312900
 H                 -6.63694800   -1.72120200   -2.01819600
 H                 -4.70342100   -2.12463100   -0.55930100
 H                 -5.03065000    0.61047700    1.89758800
 H                 -5.42695200    2.03893200    3.86675000
 H                 -3.51572200    3.12408300    5.03439500
 H                 -1.19654500    2.75368200    4.21002000
 H                 -0.79608300    1.31658900    2.23544800
 H                  0.74418800   -4.59406300    4.75304900
 H                  1.96724900   -2.68162900    5.77712600
 H                  2.31312700   -0.59685300    4.46130000
 H                  1.43152100   -0.41955500    2.16280400
 H                 -0.11318400   -4.43149900    2.45885200
 H                  2.43305700   -3.80549700    0.91883300
 H                 -0.65465900   -3.70559200   -2.09310700
 H                  0.47257400   -5.53702300   -3.29972000
 H                  2.60535600   -6.48376000   -2.43260400
 H                  3.58389200   -5.59259000   -0.32506800
 H                  0.33577900    0.32689900    0.70379400
 Cl                -1.48708800   -1.11175000   -2.70593300
 B                  1.14121900    2.65900800   -1.35337700
 O                  0.20346100    3.57841800   -1.77161300
 O                  1.86822800    3.11020500   -0.27407900
 C                  0.19029500    4.69457300   -0.83688300
 C                  1.57045000    4.52488600   -0.08202100
 C                  0.04425000    5.98809100   -1.63822100
 C                 -1.03528500    4.50556300    0.06434100
 C                  2.72313200    5.30432300   -0.72873700
 C                  1.53019700    4.81069000    1.41791900
 H                 -0.92080200    5.98979000   -2.15671600
 H                  0.07279700    6.86344700   -0.97910600
 H                  0.82894900    6.09371800   -2.39150700
 H                 -1.14533000    5.32969900    0.77735700
 H                 -1.93473400    4.47685600   -0.56036200
 H                 -0.98500500    3.56775000    0.62579900
 H                  2.60596800    6.38508900   -0.59533100
 H                  3.66547500    5.00349300   -0.25901000
 H                  2.80003800    5.09459800   -1.80077400
 H                  2.51712800    4.62034400    1.85381900
 H                  1.27489300    5.85921000    1.60987300
 H                  0.80520200    4.17696000    1.93519700

102
TS2K   SCF Done:  E(RM06) =   -3054.58254251  
 Ir                 0.24183600    0.36884200   -0.21795600
 P                  2.27726700   -0.92959800   -0.27886500
 P                  1.65307800    2.17322500   -0.16520700
 C                  2.56397800   -2.46382400   -1.27515900
 C                  2.00705200   -2.53342600   -2.56456400
 C                  2.24631700   -3.64276800   -3.37837400
 C                  3.03017900   -4.70294400   -2.91518000
 C                  3.57465100   -4.64803000   -1.63064000
 C                  3.34627900   -3.53601700   -0.81560500
 C                  3.02863400   -1.29598100    1.37099300
 C                  2.18226800   -1.55052300    2.46242700
 C                  2.71249100   -1.82207000    3.72619700
 C                  4.09533800   -1.83444300    3.92082900
 C                  4.94750900   -1.58078300    2.84353100
 C                  4.41905200   -1.31639100    1.57783300
 C                  3.49736600    0.24968700   -1.06281800
 C                  3.42899700    1.61307800   -0.36716200
 C                  1.71277500    3.19725600    1.36958900
 C                  2.62355800    4.26777100    1.43454700
 C                  2.71629000    5.04933400    2.58553700
 C                  1.89628200    4.77803000    3.68539100
 C                  0.98549300    3.72279300    3.62680400
 C                  0.89418300    2.93466200    2.47532500
 C                  1.37122200    3.44125400   -1.47121400
 C                  0.36722700    4.40516800   -1.28163900
 C                  0.10542900    5.35777100   -2.26713000
 C                  0.84062400    5.35864000   -3.45545600
 C                  1.83608000    4.40003600   -3.65391500
 C                  2.09783000    3.44351000   -2.67036800
 H                  3.84570400    1.54238100    0.64325600
 H                  4.00840300    2.36970900   -0.90542900
 H                  4.51680500   -0.14915100   -1.04272500
 H                  3.19386600    0.32625100   -2.11248700
 H                  0.18698200    2.11326100    2.43669000
 H                  0.34249900    3.50765700    4.47612800
 H                  1.96717700    5.38913300    4.58130400
 H                  3.42623200    5.87138500    2.62270700
 H                  3.25843400    4.49739800    0.58301500
 H                 -0.20690400    4.42048200   -0.35953100
 H                 -0.67105000    6.10050900   -2.10407100
 H                  0.63785800    6.10160000   -4.22222600
 H                  2.41051100    4.39151200   -4.57646800
 H                  2.86769100    2.70017700   -2.85071200
 H                  4.18097700   -5.46982600   -1.25814700
 H                  3.21182800   -5.56700900   -3.54912800
 H                  1.81171200   -3.67945600   -4.37406700
 H                  1.37863700   -1.72248400   -2.92322600
 H                  3.78076000   -3.51160500    0.17824800
 H                  1.10732300   -1.53794400    2.31540000
 H                  5.10130200   -1.12927200    0.75428300
 H                  6.02500000   -1.58684900    2.98597300
 H                  4.50736600   -2.03800900    4.90577500
 H                  2.04242400   -2.01811900    4.55936200
 H                  0.27850300    0.33974600    1.35936100
 C                 -3.25656400   -0.16564100    0.79558800
 C                 -3.11392400   -0.28364700    2.11956900
 H                 -3.96872700   -0.28676200    2.78920500
 H                 -2.13650200   -0.38685100    2.57882100
 C                 -2.09549100   -0.00081000   -0.19497800
 H                 -2.42537900   -0.21485400   -1.21117600
 C                 -1.54342000    1.40392900   -0.15193000
 H                 -1.77813300    1.95882800    0.75634100
 H                 -1.73070100    1.98780200   -1.05386000
 C                 -4.59740700   -0.03837300    0.09184000
 H                 -4.67607900   -0.84666400   -0.65059600
 H                 -4.59241900    0.89059700   -0.49662800
 C                 -5.84630700   -0.05284400    0.99334900
 H                 -5.78269600    0.76638700    1.71649400
 H                 -5.84850600   -0.98539400    1.57709200
 C                 -7.11604600    0.02413100    0.18626500
 H                 -7.27837100   -0.82710800   -0.47867500
 C                 -8.04215700    0.99788500    0.17081800
 C                 -7.99423100    2.25407000    1.00634300
 H                 -8.88081500    2.32287500    1.65307400
 H                 -7.10880200    2.32049600    1.64351900
 H                 -8.01305800    3.14529700    0.36294600
 C                 -9.25442700    0.89513800   -0.72536100
 H                -10.18439500    0.92801700   -0.13918900
 H                 -9.30127600    1.74219800   -1.42511800
 H                 -9.25515400   -0.02995300   -1.31179900
 Cl                -0.00042600    0.42148600   -2.79543300
 B                 -1.24327400   -1.56883500    0.03455300
 O                 -1.02573300   -2.20176500    1.23917800
 O                 -1.58559100   -2.45481700   -0.96141700
 C                 -1.23815900   -3.63899200    1.08470700
 C                 -1.85722500   -3.75934400   -0.37535400
 C                  0.12019900   -4.32769500    1.24598200
 C                 -2.16403500   -4.09245300    2.21635300
 C                 -1.21816700   -4.82561700   -1.26510200
 C                 -3.38214900   -3.93378200   -0.39464500
 H                  0.52776700   -4.09693600    2.23535200
 H                  0.02018100   -5.41583100    1.16925300
 H                  0.84105100   -3.99364700    0.49656000
 H                 -2.38125900   -5.16359800    2.13643100
 H                 -1.66944800   -3.92178400    3.17899400
 H                 -3.10831400   -3.54344400    2.22285800
 H                 -1.38360400   -5.82754900   -0.85327100
 H                 -1.67820400   -4.79039700   -2.25870000
 H                 -0.14427800   -4.67014500   -1.38773100
 H                 -3.73449700   -3.86632200   -1.42946300
 H                 -3.67891100   -4.91053800    0.00229900
 H                 -3.88738400   -3.15631200    0.18552100
 
102
3K   SCF Done:  E(RM06) =   -3054.60131904  
 Ir                 0.77275600    0.19733200   -0.31076900
 P                  1.63088600    1.85317600    0.98616200
 P                  3.05624700   -0.21422500   -0.98075000
 C                  1.22963600    1.69345700    2.77799800
 C                  1.70872400    0.56755700    3.47152200
 C                  1.37382900    0.36346000    4.81013000
 C                  0.54460000    1.27346900    5.47225300
 C                  0.05015400    2.38431000    4.78712400
 C                  0.38755600    2.59412400    3.44715900
 C                  1.27357800    3.61225000    0.55988400
 C                  0.38850600    3.94235200   -0.47672900
 C                  0.14989400    5.27918000   -0.80861500
 C                  0.79182100    6.30137700   -0.10902600
 C                  1.67447600    5.98458500    0.92801800
 C                  1.91439500    4.65147800    1.26016700
 C                  3.50253400    1.76608400    0.92943900
 C                  3.97417200    1.32303700   -0.46053000
 C                  3.54065600   -0.40985900   -2.74945400
 C                  4.64518600   -1.17634800   -3.15151800
 C                  4.99521300   -1.25835500   -4.50127100
 C                  4.24832600   -0.57563100   -5.46400700
 C                  3.14543900    0.18797200   -5.07305000
 C                  2.78942700    0.26546000   -3.72567400
 C                  3.89044500   -1.60938500   -0.10753100
 C                  3.20055600   -2.83344600   -0.03481900
 C                  3.76462900   -3.92841500    0.62150600
 C                  5.01907600   -3.81438900    1.22731100
 C                  5.70917400   -2.60198700    1.16797200
 C                  5.15129400   -1.50662600    0.50250700
 H                  3.72482400    2.08215800   -1.21179000
 H                  5.06091500    1.19128400   -0.48786400
 H                  3.92966200    2.73678600    1.20045900
 H                  3.82213400    1.04378400    1.68788000
 H                  1.91998000    0.84589900   -3.43124000
 H                  2.55397700    0.71491900   -5.81716700
 H                  4.52054300   -0.64278600   -6.51408600
 H                  5.85152200   -1.85813900   -4.79881700
 H                  5.23385100   -1.71354800   -2.41410500
 H                  2.22127400   -2.92393100   -0.49805200
 H                  3.22136500   -4.86878100    0.66304900
 H                  5.45545500   -4.66522900    1.74383700
 H                  6.68486900   -2.50530400    1.63712900
 H                  5.71046500   -0.57716600    0.46278100
 H                 -0.60118400    3.09243900    5.29241800
 H                  0.28229200    1.11346800    6.51458100
 H                  1.75771500   -0.50781400    5.33403800
 H                  2.34082200   -0.15873500    2.96654800
 H                 -0.00699000    3.46207200    2.92921200
 H                 -0.11592200    3.15543900   -1.02567500
 H                  2.59624900    4.42506000    2.07532500
 H                  2.17658900    6.77537500    1.47888800
 H                  0.60660300    7.34047400   -0.36787800
 H                 -0.53861600    5.51634400   -1.61508000
 H                  0.64841700    1.21296500   -1.47190200
 C                 -3.76588900    0.49381300    0.24774100
 C                 -3.98299300    1.13778200    1.40529600
 H                 -4.95029800    1.56066900    1.66287300
 H                 -3.19398500    1.26874200    2.14124100
 C                 -2.41150500   -0.13310700   -0.11702000
 H                 -2.37649200   -0.18987200   -1.21255300
 C                 -1.19059200    0.65480300    0.40738800
 H                 -1.12395700    0.51265100    1.49709600
 H                 -1.39087300    1.72690300    0.26935300
 C                 -4.84679700    0.29894100   -0.80062000
 H                 -4.86496700   -0.76616500   -1.07087400
 H                 -4.53180500    0.81971400   -1.71837200
 C                 -6.27198100    0.75218500   -0.43311000
 H                 -6.27409700    1.82435000   -0.21143200
 H                 -6.57023500    0.24224000    0.49553300
 C                 -7.26517000    0.41644000   -1.51490600
 H                 -7.35158800   -0.65188800   -1.72685000
 C                 -8.03062100    1.24682100   -2.24332500
 C                 -8.05184500    2.75004100   -2.10635300
 H                 -9.05869900    3.10103300   -1.83719000
 H                 -7.35387100    3.12830500   -1.35508000
 H                 -7.80585400    3.22840100   -3.06525600
 C                 -8.96983500    0.70643100   -3.29672800
 H                -10.01011200    0.99582600   -3.08706700
 H                 -8.73041300    1.11594400   -4.28898400
 H                 -8.92844900   -0.38622700   -3.36219700
 Cl                -0.01954200   -1.67664000   -1.74074900
 B                 -2.47915600   -1.62251700    0.42093000
 O                 -1.86857500   -2.04565000    1.58161500
 O                 -3.28327800   -2.59675500   -0.13236400
 C                 -2.13363300   -3.46841000    1.74643200
 C                 -3.39965200   -3.68629500    0.82619400
 C                 -0.88765700   -4.21799800    1.25918000
 C                 -2.35824700   -3.74676600    3.23192600
 C                 -3.42432500   -5.00699700    0.05973500
 C                 -4.73110400   -3.48430400    1.56222900
 H                 -0.02017400   -3.88225800    1.83861600
 H                 -0.98895800   -5.30001800    1.39757200
 H                 -0.68617100   -4.01361200    0.20376800
 H                 -2.61903900   -4.79856800    3.39719700
 H                 -1.43745400   -3.53830000    3.78838200
 H                 -3.15184100   -3.12170800    3.64939400
 H                 -3.46103400   -5.85888800    0.74874400
 H                 -4.31813100   -5.04801200   -0.57284600
 H                 -2.54976100   -5.11809500   -0.58620500
 H                 -5.54533400   -3.47822600    0.82942500
 H                 -4.92463800   -4.28953500    2.27911700
 H                 -4.75366800   -2.52913100    2.09726900
 
102
TS2L   SCF Done:  E(RM06) =   -3054.57059784 
 C                  2.05442700   -0.30362000   -1.34447300
 C                  1.70971700    1.11402300   -0.97973200
 H                  2.36658300    1.55107300   -0.22715500
 H                  1.58566200    1.78868100   -1.82542600
 C                  1.96938400   -0.61492800   -2.82882400
 H                  2.45544300   -1.54770600   -3.11078900
 C                  1.42281100    0.11739600   -3.80261000
 H                  0.89900400    1.05334300   -3.62911600
 H                  1.47320900   -0.21932400   -4.83576700
 C                  3.46514300   -0.69228100   -0.79000700
 H                  3.68345400   -1.74325700   -1.00964200
 H                  3.45806100   -0.58649200    0.29705300
 C                  4.59690200    0.17772300   -1.39011300
 H                  4.45464600    1.22095100   -1.09508700
 H                  4.52735400    0.14986900   -2.48688100
 C                  5.95268500   -0.33193100   -0.97365900
 H                  6.24958300   -1.27051700   -1.44714600
 C                  6.80886900    0.20326900   -0.08620500
 C                  6.56752700    1.47858300    0.68388900
 H                  7.35444000    2.21679100    0.47135400
 H                  5.60163100    1.94137000    0.46627500
 H                  6.60893700    1.28684300    1.76550400
 C                  8.12894900   -0.46717700    0.21465200
 H                  8.97337200    0.20209800   -0.00612700
 H                  8.20858900   -0.72190800    1.28148300
 H                  8.26376500   -1.38668400   -0.36515900
 Ir                -0.00171400    0.35771400   -0.11466300
 P                 -0.99220900    2.34416400    0.41904700
 P                 -2.08058200   -0.62243200    0.69826500
 C                 -2.03463500    3.20379200   -0.84595600
 C                 -2.30874100    2.64255500   -2.10000000
 C                 -3.12715400    3.31293400   -3.01451400
 C                 -3.68213900    4.54973300   -2.68534500
 C                 -3.41630400    5.11846200   -1.43575600
 C                 -2.59755200    4.45308900   -0.52414900
 C                  0.10438300    3.69937000    1.00078200
 C                  0.90916900    4.36383900    0.05931900
 C                  1.75992800    5.39488500    0.45740400
 C                  1.81661900    5.77865900    1.80026000
 C                  1.01800000    5.12637900    2.74083700
 C                  0.16752700    4.09019800    2.34616000
 C                 -2.19436500    1.99874500    1.78926500
 C                 -3.09311000    0.83659000    1.35354600
 C                 -2.21249900   -1.81624500    2.11086200
 C                 -1.47606800   -1.54360500    3.27738900
 C                 -1.57409500   -2.38179100    4.38938300
 C                 -2.39619900   -3.51119300    4.35211500
 C                 -3.11875000   -3.79859600    3.19283400
 C                 -3.03027600   -2.95732200    2.08004400
 C                 -3.23118200   -1.31273100   -0.57615200
 C                 -4.62494500   -1.30400000   -0.38306000
 C                 -5.48362700   -1.80278300   -1.36400600
 C                 -4.96366600   -2.32144700   -2.55314400
 C                 -3.58241200   -2.33990900   -2.75272100
 C                 -2.72038500   -1.83719300   -1.77297600
 H                 -3.72703100    0.50998500    2.18317200
 H                 -3.75038600    1.16261900    0.54065300
 H                 -1.60988500    1.72660500    2.67354200
 H                 -2.78976200    2.88813900    2.02374100
 H                 -3.60053000   -3.20000400    1.18983100
 H                 -3.75575100   -4.67853400    3.14964500
 H                 -2.46747900   -4.16522300    5.21736100
 H                 -0.99777000   -2.15549200    5.28294100
 H                 -0.79994800   -0.69431900    3.30140100
 H                 -5.04873300   -0.91015600    0.53616200
 H                 -6.55777400   -1.78433400   -1.19881600
 H                 -5.63256300   -2.70707200   -3.31821600
 H                 -3.16953200   -2.74144100   -3.67465700
 H                 -1.64867100   -1.85592500   -1.93816800
 H                 -3.84291200    6.08263100   -1.17207400
 H                 -4.31694500    5.07077600   -3.39719300
 H                 -3.32709000    2.86396300   -3.98382200
 H                 -1.88258600    1.68046800   -2.36234400
 H                 -2.39013400    4.91384400    0.43770700
 H                  0.86709500    4.08182100   -0.98890300
 H                 -0.43863000    3.59271400    3.09537100
 H                  1.05512600    5.41952100    3.78665300
 H                  2.47899100    6.58251700    2.11028900
 H                  2.37646000    5.89922000   -0.28192000
 H                 -0.66521800    0.34005400   -1.54722500
 Cl                 1.23796200    0.47117000    2.15672300
 B                  1.13386500   -1.77910600   -0.66849600
 O                  1.69148600   -2.48721900    0.36328700
 O                  0.53063100   -2.60631400   -1.59403100
 C                  1.41967100   -3.90986700    0.19666100
 C                  0.86785700   -3.99576800   -1.28991300
 C                  2.72793100   -4.66456700    0.44321400
 C                  0.40181000   -4.31074500    1.26574900
 C                  1.91698500   -4.42642500   -2.32336800
 C                 -0.38966300   -4.84672800   -1.46518700
 H                  3.05282000   -4.49604700    1.47544200
 H                  2.58599600   -5.74270000    0.30673700
 H                  3.53085500   -4.33380900   -0.21982000
 H                  0.19597100   -5.38621900    1.23050400
 H                  0.80806800   -4.07286600    2.25386000
 H                 -0.53968700   -3.77204800    1.15343900
 H                  2.19366700   -5.47813300   -2.19288000
 H                  1.49958100   -4.30689200   -3.32877900
 H                  2.82656500   -3.82149600   -2.26107500
 H                 -0.72160100   -4.80059700   -2.50820100
 H                 -0.18152500   -5.89550400   -1.22563500
 H                 -1.21167600   -4.50340700   -0.83355800
 
102
3L   SCF Done:  E(RM06) =   -3054.59412406  
 C                  2.26096400   -1.27663900   -1.09228700
 C                  1.86398200   -0.05279300   -0.20580600
 H                  2.31339100   -0.18108900    0.78678700
 H                  2.31313000    0.84797400   -0.63532400
 C                  2.22608500   -1.00529600   -2.58441700
 H                  2.48129400   -1.87425500   -3.19676200
 C                  1.97191700    0.13823400   -3.22927400
 H                  1.71026600    1.05889900   -2.71724400
 H                  2.01436200    0.18727600   -4.31597800
 C                  3.72972000   -1.72962800   -0.73755200
 H                  3.99197400   -2.60649800   -1.34998500
 H                  3.74318000   -2.07148600    0.30336000
 C                  4.82572800   -0.65891400   -0.92294500
 H                  4.62384600    0.19171000   -0.26567600
 H                  4.77717400   -0.27647300   -1.95297100
 C                  6.19873500   -1.22695100   -0.67298300
 H                  6.51979100   -1.96876500   -1.40859500
 C                  7.04595800   -0.96659400    0.33784400
 C                  6.78121400    0.00943600    1.45873500
 H                  7.55673300    0.78879500    1.48667300
 H                  5.80960500    0.50437300    1.38497500
 H                  6.82373700   -0.50085900    2.43177700
 C                  8.38194500   -1.66734200    0.42835000
 H                  9.21116100   -0.94458700    0.42824000
 H                  8.46867000   -2.23418200    1.36701900
 H                  8.53893800   -2.36337800   -0.40290300
 Ir                -0.22634300    0.15969400    0.17012500
 P                 -0.17317700    2.36824400    0.23193300
 P                 -2.63348600    0.37446200    0.47651700
 C                 -0.38168000    3.33678900   -1.33094500
 C                 -0.77937800    2.74347000   -2.53695000
 C                 -1.00213000    3.52617800   -3.67394200
 C                 -0.83438600    4.90992500   -3.61936000
 C                 -0.44684600    5.51335800   -2.41939600
 C                 -0.22351100    4.73502300   -1.28395000
 C                  1.30113400    3.12873600    1.02369700
 C                  2.41890400    3.46877100    0.24197700
 C                  3.56295400    4.00270000    0.83657200
 C                  3.60497600    4.20739100    2.21776000
 C                  2.49933200    3.87176000    3.00193200
 C                  1.35616900    3.32919900    2.41196500
 C                 -1.64890800    2.91049600    1.22967000
 C                 -2.90930900    2.22246100    0.68489900
 C                 -3.52699000   -0.38352800    1.90528700
 C                 -3.53780800    0.23816200    3.16462100
 C                 -4.16901300   -0.36980200    4.25181500
 C                 -4.79008900   -1.61172700    4.10161500
 C                 -4.77573300   -2.24394400    2.85622100
 C                 -4.14878500   -1.63580800    1.76692200
 C                 -3.73389100   -0.05246100   -0.94381200
 C                 -5.06068900    0.41021800   -0.99988000
 C                 -5.87611400    0.09486500   -2.08687600
 C                 -5.38148600   -0.69657900   -3.12861100
 C                 -4.06924900   -1.16874000   -3.07839100
 C                 -3.24772400   -0.84535400   -1.99368000
 H                 -3.76718300    2.41871800    1.33540500
 H                 -3.15215100    2.61601900   -0.30793300
 H                 -1.46872400    2.61623500    2.26759600
 H                 -1.74504100    4.00136700    1.18986100
 H                 -4.15915200   -2.13514000    0.80214500
 H                 -5.25836600   -3.20938200    2.72775600
 H                 -5.28110700   -2.08323400    4.94873300
 H                 -4.17306900    0.12957300    5.21721000
 H                 -3.05505800    1.19997300    3.30655500
 H                 -5.46141300    1.01715900   -0.19241900
 H                 -6.89764800    0.46454300   -2.12028800
 H                 -6.01801600   -0.94281400   -3.97447400
 H                 -3.67850600   -1.78494400   -3.88385900
 H                 -2.22380000   -1.20668400   -1.96813400
 H                 -0.31483100    6.59070900   -2.36637700
 H                 -1.00460500    5.51668400   -4.50474500
 H                 -1.30525700    3.04754400   -4.60121300
 H                 -0.91511000    1.66931700   -2.58964100
 H                  0.08150400    5.22165600   -0.36227300
 H                  2.39667100    3.32852000   -0.83413900
 H                  0.51811500    3.05486200    3.04221600
 H                  2.52451400    4.02691800    4.07712200
 H                  4.49493400    4.62567500    2.68036600
 H                  4.41874500    4.26039100    0.21851400
 H                 -0.39061300    0.20316000   -1.39755300
 Cl                 0.21363200   -0.10647700    2.69231200
 B                  1.35411500   -2.56582900   -0.80922500
 O                  1.58036100   -3.42721600    0.23738600
 O                  0.32790400   -3.00000000   -1.62520600
 C                  0.54197700   -4.45219500    0.23395000
 C                  0.00073000   -4.37270500   -1.24631800
 C                  1.18412800   -5.78358900    0.61943800
 C                 -0.49458000   -4.05421500    1.28978500
 C                  0.75731000   -5.28175300   -2.22327800
 C                 -1.50288400   -4.58198200   -1.40172700
 H                  1.55087800   -5.72826700    1.65022200
 H                  0.45297800   -6.59826000    0.56616900
 H                  2.02996100   -6.03172700   -0.02680900
 H                 -1.26736900   -4.82262800    1.40044200
 H                  0.00564200   -3.93031000    2.25543300
 H                 -0.98662700   -3.10730900    1.04633700
 H                  0.53094900   -6.33847800   -2.04652400
 H                  0.45734400   -5.03457900   -3.24726100
 H                  1.84080500   -5.14263300   -2.14566900
 H                 -1.78471800   -4.46983700   -2.45456400
 H                 -1.78810000   -5.59139400   -1.08417600
 H                 -2.08003200   -3.86068300   -0.81843400
 
102
TS2M   SCF Done:  E(RM06) =   -3054.53672089  
 Ir                -0.19418100   -0.16970200   -0.92577300
 P                  0.34684900   -1.49590900    1.00082000
 P                  3.24803900    0.82747400   -0.24989200
 C                  0.01654500   -3.30692700    1.20178200
 C                  0.68468900   -4.24382200    0.39339600
 C                  0.46679800   -5.61166300    0.56771400
 C                 -0.42023900   -6.06723100    1.54585700
 C                 -1.08875400   -5.14500200    2.35272300
 C                 -0.87154200   -3.77529300    2.18439000
 C                 -0.19156000   -0.80802500    2.63411900
 C                 -1.41226500   -0.12452800    2.74814500
 C                 -1.83094800    0.37423000    3.98512400
 C                 -1.03710300    0.20426300    5.12081000
 C                  0.17458500   -0.48324400    5.01892300
 C                  0.59165700   -0.99219000    3.78755100
 C                  2.21392400   -1.47498500    1.11676600
 C                  2.86228600   -0.09263800    1.34215700
 C                  3.87231000    2.43942700    0.41935400
 C                  5.07322300    3.02397600   -0.01746100
 C                  5.45120300    4.29644800    0.41910200
 C                  4.63639600    5.01273600    1.29800300
 C                  3.43226400    4.44980000    1.72957900
 C                  3.05038500    3.18169900    1.28876400
 C                  4.78536200   -0.04396300   -0.80625900
 C                  4.82241000   -0.52363400   -2.12509600
 C                  5.93771000   -1.21810700   -2.60427000
 C                  7.03304100   -1.43996500   -1.76880900
 C                  7.01170700   -0.96479400   -0.45303200
 C                  5.89751700   -0.27397900    0.02414600
 H                  2.21246100    0.55083000    1.94306300
 H                  3.78493600   -0.22349300    1.91863400
 H                  2.49324300   -2.15027600    1.93220000
 H                  2.57945900   -1.94238400    0.19618200
 H                  2.10024100    2.77313900    1.62438600
 H                  2.78522300    4.99945100    2.40874600
 H                  4.93281200    6.00122100    1.63891000
 H                  6.38744000    4.72562200    0.07065500
 H                  5.72281200    2.48482600   -0.70026200
 H                  3.97106900   -0.35787400   -2.78003500
 H                  5.94663900   -1.58484100   -3.62731100
 H                  7.90092900   -1.98017000   -2.13822700
 H                  7.86386900   -1.13326000    0.20066500
 H                  5.90022600    0.09571400    1.04625600
 H                 -1.77849500   -5.48719800    3.11985400
 H                 -0.58720200   -7.13286800    1.67933200
 H                  0.99336500   -6.32124700   -0.06510900
 H                  1.36320600   -3.90793400   -0.38145800
 H                 -1.39348000   -3.07560900    2.82787500
 H                 -2.04546100   -0.01049200    1.87399300
 H                  1.53140700   -1.53288000    3.73926900
 H                  0.79853300   -0.62577400    5.89731100
 H                 -1.36095200    0.60019800    6.07981600
 H                 -2.78081700    0.89789800    4.05733000
 C                 -0.42523000    1.79728400   -1.88956400
 C                 -0.01009400    0.84266300   -2.84481200
 C                 -1.79851000    1.91866500   -1.45954100
 C                 -2.81177900    1.06473900   -1.97287700
 H                 -2.70651700    0.78864900   -3.02195500
 H                 -3.83032600    1.35192800   -1.71441500
 C                 -2.13514900    2.94954300   -0.42465400
 H                 -1.26483900    3.17072000    0.20222900
 H                 -2.94144200    2.58117100    0.21796100
 C                 -2.60936100    4.26008300   -1.12537600
 H                 -3.47443600    4.03794400   -1.75637100
 H                 -1.80679800    4.60162600   -1.79459700
 C                 -2.91129400    5.33978700   -0.12078300
 H                 -2.04907400    5.65918400    0.46786700
 C                 -4.08822600    5.93755900    0.13150100
 C                 -5.38807500    5.63069300   -0.57104800
 H                 -5.77425000    6.52743400   -1.07626100
 H                 -5.30686400    4.83568000   -1.31648500
 H                 -6.15622500    5.33276600    0.15651000
 C                 -4.19114600    7.01656600    1.18384000
 H                 -4.55018300    7.95985400    0.74763900
 H                 -4.91724300    6.74027800    1.96191200
 H                 -3.22885200    7.21079300    1.66927400
 B                 -2.43886400   -0.49530700   -1.16426700
 O                 -2.86356600   -1.51450900   -2.05424700
 O                 -3.11739300   -0.66088700    0.07788700
 C                 -3.77334600   -2.40817500   -1.38414800
 C                 -4.22633200   -1.57086000   -0.11871100
 C                 -4.90634600   -2.75292900   -2.35687800
 C                 -3.01181700   -3.69373100   -1.03613800
 C                 -5.49379600   -0.73230800   -0.35926500
 C                 -4.41687900   -2.38909100    1.15931500
 H                 -4.49769200   -3.30222400   -3.21273800
 H                 -5.65910100   -3.39150800   -1.87887900
 H                 -5.40352300   -1.85818900   -2.74102500
 H                 -3.66714500   -4.44493900   -0.57986300
 H                 -2.59690800   -4.11819200   -1.95686800
 H                 -2.17969200   -3.49742200   -0.35862800
 H                 -6.38931500   -1.36157500   -0.41569800
 H                 -5.62227700   -0.03616200    0.47746500
 H                 -5.43329600   -0.14578800   -1.28003800
 H                 -4.68836800   -1.72427700    1.98792400
 H                 -5.22575000   -3.11968800    1.03944100
 H                 -3.50710100   -2.92413000    1.43943100
 H                 -0.70417800    0.39391500   -3.54844200
 H                  1.02376400    0.87524700   -3.17492200
 H                 -0.55130100    0.75826300    0.32601800
 Cl                 0.63438600   -2.10107900   -2.32811600
 H                  0.28821300    2.50918800   -1.48382100
 
102
TS2N   SCF Done:  E(RM06) =   -3054.53753884  
 Ir                 0.00981100   -0.07801900   -0.57720400
 P                 -1.48648800   -1.04908400    0.99510800
 P                  1.58704200   -1.92802600    0.20818600
 C                 -3.28093700   -1.44024300    0.77142700
 C                 -3.68988400   -2.16358800   -0.36177400
 C                 -5.00922200   -2.60286600   -0.47978200
 C                 -5.94191200   -2.31964900    0.52160300
 C                 -5.54707700   -1.58932600    1.64355600
 C                 -4.22436400   -1.15438300    1.77111300
 C                 -1.40801400   -0.23441500    2.65365000
 C                 -1.38889400    1.16921000    2.72238400
 C                 -1.34473600    1.81516400    3.96003000
 C                 -1.30885600    1.07356000    5.14352200
 C                 -1.33147800   -0.32112500    5.08516200
 C                 -1.38765500   -0.97183600    3.84965300
 C                 -0.84652200   -2.77816500    1.28524700
 C                  0.65347900   -2.79640300    1.57744200
 C                  3.11613300   -1.33336100    1.06458200
 C                  4.39680900   -1.52846500    0.52098900
 C                  5.52665200   -0.99226100    1.14552700
 C                  5.39763800   -0.25485500    2.32379600
 C                  4.12743500   -0.04788900    2.87002100
 C                  2.99768800   -0.57331100    2.24305500
 C                  2.21841300   -3.33181400   -0.82129400
 C                  2.06713500   -3.31204100   -2.21504400
 C                  2.55814000   -4.36305900   -2.99690000
 C                  3.20384600   -5.44403800   -2.39660300
 C                  3.36040400   -5.47412800   -1.00701900
 C                  2.87367100   -4.42636300   -0.22590800
 H                  0.86860000   -2.28494800    2.52044300
 H                  1.00939300   -3.82631000    1.67741200
 H                 -1.41550300   -3.26269000    2.08581700
 H                 -1.06667200   -3.32608500    0.36186600
 H                  2.01940900   -0.37448100    2.67153200
 H                  4.01357000    0.52939100    3.78392300
 H                  6.27683800    0.15760300    2.81145600
 H                  6.50838200   -1.15829300    0.70934100
 H                  4.52097300   -2.10370200   -0.39084800
 H                  1.53335900   -2.49388000   -2.68389400
 H                  2.42679100   -4.33540400   -4.07547100
 H                  3.58276000   -6.26124700   -3.00491900
 H                  3.86414800   -6.31180000   -0.53158200
 H                  3.02036000   -4.45798100    0.85031500
 H                 -6.26373100   -1.35906400    2.42770900
 H                 -6.96864300   -2.66368300    0.42676100
 H                 -5.30859300   -3.16386400   -1.36143200
 H                 -2.97725400   -2.36457900   -1.15418100
 H                 -3.93567100   -0.60018900    2.65746600
 H                 -1.42864100    1.75169300    1.80615000
 H                 -1.41625700   -2.05638500    3.83359100
 H                 -1.30629400   -0.90793500    5.99960700
 H                 -1.26557400    1.57894600    6.10476800
 H                 -1.33560200    2.90156300    3.99725500
 C                  1.39370800    1.47643800   -1.39776200
 C                  1.48291100    0.35409900   -2.22867800
 C                  0.24727600    2.36182600   -1.48404900
 H                  0.21313300    3.09256200   -0.67877300
 C                 -0.75463900    2.50490900   -2.46558800
 H                 -0.68366600    1.92413200   -3.38254500
 H                 -1.19223900    3.49379400   -2.56253900
 C                  2.56411000    1.94325500   -0.55232100
 H                  3.15998000    1.08233600   -0.23824100
 H                  2.20149800    2.43562200    0.35726100
 C                  3.46550600    2.92823100   -1.34001000
 H                  2.87123200    3.78977900   -1.66380000
 H                  3.80514200    2.42217600   -2.25671100
 C                  4.66383700    3.35420800   -0.53433800
 H                  5.31784700    2.53089500   -0.23857400
 C                  5.00850200    4.58869200   -0.12995100
 C                  4.23263500    5.84821900   -0.42977800
 H                  4.85179700    6.55843800   -0.99650000
 H                  3.31812900    5.67182500   -1.00176200
 H                  3.95342200    6.35976500    0.50237600
 C                  6.26048000    4.81091600    0.68625300
 H                  6.95045000    5.49707200    0.17383600
 H                  6.02412100    5.27747900    1.65362000
 H                  6.79499800    3.87513000    0.88178500
 B                 -1.66375900    1.58915100   -1.20168900
 O                 -2.81067200    0.97168300   -1.77742100
 O                 -2.11651500    2.52720000   -0.20175100
 C                 -3.91120000    1.89588500   -1.66910200
 C                 -3.49944000    2.85089100   -0.45121500
 C                 -4.08796500    2.62257700   -3.01716000
 C                 -5.18404900    1.07738000   -1.42470000
 C                 -3.59663600    4.35259100   -0.76546000
 C                 -4.27840800    2.58869100    0.84552400
 H                 -4.26268700    1.87247300   -3.79687700
 H                 -4.95204700    3.29720700   -3.00141800
 H                 -3.21000500    3.20198800   -3.30746100
 H                 -6.06346300    1.72955000   -1.35805100
 H                 -5.33835700    0.39229200   -2.26561800
 H                 -5.12457400    0.48081100   -0.51424000
 H                 -4.63361600    4.65875400   -0.94948300
 H                 -3.22705700    4.92495400    0.09349800
 H                 -2.99797400    4.63494300   -1.63539900
 H                 -3.86342400    3.21335300    1.64506700
 H                 -5.33964100    2.84222600    0.73988400
 H                 -4.20224300    1.54628400    1.16148200
 H                  0.87101100    0.25117000   -3.11745500
 H                  2.39671900   -0.23184200   -2.21759000
 H                  0.48293900    0.70508200    0.71296900
 Cl                -0.96306800   -1.61109500   -2.45678400
 
102
3M   SCF Done:  E(RM06) =   -3054.61436413  
 Ir                -0.90215400   -0.38094000   -0.05528800
 P                 -1.50902400    1.58897100    1.21054900
 P                 -3.05329700   -0.91099300   -0.07290500
 C                 -1.16659300    3.32237100    0.67516700
 C                 -1.73215500    3.79307500   -0.52292900
 C                 -1.47189300    5.08859900   -0.97045400
 C                 -0.62785300    5.92983800   -0.24038100
 C                 -0.04302400    5.46472800    0.93867300
 C                 -0.30933300    4.17047300    1.39408800
 C                 -1.00957500    1.56942300    2.98955900
 C                  0.09303300    0.79176100    3.37634600
 C                  0.50701900    0.75383100    4.71040500
 C                 -0.18149600    1.48889600    5.67726300
 C                 -1.27897700    2.27040500    5.30427800
 C                 -1.68726600    2.31468100    3.97021800
 C                 -3.37950200    1.52581700    1.25652800
 C                 -3.86118100    0.07073200    1.29125100
 C                 -3.46637600   -2.66520100    0.32849100
 C                 -4.07990500   -3.50875900   -0.60959900
 C                 -4.36445300   -4.83899200   -0.28750600
 C                 -4.04410500   -5.34075300    0.97414200
 C                 -3.42864800   -4.50844200    1.91426700
 C                 -3.13493700   -3.18384700    1.59244000
 C                 -4.04423500   -0.55154800   -1.58482700
 C                 -3.41981200   -0.50014700   -2.83971800
 C                 -4.17262200   -0.27266600   -3.99478800
 C                 -5.55393400   -0.09110600   -3.90988700
 C                 -6.18526700   -0.14389000   -2.66409500
 C                 -5.43815700   -0.37701600   -1.50889800
 H                 -3.57004000   -0.40633400    2.23317900
 H                 -4.95184000    0.01245800    1.22163500
 H                 -3.77345500    2.08305700    2.11204800
 H                 -3.74039300    2.02247300    0.34949200
 H                 -2.63650700   -2.55743400    2.32671900
 H                 -3.17126000   -4.89217300    2.89792200
 H                 -4.26705200   -6.37458100    1.22407500
 H                 -4.83663600   -5.47969800   -1.02747800
 H                 -4.33742700   -3.13534100   -1.59506100
 H                 -2.34369000   -0.61112800   -2.90798100
 H                 -3.67384500   -0.23161300   -4.95935300
 H                 -6.13728100    0.09125200   -4.80859400
 H                 -7.26064300   -0.00570200   -2.58944100
 H                 -5.95289400   -0.43263600   -0.55489500
 H                  0.61891100    6.10869500    1.51205700
 H                 -0.42444500    6.93817000   -0.59129400
 H                 -1.92424800    5.43749800   -1.89508100
 H                 -2.37010300    3.14628500   -1.11668300
 H                  0.15008700    3.82845500    2.31579300
 H                  0.62620000    0.20999100    2.62930600
 H                 -2.53152700    2.94181400    3.69733400
 H                 -1.81656600    2.84790900    6.05183600
 H                  0.13520400    1.45537800    6.71638700
 H                  1.36369600    0.14702500    4.99145300
 C                  1.03185400   -2.40583000   -0.24135200
 C                 -0.23056800   -2.17829800   -0.98734000
 C                  2.29749200   -1.99589900   -0.52842900
 C                  2.68170500   -1.23991000   -1.77930900
 H                  1.80342600   -1.05770300   -2.40906400
 H                  3.36361200   -1.85004900   -2.39410200
 C                  3.43426300   -2.37730700    0.40130900
 H                  3.02695300   -2.75689600    1.34747900
 H                  4.03009900   -1.48759200    0.64501500
 C                  4.39100900   -3.45009800   -0.18847700
 H                  4.82564700   -3.08181000   -1.12273800
 H                  3.78971200   -4.33341800   -0.45071400
 C                  5.46372200   -3.85522100    0.78741000
 H                  5.09157400   -4.36861900    1.67715100
 C                  6.78988400   -3.64906100    0.71128700
 C                  7.49392600   -2.95024600   -0.42679100
 H                  8.23360000   -3.61654900   -0.89374600
 H                  6.81647400   -2.60124100   -1.21034700
 H                  8.05536400   -2.08045900   -0.05620000
 C                  7.71090400   -4.12687100    1.80977900
 H                  8.46247800   -4.82850900    1.41923100
 H                  8.27146800   -3.28906300    2.24965500
 H                  7.16401000   -4.62935300    2.61493800
 B                  3.38789300    0.16060000   -1.57511300
 O                  4.06070100    0.78703000   -2.59819900
 O                  3.41835000    0.87608600   -0.40137000
 C                  4.38899100    2.13840100   -2.15585700
 C                  4.33254700    2.00042800   -0.58383900
 C                  5.75611700    2.51244000   -2.72464600
 C                  3.31112600    3.06670000   -2.72860000
 C                  5.66928200    1.58305300    0.04229300
 C                  3.76652800    3.21144000    0.15302500
 H                  5.70079900    2.55019900   -3.81825800
 H                  6.06870500    3.50143500   -2.37021300
 H                  6.52573500    1.78580800   -2.45143900
 H                  3.51252200    4.11546700   -2.48502300
 H                  3.29965400    2.96677600   -3.81941900
 H                  2.31492400    2.80592700   -2.35775700
 H                  6.40408700    2.39420000    0.00053500
 H                  5.50632100    1.32571500    1.09445500
 H                  6.09284900    0.70588700   -0.45830400
 H                  3.74256900    3.00929000    1.22981200
 H                  4.39659400    4.09378600   -0.00861300
 H                  2.74935400    3.44557700   -0.16969900
 H                 -0.08668200   -1.99088500   -2.05577500
 H                 -0.91741400   -3.01944200   -0.85435200
 H                 -0.96770100   -1.19202500    1.31027800
 Cl                -0.29867200    0.89482200   -2.17591300
 H                  0.91001300   -2.95338200    0.69596100
 
102
3N   SCF Done:  E(RM06) =   -3054.63422274
 Ir                 0.67595500   -0.03749200   -0.30125900
 P                  1.37448700   -1.81258500    1.06041300
 P                  2.97315200    0.39294700   -0.61719500
 C                  0.48646900   -3.42474700    1.00543000
 C                  1.08297100   -4.60821500    0.54804900
 C                  0.36371800   -5.80710400    0.54544100
 C                 -0.95509900   -5.83802300    1.00019500
 C                 -1.55659200   -4.66286800    1.46040300
 C                 -0.84204400   -3.46505600    1.46144300
 C                  1.53091100   -1.53882100    2.88746100
 C                  1.00403000   -0.39470700    3.50253800
 C                  1.12067400   -0.21026100    4.88412800
 C                  1.76523500   -1.16805200    5.66745000
 C                  2.28754600   -2.31757000    5.06617600
 C                  2.16728800   -2.50379500    3.68929600
 C                  3.12440400   -2.17395600    0.53065700
 C                  3.90959200   -0.85849800    0.42406300
 C                  3.55053300    2.02621200    0.03789600
 C                  4.01540900    3.03930800   -0.81428800
 C                  4.39363000    4.28377900   -0.30158700
 C                  4.31800100    4.53312000    1.06896400
 C                  3.85131900    3.53240900    1.92651900
 C                  3.46402900    2.29353100    1.41572900
 C                  3.75698400    0.31919000   -2.28500400
 C                  2.96324600    0.45710100   -3.43274800
 C                  3.54661200    0.45759900   -4.70259000
 C                  4.92822700    0.31449600   -4.84065600
 C                  5.72904500    0.18026900   -3.70295700
 C                  5.14884200    0.18759400   -2.43380300
 H                  4.05049900   -0.41941100    1.41746500
 H                  4.90478700   -1.04248700    0.00917700
 H                  3.62185400   -2.86200500    1.22205000
 H                  3.06323000   -2.65652500   -0.45026500
 H                  3.08544000    1.53811500    2.09851700
 H                  3.78460400    3.71679900    2.99563400
 H                  4.61660100    5.49910300    1.46741600
 H                  4.75082100    5.05509500   -0.97900800
 H                  4.08688300    2.86418100   -1.88263800
 H                  1.88827800    0.54311700   -3.32998900
 H                  2.91726300    0.56093000   -5.58258800
 H                  5.38058500    0.30811200   -5.82894300
 H                  6.80612200    0.07342900   -3.80193900
 H                  5.79171200    0.10614300   -1.56208900
 H                 -2.58322400   -4.67794300    1.81672900
 H                 -1.51273200   -6.77080200    0.99602500
 H                  0.83886900   -6.71575600    0.18505400
 H                  2.10676800   -4.60861900    0.18924500
 H                 -1.31918000   -2.55735300    1.82134100
 H                  0.49976800    0.35358600    2.89972500
 H                  2.56317300   -3.41144300    3.24159700
 H                  2.78496600   -3.07184600    5.67025900
 H                  1.85782600   -1.02427500    6.74073400
 H                  0.70538000    0.68285200    5.34363300
 C                 -1.07916300    1.27896000   -0.53125400
 C                 -0.28375000    1.39975600   -1.70588900
 C                 -1.59173600   -0.01133700   -0.15853100
 H                 -1.98259200   -0.02990700    0.85977700
 C                 -2.33986200   -0.94398700   -1.09286600
 H                 -2.16963800   -1.98944100   -0.79972200
 H                 -1.94223800   -0.89004900   -2.11217200
 C                 -1.22680500    2.47023800    0.39777600
 H                 -0.33573600    3.10668300    0.33665800
 H                 -1.31660600    2.13088800    1.43638200
 C                 -2.47979900    3.30853700    0.03570900
 H                 -3.37013600    2.67916700    0.12714900
 H                 -2.40695400    3.59509600   -1.02403700
 C                 -2.57700900    4.55799000    0.87163900
 H                 -1.80692000    5.30239400    0.65688900
 C                 -3.45932700    4.85278400    1.84165900
 C                 -4.58026300    3.94846900    2.29286000
 H                 -5.55611000    4.43214200    2.14045700
 H                 -4.59547100    2.98656600    1.77470500
 H                 -4.50225600    3.74789600    3.37101700
 C                 -3.38716300    6.17011000    2.57822500
 H                 -4.32228900    6.73809000    2.46603700
 H                 -3.25000600    6.01325900    3.65807600
 H                 -2.56427500    6.79754300    2.21896100
 B                 -3.90189600   -0.72021200   -1.14614000
 O                 -4.72947200   -1.54443300   -1.87357200
 O                 -4.58825200    0.27861700   -0.49447900
 C                 -6.05718700   -0.94101900   -1.89433400
 C                 -6.01705100    0.00367800   -0.63120000
 C                 -6.17515600   -0.18203200   -3.22218800
 C                 -7.09747000   -2.05722300   -1.83647500
 C                 -6.75648900    1.32961800   -0.79108000
 C                 -6.45471100   -0.68905100    0.66518500
 H                 -5.99908500   -0.87975800   -4.04781700
 H                 -7.17132300    0.25454300   -3.35096500
 H                 -5.43295700    0.62003300   -3.29529900
 H                 -8.11140900   -1.64361100   -1.78973200
 H                 -7.02699500   -2.67291700   -2.73994200
 H                 -6.94727300   -2.70921900   -0.97215600
 H                 -7.82490700    1.15899700   -0.96627200
 H                 -6.65825000    1.92220500    0.12518200
 H                 -6.35855300    1.92073400   -1.61978700
 H                 -6.21360300   -0.04169200    1.51519700
 H                 -7.53333500   -0.87843500    0.67614800
 H                 -5.93433800   -1.64199100    0.80824200
 H                 -0.48581100    0.78880100   -2.58129500
 H                  0.17100100    2.36682900   -1.91165200
 H                  0.81886500    0.93263900    0.93287700
 Cl                 0.66910900   -1.79894000   -2.23123000
 
98
2-2A   SCF Done:  E(RM06) =   -1925.59948879  
 C                 -0.41779600    0.16949800    2.93564900
 C                 -0.49916700    0.50735100    4.29468100
 C                 -1.43471000   -0.13147800    5.09530200
 C                 -2.27340500   -1.08414100    4.50237200
 C                 -2.14696300   -1.35720900    3.14611500
 N                 -1.23201200   -0.76107500    2.35373300
 H                 -1.51757300    0.10430300    6.15205100
 H                  0.17244500    1.26082500    4.69541000
 H                 -3.02673800   -1.60809200    5.08233900
 H                 -2.80458900   -2.06641200    2.66254500
 C                  0.51366600    0.77947300    2.02401500
 H                  1.17321800    1.57136500    2.37088300
 N                  0.50207000    0.35646500    0.79477000
 C                  1.38334400    1.03239500   -0.19901200
 H                  1.72410400    0.22953200   -0.85422600
 C                  2.64154900    1.66961000    0.40690300
 C                  2.72315800    3.02829300    0.72311600
 C                  3.75352300    0.84984800    0.66251300
 C                  3.88571700    3.57512600    1.29197200
 H                  1.87992100    3.68161100    0.51581900
 C                  4.92428800    1.36310300    1.22531800
 H                  3.70407600   -0.20823400    0.41616000
 C                  4.97174000    2.73155200    1.53666700
 H                  5.87905000    3.14600900    1.97334400
 C                  0.58769000    2.00343000   -1.07366800
 C                  0.97032400    2.16367700   -2.40915800
 C                 -0.46768600    2.77581700   -0.57372900
 C                  0.31929300    3.07734200   -3.24882400
 H                  1.79064000    1.56808800   -2.80573200
 C                 -1.13434800    3.70142600   -1.38574100
 H                 -0.78630600    2.65295600    0.45770200
 C                 -0.72806900    3.83954200   -2.72003200
 H                 -1.24309400    4.55240500   -3.36201100
 C                  6.11768900    0.47502300    1.49152400
 H                  7.00666700    0.82832100    0.95333400
 H                  6.37539300    0.46138700    2.55852400
 H                  5.92579400   -0.55698800    1.18053700
 C                  3.95460000    5.05076200    1.61150300
 H                  3.93458500    5.65701800    0.69622100
 H                  3.10129400    5.36934800    2.22316400
 H                  4.87127500    5.30043300    2.15581200
 C                 -2.25663900    4.55009000   -0.83296300
 H                 -1.92610500    5.58291600   -0.65535900
 H                 -3.10188900    4.60063500   -1.52953000
 H                 -2.62612000    4.15455700    0.11915300
 C                  0.72230200    3.20953600   -4.69936600
 H                  1.81004200    3.14913000   -4.82167900
 H                  0.28459400    2.40569700   -5.30699800
 H                  0.38485700    4.16121100   -5.12402600
 Fe                -0.86991800   -1.03434800    0.39854200
 C                  0.37127900   -2.48912100   -0.46812500
 C                 -0.16135900   -1.66313300   -1.50154600
 H                  0.54853100   -1.09777000   -2.10448600
 H                 -1.05448700   -1.95176300   -2.04813600
 C                 -0.56003300   -3.03648100    0.44800100
 H                 -0.20740000   -3.54461000    1.34448500
 C                 -1.96640100   -2.79013700    0.19990500
 H                 -2.34468000   -3.02625800   -0.79459400
 H                 -2.64423800   -3.13764300    0.97815700
 C                  1.85576200   -2.68283800   -0.25503100
 H                  2.07416800   -2.80863800    0.81433300
 H                  2.40653600   -1.79926100   -0.59678400
 B                 -2.83532300   -0.70456200   -0.23165400
 O                 -3.35478900   -0.88355700   -1.52001800
 O                 -3.86657800   -0.41486800    0.67037800
 C                 -4.74422500   -0.48474600   -1.51757800
 C                 -5.13718900   -0.61920400    0.00496800
 C                 -4.79732500    0.96194000   -2.03329600
 C                 -5.51723600   -1.39764400   -2.47019600
 C                 -6.12036700    0.43462500    0.51674000
 C                 -5.64902900   -2.01837800    0.37994300
 H                 -4.33298800    1.00108700   -3.02457300
 H                 -5.82562700    1.33025600   -2.12301300
 H                 -4.23958900    1.63884800   -1.37799000
 H                 -6.58857200   -1.16409600   -2.45991400
 H                 -5.15273400   -1.25320200   -3.49354100
 H                 -5.38921800   -2.45312400   -2.21571000
 H                 -7.08211500    0.36509700   -0.00533300
 H                 -6.30756700    0.27604500    1.58504600
 H                 -5.72984200    1.44791500    0.39244500
 H                 -5.71820900   -2.09346900    1.47107000
 H                 -6.64540200   -2.20866900   -0.03454400
 H                 -4.97498100   -2.80493000    0.02790800
 H                 -1.81119000    0.11836800   -0.17153500
 C                  2.39571900   -3.91226900   -1.03151900
 H                  2.18154000   -3.78062200   -2.09727000
 H                  1.82892200   -4.79793000   -0.70743200
 C                  3.86195300   -4.14639800   -0.78236600
 H                  4.10622300   -4.39800600    0.25253400
 C                  4.88580100   -4.07106700   -1.65001900
 C                  4.75548500   -3.73678000   -3.11634700
 H                  5.14136500   -4.55852100   -3.73679500
 H                  3.72700300   -3.53777800   -3.42768400
 H                  5.35959400   -2.85295000   -3.36685300
 C                  6.30278800   -4.33719400   -1.19722300
 H                  6.74605000   -5.17541500   -1.75448000
 H                  6.94922500   -3.46727600   -1.38434300
 H                  6.35483100   -4.57563100   -0.12941600
 
98
2-TS2F   SCF Done:  E(RM06) =   -1925.58120517  
 C                  0.34522900   -0.52602500    2.43702800
 C                  0.40252300   -0.57717800    3.84478800
 C                  0.67573400   -1.77718200    4.47147100
 C                  0.87680800   -2.91884600    3.67058700
 C                  0.79959900   -2.80480900    2.29421800
 N                  0.55472600   -1.63540600    1.65341000
 H                  0.72683800   -1.84240400    5.55432800
 H                  0.22546700    0.33259000    4.41138700
 H                  1.08883800   -3.88630300    4.11509000
 H                  0.93165100   -3.67555600    1.66259200
 C                  0.06079800    0.64422500    1.68259200
 H                 -0.06141000    1.60932500    2.16527200
 N                 -0.02040900    0.48780400    0.37622400
 C                 -0.29512800    1.70797500   -0.43638700
 H                  0.10491800    1.48174300   -1.42412000
 C                  0.48064200    2.93836500    0.06612100
 C                 -0.12853200    4.01802200    0.70772500
 C                  1.87149700    2.97326100   -0.13615200
 C                  0.62313200    5.11953100    1.15443600
 H                 -1.20386400    4.01944800    0.86064500
 C                  2.64566000    4.05119000    0.29515900
 H                  2.35704900    2.13859700   -0.63671600
 C                  2.00237600    5.11990100    0.94235600
 H                  2.59344700    5.96910100    1.28161600
 C                 -1.78705200    1.97871000   -0.63391300
 C                 -2.20842900    2.46945300   -1.87466300
 C                 -2.73321800    1.83352000    0.38972600
 C                 -3.54502800    2.82110800   -2.10835400
 H                 -1.48093700    2.58796800   -2.67594400
 C                 -4.07344800    2.18881800    0.19251000
 H                 -2.43044400    1.43900600    1.35509100
 C                 -4.46267500    2.67979600   -1.06211600
 H                 -5.50337100    2.95488000   -1.22640800
 C                  4.13967100    4.08186800    0.06995400
 H                  4.43179400    4.93262400   -0.55948700
 H                  4.68423300    4.18416900    1.01737100
 H                  4.48984900    3.16738400   -0.41986400
 C                 -0.06349300    6.27715500    1.84215400
 H                 -0.79439700    6.75819400    1.17918100
 H                 -0.61202500    5.94575600    2.73323400
 H                  0.65603600    7.04041100    2.15626100
 C                 -5.08006500    2.07134800    1.31466400
 H                 -6.01204600    1.60527000    0.97298700
 H                 -4.68722600    1.47603400    2.14534100
 H                 -5.34629800    3.05972300    1.71406400
 C                 -3.98203700    3.31737400   -3.46727300
 H                 -4.09114900    2.48598400   -4.17703400
 H                 -4.94722600    3.83241300   -3.41477000
 H                 -3.24961500    4.01127200   -3.89634400
 Fe                 0.32053400   -1.29342200   -0.26851300
 C                  1.49777400   -0.73624400   -1.89353400
 C                  0.17964600   -0.95023200   -2.36247700
 H                 -0.36430400   -0.10561700   -2.77798700
 H                 -0.12622300   -1.90598700   -2.77468300
 C                  2.14471100   -1.73823300   -1.11832000
 C                  1.40293500   -2.97533100   -0.98175900
 H                  1.00853700   -3.44838400   -1.88301500
 H                  1.81224300   -3.70466400   -0.28354600
 C                  3.49800700   -1.53167000   -0.48051900
 H                  3.51776500   -2.01577600    0.50514500
 H                  3.67261400   -0.46134800   -0.31069900
 B                 -1.56399600   -2.04143400   -0.33564500
 O                 -2.22818900   -2.58638100   -1.43266900
 O                 -2.38765300   -2.06417700    0.78480500
 C                 -3.62349700   -2.79440700   -1.08943700
 C                 -3.57364700   -2.85066700    0.48361400
 C                 -4.40698800   -1.59327300   -1.63559100
 C                 -4.10347200   -4.07595400   -1.77113400
 C                 -4.77145400   -2.22602700    1.19664000
 C                 -3.32031700   -4.26132000    1.03570800
 H                 -4.23306900   -1.51659600   -2.71456000
 H                 -5.48523600   -1.70244400   -1.47222100
 H                 -4.07669300   -0.65756100   -1.17580800
 H                 -5.13985100   -4.30502000   -1.49551600
 H                 -4.06721500   -3.94965100   -2.85915100
 H                 -3.47814400   -4.93465700   -1.51275500
 H                 -5.69697100   -2.76319300    0.95665600
 H                 -4.62467300   -2.28068700    2.28145800
 H                 -4.90000400   -1.17501600    0.92718700
 H                 -3.10048900   -4.19058500    2.10660800
 H                 -4.19190300   -4.91340600    0.90910800
 H                 -2.46143300   -4.73353900    0.54695800
 H                 -0.09262500   -2.77129500   -0.46435200
 C                  4.66316000   -2.09836700   -1.33468200
 H                  4.65874900   -1.60817100   -2.31420200
 H                  4.46234900   -3.16464500   -1.52069800
 C                  5.99552600   -1.95905300   -0.64853600
 H                  6.07555300   -2.51468600    0.28893200
 C                  7.06673600   -1.23976800   -1.02482400
 C                  7.15247100   -0.40471700   -2.27946900
 H                  7.97567900   -0.75164500   -2.92063100
 H                  6.23646700   -0.41885500   -2.87541700
 H                  7.37650800    0.64282700   -2.03185300
 C                  8.32043600   -1.22324400   -0.18133500
 H                  9.18627600   -1.59217500   -0.75046300
 H                  8.57266300   -0.20035900    0.13430800
 H                  8.21864900   -1.83999900    0.71810000
 H                  1.94774200    0.25485800   -1.92152300
 
98
2-TS2E-8   SCF Done:  E(RM06) =   -1925.58230766  
 C                  0.53347300    0.06384300    2.32035100
 C                  0.72758700    0.12542200    3.71343200
 C                  1.44138100   -0.87327900    4.34776100
 C                  1.94090100   -1.92929300    3.56194700
 C                  1.71080000   -1.93736300    2.19809800
 N                  1.02898400   -0.96016500    1.54620300
 H                  1.60706300   -0.84932100    5.42061200
 H                  0.30950200    0.96330000    4.26408000
 H                  2.49953700   -2.74539300    4.00996500
 H                  2.06594200   -2.75398600    1.58439800
 C                 -0.18860300    1.03672000    1.57177900
 H                 -0.61872200    1.90904800    2.05700000
 N                 -0.28140000    0.82067600    0.28231700
 C                 -1.03585300    1.80638600   -0.53956000
 H                 -0.55949700    1.77425100   -1.52061200
 C                 -0.87738100    3.25281300   -0.04824000
 C                 -1.87324700    3.93734500    0.65036000
 C                  0.33522800    3.91138600   -0.31546200
 C                 -1.67654200    5.25843400    1.08977300
 H                 -2.82361600    3.45073200    0.85153200
 C                  0.56220700    5.22168300    0.10816600
 H                  1.11502100    3.38632200   -0.86398600
 C                 -0.45887900    5.88214900    0.81225100
 H                 -0.29803600    6.90673600    1.14371700
 C                 -2.49217800    1.39062800   -0.75087300
 C                 -3.08860500    1.65698900   -1.98751300
 C                 -3.26522100    0.80521400    0.26100100
 C                 -4.43594100    1.35383800   -2.22984000
 H                 -2.49651800    2.11380400   -2.77895600
 C                 -4.61576200    0.50064700    0.05401500
 H                 -2.81352600    0.57470600    1.22138800
 C                 -5.18446300    0.77942600   -1.19761400
 H                 -6.23234300    0.53979800   -1.37080200
 C                  1.86943700    5.92261600   -0.18039600
 H                  1.70832500    6.86339800   -0.72206000
 H                  2.39970100    6.17510000    0.74718500
 H                  2.53463700    5.29671500   -0.78426100
 C                 -2.77234900    5.97994200    1.84011900
 H                 -3.68817900    6.04951300    1.23913900
 H                 -3.03821600    5.45259900    2.76545100
 H                 -2.47046800    6.99731300    2.10978100
 C                 -5.45427700   -0.09723700    1.16061400
 H                 -6.13910000    0.64847300    1.58756500
 H                 -6.07341900   -0.92474500    0.79397000
 H                 -4.82961900   -0.47573800    1.97627300
 C                 -5.05166100    1.63000000   -3.58222000
 H                 -4.86149900    2.66055800   -3.90675200
 H                 -4.63293500    0.96928300   -4.35300400
 H                 -6.13562600    1.47556700   -3.56749200
 Fe                 0.61983000   -0.81911300   -0.33957600
 C                  1.76635200   -0.02425800   -1.84330700
 C                  0.51085000   -0.45249100   -2.41573000
 H                 -0.11876000    0.32408600   -2.84500100
 H                  0.49512300   -1.36392000   -3.01336600
 C                  2.53702600   -0.98242000   -1.13709000
 C                  1.95571800   -2.28832800   -1.03460200
 H                  1.51923900   -2.76480500   -1.90808500
 H                  2.45892800   -3.00010300   -0.38102600
 C                  3.82471800   -0.59609200   -0.44685100
 H                  3.88486100   -1.09363300    0.52989300
 H                  3.84317900    0.48496300   -0.25558500
 B                 -0.65147300   -2.36981200   -0.25531700
 O                 -0.87436000   -3.36116900   -1.21585700
 O                 -1.38430400   -2.65111500    0.89406700
 C                 -1.95531300   -4.21899400   -0.77031500
 C                 -1.93811700   -3.99137400    0.78629900
 C                 -3.23901400   -3.71588100   -1.44677600
 C                 -1.66089900   -5.64932600   -1.22271000
 C                 -3.30742800   -4.00776300    1.46386300
 C                 -0.98019600   -4.93447100    1.52804700
 H                 -3.09704400   -3.72879300   -2.53309000
 H                 -4.10145900   -4.34906200   -1.20944200
 H                 -3.46955500   -2.68765200   -1.15110100
 H                 -2.42553200   -6.34451400   -0.85588500
 H                 -1.66302800   -5.69735300   -2.31762200
 H                 -0.68329600   -5.99334600   -0.87485700
 H                 -3.78928000   -4.98697200    1.35599500
 H                 -3.19146500   -3.80828500    2.53540300
 H                 -3.97305800   -3.24569900    1.05050700
 H                 -0.85861400   -4.58209600    2.55812800
 H                 -1.36237000   -5.96100000    1.56155800
 H                  0.00840300   -4.94929700    1.05776400
 H                 -0.50723000   -1.08520400   -1.35139100
 C                  5.07647700   -0.98215400   -1.27678800
 H                  5.02810200   -0.48277100   -2.25033400
 H                  5.03019900   -2.06285900   -1.47971800
 C                  6.35982600   -0.66739600   -0.55620300
 H                  6.48548700   -1.20299300    0.38790800
 C                  7.33984600    0.18030700   -0.91290200
 C                  7.35103800    1.01043300   -2.17377500
 H                  8.22735400    0.76536700   -2.79117100
 H                  6.45965400    0.87610400   -2.79178600
 H                  7.43483700    2.07971600   -1.93193900
 C                  8.55859600    0.36415000   -0.03861100
 H                  9.47936100    0.10679200   -0.58237100
 H                  8.66811900    1.41310200    0.27335500
 H                  8.51443000   -0.25469700    0.86409100
 H                  2.05583000    1.02406100   -1.83773400
 
98
2-3E  SCF Done:  E(RM06) =   -1925.58891534 
 C                  0.53763500    0.28742900    2.30776700
 C                  0.75817100    0.39437200    3.69629400
 C                  1.64710800   -0.46191300    4.31449600
 C                  2.29714100   -1.43276900    3.52519200
 C                  2.04022900   -1.49437200    2.16890100
 N                  1.19191400   -0.64607300    1.53202500
 H                  1.83402600   -0.39787100    5.38235400
 H                  0.21724500    1.15341100    4.25442200
 H                  2.99086800   -2.14150900    3.96679800
 H                  2.50354600   -2.24974300    1.54933300
 C                 -0.37684200    1.07939100    1.56618300
 H                 -0.96420500    1.86268600    2.03608700
 N                 -0.46379400    0.79032100    0.28151400
 C                 -1.46023900    1.53906100   -0.53115600
 H                 -1.09495200    1.47588700   -1.55676600
 C                 -1.49872200    3.03618700   -0.18739100
 C                 -2.52835000    3.62343500    0.54964000
 C                 -0.43945500    3.84503300   -0.63286200
 C                 -2.51363300    4.99622100    0.85354600
 H                 -3.36386000    3.01712600    0.88850700
 C                 -0.39547100    5.21058100   -0.34797300
 H                  0.36612000    3.39488400   -1.20940800
 C                 -1.44477100    5.77111700    0.40002700
 H                 -1.42566300    6.83600300    0.62648500
 C                 -2.84176200    0.88098800   -0.52844200
 C                 -3.61753000    0.97635500   -1.69336400
 C                 -3.38323600    0.24259700    0.59028400
 C                 -4.91320100    0.45512000   -1.75280000
 H                 -3.20294800    1.47071000   -2.57013000
 C                 -4.68550100   -0.28211200    0.56586500
 H                 -2.79225300    0.14065800    1.49588500
 C                 -5.43444200   -0.16816600   -0.60944600
 H                 -6.44288500   -0.57767600   -0.63995400
 C                  0.74455100    6.07550100   -0.83361800
 H                  0.38646900    6.87488300   -1.49538600
 H                  1.26133800    6.56201200    0.00358300
 H                  1.48461700    5.48864200   -1.38760900
 C                 -3.64373600    5.60975400    1.64782500
 H                 -4.60097500    5.51293800    1.11912500
 H                 -3.76554500    5.11448100    2.61965800
 H                 -3.47090200    6.67485000    1.83373600
 C                 -5.26868400   -0.93541700    1.79823600
 H                 -5.66537000   -0.18525500    2.49657200
 H                 -6.09298300   -1.61006000    1.54298100
 H                 -4.51217700   -1.51198100    2.34274600
 C                 -5.72703800    0.53535500   -3.02370100
 H                 -5.31407300    1.27444200   -3.71843300
 H                 -5.74633100   -0.43140400   -3.54510100
 H                 -6.76862900    0.80877000   -2.81696200
 Fe                 0.76462900   -0.56820200   -0.32297300
 C                  1.90705300    0.41293000   -1.76032400
 C                  0.76278200   -0.01236000   -2.63574300
 H                  0.25068500    0.84218100   -3.08341000
 H                  1.05197600   -0.71565500   -3.42837500
 C                  2.70720900   -0.56175500   -1.13933400
 C                  2.19819900   -1.90033900   -1.11712700
 H                  1.76780900   -2.32551800   -2.02131300
 H                  2.74830300   -2.63310500   -0.52836500
 C                  3.95523200   -0.15572600   -0.38569200
 H                  4.03439000   -0.72331500    0.54909100
 H                  3.90197500    0.90513600   -0.10925100
 B                 -0.20642400   -2.30052700   -0.21507100
 O                 -0.75815200   -2.92423200   -1.34066100
 O                 -0.41736400   -3.09028900    0.91347700
 C                 -1.53141600   -4.07846000   -0.91784900
 C                 -0.91654100   -4.38961000    0.49821500
 C                 -3.00239300   -3.64535200   -0.86249900
 C                 -1.35949900   -5.18464100   -1.95941700
 C                 -1.91245400   -4.88442000    1.54677700
 C                  0.28978700   -5.33883200    0.44390000
 H                 -3.29948200   -3.26362700   -1.84541900
 H                 -3.66526100   -4.48003000   -0.60653000
 H                 -3.15341900   -2.84185600   -0.13611000
 H                 -1.88069000   -6.10020600   -1.65442400
 H                 -1.78719200   -4.85982900   -2.91492000
 H                 -0.30656400   -5.42503500   -2.12906200
 H                 -2.35830500   -5.84130000    1.24942100
 H                 -1.39664100   -5.03789900    2.50164500
 H                 -2.71721200   -4.16361400    1.71321800
 H                  0.77775300   -5.35137700    1.42485900
 H                 -0.00625600   -6.36521300    0.19890900
 H                  1.02665400   -5.00602400   -0.29441500
 H                 -0.04113200   -0.58963200   -2.07712300
 C                  5.24053200   -0.39563000   -1.21907400
 H                  5.18471800    0.19079100   -2.14242500
 H                  5.25840600   -1.45303500   -1.52348700
 C                  6.49015500   -0.08614200   -0.43865000
 H                  6.64049600   -0.72487500    0.43500800
 C                  7.41224400    0.86476300   -0.66570300
 C                  7.38007600    1.84650900   -1.81187900
 H                  8.27637500    1.73948500   -2.43985900
 H                  6.50478900    1.73414600   -2.45662900
 H                  7.38984200    2.87947200   -1.43557700
 C                  8.60347500    1.01954400    0.25110900
 H                  9.54715600    0.89646200   -0.30027300
 H                  8.63450200    2.02567300    0.69410600
 H                  8.59107100    0.28996900    1.06802400
 H                  2.20384300    1.45790300   -1.75173900
 
98
2-TS2A  SCF Done:  E(RM06) =   -1925.54775269 
 C                  0.06824800   -0.68351500    2.58787400
 C                  0.15364600   -0.83888900    3.97826400
 C                 -0.54941100   -1.86976700    4.58825800
 C                 -1.31517000   -2.72255300    3.78319900
 C                 -1.36028300   -2.50342200    2.41102200
 N                 -0.69559500   -1.50003800    1.80247900
 H                 -0.49894600   -2.01627300    5.66306400
 H                  0.77259800   -0.15667500    4.55364700
 H                 -1.87036700   -3.55160200    4.21063700
 H                 -1.94102600   -3.14863900    1.76150700
 C                  0.80749700    0.30488300    1.83918900
 H                  1.51200900    0.96087200    2.34460200
 N                  0.62860000    0.31175200    0.55271600
 C                  1.43046500    1.24596900   -0.28928500
 H                  1.66496500    0.64810600   -1.17281000
 C                  2.77109100    1.67160500    0.33896000
 C                  3.06162600    2.99097300    0.69959400
 C                  3.75273700    0.68611000    0.53899500
 C                  4.30518400    3.33918100    1.25142700
 H                  2.32173800    3.77057600    0.54798700
 C                  4.99883900    1.00264400    1.08832400
 H                  3.51833600   -0.34188800    0.27418800
 C                  5.25881900    2.33576200    1.44032900
 H                  6.22520200    2.59359400    1.87031100
 C                  0.58511800    2.42761200   -0.75876800
 C                  0.64287400    2.81572500   -2.09896600
 C                 -0.19702700    3.17916300    0.13103100
 C                 -0.06102300    3.93718900   -2.56542500
 H                  1.24791800    2.23818300   -2.79536700
 C                 -0.91084700    4.30108000   -0.30151400
 H                 -0.25590600    2.88467500    1.17594800
 C                 -0.82869500    4.66780100   -1.65424200
 H                 -1.37874200    5.54072500   -2.00203100
 C                  6.05254000   -0.06482400    1.27993200
 H                  6.56098100   -0.29807600    0.33424100
 H                  6.82151300    0.25477800    1.99179900
 H                  5.61543400   -0.99915500    1.65040000
 C                  4.59680500    4.77513800    1.62323600
 H                  3.83276800    5.17858200    2.29986000
 H                  5.56861300    4.87131000    2.11882400
 H                  4.60978600    5.42224500    0.73623100
 C                 -1.76738500    5.09677000    0.65659800
 H                 -1.57800900    4.81012400    1.69647900
 H                 -1.58067400    6.17363500    0.56294300
 H                 -2.83636600    4.93907900    0.45982700
 C                  0.01027900    4.33134400   -4.02259200
 H                 -0.51657100    5.27298400   -4.20898200
 H                  1.04906800    4.45460300   -4.35394400
 H                 -0.44079300    3.56361800   -4.66487200
 Fe                -0.68928200   -0.96580000   -0.12107100
 C                 -2.88143300   -0.67613800   -0.45124700
 C                 -2.51887900    0.59208200   -0.06934300
 H                 -2.96374100    1.02785300    0.82342900
 H                 -1.95165400    1.26339900   -0.69691400
 C                 -2.10699500   -1.38656400   -1.48673700
 C                 -1.03701700   -0.61688600   -2.12410800
 H                 -0.50465700   -1.14148600   -2.91732600
 H                 -1.26205800    0.41541500   -2.39719200
 B                  0.75260700   -2.19272400   -0.74339100
 O                  0.54610600   -3.30878300   -1.57012200
 O                  2.12500800   -2.08352100   -0.47155200
 C                  1.76907700   -4.07516800   -1.67491600
 C                  2.86231700   -3.00368400   -1.32363500
 C                  1.67929100   -5.21180500   -0.64435500
 C                  1.86217100   -4.66426000   -3.08278200
 C                  4.06679600   -3.53830200   -0.54914500
 C                  3.34349400   -2.20461400   -2.54382500
 H                  0.77784900   -5.80188200   -0.84380700
 H                  2.54329800   -5.88415800   -0.69565500
 H                  1.60477900   -4.81894900    0.37518700
 H                  2.80625200   -5.20390300   -3.22571400
 H                  1.04350800   -5.37610800   -3.23938600
 H                  1.78407200   -3.89140100   -3.85195900
 H                  4.59715900   -4.30465400   -1.12740600
 H                  4.77463400   -2.72598900   -0.34939700
 H                  3.77228200   -3.97114800    0.41064800
 H                  3.95110600   -1.35892100   -2.20372000
 H                  3.95914300   -2.81486700   -3.21446500
 H                  2.50036900   -1.80430900   -3.11610000
 H                 -1.36594500   -2.28446100   -0.63757000
 C                 -3.96408800   -1.44738900    0.27290200
 H                 -4.07870300   -1.06904700    1.29581200
 C                 -5.34265900   -1.38201200   -0.44475800
 H                 -6.00631700   -2.10505000    0.04082200
 H                 -5.20691300   -1.73397000   -1.47870700
 C                 -5.96076900   -0.00959200   -0.46836400
 H                 -5.39812400    0.73258000   -1.03591100
 C                 -7.09719800    0.40365600    0.11894100
 C                 -8.01530300   -0.46342400    0.94634200
 C                 -7.55971800    1.83554600   -0.02144700
 H                 -9.02308500   -0.49006500    0.50726500
 H                 -7.66852000   -1.49488100    1.04829100
 H                 -8.13187900   -0.04736700    1.95739900
 H                 -8.55377000    1.88709400   -0.48939200
 H                 -7.65677800    2.31939900    0.96146400
 H                 -6.86901300    2.43231700   -0.62667200
 H                 -3.67644500   -2.50432000    0.34431400
 H                 -2.59211700   -2.25019000   -1.95377900
 
98
2-TS2B-7  SCF Done:  E(RM06) =   -1925.54508039 
 C                  0.24891800   -0.35036200    2.86819200
 C                  0.49675700   -0.40502600    4.25891800
 C                 -0.45824200    0.04968700    5.14278500
 C                 -1.66759900    0.57100400    4.62775400
 C                 -1.86226800    0.60248600    3.26165900
 N                 -0.94440300    0.14335800    2.37318300
 H                 -0.28394600    0.01636200    6.21433700
 H                  1.44551600   -0.80561000    4.60478100
 H                 -2.44073800    0.95255000    5.28711700
 H                 -2.77044700    1.01202900    2.83415300
 C                  1.15091500   -0.73706300    1.84932600
 H                  2.13381000   -1.14099400    2.06696600
 N                  0.70637100   -0.54250300    0.61116300
 C                  1.60205500   -0.81407200   -0.54147500
 H                  0.92828600   -1.06063900   -1.36926800
 C                  2.50533500   -2.04103400   -0.33776700
 C                  3.82203700   -1.93321400    0.13562700
 C                  1.99820500   -3.31112400   -0.62628200
 C                  4.61711900   -3.06699700    0.33308600
 H                  4.24176700   -0.95268400    0.34114300
 C                  2.77017900   -4.46765700   -0.44179200
 H                  0.98136700   -3.40612000   -0.99986000
 C                  4.07520800   -4.32699200    0.03902200
 H                  4.68743300   -5.21590800    0.18282900
 C                  2.39837000    0.42115700   -0.97219900
 C                  2.75736800    0.54004500   -2.32186200
 C                  2.83762800    1.39337900   -0.06825600
 C                  3.55054500    1.59952500   -2.77495800
 H                  2.41854200   -0.21221800   -3.03215900
 C                  3.64632700    2.45992900   -0.48923600
 H                  2.54930800    1.32820300    0.97680300
 C                  3.99255000    2.54834600   -1.84246500
 H                  4.61519400    3.37570700   -2.17993900
 C                  2.19388000   -5.82911900   -0.75554500
 H                  2.94302900   -6.61878800   -0.63595400
 H                  1.35055000   -6.06588200   -0.09376200
 H                  1.81605500   -5.87715000   -1.78473200
 C                  6.03426800   -2.94431400    0.84428900
 H                  6.31143400   -1.89781200    1.00789600
 H                  6.16426400   -3.47813500    1.79473700
 H                  6.75396800   -3.37462400    0.13597900
 C                  4.15353200    3.47936300    0.50555300
 H                  3.52078400    3.51620800    1.39878500
 H                  5.17284200    3.23755400    0.83784100
 H                  4.18870300    4.48455300    0.06992700
 C                  3.90655600    1.73423300   -4.23769900
 H                  3.30445400    2.51410700   -4.72365200
 H                  4.95885800    2.01239900   -4.37066100
 H                  3.73234300    0.79918800   -4.78060500
 Fe                -1.06033500    0.05608900    0.48101100
 C                 -2.29218500   -1.57372900    0.02595800
 C                 -3.11354300   -0.41379100    0.27381300
 H                 -3.67308700   -0.00884900   -0.56884500
 H                 -3.68155600   -0.38272100    1.20360100
 C                 -2.17500800   -2.59264200    1.06837600
 H                 -2.52497600   -2.27372600    2.05123900
 C                 -1.71195500   -3.85489700    0.95685500
 H                 -1.35125600   -4.27200700    0.02023100
 H                 -1.67952800   -4.51222000    1.82188400
 C                 -2.01739100   -1.94882700   -1.42281800
 H                 -1.08299400   -2.51877900   -1.48790200
 H                 -1.86253700   -1.03636700   -2.02062200
 B                 -1.06646400    2.04525300    0.17632700
 O                 -1.34373700    2.58004000   -1.08194400
 O                 -0.80262300    3.05239800    1.09217800
 C                 -1.06408600    4.00936200   -1.05748800
 C                 -1.13430800    4.33384200    0.48411800
 C                  0.32881500    4.21196600   -1.66456700
 C                 -2.11085500    4.71680700   -1.91796400
 C                 -0.13250200    5.37771200    0.97457100
 C                 -2.54474400    4.70057300    0.96790500
 H                  0.34268000    3.78914600   -2.67505800
 H                  0.58879000    5.27416800   -1.73725300
 H                  1.09869600    3.70179800   -1.07981900
 H                 -1.97811100    5.80477800   -1.88385400
 H                 -2.00402500    4.39984200   -2.96156900
 H                 -3.12951100    4.48141800   -1.59866100
 H                 -0.31325800    6.35023800    0.50131100
 H                 -0.23655600    5.50775900    2.05774400
 H                  0.89846300    5.07824200    0.76990900
 H                 -2.55127300    4.72154100    2.06319000
 H                 -2.85786200    5.68673400    0.60724900
 H                 -3.28467700    3.96216900    0.64102700
 H                 -2.35494400    0.92396100    0.42830500
 C                 -3.12945400   -2.79516400   -2.11143500
 H                 -3.32306200   -3.68312600   -1.50308100
 H                 -2.71274600   -3.15580800   -3.06522300
 C                 -4.39900800   -2.04378400   -2.40779000
 H                 -4.27090700   -1.19859500   -3.08902400
 C                 -5.64533800   -2.29062000   -1.96841700
 C                 -6.02614400   -3.40877900   -1.02819500
 H                 -6.70426900   -4.11960900   -1.52297100
 H                 -5.16861900   -3.96937800   -0.64823000
 H                 -6.57519700   -3.01202300   -0.16255200
 C                 -6.80600800   -1.43257600   -2.41616200
 H                 -7.57371300   -2.03688900   -2.92149300
 H                 -7.30369800   -0.95839400   -1.55772700
 H                 -6.49107600   -0.64145400   -3.10534500
 
98
2-TS2D-2  SCF Done:  E(RM06) =   -1925.54174257 
 C                  0.39753300   -0.42548200    2.45954300
 C                  0.58395400   -0.53351700    3.85595900
 C                  0.84738300   -1.76589400    4.41682400
 C                  0.92085200   -2.89754400    3.57413800
 C                  0.73644300   -2.73893200    2.21439600
 N                  0.48865100   -1.53559300    1.64091600
 H                  0.98830500   -1.86773000    5.48904100
 H                  0.50882000    0.36275000    4.46522200
 H                  1.11247700   -3.88675600    3.97754000
 H                  0.77063400   -3.58399300    1.53542500
 C                  0.03763800    0.75380500    1.75473100
 H                 -0.10339700    1.70779500    2.25172000
 N                 -0.18008000    0.56559500    0.45822700
 C                 -0.72540500    1.64509800   -0.39594800
 H                 -0.51090700    1.32106100   -1.42061600
 C                 -0.02112900    2.99541200   -0.21581700
 C                 -0.41401800    3.91438200    0.76974800
 C                  1.03325000    3.33294500   -1.06866900
 C                  0.24557200    5.13738200    0.92291900
 H                 -1.25996700    3.68523400    1.41251400
 C                  1.71202700    4.55577200   -0.94525400
 H                  1.33014800    2.63757900   -1.85186400
 C                  1.30735600    5.44168500    0.05663900
 H                  1.82142500    6.39574000    0.16147300
 C                 -2.25072700    1.77961800   -0.29793300
 C                 -2.92016200    2.37902300   -1.37839900
 C                 -2.99333200    1.36925700    0.80898300
 C                 -4.30089700    2.57980800   -1.35946700
 H                 -2.34870700    2.69909700   -2.24774700
 C                 -4.38581600    1.56321600    0.86039800
 H                 -2.49939100    0.88339800    1.64486100
 C                 -5.02121000    2.16722000   -0.22576000
 H                 -6.09915400    2.31813900   -0.19659500
 C                  2.84701900    4.89734300   -1.88271200
 H                  3.25833600    5.88901200   -1.66784900
 H                  3.66482400    4.16994100   -1.80014900
 H                  2.51713000    4.89024400   -2.92959700
 C                 -0.17172700    6.11822100    1.99426300
 H                 -1.09908200    5.80454900    2.48459000
 H                  0.59965200    6.21284300    2.77028900
 H                 -0.33164400    7.12113600    1.57937400
 C                 -5.16675100    1.12321800    2.07767400
 H                 -4.97410300    0.06984900    2.31672100
 H                 -4.88704300    1.70708800    2.96477300
 H                 -6.24468500    1.24397100    1.92719600
 C                 -5.01358200    3.22174800   -2.52738000
 H                 -5.76531500    2.54696300   -2.95704800
 H                 -5.54163500    4.13407000   -2.22112600
 H                 -4.31287700    3.49235600   -3.32401200
 Fe                 0.29736900   -1.10820300   -0.19396200
 C                  2.26896700   -0.88384500   -0.83354300
 C                  1.83492500   -2.22364000   -1.13516700
 H                  1.64269100   -2.45455500   -2.18480400
 H                  2.29766100   -3.05867900   -0.61129200
 C                  3.22821500   -0.52023500    0.22568300
 C                  3.49173000    0.76956200    0.52782900
 H                  2.99535800    1.59254300    0.01989600
 H                  4.22985400    1.03583600    1.28010600
 C                  3.97906400   -1.62261600    0.95273200
 H                  3.28940900   -2.41614300    1.26201900
 H                  4.40896000   -1.21460600    1.87584200
 B                 -1.35214900   -2.18961500   -0.51537400
 O                 -1.90770700   -2.23671400   -1.79417300
 O                 -2.10226600   -2.94522300    0.37474200
 C                 -3.21540100   -2.87362400   -1.71032600
 C                 -3.09250600   -3.70321100   -0.37614100
 C                 -4.26158700   -1.75424900   -1.63899400
 C                 -3.42970600   -3.70471200   -2.97478600
 C                 -4.37148900   -3.78881300    0.45506900
 C                 -2.51213800   -5.11002900   -0.58163400
 H                 -4.14982300   -1.10385000   -2.51320100
 H                 -5.28276700   -2.15211200   -1.63894300
 H                 -4.12628000   -1.13762000   -0.74602100
 H                 -4.37589300   -4.25702300   -2.92702300
 H                 -3.47308600   -3.04324300   -3.84755100
 H                 -2.61863600   -4.41973400   -3.13597300
 H                 -5.16720500   -4.30277800   -0.09729300
 H                 -4.17859600   -4.35780600    1.37162200
 H                 -4.73315500   -2.79886300    0.74451300
 H                 -2.27477200   -5.54262700    0.39649700
 H                 -3.22160100   -5.77667400   -1.08452300
 H                 -1.58853500   -5.08069400   -1.16960400
 H                  0.41767800   -2.58450200   -0.71290400
 C                  5.11884300   -2.26977600    0.11832700
 H                  4.71076400   -2.67089100   -0.81446800
 H                  5.48890700   -3.13428700    0.69156400
 C                  6.27279900   -1.33912900   -0.14399800
 H                  6.74374600   -0.94779000    0.76103700
 C                  6.78794200   -0.94136900   -1.31935400
 C                  6.27833900   -1.36216900   -2.67661400
 H                  7.05991600   -1.89463900   -3.23816000
 H                  5.39903400   -2.00928500   -2.62948300
 H                  6.01327000   -0.48075100   -3.27765600
 C                  7.97308800   -0.00483600   -1.36540400
 H                  8.82061500   -0.46231600   -1.89687400
 H                  7.72815300    0.91755400   -1.91184000
 H                  8.31396400    0.27610400   -0.36307600
 H                  2.17334000   -0.15463300   -1.64054600
 
98
2-3A  SCF Done:  E(RM06) =   -1925.54744438 
 C                  0.62357300   -0.53919400    2.77589300
 C                  0.89471100   -0.96158100    4.08514800
 C                 -0.15547000   -1.36809900    4.89734000
 C                 -1.45511400   -1.34576500    4.36832800
 C                 -1.65318600   -0.91142400    3.06451400
 N                 -0.64606000   -0.50256400    2.26033700
 H                  0.02505900   -1.69992600    5.91537600
 H                  1.92120000   -0.96826400    4.44060800
 H                 -2.30794100   -1.66055300    4.96192500
 H                 -2.64614600   -0.88564700    2.62824300
 C                  1.62439100   -0.13744200    1.82422200
 H                  2.67727300   -0.12541700    2.09385000
 N                  1.19663000    0.16603900    0.62872900
 C                  2.16941000    0.60211100   -0.40555500
 H                  1.77908500    0.16826700   -1.32804500
 C                  3.58515100    0.04302600   -0.20974100
 C                  4.64365900    0.81164300    0.29098900
 C                  3.81787000   -1.29883900   -0.53855700
 C                  5.92130900    0.26176300    0.46131900
 H                  4.48024700    1.85557200    0.54336600
 C                  5.08320200   -1.87719200   -0.37668600
 H                  2.98787800   -1.89808400   -0.90630800
 C                  6.12237900   -1.08276300    0.12427200
 H                  7.11088800   -1.52055700    0.25312600
 C                  2.13895500    2.12227400   -0.57398000
 C                  2.39299000    2.65993700   -1.84082300
 C                  1.90644300    2.99438400    0.49661700
 C                  2.42072400    4.04396600   -2.05303800
 H                  2.57327200    1.98803000   -2.67804600
 C                  1.92039400    4.38414700    0.31531300
 H                  1.70639700    2.59368900    1.48693000
 C                  2.18265900    4.89131000   -0.96370300
 H                  2.19898300    5.96908000   -1.11578900
 C                  5.31474300   -3.32754700   -0.73492900
 H                  5.08476300   -3.52008600   -1.79077900
 H                  6.35494700   -3.62252700   -0.56090500
 H                  4.67410200   -3.99287400   -0.14197300
 C                  7.06449200    1.11162900    0.96696500
 H                  6.71096700    1.90396800    1.63617400
 H                  7.80278900    0.51103400    1.51010200
 H                  7.59260400    1.60164000    0.13711800
 C                  1.62951700    5.31434900    1.47074200
 H                  1.96714700    4.89070800    2.42345600
 H                  2.11907800    6.28549800    1.33781500
 H                  0.55138400    5.50506300    1.56556500
 C                  2.69897400    4.60189400   -3.42986800
 H                  2.68142900    5.69673500   -3.42925600
 H                  3.68166900    4.28224800   -3.80008400
 H                  1.95501500    4.25482400   -4.15829300
 Fe                -0.70655100    0.13747800    0.37490700
 C                 -3.09061200    0.62574200   -0.38276800
 C                 -2.59263700    1.32388000    0.67304600
 H                 -3.07866500    1.29949800    1.64569100
 H                 -1.82656100    2.09705900    0.54639500
 C                 -2.41666500    0.70188200   -1.74827000
 C                 -0.89840400    0.82355000   -1.51885700
 H                 -0.33451200    0.38818400   -2.35609700
 H                 -0.60293200    1.88618100   -1.47409900
 B                 -0.66862500   -1.64509400   -0.40457300
 O                 -1.82413700   -2.40118100   -0.65108500
 O                  0.45316500   -2.36417800   -0.84101900
 C                 -1.44448200   -3.74128900   -1.05916800
 C                  0.01423300   -3.52008900   -1.60283500
 C                 -1.49772700   -4.62679000    0.19494300
 C                 -2.45396900   -4.24608500   -2.08995200
 C                  0.98049200   -4.67693100   -1.34703700
 C                  0.05692400   -3.13046000   -3.08784300
 H                 -2.50320100   -4.57217700    0.62678800
 H                 -1.28329300   -5.67693100   -0.03400500
 H                 -0.78705400   -4.28454400    0.95436800
 H                 -2.16708300   -5.23224600   -2.47484000
 H                 -3.44114600   -4.34492000   -1.62375700
 H                 -2.54980000   -3.55880700   -2.93464300
 H                  0.63455100   -5.59515300   -1.83710900
 H                  1.96821300   -4.43572800   -1.75626500
 H                  1.09925700   -4.87778200   -0.27894400
 H                  1.06986200   -2.79878100   -3.34138500
 H                 -0.19647300   -3.97425200   -3.73986000
 H                 -0.62949200   -2.30606800   -3.30512300
 C                 -4.31335000   -0.24890000   -0.23408000
 H                 -4.61705300   -0.30362000    0.81916600
 C                 -5.52697200    0.23176300   -1.07828300
 H                 -6.30076400   -0.54058400   -1.02059400
 H                 -5.21951700    0.27905900   -2.13330000
 C                 -6.06390700    1.57412300   -0.65869900
 H                 -5.36199600    2.40140600   -0.77795700
 C                 -7.27529500    1.87200900   -0.15811800
 C                 -8.38388900    0.87648100    0.08571500
 C                 -7.63069200    3.29498900    0.20621900
 H                 -9.27546900    1.13705800   -0.50286100
 H                 -8.10970800   -0.15209100   -0.16193300
 H                 -8.69545400    0.89608400    1.13994200
 H                 -8.50587400    3.64283300   -0.36197800
 H                 -7.90132700    3.37690800    1.26909100
 H                 -6.80416200    3.98704400    0.01247800
 H                 -4.04858400   -1.26244800   -0.55738800
 H                 -2.64672000   -0.22877600   -2.28082700
 H                 -2.86883800    1.51199900   -2.34923500
 
98
2-3D  SCF Done:  E(RM06) =   -1925.57708754
 C                  1.19897800   -0.53580100    2.94671200
 C                  1.75830000   -0.48349100    4.23090700
 C                  0.91554700   -0.31551100    5.32301100
 C                 -0.46224000   -0.19865800    5.09754300
 C                 -0.95029400   -0.28331100    3.79766000
 N                 -0.14881100   -0.47090300    2.73220800
 H                  1.31844300   -0.26772100    6.33037100
 H                  2.83467400   -0.56340900    4.35126600
 H                 -1.15524200   -0.05259300    5.92003200
 H                 -2.00888300   -0.20754500    3.58302300
 C                  1.96581600   -0.59223100    1.72310100
 H                  3.05205300   -0.64891100    1.76127900
 N                  1.29679700   -0.52380800    0.60293100
 C                  2.06501800   -0.41874800   -0.66862400
 H                  1.35632400   -0.72342700   -1.43646300
 C                  3.24175300   -1.40503100   -0.72322600
 C                  4.56829000   -1.01677600   -0.49448900
 C                  2.97006200   -2.75332700   -0.98831700
 C                  5.61202600   -1.95103600   -0.51767700
 H                  4.79889500    0.02762700   -0.30484800
 C                  3.99194700   -3.71088800   -1.02300900
 H                  1.94342500   -3.06443400   -1.16979500
 C                  5.30599400   -3.29260600   -0.78060500
 H                  6.10976900   -4.02709800   -0.80207300
 C                  2.47456500    1.01850400   -1.00046800
 C                  2.61799500    1.35038800   -2.35841500
 C                  2.76837000    1.98581700   -0.03874000
 C                  3.05776400    2.61295100   -2.75833300
 H                  2.38851600    0.60244900   -3.11465600
 C                  3.21341100    3.26765300   -0.40965100
 H                  2.64856000    1.76205500    1.01734000
 C                  3.35562900    3.56236800   -1.76647000
 H                  3.69963900    4.55178900   -2.06351700
 C                  3.68578200   -5.15509700   -1.34630200
 H                  4.41898400   -5.83166200   -0.89364900
 H                  2.69034900   -5.44448900   -0.99135700
 H                  3.70675800   -5.33151100   -2.43066900
 C                  7.04123000   -1.52535700   -0.27027200
 H                  7.10773200   -0.45500300   -0.04977300
 H                  7.48146300   -2.07099500    0.57424200
 H                  7.67445500   -1.72600800   -1.14422300
 C                  3.51948900    4.29972800    0.65162900
 H                  2.61879400    4.56638200    1.21998400
 H                  4.25394800    3.92532000    1.37619400
 H                  3.92046400    5.21895400    0.21213300
 C                  3.20365200    2.96324400   -4.22107300
 H                  2.50339300    3.75720200   -4.51229400
 H                  4.21329800    3.32963900   -4.44625300
 H                  3.00931900    2.09694400   -4.86173100
 Fe                -0.59458700   -0.90995800    0.88106600
 C                 -1.02642000   -2.09791500   -0.83832100
 C                 -0.90679300   -1.80550700   -2.31986200
 H                  0.12411600   -1.94591700   -2.66751500
 H                 -1.52899800   -2.47259800   -2.93876000
 C                 -2.20644000   -1.85067300   -0.09283200
 C                 -2.19233400   -2.13040900    1.29858800
 H                 -1.61906800   -2.98568400    1.67596400
 H                 -3.06058000   -1.87731000    1.90536500
 C                 -3.42820800   -1.18883400   -0.69955400
 H                 -3.14640000   -0.48944100   -1.49024100
 H                 -3.95431300   -0.60744500    0.06724700
 B                 -1.30876500    0.87555600    0.50224900
 O                 -1.64684900    1.81314000    1.48702500
 O                 -1.59352800    1.40413500   -0.75970200
 C                 -2.38970900    2.90363500    0.88609000
 C                 -1.98548300    2.79690800   -0.63495100
 C                 -3.87956600    2.63482400    1.14706000
 C                 -1.98263200    4.20689700    1.57611900
 C                 -3.11538600    3.07430300   -1.62824400
 C                 -0.76265600    3.64655400   -1.00367500
 H                 -4.04155700    2.54639800    2.22727600
 H                 -4.51451300    3.44683600    0.77450000
 H                 -4.20591700    1.69964600    0.68152500
 H                 -2.48409300    5.07027500    1.12224300
 H                 -2.27249900    4.16973900    2.63263500
 H                 -0.90270500    4.37021000    1.53138000
 H                 -3.47228200    4.10797900   -1.54302800
 H                 -2.74763800    2.93189600   -2.65091000
 H                 -3.96479800    2.40232700   -1.48151200
 H                 -0.43707000    3.38284100   -2.01525900
 H                 -0.99067600    4.71872400   -0.98755200
 H                  0.07407800    3.45646300   -0.32590800
 H                 -1.19176500   -0.77494100   -2.55667000
 C                 -4.40350900   -2.25362900   -1.26655600
 H                 -4.69032600   -2.94033400   -0.46311700
 H                 -3.86330400   -2.85753900   -2.01116800
 C                 -5.60751900   -1.63167300   -1.92216400
 H                 -5.37180800   -1.00281500   -2.78402600
 C                 -6.90301000   -1.73832000   -1.58056400
 C                 -7.43049900   -2.55310500   -0.42421000
 H                 -8.13256100   -3.32148100   -0.77937000
 H                 -6.64650400   -3.05600200    0.14749300
 H                 -7.99743400   -1.91673600    0.27050800
 C                 -7.97220000   -1.02183200   -2.37265100
 H                 -8.70036000   -1.73277200   -2.79012900
 H                 -8.54538700   -0.33364300   -1.73420000
 H                 -7.55078300   -0.44315100   -3.20168900
 H                 -0.42009700   -2.94721500   -0.49815100
 
98
2-3B  SCF Done:  E(RM06) =   -1925.58013290 
 C                  0.07233600   -0.57944700    2.73320800
 C                  0.14217800   -0.54416600    4.13172300
 C                 -0.23847300   -1.66825700    4.85466700
 C                 -0.68363700   -2.79559100    4.15211100
 C                 -0.71400300   -2.76733700    2.76234100
 N                 -0.33038600   -1.69136600    2.04519700
 H                 -0.19724700   -1.66977300    5.93978100
 H                  0.48564200    0.35937000    4.62689200
 H                 -1.00320000   -3.69209000    4.67409200
 H                 -1.04740200   -3.62166800    2.18667900
 C                  0.35535800    0.54827800    1.87541200
 H                  0.63922500    1.50545100    2.30833200
 N                  0.19963400    0.36110600    0.59578900
 C                  0.29491200    1.53241000   -0.32037200
 H                  0.59837000    1.10548800   -1.27538000
 C                  1.37689900    2.54649200    0.07981800
 C                  1.11051700    3.65803300    0.89353700
 C                  2.68429500    2.34958000   -0.37797500
 C                  2.12594700    4.54715600    1.26399400
 H                  0.09597700    3.84562300    1.23357800
 C                  3.72292300    3.22520700   -0.03076200
 H                  2.90134200    1.50062900   -1.02210000
 C                  3.42696900    4.31393700    0.79569700
 H                  4.22403000    5.00117500    1.07528900
 C                 -1.06533700    2.19662700   -0.54808000
 C                 -1.31729800    2.75609700   -1.80953700
 C                 -2.02810000    2.33488500    0.45506300
 C                 -2.49858000    3.45431200   -2.07459600
 H                 -0.57438800    2.64782100   -2.59720100
 C                 -3.22070400    3.03888300    0.22330600
 H                 -1.86528300    1.88835500    1.43164000
 C                 -3.43992700    3.58971600   -1.04308400
 H                 -4.36468300    4.13179700   -1.23492200
 C                  5.12006100    3.00926600   -0.56504200
 H                  5.86771700    3.52388300    0.04797900
 H                  5.37839000    1.94448700   -0.59495600
 H                  5.21631700    3.39350200   -1.58991000
 C                  1.83244500    5.74065600    2.14389700
 H                  0.77417000    5.78347500    2.42126600
 H                  2.42160200    5.71005500    3.06965300
 H                  2.08364500    6.68139700    1.63729900
 C                 -4.23167000    3.21767400    1.33314800
 H                 -4.24722700    2.35240200    2.00504100
 H                 -3.99658100    4.09924100    1.94608400
 H                 -5.24294200    3.36017900    0.93675300
 C                 -2.77165500    4.03257100   -3.44383800
 H                 -3.54935400    3.46138800   -3.96844200
 H                 -3.12456800    5.06906100   -3.37852400
 H                 -1.87386700    4.01974900   -4.07058400
 Fe                -0.00691600   -1.54670900    0.14118300
 C                  1.30345800   -1.74753400   -1.59433500
 C                  1.31294900   -0.97416300   -2.89770700
 H                  1.63674900    0.06640400   -2.76196500
 H                  2.00537400   -1.41438100   -3.63380600
 C                  0.39205300   -2.80860800   -1.44351600
 H                 -0.40755000   -2.87464000   -2.17728600
 C                  0.24899900   -3.57162300   -0.25068000
 H                  1.12207700   -3.86507100    0.33613500
 H                 -0.55960000   -4.30042200   -0.21778400
 C                  2.61765300   -1.74226400   -0.81625200
 H                  2.45517300   -1.96371100    0.25274600
 H                  3.05844100   -0.73839400   -0.84544400
 B                 -1.91938100   -1.58516400   -0.28464500
 O                 -2.96089700   -1.43049900    0.63872700
 O                 -2.45880400   -1.89633300   -1.53985900
 C                 -4.20360100   -1.88106600    0.04262900
 C                 -3.90205400   -1.76316100   -1.49818800
 C                 -4.42791600   -3.32759900    0.51037900
 C                 -5.34282300   -0.99806300    0.55230600
 C                 -4.51567400   -2.86195400   -2.36740400
 C                 -4.24943000   -0.38825700   -2.08557700
 H                 -4.43783800   -3.35011100    1.60591600
 H                 -5.38219400   -3.73218300    0.15403500
 H                 -3.62343800   -3.98682400    0.16793000
 H                 -6.29753500   -1.27701700    0.08990700
 H                 -5.44846300   -1.12156100    1.63650900
 H                 -5.15635600    0.05976400    0.35142200
 H                 -5.61133700   -2.83842200   -2.32200400
 H                 -4.22168600   -2.71168600   -3.41260100
 H                 -4.17748300   -3.85675900   -2.06526400
 H                 -3.83600400   -0.31976400   -3.09796500
 H                 -5.33282800   -0.23316300   -2.15008800
 H                 -3.81594100    0.42112600   -1.49139000
 H                  0.31841900   -0.95614500   -3.35755800
 C                  3.66890400   -2.75632700   -1.34988200
 H                  3.86182600   -2.54342000   -2.40658400
 H                  3.22262500   -3.76005600   -1.31122100
 C                  4.93994600   -2.74600400   -0.54431300
 H                  4.82634500   -3.11656600    0.47761000
 C                  6.16394600   -2.32458000   -0.90710700
 C                  6.52132500   -1.77502200   -2.26719700
 H                  7.30575200   -2.38452100   -2.73880400
 H                  5.67337300   -1.73110600   -2.95531300
 H                  6.93386500   -0.75964400   -2.17774000
 C                  7.32136500   -2.38207400    0.06273200
 H                  8.13599000   -3.00898600   -0.32869200
 H                  7.75293800   -1.38372700    0.22638100
 H                  7.02185800   -2.78536000    1.03609100
 
98
2-TS2C-7  SCF Done:  E(RM06) =   -1925.54906210 
 C                  1.06325100   -1.28047600    2.57787800
 C                  1.61288700   -2.04121700    3.61893100
 C                  0.77683800   -2.52733900    4.61498300
 C                 -0.59236200   -2.24073100    4.53623900
 C                 -1.07113300   -1.48334400    3.47408100
 N                 -0.27080200   -0.99770300    2.50454900
 H                  1.17472900   -3.11924300    5.43392800
 H                  2.68081400   -2.23872800    3.62824700
 H                 -1.28657800   -2.60411500    5.28744100
 H                 -2.12490000   -1.25062000    3.37449100
 C                  1.82236100   -0.73220400    1.47951600
 H                  2.88737300   -0.93485500    1.38621900
 N                  1.14674300   -0.03466500    0.61501800
 C                  1.84060200    0.57983300   -0.54808400
 H                  1.07292500    0.61024200   -1.32430800
 C                  2.99266200   -0.26297500   -1.10591700
 C                  4.32599200   -0.08351000   -0.71556500
 C                  2.69142700   -1.25705500   -2.04550500
 C                  5.34781400   -0.88778200   -1.23711000
 H                  4.58088500    0.70517400   -0.01293500
 C                  3.69048500   -2.07576700   -2.58742300
 H                  1.65990500   -1.38801200   -2.36691700
 C                  5.01278600   -1.87553600   -2.17250600
 H                  5.80157400   -2.49642100   -2.59463800
 C                  2.23687800    2.03048800   -0.26357300
 C                  2.18929300    2.94894500   -1.32497600
 C                  2.67549700    2.46855200    0.98731100
 C                  2.57744100    4.27968000   -1.15374300
 H                  1.84683900    2.61435300   -2.30236300
 C                  3.07100100    3.80176200    1.19208900
 H                  2.70440300    1.77770000    1.82557200
 C                  3.01794900    4.68962000    0.11537600
 H                  3.32031100    5.72486500    0.26421900
 C                  3.34721000   -3.15930000   -3.58322600
 H                  4.16886700   -3.33338300   -4.28700100
 H                  3.14653200   -4.11347900   -3.07675600
 H                  2.45196400   -2.90460700   -4.16109600
 C                  6.78253800   -0.69938700   -0.80026300
 H                  6.91645000    0.24380500   -0.26034700
 H                  7.10575200   -1.51072900   -0.13383000
 H                  7.46643100   -0.69870500   -1.65746400
 C                  3.53772700    4.25431500    2.55667600
 H                  4.40836900    3.67718300    2.89410900
 H                  3.81884700    5.31245300    2.55310600
 H                  2.75277100    4.11889100    3.31202300
 C                  2.51991700    5.26451000   -2.29841600
 H                  1.80693100    6.07388400   -2.09364600
 H                  3.49643000    5.73528800   -2.46902700
 H                  2.21425700    4.77851600   -3.23067700
 Fe                -0.79356200    0.07730800    0.96850100
 C                 -1.16594000    2.17237500    0.95863800
 C                 -0.95636400    1.94954500    2.30177200
 H                 -0.09632800    2.41035100    2.78311700
 H                 -1.70577800    1.53525400    2.96463900
 C                 -2.11817900    1.37953800    0.15602500
 C                 -2.83640500    0.39128700    0.98340600
 H                 -3.27015000    0.75564500    1.91895200
 H                 -3.54308500   -0.23124000    0.43403300
 B                 -1.27123800   -1.61188300    0.01871600
 O                 -1.16545900   -2.89319100    0.56786700
 O                 -1.80680900   -1.70770500   -1.27349900
 C                 -1.46832100   -3.88560900   -0.44481100
 C                 -2.30107400   -3.05502500   -1.48959500
 C                 -0.12635500   -4.39254600   -0.99322300
 C                 -2.22028600   -5.04255800    0.21434100
 C                 -2.07141300   -3.42946500   -2.95388500
 C                 -3.80795000   -3.03964600   -1.19219000
 H                  0.46786700   -4.79307500   -0.16429000
 H                 -0.25868800   -5.19045300   -1.73290400
 H                  0.44807500   -3.58211700   -1.45302800
 H                 -2.51922600   -5.79361000   -0.52696300
 H                 -1.57021100   -5.53553500    0.94626700
 H                 -3.11495900   -4.69831800    0.73977400
 H                 -2.38367600   -4.46175700   -3.15317600
 H                 -2.66363200   -2.77105700   -3.59987600
 H                 -1.02174100   -3.32359100   -3.24123000
 H                 -4.28963400   -2.28956800   -1.82900400
 H                 -4.27627300   -4.00956300   -1.39561100
 H                 -4.00554800   -2.77151200   -0.14947200
 H                 -1.21059300    0.53442500   -0.48984200
 C                 -2.64243000    1.98217700   -1.15263400
 H                 -3.07498200    1.18216700   -1.76452200
 C                 -3.69130300    3.10555800   -0.95525000
 H                 -3.83694700    3.59606000   -1.92411100
 H                 -3.25664200    3.86578600   -0.28866100
 C                 -5.00984300    2.65173100   -0.38471100
 H                 -4.97639500    2.35492900    0.66328400
 C                 -6.19869700    2.56584600   -1.00642100
 C                 -6.45032800    2.91486400   -2.45357800
 C                 -7.42511000    2.09042900   -0.26226000
 H                 -7.22073700    3.69503500   -2.53797000
 H                 -5.55866500    3.26600400   -2.97917800
 H                 -6.83622200    2.04153200   -2.99898800
 H                 -8.21376200    2.85738000   -0.26628100
 H                 -7.85954800    1.19969200   -0.73932500
 H                 -7.20076500    1.84024800    0.78023100
 H                 -1.79639300    2.40057900   -1.71755600
 H                 -0.46626200    2.80249500    0.41246600
 
98
2-3C  SCF Done:  E(RM06) =   -1925.54081739 
 C                  1.11205400   -1.14206500    2.65227500
 C                  1.67054700   -1.79722500    3.75955700
 C                  0.82957600   -2.35493000    4.71220600
 C                 -0.55643800   -2.24864900    4.52657000
 C                 -1.04552700   -1.59155300    3.40511700
 N                 -0.24130400   -1.03424900    2.47623200
 H                  1.23617800   -2.86652800    5.57959000
 H                  2.75103600   -1.85801800    3.85193700
 H                 -1.25342800   -2.67582500    5.24071000
 H                 -2.10917100   -1.49971600    3.21900700
 C                  1.86876800   -0.54373100    1.58351700
 H                  2.95310300   -0.62053200    1.55585600
 N                  1.16157700    0.02913500    0.64815500
 C                  1.83994000    0.65660100   -0.51681600
 H                  1.13568300    0.51077500   -1.34016700
 C                  3.14422800   -0.03223400   -0.93372700
 C                  4.40152700    0.37556100   -0.46696300
 C                  3.07091700   -1.11703100   -1.81510200
 C                  5.56968800   -0.29141400   -0.85547900
 H                  4.47853700    1.23564200    0.19252700
 C                  4.22174800   -1.80420100   -2.22490000
 H                  2.09940400   -1.42607800   -2.19559200
 C                  5.46131600   -1.37696200   -1.73585700
 H                  6.36479500   -1.89443600   -2.05478800
 C                  1.99316700    2.16740800   -0.33097300
 C                  1.88284200    2.99064400   -1.46315300
 C                  2.27256500    2.75367800    0.90507700
 C                  2.05513600    4.37416600   -1.37581500
 H                  1.66431100    2.53996700   -2.42944500
 C                  2.44983000    4.14260100    1.02581500
 H                  2.34255700    2.13344800    1.79479900
 C                  2.33942200    4.93441400   -0.11968300
 H                  2.47288900    6.01175800   -0.03649100
 C                  4.12129900   -2.98660900   -3.16059900
 H                  5.06418900   -3.16039800   -3.69030900
 H                  3.88004900   -3.90721800   -2.61158800
 H                  3.33261500   -2.84170700   -3.90774500
 C                  6.92173600    0.14515600   -0.33972900
 H                  6.86157600    1.10898000    0.17639900
 H                  7.33300600   -0.58579300    0.36961400
 H                  7.64933800    0.24303600   -1.15459800
 C                  2.74341100    4.75724700    2.37523400
 H                  3.63383800    4.30933900    2.83450700
 H                  2.91368100    5.83585400    2.29544100
 H                  1.91144700    4.60143600    3.07458100
 C                  1.94095300    5.25504900   -2.59827700
 H                  1.17510100    6.02955700   -2.46380900
 H                  2.88624500    5.77351100   -2.80529200
 H                  1.67786400    4.67361300   -3.48780300
 Fe                -0.78064200   -0.07238200    0.89840300
 C                 -1.44782100    2.08552000    0.87656800
 C                 -1.38481600    1.96250100    2.22700900
 H                 -0.68519800    2.57506600    2.79167100
 H                 -2.06402500    1.34839100    2.80461200
 C                 -2.23194100    1.17968000   -0.03573400
 C                 -2.81972200    0.03836700    0.75347100
 H                 -3.40842600    0.33930300    1.62782900
 H                 -3.41097300   -0.64042600    0.13378600
 B                 -1.02990600   -1.77222900   -0.06589000
 O                 -0.99348300   -3.05588900    0.48679000
 O                 -1.32395500   -1.86277600   -1.43486300
 C                 -1.08263100   -4.04258600   -0.57081500
 C                 -1.73371200   -3.22115400   -1.74558700
 C                  0.34895400   -4.51112800   -0.87149700
 C                 -1.91155300   -5.22503800   -0.06720000
 C                 -1.23167300   -3.57499000   -3.14547500
 C                 -3.26933800   -3.24914500   -1.72847800
 H                  0.79407500   -4.90638100    0.04836900
 H                  0.37268400   -5.30355600   -1.62839400
 H                  0.97548200   -3.68160000   -1.21475200
 H                 -2.05117700   -5.97608400   -0.85427200
 H                 -1.39296800   -5.70921900    0.76834500
 H                 -2.89559200   -4.90884700    0.28882600
 H                 -1.47487100   -4.61297700   -3.40318600
 H                 -1.71371000   -2.92568000   -3.88547200
 H                 -0.15043300   -3.44094400   -3.23666200
 H                 -3.64784900   -2.50552700   -2.43848500
 H                 -3.66418400   -4.22921900   -2.02012700
 H                 -3.66236400   -2.99832400   -0.73823900
 H                 -1.37689100    0.65093000   -0.65817000
 C                 -2.96980500    1.89676100   -1.19209000
 H                 -3.34346800    1.13832400   -1.89053800
 C                 -4.13398500    2.81775300   -0.75424000
 H                 -4.38866800    3.45778700   -1.60615100
 H                 -3.76111200    3.49118500    0.03248900
 C                 -5.35891400    2.10206500   -0.24623600
 H                 -5.23474600    1.61017600    0.71782600
 C                 -6.56212100    1.99481300   -0.83631100
 C                 -6.93178800    2.58880500   -2.17428900
 C                 -7.68335400    1.23387300   -0.16702900
 H                 -7.78223000    3.27859500   -2.07243100
 H                 -6.11352100    3.13425500   -2.65133400
 H                 -7.25688700    1.80104400   -2.86913700
 H                 -8.55661700    1.88096100    0.00291500
 H                 -8.03306100    0.40436800   -0.79896800
 H                 -7.37710400    0.81751400    0.79864000
 H                 -2.24006900    2.50831700   -1.74360800
 H                 -0.79400700    2.80797500    0.38994600
 
98
2-3F  SCF Done:  E(RM06) =   -1925.59086197
 C                 -0.34093300   -0.60662100    2.73759400
 C                 -0.49691100   -0.60441300    4.14017400
 C                 -0.91659700   -1.75099300    4.78252000
 C                 -1.18293100   -2.89720300    4.00322500
 C                 -1.01935200   -2.84166600    2.63278100
 N                 -0.60062300   -1.72831300    1.97807600
 H                 -1.04234500   -1.77218800    5.86104700
 H                 -0.28002700    0.30782400    4.68887600
 H                 -1.52015300   -3.82144400    4.46204000
 H                 -1.23408900   -3.70352800    2.01385000
 C                  0.06933800    0.50340800    1.95876800
 H                  0.30591700    1.46195400    2.40940000
 N                  0.13118500    0.28625100    0.65468200
 C                  0.46969300    1.43642400   -0.22951900
 H                  0.83595800    0.98416300   -1.15263900
 C                  1.62156100    2.29908400    0.31005900
 C                  1.41256500    3.45993900    1.06155100
 C                  2.93946300    1.90483000    0.03574300
 C                  2.49082200    4.21122900    1.55479100
 H                  0.39956300    3.80020900    1.25941900
 C                  4.03555700    2.63318700    0.50723100
 H                  3.11311100    1.01415800   -0.56325500
 C                  3.79150400    3.78371400    1.27164300
 H                  4.63456400    4.36116800    1.64705600
 C                 -0.75173100    2.27687800   -0.61402000
 C                 -0.76323100    2.87779700   -1.87817900
 C                 -1.81501500    2.52974200    0.26184500
 C                 -1.80307700    3.72880000   -2.27479700
 H                  0.05799600    2.68708700   -2.56724900
 C                 -2.86253100    3.38680900   -0.10005200
 H                 -1.83896500    2.05296700    1.23705700
 C                 -2.84051500    3.97951900   -1.36988200
 H                 -3.65228400    4.64407800   -1.66176000
 C                  5.44823300    2.21135600    0.17480300
 H                  5.82229900    2.74056100   -0.71273800
 H                  6.13706400    2.43545500    0.99720000
 H                  5.50763400    1.13781200   -0.03490600
 C                  2.23917000    5.45764900    2.37212500
 H                  1.60545300    6.16985500    1.82863300
 H                  1.72190800    5.22300700    3.31173400
 H                  3.17507400    5.96629800    2.62555600
 C                 -3.99198200    3.67830600    0.86190000
 H                 -3.93129400    4.70443300    1.24961600
 H                 -4.96964900    3.57885300    0.37481100
 H                 -3.97203600    2.99911000    1.72064600
 C                 -1.81406100    4.33709400   -3.65825700
 H                 -0.80275400    4.59707400   -3.99148800
 H                 -2.22674400    3.63568600   -4.39650600
 H                 -2.42714000    5.24427400   -3.69269000
 Fe                -0.28280100   -1.50355700    0.11090700
 C                  1.45608700   -2.33915600   -0.71787500
 C                  0.95979900   -1.59217100   -1.93226600
 H                  1.65173700   -0.80440600   -2.24116000
 H                  0.74140200   -2.23867800   -2.79394500
 C                  0.61531100   -3.34575400   -0.20531300
 H                  0.95399800   -3.88613900    0.67828500
 C                 -0.74490900   -3.42919300   -0.61875500
 H                 -0.99248300   -3.32958700   -1.67285400
 H                 -1.39018100   -4.12958100   -0.09269500
 C                  2.90387100   -2.21959800   -0.30787700
 H                  3.02781800   -2.61401500    0.70964600
 H                  3.20141400   -1.16487100   -0.27143100
 B                 -2.22336800   -1.42230300   -0.34706000
 O                 -2.69633900   -1.35116000   -1.66203200
 O                 -3.29581400   -1.46994400    0.54100700
 C                 -4.13797700   -1.17703900   -1.64827100
 C                 -4.52356500   -1.68269400   -0.20618400
 C                 -4.41958300    0.31440200   -1.86985800
 C                 -4.73253100   -1.98772900   -2.80105000
 C                 -5.64863700   -0.90513100    0.47645200
 C                 -4.82781000   -3.18700500   -0.14722800
 H                 -3.95283500    0.62956800   -2.80943800
 H                 -5.49382700    0.52240500   -1.93746600
 H                 -3.99371800    0.92293800   -1.06801600
 H                 -5.82812200   -1.93738300   -2.79750100
 H                 -4.38321000   -1.57894200   -3.75620100
 H                 -4.43379800   -3.03853500   -2.75857400
 H                 -6.58706600   -0.99202200   -0.08443500
 H                 -5.82010900   -1.31010800    1.48046600
 H                 -5.40362100    0.15501300    0.58043100
 H                 -4.89108600   -3.49632400    0.90199400
 H                 -5.77958000   -3.43322800   -0.63168100
 H                 -4.03582200   -3.77393900   -0.62367900
 H                 -0.03735300   -1.07702900   -1.76364300
 C                  3.87870700   -2.96945900   -1.25692600
 H                  3.73755300   -2.60665700   -2.28110400
 H                  3.59508800   -4.03273800   -1.26333900
 C                  5.31332000   -2.84036500   -0.82000200
 H                  5.52589900   -3.28707800    0.15405500
 C                  6.33692600   -2.24232200   -1.45416700
 C                  6.24656000   -1.56765000   -2.80194000
 H                  6.92192000   -2.05025400   -3.52305800
 H                  5.24040000   -1.57828900   -3.22880900
 H                  6.57045700   -0.51937800   -2.73197800
 C                  7.71650700   -2.21312800   -0.83785100
 H                  8.45247500   -2.70414800   -1.49125400
 H                  8.06796000   -1.18029600   -0.69960600
 H                  7.74192600   -2.71317600    0.13626900
 
98
2-TS3F  SCF Done:  E(RM06) =   -1925.57278617 
 C                 -0.22248400   -0.36955300    2.71905900
 C                 -0.32320600   -0.39665400    4.13825000
 C                 -0.72061600   -1.54546400    4.77804400
 C                 -1.02598200   -2.69563800    4.00186700
 C                 -0.88858800   -2.62819000    2.63176900
 N                 -0.48505600   -1.51434400    1.96975400
 H                 -0.80306000   -1.57563300    5.86143100
 H                 -0.08557700    0.50735500    4.69309200
 H                 -1.35330200   -3.61998100    4.46713400
 H                 -1.10343100   -3.49212200    2.01264600
 C                  0.12795100    0.73160000    1.93363900
 H                  0.43422500    1.68146900    2.35708500
 N                  0.10249800    0.50540400    0.59631200
 C                  0.47774600    1.63257700   -0.29599700
 H                  0.81442500    1.16222900   -1.22298700
 C                  1.67664200    2.44989200    0.21419400
 C                  1.54181500    3.68628400    0.85009500
 C                  2.96587000    1.92086000    0.04107300
 C                  2.66315100    4.38957000    1.32195200
 H                  0.55449200    4.12143800    0.97934700
 C                  4.10114600    2.59420200    0.49672700
 H                  3.08178100    0.96114500   -0.45736800
 C                  3.93023100    3.83092900    1.13965600
 H                  4.80612300    4.36777400    1.50061600
 C                 -0.71826400    2.50862100   -0.67717700
 C                 -0.74921900    3.07120000   -1.96378800
 C                 -1.75677000    2.80445200    0.20855600
 C                 -1.78524100    3.91670700   -2.36745800
 H                  0.05541100    2.84707600   -2.66225000
 C                 -2.80964300    3.65752100   -0.16431900
 H                 -1.75674800    2.36444800    1.20207500
 C                 -2.80949200    4.20290200   -1.45058500
 H                 -3.62260600    4.86219400   -1.75040700
 C                  5.48505900    2.02293500    0.28931400
 H                  6.03743600    2.58242800   -0.47810600
 H                  6.07963800    2.07120700    1.20966100
 H                  5.44337200    0.97600900   -0.02946500
 C                  2.48983800    5.72876600    2.00139800
 H                  2.08598500    6.47835800    1.30797300
 H                  1.78904200    5.66354700    2.84324900
 H                  3.44192700    6.10959800    2.38565400
 C                 -3.91482900    3.97279900    0.81782500
 H                 -4.68065300    4.61363700    0.36812300
 H                 -4.40678600    3.05881600    1.17405700
 H                 -3.52573300    4.49001600    1.70469700
 C                 -1.81503500    4.50903300   -3.75775900
 H                 -1.88033900    5.60413200   -3.72502800
 H                 -0.91717200    4.24400400   -4.32589300
 H                 -2.68564100    4.15462900   -4.32530700
 Fe                -0.18838600   -1.25965600    0.08048500
 C                  1.31527400   -2.26213400   -0.82899000
 C                  0.96629500   -1.43166000   -2.04530000
 H                  1.77356600   -0.74562400   -2.31424700
 H                  0.69816200   -2.03221800   -2.92572700
 C                  0.34923900   -3.14602600   -0.33317200
 H                  0.61950400   -3.81910200    0.47554400
 C                 -1.03240800   -3.27681800   -0.92618800
 H                 -0.97780100   -3.31134900   -2.02122700
 H                 -1.44966800   -4.23247200   -0.58004300
 C                  2.75745900   -2.33935100   -0.38256700
 H                  2.79975400   -2.77913100    0.62190900
 H                  3.17793300   -1.32952600   -0.29991900
 B                 -2.35338600   -2.32274300   -0.68263200
 O                 -3.01487800   -1.82537100   -1.78623800
 O                 -3.16112200   -2.39634600    0.42860000
 C                 -4.31165200   -1.32006000   -1.34811000
 C                 -4.52660500   -2.08107200    0.02132100
 C                 -4.17112800    0.19712500   -1.19157000
 C                 -5.33729100   -1.64136500   -2.43390300
 C                 -5.18167800   -1.25522400    1.12612900
 C                 -5.25183700   -3.42497500   -0.12750200
 H                 -3.85808500    0.62964700   -2.14767200
 H                 -5.12107000    0.66067000   -0.90400800
 H                 -3.41352900    0.45484800   -0.44688700
 H                 -6.34242200   -1.33154900   -2.12538900
 H                 -5.08493300   -1.09543100   -3.34959400
 H                 -5.36078500   -2.70760800   -2.67331100
 H                 -6.19605800   -0.95423800    0.83945800
 H                 -5.25498700   -1.85595900    2.03935000
 H                 -4.60328600   -0.35819600    1.36015900
 H                 -5.19291400   -3.96794800    0.82181600
 H                 -6.30987100   -3.28931800   -0.37622000
 H                 -4.79188400   -4.04835600   -0.90170800
 H                  0.06107600   -0.78319400   -1.88511700
 C                  3.65313000   -3.17308900   -1.33758700
 H                  3.62501600   -2.73321700   -2.34083400
 H                  3.21410900   -4.17813100   -1.42592500
 C                  5.06524500   -3.29435400   -0.82960000
 H                  5.16014800   -3.86910000    0.09444400
 C                  6.19251900   -2.77411800   -1.34458900
 C                  6.26690400   -1.94467500   -2.60378900
 H                  6.92641100   -2.42029200   -3.34396200
 H                  5.29478900   -1.78318400   -3.07688600
 H                  6.70421100   -0.95858800   -2.39141300
 C                  7.52555900   -3.00002900   -0.66979200
 H                  8.23083200   -3.50630200   -1.34503700
 H                  7.99622000   -2.04580300   -0.39173800
 H                  7.42899400   -3.60715300    0.23659400
 
98
2-TS3E  SCF Done:  E(RM06) =   -1925.56768742 
 C                 -0.36343400   -0.03534200    3.43485400
 C                 -0.35793500    0.24775700    4.83157400
 C                 -0.80618000   -0.68711200    5.72691700
 C                 -1.26329100   -1.94406100    5.22855900
 C                 -1.22880800   -2.18513600    3.87760200
 N                 -0.79593100   -1.27545300    2.95068500
 H                 -0.81476600   -0.48126400    6.79371300
 H                  0.00747300    1.21800200    5.15914700
 H                 -1.64194600   -2.70899700    5.89955800
 H                 -1.57156200   -3.13577900    3.48413500
 C                  0.02779200    0.82972600    2.41988300
 H                  0.42831900    1.81746500    2.62149100
 N                 -0.08765200    0.34804400    1.15718300
 C                  0.30382700    1.26637800    0.06712800
 H                  0.41368500    0.63515500   -0.82017200
 C                  1.68588700    1.93804800    0.28739700
 C                  1.98544300    3.20207400   -0.24392000
 C                  2.70171000    1.25307400    0.96643100
 C                  3.25735500    3.77220900   -0.11166700
 H                  1.21948900    3.76292800   -0.76892700
 C                  3.98751100    1.79389800    1.11063000
 H                  2.48997700    0.28289400    1.40179900
 C                  4.25106900    3.05417000    0.56628000
 H                  5.24447700    3.48693600    0.67480200
 C                 -0.78569600    2.28854500   -0.29288900
 C                 -0.96788400    2.61595000   -1.64581300
 C                 -1.56872500    2.94549700    0.66019100
 C                 -1.88686700    3.58877100   -2.05116100
 H                 -0.37668000    2.10023100   -2.39954100
 C                 -2.51206100    3.91599500    0.28651200
 H                 -1.46328700    2.69799700    1.71159100
 C                 -2.65617200    4.22960200   -1.06828800
 H                 -3.38225400    4.98415700   -1.36685200
 C                  5.06333800    1.01089800    1.82828700
 H                  5.37771600    0.13758700    1.24073400
 H                  5.95238300    1.62380300    2.01108100
 H                  4.70754400    0.63416900    2.79522600
 C                  3.54978900    5.14687300   -0.66932700
 H                  2.75316200    5.48470900   -1.34057700
 H                  3.64295800    5.89218500    0.13243300
 H                  4.49299100    5.16151200   -1.22933800
 C                 -3.35900300    4.59648900    1.33818100
 H                 -2.73933600    5.03502000    2.13048500
 H                 -3.96747900    5.39766500    0.90544800
 H                 -4.04021500    3.88518600    1.82366800
 C                 -2.03702500    3.95756900   -3.50994900
 H                 -1.67020900    3.16042300   -4.16556400
 H                 -3.08322500    4.15718800   -3.76995200
 H                 -1.46818500    4.86631000   -3.75178100
 Fe                -0.48777200   -1.49563500    1.07725800
 C                  0.90446400   -2.37593400   -0.07943500
 C                 -0.05487500   -2.07517000   -1.24019700
 H                  0.41241900   -1.31785400   -1.87634700
 H                 -0.12726800   -3.00079400   -1.83583300
 C                  0.52072400   -3.25072200    0.94129900
 H                  1.25283600   -3.55382200    1.68541700
 C                 -0.85524400   -3.83656100    1.01189000
 H                 -1.17744500   -4.33919200    0.09469500
 H                 -0.95847700   -4.51583800    1.86046700
 C                  2.36161800   -2.03457100   -0.29415000
 H                  2.88654400   -2.08232700    0.66843500
 H                  2.46547900   -1.00867300   -0.66341900
 B                 -1.64155000   -1.70745400   -1.24468500
 O                 -2.09672900   -0.53079300   -1.78113900
 O                 -2.62842300   -2.66670000   -1.15198800
 C                 -3.55687000   -0.60533900   -1.84988100
 C                 -3.80827400   -2.16217100   -1.84806400
 C                 -4.10672100    0.10214500   -0.60656500
 C                 -4.01486800    0.12070000   -3.11240500
 C                 -5.05188100   -2.61977400   -1.09030200
 C                 -3.78715100   -2.78983400   -3.24807800
 H                 -3.74956200    1.13545400   -0.59458800
 H                 -5.20212700    0.11627100   -0.61163400
 H                 -3.76506700   -0.37950600    0.31512500
 H                 -5.10010300    0.03157400   -3.23846300
 H                 -3.77213900    1.18493500   -3.03057900
 H                 -3.52799500   -0.27030700   -4.00967000
 H                 -5.95912300   -2.21145300   -1.55004100
 H                 -5.12260100   -3.71272800   -1.12272300
 H                 -5.02532800   -2.31351600   -0.04173200
 H                 -3.76909900   -3.88056100   -3.15040300
 H                 -4.67575600   -2.51519400   -3.82632600
 H                 -2.90000600   -2.48650200   -3.81425600
 H                 -1.66134000   -3.04800600    1.16605900
 C                  3.06543700   -2.99530700   -1.29003200
 H                  2.56293700   -2.94595900   -2.26189500
 H                  2.93304100   -4.02376600   -0.92104500
 C                  4.53612600   -2.69964800   -1.41515200
 H                  5.09747400   -2.82860000   -0.48678200
 C                  5.22481200   -2.29101600   -2.49443600
 C                  4.63221300   -2.05403100   -3.86226600
 H                  5.11615600   -2.69798600   -4.61071800
 H                  3.55593700   -2.23868500   -3.90923100
 H                  4.81021200   -1.01862800   -4.18598800
 C                  6.71124500   -2.03353600   -2.40936200
 H                  7.26531400   -2.67098200   -3.11379600
 H                  6.94867000   -0.99472100   -2.68074800
 H                  7.10313600   -2.21914400   -1.40359700
 
98
2-TS3G  SCF Done:  E(RM06) =   -1925.53112295 
 C                 -2.51933800    2.47699400    0.38565800
 C                 -3.33295900    3.38943700    1.09667800
 C                 -3.17984400    4.74380800    0.90354500
 C                 -2.18339800    5.18628600   -0.01124700
 C                 -1.40510000    4.26976300   -0.67494300
 N                 -1.54585100    2.91268700   -0.51374200
 H                 -3.79766100    5.46036200    1.43611000
 H                 -4.07310200    2.99613400    1.78904200
 H                 -2.02827900    6.24569800   -0.19353400
 H                 -0.62227000    4.57981500   -1.36053500
 C                 -2.57514300    1.07290800    0.44894300
 H                 -3.32657400    0.55120300    1.03452000
 N                 -1.68586800    0.42469400   -0.29970400
 C                 -1.73869900   -1.05574000   -0.34932200
 H                 -1.24792600   -1.32420400   -1.28905100
 C                 -3.17750200   -1.58603000   -0.46410000
 C                 -3.86814900   -2.14370700    0.61319300
 C                 -3.82740600   -1.48667600   -1.70553000
 C                 -5.19218800   -2.59502700    0.47360800
 H                 -3.37580900   -2.24172000    1.57704600
 C                 -5.14073900   -1.92723400   -1.87764500
 H                 -3.29555200   -1.05413200   -2.55101200
 C                 -5.81039800   -2.48000000   -0.77288900
 H                 -6.83420300   -2.83055900   -0.89369600
 C                 -0.93822600   -1.74187000    0.76261600
 C                 -0.42925200   -3.02397800    0.51304400
 C                 -0.73931600   -1.17167100    2.02402600
 C                  0.26228000   -3.74075400    1.49704800
 H                 -0.58705800   -3.47930900   -0.46359800
 C                 -0.05435600   -1.86516700    3.03159500
 H                 -1.11089400   -0.17269500    2.22978200
 C                  0.43447100   -3.14752300    2.75446600
 H                  0.96279900   -3.69549100    3.53297200
 C                 -5.83414700   -1.81891600   -3.21609600
 H                 -6.18723800   -2.79789600   -3.56482600
 H                 -6.71371700   -1.16460800   -3.15775200
 H                 -5.16579600   -1.41088200   -3.98149100
 C                 -5.91602200   -3.20120200    1.65390200
 H                 -6.95378400   -3.44661300    1.40512500
 H                 -5.42550400   -4.12369200    1.99123200
 H                 -5.92873800   -2.51587100    2.51094500
 C                  0.17368100   -1.22878000    4.38327700
 H                  0.20681100   -1.97923800    5.18132500
 H                  1.12865600   -0.68593600    4.40922400
 H                 -0.61461800   -0.50757600    4.62596500
 C                  0.82517200   -5.11167000    1.19946900
 H                  1.76698700   -5.04014200    0.63854100
 H                  1.03381700   -5.66701900    2.12032300
 H                  0.13347800   -5.70783600    0.59275600
 Fe                -0.50686500    1.59252200   -1.28308500
 C                  2.64375600    0.33479100   -1.93344100
 C                  3.20696000    1.04495000   -2.92458100
 H                  4.27566200    0.98629700   -3.11783200
 H                  2.64352500    1.71826800   -3.56621700
 C                  1.16493800    0.32861500   -1.61158000
 H                  0.96627000   -0.51446400   -0.94910100
 C                  0.28445000    0.21789500   -2.87450800
 H                  0.09707200   -0.83097700   -3.13060100
 H                 -0.77557400    0.64095400   -2.82872200
 C                  3.49550400   -0.58128500   -1.07200200
 H                  3.21484500   -0.44360900   -0.02066400
 H                  4.55208700   -0.30231700   -1.16538700
 B                  1.18063200    1.83549300   -0.32531000
 O                  1.65589400    1.41342600    0.91200800
 O                  1.73906500    3.06788200   -0.68404400
 C                  2.28775500    2.54554200    1.56654300
 C                  2.65446200    3.50551200    0.35845200
 C                  1.25157200    3.14235900    2.53059200
 C                  3.48674700    2.03284100    2.36565300
 C                  2.40101400    4.99169800    0.62066200
 C                  4.08414800    3.32542800   -0.16733200
 H                  0.93812000    2.36653100    3.23740700
 H                  1.66484900    3.97902100    3.10467900
 H                  0.36051300    3.49072600    2.00013600
 H                  4.01231000    2.85903500    2.85887200
 H                  3.14042400    1.34435600    3.14440300
 H                  4.20069600    1.49542400    1.73673400
 H                  3.02790000    5.36067800    1.44097200
 H                  2.65325700    5.56880100   -0.27647500
 H                  1.35459800    5.19102700    0.86478900
 H                  4.19332300    3.88722800   -1.10136800
 H                  4.82348600    3.70635000    0.54670200
 H                  4.31280000    2.27921800   -0.38094000
 H                  0.73954800    0.71434800   -3.73374500
 C                  3.35131800   -2.08229400   -1.43246500
 H                  3.67417500   -2.23368600   -2.46788900
 H                  2.28573600   -2.35222600   -1.39308500
 C                  4.10861100   -2.96355900   -0.47431000
 H                  3.78189400   -2.87225000    0.56400600
 C                  5.12184500   -3.81015400   -0.72664800
 C                  5.71947200   -4.06496200   -2.08923600
 H                  5.62181700   -5.12526400   -2.36389700
 H                  5.26093600   -3.47074100   -2.88368100
 H                  6.79712000   -3.84681100   -2.08510600
 C                  5.76267100   -4.60183900    0.38994100
 H                  5.69086400   -5.68318800    0.20261800
 H                  6.83569100   -4.37423700    0.47114400
 H                  5.29805300   -4.39418400    1.35981300
 
98
2-TS3H  SCF Done:  E(RM06) =   -1925.52771975 
 C                 -0.07143800   -1.85525300   -2.60607400
 C                 -0.38012200   -2.89725900   -3.51774600
 C                 -1.54004900   -3.62037900   -3.36681400
 C                 -2.39404300   -3.30560800   -2.28136700
 C                 -2.06315700   -2.26577400   -1.43655300
 N                 -0.94436000   -1.50226800   -1.57709600
 H                 -1.78901300   -4.42521900   -4.05298100
 H                  0.32289400   -3.11021700   -4.31893700
 H                 -3.29975700   -3.87438500   -2.09508200
 H                 -2.68155900   -2.03490500   -0.58181700
 C                  1.11899300   -1.11305800   -2.59230500
 H                  1.91953800   -1.26088900   -3.31313000
 N                  1.21950000   -0.23523700   -1.58130000
 C                  2.45656600    0.57035800   -1.54468100
 H                  2.64935400    0.91592100   -2.57025100
 C                  3.69532900   -0.22642500   -1.11334600
 C                  3.61167900   -1.45696200   -0.46317700
 C                  4.96251500    0.31728800   -1.38212700
 C                  4.77211800   -2.15104200   -0.07618700
 H                  2.63633500   -1.88783400   -0.25934400
 C                  6.13171600   -0.34548700   -1.00645800
 H                  5.03470300    1.27656200   -1.89192600
 C                  6.01763400   -1.58378500   -0.35183300
 H                  6.92183700   -2.11461700   -0.05833700
 C                  2.25997700    1.82550100   -0.69772600
 C                  2.14768700    3.07630400   -1.32357300
 C                  2.18938100    1.75409300    0.69646700
 C                  1.96581400    4.24678900   -0.58037400
 H                  2.20575200    3.13632300   -2.40890200
 C                  2.00252500    2.91154100    1.47085000
 H                  2.28163100    0.79252500    1.19103300
 C                  1.89030500    4.14335400    0.81814500
 H                  1.74931600    5.04659300    1.40965700
 C                  1.93449000    2.81210400    2.97671600
 H                  1.66165700    3.77016200    3.43190800
 H                  1.20037800    2.05811700    3.28238900
 H                  2.90249200    2.50796600    3.39739500
 C                  1.87021600    5.59544500   -1.25587400
 H                  0.99791100    6.15982400   -0.90421800
 H                  2.75525800    6.21010900   -1.04291600
 H                  1.79112800    5.49467200   -2.34336600
 Fe                -0.35857700    0.11666800   -0.67299700
 C                 -2.03761500    1.02614400    0.54535300
 C                 -1.45865400    1.99899500   -0.51717600
 H                 -2.16556900    2.79577000   -0.77085800
 H                 -0.53985300    2.49092500   -0.17206900
 B                 -1.02128500   -0.39403200    1.20724900
 O                 -0.13099200   -0.14128400    2.26860700
 O                 -1.77064600   -1.54114400    1.47851000
 C                 -0.04606500   -1.33840500    3.08329300
 C                 -1.42123100   -2.05640900    2.78866700
 C                  1.17113500   -2.14284000    2.60367100
 C                  0.16096100   -0.91750600    4.53864200
 C                 -1.34909600   -3.58199200    2.70031100
 C                 -2.54407300   -1.65464700    3.75468000
 H                  2.06638100   -1.51802900    2.68884700
 H                  1.32569300   -3.04220200    3.21035200
 H                  1.06369000   -2.43959300    1.55672100
 H                  0.15766300   -1.78935300    5.20371200
 H                  1.13224200   -0.42169200    4.64574200
 H                 -0.61236500   -0.22164000    4.87393100
 H                 -1.03001700   -4.01784000    3.65449400
 H                 -2.34176100   -3.98273100    2.46600800
 H                 -0.66136200   -3.91271200    1.91802500
 H                 -3.49481900   -2.04991600    3.37962100
 H                 -2.38072800   -2.06577100    4.75738300
 H                 -2.63665100   -0.56789500    3.83331500
 H                 -1.26769200    1.53278200   -1.53208000
 C                 -2.04524500    1.79839600    1.84708100
 C                 -3.04921200    1.91852900    2.72471000
 H                 -4.01111800    1.42929700    2.60355200
 H                 -2.92684200    2.52260800    3.62102800
 C                 -3.43944000    0.52320100    0.12019900
 H                 -3.85012900   -0.09209400    0.92727700
 C                 -4.47830900    1.60546900   -0.27863900
 H                 -4.18249900    2.07247600   -1.22320200
 H                 -4.49127500    2.40448800    0.47379900
 C                 -5.86077600    1.01597300   -0.38983700
 H                 -6.30147900    0.71893500    0.56482100
 C                 -6.59027700    0.78689300   -1.49521700
 C                 -6.15220900    1.10999900   -2.90361400
 C                 -7.96388500    0.16467400   -1.39985900
 H                 -6.85784600    1.80580600   -3.38043000
 H                 -5.15509800    1.55468100   -2.95825900
 H                 -6.14829800    0.20241600   -3.52395400
 H                 -8.73108500    0.82902500   -1.82409400
 H                 -8.01579100   -0.77196100   -1.97418700
 H                 -8.24348600   -0.05706000   -0.36428500
 H                 -1.11519100    2.32163400    2.06175600
 H                 -3.33622300   -0.14192700   -0.73937800
 C                  4.66011600   -3.48952900    0.61739800
 H                  4.07105500   -3.41536600    1.54029000
 H                  4.15873500   -4.22869100   -0.02100200
 H                  5.64572400   -3.88867300    0.87957400
 C                  7.49320400    0.24357600   -1.29626900
 H                  8.05697800    0.42060100   -0.37103100
 H                  8.09921600   -0.43115100   -1.91472200
 H                  7.41170800    1.19928500   -1.82452300
 
98
2-TS3A  SCF Done:  E(RM06) =   -1925.52521191 
 C                  3.53221200    1.29128700    0.14012600
 C                  4.73926300    1.69313900    0.75216800
 C                  5.94345200    1.23259700    0.26256100
 C                  5.92571000    0.34902100   -0.84769300
 C                  4.72389100   -0.03591400   -1.39691700
 N                  3.51462700    0.40944100   -0.93766200
 H                  6.88366300    1.53413300    0.71418900
 H                  4.69521800    2.36526200    1.60532100
 H                  6.85052900   -0.03062500   -1.27177900
 H                  4.68246700   -0.72866300   -2.23319000
 C                  2.22895900    1.71240600    0.48897500
 H                  2.05065000    2.48837000    1.22839000
 N                  1.24786600    1.14117000   -0.19778900
 C                 -0.13674400    1.64757500   -0.05697100
 H                 -0.68276100    1.17838200   -0.88178600
 C                 -0.20043300    3.16266400   -0.30215100
 C                 -0.19645300    4.09314600    0.73939000
 C                 -0.22662100    3.62845900   -1.62597500
 C                 -0.20748000    5.47375200    0.48022900
 H                 -0.19975100    3.74872100    1.77058400
 C                 -0.24049600    4.99460200   -1.91739700
 H                 -0.23851600    2.90874200   -2.44282900
 C                 -0.23008100    5.90524400   -0.84829900
 H                 -0.24651200    6.97318600   -1.06011400
 C                 -0.85717800    1.22223500    1.22984700
 C                 -2.24673500    1.42132700    1.28993700
 C                 -0.20903900    0.67188700    2.33664100
 C                 -2.98413200    1.09064900    2.43043700
 H                 -2.75891600    1.85862200    0.43476300
 C                 -0.92222000    0.33195800    3.49837700
 H                  0.85922500    0.48828400    2.30092700
 C                 -2.30177100    0.55176200    3.53161200
 H                 -2.86042800    0.29685400    4.43048000
 C                 -0.26692700    5.49022000   -3.34466100
 H                 -1.10817900    6.17359800   -3.51650000
 H                  0.64909200    6.04300300   -3.59137200
 H                 -0.35643000    4.66141600   -4.05467500
 C                 -0.19968600    6.46189400    1.62406400
 H                 -1.04048400    6.28832700    2.30762500
 H                  0.71845600    6.37601000    2.21993400
 H                 -0.26721800    7.49346600    1.26332800
 C                 -0.20556500   -0.27873500    4.68044700
 H                  0.03530700   -1.33440100    4.49501700
 H                  0.74173500    0.23368600    4.88700500
 H                 -0.81866500   -0.23676500    5.58720500
 C                 -4.48196600    1.29198500    2.46841400
 H                 -4.77837400    2.20212500    1.93435200
 H                 -5.00939700    0.45360000    1.99313300
 H                 -4.84957200    1.36734300    3.49768600
 Fe                 1.81167600   -0.19770000   -1.43420600
 C                 -2.11146300   -2.16204600   -2.32966500
 C                 -2.03167900   -1.95006200   -3.64965500
 H                 -2.88363000   -2.13123500   -4.30250000
 H                 -1.12411000   -1.59559700   -4.13099500
 C                 -0.95325500   -1.95748000   -1.36370200
 H                 -1.27915100   -1.29732700   -0.54918300
 C                  0.35352500   -1.42743100   -1.94411700
 H                  0.72267300   -2.07974600   -2.75062100
 H                  0.14479900   -0.42834500   -2.43032400
 C                 -3.40682300   -2.63676300   -1.69640000
 H                 -3.18845200   -3.41651100   -0.95225900
 H                 -4.04891800   -3.09518700   -2.45811200
 B                  1.81618400   -1.90041900   -0.50434300
 O                  2.63986200   -2.93472800   -0.96848900
 O                  1.33553900   -2.19292900    0.76746300
 C                  2.61718400   -4.02767700   -0.01299700
 C                  2.08340300   -3.32083500    1.29494800
 C                  1.66929900   -5.10033200   -0.56743100
 C                  4.02956200   -4.60440100    0.09402700
 C                  1.14227500   -4.17065600    2.14829400
 C                  3.20425600   -2.74746300    2.17399900
 H                  2.01633800   -5.40250500   -1.56174100
 H                  1.64650600   -5.99212300    0.06907100
 H                  0.64688500   -4.72412100   -0.67004300
 H                  4.07710200   -5.39645300    0.85076300
 H                  4.32110700   -5.04304000   -0.86717800
 H                  4.76381700   -3.83555800    0.34789900
 H                  1.65256800   -5.06417500    2.52692700
 H                  0.80058200   -3.58909800    3.01186400
 H                  0.25902900   -4.48737300    1.58773600
 H                  2.75885900   -2.12626300    2.95864900
 H                  3.78840700   -3.53865900    2.65709400
 H                  3.88493700   -2.11696100    1.59342300
 C                 -4.20301000   -1.50120300   -1.00095400
 H                 -4.46385700   -0.74637200   -1.75003700
 H                 -3.54574900   -1.00531900   -0.27330200
 C                 -5.42222800   -2.01613100   -0.28245700
 H                 -5.20057300   -2.69065800    0.54783900
 C                 -6.71829100   -1.77088900   -0.54260400
 C                 -7.22519600   -0.88131800   -1.65192300
 H                 -7.83177300   -0.05975100   -1.24444400
 H                 -6.42754100   -0.44119400   -2.25555600
 H                 -7.88515500   -1.44511300   -2.32679000
 C                 -7.80698100   -2.40086600    0.29484700
 H                 -8.44036600   -1.63461100    0.76504400
 H                 -8.47610900   -3.01617100   -0.32427000
 H                 -7.39924800   -3.03650800    1.08821900
 H                 -0.76852600   -2.92305000   -0.87165500
 
124
3a-Fe  SCF Done:  E(RM06) =   -2316.03627967 
 C                 12.99570000    1.50550100   -0.86464200
 C                 11.62140500    1.52301700   -1.49228300
 H                 10.84929900    1.66379900   -0.72279400
 H                 11.50994400    2.35683500   -2.19945400
 C                 13.91640500    0.55108700   -1.08804800
 H                 14.86523400    0.63832000   -0.55599500
 C                 13.81009100   -0.67411600   -1.97024300
 H                 12.99408300   -0.58457800   -2.69451900
 H                 14.74202500   -0.77487600   -2.54564000
 C                 13.30925000    2.66425300    0.06323100
 H                 14.25892400    2.47468600    0.57981300
 H                 12.53595700    2.73591200    0.84326400
 B                 13.60891400   -1.96909900   -1.08767300
 O                 12.41346200   -2.63593300   -0.98001500
 O                 14.60545200   -2.52224900   -0.32078500
 C                 12.54114800   -3.59983000    0.11032300
 C                 14.10563500   -3.78643700    0.21235100
 C                 11.92270200   -2.94102100    1.34972800
 C                 11.75854000   -4.85661100   -0.26302800
 C                 14.64937800   -3.96293100    1.62842800
 C                 14.65121400   -4.89170800   -0.70064400
 H                 10.88377800   -2.67257100    1.13070100
 H                 11.92632300   -3.61775800    2.21083800
 H                 12.45548900   -2.02484000    1.62548900
 H                 11.87011100   -5.62962000    0.50610900
 H                 10.69287800   -4.61598300   -0.34461000
 H                 12.08453100   -5.26937900   -1.22108200
 H                 14.25305800   -4.87575700    2.08801300
 H                 15.74092500   -4.05071000    1.59515000
 H                 14.40001800   -3.11398100    2.27006600
 H                 15.74399000   -4.82490900   -0.72754400
 H                 14.37928000   -5.88790900   -0.33580300
 H                 14.28224200   -4.78592300   -1.72630000
 H                 11.38651000    0.60041900   -2.02908100
 C                 13.39878900    4.03984800   -0.64888400
 H                 12.44145800    4.27328000   -1.12520200
 H                 14.13779900    3.95294000   -1.45968200
 C                 13.82370100    5.13791800    0.28981800
 H                 14.82657400    5.00878000    0.70365200
 C                 13.13407200    6.22041500    0.68795600
 C                 11.73640000    6.57158700    0.23847300
 H                 11.72368000    7.55163200   -0.26002900
 H                 11.30345300    5.84140700   -0.44992100
 H                 11.06300300    6.65813000    1.10328600
 C                 13.74132200    7.20944500    1.65574400
 H                 13.79044300    8.21625400    1.21574300
 H                 13.13015600    7.30051000    2.56558200
 H                 14.75458000    6.92121700    1.95567200
 C                 -5.50258000   -2.39560000    2.34008100
 C                 -5.38155600   -3.07091100    3.56740700
 C                 -4.90355100   -4.37194400    3.57466600
 C                 -4.54580800   -4.97320500    2.35481500
 C                 -4.63795400   -4.23384500    1.18468100
 N                 -5.08702900   -2.96168200    1.16164600
 H                 -4.81180000   -4.92062300    4.50743600
 H                 -5.68158600   -2.57156300    4.48408500
 H                 -4.17676500   -5.99302200    2.31820300
 H                 -4.32600100   -4.64353800    0.22939100
 C                 -6.10949800   -1.10336000    2.16872900
 H                 -6.43228100   -0.53013100    3.03437900
 N                 -6.27220300   -0.68030500    0.93196600
 C                 -7.02435200    0.58225900    0.70690300
 H                 -6.59706700    0.99452700   -0.20899400
 C                 -6.79763900    1.63370400    1.79950800
 C                 -7.70398700    1.85556000    2.83852700
 C                 -5.61209100    2.38632400    1.76085000
 C                 -7.44440300    2.81048900    3.83665400
 H                 -8.63227600    1.29110000    2.87440400
 C                 -5.32442400    3.34171700    2.73769500
 H                 -4.90453700    2.22049300    0.95033900
 C                 -6.25516300    3.53991100    3.77131400
 H                 -6.04633400    4.28506900    4.53718000
 C                 -8.50325700    0.31229300    0.41711800
 C                 -9.22188200    1.28090200   -0.30015700
 C                 -9.16633300   -0.84034000    0.84584000
 C                -10.58121900    1.11743700   -0.58303100
 H                 -8.71072300    2.17887700   -0.64253200
 C                -10.53014500   -1.03455200    0.57429600
 H                 -8.62177300   -1.61012200    1.38419300
 C                -11.22054000   -0.04853100   -0.13682400
 H                -12.27676300   -0.19221900   -0.35701700
 C                 -4.04839900    4.14996900    2.69180800
 H                 -4.25767200    5.22695800    2.66284400
 H                 -3.42989500    3.96890000    3.58049100
 H                 -3.44759000    3.90120700    1.81081500
 C                 -8.44456300    3.04309800    4.94569700
 H                 -9.39614200    3.42202000    4.55047900
 H                 -8.67098400    2.11349000    5.48319800
 H                 -8.07287100    3.77051300    5.67486100
 C                -11.22351100   -2.29753000    1.03091500
 H                -11.09061500   -2.46165500    2.10780700
 H                -12.29871000   -2.26079400    0.82670400
 H                -10.81687800   -3.18092900    0.52123800
 C                -11.34264000    2.18091200   -1.34044300
 H                -12.29106900    1.79456300   -1.72862600
 H                -11.57624500    3.03957900   -0.69612300
 H                -10.75980400    2.56358600   -2.18654900
 Fe                -5.09191900   -1.63947900   -0.26633200
 C                 -5.49418800   -0.95552100   -2.19577600
 C                 -6.14215400   -2.21191100   -1.86391700
 H                 -7.23406600   -2.20275900   -1.86211500
 H                 -5.73563600   -3.15553900   -2.24174400
 C                 -4.11192300   -0.87457200   -1.93603300
 H                 -3.64699500    0.11379800   -1.96009900
 C                 -3.39819000   -1.99412600   -1.39363900
 H                 -3.52530100   -2.98843400   -1.82756200
 H                 -2.38861900   -1.80963600   -1.02465200
 C                 -6.25708500    0.23755300   -2.72381200
 H                 -5.74994800    1.17182000   -2.44130700
 H                 -7.26294900    0.26743700   -2.28869500
 C                 -6.40314900    0.20047700   -4.26853800
 H                 -6.92023900   -0.72223900   -4.55226700
 H                 -5.39538300    0.13968700   -4.70614900
 C                 -7.10179700    1.41950800   -4.80954800
 H                 -6.54505700    2.35054700   -4.67788500
 C                 -8.30505500    1.50687200   -5.40199300
 C                 -9.22632500    0.34024000   -5.66408900
 H                 -9.43467300    0.24327800   -6.73948200
 H                 -8.82825300   -0.61446000   -5.31169700
 H                -10.19815400    0.49838500   -5.17493300
 C                 -8.84085000    2.84005300   -5.87028600
 H                 -9.04171500    2.82943800   -6.95162600
 H                 -9.79769800    3.07690100   -5.38211800
 H                 -8.14329600    3.65900600   -5.66368800
 
124
4a-Fe  SCF Done:  E(RM06) =   -2316.02822694  
 C                  6.89333300   -2.58527000    2.40920400
 C                  7.13713100   -3.82392600    3.02842100
 C                  6.88062900   -3.95989800    4.38379200
 C                  6.37552700   -2.85733800    5.09577700
 C                  6.10541700   -1.67956700    4.41463400
 N                  6.33539500   -1.53480100    3.09287000
 H                  7.07202200   -4.90167600    4.88978100
 H                  7.54005100   -4.64465000    2.44222700
 H                  6.17081600   -2.92169900    6.15954100
 H                  5.66954700   -0.82161900    4.91634900
 C                  7.24591700   -2.25936600    1.05382700
 H                  7.65058300   -3.02280300    0.39402900
 N                  7.08313200   -1.00651600    0.68081500
 C                  7.57626800   -0.59231100   -0.65895200
 H                  6.90564600    0.21556400   -0.95799700
 C                  7.44356200   -1.68188400   -1.72912400
 C                  8.50762100   -2.50374900   -2.10734300
 C                  6.19117600   -1.87141800   -2.33609900
 C                  8.34006300   -3.51032300   -3.07357300
 H                  9.48662000   -2.35795600   -1.65789900
 C                  5.99239000   -2.86162000   -3.30068900
 H                  5.35954200   -1.22962300   -2.05036200
 C                  7.08146300   -3.67427400   -3.65686500
 H                  6.94214000   -4.44719700   -4.41104000
 C                  8.98133100    0.01164600   -0.57857700
 C                  9.39409200    0.85828700   -1.61928700
 C                  9.86631900   -0.25141000    0.46950000
 C                 10.66919600    1.43040300   -1.62933800
 H                  8.70792600    1.07118800   -2.43689700
 C                 11.15210100    0.31355900    0.49033000
 H                  9.55739000   -0.88923400    1.29193700
 C                 11.53685500    1.14687600   -0.56380400
 H                 12.53000600    1.59236200   -0.55502600
 C                  4.64614300   -3.05440200   -3.95949400
 H                  4.70347500   -2.88387600   -5.04248300
 H                  4.27411000   -4.07698400   -3.81680600
 H                  3.89865400   -2.36586400   -3.55201600
 C                  9.50673300   -4.38527100   -3.47069100
 H                 10.33484700   -3.78707700   -3.87191700
 H                  9.90244700   -4.94012200   -2.61017600
 H                  9.21904600   -5.11439000   -4.23521400
 C                 12.08572900    0.03463100    1.64570300
 H                 12.19126700   -1.04259300    1.82592900
 H                 13.08434900    0.44474100    1.46224400
 H                 11.70926400    0.47828100    2.57691400
 C                 11.10740300    2.31734200   -2.77175200
 H                 11.93799400    2.96830400   -2.47802900
 H                 11.44674700    1.72178800   -3.63063200
 H                 10.28606300    2.95181400   -3.12420900
 Fe                 5.84291900   -0.10880200    1.86550400
 C                  5.74198500    1.88102000    1.24699300
 C                  6.62310700    1.65336200    2.37866600
 H                  7.67931000    1.87840800    2.21690300
 H                  6.29439100    1.91096900    3.39068600
 C                  4.44388900    1.34265200    1.34422300
 H                  3.84103800    1.30066400    0.43402800
 C                  4.02899200    0.62961900    2.51757700
 H                  4.21180300    1.05053500    3.50873600
 H                  3.09856700    0.06422600    2.45344700
 C                  6.19751500    2.59083000   -0.00719800
 H                  5.62229500    2.23973700   -0.87646400
 H                  7.25347600    2.37240100   -0.20479100
 C                  6.03772100    4.13073000    0.10278300
 H                  6.61601200    4.48556300    0.96232000
 H                  4.98264600    4.34990000    0.32584200
 C                  6.43150300    4.84086800   -1.16493700
 H                  5.79253900    4.61491400   -2.02218900
 C                  7.45811700    5.68246800   -1.37487200
 C                  8.45435800    6.11089500   -0.32489800
 H                  8.43764600    7.20290500   -0.19597800
 H                  8.27826700    5.65517100    0.65261800
 H                  9.47708300    5.85284400   -0.63515900
 C                  7.69400100    6.28772800   -2.73946400
 H                  7.66362000    7.38639600   -2.69738200
 H                  8.68956800    6.02185400   -3.12436200
 H                  6.94843200    5.95630500   -3.47039900
 C                -13.77878200   -0.03955000   -1.22781000
 C                -12.27856000    0.04467600   -1.60052900
 H                -12.00743200   -0.69498400   -2.36343200
 H                -12.02539400    1.03518100   -1.99396400
 B                -14.16719400    1.18136300   -0.28070000
 O                -13.68385900    2.45445800   -0.46136100
 O                -15.04978500    1.08507000    0.76589500
 C                -14.13438000    3.26591700    0.66704000
 C                -15.37258800    2.44314100    1.19762300
 C                -12.96576400    3.32241000    1.65836100
 C                -14.45662700    4.66763000    0.15495400
 C                -15.55021800    2.43859500    2.71373900
 C                -16.69367400    2.81430800    0.51268000
 H                -12.08501200    3.72686000    1.14843900
 H                -13.19153300    3.96889100    2.51314300
 H                -12.70914400    2.32683600    2.03549600
 H                -14.85426500    5.29536200    0.96070000
 H                -13.54315300    5.14174100   -0.22042200
 H                -15.18440900    4.64560600   -0.66010100
 H                -15.74145800    3.45120400    3.08709800
 H                -16.40989300    1.81451200    2.98132800
 H                -14.67188400    2.03886300    3.22685800
 H                -17.45804600    2.08137800    0.79182600
 H                -17.04374400    3.80567900    0.81944200
 H                -16.59891400    2.80063400   -0.57820200
 H                -11.64470600   -0.13272400   -0.72240800
 C                -14.61607900    0.21765900   -2.47386700
 C                -15.81014900   -0.29789100   -2.78755100
 H                -16.32158600   -1.02755600   -2.16441100
 H                -16.32495000   -0.00032100   -3.69848900
 C                -14.11373200   -1.37724600   -0.51650600
 H                -15.17989000   -1.39180000   -0.25946500
 C                -13.76162200   -2.66375500   -1.29777000
 H                -12.67757100   -2.73081800   -1.43066300
 H                -14.19389600   -2.59615900   -2.30618400
 C                -14.30030800   -3.89530500   -0.61783200
 H                -15.39038200   -3.92492400   -0.54657500
 C                -13.62839600   -4.92970900   -0.08437000
 C                -12.12567700   -5.07406300   -0.07302100
 C                -14.36628800   -6.07626900    0.56757300
 H                -11.81892400   -5.98679200   -0.60432900
 H                -11.60392000   -4.23017300   -0.53146500
 H                -11.75484200   -5.17902600    0.95680000
 H                -14.13496500   -7.03075300    0.07218300
 H                -14.06660900   -6.19472800    1.61922000
 H                -15.45214200   -5.93476600    0.53903900
 H                -14.18424300    0.95186000   -3.15706600
 H                -13.58322200   -1.40217100    0.44470000
 
124
6a-Fe  SCF Done:  E(RM06) =    -2316.03948316 
 C                  6.62507200   -2.40859200   -0.75866500
 C                  7.37347700   -3.57817100   -0.54785800
 C                  6.97268500   -4.75965400   -1.15218200
 C                  5.82171300   -4.74565600   -1.95861200
 C                  5.11136900   -3.56422600   -2.10942800
 N                  5.47803600   -2.40129800   -1.52236000
 H                  7.53845700   -5.67541400   -1.00936700
 H                  8.25821300   -3.53630700    0.08092100
 H                  5.47986000   -5.64311100   -2.46453500
 H                  4.21239000   -3.52497500   -2.71485800
 C                  6.98123600   -1.11004700   -0.25528400
 H                  7.92653300   -0.95297000    0.25922400
 N                  6.14120600   -0.14079400   -0.52754000
 C                  6.47789500    1.26585500   -0.20084300
 H                  5.95131600    1.84355500   -0.96631800
 C                  7.97000400    1.58284500   -0.35486200
 C                  8.85557600    1.60863900    0.73182600
 C                  8.46693900    1.83425900   -1.63819300
 C                 10.21772700    1.87300500    0.54876300
 H                  8.47963700    1.43621200    1.73650600
 C                  9.82623400    2.10121200   -1.85487500
 H                  7.78312200    1.82175600   -2.48542900
 C                 10.68538400    2.11634600   -0.75094300
 H                 11.74230800    2.32890400   -0.90407300
 C                  5.89745700    1.69778400    1.14666700
 C                  5.54535600    3.04656200    1.31441100
 C                  5.73780600    0.82088000    2.22056900
 C                  5.04734400    3.52244100    2.52892700
 H                  5.66627500    3.73576500    0.48089300
 C                  5.23713400    1.26849500    3.45521900
 H                  5.99389800   -0.22907300    2.10613600
 C                  4.90090000    2.61689800    3.59262100
 H                  4.51161800    2.97410400    4.54464200
 C                 10.34355600    2.35727000   -3.25161300
 H                  9.73231700    3.10288200   -3.77456900
 H                 11.37726100    2.71821200   -3.23636800
 H                 10.31995300    1.44231300   -3.85853000
 C                 11.16790200    1.91275500    1.72366400
 H                 10.66362600    1.63896900    2.65622100
 H                 12.01056000    1.22420000    1.58134600
 H                 11.59459800    2.91542000    1.85793000
 C                  5.05798900    0.29758700    4.59982700
 H                  5.98181000   -0.25847200    4.80362800
 H                  4.76619500    0.81340400    5.52061800
 H                  4.28135800   -0.44524800    4.37418800
 C                  4.66286400    4.97368900    2.70143800
 H                  4.89599300    5.55922900    1.80614700
 H                  3.58837500    5.08081400    2.89997800
 H                  5.19104500    5.42947700    3.54861900
 Fe                 4.48473900   -0.74323400   -1.28036900
 C                 -9.31150200    0.68518400   -1.94675200
 C                -10.53672100   -0.19421000   -1.72608600
 H                -11.42767000    0.43962000   -1.62460000
 H                -10.71413700   -0.85612800   -2.58010600
 C                 -8.23409000    0.30454400   -2.65548900
 H                 -7.40780600    1.01452900   -2.72886500
 C                 -8.01005600   -0.99744700   -3.37257400
 H                 -7.83535400   -0.83237100   -4.44583300
 H                 -7.11279400   -1.50455200   -2.98945600
 C                 -9.35057800    2.04869700   -1.28253500
 H                 -8.33581200    2.46337900   -1.22893900
 H                 -9.70510500    1.94141000   -0.24831700
 B                -10.36679300   -1.05374000   -0.41183100
 O                -10.46820400   -0.52806800    0.85419400
 O                -10.06627000   -2.39336500   -0.41472300
 C                 -9.97873200   -1.53572100    1.79162100
 C                -10.14185800   -2.87026700    0.96377300
 C                 -8.51818400   -1.17844300    2.09457200
 C                -10.81379900   -1.45488100    3.06730100
 C                 -9.04073400   -3.90634100    1.17688000
 C                -11.51935900   -3.52558500    1.12390000
 H                 -8.47590600   -0.15952400    2.49373600
 H                 -8.08285800   -1.85457500    2.83809600
 H                 -7.90011000   -1.21107800    1.19121000
 H                -10.51536100   -2.23322700    3.77897000
 H                -10.65781600   -0.48289300    3.54804700
 H                -11.88227600   -1.56138100    2.86312500
 H                 -9.02731100   -4.25352600    2.21644000
 H                 -9.22366200   -4.77518000    0.53510600
 H                 -8.05341000   -3.50788500    0.93025100
 H                -11.62483600   -4.32155800    0.37909200
 H                -11.64257200   -3.96978100    2.11740500
 H                -12.32862400   -2.80532700    0.96355100
 H                 -8.84715900   -1.69361100   -3.27034400
 C                -10.26391800    3.06962600   -2.01116300
 H                -11.28176300    2.67218500   -2.07972400
 H                 -9.89993600    3.16991500   -3.04449500
 C                -10.24786400    4.42204300   -1.34887900
 H                 -9.27623900    4.92101000   -1.37380800
 C                -11.24933000    5.06765400   -0.72746000
 C                -12.65689600    4.54327800   -0.57727400
 H                -13.37875100    5.22771800   -1.04597700
 H                -12.80185200    3.55270600   -1.01559100
 H                -12.93469300    4.48345700    0.48483400
 C                -11.02503100    6.42820100   -0.10926400
 H                -11.69616600    7.17988800   -0.55004500
 H                -11.24313200    6.41490600    0.96865800
 H                 -9.99459100    6.77497100   -0.24214200
 C                  2.38851000   -0.55474000   -1.48068200
 C                  2.92904000    0.55647800   -0.75251900
 H                  2.56146000    0.74132200    0.25516300
 H                  3.20205500    1.46798000   -1.28599600
 C                  3.00467200   -0.91511100   -2.69770100
 H                  2.70770200   -1.85220100   -3.16828800
 C                  4.16177400   -0.17987700   -3.16183000
 H                  4.12128500    0.91136300   -3.23970300
 H                  4.71690100   -0.63164800   -3.98689600
 C                  1.35242300   -1.48057500   -0.86300100
 H                  1.17925600   -2.32862200   -1.53894100
 H                  0.39565200   -0.94467500   -0.78453500
 C                  1.71651900   -2.03047300    0.53722700
 H                  1.84205700   -1.20164000    1.23974200
 H                  2.69660400   -2.52798000    0.46255000
 C                  0.70078300   -3.02410000    1.03641600
 H                  0.61617900   -3.92393000    0.42226900
 C                 -0.10785500   -2.93757500    2.10626400
 C                 -0.14936800   -1.77595700    3.06933100
 H                  0.08808600   -2.10920200    4.09002300
 H                  0.54268200   -0.97068700    2.81064400
 H                 -1.16095100   -1.34760000    3.11340200
 C                 -1.07564600   -4.05080700    2.43434100
 H                 -0.88483300   -4.45982800    3.43735000
 H                 -2.11260600   -3.68449500    2.44319100
 H                 -1.01361300   -4.87466100    1.71515300
 
124
7a-Fe  SCF Done:  E(RM06) =   -2316.03640114 
 C                  7.36099200   -1.60488400   -1.45038300
 C                  8.64424200   -2.16504600   -1.53703300
 C                  8.86111300   -3.22347200   -2.40891600
 C                  7.78609800   -3.70112900   -3.17341300
 C                  6.53240000   -3.12399600   -3.01314300
 N                  6.30142700   -2.10067900   -2.16544700
 H                  9.84673000   -3.67031500   -2.50037200
 H                  9.44842200   -1.75508800   -0.93313800
 H                  7.91370400   -4.52038800   -3.87359500
 H                  5.66943200   -3.48630900   -3.56112900
 C                  7.02748600   -0.43519900   -0.67732200
 H                  7.79787000    0.09847400   -0.12548700
 N                  5.78610100   -0.02684600   -0.75216700
 C                  5.39310800    1.23261000   -0.06968500
 H                  4.56739800    1.61667200   -0.67377000
 C                  6.48890000    2.30720200   -0.09631000
 C                  7.27087700    2.63261600    1.01328500
 C                  6.71635800    2.98390600   -1.30702100
 C                  8.27504300    3.61350300    0.93222400
 H                  7.09853800    2.13226100    1.96216400
 C                  7.70632600    3.96123800   -1.42020600
 H                  6.10874200    2.73687800   -2.17538800
 C                  8.47967100    4.26307200   -0.28637800
 H                  9.25330300    5.02587300   -0.35924100
 C                  4.82792300    0.96163100    1.32469200
 C                  3.74984300    1.74060500    1.77232300
 C                  5.37792200    0.01165400    2.18886900
 C                  3.22593800    1.58765300    3.05861300
 H                  3.31602800    2.48249700    1.10478900
 C                  4.88283900   -0.15654500    3.49263900
 H                  6.20738700   -0.60808600    1.85797500
 C                  3.80974900    0.63553000    3.90912000
 H                  3.41539500    0.51007700    4.91609000
 C                  7.94233500    4.68903400   -2.72325600
 H                  7.75695800    5.76603800   -2.61834900
 H                  8.98000700    4.57536900   -3.06214400
 H                  7.28765600    4.31266000   -3.51591100
 C                  9.09890600    3.95956900    2.15123700
 H                  9.90101900    4.66349200    1.90629000
 H                  8.47938800    4.41884900    2.93287300
 H                  9.55787800    3.06603900    2.59287400
 C                  5.52006900   -1.16203000    4.42430500
 H                  4.94001200   -1.27969700    5.34533100
 H                  5.61054800   -2.14802500    3.95271500
 H                  6.53403200   -0.85107400    4.71034600
 C                  2.04809100    2.41174200    3.52381800
 H                  1.14067000    1.79805100    3.60204200
 H                  2.22823100    2.84496900    4.51526100
 H                  1.83351200    3.23141300    2.83030500
 Fe                 4.59859600   -1.26489100   -1.65924000
 C                -10.04812500    1.13400200   -1.77508700
 C                -11.09530500    1.15833300   -2.61207200
 H                -11.88756000    1.89605000   -2.49866400
 H                -11.20752700    0.45738500   -3.43476200
 C                 -8.92830800    0.09816200   -1.86834300
 H                 -8.00223900    0.58792900   -1.53452700
 C                 -8.69739600   -0.47105700   -3.27863400
 H                 -8.54301400    0.33123300   -4.01076700
 H                 -7.81140400   -1.11704900   -3.29271300
 C                 -9.92562800    2.15478700   -0.65870800
 H                 -9.60586100    1.65389500    0.26479600
 H                -10.90537800    2.60396600   -0.45621300
 B                 -9.25531300   -1.04326300   -0.81549100
 O                 -9.04128200   -0.91357700    0.53556400
 O                 -9.81332700   -2.24891400   -1.15805800
 C                 -9.31000800   -2.20934800    1.15604600
 C                -10.21897300   -2.91720100    0.07601000
 C                 -7.94904400   -2.88865800    1.35161400
 C                 -9.97496700   -1.96791000    2.50897600
 C                 -9.98617300   -4.41695600   -0.08899600
 C                -11.71552600   -2.63287700    0.25341900
 H                 -7.30953800   -2.23881700    1.95836000
 H                 -8.04780100   -3.84905600    1.86866400
 H                 -7.44386300   -3.06043200    0.39527600
 H                -10.24200600   -2.91711800    2.98755500
 H                 -9.27943500   -1.44194200    3.17213900
 H                -10.87764000   -1.35878400    2.41646500
 H                -10.23042900   -4.95376500    0.83487300
 H                -10.63386300   -4.80404800   -0.88319800
 H                 -8.95133500   -4.64239500   -0.35887800
 H                -12.25389800   -2.99208200   -0.63002000
 H                -12.12214300   -3.14428100    1.13235600
 H                -11.91284400   -1.56038100    0.35295300
 H                 -9.54240400   -1.07927500   -3.61754200
 C                 -8.92181100    3.29213900   -0.98304600
 H                 -9.26405400    3.81890700   -1.87969600
 H                 -7.95000500    2.84404300   -1.23833200
 C                 -8.73336900    4.23158400    0.17833600
 H                 -8.30830800    3.76183200    1.06841900
 C                 -9.03050500    5.53956900    0.25972900
 C                 -9.62819800    6.36386900   -0.85475700
 H                 -8.96059700    7.19536000   -1.12326700
 H                 -9.82790900    5.78949800   -1.76283800
 H                -10.57427900    6.82154400   -0.53170000
 C                 -8.76900600    6.31251800    1.53165500
 H                 -8.08148400    7.15191000    1.35157800
 H                 -9.69647400    6.75319000    1.92571700
 H                 -8.33460000    5.68102700    2.31410800
 C                  2.50696800   -1.51452300   -1.58152300
 C                  3.11337900   -2.58783400   -2.31588500
 H                  2.96700100   -3.60566600   -1.95883600
 H                  3.18620500   -2.52270900   -3.40268600
 C                  2.87074300   -0.19564200   -1.92957200
 H                  2.53512500    0.62331100   -1.29418400
 C                  3.83088100    0.00253500   -2.99631900
 H                  3.67164400   -0.47328600   -3.96969300
 H                  4.23339900    1.01290400   -3.09999500
 C                  1.62368900   -1.73915600   -0.36273400
 H                  0.58423500   -1.81490700   -0.72072300
 H                  1.65959400   -0.85086900    0.28085100
 C                  1.91884700   -2.98932400    0.49149200
 H                  2.93208400   -2.92398500    0.90346600
 H                  1.90315700   -3.87524400   -0.16012900
 C                  0.88917100   -3.17665000    1.57619100
 H                 -0.14291400   -3.10749700    1.22347200
 C                  1.06996300   -3.42439700    2.88387700
 C                  2.41207800   -3.57499100    3.55704800
 H                  2.51284600   -4.57736800    3.99842600
 H                  3.25416600   -3.42374900    2.87739200
 H                  2.51268100   -2.86075300    4.38632500
 C                 -0.11283200   -3.59075300    3.80972400
 H                 -0.10382700   -4.57878200    4.29310300
 H                 -0.08731700   -2.85007300    4.62249000
 H                 -1.06643700   -3.48114000    3.28198000

124
2a-Fe  SCF Done:  E(RM06) =   -2316.03257997 
 C                  7.62715000   -0.90572900   -3.01941700
 C                  7.54506700   -1.10785900   -4.40857900
 C                  6.77680000   -2.15579700   -4.89105100
 C                  6.09504700   -2.97870400   -3.97683700
 C                  6.17356900   -2.69248800   -2.62175400
 N                  6.90542300   -1.66822300   -2.13634400
 H                  6.70662200   -2.34234600   -5.95869800
 H                  8.09852800   -0.45522500   -5.07745000
 H                  5.49123700   -3.81443300   -4.31531900
 H                  5.62381700   -3.27162300   -1.88687300
 C                  8.49413500    0.04374300   -2.37559700
 H                  9.08187700    0.74026600   -2.96859700
 N                  8.55627700   -0.00277500   -1.06018800
 C                  9.55589300    0.85101400   -0.36668600
 H                  9.11356300    1.04897000    0.61120500
 C                  9.76072800    2.21718100   -1.03196700
 C                 10.83452100    2.49346300   -1.88107400
 C                  8.80945800    3.22255200   -0.79201800
 C                 10.96997400    3.75042400   -2.49494400
 H                 11.58626000    1.73023700   -2.06507900
 C                  8.91527500    4.48144400   -1.38696400
 H                  7.97319000    3.01443500   -0.12682500
 C                 10.00474200    4.72715800   -2.23917600
 H                 10.10206300    5.70552300   -2.70705600
 C                 10.86263800    0.09470900   -0.11156000
 C                 11.69882100    0.55459900    0.92093900
 C                 11.26459500   -1.01064800   -0.86127200
 C                 12.91671300   -0.06622600    1.20121600
 H                 11.39150500    1.41503900    1.51183600
 C                 12.48597400   -1.65829900   -0.60177800
 H                 10.62511800   -1.39176900   -1.65163600
 C                 13.29698800   -1.17478300    0.42573800
 H                 14.24301800   -1.67113400    0.63600400
 C                  7.89375900    5.56255500   -1.11992600
 H                  8.35451400    6.43918000   -0.64626200
 H                  7.42799700    5.91084900   -2.05068000
 H                  7.09655900    5.20618200   -0.45939600
 C                 12.14799300    4.03303200   -3.39870600
 H                 13.09091100    4.02757900   -2.83607400
 H                 12.24207500    3.27364500   -4.18505200
 H                 12.05575500    5.01037400   -3.88363100
 C                 12.89459000   -2.85978900   -1.42254500
 H                 12.92638800   -2.62171200   -2.49358700
 H                 13.88426900   -3.22670800   -1.13112100
 H                 12.18169700   -3.68566500   -1.30080400
 C                 13.81076600    0.43194300    2.31298800
 H                 13.98539900   -0.34863000    3.06474900
 H                 14.79492800    0.73236400    1.93045900
 H                 13.37197000    1.29555600    2.82317100
 Fe                 7.00272200   -0.90586200   -0.34848300
 C                  7.24301200   -0.99579300    1.72301500
 C                  7.61434200   -2.21497600    1.02715800
 H                  8.66265400   -2.51093700    1.10393900
 H                  6.93881000   -3.07662600    1.03105200
 C                  5.98009500   -0.45531000    1.41075000
 H                  5.76745800    0.56409800    1.74135100
 C                  5.11568800   -1.10155500    0.46609700
 H                  4.92972900   -2.17538800    0.53817000
 H                  4.25245100   -0.53642000    0.11279000
 C                  8.17562300   -0.29282700    2.68247600
 H                  7.96505000    0.78663500    2.70088600
 H                  9.21594000   -0.41722000    2.35916100
 C                  8.05195300   -0.84738500    4.12690200
 H                  8.26871100   -1.92070100    4.11241400
 H                  7.00282300   -0.74583200    4.44317000
 C                  8.93433000   -0.11453800    5.10191000
 H                  8.67111100    0.93677400    5.24214800
 C                  9.99224500   -0.57512000    5.79097000
 C                 10.51597000   -1.98944700    5.72889900
 H                 10.49915600   -2.45387200    6.72553800
 H                  9.95076700   -2.63249100    5.04982400
 H                 11.56589500   -1.99832800    5.40260500
 C                 10.76354800    0.33267200    6.72077800
 H                 10.75591400   -0.05430600    7.75031900
 H                 11.82071500    0.39809100    6.42437700
 H                 10.35305000    1.34810600    6.73795300
 C                -19.81696500    0.15887200    1.47549600
 C                -20.34034000   -0.52870000    2.49839300
 H                -21.16888900   -0.12973900    3.08081300
 H                -19.97193300   -1.50610700    2.79701700
 C                -18.67478400   -0.35114400    0.61629200
 H                -19.02389600   -0.36888700   -0.42807800
 C                -18.08638600   -1.72089500    0.98118200
 H                -17.73748300   -1.71013800    2.02610700
 H                -18.86496400   -2.49650800    0.95106400
 C                -20.35128000    1.53147100    1.10917200
 H                -21.33310700    1.67881800    1.57645300
 H                -20.50513300    1.59312100    0.02220000
 B                -16.88115800   -2.18357900    0.07980100
 O                -16.43592900   -3.48405400    0.03629500
 O                -16.15210900   -1.34260200   -0.72629000
 C                -15.17110900   -3.49666900   -0.69159900
 C                -15.25497300   -2.16409900   -1.53391900
 C                -14.05709000   -3.48423400    0.36309600
 C                -15.09840800   -4.78173500   -1.51319300
 C                -13.93473900   -1.41558000   -1.70274200
 C                -15.93501800   -2.34405200   -2.89705400
 H                -14.18707600   -4.34361800    1.02941400
 H                -13.06495800   -3.55524900   -0.09532200
 H                -14.09155000   -2.57634300    0.97465400
 H                -14.18587800   -4.80614200   -2.11993000
 H                -15.07836400   -5.64732800   -0.84192700
 H                -15.96020100   -4.89069000   -2.17648700
 H                -13.21009500   -2.02253100   -2.25759000
 H                -14.10391900   -0.49351300   -2.26970700
 H                -13.49479600   -1.14225700   -0.74026900
 H                -16.13463200   -1.35792200   -3.32964800
 H                -15.30005300   -2.90045000   -3.59474800
 H                -16.89069900   -2.87055400   -2.80340200
 C                -19.42045200    2.69760400    1.53554200
 H                -18.44182200    2.58308200    1.05944300
 H                -19.25177500    2.61413800    2.61960200
 C                -20.02223400    4.04376700    1.23064400
 H                -20.95708700    4.24573600    1.75879400
 C                -19.57191200    4.99775400    0.39815800
 C                -18.30830800    4.90584700   -0.42267900
 H                -17.61634700    5.71949300   -0.16142100
 H                -17.77462100    3.96039200   -0.29727600
 H                -18.53323900    5.02523200   -1.49224400
 C                -20.33317800    6.29116600    0.22196400
 H                -19.71205000    7.15712800    0.49386500
 H                -20.62533200    6.43923100   -0.82793500
 H                -21.24123000    6.32046600    0.83373400
 H                -17.86990400    0.39762800    0.62066300
 
98
2-TS2I  SCF Done:  E(RM06) =   -1925.57053239  
 C                  0.43859200   -0.85877800    2.88383100
 C                  0.54201100   -1.41748500    4.17038100
 C                  1.59754000   -1.05063000    4.98630100
 C                  2.53829500   -0.13482900    4.48401600
 C                  2.38278700    0.37548600    3.20544800
 N                  1.34833600    0.04467300    2.39445100
 H                  1.70002700   -1.46266000    5.98579000
 H                 -0.21083700   -2.12827800    4.49871200
 H                  3.38908900    0.17916900    5.08084700
 H                  3.11318600    1.05789900    2.79218400
 C                 -0.59352300   -1.17916200    1.95126000
 H                 -1.35941400   -1.90950500    2.19329300
 N                 -0.54285000   -0.56564100    0.79374700
 C                 -1.54213400   -0.94035300   -0.24637400
 H                 -1.70925400   -0.02437300   -0.81386400
 C                 -2.90211500   -1.35441400    0.33763900
 C                 -3.28582700   -2.69040300    0.47945400
 C                 -3.78981000   -0.34951500    0.75667400
 C                 -4.52958100   -3.03584400    1.03477100
 H                 -2.61835900   -3.48065000    0.14685900
 C                 -5.03364400   -0.65990100    1.31058300
 H                 -3.50273400    0.69348400    0.64946000
 C                 -5.38733700   -2.01242100    1.44392200
 H                 -6.35554700   -2.26876600    1.87123200
 C                 -0.98808100   -1.96991400   -1.23326500
 C                 -1.51787100   -1.98604100   -2.53324100
 C                 -0.02523000   -2.91638200   -0.88516800
 C                 -1.10329400   -2.92937000   -3.47570300
 H                 -2.27062300   -1.25076500   -2.81176200
 C                  0.41491200   -3.87658800   -1.81169000
 H                  0.41038600   -2.90468900    0.10954600
 C                 -0.13365400   -3.87152100   -3.09614300
 H                  0.20254800   -4.61011600   -3.82220700
 C                 -5.98286100    0.42777700    1.75774000
 H                 -6.95621600    0.33949800    1.25846100
 H                 -6.17226800    0.37320300    2.83782500
 H                 -5.58235900    1.42298500    1.53906400
 C                 -4.92699900   -4.48818900    1.16669900
 H                 -5.05719900   -4.95637100    0.18205900
 H                 -4.16012000   -5.06767200    1.69578800
 H                 -5.86907200   -4.59734300    1.71404800
 C                  1.47585400   -4.87819300   -1.41747800
 H                  1.65525700   -5.60830100   -2.21384900
 H                  2.42919200   -4.37888900   -1.20003500
 H                  1.19176200   -5.43025900   -0.51241000
 C                 -1.68003700   -2.94440800   -4.87271500
 H                 -2.21220500   -3.88322900   -5.07575500
 H                 -2.38697700   -2.12186500   -5.02328200
 H                 -0.89275700   -2.85333600   -5.63194300
 Fe                 0.90591900    0.65806900    0.57611300
 C                 -0.00528500    2.39824100   -0.19970500
 C                  0.43371400    1.60206100   -1.28662900
 H                 -0.31221000    1.23650500   -1.98992000
 H                  1.41710400    1.73870400   -1.72452400
 C                  0.91601800    2.64959700    0.84018900
 H                  0.60132500    3.20917000    1.71795300
 C                  2.42891600    2.61001100    0.59381200
 H                  2.64729300    3.40885000   -0.13513600
 H                  2.91505900    2.89288800    1.53285900
 C                 -1.45498300    2.80136500   -0.02576000
 H                 -2.11552600    2.07146100   -0.50629800
 B                  3.40963100    1.47662400   -0.03410200
 O                  4.30280700    0.76744100    0.73479600
 O                  3.75234100    1.48655700   -1.36601100
 C                  5.42279200    0.36766700   -0.11125000
 C                  4.83134000    0.52778300   -1.57140200
 C                  6.56514400    1.34292000    0.20101200
 C                  5.83095100   -1.05372400    0.26991000
 C                  5.79865900    1.11991600   -2.59629000
 C                  4.20526100   -0.75387400   -2.13292800
 H                  6.79736500    1.29072800    1.27023400
 H                  7.47394400    1.09328900   -0.35687500
 H                  6.28819100    2.37626000   -0.03300900
 H                  6.64800900   -1.40975000   -0.36825100
 H                  6.18473900   -1.06897200    1.30683500
 H                  4.99397200   -1.75115600    0.18793900
 H                  6.65869700    0.45772800   -2.74847000
 H                  5.28712200    1.23158800   -3.55845500
 H                  6.16627800    2.10405600   -2.29452100
 H                  3.68418500   -0.51504700   -3.06633400
 H                  4.97039500   -1.50626200   -2.35371300
 H                  3.47088900   -1.18205700   -1.44557200
 H                  1.64442000   -0.45755200   -0.17810300
 H                 -1.71968100    2.82786700    1.03973000
 C                 -1.73835400    4.19038100   -0.65570500
 H                 -1.49110700    4.15324100   -1.72178900
 H                 -1.05110900    4.92002200   -0.20215800
 C                 -3.15634700    4.64334900   -0.42794500
 H                 -3.40159900    4.84116100    0.61821900
 C                 -4.13880000    4.81369000   -1.32925800
 C                 -3.99884100    4.58472100   -2.81471500
 H                 -4.21046500    5.50881600   -3.37180200
 H                 -3.00584500    4.23617000   -3.10947200
 H                 -4.73191500    3.84232400   -3.16142200
 C                 -5.51219700    5.27318000   -0.89789200
 H                 -5.78935900    6.21389300   -1.39572400
 H                 -6.28197900    4.53894300   -1.17686500
 H                 -5.57121500    5.43261600    0.18417500
 
98
3I  SCF Done:  E(RM06) =   -1925.56647863   
 C                  0.05275000   -2.16034200    2.31034700
 C                  0.02335900   -3.10387300    3.35030400
 C                  1.20858000   -3.45879600    3.97407200
 C                  2.40222000   -2.86558400    3.52938700
 C                  2.36558300   -1.94035500    2.49723400
 N                  1.21377600   -1.56888800    1.88987600
 H                  1.21616700   -4.18370200    4.78258200
 H                 -0.92693300   -3.54053700    3.64365500
 H                  3.35592600   -3.12085000    3.98090000
 H                  3.27167900   -1.47820300    2.12071900
 C                 -1.08768600   -1.74553300    1.55071700
 H                 -2.06859100   -2.17285000    1.73738000
 N                 -0.86899700   -0.87059500    0.60228200
 C                 -1.99420000   -0.52155900   -0.31067800
 H                 -1.80694700    0.51201400   -0.59802500
 C                 -3.37081700   -0.55194900    0.37212500
 C                 -4.23294700   -1.64803800    0.27837400
 C                 -3.77433000    0.55978200    1.12959400
 C                 -5.47686300   -1.65430400    0.93139400
 H                 -3.94625900   -2.50919400   -0.31923600
 C                 -5.00504800    0.58511900    1.78980200
 H                 -3.11674800    1.42192100    1.20160400
 C                 -5.84475100   -0.53495500    1.68163700
 H                 -6.80812400   -0.52834500    2.18920800
 C                 -1.96249300   -1.34390900   -1.60110500
 C                 -2.48812900   -0.75802200   -2.76344700
 C                 -1.49030800   -2.65459900   -1.65944000
 C                 -2.55070100   -1.46206900   -3.96772700
 H                 -2.85911700    0.26450900   -2.72399100
 C                 -1.53918300   -3.38905000   -2.85605400
 H                 -1.05814500   -3.11528900   -0.77570300
 C                 -2.07306700   -2.78226400   -3.99517600
 H                 -2.11315300   -3.34298800   -4.92780100
 C                 -5.43148900    1.78670800    2.60112800
 H                 -6.38043900    2.20002200    2.23602900
 H                 -5.58303400    1.52307800    3.65598200
 H                 -4.68156500    2.58340500    2.56066000
 C                 -6.39840500   -2.84534100    0.80240100
 H                 -6.77869400   -2.94456700   -0.22294400
 H                 -5.88026200   -3.78215300    1.04213100
 H                 -7.26195000   -2.75711900    1.46982500
 C                 -1.00508400   -4.80210200   -2.90045600
 H                 -1.18608100   -5.26865900   -3.87451000
 H                  0.07692700   -4.82155500   -2.71535300
 H                 -1.47144400   -5.43296700   -2.13290700
 C                 -3.11028300   -0.82422800   -5.21847300
 H                 -3.92923300   -1.42092200   -5.64030400
 H                 -3.49641300    0.18056900   -5.01777300
 H                 -2.34368800   -0.73697300   -5.99961900
 Fe                 0.95937000   -0.28851600    0.44415700
 C                  0.75494800    1.81463500    0.23677800
 C                  1.12774700    1.25341600   -1.00384900
 H                  0.47304500    1.38750600   -1.86234400
 H                  2.17428600    1.12053600   -1.26368300
 C                  1.47554000    1.51873200    1.42505600
 H                  0.98353900    1.84066500    2.34478400
 C                  3.00237900    1.48619000    1.59495600
 H                  3.33112500    2.53321400    1.73191200
 H                  3.21532800    0.99197800    2.55223800
 C                 -0.53724700    2.59883400    0.36982100
 H                 -1.20856700    2.39621000   -0.47176100
 B                  4.03178100    0.89504700    0.54463400
 O                  4.68017300   -0.30400000    0.74046000
 O                  4.49593400    1.56643200   -0.55972700
 C                  5.80336500   -0.38067900   -0.19041600
 C                  5.40792000    0.68625400   -1.28911100
 C                  7.05308400   -0.00231200    0.61382200
 C                  5.91859300   -1.81845100   -0.69132300
 C                  6.56661200    1.53313100   -1.81251000
 C                  4.62284000    0.09481600   -2.46548400
 H                  7.15277000   -0.68757400    1.46240200
 H                  7.96145800   -0.07772300    0.00687600
 H                  6.98468500    1.01632600    1.00967100
 H                  6.72425200   -1.91051900   -1.42867200
 H                  6.15539000   -2.48182900    0.14794500
 H                  4.98812200   -2.16757100   -1.14555600
 H                  7.30582000    0.90724100   -2.32537100
 H                  6.18805200    2.26512200   -2.53423800
 H                  7.06990500    2.07971600   -1.01093500
 H                  4.24080000    0.91161200   -3.08707200
 H                  5.26203600   -0.53611600   -3.09260200
 H                  3.76984400   -0.50251100   -2.12973100
 H                  1.19673400   -1.33357900   -0.69571300
 H                 -1.06529300    2.31926200    1.29078500
 C                 -0.25496200    4.12403900    0.39833800
 H                  0.28429900    4.40233700   -0.51319200
 H                  0.42586500    4.33055500    1.23737200
 C                 -1.51188500    4.93428700    0.57113000
 H                 -2.03439700    4.75492100    1.51406100
 C                 -2.06428500    5.82178400   -0.27353400
 C                 -1.49843100    6.20516700   -1.61941600
 H                 -1.28132900    7.28256300   -1.65560400
 H                 -0.57997600    5.67090800   -1.87485500
 H                 -2.23181900    6.01256900   -2.41553100
 C                 -3.34583700    6.53676800    0.08667700
 H                 -3.20001700    7.62678100    0.10347200
 H                 -4.13132300    6.34279100   -0.65822100
 H                 -3.72585700    6.23096600    1.06748700
 
98
2-TS2J  SCF Done:  E(RM06) =   -1925.57709009  
 C                 -0.21019800    0.45323100    3.35554000
 C                 -0.24123800    1.04461100    4.62997500
 C                 -0.19897000    0.23803800    5.75403100
 C                 -0.13375200   -1.15295200    5.56950100
 C                 -0.11355600   -1.67393600    4.28559600
 N                 -0.14474400   -0.90304100    3.17271600
 H                 -0.22051600    0.66738700    6.75106400
 H                 -0.29820700    2.12643100    4.70708300
 H                 -0.10757100   -1.83109100    6.41668900
 H                 -0.08355800   -2.74251300    4.12217700
 C                 -0.28554700    1.18549600    2.13063600
 H                 -0.40006400    2.26527500    2.15021700
 N                 -0.26206800    0.49132600    1.02404000
 C                 -0.49911100    1.25221100   -0.23939900
 H                 -0.33570100    0.53275400   -1.04092800
 C                  0.50481500    2.39452800   -0.44298200
 C                  0.30533300    3.67720200    0.09479600
 C                  1.65291300    2.16214100   -1.20438300
 C                  1.24585100    4.69519900   -0.08531400
 H                 -0.60965800    3.89782000    0.63835500
 C                  2.61546900    3.16406600   -1.40935200
 H                  1.80066300    1.18532900   -1.65963500
 C                  2.39900100    4.41968100   -0.83721000
 H                  3.13467900    5.20765700   -0.98971100
 C                 -1.95400000    1.72750000   -0.39048300
 C                 -2.30088200    2.37876900   -1.58898300
 C                 -2.94573800    1.52532900    0.56830800
 C                 -3.59780300    2.83549500   -1.82410100
 H                 -1.53948200    2.53672200   -2.34938400
 C                 -4.26205300    1.97990000    0.36321300
 H                 -2.71882700    0.99071100    1.48445000
 C                 -4.57124100    2.63150200   -0.83034600
 H                 -5.58720700    2.98536400   -0.99862400
 C                  3.84809800    2.88026500   -2.23583300
 H                  4.50038800    3.75761100   -2.29602800
 H                  4.43149100    2.05563300   -1.80736800
 H                  3.58379300    2.58786100   -3.26043300
 C                  1.03258600    6.06652400    0.51311900
 H                  0.02115200    6.17351200    0.91889900
 H                  1.74061500    6.25855600    1.33058200
 H                  1.18312000    6.85750600   -0.23183700
 C                 -5.31186800    1.75128300    1.42632900
 H                 -5.06601100    2.28555100    2.35372500
 H                 -6.29822600    2.09386400    1.09619600
 H                 -5.39191800    0.68760500    1.68366500
 C                 -3.95517100    3.54496800   -3.11004400
 H                 -4.26123600    4.58262400   -2.92194200
 H                 -3.10787100    3.56878900   -3.80318200
 H                 -4.79357500    3.05334600   -3.61984100
 Fe                -0.04099200   -1.45930500    1.31630200
 C                  1.77668600   -1.86925000    0.55919400
 C                  0.89258100   -2.01208600   -0.66801200
 H                  1.11934800   -1.20598400   -1.37056400
 H                  1.12250500   -2.96927300   -1.16047500
 C                  1.54534200   -2.77125500    1.62300000
 H                  2.15087000   -2.64342700    2.52151700
 C                  0.36894600   -3.54678900    1.66477100
 H                 -0.00960000   -4.05052900    0.78418700
 H                  0.11323500   -4.04787900    2.59586200
 C                  3.05963000   -1.07927200    0.45959500
 H                  3.40163800   -0.82216600    1.47190900
 H                  2.88436000   -0.13157800   -0.06138000
 B                 -0.76628700   -2.25821400   -0.83265000
 O                 -1.27734800   -3.54684300   -0.91777500
 O                 -1.45223500   -1.39142400   -1.66322400
 C                 -2.23908900   -3.58754300   -2.00489200
 C                 -2.64650900   -2.07169100   -2.15139700
 C                 -1.50164900   -4.14264700   -3.23227700
 C                 -3.37431700   -4.53179100   -1.61314900
 C                 -2.90744900   -1.60164400   -3.58165600
 C                 -3.81920400   -1.66898500   -1.25035900
 H                 -1.07846500   -5.12135800   -2.98129000
 H                 -2.17568300   -4.27237600   -4.08615200
 H                 -0.67893600   -3.48852100   -3.54063400
 H                 -4.15415800   -4.54857000   -2.38334400
 H                 -2.98499700   -5.55070600   -1.50820800
 H                 -3.82872600   -4.24553500   -0.66153400
 H                 -3.76526700   -2.12876400   -4.01530000
 H                 -3.13835400   -0.53090500   -3.57737100
 H                 -2.04078600   -1.75757200   -4.22949600
 H                 -3.93797200   -0.58262000   -1.27924100
 H                 -4.75491300   -2.12439100   -1.59300300
 H                 -3.64468100   -1.95999700   -0.21069900
 H                 -1.55617200   -1.76649900    1.23154500
 C                  4.19556000   -1.84881300   -0.26520200
 H                  3.86003100   -2.13148700   -1.26912900
 H                  4.36294500   -2.79100800    0.28000300
 C                  5.48297600   -1.07002200   -0.31409400
 H                  5.82619100   -0.71388400    0.66031300
 C                  6.25114100   -0.77228000   -1.37683900
 C                  5.96011400   -1.18534700   -2.79967000
 H                  6.76304400   -1.82941800   -3.18658000
 H                  5.01731100   -1.72689500   -2.91151500
 H                  5.92524500   -0.30702100   -3.45982600
 C                  7.53048400    0.01477100   -1.20784700
 H                  8.39938700   -0.56317600   -1.55527700
 H                  7.51339000    0.93619500   -1.80787200
 H                  7.70542900    0.29375000   -0.16322200
 
98
3J  SCF Done:  E(RM06) =   -1925.57559907  
 C                  0.92644100    1.93167700    2.67392600
 C                  1.44809800    2.94624600    3.49507400
 C                  2.00236700    2.61205300    4.71930200
 C                  2.01702500    1.26057700    5.10408100
 C                  1.48860300    0.30494600    4.25065800
 N                  0.95505500    0.61073100    3.04669900
 H                  2.41126500    3.37820800    5.37124700
 H                  1.40388500    3.97625000    3.15370800
 H                  2.42870900    0.95254000    6.05989800
 H                  1.46924000   -0.74305400    4.52598100
 C                  0.28703600    2.14500800    1.41065600
 H                  0.17802700    3.14149700    0.99190000
 N                 -0.16698200    1.06409000    0.82663200
 C                 -0.94146800    1.17571300   -0.43625400
 H                 -0.84399300    0.19326000   -0.90834400
 C                 -0.35225100    2.20581400   -1.40716900
 C                 -0.78896100    3.53924700   -1.43643400
 C                  0.66878600    1.81160000   -2.27659700
 C                 -0.21038000    4.47171300   -2.30353300
 H                 -1.59939700    3.85348000   -0.78429200
 C                  1.26652200    2.72146200   -3.16163000
 H                  1.00593200    0.77689900   -2.26878600
 C                  0.81769500    4.04545500   -3.15819700
 H                  1.27284500    4.76168400   -3.84053900
 C                 -2.43922500    1.39117000   -0.18487700
 C                 -3.32102100    1.14129100   -1.25123000
 C                 -2.95955800    1.83859900    1.02794100
 C                 -4.69597600    1.34025700   -1.11884000
 H                 -2.92240600    0.79186600   -2.20150300
 C                 -4.34098900    2.04626000    1.19255000
 H                 -2.29867300    2.01571800    1.87045900
 C                 -5.19104300    1.79703000    0.11467900
 H                 -6.26205900    1.95448400    0.23233800
 C                  2.35677300    2.26751500   -4.10470900
 H                  2.82618900    3.11656300   -4.61238100
 H                  3.14128200    1.71531300   -3.57298900
 H                  1.96027600    1.59610700   -4.87818500
 C                 -0.67995700    5.90803700   -2.32879500
 H                 -1.49514000    6.07495600   -1.61719800
 H                  0.13428700    6.59930900   -2.07515600
 H                 -1.04112700    6.19311900   -3.32526500
 C                 -4.87930400    2.51828100    2.52341200
 H                 -4.39902600    3.45247200    2.84168000
 H                 -5.95946500    2.69325300    2.48055400
 H                 -4.69004400    1.77832700    3.31199000
 C                 -5.63916900    1.07726200   -2.27027100
 H                 -6.17353600    1.98982100   -2.56552000
 H                 -5.10374600    0.70546800   -3.15014400
 H                 -6.40160300    0.33475500   -2.00175000
 Fe                 0.16823700   -0.58186700    1.74959200
 C                  1.80531900   -1.51873700    0.63036200
 C                  1.18171900   -2.17725900   -0.61100400
 H                  1.10164900   -1.41145100   -1.39634300
 H                  1.91995700   -2.90341800   -0.99513400
 C                  1.64996700   -2.01434300    1.94674100
 H                  2.41537700   -1.70143700    2.65793000
 C                  0.45492100   -2.53207300    2.48894700
 H                 -0.21736600   -3.14365900    1.89240100
 H                  0.41754000   -2.75109400    3.55354200
 C                  3.08114300   -0.74260400    0.32593200
 H                  3.37562100   -0.16416900    1.21139400
 H                  2.88831400   -0.00913400   -0.46876800
 B                 -0.18754900   -2.96891200   -0.62211600
 O                 -0.31239400   -4.30534500   -0.32545800
 O                 -1.35867800   -2.41908000   -1.08773400
 C                 -1.61302700   -4.75855700   -0.81089200
 C                 -2.42543300   -3.40735900   -0.93363700
 C                 -1.35674200   -5.44535800   -2.15864300
 C                 -2.17881900   -5.76655600    0.18677500
 C                 -3.34331500   -3.31110200   -2.15098600
 C                 -3.20389900   -3.03726700    0.33371000
 H                 -0.64887500   -6.26804800   -2.01177200
 H                 -2.27818700   -5.85929600   -2.58180100
 H                 -0.92126500   -4.75362300   -2.88750400
 H                 -3.17327900   -6.10638000   -0.12478400
 H                 -1.52388000   -6.64351500    0.23401000
 H                 -2.25489400   -5.34777400    1.19318700
 H                 -4.12861000   -4.07421600   -2.10652900
 H                 -3.82963600   -2.32989100   -2.16541500
 H                 -2.79535100   -3.43058300   -3.08918600
 H                 -3.59417900   -2.02023300    0.23029200
 H                 -4.05044300   -3.71434000    0.49124300
 H                 -2.56917100   -3.05944600    1.22453200
 H                 -1.18531200   -0.59394900    2.52110000
 C                  4.29186200   -1.61529500   -0.10801600
 H                  4.03590000   -2.18040100   -1.00954100
 H                  4.47612200   -2.35825700    0.68306600
 C                  5.53752400   -0.79595900   -0.31565300
 H                  5.91501700   -0.31656800    0.59082600
 C                  6.21303300   -0.56170200   -1.45394500
 C                  5.85050200   -1.12332800   -2.80768700
 H                  6.67830700   -1.72228900   -3.21423800
 H                  4.95833200   -1.75441900   -2.79227300
 H                  5.67606000   -0.31209600   -3.52933500
 C                  7.44357700    0.31560300   -1.45655500
 H                  8.32372600   -0.23602700   -1.81837900
 H                  7.31823800    1.17323100   -2.13370800
 H                  7.67393000    0.70302700   -0.45825700
 
98
2-TS3I  SCF Done:  E(RM06) =   -1925.56060722  
 C                  0.07543800   -1.25212100    2.87035000
 C                  0.07817900   -1.84285000    4.15864700
 C                  1.22612600   -1.82468700    4.91639300
 C                  2.38639500   -1.20518800    4.37932200
 C                  2.32603600   -0.61123400    3.13954000
 N                  1.19635400   -0.60026100    2.37129300
 H                  1.25000800   -2.27799100    5.90327800
 H                 -0.83282500   -2.31289000    4.51987600
 H                  3.31753800   -1.18486300    4.93738000
 H                  3.19299000   -0.12232800    2.70780200
 C                 -0.98412900   -1.27625100    1.94735900
 H                 -1.92272100   -1.77886100    2.15421300
 N                 -0.73873000   -0.67465800    0.77784900
 C                 -1.74327700   -0.80237800   -0.30970500
 H                 -1.69443900    0.14059500   -0.85776700
 C                 -3.19168700   -0.93597400    0.18691300
 C                 -3.82990100   -2.17303000    0.31094900
 C                 -3.90063200    0.22451800    0.53795000
 C                 -5.15045000   -2.26952600    0.78037800
 H                 -3.30288600   -3.08085300    0.02940300
 C                 -5.21529200    0.16294500    1.00612400
 H                 -3.41764600    1.19361500    0.44273100
 C                 -5.82659500   -1.09589500    1.12156400
 H                 -6.85295400   -1.15775100    1.48004000
 C                 -1.37169400   -1.90128900   -1.31041800
 C                 -1.82685000   -1.77827900   -2.63313400
 C                 -0.63237000   -3.02977900   -0.95423700
 C                 -1.55629900   -2.75849000   -3.59063100
 H                 -2.40694900   -0.90190200   -2.91754500
 C                 -0.34545200   -4.03443500   -1.89377400
 H                 -0.26151000   -3.13016200    0.06208200
 C                 -0.81357700   -3.88501100   -3.20160700
 H                 -0.59397600   -4.65732300   -3.93728400
 C                 -5.96885500    1.41775500    1.38295200
 H                 -6.92602200    1.48584800    0.85053000
 H                 -6.19865300    1.43775600    2.45653300
 H                 -5.38941500    2.31716100    1.15029400
 C                 -5.81853300   -3.62047500    0.89663200
 H                 -5.89385300   -4.11346700   -0.08134800
 H                 -5.24887600   -4.29416300    1.54952100
 H                 -6.83057100   -3.53369400    1.30573900
 C                  0.46758800   -5.24287800   -1.48918800
 H                  0.52610500   -5.97650100   -2.30017900
 H                  1.49376300   -4.95997100   -1.21954000
 H                  0.03514900   -5.74262100   -0.61314700
 C                 -2.04311400   -2.61683000   -5.01459300
 H                 -2.68124200   -3.46137700   -5.30530200
 H                 -2.62289900   -1.69786700   -5.15042000
 H                 -1.20538700   -2.59149000   -5.72376200
 Fe                 0.89638600    0.26865500    0.70134600
 C                  0.48787000    2.14437800   -0.00157900
 C                  0.86318600    1.32151100   -1.12195300
 H                  0.12241700    1.19551500   -1.91019000
 H                  1.87571200    1.40019300   -1.51202700
 C                  1.37719900    2.23911000    1.09923200
 H                  0.96448900    2.73298300    1.97906600
 C                  2.91173000    2.34868500    1.04597500
 H                  3.14948200    3.37552600    0.71332100
 H                  3.26858400    2.28845000    2.08166100
 C                 -0.89767800    2.74820900    0.10746900
 H                 -1.60538200    2.20732800   -0.52969300
 B                  3.87659400    1.41674200    0.19701600
 O                  4.62462000    0.41568200    0.77042100
 O                  4.16611400    1.59465600   -1.13456900
 C                  5.65141400    0.00909800   -0.18710600
 C                  5.04752600    0.50647900   -1.55950500
 C                  6.93562700    0.74165200    0.22125200
 C                  5.84983700   -1.50001400   -0.07293300
 C                  6.06403100    1.07546600   -2.54667400
 C                  4.16897200   -0.53921900   -2.25612400
 H                  7.18023400    0.48252400    1.25681800
 H                  7.78250000    0.45384500   -0.41064700
 H                  6.81619800    1.82884800    0.16545200
 H                  6.57282900   -1.85460600   -0.81638700
 H                  6.24215800   -1.74542200    0.92005200
 H                  4.91265200   -2.04520300   -0.20934500
 H                  6.78203100    0.30578800   -2.85163300
 H                  5.54585400    1.42642900   -3.44572300
 H                  6.61565600    1.91915100   -2.12459200
 H                  3.64895800   -0.06871400   -3.09745700
 H                  4.77084100   -1.36454800   -2.65119100
 H                  3.41340600   -0.95397700   -1.58121700
 H                  1.03646200   -0.21694800   -0.76093500
 H                 -1.26472200    2.66552300    1.13941100
 C                 -0.92062200    4.24260300   -0.30977100
 H                 -0.58435500    4.33274000   -1.34843300
 H                 -0.18404700    4.78178900    0.30424700
 C                 -2.27877700    4.86069300   -0.10816400
 H                 -2.59987800    4.90115400    0.93540600
 C                 -3.13315300    5.33733900   -1.02982000
 C                 -2.87415400    5.36673400   -2.51665900
 H                 -2.91646800    6.39758800   -2.89674100
 H                 -1.90506500    4.94667900   -2.79767900
 H                 -3.65253100    4.80806900   -3.05596600
 C                 -4.46997900    5.91106800   -0.62065400
 H                 -4.56402400    6.96069800   -0.93549900
 H                 -5.29763900    5.37006400   -1.10204200
 H                 -4.62181200    5.86817100    0.46332000
 
98
2-TS3J  SCF Done:  E(RM06) =   -1925.56622784  
 C                 -0.61588800   -2.14241200    2.64633600
 C                 -0.97753100   -3.22007500    3.49729300
 C                 -1.60928000   -2.97126300    4.69233500
 C                 -1.88492100   -1.62700100    5.05280200
 C                 -1.52733600   -0.61458200    4.18953500
 N                 -0.91274300   -0.82824700    2.99510800
 H                 -1.88902200   -3.78715500    5.35299700
 H                 -0.74084200   -4.23239500    3.18082000
 H                 -2.36750300   -1.38439100    5.99423200
 H                 -1.72086600    0.42183900    4.44432500
 C                  0.07056900   -2.24599400    1.42763500
 H                  0.37945100   -3.19493800    1.00362400
 N                  0.32119000   -1.06696900    0.83419300
 C                  1.11789900   -1.04162400   -0.41465000
 H                  0.94251600   -0.04919700   -0.84327200
 C                  0.62386100   -2.06228600   -1.44906500
 C                  1.17480100   -3.34897200   -1.55483700
 C                 -0.42227600   -1.70828300   -2.30537000
 C                  0.68613800   -4.27327900   -2.48349800
 H                  2.00706000   -3.63089200   -0.91540800
 C                 -0.93505500   -2.61131800   -3.24901100
 H                 -0.84692900   -0.70856100   -2.24154900
 C                 -0.37070600   -3.88776900   -3.32263300
 H                 -0.75542000   -4.59739400   -4.05352200
 C                  2.63009100   -1.12734400   -0.16461000
 C                  3.49134700   -0.90127600   -1.25408500
 C                  3.18672200   -1.38703300    1.08702600
 C                  4.87866800   -0.94326500   -1.10780200
 H                  3.06630100   -0.69645700   -2.23453900
 C                  4.58154900   -1.43603900    1.26603200
 H                  2.53757500   -1.54737000    1.94202000
 C                  5.40962900   -1.21496300    0.16499700
 H                  6.49030000   -1.24980900    0.29432300
 C                 -2.06744000   -2.20143400   -4.16248000
 H                 -2.32621300   -3.00165500   -4.86371600
 H                 -2.97095900   -1.95229100   -3.59091700
 H                 -1.80594500   -1.31205800   -4.75030000
 C                  1.28362300   -5.65725100   -2.59440700
 H                  2.10934900   -5.79457600   -1.88855400
 H                  0.53514000   -6.43395000   -2.39010200
 H                  1.67091700   -5.84581800   -3.60407500
 C                  5.15808800   -1.71986500    2.63403100
 H                  4.82557700   -2.69459200    3.01427400
 H                  6.25305600   -1.72401400    2.61479300
 H                  4.83714500   -0.96719500    3.36578800
 C                  5.79680200   -0.71012700   -2.28589600
 H                  6.38573800   -1.60761900   -2.51728200
 H                  5.23355400   -0.44211600   -3.18600200
 H                  6.51274400    0.09674600   -2.08357200
 Fe                -0.38092300    0.43648500    1.64971900
 C                 -2.01618800    1.29443000    0.63922600
 C                 -1.45338400    2.06806200   -0.56907800
 H                 -1.38389100    1.36509200   -1.41001000
 H                 -2.22967800    2.79581400   -0.86226600
 C                 -1.91448200    1.75070800    1.97952900
 H                 -2.64852200    1.35475100    2.67870400
 C                 -0.73142200    2.33490200    2.54169800
 H                 -0.19248900    3.09330500    1.97770800
 H                 -0.75990000    2.55787700    3.60700800
 C                 -3.23923100    0.44973800    0.29944200
 H                 -3.47852600   -0.19457100    1.15466700
 H                 -2.99902900   -0.22252900   -0.53410800
 B                 -0.11095600    2.90865200   -0.57272400
 O                 -0.03080600    4.22073600   -0.17081200
 O                  1.06670600    2.44647000   -1.11190800
 C                  1.22796700    4.77096700   -0.66999400
 C                  2.09414300    3.47262000   -0.91900200
 C                  0.88234100    5.53811300   -1.95238100
 C                  1.78547800    5.73260100    0.37657400
 C                  2.97108000    3.50893900   -2.16879900
 C                  2.93089600    3.04867200    0.29311600
 H                  0.13637900    6.30486600   -1.71788200
 H                  1.76171900    6.03616200   -2.37394100
 H                  0.45766800    4.87838300   -2.71637800
 H                  2.74950300    6.14232600    0.05419700
 H                  1.09245000    6.57022800    0.51083600
 H                  1.92215100    5.24852100    1.34664100
 H                  3.72198200    4.30377900   -2.09376400
 H                  3.50058100    2.55592800   -2.27188400
 H                  2.38445000    3.66982000   -3.07685900
 H                  3.36106100    2.06042600    0.10520600
 H                  3.75245800    3.75027400    0.47283100
 H                  2.32678700    2.98241100    1.20359900
 H                  0.45869000    1.32160300    2.64970100
 C                 -4.50812100    1.26378100   -0.07357900
 H                 -4.31101800    1.87222800   -0.96178200
 H                 -4.71395700    1.96742400    0.74773400
 C                 -5.70831600    0.37757700   -0.27436000
 H                 -6.01638700   -0.16677400    0.62151900
 C                 -6.41720100    0.15706900   -1.39469400
 C                 -6.14856800    0.80497800   -2.73148000
 H                 -7.02940500    1.36698500   -3.07427200
 H                 -5.29856000    1.49197400   -2.71900100
 H                 -5.95304600    0.04235200   -3.49913500
 C                 -7.59174300   -0.79372100   -1.39073700
 H                 -8.51848200   -0.28071200   -1.68712900
 H                 -7.44562200   -1.60849500   -2.11496300
 H                 -7.75327600   -1.24248800   -0.40473200
 
98
2-TS3M  SCF Done:  E(RM06) =   -1925.55883614  
 C                  0.79877200    2.61885000    1.82495900
 C                  1.18589300    3.82549300    2.46178000
 C                  2.21151000    3.82054100    3.37758500
 C                  2.85948500    2.59184500    3.66475200
 C                  2.46496200    1.44997600    3.00404300
 N                  1.46533600    1.42437600    2.07881600
 H                  2.51481900    4.73475000    3.87976800
 H                  0.65100500    4.73814800    2.21293600
 H                  3.65503400    2.53564500    4.40119300
 H                  2.93353900    0.49610700    3.21454000
 C                 -0.27739400    2.46577900    0.93471400
 H                 -0.90556700    3.29545200    0.62769500
 N                 -0.46784000    1.21349000    0.50429100
 C                 -1.64501900    0.91316400   -0.34211500
 H                 -1.40312500   -0.03592900   -0.83412400
 C                 -1.83409300    1.93846600   -1.46720200
 C                 -2.69457300    3.03289500   -1.34810200
 C                 -1.08851100    1.78958200   -2.64707400
 C                 -2.81262700    3.98034300   -2.37851800
 H                 -3.29349000    3.15253700   -0.44884500
 C                 -1.18658500    2.71158200   -3.69194000
 H                 -0.41892800    0.93786400   -2.74840400
 C                 -2.05496500    3.80439300   -3.53907200
 H                 -2.14254400    4.52966000   -4.34646400
 C                 -2.91900200    0.66093500    0.47694300
 C                 -4.06410000    0.20175700   -0.19914200
 C                 -2.97996800    0.83259300    1.85907800
 C                 -5.25042000   -0.07429700    0.48224800
 H                 -4.02909500    0.06693300   -1.27831800
 C                 -4.16153600    0.56256100    2.57347900
 H                 -2.10096400    1.16893000    2.39955900
 C                 -5.28261000    0.11406800    1.87454900
 H                 -6.20126600   -0.09892600    2.41899300
 C                 -0.39156400    2.53813200   -4.96538100
 H                 -1.04962200    2.36678800   -5.82762200
 H                  0.20287500    3.43255700   -5.19054900
 H                  0.29506500    1.68801000   -4.89611200
 C                 -3.74628600    5.15901300   -2.22507100
 H                 -4.77826200    4.83081900   -2.04621900
 H                 -3.45990000    5.78776200   -1.37196400
 H                 -3.74530500    5.79018500   -3.11985800
 C                 -4.19816400    0.75661800    4.07173200
 H                 -5.17538500    0.48899200    4.48732000
 H                 -3.43933200    0.14066600    4.57112500
 H                 -3.99148600    1.79964700    4.34501600
 C                 -6.47895900   -0.55987900   -0.25228000
 H                 -7.30845400    0.15348600   -0.15904100
 H                 -6.27867500   -0.69939900   -1.31977100
 H                 -6.83517000   -1.51663400    0.15074800
 Fe                 0.86232200   -0.01381000    0.97569400
 C                  2.63699500   -0.82935800    0.32883400
 C                  1.76384200   -0.60881800   -0.76007100
 H                  2.06479200    0.06055400   -1.56294000
 H                  1.04615300   -1.37680400   -1.06022700
 C                  2.17921500   -1.61979000    1.44978600
 H                  2.85879600   -1.55115300    2.30078400
 C                  1.63209200   -3.05627800    1.34446500
 H                  2.48688700   -3.69312400    1.06761600
 H                  1.34222500   -3.35924400    2.35973400
 C                  3.95111800   -0.07690500    0.39702800
 H                  3.85890100    0.89297800   -0.10827000
 B                  0.43237700   -3.48593100    0.40695000
 O                 -0.86866400   -3.56944300    0.84317100
 O                  0.59495200   -3.96193100   -0.87227000
 C                 -1.60435600   -4.40179100   -0.10678100
 C                 -0.72343300   -4.28483000   -1.41362100
 C                 -1.62531600   -5.81536100    0.48911500
 C                 -3.02854400   -3.86813100   -0.22925300
 C                 -0.60109800   -5.57000800   -2.23047100
 C                 -1.13330300   -3.12615800   -2.32917100
 H                 -2.08695900   -5.77688200    1.48137400
 H                 -2.20629800   -6.50585400   -0.13135000
 H                 -0.61393300   -6.21947800    0.60323500
 H                 -3.59582600   -4.44292400   -0.97043600
 H                 -3.54075900   -3.96378000    0.73423200
 H                 -3.04974300   -2.81407600   -0.51459900
 H                 -1.57987000   -5.88633100   -2.60873500
 H                  0.05233900   -5.39682600   -3.09255900
 H                 -0.17422300   -6.38750100   -1.64399300
 H                 -0.36852300   -2.99031000   -3.10134000
 H                 -2.08746100   -3.32814200   -2.82723000
 H                 -1.22877100   -2.18590300   -1.77691700
 H                  0.93943700   -0.96303900    2.20605000
 H                  4.22629900    0.13053100    1.43674400
 C                  5.10142200   -0.87996900   -0.26543700
 H                  4.84710100   -1.07159700   -1.31297500
 H                  5.15981500   -1.86427300    0.22422900
 C                  6.43094800   -0.18598200   -0.13227000
 H                  6.77511900   -0.07231900    0.89854400
 C                  7.22048500    0.31361100   -1.09818300
 C                  6.91882200    0.26250600   -2.57629800
 H                  7.70945400   -0.27923700   -3.11535600
 H                  5.96533000   -0.21793200   -2.80951200
 H                  6.89642400    1.27651600   -3.00059000
 C                  8.52734700    0.98979700   -0.75444500
 H                  9.37550400    0.48213500   -1.23673200
 H                  8.54298500    2.02812300   -1.11652900
 H                  8.71109600    1.00479100    0.32524000
 
98
2-TS2K  SCF Done:  E(RM06) =   -1925.52356167  
 C                 -0.80015800    0.33374300    2.84129900
 C                 -0.93971600    0.49565200    4.23433200
 C                  0.18855900    0.56512200    5.02829100
 C                  1.45139500    0.46893100    4.41299700
 C                  1.53217500    0.29641800    3.04186100
 N                  0.43868700    0.22059600    2.24481500
 H                  0.10386000    0.69496000    6.10333900
 H                 -1.93793300    0.57182600    4.65575400
 H                  2.36534300    0.52260100    4.99619100
 H                  2.48449100    0.18524100    2.54141400
 C                 -1.86831700    0.29862000    1.90627500
 H                 -2.90902000    0.40342900    2.19455600
 N                 -1.47749200    0.17280600    0.65138500
 C                 -2.46676400    0.15272900   -0.45293000
 H                 -1.88912200    0.43686400   -1.33911400
 C                 -3.54015400    1.23342700   -0.27347900
 C                 -4.81101300    0.95161100    0.23216900
 C                 -3.21633100    2.55864500   -0.60274400
 C                 -5.75848100    1.97201700    0.41876700
 H                 -5.07874100   -0.07271200    0.47820000
 C                 -4.13661000    3.59495500   -0.42939100
 H                 -2.22653100    2.78217800   -0.99560400
 C                 -5.40486800    3.28222400    0.08630200
 H                 -6.13166000    4.08070800    0.22661500
 C                 -3.03822600   -1.24001000   -0.73427600
 C                 -3.64970800   -1.45195500   -1.98177800
 C                 -2.99022400   -2.28974600    0.18114900
 C                 -4.21251700   -2.68452600   -2.31462300
 H                 -3.68944900   -0.63667800   -2.70175900
 C                 -3.54721800   -3.54392600   -0.12611100
 H                 -2.50255800   -2.14965800    1.14109600
 C                 -4.15489000   -3.72288800   -1.36971100
 H                 -4.58774100   -4.69087800   -1.61718800
 C                 -3.78873200    5.01829200   -0.79934000
 H                 -4.36700900    5.35698200   -1.66944800
 H                 -4.01124200    5.71097800    0.02168800
 H                 -2.72688300    5.11908300   -1.04666200
 C                 -7.13577400    1.64537400    0.94840200
 H                 -7.73902100    1.12531700    0.19198800
 H                 -7.08370800    0.98620900    1.82334600
 H                 -7.67912200    2.55082000    1.23835900
 C                 -3.47007000   -4.67127100    0.87728500
 H                 -3.98950100   -5.56533200    0.51674400
 H                 -2.42780000   -4.94828200    1.08232200
 H                 -3.91867500   -4.38562600    1.83746200
 C                 -4.86760000   -2.90741700   -3.65816100
 H                 -5.92008400   -3.19911000   -3.54670700
 H                 -4.83480400   -2.00291300   -4.27433100
 H                 -4.37106800   -3.71152200   -4.21656700
 Fe                 0.33090100    0.03016600    0.32912400
 C                  1.25244500    1.67672100   -0.07110700
 H                  1.64507000    2.20873300    0.80029200
 C                  2.25285000    0.67913800   -0.69965400
 B                  2.54732200   -0.89879500   -0.20799000
 O                  3.18461100   -1.17511200    0.99176500
 O                  2.84541900   -1.84139700   -1.17195600
 C                  4.05604500   -2.32727500    0.80438600
 C                  3.48989400   -2.97216400   -0.52333400
 C                  5.48197100   -1.77796100    0.66442300
 C                  3.96202500   -3.21304800    2.04570600
 C                  4.55116800   -3.52344900   -1.47541500
 C                  2.41212200   -4.03697800   -0.27982300
 H                  5.72827600   -1.19159600    1.55636700
 H                  6.21900200   -2.58320500    0.57357200
 H                  5.57859100   -1.12167500   -0.20646400
 H                  4.56469200   -4.12076700    1.92524600
 H                  4.34609800   -2.66981900    2.91649100
 H                  2.93068200   -3.50448700    2.25870700
 H                  5.10165400   -4.35040300   -1.01197700
 H                  4.06656700   -3.90813800   -2.37947600
 H                  5.26738200   -2.75541300   -1.77858800
 H                  1.95400700   -4.30265100   -1.23859300
 H                  2.83974200   -4.94618600    0.15677800
 H                  1.62007600   -3.66719800    0.37685500
 H                  0.42676100   -1.55383700    0.22387300
 H                  0.85454000    2.37582600   -0.81056100
 C                  2.15888300    0.66115600   -2.22029800
 C                  0.99364600    0.44285100   -2.84252900
 H                  0.90930600    0.41784200   -3.92656700
 H                  0.07494100    0.25128400   -2.28689200
 C                  3.42951900    0.88682300   -3.01378000
 C                  4.02162700    2.32235600   -2.95346100
 H                  4.19596300    0.17321000   -2.67982800
 H                  3.22313700    3.04864600   -3.13638900
 H                  4.71464400    2.40788300   -3.80523800
 C                  4.79287000    2.64412300   -1.69957800
 H                  5.58393800    1.92550700   -1.46995600
 C                  4.66778200    3.69843300   -0.87472500
 C                  3.64961700    4.80165300   -1.02992300
 C                  5.58624000    3.86033000    0.31442700
 H                  4.14846400    5.77008700   -1.18174300
 H                  2.96313800    4.64470400   -1.86544000
 H                  3.04874500    4.90362900   -0.11559800
 H                  6.14510700    4.80590800    0.25752100
 H                  5.01604500    3.89540300    1.25405300
 H                  6.31166300    3.04270100    0.38746000
 H                  3.22456000    0.65091400   -4.06471700
 H                  3.25573700    1.00413300   -0.39142500
 
98
2-3K  SCF Done:  E(RM06) =   -1925.52630421  
 C                  0.93661500   -2.59247600   -1.84573900
 C                  1.12271000   -3.53077500   -2.86660200
 C                  0.05813600   -4.34550200   -3.23733100
 C                 -1.16773300   -4.19259700   -2.57841400
 C                 -1.28310300   -3.25183100   -1.55991700
 N                 -0.25438700   -2.46767600   -1.18295100
 H                  0.17477900   -5.08062300   -4.02799400
 H                  2.08859800   -3.60169300   -3.35768000
 H                 -2.02780200   -4.79852700   -2.84485600
 H                 -2.20838800   -3.09207300   -1.02056400
 C                  1.94351400   -1.65583900   -1.39405000
 H                  2.94469700   -1.67160000   -1.81891100
 N                  1.56480100   -0.81933500   -0.47524400
 C                  2.49592200    0.17757400    0.09877600
 H                  1.94479500    1.12367300    0.03710000
 C                  3.79990400    0.36980200   -0.67674400
 C                  4.94971400   -0.37589800   -0.40374600
 C                  3.83144200    1.31164700   -1.71716900
 C                  6.12449900   -0.19644900   -1.15187500
 H                  4.94354000   -1.09843300    0.40854900
 C                  4.98543700    1.51555300   -2.47811700
 H                  2.93856400    1.89572700   -1.93211200
 C                  6.12372300    0.74907900   -2.18112800
 H                  7.03108900    0.89947000   -2.76386500
 C                  2.70673400   -0.11394700    1.58582900
 C                  2.97302900    0.95745300    2.45251200
 C                  2.66701100   -1.41126300    2.10323400
 C                  3.20169600    0.74748600    3.81387900
 H                  3.00372900    1.96982800    2.05500500
 C                  2.88679500   -1.65348200    3.47057100
 H                  2.46411700   -2.25183500    1.44406500
 C                  3.15467400   -0.56760700    4.30630000
 H                  3.32665100   -0.74307900    5.36690800
 C                  5.02052100    2.54310600   -3.58537200
 H                  5.70853000    3.36444900   -3.34515200
 H                  5.36595900    2.10297900   -4.52917700
 H                  4.03098000    2.97819300   -3.75884100
 C                  7.35881100   -1.01060300   -0.83913300
 H                  7.67949600   -0.86517200    0.20026200
 H                  7.17329600   -2.08490600   -0.96813600
 H                  8.19524900   -0.73547600   -1.48980500
 C                  2.81500200   -3.06131800    4.01492000
 H                  3.18142300   -3.11165800    5.04545700
 H                  1.78239000   -3.43517700    4.01129500
 H                  3.40969400   -3.75676100    3.40975200
 C                  3.48730200    1.90204900    4.74568000
 H                  4.45231500    1.77568400    5.25311500
 H                  3.51359500    2.85465800    4.20682400
 H                  2.72225700    1.98061900    5.52881600
 Fe                -0.27511100   -1.12923000    0.19802300
 C                 -1.11854600    0.31698700   -0.86177700
 H                 -1.46262100   -0.12438300   -1.80747300
 C                 -2.31564800    1.01753100   -0.18403600
 B                 -3.52905800    0.01847600    0.06502200
 O                 -4.00665500   -0.84050500   -0.90887900
 O                 -4.35433200    0.05754800    1.16911400
 C                 -5.34316800   -1.26417800   -0.52269000
 C                 -5.35992400   -0.98372200    1.03245800
 C                 -6.32499500   -0.38721100   -1.31298200
 C                 -5.52787000   -2.72848200   -0.91736800
 C                 -6.68279300   -0.44699600    1.57894900
 C                 -4.89301000   -2.17337200    1.88079500
 H                 -6.12601500   -0.50535800   -2.38368800
 H                 -7.36669900   -0.67014300   -1.12621000
 H                 -6.20437200    0.67262900   -1.06507500
 H                 -6.51835700   -3.09218600   -0.61938700
 H                 -5.44787100   -2.82935300   -2.00570300
 H                 -4.77268500   -3.37257700   -0.45975400
 H                 -7.48717600   -1.18101500    1.45179000
 H                 -6.58086400   -0.24388300    2.65075100
 H                 -6.98080300    0.48337900    1.08844400
 H                 -4.77977200   -1.84447700    2.91959200
 H                 -5.61859200   -2.99416600    1.86093500
 H                 -3.92142900   -2.54632700    1.54417700
 H                 -1.64567200   -1.58596300    0.92191400
 H                 -0.35612700    1.07393100   -1.12040800
 C                 -1.97929000    1.83463900    1.04784900
 C                 -0.83809800    1.69860200    1.73951700
 H                 -0.63855900    2.27766000    2.64011900
 H                 -0.04755500    1.01381000    1.44046100
 C                 -2.99101600    2.88657000    1.48320100
 C                 -2.67069000    4.31986900    0.97840700
 H                 -3.99481200    2.60303200    1.14765600
 H                 -1.67002300    4.59971900    1.32330000
 H                 -3.37450500    5.00325000    1.47986400
 C                 -2.81193200    4.50729800   -0.50892100
 H                 -3.81253500    4.29342200   -0.89252300
 C                 -1.89093000    4.91191400   -1.40059500
 C                 -0.45819500    5.25499700   -1.07118800
 C                 -2.24479800    5.06369100   -2.86193700
 H                 -0.24281500    6.30541700   -1.31656400
 H                 -0.20448000    5.09592100   -0.02034700
 H                  0.23076400    4.64916400   -1.67681900
 H                 -2.07054600    6.09338900   -3.20772900
 H                 -1.61679900    4.41625600   -3.49100500
 H                 -3.29275100    4.81326900   -3.05935200
 H                 -3.02819600    2.92377100    2.57927500
 H                 -2.74322600    1.74008500   -0.91079400
 
98
2-3L  SCF Done:  E(RM06) =   -1925.52901843  
 C                 -0.64135500    0.29083800    2.81924000
 C                 -0.67032400    0.73032400    4.15316100
 C                  0.36617500    0.38752500    5.00552400
 C                  1.42469700   -0.38295300    4.49485400
 C                  1.39266800   -0.79458800    3.17200200
 N                  0.37518400   -0.49558000    2.33266900
 H                  0.36758600    0.71676500    6.04016700
 H                 -1.50347300    1.34100600    4.48884800
 H                  2.26910500   -0.66004100    5.11817100
 H                  2.19472800   -1.38421600    2.74845500
 C                 -1.62012900    0.61457800    1.82596400
 H                 -2.47784000    1.24194100    2.05078500
 N                 -1.38807400    0.11436500    0.63961100
 C                 -2.32706300    0.36496900   -0.48350000
 H                 -1.69452300    0.32876300   -1.37595800
 C                 -2.94716200    1.76797300   -0.44523500
 C                 -4.21371900    2.01539700    0.08913400
 C                 -2.20166400    2.84505400   -0.95148100
 C                 -4.74030900    3.31736300    0.13492400
 H                 -4.81141900    1.18946900    0.46570400
 C                 -2.69864100    4.14990300   -0.92307500
 H                 -1.21691500    2.65881700   -1.37472600
 C                 -3.97211600    4.36787000   -0.37218400
 H                 -4.37277500    5.37999300   -0.34557900
 C                 -3.36687900   -0.74718800   -0.63668900
 C                 -3.86495300   -1.00962800   -1.92284700
 C                 -3.86909400   -1.47209500    0.44365400
 C                 -4.85261600   -1.97346100   -2.13642400
 H                 -3.47797900   -0.44654400   -2.77020400
 C                 -4.86091300   -2.45020200    0.26075000
 H                 -3.47708800   -1.29856800    1.44176900
 C                 -5.34219700   -2.68498400   -1.02919500
 H                 -6.10966000   -3.44231100   -1.18125800
 C                 -1.89667000    5.30413800   -1.47806000
 H                 -2.41433900    5.78171400   -2.32025200
 H                 -1.73741700    6.08104200   -0.71942200
 H                 -0.91444200    4.97513200   -1.83230200
 C                 -6.11619000    3.56146700    0.71100200
 H                 -6.89081200    3.05456200    0.12081800
 H                 -6.19559100    3.17850200    1.73636500
 H                 -6.35781500    4.62919300    0.73180000
 C                 -5.37452000   -3.23891400    1.44321800
 H                 -6.20864300   -3.88949400    1.16001000
 H                 -4.58522700   -3.87264000    1.86854000
 H                 -5.72084000   -2.57765900    2.24765500
 C                 -5.38522000   -2.25340500   -3.52275500
 H                 -6.46762000   -2.07883200   -3.57795300
 H                 -4.90531200   -1.61594300   -4.27257900
 H                 -5.21527500   -3.29830700   -3.81296000
 Fe                 0.18220100   -0.93000800    0.47774200
 C                  1.43326300    0.59596200   -0.16355700
 H                  1.81737500    1.05029600    0.76187500
 C                  2.64137900    0.12243000   -1.00848200
 B                  2.92362200   -1.38250300   -0.62843500
 O                  1.93423600   -2.12298600    0.00889700
 O                  4.00739900   -2.14060800   -0.96342200
 C                  2.39586300   -3.52773000    0.13351700
 C                  3.62937600   -3.54795100   -0.86292900
 C                  2.78515400   -3.75068800    1.59495200
 C                  1.26358900   -4.47327100   -0.25238200
 C                  4.84103300   -4.33423700   -0.36773000
 C                  3.26515200   -3.99226200   -2.28557000
 H                  1.90891800   -3.59356500    2.23013900
 H                  3.13178500   -4.77750600    1.75036100
 H                  3.58021900   -3.06953400    1.91602100
 H                  1.62995000   -5.50656700   -0.26101600
 H                  0.45119600   -4.39849200    0.47405400
 H                  0.85219400   -4.24100900   -1.23738000
 H                  4.59510600   -5.39470600   -0.24337200
 H                  5.64673800   -4.26047200   -1.10595400
 H                  5.21910300   -3.94986000    0.58278800
 H                  4.12654200   -3.82083400   -2.93954100
 H                  3.01371200   -5.05686100   -2.32453400
 H                  2.42148900   -3.42015400   -2.68471600
 H                 -0.61719000   -2.31622800    0.69164800
 H                  0.88318700    1.39203100   -0.68852500
 C                  3.92493600    0.99271500   -0.83934100
 H                  4.22600000    0.98051900    0.21714100
 C                  3.76744800    2.46014200   -1.29059500
 H                  2.98365300    2.93899100   -0.69612700
 H                  3.41081600    2.46612500   -2.33216800
 C                  5.06344200    3.22263100   -1.21456500
 H                  5.84276400    2.84968600   -1.88391700
 C                  5.38392100    4.26738100   -0.43197800
 C                  4.45388700    4.92031100    0.56188100
 C                  6.75896900    4.89083400   -0.49873700
 H                  4.30530400    5.98207200    0.31663600
 H                  3.46993300    4.44722300    0.61073500
 H                  4.88831000    4.89631100    1.57178400
 H                  6.70006400    5.95588000   -0.76753800
 H                  7.26302000    4.84769400    0.47802100
 H                  7.40091400    4.39192500   -1.23291400
 H                  4.75393000    0.53447600   -1.39945700
 C                  2.33331200   -0.01839800   -2.49143400
 H                  3.21034500   -0.17822900   -3.12326200
 C                  1.13203800   -0.01338800   -3.08243500
 H                  1.03098100   -0.15591300   -4.15634300
 H                  0.21165300    0.13756400   -2.52480100
 
98
2-TS3L  SCF Done:  E(RM06) =   -1925.51907895  
 C                 -0.92465900    0.55958500    2.77673600
 C                 -1.08937100    0.74141400    4.16502700
 C                  0.02050100    0.74976100    4.98689200
 C                  1.29066200    0.57206700    4.40486600
 C                  1.39522700    0.38721900    3.03727500
 N                  0.32012500    0.37458000    2.21208000
 H                 -0.08322800    0.89229400    6.05868200
 H                 -2.09173500    0.87743000    4.56082500
 H                  2.19116100    0.57482300    5.01102400
 H                  2.35163000    0.21867800    2.56195900
 C                 -1.96956700    0.56850900    1.81587200
 H                 -3.01096200    0.72398800    2.07760100
 N                 -1.55639600    0.41084400    0.57111300
 C                 -2.52923700    0.39030800   -0.55086100
 H                 -1.94057400    0.68651700   -1.42445300
 C                 -3.62681700    1.44850000   -0.37766200
 C                 -4.91962200    1.13090200    0.04274000
 C                 -3.30425000    2.79198500   -0.62886400
 C                 -5.89081300    2.13138500    0.21974900
 H                 -5.18681700    0.09443800    0.23058800
 C                 -4.24696400    3.80849300   -0.46346700
 H                 -2.29636400    3.04563900   -0.95157500
 C                 -5.53851000    3.45835600   -0.03553700
 H                 -6.28370500    4.24103500    0.09737300
 C                 -3.06830300   -1.01144900   -0.84610300
 C                 -3.51681300   -1.27790500   -2.15016000
 C                 -3.15841100   -2.01590100    0.11694100
 C                 -4.05237700   -2.52017400   -2.49511000
 H                 -3.44738700   -0.49914300   -2.90742000
 C                 -3.68948100   -3.27781000   -0.20031000
 H                 -2.79635000   -1.83366500    1.12478300
 C                 -4.13316300   -3.51154400   -1.50342600
 H                 -4.54377300   -4.48702200   -1.75938400
 C                 -3.89965900    5.25145400   -0.74771100
 H                 -4.44397000    5.62745800   -1.62430800
 H                 -4.16545200    5.90041200    0.09597400
 H                 -2.82928100    5.37478600   -0.94266800
 C                 -7.28828800    1.76478300    0.66348600
 H                 -7.81471900    1.19254100   -0.11198900
 H                 -7.27204800    1.13950200    1.56480600
 H                 -7.88596400    2.65588500    0.88200700
 C                 -3.75696500   -4.35777500    0.85478200
 H                 -4.27107000   -5.25035200    0.48308000
 H                 -2.75179900   -4.66032500    1.17655500
 H                 -4.28787500   -4.01156700    1.75069300
 C                 -4.53778200   -2.79972700   -3.89873300
 H                 -5.61878700   -2.99191000   -3.91676200
 H                 -4.33882400   -1.95541500   -4.56692800
 H                 -4.04892700   -3.68616300   -4.32235000
 Fe                 0.25015900    0.17636600    0.29410600
 C                  1.42765200    1.67493600   -0.08042300
 H                  1.98542000    2.04051900    0.78723200
 C                  2.12834300    0.53822300   -0.82887900
 B                  2.22837800   -1.04697200   -0.16943100
 O                  2.85077200   -1.31705400    1.03815800
 O                  2.43036700   -2.06845000   -1.08383600
 C                  3.54496800   -2.59520700    0.94445500
 C                  2.93400900   -3.23010600   -0.37256300
 C                  5.04372500   -2.28269400    0.84550400
 C                  3.27203100   -3.38198800    2.22668700
 C                  3.94499100   -3.93671200   -1.27696500
 C                  1.74083600   -4.16157600   -0.11739700
 H                  5.34463700   -1.69488100    1.71964500
 H                  5.64275900   -3.19980900    0.83131500
 H                  5.28185200   -1.70034200   -0.04897900
 H                  3.73636100   -4.37404300    2.18446300
 H                  3.70035300   -2.84877000    3.08284200
 H                  2.20160600   -3.50449800    2.40790600
 H                  4.38541800   -4.80410000   -0.77176100
 H                  3.43670000   -4.29659500   -2.17828400
 H                  4.75278600   -3.27050900   -1.59086400
 H                  1.28367000   -4.42110000   -1.07836800
 H                  2.05372800   -5.09023400    0.37243400
 H                  0.97409900   -3.67995000    0.49496800
 H                  0.22587300   -1.39987300    0.19527400
 H                  1.13976800    2.51063700   -0.72225100
 C                  3.68315800    0.79092600   -0.93615400
 H                  4.10358800    0.82705800    0.07320400
 C                  4.04625600    2.09125000   -1.68471300
 H                  3.64702700    2.94924800   -1.13684400
 H                  3.54639500    2.08555600   -2.66385900
 C                  5.53349400    2.20812500   -1.89279600
 H                  5.95317300    1.46145100   -2.57096900
 C                  6.39136100    3.08709300   -1.34669500
 C                  6.01009500    4.18361300   -0.38194000
 C                  7.86418500    3.03753600   -1.68054900
 H                  6.27877300    5.16939300   -0.78836900
 H                  4.94430200    4.20017800   -0.14068200
 H                  6.56607000    4.07836500    0.56079100
 H                  8.20211100    3.98490400   -2.12548200
 H                  8.47129600    2.88858700   -0.77563500
 H                  8.09936200    2.23071400   -2.38308800
 H                  4.15385200   -0.05663200   -1.45129600
 C                  1.53501500    0.32880300   -2.21332300
 H                  1.96140900   -0.50640300   -2.76504400
 C                  0.54919100    1.02451900   -2.79877200
 H                  0.20279500    0.75193200   -3.79354800
 H                  0.06248600    1.87968100   -2.34079300
 
72
2-1A  SCF Done:  E(RM06) =   -1535.05035817  
 C                 -0.69976100   -2.43449700   -1.38516800
 C                 -0.88452100   -3.79388300   -1.66447000
 C                 -1.97394700   -4.18473600   -2.43417200
 C                 -2.85474400   -3.20155900   -2.90358000
 C                 -2.61455300   -1.86736500   -2.59465100
 N                 -1.56019900   -1.47422000   -1.85313800
 H                 -2.13940600   -5.23290800   -2.66489000
 H                 -0.17731300   -4.51948900   -1.27372000
 H                 -3.71913400   -3.46283900   -3.50563900
 H                 -3.26714800   -1.07201200   -2.93462900
 C                  0.36594500   -1.89091500   -0.57508700
 H                  1.12453800   -2.53051100   -0.13135200
 N                  0.31248900   -0.60042000   -0.40008200
 C                  1.29093000    0.13337700    0.43355800
 H                  0.71347700    0.46076500    1.30606600
 C                  1.72224100    1.39867500   -0.30783400
 C                  1.83212700    1.43616200   -1.70285400
 C                  2.03514400    2.54931400    0.43033600
 C                  2.24566700    2.60445800   -2.36669100
 H                  1.60293800    0.54738300   -2.28800300
 C                  2.45740900    3.72175200   -0.20074200
 H                  1.94850400    2.52690700    1.51473300
 C                  2.55737200    3.73058400   -1.60175000
 H                  2.88087300    4.64065200   -2.10418700
 C                  2.46237600   -0.69728800    0.95397200
 C                  3.57727800   -0.98645300    0.15168000
 C                  2.41450600   -1.20442700    2.25516500
 C                  4.62989100   -1.76849800    0.63408200
 H                  3.63112200   -0.58800300   -0.85807700
 C                  3.45761800   -1.99042400    2.77084000
 H                  1.55203200   -0.98421100    2.88228900
 C                  4.55249300   -2.26250800    1.94671800
 H                  5.36894000   -2.87053200    2.33306300
 C                  2.79786600    4.95862800    0.59706400
 H                  3.84141500    5.26010000    0.43849800
 H                  2.17059200    5.80904800    0.30110400
 H                  2.65558700    4.79452800    1.67003500
 C                  2.32699200    2.63799500   -3.87506500
 H                  2.76371300    1.71508700   -4.27492700
 H                  1.32899800    2.74213500   -4.32194300
 H                  2.93332600    3.48004000   -4.22499500
 C                  3.39387000   -2.51340000    4.18708500
 H                  2.44647600   -3.03138200    4.38108100
 H                  4.20981100   -3.21412600    4.39206800
 H                  3.46626900   -1.69592600    4.91669300
 C                  5.83447900   -2.07281000   -0.22621300
 H                  5.71831100   -1.66632200   -1.23609900
 H                  6.74922500   -1.64381300    0.20320700
 H                  6.00042500   -3.15402200   -0.31484800
 Fe                -1.07999600    0.31733400   -1.36822100
 B                 -2.39274000    0.49638900    0.04528500
 O                 -3.42718900   -0.38529500    0.36155300
 O                 -2.42940500    1.60708300    0.89688000
 C                 -4.33431300    0.27576300    1.28346200
 C                 -3.40629100    1.36162600    1.94396500
 C                 -5.47056900    0.87929500    0.44465000
 C                 -4.89988400   -0.76928000    2.24478300
 C                 -4.09299600    2.68230700    2.29040000
 C                 -2.63680600    0.84019800    3.16689000
 H                 -5.94691100    0.08151400   -0.13591200
 H                 -6.23804400    1.34856600    1.07081400
 H                 -5.09122500    1.62613800   -0.26019100
 H                 -5.54599700   -0.30444400    2.99938100
 H                 -5.50475400   -1.49386000    1.68760800
 H                 -4.10748500   -1.32023300    2.75849100
 H                 -4.88523300    2.53335400    3.03424700
 H                 -3.36156800    3.37898100    2.71595000
 H                 -4.52988500    3.15493600    1.40696900
 H                 -1.87242300    1.57391700    3.44630900
 H                 -3.29326100    0.68865100    4.03139400
 H                 -2.13198100   -0.10625500    2.94546500
 H                 -2.17941100    1.11119400   -2.23187900
 
72
2-1A-1  SCF Done:  E(RM06) =   -1535.04542104  
 C                  0.03191800   -2.61530000    1.57648600
 C                  0.26635100   -3.40890400    2.70839000
 C                 -0.67672600   -4.36278600    3.06986800
 C                 -1.83295900   -4.50620400    2.28869500
 C                 -1.99724100   -3.69674600    1.17099300
 N                 -1.09400400   -2.76452900    0.80831500
 H                 -0.52051200   -4.98730800    3.94442000
 H                  1.17651100   -3.26685200    3.28340400
 H                 -2.59600900   -5.23483200    2.54208900
 H                 -2.87602000   -3.77920900    0.53742100
 C                  0.88021700   -1.54322300    1.11843000
 H                  1.77746400   -1.26316200    1.66449300
 N                  0.46350200   -0.90235500    0.05320000
 C                  1.19106200    0.30347100   -0.42004900
 H                  0.66610200    0.57513500   -1.33735700
 C                  2.62808500   -0.06920200   -0.80562600
 C                  3.70150400    0.07621600    0.07733800
 C                  2.86115500   -0.61705900   -2.07656000
 C                  4.99777300   -0.32334700   -0.28581100
 H                  3.54009300    0.52201800    1.05574000
 C                  4.14033900   -1.02294100   -2.46718300
 H                  2.02677000   -0.72827300   -2.76520200
 C                  5.19755300   -0.87145600   -1.55582100
 H                  6.19948000   -1.18215800   -1.84795300
 C                  1.09708800    1.51237200    0.51880300
 C                  1.64796500    2.72234000    0.05841800
 C                  0.46734900    1.49787000    1.76237500
 C                  1.58771000    3.88934500    0.81969200
 H                  2.13202600    2.74964700   -0.91522700
 C                  0.39583000    2.65711700    2.55688800
 H                  0.00162700    0.58926100    2.12925900
 C                  0.95976100    3.83854700    2.07587200
 H                  0.90715400    4.74161000    2.68197900
 C                  4.39086000   -1.59585700   -3.84303100
 H                  4.99110900   -0.91093500   -4.45690900
 H                  4.94274300   -2.54249300   -3.78843800
 H                  3.45245100   -1.78219700   -4.37530400
 C                  6.14796600   -0.14637600    0.67893100
 H                  6.32912200    0.91527600    0.89246000
 H                  5.94476100   -0.63450300    1.64062000
 H                  7.07544300   -0.56827600    0.27801800
 C                 -0.28081600    2.60665500    3.90788700
 H                  0.27612100    1.97353300    4.61181000
 H                 -0.36183800    3.60407000    4.35266300
 H                 -1.29200600    2.18752200    3.83370300
 C                  2.17668900    5.18477600    0.31069600
 H                  2.65178900    5.05174900   -0.66671300
 H                  1.40576400    5.95930200    0.20523300
 H                  2.93314100    5.57998700    1.00108600
 Fe                -0.92686700   -1.74452400   -0.86849300
 B                 -2.27806000   -0.36121900   -0.86842000
 O                 -3.61890200   -0.69699300   -1.09512200
 O                 -2.13246000    1.01877800   -0.77974500
 C                 -4.34178600    0.51804900   -1.43935600
 C                 -3.45064400    1.62906800   -0.76838800
 C                 -4.37316200    0.60667800   -2.97186400
 C                 -5.76568800    0.40684900   -0.89638500
 C                 -3.37843900    2.95208600   -1.53028200
 C                 -3.81451700    1.89424700    0.69973700
 H                 -4.83796100   -0.30126600   -3.37217200
 H                 -4.95461700    1.46786000   -3.32032700
 H                 -3.36269900    0.67745500   -3.38702800
 H                 -6.33098900    1.32872400   -1.07924200
 H                 -6.29075100   -0.41229900   -1.40115400
 H                 -5.77638000    0.20071100    0.17719900
 H                 -4.36648600    3.42329200   -1.59916900
 H                 -2.71221400    3.64438500   -1.00332200
 H                 -2.98696000    2.81614700   -2.54182600
 H                 -3.03755500    2.52102000    1.15000500
 H                 -4.77317500    2.41670700    0.79656700
 H                 -3.86820500    0.96136700    1.27090600
 H                 -0.70322100   -1.15308800   -2.33534300
 
72
2-1A-2  SCF Done:  E(RM06) =   -1535.03647550 
 C                  0.44231300   -2.94617900    0.22224000
 C                  0.67380600   -4.28180600    0.56328800
 C                 -0.41403400   -5.12414900    0.77378900
 C                 -1.70194000   -4.59975400    0.63471200
 C                 -1.86535700   -3.25634000    0.30276000
 N                 -0.82011700   -2.43074700    0.10136600
 H                 -0.26278000   -6.16662100    1.03781700
 H                  1.69455900   -4.64153600    0.65169100
 H                 -2.57989400   -5.21969400    0.78665300
 H                 -2.84362400   -2.80193900    0.19329000
 C                  1.49723500   -1.98980400   -0.06216200
 H                  2.54290400   -2.27883200    0.02988400
 N                  1.10306200   -0.81826300   -0.44457300
 C                  2.04750000    0.25897000   -0.80712400
 H                  1.98053200    0.32629200   -1.89980400
 C                  3.51068900   -0.00705900   -0.45708200
 C                  3.99675000    0.16267400    0.84909200
 C                  4.38291800   -0.45806900   -1.45096900
 C                  5.32987900   -0.11105600    1.16414900
 H                  3.33060900    0.52475800    1.62798500
 C                  5.72943100   -0.73952800   -1.16705000
 H                  4.01243500   -0.59225900   -2.46603600
 C                  6.18229000   -0.56191200    0.14245200
 H                  7.22398200   -0.77500800    0.37689000
 C                  1.51696900    1.57897100   -0.25052600
 C                  1.75675900    2.76545300   -0.95792900
 C                  0.80714000    1.63786700    0.95433400
 C                  1.30392600    3.99723900   -0.47969900
 H                  2.30608700    2.72471700   -1.89627900
 C                  0.32815700    2.86170500    1.45497000
 H                  0.63205000    0.72706000    1.52570600
 C                  0.59047000    4.02584800    0.73001700
 H                  0.22664900    4.97965900    1.10824100
 C                  6.65812200   -1.21500600   -2.26013400
 H                  6.78703300   -0.44800000   -3.03495300
 H                  7.64944800   -1.45930500   -1.86479000
 H                  6.26434800   -2.10934500   -2.75930900
 C                  5.85555500    0.07975000    2.56801600
 H                  6.64798300    0.83885400    2.59703900
 H                  5.06283100    0.39908800    3.25228000
 H                  6.28827900   -0.84827600    2.96311800
 C                 -0.47311100    2.90179900    2.73466300
 H                 -0.02854200    2.26504300    3.50906600
 H                 -0.54404800    3.91997800    3.13118700
 H                 -1.49616800    2.53967800    2.56619100
 C                  1.56240000    5.27401300   -1.24466200
 H                  2.15432900    5.08759600   -2.14650900
 H                  0.62273300    5.75013600   -1.55290600
 H                  2.10480300    6.00414100   -0.63041300
 Fe                -0.86858800   -0.53035800   -0.35164500
 B                 -2.87052600   -0.09821600   -0.22519500
 O                 -3.94281600   -0.98338800    0.00311700
 O                 -3.40505000    1.18319000   -0.45006200
 C                 -5.19873100   -0.33507700   -0.32707800
 C                 -4.82978600    1.18501000   -0.18270100
 C                 -5.55138300   -0.74293200   -1.76566400
 C                 -6.27891300   -0.83935200    0.63033800
 C                 -5.51542400    2.11926500   -1.18068000
 C                 -5.02049900    1.72573700    1.24320300
 H                 -5.59760000   -1.83614200   -1.82540400
 H                 -6.52311600   -0.34452800   -2.07980800
 H                 -4.78900200   -0.40158200   -2.47308900
 H                 -7.23467900   -0.33109800    0.45298200
 H                 -6.43908400   -1.91275700    0.47511300
 H                 -5.99733900   -0.69127900    1.67639200
 H                 -6.60482900    2.10904200   -1.05169300
 H                 -5.16962900    3.14714700   -1.02108400
 H                 -5.28565100    1.84711200   -2.21414400
 H                 -4.55712000    2.71630900    1.31221700
 H                 -6.07921900    1.82723300    1.50899700
 H                 -4.53794500    1.07698400    1.98193600
 H                 -1.16188500   -0.72525400   -1.84907300
 
72
2-1A-3  SCF Done:  E(RM06) =   -1535.02990743  
 C                 -0.06242400   -2.50840700    1.20929300
 C                 -0.06163800   -3.32959800    2.35235700
 C                 -1.04345900   -4.29262400    2.49698300
 C                 -2.02056300   -4.42392400    1.48960100
 C                 -1.97343300   -3.59722200    0.38296300
 N                 -1.01695000   -2.65033900    0.22647300
 H                 -1.06239100   -4.93713800    3.37064000
 H                  0.71313200   -3.19055100    3.10067000
 H                 -2.80855600   -5.16608100    1.56756200
 H                 -2.70693800   -3.66347600   -0.41302800
 C                  0.87058500   -1.47019500    0.91826900
 H                  1.72892500   -1.26148500    1.54926600
 N                  0.63067000   -0.81520000   -0.19835800
 C                  1.52414600    0.27311400   -0.66822700
 H                  1.30506100    0.35117600   -1.73865800
 C                  3.00420200   -0.12514800   -0.55377600
 C                  3.86768100    0.43434000    0.38875800
 C                  3.49521800   -1.10438700   -1.43342200
 C                  5.21163900    0.02845800    0.47019200
 H                  3.50613200    1.20255100    1.06645800
 C                  4.82370100   -1.52798500   -1.37559500
 H                  2.82147500   -1.54790800   -2.16340000
 C                  5.66989500   -0.94951100   -0.41389100
 H                  6.70903800   -1.27028400   -0.35966100
 C                  1.19721700    1.63539500   -0.05604600
 C                  1.36447400    2.76943000   -0.86617000
 C                  0.79055100    1.80664800    1.26793200
 C                  1.13766600    4.05631400   -0.37410400
 H                  1.67897300    2.64293500   -1.90039500
 C                  0.55746000    3.08860100    1.79380000
 H                  0.63607000    0.94192300    1.90730900
 C                  0.73545000    4.19770800    0.96345300
 H                  0.55363500    5.19474400    1.36145500
 C                  5.35149100   -2.57559500   -2.32814000
 H                  6.10323500   -2.15390700   -3.00864400
 H                  5.83584800   -3.39883700   -1.78811100
 H                  4.54877200   -3.00036500   -2.93938700
 C                  6.13311300    0.65440400    1.49181100
 H                  6.26520900    1.72815700    1.30439700
 H                  5.73187300    0.55574800    2.50852300
 H                  7.12407800    0.18897700    1.47548800
 C                  0.13228100    3.25254800    3.23514700
 H                  0.92601800    2.93482600    3.92443900
 H                 -0.10809000    4.29572100    3.46527500
 H                 -0.75148600    2.64417100    3.46392800
 C                  1.30642300    5.27079700   -1.25729500
 H                  1.69444400    4.99717600   -2.24391300
 H                  0.35110300    5.79076400   -1.40722100
 H                  1.99901000    5.99663200   -0.81256900
 Fe                -0.75634500   -1.48431300   -1.23163000
 B                 -2.32803200   -0.31023300   -0.68127800
 O                 -3.55791100   -0.93280400   -0.48427800
 O                 -2.47066900    1.06623800   -0.69141400
 C                 -4.61212600    0.06958100   -0.59821300
 C                 -3.83405200    1.40368900   -0.29504300
 C                 -5.15116700   -0.01332300   -2.03300900
 C                 -5.72087300   -0.27849000    0.39335000
 C                 -4.28434600    2.61937100   -1.10347700
 C                 -3.78618000    1.75921500    1.19684600
 H                 -5.49965100   -1.03401900   -2.22534600
 H                 -5.99361800    0.66885900   -2.19248000
 H                 -4.37282900    0.22053700   -2.76707100
 H                 -6.51123100    0.48157800    0.38263300
 H                 -6.17528800   -1.23690200    0.11777500
 H                 -5.34016500   -0.36890200    1.41392800
 H                 -5.32566500    2.87872100   -0.87765500
 H                 -3.66037400    3.48284200   -0.84745200
 H                 -4.19501600    2.44876700   -2.17953300
 H                 -3.07245900    2.57649900    1.34324600
 H                 -4.76311700    2.08800500    1.56894200
 H                 -3.45274300    0.90828700    1.79993700
 H                  0.06773600   -2.39434100   -2.35593700
 
72
2-1A-4  SCF Done:  E(RM06) =   -1535.01704108   
 C                  0.05364100   -2.21876600   -1.36887400
 C                 -0.10843600   -3.34515400   -2.17862400
 C                  0.97756200   -3.80308700   -2.92263900
 C                  2.18800500   -3.11436300   -2.83320500
 C                  2.28236900   -2.01389400   -1.98138100
 N                  1.24742200   -1.57144600   -1.24703300
 H                  0.87938300   -4.67395700   -3.56369000
 H                 -1.07442200   -3.83839500   -2.22662300
 H                  3.05740900   -3.42615600   -3.40290300
 H                  3.20848500   -1.46209600   -1.86718000
 C                 -1.05378500   -1.60629700   -0.63641400
 H                 -2.03414300   -2.08186500   -0.67386500
 N                 -0.82310800   -0.50103500   -0.01595400
 C                 -1.90485400    0.24323700    0.67016300
 H                 -1.48657200    0.46256300    1.65706800
 C                 -3.19817500   -0.54348000    0.88772000
 C                 -4.23647000   -0.55906000   -0.04846000
 C                 -3.33171500   -1.30186900    2.06146500
 C                 -5.39836600   -1.31633500    0.16969100
 H                 -4.15323300    0.03507800   -0.95514300
 C                 -4.47621700   -2.06508600    2.30878400
 H                 -2.52795900   -1.29131100    2.79547700
 C                 -5.49949400   -2.06192600    1.34809200
 H                 -6.39748500   -2.65094800    1.52788000
 C                 -2.11752100    1.58917900   -0.02273300
 C                 -2.56318700    2.67513500    0.74600800
 C                 -1.91922300    1.76431000   -1.39353100
 C                 -2.81458300    3.91889100    0.16433500
 H                 -2.71512500    2.54395500    1.81535400
 C                 -2.15946000    3.00575000   -2.00727700
 H                 -1.56592700    0.93487100   -2.00081500
 C                 -2.60884100    4.06584000   -1.21768900
 H                 -2.79863000    5.03187200   -1.68275200
 C                 -4.62185100   -2.86615400    3.58169500
 H                 -5.43246400   -2.47275600    4.20915300
 H                 -4.86296300   -3.91527300    3.36929000
 H                 -3.70220200   -2.84531100    4.17533900
 C                 -6.52239100   -1.29903300   -0.84048400
 H                 -7.07522900   -0.35072900   -0.80167800
 H                 -6.14492500   -1.40664600   -1.86445200
 H                 -7.23950800   -2.10596600   -0.65683600
 C                 -1.91620400    3.18220500   -3.48848200
 H                 -2.39632000    2.38733800   -4.07282900
 H                 -2.30111900    4.14291800   -3.84603300
 H                 -0.84343400    3.14776400   -3.72130200
 C                 -3.28432600    5.08963900    0.99603600
 H                 -3.48010000    4.79230200    2.03133400
 H                 -2.53325200    5.89019500    1.01567500
 H                 -4.20591500    5.52539400    0.58973900
 Fe                 1.21804500   -0.08443600    0.12443100
 B                  3.18894700    0.11961100    0.46250100
 O                  3.88824800   -0.42265000    1.55525600
 O                  4.08888300    0.85648400   -0.32790700
 C                  5.19636800    0.19638400    1.64516800
 C                  5.44115700    0.67665600    0.16823000
 C                  5.08037600    1.35416100    2.64919700
 C                  6.19402000   -0.83752400    2.16898400
 C                  6.19328800    2.00079200    0.02825300
 C                  6.10902800   -0.38915400   -0.71446700
 H                  4.71898800    0.96030600    3.60563700
 H                  6.04481100    1.84462900    2.82592000
 H                  4.36330200    2.10717800    2.30677000
 H                  7.21120000   -0.42807900    2.20207600
 H                  5.91914900   -1.13061800    3.18885700
 H                  6.20460600   -1.74151200    1.55390700
 H                  7.20616200    1.92925400    0.44359100
 H                  6.28495100    2.26330600   -1.03223400
 H                  5.66954400    2.81857600    0.53000500
 H                  6.05814000   -0.06813800   -1.76116900
 H                  7.16436000   -0.53619600   -0.45676600
 H                  5.59692500   -1.35355200   -0.62987200
 H                  1.09808600    1.07002500    1.21009800
 
76
1A-1  SCF Done:  E(RM06) =   -2664.13564229 
 Ir                -0.09524000   -0.47860100   -0.46094700
 P                  0.51310700    1.24314300    0.88434700
 P                 -2.44008900    0.08586600    0.22019900
 C                 -1.02760700    2.18612900    1.37586400
 C                 -2.17843100    1.22129700    1.68024800
 H                 -3.08941500    1.78036200    1.91960400
 H                 -1.93078100    0.59407600    2.54454000
 H                 -1.28595700    2.83407800    0.53023800
 H                 -0.82606700    2.83902700    2.23071600
 C                  1.53951800    2.53039400    0.05275300
 C                  2.79777700    2.93295600    0.52159000
 C                  1.04392400    3.09810800   -1.13454500
 C                  3.53822200    3.89255400   -0.17520800
 H                  3.20626300    2.50422700    1.43066300
 C                  1.78322200    4.05654900   -1.82702000
 H                  0.07599100    2.79049700   -1.52298200
 C                  3.03368700    4.45739700   -1.34747500
 H                  4.51091600    4.19640000    0.20259400
 H                  1.38379300    4.48844500   -2.74073800
 H                  3.61068200    5.20398800   -1.88650500
 C                  1.35767700    0.89257800    2.48594300
 C                  1.45716000    1.88515200    3.47869400
 C                  1.91248600   -0.37205400    2.73628100
 C                  2.08717200    1.61392700    4.69363700
 C                  2.54368200   -0.63968800    3.95456400
 H                  1.86624300   -1.14399700    1.97642700
 C                  2.62910400    0.34852200    4.93593700
 H                  2.15402400    2.39146300    5.44997100
 H                  2.96666100   -1.62487300    4.13235200
 H                  3.11709000    0.13720700    5.88380200
 C                 -3.55014000   -1.23418900    0.86975100
 C                 -4.27107800   -1.10828400    2.06937100
 C                 -3.67439200   -2.41866200    0.12360000
 C                 -5.10166200   -2.14296200    2.50774200
 H                 -4.19252000   -0.20762800    2.67043000
 C                 -4.51021900   -3.44714000    0.56160100
 H                 -3.10084800   -2.53854900   -0.79116800
 C                 -5.22544000   -3.31224000    1.75435000
 H                 -5.65143500   -2.03255500    3.43895200
 H                 -4.59494800   -4.35757200   -0.02598600
 H                 -5.87154800   -4.11606100    2.09757000
 C                 -3.54478700    1.08730800   -0.87892900
 C                 -4.82977400    1.49548200   -0.48264600
 C                 -3.07280400    1.47474400   -2.14179400
 C                 -5.61644300    2.27971400   -1.32638300
 H                 -5.22398600    1.19354000    0.48397700
 C                 -3.86049800    2.26131800   -2.98799600
 H                 -2.08751500    1.15380300   -2.47057700
 C                 -5.13237600    2.66578200   -2.58066300
 H                 -6.60900700    2.58700800   -1.00708800
 H                 -3.48012300    2.55143800   -3.96384700
 H                 -5.74782600    3.27485600   -3.23749200
 C                  3.69851200   -2.51748700   -0.79567000
 C                  4.03514600   -1.20490600   -1.59652600
 B                  1.86259300   -1.10148600   -0.78655600
 O                  2.47465800   -2.14912000   -0.10024200
 O                  2.72298800   -0.59350600   -1.75079400
 C                  4.74017500   -2.93352700    0.24234700
 H                  4.40117500   -3.83724700    0.76145900
 H                  5.70085200   -3.16210200   -0.23404300
 H                  4.90221600   -2.15545400    0.99320200
 C                  3.36120600   -3.71160300   -1.69877100
 H                  4.24874700   -4.08977200   -2.21834900
 H                  2.95510000   -4.52161500   -1.08332700
 H                  2.60596900   -3.44692900   -2.44502500
 C                  4.63276900   -1.42391000   -2.98551200
 H                  4.80057600   -0.45557700   -3.47076500
 H                  5.59903400   -1.93820600   -2.92148600
 H                  3.96884800   -2.01038600   -3.62594300
 C                  4.90335000   -0.21505500   -0.80871700
 H                  5.93256800   -0.57586400   -0.70244000
 H                  4.93023000    0.74145300   -1.34138900
 H                  4.49547100   -0.03276900    0.19057400
 H                  1.05729500    2.88025600    3.30734600
 H                 -0.05286800   -1.40884300    0.77559300
 Cl                -0.72915600   -2.25351700   -2.07785500
 
76
1A-2  SCF Done:  E(RM06) =   -2664.09180101  
 Ir                 0.12749400   -0.64216700    0.47630400
 H                  0.57609600   -1.77184600    1.57418300
 P                 -0.47071100    1.08127300   -1.10918200
 P                  2.46819900   -0.03837900   -0.19546800
 C                  1.11918100    1.81789200   -1.79080400
 C                  2.25201100    0.78358700   -1.85342900
 H                  3.16911100    1.26344600   -2.21110200
 H                  2.00677500   -0.01888300   -2.55883200
 H                  1.39936000    2.63955900   -1.12246100
 H                  0.95297700    2.25566600   -2.77947300
 C                 -1.28410900    2.53243100   -0.30241900
 C                 -2.55826700    2.99219500   -0.66566200
 C                 -0.62516200    3.14980200    0.77661100
 C                 -3.15465700    4.05020600    0.02645400
 H                 -3.09032000    2.52943700   -1.49032600
 C                 -1.22050300    4.20797200    1.46363900
 H                  0.36007900    2.80629300    1.08450900
 C                 -2.48877100    4.66159100    1.09002000
 H                 -4.14155600    4.39546100   -0.27056100
 H                 -0.69451200    4.67589500    2.29163600
 H                 -2.95411300    5.48437200    1.62610000
 C                 -1.51524300    0.72117100   -2.58140700
 C                 -1.52320900    1.55851000   -3.71091800
 C                 -2.35869100   -0.40102700   -2.56000600
 C                 -2.34780400    1.27205900   -4.79959600
 C                 -3.18554800   -0.68222200   -3.65142900
 H                 -2.36601800   -1.05463900   -1.69453400
 C                 -3.17890900    0.14849400   -4.77306500
 H                 -2.34244300    1.92806700   -5.66616800
 H                 -3.83024700   -1.55681000   -3.62360500
 H                 -3.81843200   -0.07562200   -5.62289000
 C                  3.78412500   -1.30354900   -0.45796500
 C                  4.80115700   -1.15267400   -1.41486000
 C                  3.78077800   -2.44858300    0.35410600
 C                  5.79242000   -2.12612100   -1.55369200
 H                  4.83022300   -0.27711800   -2.05636700
 C                  4.77795400   -3.41683800    0.21981000
 H                  2.98979500   -2.58560700    1.08596600
 C                  5.78456800   -3.25842500   -0.73518500
 H                  6.57127600   -1.99800100   -2.30105700
 H                  4.76144500   -4.29809200    0.85564100
 H                  6.55735900   -4.01486600   -0.84445700
 C                  3.29442200    1.24411400    0.85339500
 C                  4.20419000    2.18987300    0.35179500
 C                  2.99263200    1.26069500    2.22571800
 C                  4.79045400    3.13038100    1.20082600
 H                  4.46063100    2.19880600   -0.70360700
 C                  3.58489100    2.19743700    3.07668500
 H                  2.29344700    0.53233000    2.63091000
 C                  4.48284500    3.13598100    2.56440500
 H                  5.48920800    3.85846300    0.79699900
 H                  3.34157800    2.19408000    4.13587100
 H                  4.94111900    3.86889700    3.22308900
 Cl                 0.16557400   -2.37702500   -1.14170100
 C                 -3.79480400   -2.27200500    1.36171900
 C                 -3.80980600   -0.94122500    2.20047000
 B                 -1.80077500   -1.13902300    1.05308100
 O                 -2.66182800   -2.06522000    0.47503600
 O                 -2.40977700   -0.54359800    2.15984700
 C                 -5.03919800   -2.52052700    0.51086500
 H                 -4.91697700   -3.44978300   -0.05711000
 H                 -5.93095100   -2.62721600    1.13980500
 H                 -5.21291000   -1.71075200   -0.20278900
 C                 -3.48277900   -3.51780600    2.20293800
 H                 -4.31517400   -3.78125900    2.86501700
 H                 -3.29938700   -4.36394500    1.53195600
 H                 -2.58512100   -3.37239100    2.81293900
 C                 -4.22899700   -1.09714900    3.66105200
 H                 -4.18186400   -0.12512700    4.16531200
 H                 -5.25961400   -1.46380100    3.73596100
 H                 -3.57499300   -1.78780300    4.19975300
 C                 -4.61980500    0.18406100    1.54325400
 H                 -5.69722700   -0.00925800    1.59456600
 H                 -4.41661100    1.12508300    2.06572000
 H                 -4.34140000    0.31610000    0.49291700
 H                 -0.90022100    2.44753400   -3.74465800
 
102
TS2A-1  SCF Done:  E(RM06) =   -3054.58306119  
 Ir                -0.20336500    0.05862200   -0.65793200
 P                 -0.56227200   -1.41535900    1.06359700
 P                  0.03792700    1.68902600    1.03479500
 C                  0.86817200   -2.30793600    1.84675000
 C                  2.19386400   -2.00372500    1.51656300
 C                  3.25557500   -2.63469700    2.17351500
 C                  3.00334400   -3.57744100    3.17006700
 C                  1.68297000   -3.88817500    3.50976200
 C                  0.62441300   -3.26069000    2.85330400
 C                 -1.78216700   -2.79383200    0.91958400
 C                 -1.44406700   -3.92861300    0.16293700
 C                 -2.32298900   -5.00685800    0.05794500
 C                 -3.55205400   -4.97509000    0.72199600
 C                 -3.89245500   -3.85931400    1.48833200
 C                 -3.01759200   -2.77256900    1.58335500
 C                 -1.16107000   -0.37396500    2.48513100
 C                 -0.20531600    0.80951100    2.66969400
 C                 -1.08719300    3.15478900    1.13926100
 C                 -1.14155100    3.91591100    2.32152400
 C                 -1.94118700    5.05608000    2.39746100
 C                 -2.68696400    5.46407200    1.28749600
 C                 -2.62768000    4.72434100    0.10632000
 C                 -1.83687900    3.57285100    0.03235400
 C                  1.69753900    2.50104300    1.18791000
 C                  1.90796100    3.80059600    0.70077400
 C                  3.17440400    4.38793900    0.76224100
 C                  4.24793600    3.69043500    1.31737100
 C                  4.05050400    2.39433900    1.80093900
 C                  2.78916800    1.80188400    1.72926600
 H                 -0.59131100    1.49948700    3.42489800
 H                  0.77081400    0.45978100    3.02004700
 H                 -2.16066400   -0.01862300    2.22117900
 H                 -1.22168100   -0.97403700    3.39941800
 H                 -1.78373300    3.00911900   -0.89226100
 H                 -3.19713100    5.03950600   -0.76406500
 H                 -3.30472900    6.35660900    1.34365600
 H                 -1.97452100    5.62965500    3.32008000
 H                 -0.54588200    3.63560100    3.18554800
 H                  1.08525300    4.36183000    0.27043500
 H                  3.31633600    5.39432100    0.37704700
 H                  5.23137700    4.14990600    1.36999200
 H                  4.87999500    1.84014800    2.23246000
 H                  2.66692200    0.78588400    2.09105200
 H                  1.47627100   -4.62120900    4.28513000
 H                  3.82785800   -4.06893300    3.67975300
 H                  4.27878700   -2.38873000    1.90149300
 H                  2.39280300   -1.26944700    0.74454200
 H                 -0.39454400   -3.51832700    3.12683400
 H                 -0.47819400   -3.98283100   -0.32705400
 H                 -3.30921300   -1.91483600    2.17711700
 H                 -4.84130000   -3.82938800    2.01743300
 H                 -4.23545600   -5.81679700    0.64812400
 H                 -2.04233200   -5.87392800   -0.53397400
 H                  1.51495900   -0.10259200   -0.81045900
 C                  2.28317800   -2.07205500   -2.11022800
 C                  2.07252200   -3.36209300   -1.80684000
 H                  2.89936000   -4.06476300   -1.73632000
 H                  1.08118700   -3.77070600   -1.64181400
 C                  1.17396000   -1.09256000   -2.29652000
 H                  1.46930100   -0.23359500   -2.89194900
 C                 -0.22810600   -1.37681800   -2.31691600
 H                 -0.56882000   -2.37680700   -2.06257000
 H                 -0.81365400   -0.88993100   -3.09068900
 C                  3.67979300   -1.58087500   -2.45733900
 H                  3.65684300   -1.18524300   -3.48409600
 H                  4.36088000   -2.43976800   -2.47249100
 C                  4.28313800   -0.48847300   -1.53979700
 H                  4.34464900   -0.86995800   -0.51574300
 H                  3.60432100    0.37377800   -1.51257900
 C                  5.62878000   -0.03259800   -2.04036600
 H                  5.59777600    0.46319900   -3.01330700
 C                  6.83347100   -0.16655100   -1.45984700
 C                  7.08395500   -0.82434600   -0.12442800
 H                  7.53420600   -0.11107200    0.58105300
 H                  6.17881700   -1.22640900    0.33818000
 H                  7.80333100   -1.64913700   -0.22911900
 C                  8.07830800    0.36468600   -2.13177100
 H                  8.58354600    1.10822100   -1.49805800
 H                  8.80883900   -0.43879000   -2.30601900
 H                  7.85595700    0.83616400   -3.09505100
 Cl                 0.02399800    1.86755200   -2.41041800
 B                 -2.33391200    0.19322800   -0.85719100
 O                 -3.31369000    0.17755800    0.13754200
 O                 -2.93815500    0.24197900   -2.10736200
 C                 -4.63039100    0.36653000   -0.46459700
 C                 -4.36324500    0.00455800   -1.97399900
 C                 -5.63686900   -0.53624000    0.24800600
 C                 -5.02957900    1.83057600   -0.24770100
 C                 -4.60112000   -1.47652600   -2.30457700
 C                 -5.09959400    0.87649700   -2.99121000
 H                 -5.72175500   -0.23767400    1.29947700
 H                 -6.63025400   -0.43837400   -0.20578300
 H                 -5.34482300   -1.58760400    0.21636900
 H                 -6.04639800    2.02367600   -0.60767700
 H                 -4.99899400    2.05774200    0.82351200
 H                 -4.34740900    2.51616600   -0.75490600
 H                 -5.66653300   -1.73235200   -2.28632800
 H                 -4.22082700   -1.67947300   -3.31172500
 H                 -4.07396700   -2.13572000   -1.60776300
 H                 -4.82275100    0.56917300   -4.00599100
 H                 -6.18589200    0.76582100   -2.89158300
 H                 -4.84629700    1.93398600   -2.88128700
 
102
TS2A-2  SCF Done:  E(RM06) =   -3054.58382116  
 Ir                 0.37669400    0.09613500   -0.68573100
 P                  2.55418100   -0.09547500    0.14186400
 P                 -0.06030300    1.26791200    1.24628100
 C                  3.82924800    1.21807200   -0.18875400
 C                  3.62018300    2.20343600   -1.16181100
 C                  4.59012700    3.18178600   -1.40663900
 C                  5.77924800    3.18719200   -0.67733000
 C                  6.00160100    2.20423600    0.29268700
 C                  5.03854100    1.22383000    0.53043100
 C                  3.55238300   -1.60583800   -0.20482700
 C                  4.22665000   -1.70259800   -1.43423900
 C                  5.01225200   -2.81711600   -1.72671900
 C                  5.14056400   -3.85032000   -0.79413400
 C                  4.47610000   -3.76183400    0.42990800
 C                  3.68228300   -2.64897500    0.72310100
 C                  2.35146300   -0.01791200    1.98474600
 C                  1.47460500    1.18938900    2.32775700
 C                 -1.45961800    0.74999100    2.33975300
 C                 -1.49549800    1.12060200    3.69614700
 C                 -2.59050700    0.79045500    4.49563600
 C                 -3.67674300    0.10099700    3.94968600
 C                 -3.65789800   -0.25897700    2.60138400
 C                 -2.55412800    0.05800700    1.80311100
 C                 -0.35252200    3.09787800    1.12616200
 C                 -1.57968400    3.68546100    1.47081500
 C                 -1.76383200    5.06715500    1.36307100
 C                 -0.72882800    5.88202900    0.90340200
 C                  0.49434700    5.30704700    0.54607000
 C                  0.67884300    3.92806500    0.65274100
 H                  1.18585700    1.16577300    3.38185500
 H                  2.03028800    2.11867200    2.16919300
 H                  1.85494100   -0.94393900    2.28327800
 H                  3.31679200    0.05025300    2.49683600
 H                 -2.53826300   -0.25125200    0.76529300
 H                 -4.49841300   -0.79275600    2.16596800
 H                 -4.53166400   -0.15099300    4.57156200
 H                 -2.59688700    1.07938400    5.54326100
 H                 -0.68167500    1.68691900    4.13849000
 H                 -2.39935300    3.07234400    1.82818300
 H                 -2.72051500    5.50242700    1.63980300
 H                 -0.87252900    6.95616900    0.82199500
 H                  1.30731300    5.93107600    0.18423400
 H                  1.63313100    3.50073900    0.36035300
 H                  6.92833200    2.19763800    0.86063600
 H                  6.53225100    3.94835500   -0.86406400
 H                  4.41271900    3.93619600   -2.16876600
 H                  2.69661800    2.19980600   -1.72832700
 H                  5.23938700    0.45542600    1.27200500
 H                  4.14399100   -0.90354300   -2.16421700
 H                  3.16548200   -2.60664500    1.67400900
 H                  4.57289500   -4.55856200    1.16303300
 H                  5.75589800   -4.71715500   -1.02072200
 H                  5.52543200   -2.87663200   -2.68286500
 H                 -1.23281700    0.23105100   -1.30207300
 C                 -2.31210100    1.96046700   -2.23743400
 C                 -2.37049800    3.24670200   -1.86683700
 H                 -3.32011100    3.77672500   -1.84103200
 H                 -1.49118200    3.81991200   -1.59395600
 C                 -1.00920800    1.21212100   -2.36329800
 H                 -1.06035100    0.45121700   -3.14273400
 C                  0.30144500    1.79368700   -2.21246700
 H                  0.37731900    2.79849700   -1.80874600
 H                  1.00853200    1.56318900   -3.00416200
 C                 -3.56096000    1.22191500   -2.68731400
 H                 -3.36339500    0.75950500   -3.66566600
 H                 -4.36531000    1.95061800   -2.84184900
 C                 -4.07812800    0.12257900   -1.72527300
 H                 -4.29703700    0.57840300   -0.75440000
 H                 -3.28155300   -0.61460600   -1.55614300
 C                 -5.28097000   -0.58826100   -2.28816200
 H                 -5.07666200   -1.16131800   -3.19546400
 C                 -6.54497300   -0.59478100   -1.83146300
 C                 -7.02712000    0.13910500   -0.60335000
 H                 -7.44017800   -0.56595600    0.13263800
 H                 -6.24575000    0.72114600   -0.10800300
 H                 -7.84528100    0.82651400   -0.86205500
 C                 -7.62049300   -1.37781300   -2.54801500
 H                 -8.07578200   -2.12561600   -1.88236500
 H                 -8.43818000   -0.71972700   -2.87655000
 H                 -7.23058400   -1.90014100   -3.42826800
 Cl                 0.91100300   -1.34940300   -2.66625700
 B                 -0.21069300   -1.72774600    0.22671100
 O                  0.45520800   -2.44667300    1.22074800
 O                 -1.34866200   -2.42659100   -0.16773000
 C                 -0.31868000   -3.62267900    1.59433400
 C                 -1.31266700   -3.77194100    0.37990700
 C                  0.64156200   -4.79687100    1.78883500
 C                 -1.00721900   -3.30542200    2.92779600
 C                 -0.79016000   -4.69343000   -0.73126500
 C                 -2.73653600   -4.18195700    0.75578700
 H                  1.30150300   -4.59846200    2.64119500
 H                  0.09020200   -5.71979700    2.00473500
 H                  1.26676100   -4.96336200    0.90866000
 H                 -1.56364900   -4.16918000    3.30865500
 H                 -0.24484700   -3.04183800    3.66964700
 H                 -1.69565600   -2.46108300    2.83862900
 H                 -0.78519000   -5.74410100   -0.41980600
 H                 -1.44396000   -4.60045800   -1.60514800
 H                  0.22174500   -4.41608800   -1.04109800
 H                 -3.35765900   -4.21962100   -0.14630600
 H                 -2.75117900   -5.17796100    1.21407400
 H                 -3.19619200   -3.47432500    1.45071500
 
102
TS2A-3  SCF Done:  E(RM06) =   -3054.59429042  
 Ir                -0.09462100   -0.18111100   -0.12127300
 P                  0.55635300    1.05182700    1.78540500
 P                  1.75791900   -1.56576100    0.38213400
 C                 -0.28438100    0.68917200    3.39510100
 C                 -1.66768500    0.91501900    3.49351700
 C                 -2.34095400    0.69925100    4.69489700
 C                 -1.64666500    0.23740700    5.81707800
 C                 -0.27513900   -0.00000500    5.72892000
 C                  0.40350800    0.22821200    4.52727500
 C                  0.48815900    2.89946900    1.77098800
 C                 -0.64270000    3.54609500    1.24728200
 C                 -0.74441000    4.93891800    1.27678400
 C                  0.28598300    5.70685200    1.82439500
 C                  1.41460200    5.07307500    2.34871600
 C                  1.51416400    3.67984400    2.32669900
 C                  2.35407400    0.64985900    2.05329800
 C                  2.62018400   -0.85166400    1.88591000
 C                  3.03744800   -1.74873400   -0.93957900
 C                  4.39797500   -1.94645100   -0.65296700
 C                  5.31717900   -2.16711900   -1.68101500
 C                  4.88918200   -2.21547600   -3.00975500
 C                  3.53642700   -2.03442700   -3.30614300
 C                  2.61980300   -1.79396400   -2.27958300
 C                  1.48667800   -3.33016800    0.88546500
 C                  1.83284100   -4.39600500    0.04037200
 C                  1.60931300   -5.71872300    0.43195000
 C                  1.03978600   -5.99727300    1.67490700
 C                  0.68179700   -4.94365500    2.51973200
 C                  0.89361800   -3.62192100    2.12605200
 H                  3.69651900   -1.04127900    1.84983000
 H                  2.23522600   -1.40365300    2.74816900
 H                  2.88217000    1.21911500    1.28443200
 H                  2.70754800    0.98927900    3.03185900
 H                  1.57286500   -1.63879200   -2.51937500
 H                  3.19184700   -2.07381500   -4.33613800
 H                  5.60479200   -2.39476200   -3.80776400
 H                  6.36728400   -2.31005400   -1.44006800
 H                  4.75609000   -1.94432200    0.37155800
 H                  2.28397900   -4.20405900   -0.92714600
 H                  1.88779500   -6.52901000   -0.23691000
 H                  0.87081800   -7.02615100    1.98188200
 H                  0.22562000   -5.14778300    3.48490100
 H                  0.57490600   -2.82087800    2.78334800
 H                  0.27505700   -0.35934500    6.59476600
 H                 -2.17316700    0.06270700    6.75168000
 H                 -3.41048600    0.88370000    4.75223000
 H                 -2.22347700    1.26002500    2.62742800
 H                  1.47213600    0.04470800    4.49156200
 H                 -1.44825100    2.96270200    0.81483300
 H                  2.39815100    3.21134300    2.74672400
 H                  2.22079900    5.66134500    2.77929700
 H                  0.20916200    6.79071500    1.84386400
 H                 -1.62839200    5.42181000    0.86850800
 H                 -0.47658100   -1.06784200   -1.49923100
 C                 -2.69352700   -1.17821900   -2.22369800
 C                 -2.44772500   -2.01475600   -3.24330600
 H                 -3.17673500   -2.75819900   -3.55740000
 H                 -1.50650600   -1.99471400   -3.79036900
 C                 -1.67608600   -0.11501300   -1.90029900
 H                 -1.11853400    0.21728600   -2.77088600
 C                 -1.83769800    0.88977500   -0.87986400
 H                 -2.68764900    0.80647800   -0.20837300
 H                 -1.59264100    1.90735900   -1.17247000
 C                 -4.03018400   -1.18125400   -1.51200500
 H                 -3.87782200   -1.04518900   -0.43725400
 H                 -4.50172900   -2.16220700   -1.64331700
 C                 -4.99712600   -0.09385600   -2.05072400
 H                 -5.17131600   -0.27121400   -3.11719400
 H                 -4.50162200    0.88552900   -1.97542600
 C                 -6.28706400   -0.05158600   -1.27540700
 H                 -6.16337700    0.18021800   -0.21493700
 C                 -7.53874000   -0.27454500   -1.71116600
 C                 -7.91383500   -0.61472600   -3.13316500
 H                 -8.60237100    0.13826900   -3.54321500
 H                 -7.05485400   -0.68373500   -3.80550700
 H                 -8.44955800   -1.57407800   -3.17192100
 C                 -8.71215200   -0.19241500   -0.76255900
 H                 -9.43690900    0.56607400   -1.09297300
 H                 -9.25925500   -1.14578500   -0.72618900
 H                 -8.39954000    0.05798600    0.25690500
 Cl                -1.76664900   -1.74103200    1.16322300
 B                  1.08410000    1.07119600   -1.25993900
 O                  2.18168500    1.81366900   -0.83246000
 O                  0.82462400    1.35005600   -2.60079500
 C                  2.76521000    2.54162800   -1.94969800
 C                  1.60807200    2.49901200   -3.02411900
 C                  3.14559500    3.94161500   -1.46676900
 C                  4.03227500    1.78774100   -2.37020300
 C                  0.67601200    3.71734700   -2.97384900
 C                  2.06897900    2.26560400   -4.46231700
 H                  3.92406200    3.86652400   -0.69907100
 H                  3.54730600    4.54163500   -2.29170300
 H                  2.29582700    4.47274200   -1.03205000
 H                  4.56391400    2.31304600   -3.17144600
 H                  4.70543000    1.71374100   -1.50908000
 H                  3.80735800    0.77364400   -2.70877600
 H                  1.17676600    4.62447800   -3.32953100
 H                 -0.18869800    3.53175600   -3.62050000
 H                  0.30658200    3.90214700   -1.96018200
 H                  1.19677900    2.21038800   -5.12355600
 H                  2.70124200    3.09056500   -4.81044900
 H                  2.62847200    1.33222900   -4.56439700
 
102
TS2A-4  SCF Done:  E(RM06) =   -3054.58116715  
 Ir                -0.39572700    0.25740400   -0.67431900
 P                  0.49987600   -0.15240100    1.39908400
 P                 -2.23153000    1.17234900    0.48878600
 C                  1.62994200    1.11394800    2.16577900
 C                  1.75012700    2.40160000    1.62561800
 C                  2.53702100    3.37057200    2.25643200
 C                  3.21371700    3.06520100    3.43776300
 C                  3.10113500    1.78446700    3.98647100
 C                  2.31757600    0.81695800    3.35668500
 C                  1.39604000   -1.71909800    1.80536500
 C                  2.58966100   -2.03258600    1.13476100
 C                  3.31795500   -3.17673800    1.46354400
 C                  2.86829800   -4.02734000    2.47653500
 C                  1.68566400   -3.72531700    3.15339800
 C                  0.95247400   -2.58287300    2.81903000
 C                 -0.93500900   -0.11695600    2.58904500
 C                 -1.79577400    1.11633700    2.30368800
 C                 -3.91321900    0.40770800    0.38715800
 C                 -4.87805700    0.66373300    1.37829100
 C                 -6.16747200    0.14210600    1.26844400
 C                 -6.52034200   -0.62797800    0.15687500
 C                 -5.57483100   -0.87464500   -0.83913700
 C                 -4.27675100   -0.36784500   -0.72242900
 C                 -2.61798800    2.95746300    0.16880600
 C                 -3.75172600    3.33695700   -0.56506100
 C                 -4.00451000    4.68399900   -0.84048600
 C                 -3.13302400    5.67176300   -0.38161600
 C                 -1.99806100    5.30421100    0.34726100
 C                 -1.73818900    3.95962100    0.61212400
 H                 -2.69339400    1.11234700    2.92754700
 H                 -1.24216000    2.02979900    2.54275300
 H                 -1.50959200   -1.03394100    2.42891200
 H                 -0.56902300   -0.10234400    3.62108600
 H                 -3.54827200   -0.55726800   -1.50321800
 H                 -5.84214600   -1.46614900   -1.71086000
 H                 -7.52720300   -1.02743700    0.06717000
 H                 -6.89758700    0.34549400    2.04749800
 H                 -4.64048200    1.28673200    2.23514300
 H                 -4.44456000    2.58502500   -0.92721800
 H                 -4.88670000    4.95588200   -1.41421000
 H                 -3.33227000    6.71928000   -0.59178200
 H                 -1.31051300    6.06489900    0.70809500
 H                 -0.83910100    3.69770300    1.16121100
 H                  3.62665400    1.53542000    4.90473600
 H                  3.82729400    3.81692400    3.92729200
 H                  2.62139000    4.36132400    1.81759000
 H                  1.23597200    2.64416600    0.70219600
 H                  2.24639900   -0.17288900    3.79735600
 H                  2.96356100   -1.37746800    0.35695700
 H                  0.03603500   -2.37616700    3.35933200
 H                  1.32658300   -4.37828000    3.94453000
 H                  3.43649100   -4.91628500    2.73701300
 H                  4.23830100   -3.39940500    0.93021400
 H                  0.25371900    1.83736300   -0.93452600
 C                  2.60026600    1.93031100   -1.70692500
 C                  2.66148600    3.20685300   -2.12139800
 H                  3.53918000    3.82278300   -1.93852800
 H                  1.83736200    3.67680000   -2.65441600
 C                  1.40101600    1.12071300   -2.07274500
 H                  0.81504000    1.56756900   -2.86978500
 C                  1.29090300   -0.30506000   -1.96433000
 H                  2.09228800   -0.85535600   -1.48142800
 H                  0.82858300   -0.82927800   -2.79496600
 C                  3.78628500    1.28656000   -1.01830000
 H                  3.44886900    0.56574300   -0.26669600
 H                  4.35050700    2.05546700   -0.47904700
 C                  4.74555600    0.58016700   -2.01368500
 H                  5.08742600    1.31628500   -2.74813400
 H                  4.17709000   -0.17555400   -2.57482700
 C                  5.90114800   -0.08511600   -1.31492400
 H                  5.61083800   -0.87170700   -0.61442800
 C                  7.21516400    0.17099800   -1.43422400
 C                  7.81657900    1.21561100   -2.34286300
 H                  8.49915200    0.75004900   -3.06829100
 H                  7.07299900    1.78725100   -2.90398300
 H                  8.42234900    1.92719000   -1.76380800
 C                  8.23011700   -0.61288800   -0.63510300
 H                  8.93487600   -1.13710400   -1.29694800
 H                  8.83720600    0.05303100   -0.00481000
 H                  7.75661400   -1.35711400    0.01421600
 Cl                -1.64798600    0.63935300   -2.83706300
 B                 -1.04009100   -1.77945000   -0.67198000
 O                 -1.53484700   -2.52588300    0.39723800
 O                 -0.94494400   -2.58330400   -1.80202300
 C                 -1.91363200   -3.85783700   -0.05999300
 C                 -1.15468800   -3.97226900   -1.43778200
 C                 -1.49170100   -4.87665500    0.99880900
 C                 -3.44051600   -3.87791700   -0.19523100
 C                  0.23349700   -4.61886700   -1.32581300
 C                 -1.94166900   -4.65434200   -2.55747800
 H                 -2.03623300   -4.68542600    1.93087900
 H                 -1.73379900   -5.89588800    0.67500700
 H                 -0.42296500   -4.82746400    1.21698000
 H                 -3.80671800   -4.87705200   -0.45744800
 H                 -3.88923600   -3.59132900    0.76210500
 H                 -3.78939300   -3.17210000   -0.95218200
 H                  0.16757200   -5.68859200   -1.09723000
 H                  0.75489400   -4.50791300   -2.28307100
 H                  0.84181600   -4.13585000   -0.55510000
 H                 -1.34886800   -4.64495700   -3.47914400
 H                 -2.15674800   -5.70022400   -2.30827600
 H                 -2.88655100   -4.14472200   -2.76280200
 H                  5.17912100   -5.06552600    3.02750200
 
102
TS2A-5  SCF Done:  E(RM06) =   -3054.58058260 
 Ir                 0.17250800    0.07103200   -0.48123100
 P                  1.67313400    1.62944700    0.43096000
 P                 -0.09660300   -0.65311700    1.68150600
 C                  1.09612300    3.27648500    1.07715300
 C                 -0.19630900    3.75360200    0.82641200
 C                 -0.60501800    4.99866300    1.31750500
 C                  0.27351000    5.77897800    2.06906000
 C                  1.56839200    5.31458400    2.32227300
 C                  1.97828500    4.07762100    1.82576700
 C                  3.15545600    2.16653400   -0.52370800
 C                  2.99009800    3.11433300   -1.54804500
 C                  4.08927600    3.57526800   -2.27232500
 C                  5.37128800    3.10087600   -1.98114200
 C                  5.54562000    2.16243300   -0.96290800
 C                  4.44467900    1.69388900   -0.23974900
 C                  2.31977000    0.79555200    1.95848800
 C                  1.13882300    0.25411300    2.77019100
 C                  0.11634900   -2.43508000    2.13024300
 C                  0.20143700   -2.80759500    3.48481100
 C                  0.30534200   -4.14977400    3.84885700
 C                  0.31201500   -5.14465200    2.86642100
 C                  0.22024000   -4.78692500    1.52120700
 C                  0.12798500   -3.43979600    1.15398300
 C                 -1.71602600   -0.26082300    2.50108100
 C                 -2.67025900   -1.25447500    2.76952600
 C                 -3.89172000   -0.92718800    3.36469300
 C                 -4.18080600    0.39711500    3.69778600
 C                 -3.24396300    1.39692900    3.42325400
 C                 -2.02568300    1.07155700    2.82509600
 H                  1.49145400   -0.42118900    3.55485100
 H                  0.60753300    1.07320300    3.26348800
 H                  2.94871400   -0.02772200    1.61334400
 H                  2.92409400    1.47656400    2.56635400
 H                  0.08616800   -3.17419300    0.10394100
 H                  0.22263400   -5.55324200    0.75053100
 H                  0.38656700   -6.19101600    3.15042500
 H                  0.37365400   -4.41835000    4.89969600
 H                  0.16737700   -2.05307900    4.26573500
 H                 -2.46606600   -2.28967300    2.51990400
 H                 -4.61499300   -1.71244100    3.56820300
 H                 -5.12899200    0.64951600    4.16501900
 H                 -3.45953100    2.43259800    3.67258800
 H                 -1.32086900    1.86713900    2.60374300
 H                  2.26156300    5.91875500    2.90189100
 H                 -0.04386800    6.74502700    2.45279700
 H                 -1.61071000    5.35434200    1.10894300
 H                 -0.88379400    3.15043700    0.24611200
 H                  2.99508400    3.74327600    2.01399700
 H                  2.00118900    3.49648600   -1.77960400
 H                  4.60174500    0.95882300    0.54045600
 H                  6.53940600    1.79099100   -0.72628800
 H                  6.22830400    3.46280700   -2.54321400
 H                  3.94330900    4.30631000   -3.06316000
 H                 -0.89383400   -1.08261800   -1.16327200
 C                 -3.16553400   -1.10578100   -0.89061100
 C                 -2.99353000   -2.41700000   -0.68895300
 H                 -3.83157200   -3.05972700   -0.42900400
 H                 -2.02143500   -2.89366700   -0.77086100
 C                 -2.06429000   -0.17316400   -1.34850500
 H                 -1.93154500   -0.18077400   -2.43166600
 C                 -1.84790700    1.11463500   -0.75382700
 H                 -2.37029100    1.35037800    0.16818600
 H                 -1.69020200    1.94866400   -1.43079700
 C                 -4.54005000   -0.47061600   -0.77998800
 H                 -4.50379200    0.35317800   -0.05494500
 H                 -5.24515100   -1.21244600   -0.38719100
 C                 -5.08298200    0.08108700   -2.12240900
 H                 -5.12617100   -0.73392900   -2.85226400
 H                 -4.36435600    0.81609700   -2.51371800
 C                 -6.42132800    0.74996000   -1.95384800
 H                 -6.41632100    1.58605800   -1.25040400
 C                 -7.59247800    0.45222200   -2.54203400
 C                 -7.80396800   -0.65996800   -3.54031900
 H                 -8.16822300   -0.25660200   -4.49612200
 H                 -6.90027300   -1.23932600   -3.74529700
 H                 -8.57802000   -1.35559500   -3.18554400
 C                 -8.83548700    1.25464700   -2.23453000
 H                 -9.24560900    1.71423600   -3.14560800
 H                 -9.63094300    0.61277800   -1.82857200
 H                 -8.64067400    2.05314800   -1.51046600
 Cl                 0.60038000    0.83880700   -2.83538400
 B                  1.74992800   -1.30247200   -0.85096200
 O                  3.04791300   -1.27452500   -0.33890200
 O                  1.62904500   -2.36043600   -1.74937200
 C                  3.80809100   -2.41564400   -0.83220600
 C                  2.94749400   -2.88215600   -2.06713900
 C                  5.22394600   -1.95009900   -1.17395800
 C                  3.87405000   -3.44209300    0.30557000
 C                  3.37609800   -2.23450600   -3.39140000
 C                  2.84192700   -4.39607600   -2.24978000
 H                  5.73658500   -1.62326900   -0.26201900
 H                  5.80858000   -2.77051600   -1.60698600
 H                  5.22236000   -1.11582000   -1.87894500
 H                  4.48338400   -4.31026900    0.03004100
 H                  4.33353600   -2.97330700    1.18325400
 H                  2.88031100   -3.79392000    0.59508200
 H                  4.34242800   -2.61789700   -3.73794400
 H                  2.62544500   -2.46016800   -4.15651500
 H                  3.44312500   -1.14624300   -3.30248200
 H                  2.19344100   -4.61785000   -3.10493200
 H                  3.82509900   -4.83704600   -2.45238800
 H                  2.41760100   -4.88702000   -1.36998400
 
102
TS2B-1  SCF Done:  E(RM06) =   -3054.57794713  
 C                 -1.53030900    0.09639800   -2.08772900
 C                 -1.10210300   -1.26259100   -2.26474400
 H                 -1.71535500   -2.05738900   -1.84841600
 H                 -0.58108100   -1.53092900   -3.17962300
 C                 -1.31937500    1.08064300   -3.19169300
 H                 -1.17009100    2.10669400   -2.86548000
 C                 -1.38825400    0.80939100   -4.50027800
 H                 -1.54929900   -0.19698000   -4.88342000
 H                 -1.26415800    1.59386600   -5.24465800
 C                 -2.85360600    0.32740100   -1.35242500
 H                 -2.84666300    1.30688200   -0.85968500
 H                 -2.96493900   -0.42110700   -0.56541700
 C                 -4.10085700    0.23512300   -2.27005800
 H                 -4.09718800   -0.73188500   -2.78605500
 H                 -4.01907300    1.00172600   -3.05262100
 C                 -5.37820600    0.44648200   -1.50202700
 H                 -5.45057700    1.42267700   -1.01682400
 C                 -6.40998600   -0.39805900   -1.32846900
 C                 -6.50060200   -1.78759000   -1.91202700
 H                 -7.37677200   -1.87502900   -2.57081400
 H                 -5.61878800   -2.07488300   -2.49046700
 H                 -6.63967700   -2.53362700   -1.11626500
 C                 -7.61099600    0.00766300   -0.50545100
 H                 -8.53300100   -0.02672800   -1.10425500
 H                 -7.76635700   -0.68300200    0.33658600
 H                 -7.50837500    1.02003700   -0.09997200
 Ir                 0.29309000   -0.21331600   -0.76147300
 P                 -0.71686300   -0.74694500    1.25495800
 P                  2.31559000   -0.80659400    0.34558400
 C                 -1.22732000   -2.51456700    1.55215000
 C                 -1.01539200   -3.52056500    0.60031200
 C                 -1.33478200   -4.85317000    0.88091700
 C                 -1.86219700   -5.20222100    2.12356800
 C                 -2.06467500   -4.21155600    3.08904400
 C                 -1.75073500   -2.88237300    2.80720700
 C                 -2.12128700    0.19606800    2.01311500
 C                 -3.43680700   -0.29756700    1.99273000
 C                 -4.47729100    0.41684500    2.58913700
 C                 -4.22151200    1.63450700    3.22283900
 C                 -2.91886700    2.13586800    3.24837100
 C                 -1.87730300    1.42727900    2.64387300
 C                  0.62574800   -0.57968800    2.53954700
 C                  1.84849000   -1.36447900    2.06173500
 C                  3.68803900    0.40730600    0.59981500
 C                  3.95998400    0.97272200    1.85451200
 C                  5.05598000    1.82228000    2.02990000
 C                  5.88459700    2.13293000    0.95048400
 C                  5.61069200    1.58949800   -0.30755100
 C                  4.52557100    0.72976700   -0.48213500
 C                  3.26813800   -2.25950500   -0.29617100
 C                  4.33052000   -2.77468000    0.46878400
 C                  5.04482800   -3.88977300    0.03058600
 C                  4.71897400   -4.49763200   -1.18561600
 C                  3.67650900   -3.98390600   -1.95793900
 C                  2.95296400   -2.87231500   -1.51504900
 H                  2.68617700   -1.27169300    2.75857500
 H                  1.61029100   -2.43091600    1.98482000
 H                  0.86064700    0.48388500    2.63515500
 H                  0.26388600   -0.95094000    3.50413300
 H                  4.32945600    0.30617100   -1.46118100
 H                  6.24817600    1.82602000   -1.15550200
 H                  6.73732700    2.79276900    1.08735000
 H                  5.25753700    2.24088500    3.01268700
 H                  3.32447200    0.75944000    2.70735000
 H                  4.60701700   -2.30557300    1.40945600
 H                  5.85757700   -4.28112900    0.63693900
 H                  5.27865100   -5.36366200   -1.52931300
 H                  3.42357500   -4.44407000   -2.90968300
 H                  2.15099300   -2.46754100   -2.12239400
 H                 -2.46736000   -4.47256900    4.06419600
 H                 -2.10935700   -6.23752200    2.34293000
 H                 -1.16443200   -5.61492600    0.12474300
 H                 -0.58030300   -3.26907900   -0.35950300
 H                 -1.92036100   -2.13055500    3.57205500
 H                 -3.65818700   -1.24808400    1.51903000
 H                 -0.87744000    1.84442200    2.65539200
 H                 -2.70795600    3.08153600    3.74102600
 H                 -5.03027600    2.18715800    3.69343800
 H                 -5.48697700    0.01638100    2.55933300
 H                  0.27441000   -1.79572800   -1.38672800
 Cl                 1.75975700    0.34778900   -2.72143500
 B                  0.38269900    1.85361600   -0.18352200
 O                  0.85092700    2.39327200    1.02021200
 O                 -0.01510500    2.88580000   -1.02464000
 C                  0.97518200    3.84286900    0.88623500
 C                  0.01186800    4.15263500   -0.31893300
 C                  0.58812400    4.49381400    2.21377200
 C                  2.44556400    4.15049000    0.57899400
 C                 -1.42992200    4.46636400    0.10361200
 C                  0.50489300    5.23173700   -1.28355800
 H                  1.27903700    4.16767800    2.99974700
 H                  0.65438800    5.58605300    2.14463500
 H                 -0.42658300    4.23229900    2.52398500
 H                  2.61466300    5.22838700    0.47890100
 H                  3.07141300    3.78487100    1.39738700
 H                  2.77461900    3.65949500   -0.34134700
 H                 -1.50511600    5.44361500    0.59396400
 H                 -2.06604500    4.48574100   -0.78819600
 H                 -1.82708100    3.70578100    0.78254200
 H                 -0.21509600    5.34892900   -2.10141100
 H                  0.59730700    6.20033800   -0.77810000
 H                  1.47191200    4.97408700   -1.72257300
 
102
TS1B-2  SCF Done:  E(RM06) =   -3054.57339830   
 C                 -1.80659100   -0.68507800    2.13271800
 C                 -1.20809700    0.56224000    2.53922800
 H                 -1.84303500    1.44596100    2.43143200
 H                 -0.65207300    0.56339400    3.47705500
 C                 -1.64534800   -1.91788500    2.90558500
 H                 -2.16376600   -2.77446400    2.46656900
 C                 -1.01773600   -2.13348300    4.07837000
 H                 -0.48924200   -1.35362600    4.61782100
 H                 -1.00211800   -3.12536700    4.52422500
 C                 -3.12031500   -0.60622300    1.36486400
 H                 -3.24415900   -1.48555700    0.71852500
 H                 -3.12725300    0.26669200    0.70782900
 C                 -4.35553500   -0.52040500    2.30626200
 H                 -4.24807700    0.35571800    2.95564300
 H                 -4.34080600   -1.39796000    2.97016500
 C                 -5.65747800   -0.49086700    1.55245300
 H                 -5.81076400   -1.34674300    0.89064900
 C                 -6.62824700    0.43882900    1.57790600
 C                 -6.60747400    1.69156900    2.42008400
 H                 -7.47484400    1.71884200    3.09548400
 H                 -5.70650600    1.79040200    3.03084700
 H                 -6.68426700    2.58612200    1.78512200
 C                 -7.86656900    0.28682400    0.72511600
 H                 -8.77668600    0.27860800    1.34269000
 H                 -7.97463500    1.13228500    0.02966800
 H                 -7.84863800   -0.63630300    0.13567600
 Ir                 0.38013400   -0.06394200    0.65242700
 P                  1.12643800   -1.69640900   -0.84245100
 P                 -0.42283400    0.99354200   -1.23863200
 C                 -0.04588600   -3.01147700   -1.42350900
 C                 -1.14040200   -3.36940200   -0.62472700
 C                 -2.01897100   -4.37902400   -1.02881400
 C                 -1.81863200   -5.03552200   -2.24436800
 C                 -0.72947100   -4.68760400   -3.04905200
 C                  0.15512900   -3.68864500   -2.63958900
 C                  2.63457000   -2.68348600   -0.45622800
 C                  2.51224800   -3.99790700    0.02332000
 C                  3.64767900   -4.75095400    0.32702500
 C                  4.92094900   -4.20446400    0.15275600
 C                  5.05123200   -2.89590700   -0.31746900
 C                  3.91769600   -2.13659100   -0.61482700
 C                  1.54108000   -0.74088700   -2.37743700
 C                  0.38689700    0.19880400   -2.74453900
 C                 -0.14143600    2.81385500   -1.41106000
 C                 -0.09008800    3.43173500   -2.67289200
 C                  0.04341400    4.81682800   -2.78070100
 C                  0.10622900    5.60858100   -1.63070600
 C                  0.03601100    5.00704100   -0.37283000
 C                 -0.08167600    3.61834900   -0.26360900
 C                 -2.22676100    0.89211900   -1.68818800
 C                 -3.08086300    1.99909700   -1.55876000
 C                 -4.43535400    1.89707900   -1.88713300
 C                 -4.95816600    0.68981900   -2.35264300
 C                 -4.11962300   -0.42078900   -2.47717100
 C                 -2.76904400   -0.32274700   -2.14120900
 H                  0.75019100    0.98473400   -3.41159500
 H                 -0.39142200   -0.34425100   -3.28634000
 H                  2.42490400   -0.15448200   -2.12183100
 H                  1.78900700   -1.39736500   -3.21748800
 H                 -0.11298500    3.15877800    0.71765900
 H                  0.07666100    5.61463300    0.52723400
 H                  0.20526700    6.68745300   -1.71619100
 H                  0.09094100    5.27673500   -3.76421000
 H                 -0.16916400    2.84371000   -3.58228300
 H                 -2.69561800    2.95032700   -1.20719500
 H                 -5.07808200    2.76736700   -1.78346200
 H                 -6.01017500    0.61321600   -2.61385500
 H                 -4.51581000   -1.36856900   -2.83213800
 H                 -2.14412700   -1.20585400   -2.22427300
 H                 -0.56440800   -5.19812600   -3.99433600
 H                 -2.50419800   -5.81615000   -2.56342200
 H                 -2.85945200   -4.64773700   -0.39428200
 H                 -1.29968600   -2.85310100    0.31659400
 H                  1.00684800   -3.44975100   -3.26990500
 H                  1.53088300   -4.44110500    0.15919500
 H                  4.03475300   -1.11242100   -0.94879300
 H                  6.03804900   -2.45998600   -0.45125900
 H                  5.80481700   -4.79264500    0.38552300
 H                  3.53403400   -5.76611000    0.69826600
 H                 -0.22900000    1.08077300    1.80926100
 Cl                 1.73488600   -1.01564500    2.51728500
 B                  2.07021100    1.15764400    0.55131500
 O                  3.13521700    1.06242500   -0.34329700
 O                  2.29585000    2.19051700    1.44984900
 C                  4.06877400    2.16054700   -0.11607900
 C                  3.67226400    2.64424500    1.33129000
 C                  5.49334200    1.62204800   -0.24903600
 C                  3.81249300    3.20235900   -1.21234300
 C                  4.46880700    1.95631700    2.44759900
 C                  3.70348100    4.15842000    1.53723200
 H                  5.66707800    1.28362700   -1.27706200
 H                  6.22744000    2.40624700   -0.02958900
 H                  5.67673800    0.77963100    0.42225800
 H                  4.51885200    4.03707100   -1.14465500
 H                  3.94267500    2.72910800   -2.19217500
 H                  2.79631800    3.60282300   -1.16282200
 H                  5.51369300    2.28578600    2.46139900
 H                  4.01886900    2.21089400    3.41317200
 H                  4.44286700    0.86777800    2.34535700
 H                  3.37778300    4.39590900    2.55629900
 H                  4.71947500    4.55063800    1.41109000
 H                  3.04061200    4.67903200    0.84164200
 
102
TS2B-3  SCF Done:  E(RM06) =   -3054.59744159  
 C                 -1.51345900    0.89691900   -1.90392700
 C                 -0.97923800   -0.26943200   -2.58166600
 H                 -1.61637600   -1.15109800   -2.60645000
 H                 -0.39559100   -0.11125900   -3.48631200
 C                 -1.16096200    2.22676100   -2.44911800
 H                 -0.23571500    2.25384900   -3.01645200
 C                 -1.85075500    3.37146600   -2.30506400
 H                 -2.77873400    3.44913900   -1.74393800
 H                 -1.48309900    4.29189200   -2.75235000
 C                 -2.92313500    0.76005100   -1.32762800
 H                 -3.13944400    1.60176200   -0.66134000
 H                 -3.00082100   -0.15163100   -0.73361600
 C                 -4.01706300    0.70677400   -2.42968600
 H                 -3.84115900   -0.16733400   -3.06569400
 H                 -3.90999000    1.58941100   -3.07534500
 C                 -5.40462100    0.69069000   -1.84603600
 H                 -5.64469400    1.56842100   -1.24067400
 C                 -6.36346900   -0.24397500   -1.96939000
 C                 -6.23212000   -1.52086300   -2.76389000
 H                 -6.98133300   -1.55505600   -3.56813000
 H                 -5.24709200   -1.65065400   -3.21927300
 H                 -6.42631600   -2.39480400   -2.12581800
 C                 -7.70724200   -0.06494400   -1.30138000
 H                 -8.52022400   -0.06339000   -2.04215700
 H                 -7.92177900   -0.89425100   -0.61165100
 H                 -7.76343900    0.87107100   -0.73514900
 Ir                 0.29776100    0.06221700   -0.71826400
 P                  2.10714400   -1.11125600    0.25980600
 P                  0.70582600    1.66592000    1.01374300
 C                  3.83330900   -0.89574600   -0.37718100
 C                  4.13509800   -1.32848700   -1.67942100
 C                  5.43597600   -1.24745000   -2.17284900
 C                  6.45829800   -0.71652500   -1.38051000
 C                  6.16907200   -0.27429200   -0.09024500
 C                  4.86618200   -0.36705700    0.41096100
 C                  2.02236300   -2.95440000    0.32759900
 C                  1.63202000   -3.66945200   -0.81569500
 C                  1.66825200   -5.06487700   -0.82829400
 C                  2.07390800   -5.76688900    0.30914700
 C                  2.44927000   -5.06568600    1.45729300
 C                  2.43295300   -3.66853200    1.46546600
 C                  2.16413400   -0.55547200    2.02778600
 C                  2.05757600    0.97293600    2.12355100
 C                 -0.57230400    2.24083000    2.22179700
 C                 -0.18471600    3.04235700    3.31216400
 C                 -1.13462900    3.53600700    4.20537700
 C                 -2.49032600    3.24835800    4.01767700
 C                 -2.88485400    2.46114200    2.93621400
 C                 -1.92961700    1.95648000    2.04728300
 C                  1.38214400    3.29073800    0.44141200
 C                  2.72761800    3.43223800    0.06567500
 C                  3.21411000    4.65908300   -0.38893600
 C                  2.36063400    5.75900100   -0.49909400
 C                  1.01469500    5.62261900   -0.15511200
 C                  0.52864700    4.39921200    0.31150000
 H                  1.85507000    1.26390900    3.15808800
 H                  3.00052500    1.44601200    1.83781900
 H                  1.29544800   -1.02036000    2.50240900
 H                  3.06336700   -0.90783500    2.54222600
 H                 -2.24329100    1.33417800    1.22048500
 H                 -3.93597600    2.23249300    2.78148900
 H                 -3.23176100    3.63893200    4.70973400
 H                 -0.81706600    4.15225900    5.04240300
 H                  0.85983700    3.30251100    3.45926400
 H                  3.40503600    2.58676500    0.10803000
 H                  4.26114900    4.74948100   -0.66610100
 H                  2.74084100    6.71279800   -0.85558800
 H                  0.33827700    6.46880300   -0.24379000
 H                 -0.51849900    4.31659700    0.58251600
 H                  6.95499800    0.13882200    0.53674800
 H                  7.47136200   -0.64885700   -1.76813500
 H                  5.64950600   -1.59180100   -3.18130500
 H                  3.35270500   -1.73117900   -2.31379000
 H                  4.67679000   -0.02832500    1.42374600
 H                  1.29460200   -3.13533100   -1.69904000
 H                  2.74718500   -3.14455000    2.36259400
 H                  2.76325700   -5.60360400    2.34800000
 H                  2.09492100   -6.85341800    0.30208300
 H                  1.36912800   -5.60227600   -1.72426700
 H                  0.12006700   -1.07327200   -1.92877700
 Cl                 1.98440200    1.19530300   -2.45609200
 B                 -0.92185000   -1.15731100    0.41215600
 O                 -1.77562200   -2.10151300   -0.15216500
 O                 -0.98664700   -1.22771700    1.80067400
 C                 -2.33778300   -2.95583000    0.88368600
 C                 -2.05833000   -2.13186100    2.20422000
 C                 -3.81594500   -3.18507900    0.56243900
 C                 -1.59936800   -4.29754100    0.82603200
 C                 -3.24627700   -1.27174000    2.65090700
 C                 -1.56096300   -2.95603700    3.39227300
 H                 -3.90183200   -3.72576800   -0.38684600
 H                 -4.29604500   -3.79337600    1.33765700
 H                 -4.36779000   -2.24704900    0.46565400
 H                 -2.02460400   -5.01524600    1.53658100
 H                 -1.69899300   -4.71791000   -0.18027500
 H                 -0.53488700   -4.18649900    1.04131800
 H                 -4.06878500   -1.89438000    3.01971400
 H                 -2.92905900   -0.61138900    3.46351800
 H                 -3.62642500   -0.64802100    1.83686200
 H                 -1.36392700   -2.29146000    4.24111600
 H                 -2.31616100   -3.68523100    3.70734300
 H                 -0.63720200   -3.49191600    3.16062100
 
102
TS2B-4  SCF Done:  E(RM06) =   -3054.57797602  
 C                  1.59612900   -0.27882300   -2.09451700
 C                  1.17488100    1.08010000   -2.30943400
 H                  1.84572000    1.86752300   -1.97585400
 H                  0.62394000    1.32100000   -3.21488500
 C                  1.26339500   -1.27871800   -3.13069700
 H                  0.38771500   -1.04324500   -3.72791300
 C                  1.93613600   -2.40649500   -3.40814700
 H                  2.81006600   -2.73476600   -2.85167000
 H                  1.60019200   -3.06638500   -4.20486700
 C                  2.93222800   -0.44829000   -1.37948900
 H                  3.01922000   -1.45243000   -0.94917600
 H                  2.98746700    0.25340500   -0.54586700
 C                  4.15893800   -0.16441900   -2.29075900
 H                  4.08927200    0.86181000   -2.66794200
 H                  4.11232900   -0.82022900   -3.16928100
 C                  5.46031000   -0.39778500   -1.57070200
 H                  5.60559200   -1.42654200   -1.23262700
 C                  6.43909700    0.48017400   -1.28905300
 C                  6.42721000    1.94149300   -1.66801400
 H                  7.27575600    2.17840700   -2.32614500
 H                  5.51198500    2.25025700   -2.17953000
 H                  6.54469000    2.57365400   -0.77615200
 C                  7.68206500    0.04138000   -0.54976500
 H                  8.58541600    0.22343200   -1.15026500
 H                  7.81263200    0.61186800    0.38155500
 H                  7.65416900   -1.02366900   -0.29513200
 Ir                -0.27763200    0.20572400   -0.77065300
 P                  0.81184200    0.52303400    1.24770200
 P                 -2.18270200    1.06584600    0.35560500
 C                  1.59698400    2.18137000    1.57068500
 C                  1.52916200    3.22716400    0.64085900
 C                  2.05553700    4.48812200    0.93939900
 C                  2.65084500    4.72501900    2.17792600
 C                  2.71146400    3.69555300    3.12190700
 C                  2.18894400    2.43765400    2.82282400
 C                  2.05199600   -0.65286600    1.96794500
 C                  3.42804200   -0.36703500    1.97668600
 C                  4.33935000   -1.25825300    2.54622500
 C                  3.89284800   -2.44772400    3.12474000
 C                  2.52815900   -2.74213600    3.12305400
 C                  1.61487800   -1.85681600    2.54526400
 C                 -0.53346400    0.54791900    2.53946000
 C                 -1.62777300    1.51249400    2.07814400
 C                 -3.72669800    0.07581500    0.58979800
 C                 -4.09958700   -0.44575800    1.83773100
 C                 -5.31685300   -1.11493000    1.99368000
 C                 -6.17021200   -1.28657400    0.90287200
 C                 -5.79920600   -0.78634100   -0.34829900
 C                 -4.59042900   -0.10713800   -0.50453000
 C                 -2.90056600    2.66056500   -0.25627300
 C                 -3.86316900    3.31942800    0.52994800
 C                 -4.40241000    4.53794200    0.11752600
 C                 -4.00028200    5.10846600   -1.09388000
 C                 -3.05749500    4.45374700   -1.88734800
 C                 -2.50824900    3.23747500   -1.47007600
 H                 -2.46785700    1.53381800    2.77783800
 H                 -1.23524200    2.53344100    2.01828000
 H                 -0.92436300   -0.46860400    2.63377500
 H                 -0.11308600    0.85534600    3.50286100
 H                 -4.31763700    0.28448600   -1.47857600
 H                 -6.45537000   -0.91562800   -1.20501700
 H                 -7.11737200   -1.80519800    1.02585800
 H                 -5.59368800   -1.50192400    2.97104600
 H                 -3.45066000   -0.33939200    2.70019100
 H                 -4.19785900    2.88254100    1.46696300
 H                 -5.13890000    5.03910800    0.74021400
 H                 -4.42437600    6.05532800   -1.41778500
 H                 -2.74734400    4.88483300   -2.83571400
 H                 -1.78446400    2.72496700   -2.09377100
 H                  3.16543500    3.87085400    4.09369100
 H                  3.06024600    5.70440300    2.41086200
 H                  1.99313700    5.28285700    0.20068300
 H                  1.04608100    3.06395500   -0.31508200
 H                  2.24907300    1.65277700    3.57059300
 H                  3.80028600    0.55670300    1.54819800
 H                  0.56331400   -2.11531300    2.53095400
 H                  2.16811800   -3.66368100    3.57310100
 H                  4.60192200   -3.13840200    3.57331100
 H                  5.39872800   -1.01636800    2.53858400
 H                 -0.07519800    1.78808300   -1.34010600
 Cl                -1.81713100   -0.08924000   -2.75389300
 B                 -0.70910500   -1.83647300   -0.25011900
 O                 -1.17221300   -2.34234100    0.97233400
 O                 -0.59828400   -2.86900500   -1.16484400
 C                 -1.55449400   -3.74284100    0.79999100
 C                 -0.76518100   -4.14422400   -0.49883400
 C                 -1.17258200   -4.51861600    2.06034200
 C                 -3.07616600   -3.78369900    0.61981800
 C                  0.64123300   -4.69644300   -0.22336500
 C                 -1.50641400   -5.09019400   -1.44404000
 H                 -1.72421000   -4.12233900    2.92082800
 H                 -1.43491500   -5.57824600    1.95679600
 H                 -0.10449900   -4.45214800    2.28130700
 H                 -3.43680800   -4.81215500    0.50610500
 H                 -3.55652200   -3.35270100    1.50241600
 H                 -3.39286400   -3.20516600   -0.25285200
 H                  0.60589700   -5.69753400    0.22151700
 H                  1.18631300   -4.76247000   -1.17099900
 H                  1.20888500   -4.03887300    0.44273600
 H                 -0.89017500   -5.27759000   -2.33051200
 H                 -1.70430400   -6.05537000   -0.96259700
 H                 -2.45623000   -4.66677500   -1.78004800
 
102
TS2C-1  SCF Done:  E(RM06) =   -3054.57587041  
 C                 -1.71481100    0.35627600   -2.18157100
 C                 -1.19329100   -0.95262000   -1.93829000
 H                 -1.83891700   -1.62832800   -1.38292500
 H                 -0.60408900   -1.43389000   -2.71211400
 C                 -1.45222500    1.11242100   -3.43304900
 H                 -1.61404400    2.18782100   -3.36530600
 C                 -1.17009600    0.56928800   -4.62087600
 H                 -1.02511900   -0.49896200   -4.75384100
 H                 -1.07297200    1.18940000   -5.50901100
 C                 -3.04946800    0.73284600   -1.55197200
 H                 -3.11102100    1.81500600   -1.39151400
 H                 -3.15496300    0.25186000   -0.58066500
 C                 -4.23269900    0.28460900   -2.45263700
 H                 -4.15174700   -0.79014900   -2.64594000
 H                 -4.14226600    0.78261200   -3.42808200
 C                 -5.56079100    0.63756700   -1.83784900
 H                 -5.70921600    1.70737500   -1.67527200
 C                 -6.55897300   -0.18290300   -1.46780300
 C                 -6.54287400   -1.68600900   -1.60593200
 H                 -7.36281400   -2.02396900   -2.25600400
 H                 -5.60827600   -2.07619300   -2.01681500
 H                 -6.70737800   -2.16450800   -0.62990100
 C                 -7.82966300    0.37098700   -0.86623500
 H                 -8.70717700    0.09187300   -1.46758600
 H                 -8.00260600   -0.03927300    0.13944600
 H                 -7.80553800    1.46326700   -0.78818400
 Ir                 0.28185800    0.09389000   -0.65867900
 P                  1.86252800    1.38314000    0.52733500
 P                 -0.74053600   -0.16953000    1.38909200
 C                  1.45920900    3.18844500    0.64388100
 C                  1.38495100    3.88654200    1.85867200
 C                  1.08310800    5.25312200    1.87763300
 C                  0.86563000    5.94040800    0.68358200
 C                  0.94601000    5.25517700   -0.53348900
 C                  1.23255500    3.89074000   -0.55287900
 C                  3.68361100    1.44187600    0.17903400
 C                  4.31636800    0.49857300   -0.64218300
 C                  5.70025600    0.53950000   -0.83273900
 C                  6.47215200    1.51673400   -0.20251600
 C                  5.85205800    2.45984400    0.62047200
 C                  4.46927200    2.42554700    0.80624900
 C                  1.82368900    0.73018000    2.26180300
 C                  0.38364800    0.53252800    2.73461300
 C                 -1.20364900   -1.84993500    2.01601200
 C                 -1.51042200   -2.03958800    3.37657500
 C                 -1.91147800   -3.28882200    3.85029000
 C                 -2.02845400   -4.36891400    2.97056800
 C                 -1.73331100   -4.19150400    1.61862900
 C                 -1.31767700   -2.94231700    1.14548900
 C                 -2.29234200    0.80293300    1.72877400
 C                 -2.23612500    2.20383800    1.62185500
 C                 -3.36431600    2.98488500    1.87235400
 C                 -4.57531900    2.37998800    2.22140400
 C                 -4.64658600    0.99015300    2.31708300
 C                 -3.51408300    0.20640400    2.07454400
 H                  0.35631500   -0.12905300    3.60501800
 H                 -0.05414300    1.48692000    3.04033000
 H                  2.34118200   -0.23089300    2.19214600
 H                  2.38293700    1.36798700    2.95453300
 H                 -1.05187300   -2.82923700    0.10241800
 H                 -1.81915900   -5.02474900    0.92617500
 H                 -2.34705100   -5.34054400    3.33868400
 H                 -2.13912900   -3.41573900    4.90535800
 H                 -1.45708900   -1.20821200    4.07341300
 H                 -1.30997400    2.69312200    1.33621000
 H                 -3.29645100    4.06654200    1.79024200
 H                 -5.45525100    2.98800400    2.41404100
 H                 -5.58383400    0.50743700    2.58142000
 H                 -3.59628100   -0.87192900    2.15268600
 H                  0.78020400    5.78311800   -1.46898600
 H                  0.63371100    7.00209400    0.69842300
 H                  1.02073900    5.77543700    2.82886000
 H                  1.55876800    3.37688100    2.80129100
 H                  1.27535000    3.36321100   -1.50201700
 H                  3.72453200   -0.25293400   -1.14452600
 H                  4.00640000    3.17579300    1.43979900
 H                  6.44126100    3.22812900    1.11458300
 H                  7.54803600    1.54734800   -0.35465200
 H                  6.17246900   -0.19330800   -1.48213000
 H                 -0.64663500    1.47585300   -1.15627700
 Cl                 1.66887400    0.30899500   -2.73999800
 B                  1.38116700   -1.71310100   -0.36971300
 O                  1.19179600   -2.86288200   -1.13067700
 O                  2.43217900   -1.91578400    0.52589900
 C                  2.29642500   -3.78325700   -0.91937700
 C                  2.90085500   -3.29221700    0.45344900
 C                  1.74551400   -5.20947600   -0.90983900
 C                  3.25088100   -3.61621200   -2.10974600
 C                  2.34234800   -4.02541100    1.67976900
 C                  4.42866900   -3.28749000    0.52471900
 H                  1.31104000   -5.44141100   -1.88885600
 H                  2.54262100   -5.93706900   -0.71669100
 H                  0.96579100   -5.34238500   -0.15546400
 H                  4.09392400   -4.31400400   -2.05528300
 H                  2.70172300   -3.81678700   -3.03604100
 H                  3.64470200   -2.59744000   -2.17292000
 H                  2.69451900   -5.06210500    1.72428200
 H                  2.68369000   -3.51402700    2.58691700
 H                  1.24928300   -4.02941600    1.68764500
 H                  4.74946700   -2.88257800    1.49127100
 H                  4.82766200   -4.30511000    0.43951700
 H                  4.87590800   -2.67303500   -0.25987600
 
102
TS2C-2  SCF Done:  E(RM06) =   -3054.57894248  
 C                 -1.72168100    0.40640500    2.13270200
 C                 -1.30246100    1.62503800    1.47064400
 H                 -1.97665500    2.02502800    0.71842000
 H                 -0.81441900    2.37735600    2.08240800
 C                 -1.50538800    0.24153200    3.61265300
 H                 -1.37780900   -0.78468600    3.95686500
 C                 -1.57898300    1.22688700    4.51042600
 H                 -1.72685000    2.26463300    4.22228900
 H                 -1.48934000    1.02152000    5.57476400
 C                 -3.05403700   -0.22927000    1.68331900
 H                 -3.10421000   -1.26612400    2.04036400
 H                 -3.09294200   -0.25932300    0.59126800
 C                 -4.28981500    0.54131800    2.20346200
 H                 -4.26335200    1.56667500    1.82194300
 H                 -4.22326400    0.61292000    3.29800600
 C                 -5.57259300   -0.15623800    1.83406000
 H                 -5.67651000   -1.15683100    2.26017300
 C                 -6.57856500    0.28667600    1.06053300
 C                 -6.62213400    1.63462700    0.38348300
 H                 -7.47892900    2.22189900    0.74447500
 H                 -5.71804600    2.22858900    0.53795300
 H                 -6.76310600    1.51617500   -0.69987700
 C                 -7.79628400   -0.57269000    0.81122800
 H                 -8.71332600   -0.06816600    1.14900400
 H                 -7.92962200   -0.76702300   -0.26302400
 H                 -7.73163400   -1.53777000    1.32533200
 Ir                 0.25892300    0.18038500    0.64544200
 P                 -0.71356100   -0.52054500   -1.30340400
 P                  1.63141600    1.49492700   -0.70318000
 C                 -2.21025500    0.37990800   -1.95043900
 C                 -2.24488300    1.78580700   -1.90192100
 C                 -3.31434200    2.49482000   -2.45177200
 C                 -4.37755700    1.81284700   -3.04848900
 C                 -4.36257100    0.41777900   -3.09037100
 C                 -3.28876800   -0.29330600   -2.54780900
 C                 -1.18231300   -2.29137900   -1.51463300
 C                 -1.76702500   -2.99088500   -0.44818000
 C                 -2.19153500   -4.31146700   -0.60964000
 C                 -2.01943300   -4.95914600   -1.83500600
 C                 -1.42429700   -4.27788900   -2.89934200
 C                 -1.01477500   -2.95153000   -2.74407500
 C                  0.53999600   -0.20741600   -2.64758600
 C                  1.13501300    1.19256000   -2.47787600
 C                  3.46758200    1.25277300   -0.67935800
 C                  4.13311200    0.55892900   -1.70114400
 C                  5.52583100    0.44337200   -1.69317500
 C                  6.27230700    1.00341900   -0.65545700
 C                  5.61763800    1.68146100    0.37594700
 C                  4.22811200    1.80886800    0.36327500
 C                  1.53311600    3.33908500   -0.54131500
 C                  1.74425100    4.17789200   -1.64955400
 C                  1.68441800    5.56605100   -1.51001200
 C                  1.42705800    6.13631000   -0.26089500
 C                  1.23298600    5.31132000    0.84894800
 C                  1.28181000    3.92187200    0.71050400
 H                  1.97953600    1.34420900   -3.15583100
 H                  0.38674300    1.94945300   -2.72916400
 H                  1.30833200   -0.97784300   -2.53150600
 H                  0.07982900   -0.30520600   -3.63617200
 H                  3.73655400    2.34528400    1.16710100
 H                  6.18806300    2.12006200    1.19052800
 H                  7.35541500    0.91317200   -0.64990200
 H                  6.02386000   -0.08814100   -2.50012200
 H                  3.57761500    0.09803400   -2.51041900
 H                  1.96244000    3.75777600   -2.62693100
 H                  1.84339400    6.20054200   -2.37815300
 H                  1.38247700    7.21692400   -0.15328300
 H                  1.04101900    5.74687100    1.82617900
 H                  1.14026600    3.28383700    1.57629800
 H                 -5.18621800   -0.12426600   -3.54763100
 H                 -5.21098800    2.36460800   -3.47506500
 H                 -3.31665000    3.58074700   -2.40747300
 H                 -1.43982900    2.33425600   -1.42489800
 H                 -3.29854500   -1.37652400   -2.59741600
 H                 -1.88189000   -2.50794400    0.51608300
 H                 -0.57026800   -2.43807900   -3.59017600
 H                 -1.28116400   -4.77527000   -3.85498300
 H                 -2.34315000   -5.98910500   -1.95903400
 H                 -2.64688300   -4.83520200    0.22654900
 H                 -0.86829000   -0.63623000    1.70904400
 Cl                 1.65523400    0.79726900    2.63672000
 B                  1.43837000   -1.58385100    0.58214900
 O                  1.52277500   -2.44955800    1.66702600
 O                  2.21671300   -2.06787500   -0.46941100
 C                  2.28130900   -3.63376200    1.31214500
 C                  3.02717300   -3.18704100   -0.00583400
 C                  3.19671900   -3.98427600    2.48739000
 C                  1.27604400   -4.77319700    1.09913700
 C                  4.44112400   -2.64916300    0.24656300
 C                  3.07137700   -4.23786000   -1.11592900
 H                  2.58613700   -4.23884600    3.36122800
 H                  3.82621300   -4.85141200    2.25461400
 H                  3.84341700   -3.14795600    2.76398000
 H                  1.77959800   -5.72340700    0.88763000
 H                  0.68353700   -4.90058600    2.01216200
 H                  0.58615200   -4.55552300    0.27996100
 H                  5.11906600   -3.44258700    0.58084700
 H                  4.83963600   -2.23165700   -0.68251900
 H                  4.44025900   -1.85266800    0.99659500
 H                  3.57507800   -3.82133700   -1.99594100
 H                  3.63392900   -5.12375100   -0.79816600
 H                  2.07004700   -4.55358800   -1.42020600
 
102
TS2C-3  SCF Done:  E(RM06) =   -3054.59109230  
 C                  1.44053400   -0.62219800   -2.35207400
 C                  1.14316900    0.77809400   -2.10064500
 H                  1.92030700    1.35506400   -1.60743900
 H                  0.61537200    1.30859300   -2.89152200
 C                  0.87654500   -1.21612200   -3.60495800
 H                  0.07658900   -0.64278400   -4.05839000
 C                  1.29173500   -2.34176500   -4.19785200
 H                  2.07368600   -2.98100400   -3.79717500
 H                  0.84279800   -2.66406900   -5.13451400
 C                  2.78124200   -1.19176100   -1.88378200
 H                  2.74111000   -2.28727900   -1.87138800
 H                  2.97567800   -0.85656200   -0.86740400
 C                  3.94999700   -0.72750000   -2.79054900
 H                  4.01718700    0.36440200   -2.75550000
 H                  3.72545600   -0.99333500   -3.83282200
 C                  5.24944500   -1.37389000   -2.38824200
 H                  5.22679700   -2.46626600   -2.39618300
 C                  6.40798800   -0.79030100   -2.03654900
 C                  6.64613200    0.69902400   -1.97509300
 H                  7.42226000    0.99561900   -2.69568100
 H                  5.75251800    1.29223200   -2.18478300
 H                  7.02172700    0.99019100   -0.98392700
 C                  7.61431700   -1.62655000   -1.67723000
 H                  8.46310800   -1.40236800   -2.33968500
 H                  7.95590300   -1.40922800   -0.65476800
 H                  7.40557900   -2.69970000   -1.74492200
 Ir                -0.28008000   -0.06143900   -0.67501700
 P                 -1.37851100    1.80577500    0.26638300
 P                 -1.66942700   -1.34823100    0.74340200
 C                 -2.87825300    2.55234300   -0.53460600
 C                 -3.97873400    1.73554800   -0.85054500
 C                 -5.15016400    2.28776600   -1.36941900
 C                 -5.23859900    3.66198300   -1.60534000
 C                 -4.14591900    4.47947200   -1.31664000
 C                 -2.97651500    3.93071100   -0.78211100
 C                 -0.37296700    3.29420800    0.67292400
 C                  0.48937900    3.81940900   -0.30421200
 C                  1.21818900    4.98405600   -0.05583300
 C                  1.10388500    5.63499900    1.17526000
 C                  0.25058700    5.12049500    2.15387300
 C                 -0.48838000    3.96090000    1.90348400
 C                 -2.04544500    1.21793800    1.91029200
 C                 -2.68189200   -0.17616100    1.80077800
 C                 -0.87517200   -2.58048500    1.87891200
 C                 -1.35528300   -2.86008200    3.16686100
 C                 -0.78995700   -3.88535800    3.93022300
 C                  0.25186800   -4.65764700    3.41242900
 C                  0.73086300   -4.39362100    2.12703900
 C                  0.17628800   -3.35935100    1.37106300
 C                 -2.93863600   -2.46570700   -0.01494100
 C                 -4.18460700   -2.69645900    0.59002300
 C                 -5.08479900   -3.61151000    0.03781700
 C                 -4.74737500   -4.31665900   -1.11891000
 C                 -3.50616500   -4.10036000   -1.72255900
 C                 -2.61067000   -3.17821500   -1.17852800
 H                 -2.85098000   -0.57932800    2.80282100
 H                 -3.66249000   -0.10014000    1.32318100
 H                 -1.18790000    1.18021100    2.58514000
 H                 -2.77735600    1.93161300    2.30282700
 H                  0.56656200   -3.15304500    0.37834100
 H                  1.54169000   -4.98738200    1.71290600
 H                  0.68558000   -5.45886900    4.00491700
 H                 -1.17179300   -4.08231200    4.92875500
 H                 -2.17703300   -2.29125000    3.59027700
 H                 -4.46434800   -2.17398400    1.50000900
 H                 -6.04703400   -3.77377700    0.51680900
 H                 -5.44715200   -5.02919000   -1.54787800
 H                 -3.23713100   -4.64083400   -2.62640700
 H                 -1.66014200   -2.99844200   -1.66890300
 H                 -4.19752400    5.54931700   -1.50189100
 H                 -6.14923300    4.08935800   -2.01707100
 H                 -5.98920100    1.63773600   -1.60360400
 H                 -3.91551500    0.66283400   -0.72199600
 H                 -2.14612200    4.59017200   -0.55760200
 H                  0.58523800    3.32381400   -1.26511100
 H                 -1.15724800    3.58672900    2.67166400
 H                  0.15270100    5.62294000    3.11261100
 H                  1.67495500    6.53885600    1.37013200
 H                  1.87738300    5.37980000   -0.82384200
 H                  0.55944200   -1.40323700   -1.30929000
 Cl                -2.02191500   -0.15350700   -2.66647300
 B                  1.10334100    0.18101700    0.85276500
 O                  0.82330100    0.11971400    2.21874700
 O                  2.44813100    0.49598100    0.67552800
 C                  2.05692200    0.19440100    2.98907800
 C                  3.07229600    0.81078700    1.95032400
 C                  1.79956800    1.04993700    4.22999100
 C                  2.41365900   -1.23281000    3.42167100
 C                  3.19122400    2.33714000    2.02891800
 C                  4.47107300    0.19295700    1.96459100
 H                  1.05119100    0.56065800    4.86373800
 H                  2.71490500    1.16371100    4.82235100
 H                  1.42848500    2.04533600    3.97322400
 H                  3.31456200   -1.24620000    4.04495500
 H                  1.58825500   -1.64929700    4.00713300
 H                  2.57795500   -1.88684500    2.56112400
 H                  3.71733700    2.65138000    2.93738100
 H                  3.76190500    2.69480900    1.16526300
 H                  2.21229900    2.82152400    2.00967700
 H                  5.08243700    0.65506300    1.18150700
 H                  4.96818200    0.36919000    2.92555200
 H                  4.44648800   -0.88373600    1.77932500
 
102
TS2C-4  SCF Done:  E(RM06) =   -3054.57917220  
 C                  1.71643700   -0.43643100   -2.21933600
 C                  1.20776000    0.88046500   -1.95729500
 H                  1.87005100    1.54852700   -1.41279800
 H                  0.62770600    1.36897900   -2.73548200
 C                  1.31039300   -1.11178000   -3.47858200
 H                  0.43767800   -0.68816900   -3.96258200
 C                  1.94167300   -2.14128200   -4.05844400
 H                  2.81214900   -2.63000600   -3.62895900
 H                  1.58916100   -2.53660600   -5.00812400
 C                  3.06701200   -0.81184300   -1.63436700
 H                  3.18485200   -1.89941300   -1.58262900
 H                  3.14347000   -0.43515800   -0.61557300
 C                  4.23044600   -0.19977300   -2.46442200
 H                  4.12625800    0.88969400   -2.47523100
 H                  4.13804000   -0.53121000   -3.50720900
 C                  5.57390200   -0.62069700   -1.93114400
 H                  5.73529600   -1.70103100   -1.92532600
 C                  6.57516400    0.14956600   -1.47227200
 C                  6.54789500    1.65689000   -1.39973600
 H                  7.35091300    2.08828800   -2.01467400
 H                  5.60249400    2.09278300   -1.73239400
 H                  6.73240900    1.99711300   -0.37069400
 C                  7.86198100   -0.47178100   -0.98120000
 H                  8.72470500   -0.10307800   -1.55495700
 H                  8.05378000   -0.20594200    0.06866200
 H                  7.84551200   -1.56432700   -1.05687000
 Ir                -0.26637500   -0.11663900   -0.64545600
 P                 -1.86508200   -1.31807700    0.59561100
 P                  0.77061900    0.21716100    1.38172300
 C                 -1.58986400   -3.13317900    0.89922900
 C                 -2.35295500   -3.80528200    1.87210400
 C                 -2.16818700   -5.16805200    2.10506600
 C                 -1.22820400   -5.88718900    1.35986600
 C                 -0.47726800   -5.23440400    0.38210200
 C                 -0.65602400   -3.86544200    0.15582800
 C                 -3.65270600   -1.33881900    0.13977500
 C                 -4.59842200   -0.52898500    0.78489800
 C                 -5.95023500   -0.60128500    0.43545800
 C                 -6.37265700   -1.47608200   -0.56639700
 C                 -5.43613100   -2.28288300   -1.21861800
 C                 -4.08788500   -2.21603600   -0.86836600
 C                 -1.79714400   -0.58752200    2.29948200
 C                 -0.33240600   -0.49714400    2.73132600
 C                  1.18129400    1.92673900    1.96694100
 C                  1.47262400    2.16579400    3.32300300
 C                  1.84211600    3.43793000    3.76027700
 C                  1.94521200    4.49194800    2.84802500
 C                  1.66873800    4.26510000    1.49957800
 C                  1.28313900    2.99329000    1.06289600
 C                  2.35950500   -0.68603000    1.73433700
 C                  2.35778100   -2.09171900    1.69445300
 C                  3.52261000   -2.81439800    1.95124900
 C                  4.71605900   -2.14604600    2.23921700
 C                  4.73365200   -0.75150900    2.26653900
 C                  3.56485300   -0.02562800    2.01716900
 H                 -0.23752700    0.10385000    3.63986300
 H                  0.05671200   -1.49348900    2.96237300
 H                 -2.23293800    0.41181600    2.22762900
 H                 -2.37590300   -1.17420800    3.02013100
 H                  1.03454100    2.84222300    0.02022500
 H                  1.74621700    5.07707300    0.78131800
 H                  2.23977300    5.48131400    3.18788300
 H                  2.05697900    3.60272900    4.81279100
 H                  1.43465400    1.35719200    4.04672400
 H                  1.44626100   -2.63075500    1.45427000
 H                  3.49741500   -3.90064800    1.92236400
 H                  5.62447000   -2.70891000    2.43674200
 H                  5.65695100   -0.22037900    2.48283200
 H                  3.60432800    1.05767700    2.04148700
 H                  0.25005300   -5.78568700   -0.20829500
 H                 -1.08739100   -6.94980700    1.53976700
 H                 -2.76191500   -5.66951500    2.86501400
 H                 -3.10483400   -3.27005000    2.44604600
 H                 -0.06546100   -3.35681400   -0.60111700
 H                 -4.29230000    0.16382300    1.55931800
 H                 -3.37393600   -2.85495100   -1.37794400
 H                 -5.75430700   -2.96708600   -2.00083800
 H                 -7.42399100   -1.53122100   -0.83674400
 H                 -6.67093300    0.02812100    0.95128500
 H                  0.66652000   -1.49822000   -1.14810400
 Cl                -1.75053400   -0.36469400   -2.67138200
 B                 -1.37372800    1.69632100   -0.44372200
 O                 -1.17804500    2.80102800   -1.26655500
 O                 -2.43660300    1.94203000    0.42508100
 C                 -2.31167300    3.70212100   -1.14670600
 C                 -2.92023200    3.30525100    0.25210300
 C                 -1.80438700    5.14037600   -1.24664900
 C                 -3.24451400    3.40265700   -2.32830300
 C                 -2.37656400    4.13078900    1.42517900
 C                 -4.44836400    3.29488700    0.30842800
 H                 -1.36651100    5.30742500   -2.23730900
 H                 -2.62509300    5.85615200   -1.11873000
 H                 -1.03734500    5.35658800   -0.49839400
 H                 -4.11108600    4.07321100   -2.34440600
 H                 -2.68921700    3.54245400   -3.26217300
 H                 -3.59905000    2.36811500   -2.30498700
 H                 -2.74806100    5.16140900    1.39816100
 H                 -2.70938400    3.67717800    2.36568500
 H                 -1.28368200    4.15579500    1.43291600
 H                 -4.78072800    2.99529000    1.30900800
 H                 -4.85058700    4.29588700    0.11198700
 H                 -4.88099000    2.59912700   -0.41405100
 
102
TS2C-5  SCF Done:  E(RM06) =   -3054.57897711  
 C                 -1.71824600    0.24248500    2.15704100
 C                 -1.27820200    1.51569300    1.59240200
 H                 -1.95480100    1.97908500    0.87893100
 H                 -0.82393000    2.21677300    2.28724800
 C                 -1.42344700    0.02762700    3.61700800
 H                 -0.59185700    0.61190600    3.99800100
 C                 -2.07956000   -0.79099500    4.44595000
 H                 -2.91001500   -1.41993000    4.13570000
 H                 -1.79533600   -0.85551000    5.49379100
 C                 -3.06254300   -0.30528800    1.65325200
 H                 -3.17287500   -1.35872900    1.93639400
 H                 -3.07549500   -0.26744400    0.56145700
 C                 -4.27462800    0.50095300    2.18071100
 H                 -4.20417300    1.53093200    1.81887700
 H                 -4.21916900    0.55121000    3.27646800
 C                 -5.57998400   -0.13766100    1.78469500
 H                 -5.71088800   -1.15659300    2.15691700
 C                 -6.58023800    0.37646900    1.04881100
 C                 -6.59300000    1.76157700    0.44985500
 H                 -7.41679800    2.35684800    0.86998000
 H                 -5.66391900    2.31412900    0.60989500
 H                 -6.77014900    1.71063300   -0.63336400
 C                 -7.82563600   -0.43180400    0.76752300
 H                 -8.72327500    0.07873200    1.14594200
 H                 -7.97751400   -0.55991600   -0.31416300
 H                 -7.78324700   -1.42624500    1.22476300
 Ir                 0.28352600    0.16050400    0.65368900
 P                 -0.69961400   -0.40936400   -1.32851000
 P                  1.65799500    1.54624900   -0.60898900
 C                 -2.18121600    0.55627300   -1.91320000
 C                 -2.18695000    1.95734300   -1.78276700
 C                 -3.24453300    2.71825000   -2.28400500
 C                 -4.32474400    2.09350800   -2.91214200
 C                 -4.33959000    0.70307000   -3.03270100
 C                 -3.27769900   -0.05952700   -2.53876600
 C                 -1.20118100   -2.15492200   -1.64291800
 C                 -1.75807400   -2.92333700   -0.60987100
 C                 -2.20617800   -4.22389400   -0.85188000
 C                 -2.08676500   -4.78208700   -2.12641900
 C                 -1.52017800   -4.03158200   -3.15935400
 C                 -1.08681400   -2.72519100   -2.92258900
 C                  0.55760900   -0.04229700   -2.65520700
 C                  1.18743400    1.33066500   -2.40627600
 C                  3.49359000    1.31441400   -0.56774300
 C                  4.16910300    0.61448300   -1.57860100
 C                  5.56172500    0.50072500   -1.55574200
 C                  6.29659600    1.06696800   -0.51305400
 C                  5.63128600    1.75122400    0.50749500
 C                  4.24198100    1.87809500    0.47961300
 C                  1.54817300    3.38070900   -0.36552100
 C                  1.85102900    4.26487400   -1.41586700
 C                  1.78105600    5.64557600   -1.22217300
 C                  1.42212800    6.16232000    0.02570800
 C                  1.13562800    5.29166000    1.07891100
 C                  1.19394400    3.90887600    0.88451500
 H                  2.05091600    1.48868800   -3.05844100
 H                  0.46627100    2.11981900   -2.63779300
 H                  1.30619300   -0.83810700   -2.59393400
 H                  0.09120800   -0.06783100   -3.64542500
 H                  3.74163700    2.42200700    1.27284600
 H                  6.19340200    2.19500200    1.32501900
 H                  7.37960500    0.97708200   -0.49552100
 H                  6.06895100   -0.03450100   -2.35440600
 H                  3.62021800    0.14900700   -2.39002800
 H                  2.14804000    3.88350600   -2.38871000
 H                  2.01123400    6.31656200   -2.04575200
 H                  1.37029900    7.23748300    0.17614700
 H                  0.86326800    5.68572700    2.05461100
 H                  0.97748000    3.23354300    1.70455800
 H                 -5.17753300    0.20471800   -3.51307100
 H                 -5.14886100    2.68586800   -3.30067000
 H                 -3.22438700    3.79957200   -2.17683700
 H                 -1.36911200    2.46155600   -1.27946500
 H                 -3.31109600   -1.13777100   -2.64772600
 H                 -1.83130600   -2.51266000    0.39110600
 H                 -0.66648400   -2.15618800   -3.74527600
 H                 -1.41806000   -4.45883800   -4.15339500
 H                 -2.42886500   -5.79655800   -2.31295800
 H                 -2.63866300   -4.80229300   -0.03995000
 H                 -0.87388200   -0.73148800    1.65078800
 Cl                 1.71287600    0.66912600    2.66648200
 B                  1.44242800   -1.61489000    0.49023000
 O                  1.52674700   -2.52474400    1.53764700
 O                  2.19688200   -2.06844900   -0.59094700
 C                  2.26031900   -3.70660700    1.12762300
 C                  2.98415200   -3.22855200   -0.19311500
 C                  3.19657300   -4.10593600    2.27065000
 C                  1.23399300   -4.82502000    0.90379600
 C                  4.42027100   -2.74333200    0.03862400
 C                  2.96594300   -4.23486100   -1.34467600
 H                  2.60146100   -4.37924200    3.14939300
 H                  3.80910500   -4.97343800    1.99743800
 H                  3.86037400   -3.28685600    2.55828600
 H                  1.71861700   -5.77461300    0.64963800
 H                  0.66262800   -4.97326200    1.82704600
 H                  0.52718900   -4.57209700    0.10949200
 H                  5.08129400   -3.56787100    0.32825300
 H                  4.80774900   -2.30794000   -0.88709200
 H                  4.46366900   -1.97231300    0.81356200
 H                  3.45534800   -3.79711500   -2.22250000
 H                  3.51204400   -5.14782400   -1.07938100
 H                  1.94749300   -4.51009200   -1.63074700
 
102
TS2D-1  SCF Done:  E(RM06) =   -3054.58477384  
 Ir                -0.49956400    0.19846400   -0.79812700
 P                 -0.06727100    1.61658000    0.96067500
 P                 -2.54528200   -0.22614000    0.30019200
 C                 -0.66191400    3.37743800    0.80997300
 C                 -1.54911700    3.78008300   -0.19828400
 C                 -2.03826500    5.08947900   -0.24067300
 C                 -1.65351800    6.01516800    0.72917300
 C                 -0.77917900    5.62391700    1.74706000
 C                 -0.28755000    4.31911600    1.78719500
 C                  1.62186800    1.87918200    1.64504000
 C                  2.51753900    2.71447800    0.95503500
 C                  3.79573900    2.95761100    1.46035100
 C                  4.19580400    2.37445500    2.66525700
 C                  3.31120100    1.54719600    3.35986600
 C                  2.03401400    1.29724900    2.85237900
 C                 -1.11534900    1.01675400    2.37626300
 C                 -2.54268800    0.81713200    1.85251500
 C                 -2.97523300   -1.93144300    0.86338100
 C                 -2.91958200   -2.31516900    2.21166500
 C                 -3.29370700   -3.60599900    2.59926200
 C                 -3.72213700   -4.52906400    1.64419900
 C                 -3.77005600   -4.15752100    0.29738400
 C                 -3.39966200   -2.87063600   -0.09132900
 C                 -4.12469700    0.28589000   -0.51744100
 C                 -4.14785400    0.75802300   -1.83534500
 C                 -5.35102300    1.16448400   -2.42053400
 C                 -6.54046900    1.10756300   -1.69303800
 C                 -6.52761900    0.63351000   -0.37755100
 C                 -5.32983100    0.21872300    0.20456600
 H                 -3.19399400    0.39141800    2.62106000
 H                 -2.97479700    1.78256100    1.56799600
 H                 -0.69362900    0.07322100    2.73535800
 H                 -1.09644100    1.74242200    3.19660900
 H                 -3.43311700   -2.59535300   -1.14030500
 H                 -4.09902100   -4.87056500   -0.45399800
 H                 -4.01715900   -5.53067300    1.94589500
 H                 -3.25340000   -3.88330100    3.64954700
 H                 -2.59109600   -1.61729000    2.97527400
 H                 -3.22452100    0.79044300   -2.40388600
 H                 -5.35488400    1.52191200   -3.44698500
 H                 -7.47489100    1.42569500   -2.14801500
 H                 -7.45055200    0.58315900    0.19428500
 H                 -5.33780400   -0.16034000    1.22300300
 H                 -0.47581300    6.33519600    2.51075200
 H                 -2.03211000    7.03329700    0.69550000
 H                 -2.72088500    5.38018900   -1.03482300
 H                 -1.86442900    3.06740800   -0.95254100
 H                  0.39348800    4.03844700    2.58458700
 H                  2.21257900    3.20099400    0.03259200
 H                  1.36394100    0.65280500    3.40928500
 H                  3.61150700    1.09578100    4.30181200
 H                  5.18799000    2.56957800    3.06327300
 H                  4.47240300    3.61225300    0.91804400
 H                 -1.24599900    1.37641800   -1.77376000
 C                  2.10281300   -0.25769500   -2.76554500
 C                  1.76599200   -0.58267200   -4.02476900
 H                  2.35354900   -1.30414800   -4.58952000
 H                  0.90152400   -0.16769900   -4.53195200
 C                  1.38795000    0.73430700   -1.91818400
 H                  2.03989000    1.16678600   -1.16470000
 C                  0.34147700    1.59444000   -2.39461500
 H                 -0.04787200    1.43288400   -3.39624300
 H                  0.34712100    2.63679400   -2.08777700
 C                  3.36888300   -0.83694400   -2.15351600
 H                  3.55222400   -1.83366100   -2.57336700
 H                  3.23723400   -0.95999900   -1.07238500
 C                  4.62499700    0.03427300   -2.41347400
 H                  4.48953900    1.02357400   -1.96319300
 H                  4.69906700    0.19371700   -3.50026900
 C                  5.88513900   -0.63058800   -1.92481000
 H                  6.03006300   -1.64215000   -2.31215000
 C                  6.83130300   -0.15448900   -1.09767700
 C                  6.82113600    1.21727800   -0.46917600
 H                  7.71237900    1.78658700   -0.77099100
 H                  5.94084900    1.80773700   -0.73372600
 H                  6.85963100    1.14139300    0.62675900
 C                  8.03236300   -0.99575200   -0.73232300
 H                  8.96875100   -0.49960800   -1.02688400
 H                  8.09320200   -1.14742400    0.35530800
 H                  8.00522900   -1.98058200   -1.21102400
 Cl                -1.24286400   -1.32669200   -2.64119700
 B                  0.44323300   -1.44446300    0.21472100
 O                  1.50521100   -1.34484800    1.11492200
 O                  0.10927100   -2.77603700    0.02933100
 C                  1.79388800   -2.65385700    1.68120100
 C                  1.10213600   -3.62982500    0.65401100
 C                  3.31023900   -2.80526200    1.80554300
 C                  1.16344800   -2.69097900    3.08065400
 C                  2.03706300   -4.12548800   -0.45784900
 C                  0.38969400   -4.83063500    1.27814800
 H                  3.69977600   -2.05169300    2.49924500
 H                  3.57500900   -3.79363000    2.19989300
 H                  3.81587900   -2.66856100    0.84644400
 H                  1.37331700   -3.63557600    3.59472700
 H                  1.58205200   -1.87923400    3.68553100
 H                  0.07770300   -2.55942600    3.03560400
 H                  2.79022300   -4.82289700   -0.07362500
 H                  1.44140100   -4.64948800   -1.21303200
 H                  2.54964900   -3.29722300   -0.95359300
 H                 -0.09788800   -5.41533700    0.49024800
 H                  1.10341300   -5.48674900    1.79081400
 H                 -0.38029200   -4.52763400    1.99089300
 
102
TS2D-2  SCF Done:  E(RM06) =   -3054.58256005  
 Ir                 0.49540900    0.20789700    0.81067800
 P                  0.30671500    1.70944400   -0.92323500
 P                  2.46806200   -0.50444400   -0.27788800
 C                  1.16377600    3.35326400   -0.73689400
 C                  2.12964300    3.57734400    0.25483300
 C                  2.81803600    4.79256100    0.32140000
 C                  2.55652500    5.80019900   -0.60715900
 C                  1.60532700    5.58529400   -1.60838100
 C                  0.91579000    4.37430000   -1.67341800
 C                 -1.32532700    2.23140000   -1.59863400
 C                 -2.09201600    3.17369400   -0.89026100
 C                 -3.33744700    3.58303300   -1.36953300
 C                 -3.82938200    3.06748300   -2.57114900
 C                 -3.06847600    2.14298700   -3.28935800
 C                 -1.82757100    1.72264600   -2.80500300
 C                  1.26082100    0.97593200   -2.34273800
 C                  2.63632500    0.54695200   -1.81588100
 C                  2.67044700   -2.24496500   -0.86067900
 C                  2.59082800   -2.59578200   -2.21636300
 C                  2.80744800   -3.91669900   -2.62213900
 C                  3.10080100   -4.90166100   -1.67796100
 C                  3.16863900   -4.56215600   -0.32342800
 C                  2.95488500   -3.24569400    0.08369800
 C                  4.09293500   -0.23121400    0.56710000
 C                  4.16929200    0.19740000    1.89787300
 C                  5.41162300    0.42169300    2.49939600
 C                  6.58863200    0.22359100    1.77649200
 C                  6.52245400   -0.21047300    0.44902300
 C                  5.28445500   -0.44368000   -0.14969800
 H                  3.21512800    0.03346900   -2.58856800
 H                  3.21424900    1.42837100   -1.51910200
 H                  0.69845600    0.11659900   -2.71993200
 H                  1.36146900    1.71031100   -3.14934400
 H                  3.00304000   -2.99427800    1.13808800
 H                  3.39104200   -5.32355300    0.41948200
 H                  3.27478300   -5.92688400   -1.99399500
 H                  2.75162900   -4.16935300   -3.67791600
 H                  2.36451300   -1.84917400   -2.97075200
 H                  3.25505100    0.34053500    2.46410400
 H                  5.45483600    0.74843000    3.53510900
 H                  7.55366500    0.40068900    2.24415100
 H                  7.43463600   -0.37158900   -0.11960100
 H                  5.25132600   -0.79525000   -1.17746700
 H                  1.39668700    6.36148200   -2.33993000
 H                  3.09008000    6.74548800   -0.55444400
 H                  3.55895000    4.94582500    1.10159900
 H                  2.35024800    2.79796400    0.97625700
 H                  0.17910800    4.22950600   -2.45751300
 H                 -1.71163300    3.60895700    0.02939700
 H                 -1.25822300    0.99793300   -3.37477600
 H                 -3.43953200    1.74437400   -4.22990000
 H                 -4.79625100    3.38962900   -2.94839400
 H                 -3.91597900    4.31182900   -0.80828800
 H                  1.45136000    1.20496500    1.78830700
 C                 -2.24534700    0.36855900    2.83227500
 C                 -1.91300700   -0.33081000    3.92979300
 H                 -2.68500600   -0.72881800    4.58585400
 H                 -0.88449200   -0.54729400    4.19299200
 C                 -1.29239500    1.07092400    1.91778700
 H                 -1.82701200    1.63559700    1.16155200
 C                 -0.09868300    1.70902200    2.40286000
 H                  0.22852900    1.47392000    3.41285900
 H                  0.10780300    2.73134600    2.09727400
 C                 -3.71166500    0.63893300    2.52522000
 H                 -3.84823200    1.71634800    2.34816600
 H                 -4.31994700    0.38693200    3.40206800
 C                 -4.26787200   -0.13312600    1.30450900
 H                 -4.25087500   -1.20172500    1.53953700
 H                 -3.59042700    0.00808800    0.45262400
 C                 -5.65078300    0.32418100    0.91973600
 H                 -5.68383900    1.30778900    0.44546000
 C                 -6.82329900   -0.30571700    1.10892600
 C                 -6.98052800   -1.65776400    1.76216600
 H                 -7.46354400   -2.36848300    1.07602700
 H                 -6.03350100   -2.09551000    2.08782100
 H                 -7.63656100   -1.58605000    2.64159700
 C                 -8.12242600    0.32411400    0.66316300
 H                 -8.64588400   -0.31705900   -0.06120900
 H                 -8.81053400    0.45538800    1.51104900
 H                 -7.96593900    1.30336900    0.19777200
 Cl                 0.98700200   -1.47400500    2.60911900
 B                 -0.64497600   -1.26961100   -0.26597900
 O                 -1.60715900   -1.02558200   -1.24792000
 O                 -0.52096500   -2.63409600   -0.06232700
 C                 -2.04256800   -2.28393700   -1.83662900
 C                 -1.57200500   -3.34298700   -0.76648500
 C                 -3.55229400   -2.21978000   -2.06859200
 C                 -1.32905000   -2.41933800   -3.18896700
 C                 -2.64480000   -3.69984100    0.27096900
 C                 -0.98921400   -4.63292100   -1.34574600
 H                 -3.78222800   -1.42226900   -2.78414700
 H                 -3.92300800   -3.16299900   -2.48741400
 H                 -4.10115000   -2.01038300   -1.14782200
 H                 -1.64222600   -3.32300700   -3.72372200
 H                 -1.57886300   -1.55553600   -3.81510800
 H                 -0.24204700   -2.45267600   -3.06795400
 H                 -3.46313500   -4.27940900   -0.17126700
 H                 -2.18631900   -4.30527700    1.06039500
 H                 -3.06259300   -2.80483900    0.73852900
 H                 -0.64812800   -5.27821200   -0.52873000
 H                 -1.74781400   -5.18433700   -1.91427200
 H                 -0.13413000   -4.44239500   -1.99777300
 
102
TS2D-3  SCF Done:  E(RM06) =   -3054.58272992  
 Ir                 0.11766700    0.31521400    0.11739100
 P                 -0.89131000   -0.94185800    1.76046300
 P                 -2.03315400    1.20109300   -0.24822200
 C                 -1.02539200   -0.18260800    3.45624300
 C                 -0.77813900    1.17916500    3.67908100
 C                 -0.95946700    1.74110600    4.94659900
 C                 -1.39727000    0.95032800    6.00912700
 C                 -1.65833700   -0.40659400    5.79782700
 C                 -1.47410300   -0.96851300    4.53442200
 C                 -0.33389800   -2.64510000    2.18568200
 C                  0.84114000   -2.81071600    2.94036900
 C                  1.29237500   -4.08598200    3.28412200
 C                  0.56795200   -5.21431600    2.89264600
 C                 -0.60831800   -5.05932800    2.15650900
 C                 -1.05424300   -3.78461400    1.79899700
 C                 -2.68157800   -1.07084400    1.27732900
 C                 -3.18417900    0.34138600    0.95113800
 C                 -2.83843900    1.02838700   -1.90044500
 C                 -3.83942600    0.07710500   -2.14865200
 C                 -4.44667100   -0.00397500   -3.40589500
 C                 -4.05698900    0.85981400   -4.43068500
 C                 -3.05323600    1.80365300   -4.19438900
 C                 -2.44825900    1.88902400   -2.94059600
 C                 -2.33787000    2.98985800    0.11253500
 C                 -1.28591600    3.86339200    0.41354700
 C                 -1.54286900    5.20665700    0.70502100
 C                 -2.85289800    5.68748500    0.70356400
 C                 -3.90947600    4.82328800    0.39974300
 C                 -3.65406500    3.48541800    0.09899400
 H                 -4.21021600    0.32133100    0.57294300
 H                 -3.19138300    0.95505200    1.85828400
 H                 -2.73691700   -1.71991500    0.39883200
 H                 -3.26644600   -1.51836300    2.08811200
 H                 -1.66698300    2.62208700   -2.77042500
 H                 -2.74104800    2.47826200   -4.98717500
 H                 -4.53197500    0.79948100   -5.40633000
 H                 -5.22754200   -0.74035500   -3.57768100
 H                 -4.15999100   -0.60716000   -1.36965700
 H                 -0.26722600    3.49001200    0.40646400
 H                 -0.71579200    5.87483100    0.93055800
 H                 -3.05200900    6.73107300    0.93296000
 H                 -4.93209300    5.19140200    0.39325900
 H                 -4.48408300    2.82906000   -0.14884400
 H                 -2.00346200   -1.03082100    6.61789000
 H                 -1.53641400    1.38593600    6.99503900
 H                 -0.75702200    2.79816000    5.09787400
 H                 -0.44544900    1.80355100    2.85696300
 H                 -1.67865300   -2.02536400    4.39254700
 H                  1.39979800   -1.94358400    3.28185300
 H                 -1.96485800   -3.68882500    1.21953200
 H                 -1.18327700   -5.93168700    1.85696500
 H                  0.91470700   -6.20746300    3.16542400
 H                  2.20437900   -4.19468800    3.86481500
 H                  0.54573200    1.62095000    1.13239600
 C                  3.25219100   -0.63869400   -0.42627100
 C                  3.53170300   -1.87852600   -0.87054100
 H                  4.33434900   -2.06002600   -1.58188500
 H                  2.97329000   -2.74888700   -0.53182100
 C                  2.19083400   -0.45606700    0.60406700
 H                  2.00447700   -1.37371600    1.15115800
 C                  1.99910700    0.75601900    1.35021300
 H                  2.54771900    1.64533800    1.05414300
 H                  1.82085000    0.68547700    2.41977800
 C                  4.12194900    0.52953600   -0.85242400
 H                  3.51767400    1.43465100   -0.95776800
 H                  4.54786100    0.32105400   -1.84104100
 C                  5.29001500    0.79323700    0.13578000
 H                  5.92236700   -0.09939500    0.18252100
 H                  4.87372200    0.92985100    1.14525900
 C                  6.08097100    2.01895200   -0.23660100
 H                  5.50381600    2.94639600   -0.21638800
 C                  7.37108500    2.11083900   -0.60218300
 C                  8.32897300    0.94833000   -0.70147100
 H                  9.18953500    1.09699200   -0.03317800
 H                  7.87381200   -0.01358700   -0.45220600
 H                  8.73941100    0.87275200   -1.71869700
 C                  7.98045200    3.44843700   -0.95308900
 H                  8.83326700    3.68038300   -0.29829500
 H                  8.37260000    3.44753800   -1.98060800
 H                  7.25541400    4.26511100   -0.86808900
 Cl                 0.99272000    1.83618400   -1.68201500
 B                 -0.21665900   -1.23198100   -1.33369600
 O                 -0.51724400   -2.56426400   -1.05058100
 O                 -0.10807300   -1.05554400   -2.70202100
 C                 -0.73831100   -3.30365800   -2.28344600
 C                 -0.13913100   -2.33605300   -3.38157900
 C                 -0.03794700   -4.65837300   -2.16328700
 C                 -2.25072900   -3.52804900   -2.41354800
 C                  1.30419900   -2.66818100   -3.78439700
 C                 -0.98785100   -2.18749000   -4.64655700
 H                 -0.48404400   -5.23281800   -1.34387600
 H                 -0.15175300   -5.24261000   -3.08405200
 H                  1.02864900   -4.54827000   -1.95259500
 H                 -2.49649500   -4.11625500   -3.30473000
 H                 -2.61011500   -4.08056600   -1.53796200
 H                 -2.79477500   -2.58075600   -2.46666700
 H                  1.36433500   -3.61199500   -4.33836400
 H                  1.68389700   -1.86947500   -4.43094800
 H                  1.96361100   -2.72872000   -2.91373400
 H                 -0.50978000   -1.47027700   -5.32297400
 H                 -1.07503400   -3.14274400   -5.17803100
 H                 -1.99190400   -1.81755500   -4.42569000
 
102
TS2D-4  SCF Done:  E(RM06) =   -3054.58102026  
 Ir                 0.01918600    0.04871400   -0.22967600
 P                 -0.99194100   -1.17998100    1.50535600
 P                 -1.08679900    1.85082600    0.67527600
 C                 -0.18288100   -1.28519000    3.17185700
 C                  1.19704500   -1.07583900    3.28927700
 C                  1.82993600   -1.19572000    4.53097200
 C                  1.08831500   -1.51622600    5.66871200
 C                 -0.28935400   -1.73151900    5.56036500
 C                 -0.91978600   -1.62594800    4.32024600
 C                 -1.48809800   -2.94069300    1.28105000
 C                 -0.48217100   -3.91462200    1.16886000
 C                 -0.81299000   -5.26630400    1.06956500
 C                 -2.15209900   -5.66539100    1.08538500
 C                 -3.15823600   -4.70420400    1.19901100
 C                 -2.82999200   -3.34858800    1.29302500
 C                 -2.57139300   -0.25964100    1.83200900
 C                 -2.27922600    1.23641700    1.98468300
 C                 -2.06374100    2.96772200   -0.42285000
 C                 -3.04903200    3.81954900    0.10828700
 C                 -3.71319200    4.73261900   -0.71090100
 C                 -3.38860400    4.82407000   -2.06762900
 C                 -2.40370000    3.99182800   -2.60093300
 C                 -1.74956900    3.06304200   -1.78564100
 C                 -0.04092000    3.08075800    1.59540800
 C                  0.26073500    4.33872000    1.04952300
 C                  1.08744300    5.23360600    1.73483100
 C                  1.62389900    4.88731100    2.97537600
 C                  1.33860500    3.63419100    3.52433400
 C                  0.52041900    2.73596900    2.83824500
 H                 -3.20815800    1.81033600    1.93087300
 H                 -1.83320100    1.44046500    2.96198000
 H                 -3.20246600   -0.43759500    0.95786400
 H                 -3.09065300   -0.63448100    2.71978200
 H                 -1.00714600    2.39892400   -2.21376200
 H                 -2.14548100    4.05679000   -3.65442900
 H                 -3.90050900    5.54165300   -2.70328700
 H                 -4.47692800    5.37892300   -0.28664100
 H                 -3.29267000    3.79148900    1.16639800
 H                 -0.15188100    4.63265900    0.09020200
 H                  1.30628500    6.20335400    1.29569300
 H                  2.26276500    5.58543500    3.50956600
 H                  1.75702600    3.35037300    4.48631700
 H                  0.33901700    1.75780300    3.27305300
 H                 -0.87239100   -1.98925800    6.44081700
 H                  1.57897400   -1.60499000    6.63449100
 H                  2.90286300   -1.03848800    4.60257800
 H                  1.78100000   -0.82427300    2.41015900
 H                 -1.98571800   -1.82476100    4.25132400
 H                  0.56071000   -3.61629500    1.15607600
 H                 -3.62876000   -2.62035100    1.37874000
 H                 -4.20258100   -5.00544400    1.21658100
 H                 -2.40900100   -6.71895300    1.01196900
 H                 -0.02278800   -6.00715500    0.98075100
 H                  0.67969700    0.92681300   -1.53391600
 C                  3.53687400    0.10107700    0.47677900
 C                  4.12955300    0.03602600    1.69276500
 H                  5.03277800   -0.54845400    1.85315800
 H                  3.74296500    0.58144100    2.55121700
 C                  2.34123800    0.92910700    0.27128000
 H                  2.10768900    1.58201300    1.10608000
 C                  1.89968500    1.39017200   -1.01338800
 H                  2.44610800    1.04135100   -1.88932100
 H                  1.61550900    2.43935900   -1.08892100
 C                  4.20992300   -0.58628400   -0.70109300
 H                  3.46479200   -0.90114800   -1.43602100
 H                  4.70731600   -1.49925200   -0.35202200
 C                  5.27428600    0.31127500   -1.38819900
 H                  6.04851000    0.56583000   -0.65712100
 H                  4.80065900    1.26137600   -1.67786800
 C                  5.85614300   -0.33937400   -2.61496800
 H                  5.12814900   -0.53109000   -3.40680000
 C                  7.12325000   -0.72451000   -2.84421700
 C                  8.26816300   -0.55628500   -1.87475000
 H                  9.06633100    0.05587900   -2.31920800
 H                  7.97440500   -0.08903900   -0.93130900
 H                  8.72206900   -1.53006700   -1.64103300
 C                  7.50737400   -1.38037300   -4.15027500
 H                  8.28452700   -0.80224400   -4.67155900
 H                  7.93004900   -2.38157600   -3.98125600
 H                  6.65104200   -1.48362300   -4.82542300
 Cl                 1.02407000   -1.96909300   -1.30188000
 B                 -1.55522900   -0.39992400   -1.54223000
 O                 -2.72795300   -1.08443700   -1.23463100
 O                 -1.50179000   -0.13923900   -2.90609700
 C                 -3.32807300   -1.57549300   -2.46860100
 C                 -2.72961200   -0.59201600   -3.54380100
 C                 -2.86511100   -3.02768300   -2.64775900
 C                 -4.84772800   -1.53310700   -2.31628400
 C                 -2.36346200   -1.23845400   -4.88004200
 C                 -3.60486500    0.64154700   -3.79543700
 H                 -3.18780800   -3.61897700   -1.78513400
 H                 -3.29530200   -3.47729000   -3.54954800
 H                 -1.77447500   -3.09439300   -2.70768000
 H                 -5.34370300   -1.84706000   -3.24220000
 H                 -5.15605700   -2.22272800   -1.52236700
 H                 -5.20612900   -0.53420600   -2.05301500
 H                 -3.25157100   -1.64827400   -5.37557400
 H                 -1.92765900   -0.48396600   -5.54488200
 H                 -1.63189900   -2.04089200   -4.75687600
 H                 -3.05110500    1.35486200   -4.41490800
 H                 -4.52554300    0.37606200   -4.32716800
 H                 -3.87529300    1.14384300   -2.86238600
 
102
TSD-5  SCF Done:  E(RM06) =   -3054.60245759  
 C                 -1.09208400   -1.00953000   -2.04313000
 C                 -0.60911500    0.17629300   -2.69989600
 H                  0.23012500    0.06208300   -3.37938600
 H                 -1.32932400    0.93777200   -2.98857500
 C                 -2.53598300   -1.38109300   -1.98322800
 C                 -2.86119100   -2.66175400   -1.72205000
 H                 -2.09466400   -3.40737700   -1.52379000
 H                 -3.88694500   -3.01490200   -1.70710300
 Ir                 0.03058000    0.24031900   -0.49399800
 P                 -0.13766300   -1.00474000    1.53707400
 P                  1.41129100    1.70254500    0.73791200
 C                  0.56424400   -2.71568500    1.61463400
 C                 -0.14026700   -3.74593400    0.96894400
 C                  0.30832100   -5.06561200    1.03385500
 C                  1.46757300   -5.37831500    1.75043500
 C                  2.17450300   -4.36148200    2.39422400
 C                  1.72928200   -3.03790900    2.32331300
 C                 -1.75995300   -1.30293100    2.37490000
 C                 -1.77197400   -1.87534000    3.66042900
 C                 -2.97833100   -2.12023600    4.31506400
 C                 -4.18995400   -1.80657900    3.69077300
 C                 -4.18551500   -1.24535900    2.41386200
 C                 -2.97680300   -0.99282600    1.75620500
 C                  0.78872700   -0.02359700    2.83223400
 C                  1.96881400    0.75563300    2.23557100
 C                  0.73002300    3.29930800    1.38074600
 C                  0.56743500    3.56347900    2.74794100
 C                  0.08334300    4.80254400    3.18002400
 C                 -0.23966600    5.79308000    2.25314200
 C                 -0.08063800    5.53885100    0.88736400
 C                  0.39395300    4.30182200    0.45554500
 C                  2.96215000    2.31453400   -0.05633100
 C                  4.09779800    2.61486100    0.71402200
 C                  5.23967700    3.14979500    0.11470100
 C                  5.25731300    3.40895700   -1.25821300
 C                  4.12957400    3.12354900   -2.03064700
 C                  2.99209700    2.57270400   -1.43467200
 H                  2.42257600    1.40644900    2.98940100
 H                  2.73720100    0.06945600    1.86754200
 H                  0.04468200    0.66229600    3.25142600
 H                  1.12019100   -0.66977000    3.65066300
 H                  0.50468500    4.11732500   -0.60894400
 H                 -0.33206100    6.30307400    0.15667400
 H                 -0.61342700    6.75644200    2.58991800
 H                 -0.03660000    4.98840000    4.24424900
 H                  0.81476900    2.81481700    3.49304000
 H                  4.09787800    2.43797200    1.78529500
 H                  6.11303600    3.36996500    0.72304800
 H                  6.14441400    3.83192300   -1.72212100
 H                  4.13426800    3.32215500   -3.09918400
 H                  2.12622700    2.33716700   -2.04607700
 H                  3.07700800   -4.59376000    2.95373000
 H                  1.81363800   -6.40688600    1.80866200
 H                 -0.25310400   -5.84996200    0.53290600
 H                 -1.05492700   -3.51971900    0.42936300
 H                  2.30364000   -2.26523300    2.82289300
 H                 -0.83959300   -2.14160200    4.15108500
 H                 -2.97580100   -0.53278800    0.77634700
 H                 -5.12338100   -0.99592800    1.92450500
 H                 -5.13071400   -2.00012100    4.19982600
 H                 -2.97274100   -2.55921400    5.30943800
 H                  0.19910500    1.18352200   -1.86042300
 Cl                -2.04756500    1.81416900   -0.02120400
 B                  1.72876900   -0.79952600   -1.04763900
 O                  1.96448300   -1.18774900   -2.36393300
 O                  2.78518200   -1.20300100   -0.23679800
 C                  3.09635000   -2.09800900   -2.40705300
 C                  3.85063900   -1.76454700   -1.06300600
 C                  2.52363400   -3.52107400   -2.45676300
 C                  3.89003100   -1.82150600   -3.68370600
 C                  4.44570800   -2.97407900   -0.34386900
 C                  4.92937100   -0.68630000   -1.21459100
 H                  1.87587700   -3.61340200   -3.33551200
 H                  3.31597300   -4.27302000   -2.53943900
 H                  1.92366400   -3.74675400   -1.56967700
 H                  4.78209700   -2.45633400   -3.73669500
 H                  3.26786000   -2.04535700   -4.55758200
 H                  4.20305900   -0.77653600   -3.75193900
 H                  5.22094400   -3.44419600   -0.96039900
 H                  4.91471800   -2.65312200    0.59319400
 H                  3.69062000   -3.72426200   -0.10236400
 H                  5.27710600   -0.38476800   -0.22112700
 H                  5.79206900   -1.06451800   -1.77411600
 H                  4.54875200    0.20292200   -1.72269600
 H                 -0.45344000   -1.87887900   -2.16935400
 C                 -3.57819500   -0.33722500   -2.33954800
 H                 -3.36370900    0.02252300   -3.35795500
 H                 -3.43933400    0.53253700   -1.68737100
 C                 -5.05086900   -0.78764500   -2.28793200
 H                 -5.29848800   -1.12855000   -1.27749800
 H                 -5.18272500   -1.65648600   -2.95051700
 C                 -5.97967600    0.30916400   -2.74073600
 H                 -5.81229500    0.63940400   -3.76883900
 C                 -6.95467100    0.92742800   -2.05307400
 C                 -7.33652500    0.62217600   -0.62503800
 H                 -8.39163600    0.31870600   -0.56186100
 H                 -6.73263800   -0.16936900   -0.17396400
 H                 -7.23519100    1.51990800    0.00125200
 C                 -7.77525000    2.02344400   -2.69269100
 H                 -8.84552100    1.76965200   -2.69416600
 H                 -7.68258000    2.96460600   -2.13142100
 H                 -7.47042600    2.21455400   -3.72733600
 
102
TS2E-1  SCF Done:  E(RM06) =   -3054.55683253  
 C                  1.88233300   -0.23718800   -3.27846300
 C                  0.58495000   -0.70562600   -3.45832000
 H                  0.00274400   -0.36215700   -4.31270700
 H                  0.23614100   -1.62688900   -3.00361100
 C                  2.49637700   -0.36910800   -2.02261300
 C                  1.81374900   -1.01884600   -0.92359400
 H                  1.38812100   -1.98602100   -1.19607200
 H                  2.45025500   -1.10395000   -0.03992600
 C                  3.85227800    0.23741000   -1.79730900
 H                  3.87229200    0.72632200   -0.81703000
 H                  4.06761300    0.99895400   -2.55462200
 C                  4.96561600   -0.85129100   -1.84093800
 H                  4.94192000   -1.35069100   -2.81462100
 H                  4.72404500   -1.61638500   -1.08889200
 C                  6.32376800   -0.27496600   -1.54513300
 H                  6.40666900    0.19267000   -0.56157600
 C                  7.41712600   -0.26230400   -2.32675200
 C                  7.49967400   -0.84998800   -3.71445400
 H                  8.26569900   -1.63775300   -3.75555500
 H                  6.55781500   -1.28075700   -4.06357600
 H                  7.80832200   -0.08311900   -4.43906600
 C                  8.70293000    0.36510900   -1.84108200
 H                  9.52154100   -0.36922900   -1.82915000
 H                  9.02531100    1.17511400   -2.51129400
 H                  8.60280700    0.77876100   -0.83190900
 Ir                -0.09393400    0.12386800   -0.39715900
 P                  0.01959900    0.24970900    1.95471200
 P                 -2.14341700    1.20387500   -0.11732900
 C                  0.93473900    1.66645600    2.71393600
 C                  2.33364200    1.70180600    2.57960400
 C                  3.07664500    2.74236900    3.13457700
 C                  2.43475500    3.77179500    3.82999900
 C                  1.04717600    3.74801900    3.97008300
 C                  0.30099000    2.70127800    3.41788100
 C                  0.68948700   -1.14680900    2.97227200
 C                  1.21856600   -2.30620300    2.39080000
 C                  1.72200600   -3.33729400    3.19050200
 C                  1.69083700   -3.22734500    4.58141100
 C                  1.15990700   -2.07735900    5.17248600
 C                  0.67040800   -1.04296800    4.37463300
 C                 -1.73614900    0.38068900    2.56162600
 C                 -2.56551500    1.34657800    1.70889000
 C                 -3.60277800    0.41623800   -0.94021000
 C                 -4.90712900    0.54694400   -0.43566600
 C                 -5.99590500    0.01302100   -1.12836500
 C                 -5.80207000   -0.64288600   -2.34628600
 C                 -4.51156700   -0.76549400   -2.86571600
 C                 -3.41995200   -0.24576900   -2.16516500
 C                 -2.29573900    2.95460500   -0.70757100
 C                 -1.63519800    3.98414000   -0.01517000
 C                 -1.73107500    5.30723200   -0.44646900
 C                 -2.46895800    5.62407800   -1.58991500
 C                 -3.10919600    4.60708500   -2.29907500
 C                 -3.02474800    3.28267700   -1.86108900
 H                 -3.63213900    1.17221100    1.87346000
 H                 -2.36990200    2.38414700    1.99227400
 H                 -2.12164300   -0.63665800    2.45715500
 H                 -1.77471500    0.65598500    3.62108000
 H                 -2.41954400   -0.35514400   -2.56907600
 H                 -4.34996300   -1.26880600   -3.81544900
 H                 -6.65118100   -1.05184300   -2.88750900
 H                 -6.99672500    0.11854300   -0.71794600
 H                 -5.09286500    1.07772000    0.49253200
 H                 -1.02983700    3.75927500    0.85617400
 H                 -1.21709100    6.08931700    0.10626000
 H                 -2.53882400    6.65491500   -1.92738800
 H                 -3.68225100    4.83979700   -3.19296400
 H                 -3.53617300    2.50917200   -2.42364100
 H                  0.53858100    4.54029100    4.51340800
 H                  3.01403700    4.58457500    4.25999400
 H                  4.15765800    2.75087800    3.02245300
 H                  2.84732100    0.90802500    2.04453600
 H                 -0.77562600    2.70039000    3.55360500
 H                  1.24002300   -2.40986200    1.31300000
 H                  0.27936500   -0.14772700    4.85010900
 H                  1.13270800   -1.98136400    6.25479000
 H                  2.08032700   -4.02990700    5.20222200
 H                  2.13819500   -4.22568900    2.72258000
 H                 -0.23561400   -0.03004800   -2.10717400
 Cl                 1.18788300    2.35114800   -0.92678900
 B                 -1.01177400   -1.71725200   -0.29178500
 O                 -1.75842000   -2.23445000    0.76790400
 O                 -0.93748400   -2.66980500   -1.31083000
 C                 -2.31536400   -3.53101400    0.41688000
 C                 -1.46050000   -3.94366000   -0.84868900
 C                 -2.16967400   -4.45808100    1.62486900
 C                 -3.80546000   -3.32226600    0.11977000
 C                 -0.25181700   -4.83107000   -0.52105400
 C                 -2.25787700   -4.57772300   -1.98935600
 H                 -2.76984400   -4.07195000    2.45663700
 H                 -2.53222000   -5.46593200    1.39138200
 H                 -1.13419600   -4.52977900    1.96576100
 H                 -4.30715000   -4.27184700   -0.09754400
 H                 -4.28556700   -2.87999200    0.99962400
 H                 -3.96191100   -2.64600900   -0.72366700
 H                 -0.55733200   -5.83426600   -0.20406200
 H                  0.36774100   -4.93407200   -1.41882500
 H                  0.36872900   -4.39385100    0.26696100
 H                 -1.58929600   -4.78370700   -2.83300000
 H                 -2.70492000   -5.52861300   -1.67694700
 H                 -3.05474500   -3.91977900   -2.34510500
 H                  2.29984600    0.47230800   -3.98842800
 
102
TS2E-2  SCF Done:  E(RM06) =   -3054.55381859  
 Ir                 0.43672900    0.25875900   -0.68465400
 P                  2.51808500    0.43568600    0.28270800
 P                 -0.40665700    1.01605900    1.29713400
 C                  3.38508800    2.04707700   -0.04964600
 C                  4.55272000    2.36866700    0.66491900
 C                  5.21677500    3.57349800    0.43431000
 C                  4.73178200    4.46993600   -0.52319700
 C                  3.58100700    4.15356500   -1.24604500
 C                  2.90935200    2.94968500   -1.00949100
 C                  3.91280600   -0.74692000    0.02816500
 C                  4.40647900   -0.95667900   -1.27040800
 C                  5.49877700   -1.79891500   -1.48457300
 C                  6.11994800   -2.43622900   -0.40733500
 C                  5.63873000   -2.22899500    0.88684400
 C                  4.54071700   -1.39246700    1.10468000
 C                  2.23086300    0.47724200    2.11636200
 C                  1.05191300    1.40917400    2.40862300
 C                 -1.49639700   -0.06330800    2.33255600
 C                 -1.70204300    0.22092400    3.69492600
 C                 -2.56565700   -0.56001100    4.46382200
 C                 -3.25045200   -1.63031600    3.88169600
 C                 -3.05941700   -1.91798800    2.52976700
 C                 -2.18267600   -1.14438900    1.76234000
 C                 -1.32926800    2.62686000    1.28272800
 C                 -0.67309800    3.77850000    0.81306100
 C                 -1.32129500    5.01294400    0.80123500
 C                 -2.64421700    5.11795300    1.24235300
 C                 -3.30996400    3.97987300    1.69689700
 C                 -2.65692800    2.74277500    1.71981700
 H                  0.75975000    1.34685000    3.46051500
 H                  1.33313800    2.44899100    2.21170000
 H                  2.00329800   -0.54863400    2.42047700
 H                  3.12525100    0.81215800    2.65186000
 H                 -2.02319800   -1.39400900    0.72016700
 H                 -3.58720700   -2.74795800    2.06757800
 H                 -3.92798900   -2.23439100    4.47920400
 H                 -2.70796600   -0.32709800    5.51574600
 H                 -1.20507300    1.06523100    4.16284800
 H                  0.34629200    3.71296800    0.44478600
 H                 -0.79352100    5.89297300    0.44295300
 H                 -3.14996000    6.07981800    1.22961400
 H                 -4.33941500    4.04749600    2.03895200
 H                 -3.19213300    1.87331900    2.08451800
 H                  3.20078700    4.84140100   -1.99701300
 H                  5.25227800    5.40659000   -0.70541900
 H                  6.11595800    3.80936200    0.99767200
 H                  4.95604900    1.67367000    1.39653700
 H                  2.00865300    2.70890700   -1.56464400
 H                  3.92695400   -0.47184300   -2.11394400
 H                  4.18324800   -1.25302600    2.11891600
 H                  6.11512200   -2.71882100    1.73227100
 H                  6.97311000   -3.08830900   -0.57545100
 H                  5.86523600   -1.95347100   -2.49613600
 H                 -0.01920400    1.81965200   -1.40429600
 Cl                 1.41002900   -0.24067600   -2.94910500
 B                  0.55965900   -1.78650700   -0.13835600
 O                 -0.19801800   -2.72772500   -0.82626900
 O                  1.32858700   -2.41119000    0.83617100
 C                  0.28405000   -4.06207800   -0.50359100
 C                  1.03607100   -3.83942400    0.86695800
 C                 -0.91613200   -5.00617100   -0.43784100
 C                  1.21031600   -4.48628300   -1.65156900
 C                  0.17028700   -4.09804300    2.10539200
 C                  2.35368500   -4.60269000    1.00845700
 H                 -1.39224100   -5.06288500   -1.42314800
 H                 -0.60449800   -6.01922100   -0.15765800
 H                 -1.66636600   -4.66386800    0.27994900
 H                  1.58724200   -5.50578700   -1.51310100
 H                  0.64889600   -4.45488000   -2.59149400
 H                  2.06424800   -3.80904700   -1.75032300
 H                 -0.04665400   -5.16514600    2.22791700
 H                  0.71104200   -3.75891400    2.99610200
 H                 -0.77606600   -3.55357000    2.06230000
 H                  2.81963000   -4.35886700    1.96968500
 H                  2.17788700   -5.68486700    0.98812400
 H                  3.06358100   -4.35118100    0.21751700
 C                 -2.66170600    0.94656100   -1.70922000
 C                 -1.70943800   -0.08434100   -1.81100500
 H                 -2.02058900   -1.07435800   -1.48651400
 H                 -1.07296900   -0.09552000   -2.69188100
 C                 -2.38911900    2.26501500   -2.17112500
 H                 -3.05888700    3.05963600   -1.84764500
 C                 -1.19486500    2.59675100   -2.76221100
 H                 -0.59575300    1.87767700   -3.30873600
 H                 -0.93296100    3.64124400   -2.91985100
 C                 -3.99009000    0.68920900   -1.03787400
 H                 -4.33149400    1.58769000   -0.50950300
 H                 -3.89443800   -0.11419500   -0.29984400
 C                 -5.07774700    0.28199700   -2.07322300
 H                 -4.75479300   -0.62654900   -2.59118800
 H                 -5.13627300    1.07286700   -2.83529400
 C                 -6.42900400    0.11155100   -1.43224300
 H                 -6.82701000    1.02200700   -0.97834700
 C                 -7.18299600   -0.99768400   -1.34511000
 C                 -6.80582100   -2.34834800   -1.90318200
 H                 -7.54269100   -2.67806700   -2.64967300
 H                 -5.82040500   -2.36592600   -2.37550600
 H                 -6.81250500   -3.10840400   -1.10888400
 C                 -8.52683800   -0.96389700   -0.65523400
 H                 -9.33214700   -1.26123700   -1.34258400
 H                 -8.55926100   -1.67507900    0.18296600
 H                 -8.76403900    0.03186400   -0.26541900
 
102
TS2F-2  SCF Done:  E(RM06) =   -3054.54506267  
 C                 -3.46252600   -0.43254000   -1.03698500
 C                 -3.38250000   -0.85093200    0.27648500
 H                 -4.07423700   -0.46450900    1.02338300
 H                 -2.82744200   -1.73064200    0.57413400
 C                 -2.37405400   -0.72913000   -1.89249200
 H                 -2.35906300   -0.21994400   -2.85475700
 C                 -1.22385000   -1.45043600   -1.52691500
 H                 -1.34969600   -2.27642500   -0.83050500
 H                 -0.52712500   -1.65006100   -2.33664700
 C                 -4.55250400    0.52069700   -1.48677400
 H                 -4.18742900    1.14788000   -2.30939700
 H                 -4.81186500    1.20019800   -0.66441000
 C                 -5.84132800   -0.20953700   -1.94552000
 H                 -6.21687200   -0.82117800   -1.11773500
 H                 -5.56911900   -0.91061500   -2.74947600
 C                 -6.88934200    0.74362400   -2.45550600
 H                 -6.59177900    1.29972700   -3.34763800
 C                 -8.10603800    1.00716300   -1.94893300
 C                 -8.69360000    0.35316300   -0.72182600
 H                 -9.62848700   -0.16956600   -0.97076300
 H                 -8.02225700   -0.36839400   -0.24944900
 H                 -8.95640100    1.11092200    0.03021400
 C                 -9.01346200    2.02195800   -2.60487900
 H                 -9.96588800    1.56392800   -2.90955200
 H                 -9.27071100    2.83208100   -1.90695200
 H                 -8.55414400    2.47198000   -3.49158400
 Ir                 0.04326000    0.04249900   -0.13185000
 P                  1.33027300    1.32878000    1.28946400
 P                  0.80083300   -1.75817900    1.05824300
 C                  0.33746500    1.94426100    2.72639100
 C                 -0.86854700    2.61647400    2.46238000
 C                 -1.63678600    3.12953000    3.50777600
 C                 -1.22085300    2.96879700    4.83278500
 C                 -0.02791200    2.29783600    5.10585600
 C                  0.74989100    1.79158800    4.05980400
 C                  2.28637900    2.84671300    0.83742000
 C                  2.10282500    3.49265200   -0.39228200
 C                  2.81312000    4.65914700   -0.68988800
 C                  3.72048600    5.18707100    0.23062500
 C                  3.90719700    4.55065600    1.46043700
 C                  3.18958300    3.39312800    1.76542400
 C                  2.59922100    0.18509300    2.01137500
 C                  1.93732800   -1.13611400    2.41326000
 C                  1.75997100   -3.12381900    0.25533900
 C                  2.44256300   -4.06266400    1.05156800
 C                  3.12078100   -5.13247000    0.46824100
 C                  3.11604900   -5.29361200   -0.92045600
 C                  2.43453300   -4.37514100   -1.71882200
 C                  1.76512300   -3.29394800   -1.13511800
 C                 -0.48928000   -2.71311400    1.98938900
 C                 -1.15791800   -2.10597400    3.06686500
 C                 -2.15286300   -2.79106800    3.76346100
 C                 -2.51319600   -4.08816400    3.38445000
 C                 -1.87154500   -4.69261200    2.30390700
 C                 -0.86424200   -4.01170700    1.61187500
 H                  2.69394500   -1.89171800    2.64194600
 H                  1.33084800   -1.00172900    3.31350900
 H                  3.32546300    0.03107500    1.20772900
 H                  3.12807000    0.62792100    2.86080600
 H                  1.25967400   -2.57604500   -1.76822600
 H                  2.42204500   -4.49364800   -2.79900600
 H                  3.63847400   -6.13146900   -1.37436800
 H                  3.64562400   -5.84456700    1.09951300
 H                  2.43416700   -3.97749800    2.13426100
 H                 -0.91934700   -1.08729300    3.35671300
 H                 -2.65236600   -2.30741100    4.59876500
 H                 -3.29202000   -4.61882000    3.92567500
 H                 -2.14773700   -5.69734000    1.99490600
 H                 -0.37064100   -4.50435500    0.78100700
 H                  0.30363600    2.16713700    6.13280900
 H                 -1.82365600    3.36359800    5.64646900
 H                 -2.56400800    3.65162100    3.28616700
 H                 -1.20478700    2.73025800    1.43544100
 H                  1.67770200    1.28141400    4.29861400
 H                  1.39057600    3.09248600   -1.10432800
 H                  3.33276400    2.92648700    2.73582300
 H                  4.60681500    4.95684200    2.18641600
 H                  4.27460100    6.09207900   -0.00481300
 H                  2.65410700    5.15417000   -1.64454900
 H                 -1.56250200   -0.17146400    0.65033800
 Cl                -0.97053800    2.05325400   -1.24828700
 B                  1.67617500    0.09978100   -1.46689800
 O                  3.00775400    0.41751000   -1.22210200
 O                  1.49654600   -0.20109000   -2.81294100
 C                  3.79862900    0.24525100   -2.43404800
 C                  2.68956000    0.17452600   -3.55830300
 C                  4.76095900    1.42778300   -2.55200400
 C                  4.60734000   -1.04679800   -2.26798300
 C                  2.39218400    1.52707200   -4.21997800
 C                  2.93332800   -0.87657300   -4.64102000
 H                  5.46644700    1.41146600   -1.71365500
 H                  5.34189200    1.36743800   -3.47975000
 H                  4.23807500    2.38633100   -2.52943100
 H                  5.27301600   -1.21704000   -3.12156700
 H                  5.22719200   -0.96519100   -1.36806200
 H                  3.96187400   -1.92089000   -2.15111700
 H                  3.22770900    1.86592500   -4.84242800
 H                  1.51011800    1.42299800   -4.86097300
 H                  2.17464400    2.30109000   -3.47790700
 H                  2.09000700   -0.88367200   -5.34062900
 H                  3.84061600   -0.64847200   -5.21261500
 H                  3.03274800   -1.88112300   -4.22206500
 
102
TS2F-1  SCF Done:  E(RM06) =   -3054.54863914  
 C                 -3.17990000   -0.10100500   -1.69184400
 C                 -2.89379200   -1.18549100   -0.85735400
 H                 -3.59739200   -1.45896500   -0.07071500
 H                 -2.18975600   -1.96342700   -1.13159600
 C                 -2.09364500    0.43849200   -2.39357000
 H                 -2.24889900    1.40413500   -2.87172700
 C                 -0.75990500   -0.09043700   -2.36323100
 H                 -0.70167300   -1.17264700   -2.48450200
 H                 -0.08452000    0.43237200   -3.04258300
 C                 -4.49872000    0.63524100   -1.58022700
 H                 -4.38370600    1.66458200   -1.94167900
 H                 -4.79292800    0.70467600   -0.52383100
 C                 -5.64298400   -0.05393300   -2.36705200
 H                 -5.75258400   -1.08305200   -2.00702900
 H                 -5.33399400   -0.12787900   -3.42133300
 C                 -6.94080600    0.70433600   -2.28389100
 H                 -6.89573000    1.71575100   -2.69456100
 C                 -8.11564000    0.30717000   -1.76567500
 C                 -8.37767400   -1.04460600   -1.14698800
 H                 -9.17925300   -1.56931300   -1.68678800
 H                 -7.50023800   -1.69623400   -1.13526500
 H                 -8.72739500   -0.93300300   -0.11062000
 C                 -9.31300300    1.22887600   -1.76975600
 H                -10.15488600    0.78243200   -2.31900100
 H                 -9.67476900    1.41200500   -0.74745500
 H                 -9.08440700    2.19734400   -2.22745700
 Ir                 0.02852500    0.13358000   -0.21638700
 P                  2.18953900    0.99430900   -0.58051200
 P                  0.65444300    0.19643100    2.02779900
 C                  2.39621000    2.82724400   -0.71029000
 C                  1.82154400    3.48367200   -1.81264000
 C                  1.95874900    4.86158500   -1.97166300
 C                  2.66407300    5.61180100   -1.02553600
 C                  3.23406100    4.97274200    0.07561800
 C                  3.10344700    3.58863200    0.23267900
 C                  3.20303000    0.44684600   -2.03279600
 C                  2.72657700   -0.48061400   -2.96826200
 C                  3.52183000   -0.87418900   -4.04919800
 C                  4.80774100   -0.35402500   -4.20202000
 C                  5.29531200    0.56868200   -3.27227400
 C                  4.49728900    0.97102600   -2.20100900
 C                  3.23112900    0.45456700    0.86506000
 C                  2.48437300    0.60512800    2.19474200
 C                  0.35870700   -1.34589100    3.00534300
 C                  1.13469600   -1.67856200    4.12809700
 C                  0.82954800   -2.80422800    4.89596300
 C                 -0.26676700   -3.60486400    4.56640900
 C                 -1.05536300   -3.27437700    3.46240600
 C                 -0.74161400   -2.15683000    2.68433200
 C                 -0.14375400    1.47240200    3.10907700
 C                  0.18948900    2.82807600    2.94445800
 C                 -0.39881300    3.80806600    3.74372000
 C                 -1.34773100    3.45514000    4.70667700
 C                 -1.70388300    2.11502200    4.86299800
 C                 -1.10652600    1.13036900    4.07124900
 H                  2.94767300   -0.02862000    2.95564800
 H                  2.54230000    1.63327800    2.56180600
 H                  3.42985000   -0.60096200    0.66437000
 H                  4.18911400    0.98481500    0.88868100
 H                 -1.35318100   -1.91105700    1.82300000
 H                 -1.91491800   -3.88628400    3.20152500
 H                 -0.50671500   -4.47681000    5.16914000
 H                  1.44567800   -3.04904600    5.75715800
 H                  1.97335400   -1.05786600    4.42730200
 H                  0.90158400    3.12921900    2.18377600
 H                 -0.12328700    4.85005600    3.60363400
 H                 -1.80883200    4.22012600    5.32600900
 H                 -2.44405900    1.82834500    5.60555700
 H                 -1.39350800    0.09439900    4.21581600
 H                  3.78724200    5.54620500    0.81501100
 H                  2.76775100    6.68666800   -1.14817700
 H                  1.51118700    5.35079600   -2.83279300
 H                  1.26829500    2.91487500   -2.55483600
 H                  3.56729200    3.11529700    1.09218700
 H                  1.73306700   -0.89685100   -2.85971800
 H                  4.88515500    1.70349100   -1.49864500
 H                  6.29464900    0.98128100   -3.38365800
 H                  5.42564100   -0.66112000   -5.04173900
 H                  3.13206100   -1.58728300   -4.77097300
 H                 -1.51459900   -0.61621100   -0.00236500
 Cl                -1.28691900    2.40777500   -0.10125500
 B                  0.71817200   -1.80027300   -0.38533600
 O                  2.01153200   -2.26521600   -0.14319200
 O                 -0.08429400   -2.86588800   -0.79826600
 C                  2.05896600   -3.71507600   -0.25207200
 C                  0.73175100   -4.04288900   -1.04365100
 C                  3.35329800   -4.10033600   -0.97003900
 C                  2.08560300   -4.27649500    1.17477900
 C                  0.92645800   -4.14574400   -2.56248800
 C                 -0.03316600   -5.27021000   -0.54673600
 H                  4.21310800   -3.80156200   -0.35962200
 H                  3.41104900   -5.18474900   -1.11978100
 H                  3.44645000   -3.60930800   -1.94163600
 H                  2.18936400   -5.36733600    1.17514500
 H                  2.94521000   -3.85479800    1.70709600
 H                  1.18326200   -4.01283400    1.73128200
 H                  1.48691200   -5.04533200   -2.83970500
 H                 -0.05581400   -4.19640800   -3.04514400
 H                  1.45402400   -3.27440200   -2.96210800
 H                 -0.95145400   -5.39127200   -1.13247500
 H                  0.56353900   -6.18174700   -0.66760500
 H                 -0.31482900   -5.17639600    0.50510200
 
102
TS3B-1  SCF Done:  E(RM06) =   -3054.59213204 
 C                  1.78805000   -0.36761800   -1.97755500
 C                  1.73638200    0.19852600   -3.39282000
 H                  2.42892700   -0.35012400   -4.05214300
 H                  0.74614400    0.14643000   -3.84133100
 C                  1.23929500   -1.70372400   -1.78579500
 H                  1.68124300   -2.28617800   -0.97687400
 C                  0.20069500   -2.29752100   -2.45762100
 H                 -0.29682600   -1.83199400   -3.30108100
 H                 -0.12685200   -3.29125400   -2.17105700
 C                  3.16966700   -0.16475700   -1.34822300
 H                  3.18095600   -0.54854600   -0.32427700
 H                  3.40263300    0.90502200   -1.27677400
 C                  4.33998000   -0.85083900   -2.11316500
 H                  4.43537500   -0.41857000   -3.11316800
 H                  4.08414600   -1.91211500   -2.25497400
 C                  5.63992800   -0.75912400   -1.35932700
 H                  5.67366500   -1.35523700   -0.44416400
 C                  6.73035800   -0.02748400   -1.64898800
 C                  6.87440200    0.86612300   -2.85712700
 H                  7.73327200    0.55635500   -3.47018800
 H                  5.99002100    0.87510600   -3.49935100
 H                  7.07534400    1.90248100   -2.54934300
 C                  7.94179800   -0.05090600   -0.74627600
 H                  8.83602800   -0.38895900   -1.29028500
 H                  8.17441000    0.95542300   -0.36809500
 H                  7.79915800   -0.71227800    0.11529400
 Ir                -0.20064900   -0.00620700   -0.68185100
 P                  0.80950100   -0.43249000    1.36072900
 P                 -1.55070300    1.40761100    0.51586900
 C                  2.02243300    0.83651900    1.96662700
 C                  2.33403200    1.95583000    1.18434000
 C                  3.16700200    2.96373900    1.67864600
 C                  3.69781400    2.86478800    2.96507000
 C                  3.38924400    1.75565100    3.75873400
 C                  2.55620700    0.75077800    3.26592900
 C                  1.61267500   -2.03956100    1.80293300
 C                  3.00897500   -2.15728200    1.91649500
 C                  3.59675600   -3.38120200    2.24340100
 C                  2.80088400   -4.50600200    2.46729200
 C                  1.41283700   -4.40034600    2.35442200
 C                  0.82132100   -3.18062800    2.01980100
 C                 -0.54163600   -0.19163800    2.61795400
 C                 -1.17787300    1.17478200    2.34217300
 C                 -3.40284500    1.44600300    0.40000400
 C                 -4.22689800    0.91390600    1.40350400
 C                 -5.61933200    0.99638500    1.30262000
 C                 -6.20861800    1.60435900    0.19322000
 C                 -5.39666800    2.13064700   -0.81515100
 C                 -4.00758600    2.05648000   -0.71239000
 C                 -1.17885900    3.20972800    0.27011800
 C                 -1.79671300    4.15337300    1.10936600
 C                 -1.51017200    5.51276100    0.97932200
 C                 -0.60972400    5.94886800    0.00290900
 C                  0.00293400    5.01881300   -0.83834700
 C                 -0.27694800    3.65556600   -0.70374900
 H                 -2.07833300    1.32529200    2.94207100
 H                 -0.48069300    1.97309500    2.61470600
 H                 -1.26438400   -1.00146100    2.49352200
 H                 -0.13295100   -0.23531000    3.63305500
 H                 -3.39014400    2.47113800   -1.50132000
 H                 -5.84428200    2.60694200   -1.68352800
 H                 -7.29063700    1.67103600    0.11593900
 H                 -6.23877700    0.58786900    2.09698800
 H                 -3.80081700    0.43277800    2.27780600
 H                 -2.50964000    3.83185100    1.86427400
 H                 -1.99391400    6.23056000    1.63670700
 H                 -0.39098200    7.00835600   -0.10231600
 H                  0.69806600    5.35056100   -1.60532000
 H                  0.19056400    2.93567700   -1.36608000
 H                  3.79451200    1.67347000    4.76385200
 H                  4.34536500    3.64772300    3.35095000
 H                  3.39529500    3.82490500    1.05637500
 H                  1.91405300    2.04022700    0.18778200
 H                  2.32734600   -0.10302000    3.89748100
 H                  3.64622500   -1.29338800    1.76410200
 H                 -0.25346800   -3.11971500    1.90127400
 H                  0.78454400   -5.27089100    2.52445500
 H                  3.25870800   -5.45706600    2.72606200
 H                  4.67814200   -3.44971400    2.32706700
 H                  2.04132800    1.25347200   -3.40836300
 Cl                -1.29460500    0.99016300   -2.70969800
 B                 -1.77872900   -1.37533200   -0.45040200
 O                 -1.81471100   -2.38828100    0.50210100
 O                 -2.87371700   -1.45401800   -1.28258700
 C                 -3.03026600   -3.18233100    0.35304600
 C                 -3.60916400   -2.68300300   -1.03781400
 C                 -2.63999800   -4.66177800    0.39350300
 C                 -3.92526400   -2.87098400    1.55790000
 C                 -3.31807500   -3.62613700   -2.21326400
 C                 -5.10314100   -2.35307900   -1.03173600
 H                 -2.22998600   -4.90969100    1.37909000
 H                 -3.51539700   -5.30039200    0.22899000
 H                 -1.88562900   -4.90872300   -0.35749500
 H                 -4.84638200   -3.46360700    1.53480400
 H                 -3.38839000   -3.12234800    2.47960100
 H                 -4.19722100   -1.81386800    1.59999500
 H                 -3.88591900   -4.55928000   -2.12844900
 H                 -3.61424200   -3.13164800   -3.14443900
 H                 -2.25663700   -3.87243200   -2.28953800
 H                 -5.39330500   -1.97224800   -2.01701500
 H                 -5.70168400   -3.24875900   -0.82847500
 H                 -5.35395200   -1.58969200   -0.29240000
 
76
Cat-Fe  SCF Done:  E(RM06) =   -1513.82855758 
 C                  3.22700900   -1.26031800    0.69742400
 C                  4.51619500   -1.22229900    1.25758800
 C                  5.11126600   -2.40925000    1.65539800
 C                  4.41101000   -3.61591300    1.47871400
 C                  3.16459700   -3.59043800    0.87030500
 N                  2.57777500   -2.44582600    0.46338000
 H                  6.10132500   -2.40716200    2.10185200
 H                  5.01511600   -0.26636300    1.38736000
 H                  4.83968500   -4.56418500    1.78625800
 H                  2.61208800   -4.50294300    0.67073600
 C                  2.43597300   -0.10425000    0.37287000
 H                  2.86243000    0.89267800    0.45443600
 N                  1.18881300   -0.31896600    0.00623200
 C                  0.29918300    0.85307400   -0.20580400
 H                 -0.43710600    0.50638700   -0.93242400
 C                  1.00938200    2.04889000   -0.85003500
 C                  1.49297600    3.13162600   -0.11226600
 C                  1.19997100    2.03682400   -2.24165400
 C                  2.16818300    4.19310200   -0.73873700
 H                  1.33698000    3.16385400    0.96314300
 C                  1.86511900    3.07689800   -2.89419500
 H                  0.81732700    1.19956100   -2.82275500
 C                  2.34531400    4.14886700   -2.12360800
 H                  2.86259500    4.96868000   -2.61944300
 C                 -0.47910200    1.21381700    1.06262600
 C                 -1.67440100    1.93308800    0.91519600
 C                 -0.05004700    0.87353400    2.34836800
 C                 -2.43449800    2.31858700    2.02378800
 H                 -2.01612100    2.19887800   -0.08360300
 C                 -0.79172200    1.24572700    3.48071700
 H                  0.86380700    0.30252600    2.48203700
 C                 -1.97625400    1.96719400    3.30155700
 H                 -2.55946700    2.25756700    4.17340300
 C                  2.06214300    3.06195900   -4.39233400
 H                  1.60346500    3.94006200   -4.86489900
 H                  3.12777700    3.07827700   -4.65524200
 H                  1.61984900    2.16858400   -4.84521500
 C                  2.67831600    5.35794800    0.07799400
 H                  1.85483500    5.88754000    0.57444200
 H                  3.36388400    5.02407000    0.86732400
 H                  3.21270200    6.08147500   -0.54633000
 C                 -0.31390500    0.86036200    4.86192400
 H                  0.69952200    1.23523500    5.05477200
 H                 -0.97266600    1.26015000    5.63984400
 H                 -0.27853200   -0.23031200    4.98129600
 C                 -3.72082300    3.09084800    1.84017000
 H                 -4.19939700    3.30631400    2.80117100
 H                 -3.54440600    4.04752000    1.33171600
 H                 -4.43768700    2.53050100    1.22630200
 Fe                 0.97370700   -2.14429200   -0.60022100
 C                 -1.04516400   -2.40123500   -1.05754100
 C                 -0.66178600   -2.90978900    0.24734500
 H                 -1.13329500   -2.42980700    1.10764500
 H                 -0.52010900   -3.98491000    0.39792300
 C                 -0.25031200   -2.80792900   -2.14742600
 H                 -0.37160600   -2.27333700   -3.09243100
 C                  0.86288800   -3.69375600   -1.95690000
 H                  0.74338300   -4.60630800   -1.36870700
 H                  1.55793900   -3.80496900   -2.78992200
 C                 -2.18420000   -1.42464800   -1.24160700
 H                 -2.01601500   -0.80276900   -2.13309800
 H                 -2.24538600   -0.74961200   -0.37971800
 C                 -3.55293500   -2.14133000   -1.38737300
 H                 -3.72202900   -2.76281400   -0.50180100
 H                 -3.48989100   -2.82978700   -2.24353900
 C                 -4.68474300   -1.17446300   -1.61255100
 H                 -4.61752600   -0.61562100   -2.54917700
 C                 -5.73232100   -0.90356700   -0.81533400
 C                 -5.99986800   -1.56203400    0.51642200
 H                 -6.97527800   -2.06973000    0.50914400
 H                 -5.24174400   -2.29700100    0.79790900
 H                 -6.05028500   -0.80969300    1.31657500
 C                 -6.76546000    0.12267600   -1.21956500
 H                 -7.76785100   -0.32587700   -1.28143800
 H                 -6.83567100    0.92990400   -0.47558800
 H                 -6.53704700    0.57577000   -2.19035300
 
54
Cat-Ir  SCF Done:  E(RM06) =   -2252.38182564 
 Ir                -0.01889700   -0.20742500    1.07120700
 P                  1.45141200    0.06228900   -0.54822500
 P                 -1.49618800    0.02367300   -0.54731300
 C                  2.49933000   -1.43750300   -0.78427500
 C                  3.48222700   -1.73330600    0.17695700
 C                  4.25089200   -2.89240000    0.07204100
 C                  4.04890300   -3.77516400   -0.99295500
 C                  3.07357800   -3.49212100   -1.95110400
 C                  2.30135700   -2.33220700   -1.84798700
 C                  2.68611500    1.41603000   -0.33891700
 C                  3.79137500    1.52062500   -1.20029300
 C                  4.69380300    2.57567500   -1.06073700
 C                  4.50645600    3.53123200   -0.05691000
 C                  3.41272300    3.43104900    0.80529600
 C                  2.50404400    2.37891500    0.66375000
 C                  0.65827200    0.42506200   -2.20548300
 C                 -0.73157700   -0.21412900   -2.23825700
 C                 -2.34656400    1.65732300   -0.67490400
 C                 -3.24747100    1.93536600   -1.71780200
 C                 -3.86036500    3.18602600   -1.80487100
 C                 -3.58279500    4.17158900   -0.85224800
 C                 -2.69029600    3.90326200    0.18737000
 C                 -2.07402000    2.65224500    0.27470000
 C                 -2.85102500   -1.21858600   -0.43219000
 C                 -4.15141500   -0.87329400   -0.03342500
 C                 -5.13314400   -1.85796600    0.10574800
 C                 -4.82850800   -3.19564800   -0.15102700
 C                 -3.53275900   -3.55049800   -0.53892800
 C                 -2.54854500   -2.57159900   -0.67018700
 H                 -1.36281600    0.22216800   -3.01918600
 H                 -0.66478100   -1.29150400   -2.41847600
 H                  0.57818000    1.51625800   -2.26555000
 H                  1.29093900    0.09453100   -3.03536900
 H                 -1.36972000    2.43450400    1.07411600
 H                 -2.47079200    4.66577700    0.92994100
 H                 -4.06140200    5.14484200   -0.92245300
 H                 -4.55508900    3.39091400   -2.61516400
 H                 -3.48064900    1.17510700   -2.45892900
 H                 -4.40394200    0.16233000    0.16984200
 H                 -6.13582000   -1.57566300    0.41569600
 H                 -5.59357600   -3.95994400   -0.04346300
 H                 -3.28611300   -4.59114400   -0.73185900
 H                 -1.53903200   -2.86449200   -0.94540400
 H                  2.91120400   -4.17282600   -2.78275000
 H                  4.64821700   -4.67798400   -1.07446900
 H                  5.00877300   -3.10477400    0.82137200
 H                  3.65178500   -1.05388100    1.00802300
 H                  1.54608600   -2.13515100   -2.60275000
 H                  3.95319200    0.77707800   -1.97628100
 H                  1.64860400    2.29465600    1.32958700
 H                  3.26543300    4.16911600    1.58929700
 H                  5.21358500    4.34929400    0.05288600
 H                  5.54524100    2.64960000   -1.73221500
 Cl                -0.01143100   -0.63390700    3.45785400
 
22
HBpin-Fe  SCF Done:  E(RM06) =    -411.720738862 
 B                 -0.00011400    1.94496900   -0.00009700
 O                 -1.08813100    1.20552400   -0.36466300
 O                  1.08808400    1.20570600    0.36430300
 C                 -0.78922200   -0.19289300   -0.04448900
 C                  0.78923900   -0.19282700    0.04453200
 C                 -1.47970500   -0.48740900    1.29226800
 C                 -1.37786400   -1.07204400   -1.14514000
 C                  1.37797900   -1.07162900    1.14540700
 C                  1.47968900   -0.48771200   -1.29216100
 H                 -2.55094000   -0.28266800    1.19384400
 H                 -1.35791700   -1.53545500    1.58544900
 H                 -1.08878400    0.14529100    2.09591400
 H                 -1.13821500   -2.12726600   -0.97098700
 H                 -2.46862500   -0.97200500   -1.15079300
 H                 -1.00881500   -0.79018800   -2.13454100
 H                  1.13837200   -2.12691200    0.97157400
 H                  2.46873500   -0.97153500    1.15097200
 H                  1.00897000   -0.78950100    2.13474500
 H                  2.55091100   -0.28285500   -1.19384700
 H                  1.35797300   -1.53586000   -1.58501400
 H                  1.08868200    0.14470300   -2.09599100
 H                 -0.00009500    3.13665000   -0.00046400
 
22
HBpin-Ir  SCF Done:  E(RM06) =   -411.720304662 
 B                  0.00006600    1.94513900    0.00001100
 O                  1.08860300    1.20682100    0.36396400
 O                 -1.08860600    1.20692500   -0.36372500
 C                  0.78921800   -0.19286700    0.04474300
 C                 -0.78922700   -0.19284100   -0.04476400
 C                  1.48031300   -0.48877200   -1.29099400
 C                  1.37625000   -1.07147800    1.14614900
 C                 -1.37630600   -1.07123900   -1.14631900
 C                 -1.48028900   -0.48897500    1.29093400
 H                  2.55211200   -0.28710100   -1.19132700
 H                  1.35579300   -1.53675200   -1.58273500
 H                  1.09132500    0.14413700   -2.09548800
 H                  1.13318600   -2.12577000    0.97210600
 H                  2.46737000   -0.97439200    1.15087200
 H                  1.00754500   -0.78805200    2.13529000
 H                 -1.13320600   -2.12555800   -0.97249300
 H                 -2.46742900   -0.97418400   -1.15097100
 H                 -1.00765700   -0.78761200   -2.13542200
 H                 -2.55208900   -0.28728700    1.19132200
 H                 -1.35576600   -1.53701100    1.58248100
 H                 -1.09128700    0.14378300    2.09554000
 H                  0.00003900    3.13716900    0.00037100
 
98
2-TS2E-2  SCF Done:  E(RM06) =   -1925.55470009 
 C                  0.91099900   -1.16184000    2.38337500
 C                  1.27861300   -1.27157800    3.73511000
 C                  1.59533200   -2.51856700    4.24839200
 C                  1.54135400   -3.62964000    3.39148900
 C                  1.18740000   -3.44675500    2.06232700
 N                  0.87673700   -2.23935900    1.54645100
 H                  1.87942600   -2.63479800    5.29019600
 H                  1.30552400   -0.37861600    4.35287900
 H                  1.77707500   -4.62705400    3.74892600
 H                  1.15151700   -4.27989100    1.36982600
 C                  0.52167200    0.05841000    1.73938400
 H                  0.55335800    1.00147000    2.27718300
 N                  0.15782600   -0.03883400    0.48623800
 C                 -0.33040700    1.19795900   -0.18744000
 H                 -0.42013200    0.91650600   -1.23661000
 C                  0.65789800    2.37177900   -0.14098600
 C                  0.71458500    3.26041700    0.93952200
 C                  1.49161700    2.59998300   -1.24481700
 C                  1.60626300    4.34210300    0.94650000
 H                  0.03446600    3.13741000    1.77850900
 C                  2.37196000    3.68837600   -1.28101300
 H                  1.44565500    1.92360500   -2.09479300
 C                  2.42259300    4.54377400   -0.17189800
 H                  3.10228100    5.39445600   -0.18717600
 C                 -1.72886600    1.64782000    0.27029500
 C                 -2.40962900    2.54563900   -0.57279600
 C                 -2.34973700    1.24226500    1.45058900
 C                 -3.67391800    3.03746000   -0.24920900
 H                 -1.93507900    2.86995000   -1.49682600
 C                 -3.62535200    1.72022100    1.80492100
 H                 -1.86350300    0.53063000    2.10983400
 C                 -4.27044200    2.61390800    0.95089900
 H                 -5.25823700    2.98747900    1.21533000
 C                  3.23178200    3.95690900   -2.49502400
 H                  2.95043000    4.90194300   -2.97847200
 H                  4.29225500    4.04091500   -2.22649200
 H                  3.13373900    3.16128300   -3.24040800
 C                  1.68359500    5.26644500    2.13968100
 H                  0.70906000    5.37152200    2.62972300
 H                  2.38555700    4.88341500    2.89345700
 H                  2.02961200    6.26552100    1.85294400
 C                 -4.27593200    1.25345100    3.08667500
 H                 -3.65081000    1.48056800    3.95998600
 H                 -5.24963200    1.73068000    3.23857500
 H                 -4.43295200    0.16694600    3.08037100
 C                 -4.38975800    4.01108100   -1.15654500
 H                 -4.50442700    4.99208900   -0.67651700
 H                 -3.84402300    4.16192800   -2.09364400
 H                 -5.39839900    3.65843400   -1.40607500
 Fe                 0.44828700   -1.82366600   -0.31804600
 C                 -1.50646600   -2.16190000   -1.19647500
 C                 -1.21515700   -3.28795900   -0.40617100
 H                 -1.85575800   -3.48330900    0.45361400
 H                 -0.70472400   -4.16234900   -0.79516200
 C                 -0.52721500   -1.75768900   -2.16368500
 H                 -0.61463500   -0.80813000   -2.68399800
 C                  0.59074300   -2.61361600   -2.34249200
 H                  0.42403800   -3.68814300   -2.42738000
 H                  1.42529400   -2.25235600   -2.93299000
 C                 -2.77908600   -1.37475500   -0.98913000
 H                 -2.64849400   -0.33155300   -1.29476000
 H                 -3.04907100   -1.36662200    0.07311000
 B                  2.36038800   -1.23463700   -0.58103000
 O                  2.97232500   -0.87410200   -1.78400000
 O                  3.30976700   -1.24825600    0.43914500
 C                  4.41509000   -0.92609100   -1.61532700
 C                  4.57496500   -0.74173400   -0.05968100
 C                  4.87288100   -2.30395800   -2.11713700
 C                  5.05092300    0.16798100   -2.47098800
 C                  5.70399700   -1.55344000    0.57695500
 C                  4.68479700    0.72447000    0.37754200
 H                  4.56165200   -2.42509700   -3.16073400
 H                  5.96214200   -2.41560000   -2.07416600
 H                  4.41817500   -3.11260400   -1.53525300
 H                  6.13971600    0.18694500   -2.34046900
 H                  4.84481300   -0.02475500   -3.53022100
 H                  4.65550700    1.15642100   -2.22544900
 H                  6.68164800   -1.24692300    0.18558000
 H                  5.71080900   -1.38747700    1.66030400
 H                  5.58185000   -2.62592100    0.40391800
 H                  4.60141500    0.77706700    1.46889100
 H                  5.64626500    1.16488200    0.08940200
 H                  3.88096600    1.33049500   -0.04970100
 H                  1.32908300   -2.97218000   -0.85156600
 C                 -3.95659800   -1.98371500   -1.79553100
 H                 -4.09135100   -3.02869700   -1.49796600
 H                 -3.67212400   -1.99827300   -2.85925900
 C                 -5.22542100   -1.18952200   -1.63461000
 H                 -5.14665300   -0.14977300   -1.96034900
 C                 -6.40906500   -1.58539800   -1.13650500
 C                 -6.71599000   -2.97366200   -0.62918200
 H                 -7.53505300   -3.42613000   -1.20696400
 H                 -5.86086500   -3.65261000   -0.67485500
 H                 -7.06028200   -2.93640700    0.41439400
 C                 -7.57165800   -0.62365400   -1.05217300
 H                 -8.43281900   -0.98948200   -1.63052000
 H                 -7.92121700   -0.51419800   -0.01512500
 H                 -7.30932900    0.37123700   -1.42773800
  
98
2-TS2E-1  SCF Done:  E(RM06) =   -1925.57871980 
 C                 -1.01045900   -0.98339700    2.77039900
 C                 -1.45614600   -0.94725400    4.10796800
 C                 -2.16886200   -2.01510200    4.61632400
 C                 -2.43468600   -3.10655900    3.76622500
 C                 -1.97644200   -3.07682700    2.46114600
 N                 -1.25924400   -2.05087100    1.94236800
 H                 -2.52138000   -2.01241900    5.64357700
 H                 -1.23205900   -0.07339300    4.71310100
 H                 -2.99282700   -3.96923100    4.11653700
 H                 -2.18704500   -3.90046200    1.78924100
 C                 -0.27768100    0.05622300    2.13853600
 H                  0.03580800    0.93689200    2.69063100
 N                  0.01925900   -0.12469300    0.86570400
 C                  0.79551900    0.95980900    0.20330000
 H                  1.26514500    0.47918700   -0.65490600
 C                  1.94259900    1.50047800    1.08473500
 C                  2.19931600    2.86529700    1.22718600
 C                  2.80498300    0.58831400    1.72167400
 C                  3.28700000    3.33128400    1.98787100
 H                  1.55419900    3.59176700    0.74380700
 C                  3.89180000    1.01932200    2.48300200
 H                  2.61586700   -0.47678600    1.62907600
 C                  4.12006700    2.40026900    2.60739000
 H                  4.96419900    2.74953200    3.19995900
 C                 -0.08723200    2.06992000   -0.37195200
 C                  0.19079900    2.53967700   -1.65931000
 C                 -1.09173400    2.70419100    0.37309100
 C                 -0.50158500    3.62889800   -2.20927300
 H                  0.97079400    2.05729600   -2.24557400
 C                 -1.79397400    3.79921000   -0.14183700
 H                 -1.33141600    2.35031600    1.37126900
 C                 -1.48625000    4.24951900   -1.43504200
 H                 -2.02854500    5.09988500   -1.84533200
 C                  4.81250600    0.02941400    3.15903500
 H                  5.83145000    0.09127400    2.75459700
 H                  4.88520600    0.22168900    4.23713800
 H                  4.46255600   -0.99941800    3.02478000
 C                  3.53372100    4.81638700    2.12410100
 H                  3.70664200    5.28449400    1.14631700
 H                  2.67114300    5.32624400    2.57250500
 H                  4.40705800    5.02136900    2.75210300
 C                 -2.84210900    4.50725100    0.68666600
 H                 -2.45590300    5.45372600    1.08991800
 H                 -3.72909800    4.75340900    0.09103100
 H                 -3.16270700    3.89556000    1.53641000
 C                 -0.19763800    4.10076500   -3.61230900
 H                 -0.59430900    3.40151300   -4.36070500
 H                 -0.64180300    5.08213100   -3.81004100
 H                  0.88258700    4.17627900   -3.78597600
 Fe                -0.60911000   -1.76660200    0.09051800
 C                  1.10518800   -2.38264500   -1.01856500
 C                  0.23920600   -1.63052700   -1.86102800
 H                  0.63098700   -0.71262900   -2.29663100
 H                 -0.50052100   -2.11606600   -2.48986800
 C                  0.51537900   -3.45070600   -0.29173600
 H                  1.06727000   -3.95478500    0.49813900
 C                 -0.85885600   -3.77764900   -0.57311300
 H                 -1.15727600   -3.88863200   -1.61698800
 H                 -1.32128000   -4.52493900    0.06812300
 C                  2.56761900   -2.05095500   -0.82605800
 H                  2.90405300   -2.37347400    0.16800800
 H                  2.73582900   -0.97089100   -0.88827700
 B                 -2.37655800   -1.04944000   -0.62758000
 O                 -2.82073300   -1.06459600   -1.94566700
 O                 -3.31330700   -0.43863700    0.19573400
 C                 -4.02894300   -0.26548200   -2.05191600
 C                 -4.53869100   -0.22773400   -0.55993100
 C                 -3.61535600    1.10822500   -2.59382400
 C                 -4.97188200   -0.94831200   -3.04303800
 C                 -5.16241400    1.09521100   -0.11965400
 C                 -5.48105900   -1.38801600   -0.20663100
 H                 -3.10035100    0.97202900   -3.55113400
 H                 -4.48331200    1.75560400   -2.76376000
 H                 -2.92891400    1.61606700   -1.91179100
 H                 -5.92369000   -0.40891000   -3.11687900
 H                 -4.51447200   -0.95736400   -4.03887100
 H                 -5.18077700   -1.98360700   -2.76101000
 H                 -6.06740500    1.31725900   -0.69797200
 H                 -5.44695600    1.03481300    0.93713000
 H                 -4.46364700    1.92717300   -0.23309100
 H                 -5.63881000   -1.40221000    0.87731900
 H                 -6.45809100   -1.28316500   -0.69162500
 H                 -5.05356400   -2.35380800   -0.49652400
 H                 -1.84735500   -2.53481900   -0.43980800
 C                  3.44784700   -2.73903400   -1.90345300
 H                  3.10114600   -2.42961300   -2.89487300
 H                  3.27958100   -3.82482300   -1.84000300
 C                  4.91323100   -2.45252100   -1.71155400
 H                  5.32105700   -2.81667400   -0.76562300
 C                  5.75833400   -1.80700700   -2.53335100
 C                  5.38780000   -1.23059600   -3.87846100
 H                  5.99632600   -1.68341700   -4.67454600
 H                  4.33639600   -1.37479300   -4.13932400
 H                  5.59703500   -0.15162300   -3.90743600
 C                  7.20740100   -1.61064800   -2.15261000
 H                  7.87794800   -2.07064700   -2.89319300
 H                  7.46759200   -0.54253600   -2.12280200
 H                  7.43758100   -2.04286500   -1.17280300
 
98
2-TS2F-1  SCF Done:  E(RM06) =   -1925.58316718
 C                 -0.57368800   -0.54739500    2.75910800
 C                 -0.79307700   -0.44994700    4.14703900
 C                 -1.47444300   -1.45702500    4.80216400
 C                 -1.92970000   -2.55061300    4.04037700
 C                 -1.69065700   -2.58365100    2.67884000
 N                 -1.01874500   -1.61147600    2.01025600
 H                 -1.65586000   -1.40793900    5.87165500
 H                 -0.41647700    0.42037400    4.67694700
 H                 -2.47196100   -3.36935900    4.50340700
 H                 -2.05124600   -3.40949000    2.08063200
 C                  0.12833300    0.42644700    1.99492200
 H                  0.53917600    1.31397400    2.46777700
 N                  0.25883900    0.17680600    0.71382700
 C                  0.98865100    1.17453300   -0.12168700
 H                  1.51003700    0.57724700   -0.87171400
 C                  2.08307900    1.94297600    0.63887600
 C                  1.90002900    3.23352900    1.14221900
 C                  3.32541200    1.31683100    0.83601000
 C                  2.92344600    3.89661700    1.84087300
 H                  0.95606200    3.74709500    0.98310900
 C                  4.36357000    1.94895500    1.52331400
 H                  3.48600400    0.31559500    0.44458200
 C                  4.14403900    3.24303100    2.02212900
 H                  4.94606400    3.75078800    2.55547600
 C                  0.04102300    2.10111100   -0.88315200
 C                  0.36443500    2.45729000   -2.19616700
 C                 -1.09439400    2.66791900   -0.28829200
 C                 -0.41832900    3.36739600   -2.92066400
 H                  1.24705800    2.02540100   -2.66515300
 C                 -1.88650500    3.59275200   -0.97903600
 H                 -1.36957900    2.38809200    0.72469200
 C                 -1.53552500    3.92944400   -2.29483900
 H                 -2.14873300    4.64305300   -2.84282600
 C                  5.69389700    1.26217500    1.72953600
 H                  6.52510600    1.88358900    1.37310000
 H                  5.87857700    1.06173800    2.79324100
 H                  5.73639600    0.30546700    1.19877900
 C                  2.69771500    5.29375200    2.37187100
 H                  2.46184600    5.99540000    1.56141900
 H                  1.85485500    5.32366800    3.07444400
 H                  3.58246000    5.67148900    2.89479500
 C                 -3.08291700    4.23772300   -0.31702200
 H                 -2.87641800    5.28556200   -0.05873100
 H                 -3.95693500    4.23980300   -0.97924000
 H                 -3.35697800    3.71884600    0.60721500
 C                 -0.06910600    3.71241800   -4.35006800
 H                  1.00982200    3.86286400   -4.47506600
 H                 -0.36284000    2.90653800   -5.03646300
 H                 -0.57892000    4.62458700   -4.67812900
 Fe                -0.60125000   -1.49300900    0.11752800
 C                  0.94611200   -2.51635000   -0.80171300
 C                  0.29622800   -1.66278500   -1.77953200
 H                  0.90796300   -0.86882100   -2.20527800
 H                 -0.34732800   -2.12092500   -2.53110300
 C                  0.08655700   -3.42337000   -0.13174900
 H                  0.47233900   -3.97861600    0.72261700
 C                 -1.30298800   -3.39949600   -0.44568000
 H                 -1.62743000   -3.35130700   -1.48098500
 H                 -1.96947700   -3.99738200    0.17250700
 C                  2.42258700   -2.43376300   -0.50034000
 H                  2.60995600   -2.72362200    0.54266500
 H                  2.76642600   -1.39920400   -0.61216500
 B                 -2.49199400   -1.04925400   -0.37610000
 O                 -3.20122900   -1.39776700   -1.53006200
 O                 -3.33894400   -0.39877900    0.51831400
 C                 -4.52088400   -0.80019900   -1.48259900
 C                 -4.71079700   -0.53476000    0.05719400
 C                 -4.46780700    0.48321400   -2.32364700
 C                 -5.51899300   -1.77953700   -2.10167600
 C                 -5.47307900    0.74099500    0.41121100
 C                 -5.31962000   -1.72642900    0.81042800
 H                 -4.14374300    0.22914200   -3.33894000
 H                 -5.44847200    0.96785500   -2.39188700
 H                 -3.75057400    1.20089300   -1.91378400
 H                 -6.54423500   -1.39647600   -2.03305600
 H                 -5.28558600   -1.92148800   -3.16308800
 H                 -5.48124800   -2.75905300   -1.61765400
 H                 -6.50416900    0.70095100    0.03972700
 H                 -5.51475300    0.85520300    1.50058000
 H                 -4.99003100    1.63015700   -0.00130500
 H                 -5.22876400   -1.55107400    1.88798000
 H                 -6.38145200   -1.86056600    0.57479900
 H                 -4.79335000   -2.65733200    0.57583700
 H                 -0.97151000   -0.81511000   -1.20143200
 C                  3.27975500   -3.33040800   -1.43313500
 H                  3.09722000   -3.04131700   -2.47378000
 H                  2.92422600   -4.36681200   -1.33156200
 C                  4.74405500   -3.27380700   -1.08784400
 H                  4.98430500   -3.65966100   -0.09423400
 C                  5.76584700   -2.80374200   -1.82392500
 C                  5.64011600   -2.22916400   -3.21419200
 H                  6.24622900   -2.80559800   -3.92789300
 H                  4.61275600   -2.21134800   -3.58678700
 H                  6.02647400   -1.20029600   -3.24386300
 C                  7.17856200   -2.82767200   -1.28770300
 H                  7.83866500   -3.42176900   -1.93652500
 H                  7.60801300   -1.81567600   -1.25572000
 H                  7.22760800   -3.24953900   -0.27813600
  
98
2-TS2F-2  SCF Done:  E(RM06) =    -1925.55555795 
 C                  2.13973600   -2.47724600   -0.61180900
 C                  3.09460400   -3.46243600   -0.31951600
 C                  2.99859400   -4.69870000   -0.94046700
 C                  1.94522400   -4.91135500   -1.84032000
 C                  1.03048100   -3.89258200   -2.07416300
 N                  1.10762400   -2.68644800   -1.47470500
 H                  3.72248900   -5.48190000   -0.73608400
 H                  3.89104600   -3.23899000    0.38405400
 H                  1.82940200   -5.85898800   -2.35675700
 H                  0.19987500   -4.02805800   -2.75654200
 C                  2.15761800   -1.14742100   -0.06640400
 H                  2.96864200   -0.83980400    0.58989800
 N                  1.19584200   -0.34776900   -0.42384800
 C                  1.25673400    1.04800000    0.10525800
 H                  0.70009500    1.63677800   -0.62065000
 C                  2.68723200    1.62006000    0.11793700
 C                  3.40732900    1.84989700    1.29191800
 C                  3.29185200    1.93211300   -1.11263700
 C                  4.71122900    2.37531200    1.25769100
 H                  2.95546500    1.63183900    2.25491100
 C                  4.58427800    2.45446900   -1.18078800
 H                  2.74381700    1.75822700   -2.03566300
 C                  5.28312400    2.66881600    0.01916000
 H                  6.29182200    3.07715600   -0.01869600
 C                  0.54003900    1.21811000    1.44517500
 C                 -0.18088000    2.39679600    1.65925000
 C                  0.65759700    0.29767200    2.49670800
 C                 -0.77602200    2.67752600    2.89763000
 H                 -0.27762200    3.11775800    0.85040000
 C                  0.09086200    0.55743200    3.74993800
 H                  1.19117400   -0.63526300    2.34346600
 C                 -0.62520800    1.75029900    3.93226800
 H                 -1.07645400    1.95610000    4.90161900
 C                  5.22354500    2.79187300   -2.50788600
 H                  5.46129200    3.86148000   -2.57582400
 H                  6.16565300    2.24645000   -2.64760600
 H                  4.56469400    2.54212600   -3.34598000
 C                  5.46154700    2.62707900    2.54535700
 H                  4.98273100    3.41908300    3.13626200
 H                  5.48780700    1.73036600    3.17720600
 H                  6.49487200    2.93404300    2.35325700
 C                  0.24758100   -0.41760800    4.89484800
 H                  0.78278800    0.04166900    5.73654600
 H                 -0.72600300   -0.74600700    5.27988300
 H                  0.80732700   -1.30787600    4.59099500
 C                 -1.54492700    3.96226800    3.10218400
 H                 -2.27182100    4.12464400    2.29708500
 H                 -2.08855200    3.95641900    4.05273500
 H                 -0.87411100    4.83200700    3.10848400
 Fe                -0.15026600   -1.18571300   -1.67968300
 C                 -1.18287600    0.48278800   -2.48511200
 C                 -2.01937900   -0.64940000   -2.62595300
 H                 -2.91949900   -0.70465100   -2.02267000
 H                 -2.09819700   -1.15821300   -3.58420400
 C                  0.10217800    0.36197500   -3.11492300
 H                  0.84324100    1.13290400   -2.91178400
 C                  0.48370600   -0.80767800   -3.78053200
 H                 -0.21543100   -1.40939400   -4.35179800
 H                  1.53024400   -0.92945600   -4.05345100
 C                 -1.65769200    1.74456500   -1.80095100
 H                 -0.80671200    2.39300700   -1.55999500
 H                 -2.15226400    1.49918600   -0.85395100
 B                 -1.24276600   -1.90053000   -0.14794300
 O                 -2.62528600   -1.76684500    0.01926500
 O                 -0.74004400   -2.74895700    0.84288200
 C                 -3.03962700   -2.42255900    1.24278100
 C                 -1.84441200   -3.41166100    1.51067600
 C                 -3.18961400   -1.33491300    2.31489700
 C                 -4.39353200   -3.09129400    0.99772400
 C                 -1.48392000   -3.61518200    2.98140800
 C                 -2.01974000   -4.77867600    0.83096900
 H                 -3.90931200   -0.58709600    1.96348700
 H                 -3.55968200   -1.74260300    3.26287300
 H                 -2.24049400   -0.82363100    2.49887300
 H                 -4.72775300   -3.64724600    1.88212600
 H                 -5.14773300   -2.32629300    0.78010300
 H                 -4.36078700   -3.77867600    0.14817400
 H                 -2.31177900   -4.07928200    3.53122700
 H                 -0.61647800   -4.28099500    3.06030700
 H                 -1.22924400   -2.67219700    3.47065800
 H                 -1.07603400   -5.33146900    0.89645000
 H                 -2.80081900   -5.37986300    1.31031700
 H                 -2.26925100   -4.66746500   -0.22948900
 H                 -1.11353400   -2.25370100   -2.14824100
 C                 -2.64398700    2.55904500   -2.68063000
 H                 -3.52785600    1.94546600   -2.88374700
 H                 -2.16495400    2.74583900   -3.65374600
 C                 -3.01327900    3.87856500   -2.05606000
 H                 -2.19096500    4.59639100   -2.00364600
 C                 -4.19476900    4.26667500   -1.54624200
 C                 -5.44329300    3.41886700   -1.51621200
 H                 -6.26028100    3.91066900   -2.06391400
 H                 -5.30287800    2.42339700   -1.94491400
 H                 -5.79809100    3.29119300   -0.48352400
 C                 -4.36231100    5.64271900   -0.94449600
 H                 -5.14777100    6.21036300   -1.46468300
 H                 -4.67426100    5.58013900    0.10835600
 H                 -3.43647200    6.22626600   -0.99011100
 
98
2-TS2D-1  SCF Done:  E(RM06) =   -1925.54072253 
 C                 -1.32891800   -1.05141100    2.81518100
 C                 -1.94422800   -1.72779600    3.89246100
 C                 -1.19519100   -2.08272800    4.99456500
 C                  0.18119700   -1.76470400    5.01112700
 C                  0.73454200   -1.10329700    3.93249300
 N                  0.01450200   -0.72828700    2.84604100
 H                 -1.65165100   -2.60241200    5.83198700
 H                 -3.00412800   -1.95724200    3.82842300
 H                  0.81074200   -2.03631100    5.85249600
 H                  1.79102200   -0.86240100    3.90655900
 C                 -1.96624800   -0.65129200    1.61635300
 H                 -3.02251100   -0.81869600    1.43377900
 N                 -1.16767400   -0.05416600    0.73786000
 C                 -1.71207400    0.35656100   -0.58266100
 H                 -1.07746300    1.19150400   -0.89814300
 C                 -3.14318700    0.91056700   -0.49261600
 C                 -4.26701400    0.16397100   -0.85331800
 C                 -3.32369600    2.21892900   -0.01443300
 C                 -5.56228300    0.69713000   -0.73650200
 H                 -4.14587100   -0.84370900   -1.24086800
 C                 -4.59760100    2.77742900    0.10919900
 H                 -2.45231100    2.80518800    0.26977500
 C                 -5.70894400    1.99954900   -0.25549500
 H                 -6.70768900    2.42400500   -0.16518800
 C                 -1.56502200   -0.73522700   -1.64459800
 C                 -1.33676600   -0.34503100   -2.97025300
 C                 -1.71723300   -2.09657500   -1.35775700
 C                 -1.26926100   -1.28426000   -4.00627900
 H                 -1.21602700    0.71192200   -3.20172200
 C                 -1.66854300   -3.06013000   -2.37503200
 H                 -1.87489700   -2.41809600   -0.33224400
 C                 -1.44465200   -2.63790900   -3.69151800
 H                 -1.40007000   -3.37915700   -4.48792000
 C                 -4.78512800    4.19068200    0.61122200
 H                 -5.20813400    4.83866300   -0.16802100
 H                 -5.47573300    4.22431300    1.46340200
 H                 -3.83494200    4.63026400    0.93105500
 C                 -6.76307900   -0.12930800   -1.13661000
 H                 -6.80186400   -1.07537300   -0.58153700
 H                 -7.69892700    0.40751100   -0.94931300
 H                 -6.73280200   -0.38700700   -2.20337700
 C                 -1.87861900   -4.52372000   -2.05930600
 H                 -2.92512500   -4.81915600   -2.21869800
 H                 -1.26280900   -5.16581900   -2.69934200
 H                 -1.63327600   -4.74718600   -1.01538100
 C                 -0.98359000   -0.85084100   -5.42566200
 H                 -1.32912400    0.17222700   -5.61057900
 H                  0.09430000   -0.87315200   -5.63799700
 H                 -1.46980900   -1.51107300   -6.15268500
 Fe                 0.59455400    0.22262400    1.30027600
 C                  0.53071000    3.22659100    1.13638500
 C                 -0.40567900    4.17485700    1.36287600
 H                 -0.61269900    4.95700200    0.63542800
 H                 -0.98036700    4.20226600    2.28660000
 C                  0.79270800    2.15435600    2.10813300
 H                  0.18432500    2.19404200    3.01048300
 C                  2.05181100    1.46365800    2.20543300
 H                  2.87996000    1.80527000    1.58451500
 H                  2.38190000    1.17352200    3.20206400
 C                  1.35271600    3.28019300   -0.14634500
 H                  0.71029800    3.60669200   -0.97379400
 H                  1.72096700    2.28063000   -0.41507300
 B                  1.73548900   -1.27550400    0.57302400
 O                  2.58830700   -1.09708600   -0.51397500
 O                  1.79169000   -2.58311400    1.03275200
 C                  3.09356800   -2.39741300   -0.93361600
 C                  2.89368800   -3.26431400    0.36739300
 C                  2.23438600   -2.86008700   -2.11591300
 C                  4.54418300   -2.22615500   -1.38369700
 C                  2.49069500   -4.71785200    0.12498100
 C                  4.09117800   -3.21077800    1.32709400
 H                  2.27985100   -2.10472000   -2.90779100
 H                  2.59284800   -3.80931100   -2.53035300
 H                  1.18655600   -2.97709500   -1.82733300
 H                  4.98905100   -3.19162700   -1.65291800
 H                  4.58080700   -1.58261000   -2.26992800
 H                  5.16092900   -1.76444000   -0.60814300
 H                  3.27296200   -5.25773300   -0.42188100
 H                  2.34317500   -5.22427800    1.08560200
 H                  1.55796100   -4.79129500   -0.43985600
 H                  3.80540000   -3.67036700    2.27959700
 H                  4.95629800   -3.75557600    0.93290100
 H                  4.39579300   -2.17835100    1.52928000
 H                  2.11479700    0.04450800    1.61356200
 C                  2.56519500    4.24460800   -0.06544200
 H                  3.22031200    3.94608700    0.75896500
 H                  2.17691600    5.24024700    0.19515100
 C                  3.31353600    4.32444500   -1.36909200
 H                  2.70781600    4.66955200   -2.21046700
 C                  4.59679500    4.01889400   -1.62595500
 C                  5.59338100    3.52746600   -0.60420200
 H                  6.45479200    4.20833900   -0.54565100
 H                  5.17588800    3.43203700    0.40136700
 H                  5.99502300    2.54682900   -0.89682700
 C                  5.15901400    4.16062400   -3.02144900
 H                  6.00570100    4.86235200   -3.03863900
 H                  5.54682400    3.20023700   -3.39106200
 H                  4.40731700    4.51895000   -3.73292000
  
22
2-TS2C-1  SCF Done:  E(RM06) =    -1925.54889195 
 C                  0.64148800   -0.59875200    2.87217700
 C                  1.04893000   -0.86948900    4.18591200
 C                  0.16594300   -1.50326400    5.05025700
 C                 -1.10439700   -1.85132400    4.57204200
 C                 -1.44182800   -1.55002500    3.25782300
 N                 -0.59790300   -0.93274200    2.40564600
 H                  0.45493400   -1.72682400    6.07286200
 H                  2.04646600   -0.58174600    4.50489800
 H                 -1.82639600   -2.35381500    5.20800400
 H                 -2.41523900   -1.81019700    2.85516500
 C                  1.47684700    0.02573000    1.87462300
 H                  2.50932900    0.27924900    2.10136600
 N                  0.94063700    0.21505900    0.70640100
 C                  1.76432100    0.80482700   -0.38833900
 H                  1.45912900    0.23376800   -1.26761100
 C                  3.28234200    0.60008400   -0.22185000
 C                  4.18097300    1.65491300   -0.03503000
 C                  3.78568400   -0.71071300   -0.28301300
 C                  5.56069800    1.42436800    0.09084500
 H                  3.81752600    2.67671000    0.00784700
 C                  5.15346500   -0.97098600   -0.15782700
 H                  3.08408300   -1.53034900   -0.41427700
 C                  6.02872500    0.10949800    0.03073100
 H                  7.09585900   -0.08125100    0.13201600
 C                  1.37791800    2.26018700   -0.63968000
 C                  1.16242700    2.69014800   -1.95039900
 C                  1.29533100    3.19624700    0.40254100
 C                  0.87030600    4.03263100   -2.24038400
 H                  1.22406700    1.97010400   -2.76419000
 C                  1.00625100    4.54015100    0.14789600
 H                  1.45275600    2.87360000    1.42886800
 C                  0.79872200    4.94175000   -1.18168800
 H                  0.57371300    5.98613400   -1.39191300
 C                  5.68327600   -2.38427000   -0.24818600
 H                  5.82514100   -2.69062500   -1.29397300
 H                  6.65362900   -2.48149100    0.25132100
 H                  4.99310400   -3.10234000    0.20847300
 C                  6.51225200    2.58466700    0.27388400
 H                  6.17555900    3.25985300    1.07026400
 H                  7.52039200    2.24009300    0.52751700
 H                  6.58841500    3.18570100   -0.64227400
 C                  0.90439200    5.54371900    1.27367600
 H                  1.23068700    5.11281800    2.22608700
 H                  1.51858700    6.43124200    1.07662900
 H                 -0.12857000    5.89293600    1.40416900
 C                  0.63483300    4.47103300   -3.66731800
 H                  0.47626900    5.55244700   -3.73305600
 H                  1.48682300    4.21571600   -4.31022500
 H                 -0.24717700    3.97694100   -4.09520600
 Fe                -0.92422300   -0.34362200    0.53406700
 C                 -2.71818400    0.78842900    0.88127300
 C                 -1.79002500    1.78958500    1.03113200
 H                 -1.67699700    2.26841300    2.00181900
 H                 -1.30069700    2.27449100    0.19881400
 C                 -2.76091400   -0.10215300   -0.29233200
 C                 -1.72357700    0.22501200   -1.28640700
 H                 -1.72624700   -0.41404000   -2.17070700
 H                 -1.60125900    1.27713700   -1.54981000
 B                 -0.36366700   -2.00295700   -0.42947700
 O                 -1.25430100   -2.91651700   -1.01608600
 O                  0.94760300   -2.43263800   -0.67962700
 C                 -0.52961900   -4.07878900   -1.48492100
 C                  0.92599100   -3.51463300   -1.65249400
 C                 -0.64325600   -5.15222200   -0.39111800
 C                 -1.18592400   -4.58225000   -2.77060800
 C                  2.04399600   -4.50259900   -1.32062800
 C                  1.18069400   -2.88794900   -3.03113100
 H                 -1.70311900   -5.34876100   -0.19490400
 H                 -0.17245200   -6.09595800   -0.68915800
 H                 -0.18525700   -4.81576400    0.54501800
 H                 -0.63060900   -5.42723200   -3.19541100
 H                 -2.20375300   -4.92678900   -2.55438500
 H                 -1.25323200   -3.79548600   -3.52658700
 H                  1.99940300   -5.38034300   -1.97676000
 H                  3.02027600   -4.02811500   -1.46999300
 H                  1.98998600   -4.84326700   -0.28311400
 H                  2.13512800   -2.35063800   -3.01070300
 H                  1.23662700   -3.64636600   -3.82028800
 H                  0.39647500   -2.17086800   -3.29440500
 H                 -2.19094500   -1.24519500    0.32173800
 C                 -4.06248000   -0.83046700   -0.64099100
 H                 -4.55977700   -1.17305600    0.27802100
 C                 -5.04988800    0.03109200   -1.46627800
 H                 -5.86656200   -0.62044900   -1.79648000
 H                 -4.52853100    0.36185500   -2.37608200
 C                 -5.58319800    1.24025200   -0.74247800
 H                 -4.86343000    2.04903700   -0.61212200
 C                 -6.81527900    1.43421400   -0.24029300
 C                 -7.94687400    0.43739600   -0.31228200
 C                 -7.16954000    2.72544800    0.46033100
 H                 -8.81542100    0.87148100   -0.82848400
 H                 -7.67903700   -0.48870900   -0.82728900
 H                 -8.29169100    0.17066600    0.69724900
 H                 -8.00500900    3.23391400   -0.04312500
 H                 -7.49983900    2.53982700    1.49292900
 H                 -6.32240200    3.41886600    0.49498200
 H                 -3.80686400   -1.72211200   -1.22446700
 H                 -3.32620200    0.49580700    1.73718100
 
98
2-TS2B-1  SCF Done:  E(RM06) =   -1925.53813511
 C                  0.09256800   -0.78727900    2.54998300
 C                  0.21211700   -0.91217700    3.94900300
 C                  0.01578500   -2.14408300    4.54210200
 C                 -0.29668700   -3.24925600    3.71886700
 C                 -0.39413100   -3.07602200    2.35242100
 N                 -0.20305300   -1.87219700    1.74753600
 H                  0.09938000   -2.26321300    5.61822400
 H                  0.45432800   -0.03143100    4.53734700
 H                 -0.45337100   -4.23585100    4.14393600
 H                 -0.61516100   -3.90756400    1.69179500
 C                  0.22398900    0.41383100    1.80646200
 H                  0.48406700    1.35518600    2.27965200
 N                  0.00545400    0.30988400    0.50432600
 C                  0.07424400    1.53373500   -0.34232200
 H                  0.23432800    1.15648300   -1.35339400
 C                  1.28248000    2.42397900   -0.01189800
 C                  1.21097700    3.48433000    0.90488500
 C                  2.50123700    2.16957600   -0.64747400
 C                  2.33388500    4.26213300    1.20435700
 H                  0.26341700    3.72193300    1.37991700
 C                  3.64616900    2.93257400   -0.37116400
 H                  2.56536200    1.36403600   -1.37616400
 C                  3.54521100    3.97058500    0.55887200
 H                  4.42494400    4.57223400    0.78159400
 C                 -1.23214500    2.33150400   -0.37933600
 C                 -1.55969900    2.98683600   -1.57674000
 C                 -2.06808500    2.49377500    0.72536000
 C                 -2.69373100    3.79519000   -1.68014000
 H                 -0.91264700    2.86592200   -2.44378500
 C                 -3.21131200    3.30645500    0.65685400
 H                 -1.84848500    1.97391100    1.65335800
 C                 -3.50914100    3.94818500   -0.54779400
 H                 -4.39538900    4.57767900   -0.61117400
 C                  4.95061900    2.62987800   -1.07066800
 H                  5.75025500    3.29760800   -0.73362300
 H                  5.26826000    1.59708800   -0.88045400
 H                  4.85620200    2.74230600   -2.15866400
 C                  2.24998700    5.40253200    2.19269600
 H                  1.24099300    5.50089800    2.60625100
 H                  2.94402700    5.25740600    3.03071600
 H                  2.51348200    6.35881400    1.72257900
 C                 -4.09082300    3.48464300    1.87360600
 H                 -4.38716400    2.51778600    2.29904000
 H                 -3.56899800    4.03532800    2.66791300
 H                 -5.00301000    4.04007200    1.63128300
 C                 -3.04839200    4.48086800   -2.97951100
 H                 -3.95990200    4.05503200   -3.42004900
 H                 -3.23619400    5.55153100   -2.83028000
 H                 -2.24579100    4.37983900   -3.71763400
 Fe                -0.25224400   -1.45429700   -0.10358900
 C                  1.44707900   -2.36448400   -0.92243500
 C                  0.77419600   -1.57907400   -1.93276900
 H                  1.25345000   -0.65666700   -2.25994300
 H                  0.31102700   -2.11703900   -2.76266700
 C                  1.11929800   -3.79364200   -0.87098100
 H                  0.31573200   -4.10582800   -1.54322200
 C                  1.67360500   -4.74932400   -0.09332500
 H                  2.48385800   -4.54510700    0.60194600
 H                  1.32928400   -5.77886900   -0.14751700
 C                  2.76180200   -1.88847400   -0.32232100
 H                  2.86856100   -2.26274900    0.70493100
 H                  2.76369400   -0.79572000   -0.24732700
 B                 -2.19548800   -1.39671900   -0.46302000
 O                 -2.73496200   -2.63819400   -0.81084600
 O                 -3.18391100   -0.43269300   -0.40537200
 C                 -4.11929600   -2.44162800   -1.22108100
 C                 -4.47987700   -1.08853400   -0.50225600
 C                 -4.12329000   -2.33881600   -2.75254400
 C                 -4.93564900   -3.65452100   -0.77891800
 C                 -5.42809100   -0.17365900   -1.27524800
 C                 -4.99246100   -1.28232200    0.93177200
 H                 -3.67179700   -3.24434200   -3.17263800
 H                 -5.13955900   -2.24933300   -3.15242400
 H                 -3.53896900   -1.47902700   -3.09673200
 H                 -5.99883500   -3.51834600   -1.01049200
 H                 -4.58919700   -4.54758100   -1.31147200
 H                 -4.83522000   -3.84289900    0.29310500
 H                 -6.40585000   -0.64963200   -1.41709300
 H                 -5.58269300    0.75464100   -0.71465200
 H                 -5.02494400    0.09327500   -2.25547300
 H                 -5.03340600   -0.30786600    1.43000300
 H                 -5.99838300   -1.71645000    0.95057900
 H                 -4.32373700   -1.92775700    1.51088000
 H                 -0.63636000   -1.01199100   -1.53899400
 C                  4.00104700   -2.33480700   -1.14434700
 H                  3.91727800   -1.93659000   -2.16183000
 H                  3.96963800   -3.43020400   -1.24010300
 C                  5.30093900   -1.93075500   -0.50026000
 H                  5.35864900   -2.15221700    0.56839400
 C                  6.38383900   -1.36677500   -1.06403500
 C                  6.51139100   -1.01401300   -2.52685900
 H                  7.31520100   -1.60006200   -2.99608500
 H                  5.59628800   -1.19242900   -3.09748400
 H                  6.78856100    0.04227300   -2.65192100
 C                  7.61417500   -1.06076000   -0.24075900
 H                  8.49200900   -1.60165000   -0.62393100
 H                  7.86795200    0.00829600   -0.28513700
 H                  7.48183000   -1.33377100    0.81170600
  
98
2-TS2A-1  SCF Done:  E(RM06) =     -1925.53481971
 C                 -2.56205500   -0.31847600   -2.46868600
 C                 -3.63711100   -0.23218200   -3.36273300
 C                 -3.93617100   -1.32659800   -4.16555400
 C                 -3.14972600   -2.47942100   -4.04957700
 C                 -2.08317500   -2.48770600   -3.15626900
 N                 -1.77373700   -1.43258900   -2.37718700
 H                 -4.76682900   -1.28932300   -4.86422000
 H                 -4.22362600    0.68067700   -3.40742400
 H                 -3.35216800   -3.36142700   -4.64876600
 H                 -1.44083000   -3.35436600   -3.05345600
 C                 -2.20638500    0.70507300   -1.51376600
 H                 -2.80333700    1.61003300   -1.42887100
 N                 -1.20123500    0.43384600   -0.72974900
 C                 -0.85273800    1.38665700    0.35708700
 H                 -0.53877300    0.73368800    1.17556600
 C                 -2.04866000    2.20170300    0.87244400
 C                 -2.19418100    3.57196500    0.64704300
 C                 -3.04140600    1.52311700    1.60056400
 C                 -3.30869900    4.27435500    1.13753700
 H                 -1.43467000    4.11315000    0.09004600
 C                 -4.15943300    2.19410600    2.10031200
 H                 -2.93542700    0.45155000    1.75472600
 C                 -4.27757000    3.57292400    1.85795800
 H                 -5.14527300    4.10720600    2.24178700
 C                  0.35197100    2.24703900   -0.01646400
 C                  1.24525900    2.62122600    0.99771600
 C                  0.56114500    2.72698200   -1.31211300
 C                  2.33020800    3.46390300    0.73758500
 H                  1.08371700    2.25549700    2.00998600
 C                  1.64443200    3.56951000   -1.60683700
 H                 -0.12203900    2.44743800   -2.11013800
 C                  2.51225700    3.93262900   -0.57216900
 H                  3.35157300    4.59148800   -0.78864100
 C                 -5.21142700    1.46565400    2.90470600
 H                 -5.08244200    1.64241400    3.98149100
 H                 -6.22161700    1.80294200    2.64379400
 H                 -5.16268900    0.38395000    2.74139100
 C                 -3.43923300    5.76013800    0.89226300
 H                 -2.64985500    6.32021400    1.41090800
 H                 -3.35126600    6.00098500   -0.17471600
 H                 -4.40338200    6.14141900    1.24464900
 C                  1.87351900    4.05182800   -3.02054700
 H                  0.93528000    4.35556000   -3.50015400
 H                  2.56013400    4.90462300   -3.04817500
 H                  2.30932700    3.25749500   -3.64196100
 C                  3.30345800    3.83604800    1.83196100
 H                  4.17859700    3.17170600    1.82508100
 H                  3.67469500    4.85994400    1.70872300
 H                  2.84313900    3.75769400    2.82284200
 Fe                -0.22370600   -1.18705700   -1.19283000
 C                  2.80535700   -0.86854800   -1.50352000
 C                  2.93191200   -0.46172900   -2.77612500
 H                  3.67577100    0.28218700   -3.05389700
 H                  2.31738400   -0.85166200   -3.58276100
 C                  1.77506600   -1.86830100   -1.04754400
 H                  2.07774400   -2.39957300   -0.14475900
 C                  0.95955300   -2.61671000   -1.96911600
 H                  1.10724100   -2.47481200   -3.04129500
 H                  0.69813200   -3.63475900   -1.68835000
 C                  3.72468400   -0.33588800   -0.42287300
 H                  3.13554200   -0.10466800    0.47553100
 H                  4.18455200    0.60312500   -0.75094700
 B                 -0.85507100   -2.18938800    0.35428800
 O                 -1.91987300   -1.87264400    1.21330800
 O                 -0.25562500   -3.38094400    0.78620700
 C                 -1.88398100   -2.76049300    2.36373500
 C                 -1.08251300   -3.99273100    1.80634500
 C                 -1.14447200   -2.01827300    3.48647900
 C                 -3.31706700   -3.06345000    2.80031100
 C                 -0.17564000   -4.69379700    2.81791400
 C                 -1.97389400   -5.02885200    1.10453500
 H                 -1.65720300   -1.07204400    3.69133900
 H                 -1.12265200   -2.59911000    4.41559800
 H                 -0.11339600   -1.78720600    3.19865300
 H                 -3.33363500   -3.79630300    3.61611200
 H                 -3.79796800   -2.14917100    3.16658800
 H                 -3.91916200   -3.45124100    1.97429100
 H                 -0.75812600   -5.12723900    3.63992500
 H                  0.36443100   -5.51003700    2.32444100
 H                  0.56544200   -4.01056000    3.24114600
 H                 -1.33656000   -5.74405600    0.57281800
 H                 -2.59324700   -5.58786500    1.81523800
 H                 -2.63145900   -4.55275800    0.36964100
 H                  0.96065200   -0.92621100   -0.19588100
 C                  4.85041800   -1.33233200   -0.03951000
 H                  5.46470600   -1.52811300   -0.92450600
 H                  4.39218500   -2.29281400    0.23958100
 C                  5.67798400   -0.83380100    1.11540500
 H                  5.12309900   -0.73050700    2.05089700
 C                  6.97758400   -0.49221400    1.13336100
 C                  7.90651200   -0.55855300   -0.05467000
 H                  8.74907000   -1.23540300    0.14839100
 H                  7.41772600   -0.89949600   -0.97072400
 H                  8.34689800    0.42856200   -0.25593300
 C                  7.63013400   -0.00071600    2.40460500
 H                  8.47015200   -0.64843500    2.69555600
 H                  8.05059100    1.00674900    2.27076900
 H                  6.92485300    0.03470500    3.24189000
 
 98
2-2A-1  SCF Done:  E(RM06) =     -1925.53481971
 C                 -2.56205500   -0.31847600   -2.46868600
 C                 -3.63711100   -0.23218200   -3.36273300
 C                 -3.93617100   -1.32659800   -4.16555400
 C                 -3.14972600   -2.47942100   -4.04957700
 C                 -2.08317500   -2.48770600   -3.15626900
 N                 -1.77373700   -1.43258900   -2.37718700
 H                 -4.76682900   -1.28932300   -4.86422000
 H                 -4.22362600    0.68067700   -3.40742400
 H                 -3.35216800   -3.36142700   -4.64876600
 H                 -1.44083000   -3.35436600   -3.05345600
 C                 -2.20638500    0.70507300   -1.51376600
 H                 -2.80333700    1.61003300   -1.42887100
 N                 -1.20123500    0.43384600   -0.72974900
 C                 -0.85273800    1.38665700    0.35708700
 H                 -0.53877300    0.73368800    1.17556600
 C                 -2.04866000    2.20170300    0.87244400
 C                 -2.19418100    3.57196500    0.64704300
 C                 -3.04140600    1.52311700    1.60056400
 C                 -3.30869900    4.27435500    1.13753700
 H                 -1.43467000    4.11315000    0.09004600
 C                 -4.15943300    2.19410600    2.10031200
 H                 -2.93542700    0.45155000    1.75472600
 C                 -4.27757000    3.57292400    1.85795800
 H                 -5.14527300    4.10720600    2.24178700
 C                  0.35197100    2.24703900   -0.01646400
 C                  1.24525900    2.62122600    0.99771600
 C                  0.56114500    2.72698200   -1.31211300
 C                  2.33020800    3.46390300    0.73758500
 H                  1.08371700    2.25549700    2.00998600
 C                  1.64443200    3.56951000   -1.60683700
 H                 -0.12203900    2.44743800   -2.11013800
 C                  2.51225700    3.93262900   -0.57216900
 H                  3.35157300    4.59148800   -0.78864100
 C                 -5.21142700    1.46565400    2.90470600
 H                 -5.08244200    1.64241400    3.98149100
 H                 -6.22161700    1.80294200    2.64379400
 H                 -5.16268900    0.38395000    2.74139100
 C                 -3.43923300    5.76013800    0.89226300
 H                 -2.64985500    6.32021400    1.41090800
 H                 -3.35126600    6.00098500   -0.17471600
 H                 -4.40338200    6.14141900    1.24464900
 C                  1.87351900    4.05182800   -3.02054700
 H                  0.93528000    4.35556000   -3.50015400
 H                  2.56013400    4.90462300   -3.04817500
 H                  2.30932700    3.25749500   -3.64196100
 C                  3.30345800    3.83604800    1.83196100
 H                  4.17859700    3.17170600    1.82508100
 H                  3.67469500    4.85994400    1.70872300
 H                  2.84313900    3.75769400    2.82284200
 Fe                -0.22370600   -1.18705700   -1.19283000
 C                  2.80535700   -0.86854800   -1.50352000
 C                  2.93191200   -0.46172900   -2.77612500
 H                  3.67577100    0.28218700   -3.05389700
 H                  2.31738400   -0.85166200   -3.58276100
 C                  1.77506600   -1.86830100   -1.04754400
 H                  2.07774400   -2.39957300   -0.14475900
 C                  0.95955300   -2.61671000   -1.96911600
 H                  1.10724100   -2.47481200   -3.04129500
 H                  0.69813200   -3.63475900   -1.68835000
 C                  3.72468400   -0.33588800   -0.42287300
 H                  3.13554200   -0.10466800    0.47553100
 H                  4.18455200    0.60312500   -0.75094700
 B                 -0.85507100   -2.18938800    0.35428800
 O                 -1.91987300   -1.87264400    1.21330800
 O                 -0.25562500   -3.38094400    0.78620700
 C                 -1.88398100   -2.76049300    2.36373500
 C                 -1.08251300   -3.99273100    1.80634500
 C                 -1.14447200   -2.01827300    3.48647900
 C                 -3.31706700   -3.06345000    2.80031100
 C                 -0.17564000   -4.69379700    2.81791400
 C                 -1.97389400   -5.02885200    1.10453500
 H                 -1.65720300   -1.07204400    3.69133900
 H                 -1.12265200   -2.59911000    4.41559800
 H                 -0.11339600   -1.78720600    3.19865300
 H                 -3.33363500   -3.79630300    3.61611200
 H                 -3.79796800   -2.14917100    3.16658800
 H                 -3.91916200   -3.45124100    1.97429100
 H                 -0.75812600   -5.12723900    3.63992500
 H                  0.36443100   -5.51003700    2.32444100
 H                  0.56544200   -4.01056000    3.24114600
 H                 -1.33656000   -5.74405600    0.57281800
 H                 -2.59324700   -5.58786500    1.81523800
 H                 -2.63145900   -4.55275800    0.36964100
 H                  0.96065200   -0.92621100   -0.19588100
 C                  4.85041800   -1.33233200   -0.03951000
 H                  5.46470600   -1.52811300   -0.92450600
 H                  4.39218500   -2.29281400    0.23958100
 C                  5.67798400   -0.83380100    1.11540500
 H                  5.12309900   -0.73050700    2.05089700
 C                  6.97758400   -0.49221400    1.13336100
 C                  7.90651200   -0.55855300   -0.05467000
 H                  8.74907000   -1.23540300    0.14839100
 H                  7.41772600   -0.89949600   -0.97072400
 H                  8.34689800    0.42856200   -0.25593300
 C                  7.63013400   -0.00071600    2.40460500
 H                  8.47015200   -0.64843500    2.69555600
 H                  8.05059100    1.00674900    2.27076900
 H                  6.92485300    0.03470500    3.24189000
 
 98
2-TS2A-1  SCF Done:  E(RM06) =     -1925.53481971
 C                 -2.56205500   -0.31847600   -2.46868600
 C                 -3.63711100   -0.23218200   -3.36273300
 C                 -3.93617100   -1.32659800   -4.16555400
 C                 -3.14972600   -2.47942100   -4.04957700
 C                 -2.08317500   -2.48770600   -3.15626900
 N                 -1.77373700   -1.43258900   -2.37718700
 H                 -4.76682900   -1.28932300   -4.86422000
 H                 -4.22362600    0.68067700   -3.40742400
 H                 -3.35216800   -3.36142700   -4.64876600
 H                 -1.44083000   -3.35436600   -3.05345600
 C                 -2.20638500    0.70507300   -1.51376600
 H                 -2.80333700    1.61003300   -1.42887100
 N                 -1.20123500    0.43384600   -0.72974900
 C                 -0.85273800    1.38665700    0.35708700
 H                 -0.53877300    0.73368800    1.17556600
 C                 -2.04866000    2.20170300    0.87244400
 C                 -2.19418100    3.57196500    0.64704300
 C                 -3.04140600    1.52311700    1.60056400
 C                 -3.30869900    4.27435500    1.13753700
 H                 -1.43467000    4.11315000    0.09004600
 C                 -4.15943300    2.19410600    2.10031200
 H                 -2.93542700    0.45155000    1.75472600
 C                 -4.27757000    3.57292400    1.85795800
 H                 -5.14527300    4.10720600    2.24178700
 C                  0.35197100    2.24703900   -0.01646400
 C                  1.24525900    2.62122600    0.99771600
 C                  0.56114500    2.72698200   -1.31211300
 C                  2.33020800    3.46390300    0.73758500
 H                  1.08371700    2.25549700    2.00998600
 C                  1.64443200    3.56951000   -1.60683700
 H                 -0.12203900    2.44743800   -2.11013800
 C                  2.51225700    3.93262900   -0.57216900
 H                  3.35157300    4.59148800   -0.78864100
 C                 -5.21142700    1.46565400    2.90470600
 H                 -5.08244200    1.64241400    3.98149100
 H                 -6.22161700    1.80294200    2.64379400
 H                 -5.16268900    0.38395000    2.74139100
 C                 -3.43923300    5.76013800    0.89226300
 H                 -2.64985500    6.32021400    1.41090800
 H                 -3.35126600    6.00098500   -0.17471600
 H                 -4.40338200    6.14141900    1.24464900
 C                  1.87351900    4.05182800   -3.02054700
 H                  0.93528000    4.35556000   -3.50015400
 H                  2.56013400    4.90462300   -3.04817500
 H                  2.30932700    3.25749500   -3.64196100
 C                  3.30345800    3.83604800    1.83196100
 H                  4.17859700    3.17170600    1.82508100
 H                  3.67469500    4.85994400    1.70872300
 H                  2.84313900    3.75769400    2.82284200
 Fe                -0.22370600   -1.18705700   -1.19283000
 C                  2.80535700   -0.86854800   -1.50352000
 C                  2.93191200   -0.46172900   -2.77612500
 H                  3.67577100    0.28218700   -3.05389700
 H                  2.31738400   -0.85166200   -3.58276100
 C                  1.77506600   -1.86830100   -1.04754400
 H                  2.07774400   -2.39957300   -0.14475900
 C                  0.95955300   -2.61671000   -1.96911600
 H                  1.10724100   -2.47481200   -3.04129500
 H                  0.69813200   -3.63475900   -1.68835000
 C                  3.72468400   -0.33588800   -0.42287300
 H                  3.13554200   -0.10466800    0.47553100
 H                  4.18455200    0.60312500   -0.75094700
 B                 -0.85507100   -2.18938800    0.35428800
 O                 -1.91987300   -1.87264400    1.21330800
 O                 -0.25562500   -3.38094400    0.78620700
 C                 -1.88398100   -2.76049300    2.36373500
 C                 -1.08251300   -3.99273100    1.80634500
 C                 -1.14447200   -2.01827300    3.48647900
 C                 -3.31706700   -3.06345000    2.80031100
 C                 -0.17564000   -4.69379700    2.81791400
 C                 -1.97389400   -5.02885200    1.10453500
 H                 -1.65720300   -1.07204400    3.69133900
 H                 -1.12265200   -2.59911000    4.41559800
 H                 -0.11339600   -1.78720600    3.19865300
 H                 -3.33363500   -3.79630300    3.61611200
 H                 -3.79796800   -2.14917100    3.16658800
 H                 -3.91916200   -3.45124100    1.97429100
 H                 -0.75812600   -5.12723900    3.63992500
 H                  0.36443100   -5.51003700    2.32444100
 H                  0.56544200   -4.01056000    3.24114600
 H                 -1.33656000   -5.74405600    0.57281800
 H                 -2.59324700   -5.58786500    1.81523800
 H                 -2.63145900   -4.55275800    0.36964100
 H                  0.96065200   -0.92621100   -0.19588100
 C                  4.85041800   -1.33233200   -0.03951000
 H                  5.46470600   -1.52811300   -0.92450600
 H                  4.39218500   -2.29281400    0.23958100
 C                  5.67798400   -0.83380100    1.11540500
 H                  5.12309900   -0.73050700    2.05089700
 C                  6.97758400   -0.49221400    1.13336100
 C                  7.90651200   -0.55855300   -0.05467000
 H                  8.74907000   -1.23540300    0.14839100
 H                  7.41772600   -0.89949600   -0.97072400
 H                  8.34689800    0.42856200   -0.25593300
 C                  7.63013400   -0.00071600    2.40460500
 H                  8.47015200   -0.64843500    2.69555600
 H                  8.05059100    1.00674900    2.27076900
 H                  6.92485300    0.03470500    3.24189000
 
 98
2-2A-1  SCF Done:  E(RM06) =     -1925.55293659
 C                 -1.39462600   -2.04185200   -0.57627900
 C                 -0.34887500   -2.31202800   -1.47455300
 H                  0.60447700   -2.64838500   -1.07284300
 H                 -0.54202300   -2.65808300   -2.48269000
 C                 -2.54230800   -1.38336400   -1.14528400
 H                 -3.37492400   -1.12595300   -0.49461500
 C                 -2.54681900   -1.05403100   -2.52228400
 H                 -2.16680600   -1.74694400   -3.26662100
 H                 -3.36543600   -0.42759200   -2.87186500
 C                 -1.32743500   -2.36561800    0.89790000
 H                 -1.81564300   -1.57701500    1.47794800
 H                 -0.27979100   -2.39067300    1.22276100
 C                 -1.98907500   -3.72612900    1.24961500
 H                 -3.03118400   -3.71743000    0.91184300
 H                 -2.02193800   -3.79305600    2.34860000
 C                 -1.24720100   -4.92308700    0.71815900
 H                 -0.21050400   -4.98985000    1.05783400
 C                 -1.68629700   -5.90050700   -0.09299300
 C                 -3.07985200   -5.98991500   -0.66622800
 H                 -3.57576000   -6.91553900   -0.33920800
 H                 -3.71988600   -5.14985000   -0.38549500
 H                 -3.04337000   -6.03081700   -1.76411700
 C                 -0.77431000   -7.03482600   -0.49968700
 H                 -1.18613000   -8.00644500   -0.18924900
 H                 -0.66390900   -7.08188300   -1.59279500
 H                  0.22515000   -6.93567000   -0.06247000
 C                  0.22011000    2.35745000   -2.00098200
 C                  0.42302700    3.64655400   -2.51522000
 C                 -0.49911300    4.16979800   -3.40972200
 C                 -1.60289100    3.38276700   -3.76129300
 C                 -1.74628000    2.11633100   -3.20837000
 N                 -0.85754000    1.59280500   -2.34104300
 H                 -0.36662100    5.16284400   -3.82859800
 H                  1.30069400    4.20776400   -2.20872900
 H                 -2.34948300    3.74328200   -4.46186500
 H                 -2.58669500    1.48566500   -3.46184500
 C                  1.13126700    1.70116000   -1.10113200
 H                  2.07243900    2.17860000   -0.83700400
 N                  0.80094100    0.51371500   -0.69066500
 C                  1.78243500   -0.20661100    0.17079700
 H                  1.47336500   -1.24929100    0.12011300
 C                  1.72207600    0.18390000    1.64942700
 C                  1.46899700    1.48306300    2.10449300
 C                  2.01763300   -0.81077300    2.58933100
 C                  1.51981400    1.79605100    3.46860200
 H                  1.22185000    2.26975300    1.39916800
 C                  2.06704300   -0.53268700    3.96156300
 H                  2.22518400   -1.82277200    2.24621800
 C                  1.82152600    0.77821700    4.38337100
 H                  1.86360900    1.01240800    5.44603600
 C                  3.20386100   -0.14409000   -0.41520400
 C                  4.23553500    0.59487800    0.16602500
 C                  3.46503500   -0.86271400   -1.59478000
 C                  5.51758000    0.63128500   -0.41080300
 H                  4.05596700    1.14568300    1.08502200
 C                  4.72724700   -0.84664700   -2.19022600
 H                  2.66300400   -1.43174100   -2.05868500
 C                  5.74492100   -0.09107700   -1.58312100
 H                  6.73462500   -0.07134300   -2.03675300
 C                  2.35510100   -1.63081700    4.95912600
 H                  2.74048700   -1.22600500    5.90122200
 H                  1.44564400   -2.20004500    5.19609600
 H                  3.08960700   -2.34528000    4.57005900
 C                  1.26176000    3.20489900    3.95263300
 H                  1.07454500    3.88833400    3.11782400
 H                  0.39250300    3.24688400    4.62124500
 H                  2.11758300    3.59525900    4.51858600
 C                  5.00473300   -1.62793600   -3.45365200
 H                  4.09486700   -2.09765900   -3.84105100
 H                  5.41154000   -0.98177500   -4.24181100
 H                  5.74324500   -2.42152000   -3.27857200
 C                  6.62173700    1.43048800    0.24251700
 H                  6.32340800    2.47498500    0.39849200
 H                  6.87928900    1.02237700    1.22882200
 H                  7.53175800    1.42846600   -0.36645800
 Fe                -0.87800600   -0.20903900   -1.50314600
 B                 -2.07562300    0.81866100   -0.15721200
 O                 -1.91684800    0.92619000    1.21624800
 O                 -3.18182500    1.55429700   -0.57254100
 C                 -3.08025200    1.60030800    1.78230900
 C                 -3.66511000    2.36176700    0.53432100
 C                 -4.01525200    0.51263100    2.32835200
 C                 -2.61278400    2.49249300    2.93092900
 C                 -5.19085700    2.42047500    0.46157200
 C                 -3.08699000    3.77237300    0.35270900
 H                 -3.47645100   -0.08398200    3.07222100
 H                 -4.89648500    0.94469400    2.81554400
 H                 -4.35832500   -0.16222100    1.53726900
 H                 -3.45192200    3.05542000    3.35713400
 H                 -2.18566200    1.87235600    3.72644000
 H                 -1.84673400    3.20230100    2.60979000
 H                 -5.60644600    2.97251700    1.31296600
 H                 -5.49568300    2.93967100   -0.45417600
 H                 -5.63663700    1.42248300    0.44427100
 H                 -3.38762000    4.15806400   -0.62726900
 H                 -3.45480300    4.46472400    1.11827900
 H                 -1.99299400    3.76593000    0.38970300
 H                 -0.05379200   -0.53251000   -2.77819600
 
 98
2-2A-2  SCF Done:  E(RM06) =     -1925.55585096
 C                  3.11882200   -0.53186800   -0.37509300
 C                  2.80893100   -1.63199300    0.34175400
 H                  3.37154900   -2.55520500    0.22481200
 H                  2.00485700   -1.64697800    1.07063000
 C                  2.42816500    0.76706300   -0.29144000
 H                  2.98233700    1.57340400   -0.79048100
 C                  1.49102200    1.23670200    0.70771900
 H                  1.16264400    0.54103000    1.48076500
 H                  1.67811800    2.23231400    1.10926700
 C                  4.28238700   -0.58243600   -1.35386700
 H                  3.97813600   -0.13292000   -2.30904500
 H                  4.54152900   -1.62766300   -1.56519700
 C                  5.55761500    0.15504800   -0.86405200
 H                  5.31866100    1.20316500   -0.65665800
 H                  6.27140700    0.16274300   -1.70298700
 C                  6.21096800   -0.50508500    0.32074100
 H                  6.46907200   -1.55449200    0.15845000
 C                  6.51416900    0.01800100    1.52037800
 C                  6.23788000    1.44098800    1.94127200
 H                  7.17389100    1.96119600    2.19238400
 H                  5.72264300    2.02824400    1.17719600
 H                  5.62029000    1.46032500    2.85047000
 C                  7.18836100   -0.82179500    2.58053400
 H                  8.15113700   -0.38377600    2.88271600
 H                  6.57459900   -0.87585500    3.49148600
 H                  7.37476600   -1.84512700    2.23718400
 C                  0.51449900   -1.21687600   -2.79899400
 C                  0.77104000   -2.06932400   -3.88617300
 C                  1.40426900   -1.56189100   -5.00894400
 C                  1.76895100   -0.20321600   -5.01992400
 C                  1.50112200    0.58157600   -3.91001900
 N                  0.88788900    0.10226400   -2.80243200
 H                  1.61231100   -2.19755400   -5.86424600
 H                  0.46379200   -3.10957100   -3.82958800
 H                  2.25794900    0.23857100   -5.88241600
 H                  1.77897000    1.63165200   -3.88231500
 C                 -0.21619500   -1.58957100   -1.61983100
 H                 -0.65044400   -2.58138200   -1.52897000
 N                 -0.39730600   -0.65699000   -0.72215600
 C                 -1.35228500   -0.89252000    0.39538200
 H                 -1.11374900   -0.12039600    1.12763300
 C                 -1.18010300   -2.24765400    1.09045300
 C                 -1.80585300   -3.41241900    0.63023100
 C                 -0.39345500   -2.31966300    2.24872600
 C                 -1.63086100   -4.63979100    1.28575800
 H                 -2.46322900   -3.36613400   -0.23467100
 C                 -0.20778700   -3.52614100    2.93285500
 H                  0.07302000   -1.41449600    2.63154000
 C                 -0.83008300   -4.67827700    2.43241400
 H                 -0.69791500   -5.62368400    2.95643500
 C                 -2.80932100   -0.64762900   -0.02912500
 C                 -3.77668800   -0.58508600    0.99008200
 C                 -3.22011200   -0.48894300   -1.35127400
 C                 -5.12596600   -0.38026600    0.70300300
 H                 -3.46618000   -0.70433000    2.02575700
 C                 -4.57417400   -0.27859900   -1.67310700
 H                 -2.49264900   -0.51326200   -2.15633000
 C                 -5.51040800   -0.22934700   -0.64109700
 H                 -6.56033100   -0.06644700   -0.87938400
 C                  0.62372100   -3.58791700    4.19325400
 H                  0.00464000   -3.82672800    5.06828000
 H                  1.39510300   -4.36504000    4.12547700
 H                  1.12428300   -2.63432600    4.38984700
 C                 -2.28661400   -5.89419900    0.75573500
 H                 -3.25550000   -5.67525400    0.29281600
 H                 -1.66309400   -6.37569900   -0.01041900
 H                 -2.44794700   -6.62972000    1.55138400
 C                 -4.98859100   -0.10617500   -3.11644800
 H                 -4.72645400   -0.98704200   -3.71718600
 H                 -6.06851800    0.05069900   -3.20738800
 H                 -4.48465500    0.75402100   -3.57602000
 C                 -6.16006900   -0.32340400    1.80401300
 H                 -5.69716900   -0.40373500    2.79299900
 H                 -6.72686200    0.61593800    1.77308700
 H                 -6.88941700   -1.13881000    1.70974000
 Fe                 0.57556500    0.96574000   -1.07045100
 B                 -0.47490300    2.36222100    0.00026900
 O                 -0.16047200    3.71484500   -0.19895900
 O                 -1.33915200    2.21663600    1.08617300
 C                 -0.68917400    4.48397300    0.91178600
 C                 -1.82213800    3.53296000    1.46325900
 C                  0.44700800    4.72761600    1.91552200
 C                 -1.17924600    5.82660500    0.36744900
 C                 -2.01473300    3.56320700    2.97899400
 C                 -3.17402200    3.73625700    0.76403000
 H                  1.28627500    5.20352600    1.39616100
 H                  0.13005800    5.39251600    2.72686800
 H                  0.80837100    3.79576900    2.35949500
 H                 -1.65854000    6.42076200    1.15448100
 H                 -0.32758000    6.40159800   -0.01389700
 H                 -1.89014400    5.69690700   -0.45249700
 H                 -2.32423600    4.55938400    3.31659400
 H                 -2.80021400    2.85422600    3.26396600
 H                 -1.10148200    3.28421800    3.51115500
 H                 -3.84948200    2.92462200    1.05223800
 H                 -3.64015600    4.68713200    1.04566200
 H                 -3.06811100    3.71064900   -0.32546200
 H                 -0.81994900    1.77444300   -1.17277100
 
 98
2-2A-3  SCF Done:  E(RM06) =     -1925.55067376
 C                  3.22667400   -0.43706900    0.23028500
 C                  3.35566300    0.90031300    0.33889500
 H                  4.03183900    1.34119700    1.06730700
 H                  2.80877500    1.59352100   -0.29221900
 C                  2.34590800   -1.12432600   -0.73193000
 H                  2.52133800   -2.20498300   -0.78637400
 C                  1.61723000   -0.57977800   -1.82416500
 H                  1.65911500    0.48849400   -2.03244000
 H                  1.48453500   -1.19663100   -2.71312900
 C                  4.04159500   -1.35110800    1.13097400
 H                  3.38486900   -2.11847000    1.56162600
 H                  4.44482700   -0.77344500    1.97213500
 C                  5.21514800   -2.07348700    0.41640000
 H                  4.83116500   -2.64978300   -0.43176400
 H                  5.62422500   -2.80875000    1.12706400
 C                  6.32038600   -1.14303600   -0.00544000
 H                  6.74931200   -0.56159800    0.81433400
 C                  6.83573900   -0.94231200   -1.22980000
 C                  6.38054300   -1.64166900   -2.48763500
 H                  7.20588900   -2.21534200   -2.93421500
 H                  5.54479000   -2.32686800   -2.32598000
 H                  6.06923600   -0.90805700   -3.24474100
 C                  7.96394500    0.04067100   -1.44074900
 H                  8.84719500   -0.45400900   -1.87113600
 H                  7.67452500    0.82819500   -2.15166400
 H                  8.26822600    0.52383600   -0.50596000
 C                  0.32045100   -0.43194900    2.36024000
 C                  0.49312500   -0.51207700    3.75645100
 C                  0.74252300   -1.73902300    4.34134000
 C                  0.82082200   -2.87894300    3.51215300
 C                  0.66858500   -2.73769500    2.14603500
 N                  0.42526100   -1.54081300    1.54992000
 H                  0.87308700   -1.82722100    5.41566800
 H                  0.41971200    0.39469900    4.35025500
 H                  1.00406400   -3.86352000    3.93128300
 H                  0.73369600   -3.59138700    1.47749400
 C                 -0.03036100    0.74703300    1.63623600
 H                 -0.16766400    1.70048100    2.13724500
 N                 -0.21904600    0.58941800    0.34356500
 C                 -0.74212200    1.70445300   -0.49057800
 H                 -0.43042600    1.44650100   -1.50407300
 C                 -0.12624900    3.07523500   -0.17772000
 C                 -0.61034200    3.90640700    0.83760200
 C                  0.94798100    3.52594500   -0.96022100
 C                 -0.02026500    5.15261200    1.10133500
 H                 -1.47470400    3.59995800    1.42139700
 C                  1.55113700    4.76604900   -0.73065500
 H                  1.31407800    2.89966300   -1.77079700
 C                  1.05709000    5.56444000    0.31185500
 H                  1.51643300    6.53293600    0.50274100
 C                 -2.27325400    1.76569600   -0.50399300
 C                 -2.89595500    2.21027500   -1.68143100
 C                 -3.06554400    1.46835700    0.60482200
 C                 -4.28085800    2.37017200   -1.75756900
 H                 -2.28443000    2.44398900   -2.55098400
 C                 -4.46166600    1.61911800    0.56016700
 H                 -2.60762100    1.09683500    1.51724500
 C                 -5.05086200    2.07323200   -0.62152900
 H                 -6.13222200    2.19354800   -0.66550300
 C                  2.69709900    5.24819900   -1.58955400
 H                  2.40984600    6.12745500   -2.18139500
 H                  3.55869600    5.54246400   -0.97739300
 H                  3.03016000    4.47203900   -2.28623100
 C                 -0.55278200    6.02715900    2.21327700
 H                 -1.62543600    6.22252800    2.08906200
 H                 -0.42638300    5.54913100    3.19359400
 H                 -0.03685200    6.99232200    2.24560600
 C                 -5.30164200    1.27495000    1.76871100
 H                 -4.91998500    1.75955200    2.67609300
 H                 -6.34344700    1.58473200    1.63447700
 H                 -5.29838600    0.19334500    1.95925100
 C                 -4.94378300    2.85230900   -3.02731500
 H                 -4.21018000    3.02439000   -3.82173000
 H                 -5.67510400    2.12295600   -3.39887200
 H                 -5.48596500    3.79275500   -2.86308600
 Fe                 0.31370600   -1.09579700   -0.32905900
 B                 -1.43245600   -2.01267100   -0.78406300
 O                 -1.11694100   -3.34569500   -1.05897200
 O                 -2.77565400   -1.84655300   -0.51162900
 C                 -2.36784000   -4.09208400   -1.13857600
 C                 -3.36051700   -3.16646300   -0.33260200
 C                 -2.71738700   -4.20710600   -2.62812000
 C                 -2.14696000   -5.48126900   -0.54462800
 C                 -4.79146200   -3.13315000   -0.86721300
 C                 -3.37482100   -3.45541900    1.17498200
 H                 -1.88855900   -4.69447000   -3.15281400
 H                 -3.62082400   -4.80580100   -2.78849900
 H                 -2.86964100   -3.22146200   -3.08013400
 H                 -3.08137700   -6.05449500   -0.53263800
 H                 -1.42378200   -6.03333700   -1.15548700
 H                 -1.75805800   -5.43098700    0.47571300
 H                 -5.25666700   -4.12394800   -0.80512000
 H                 -5.39177200   -2.44126300   -0.26619600
 H                 -4.82991900   -2.79409200   -1.90544900
 H                 -3.93184700   -2.66114600    1.68342000
 H                 -3.86269600   -4.41020100    1.39988600
 H                 -2.36308800   -3.47386300    1.59256500
 H                 -0.83124600   -1.05851700   -1.48519800
 
 98
2-2A-4  SCF Done:  E(RM06) =     -1925.55803992
 C                  3.27528300    0.33120500    1.03330400
 C                  4.16188900    0.48651900    2.04240100
 H                  4.72813700    1.40685500    2.16985800
 H                  4.35331200   -0.30376600    2.76578400
 C                  2.49273100   -0.90603000    0.90201800
 H                  2.87078200   -1.70691200    1.55522800
 C                  1.72069900   -1.38668600   -0.22534300
 H                  1.56916900   -0.72718700   -1.07933100
 H                  1.91176100   -2.41331500   -0.53476700
 C                  3.11007600    1.44986000    0.01502000
 H                  2.97063900    2.40160600    0.54390900
 H                  2.20629600    1.29813500   -0.57971400
 C                  4.32387500    1.61536400   -0.93770300
 H                  5.21833500    1.81761100   -0.34046200
 H                  4.14344900    2.51860300   -1.54122400
 C                  4.54250100    0.45473400   -1.87156200
 H                  3.73937300    0.30286800   -2.59644300
 C                  5.58064700   -0.39682600   -1.92685200
 C                  6.77890300   -0.36235000   -1.00923400
 H                  7.70081800   -0.16914600   -1.57756600
 H                  6.70033700    0.39041800   -0.22150700
 H                  6.91537500   -1.33807000   -0.52207900
 C                  5.62381900   -1.49545100   -2.96344100
 H                  6.51828000   -1.40797800   -3.59788800
 H                  5.67795300   -2.48590300   -2.48879100
 H                  4.74358100   -1.48019600   -3.61532000
 C                  0.21227900    1.24505600    3.04406300
 C                  0.30318200    2.10028100    4.15532600
 C                  0.81739900    1.61111200    5.34474400
 C                  1.23683100    0.26914800    5.39346500
 C                  1.12293600   -0.52197000    4.26196300
 N                  0.61635600   -0.06432500    3.09323200
 H                  0.89872700    2.24898600    6.21955900
 H                 -0.03105200    3.12963000    4.06236800
 H                  1.64619800   -0.15671800    6.30413500
 H                  1.43945800   -1.56130200    4.26906400
 C                 -0.34272600    1.60566700    1.77286300
 H                 -0.77907000    2.58817800    1.61652400
 N                 -0.34073200    0.68037800    0.84681300
 C                 -1.10027300    0.91780800   -0.41395300
 H                 -0.73360300    0.15551800   -1.10309300
 C                 -0.83157900    2.28389400   -1.05528200
 C                 -1.53020000    3.43805700   -0.67856300
 C                  0.12194000    2.38009600   -2.07790300
 C                 -1.26472600    4.67752700   -1.27726900
 H                 -2.31389500    3.37281300    0.07206800
 C                  0.40181200    3.59981800   -2.70518300
 H                  0.64482100    1.48333900   -2.40268900
 C                 -0.29687800    4.74015900   -2.28631900
 H                 -0.09242300    5.69534600   -2.76772200
 C                 -2.60629300    0.65835900   -0.24215600
 C                 -3.39815700    0.65028000   -1.40458100
 C                 -3.22233500    0.43484900    0.98760100
 C                 -4.77500500    0.43514200   -1.34750900
 H                 -2.92771900    0.82090000   -2.37040200
 C                 -4.60885300    0.21029800    1.07777500
 H                 -2.63243100    0.41548800    1.89844300
 C                 -5.36814300    0.21563500   -0.09172000
 H                 -6.44156000    0.04266000   -0.03275900
 C                  1.41332000    3.68694000   -3.82463700
 H                  0.93025400    3.93106700   -4.78013700
 H                  2.15628700    4.47104000   -3.63301100
 H                  1.94848700    2.74081200   -3.95595000
 C                 -2.00185600    5.92001800   -0.83319400
 H                 -3.00724000    5.68096200   -0.46908600
 H                 -1.47150600    6.42567000   -0.01423100
 H                 -2.09870500    6.64329700   -1.65036100
 C                 -5.24672600   -0.03688100    2.42561600
 H                 -5.09680900    0.81417500    3.10293900
 H                 -6.32491100   -0.20508400    2.33418900
 H                 -4.81036500   -0.91582500    2.91764400
 C                 -5.61990200    0.44493800   -2.60092800
 H                 -5.00042900    0.51813800   -3.50083400
 H                 -6.22716400   -0.46534800   -2.68233000
 H                 -6.31610200    1.29432900   -2.60642000
 Fe                 0.53717100   -0.96399000    1.36566900
 B                 -0.38716500   -2.37264800    0.17475700
 O                 -0.18502800   -3.73526400    0.44613900
 O                 -1.05711200   -2.21195100   -1.03876000
 C                 -0.57187600   -4.50312000   -0.72265000
 C                 -1.55135900   -3.51007200   -1.46072000
 C                  0.69298800   -4.82583000   -1.53139200
 C                 -1.21152500   -5.80672000   -0.24271600
 C                 -1.51123700   -3.57146300   -2.98717500
 C                 -3.00375900   -3.62268600   -0.97488500
 H                  1.41636500   -5.32703400   -0.87866100
 H                  0.47242900   -5.49579200   -2.37009700
 H                  1.16540200   -3.92390600   -1.93062400
 H                 -1.59287500   -6.39358200   -1.08672800
 H                 -0.46178600   -6.41518800    0.27595500
 H                 -2.03385800   -5.62291500    0.45338700
 H                 -1.82393600   -4.55771300   -3.35005100
 H                 -2.20050100   -2.82778400   -3.40281000
 H                 -0.51242900   -3.35859400   -3.37722900
 H                 -3.58106700   -2.78549900   -1.37961300
 H                 -3.47332500   -4.55565500   -1.30638700
 H                 -3.06445500   -3.57206600    0.11714700
 H                 -0.87787800   -1.74370600    1.26784700
 
 98
2-2A-5  SCF Done:  E(RM06) =     -1925.55212557
 C                  2.83578800   -2.02646600    0.61636600
 C                  3.17207200   -2.98499900    1.50748400
 H                  3.93207400   -2.81693900    2.26754600
 H                  2.70624400   -3.96802400    1.49760200
 C                  1.78554400   -2.27586400   -0.37933000
 H                  1.44301200   -3.31854000   -0.38955600
 C                  1.43162800   -1.51306600   -1.52263800
 H                  1.94305800   -0.57910700   -1.74623900
 H                  1.07848200   -2.04324100   -2.40651700
 C                  3.57316800   -0.69602100    0.63422300
 H                  3.62118900   -0.32965100    1.66770000
 H                  3.01994100    0.05927200    0.07022000
 C                  5.02703600   -0.77207200    0.09562600
 H                  5.58776200   -1.49831700    0.69237900
 H                  5.49314200    0.20799100    0.28238000
 C                  5.13244000   -1.07554500   -1.37537700
 H                  4.70402500   -0.30855900   -2.02459100
 C                  5.68407800   -2.14270100   -1.97762700
 C                  6.32002900   -3.30911800   -1.26075700
 H                  7.39027100   -3.38109500   -1.50475000
 H                  6.22215700   -3.25559100   -0.17400800
 H                  5.86450500   -4.25405900   -1.58859000
 C                  5.71300600   -2.24977700   -3.48466800
 H                  6.74436900   -2.34086500   -3.85637400
 H                  5.18063100   -3.14853300   -3.82800200
 H                  5.25471000   -1.37997700   -3.96772500
 C                 -0.08622000   -0.63085400    2.56973100
 C                 -0.08038600   -0.72710000    3.97504800
 C                 -0.25113300   -1.96096300    4.57362600
 C                 -0.41183100   -3.09305800    3.74634700
 C                 -0.39858800   -2.94160900    2.37263900
 N                 -0.25131500   -1.73673200    1.76219700
 H                 -0.25329400   -2.06089900    5.65477600
 H                  0.06010900    0.17476100    4.56448600
 H                 -0.54343300   -4.08270500    4.17299600
 H                 -0.51434700   -3.79559000    1.71139100
 C                  0.05617400    0.57365200    1.82259500
 H                  0.19100700    1.53497200    2.30918900
 N                  0.01444600    0.43913900    0.51292300
 C                  0.04211100    1.63391000   -0.37529600
 H                  0.39060400    1.24289700   -1.33279000
 C                  1.04536800    2.71576500    0.04853500
 C                  0.73761800    3.70374800    0.99018400
 C                  2.31114500    2.73700900   -0.55638500
 C                  1.67745300    4.67871000    1.35747800
 H                 -0.25588800    3.74071900    1.42912600
 C                  3.26669300    3.70201400   -0.22177400
 H                  2.54960400    1.99551800   -1.31560500
 C                  2.93373100    4.66298200    0.74379800
 H                  3.66545600    5.42380100    1.01090300
 C                 -1.35080200    2.22140300   -0.62321700
 C                 -1.62280000    2.74091600   -1.89877700
 C                 -2.32874000    2.32127900    0.36638600
 C                 -2.83943700    3.36200200   -2.18849900
 H                 -0.86553600    2.66422700   -2.67688700
 C                 -3.56019500    2.94519500    0.10842700
 H                 -2.15237100    1.89691800    1.35079300
 C                 -3.79810600    3.46051500   -1.16748700
 H                 -4.75134000    3.94320100   -1.37762600
 C                  4.62289800    3.72394700   -0.88811000
 H                  4.80097000    4.67815200   -1.40049800
 H                  5.43005500    3.60022500   -0.15455700
 H                  4.71954900    2.92353500   -1.62891700
 C                  1.33285300    5.71824700    2.39916400
 H                  0.30748900    6.08568900    2.27472600
 H                  1.40542000    5.30415100    3.41430800
 H                  2.01000000    6.57746900    2.34798300
 C                 -4.60328000    3.04382200    1.19795100
 H                 -4.22482200    3.59566800    2.06834700
 H                 -5.50486000    3.55540600    0.84507000
 H                 -4.90009800    2.04955400    1.55611600
 C                 -3.12797100    3.91265300   -3.56600800
 H                 -2.26628400    3.79799900   -4.23180400
 H                 -3.97987300    3.39960200   -4.03125400
 H                 -3.38146700    4.97984600   -3.52575500
 Fe                -0.06437100   -1.34914500   -0.11364900
 B                 -1.98740500   -1.50439300   -0.73950900
 O                 -2.21579500   -2.84183100   -1.06792000
 O                 -3.16643500   -0.82157400   -0.51222000
 C                 -3.65357400   -3.03171300   -1.20898600
 C                 -4.23469700   -1.80279900   -0.40601700
 C                 -3.95720200   -2.97543200   -2.71206300
 C                 -4.02200900   -4.40521400   -0.65185300
 C                 -5.50707100   -1.19283700   -0.99206300
 C                 -4.43614900   -2.09301400    1.08805200
 H                 -3.36576400   -3.74181700   -3.22459000
 H                 -5.01569800   -3.16625400   -2.92075400
 H                 -3.68933200   -2.00257400   -3.13709900
 H                 -5.10600700   -4.56527500   -0.68687800
 H                 -3.54884400   -5.18743300   -1.25614100
 H                 -3.68629700   -4.52809400    0.38115900
 H                 -6.32919600   -1.91816300   -0.98559900
 H                 -5.81371300   -0.33166700   -0.38838400
 H                 -5.35614100   -0.84556900   -2.01720800
 H                 -4.65992300   -1.15404200    1.60578000
 H                 -5.27051700   -2.78228400    1.25834400
 H                 -3.53501900   -2.51805300    1.54147200
 H                 -1.00302900   -0.88382800   -1.36875000
 
102
TS2A-6  SCF Done:  E(RM06) =     -3054.59466248
 Ir                 0.01256800    0.14220300   -0.36358900
 P                  1.66877500   -1.55341800   -0.55905500
 P                  1.82321800    1.55805600    0.20657000
 C                  2.36249300   -1.93980600   -2.23221800
 C                  1.49053200   -2.41270800   -3.22724800
 C                  1.97225300   -2.76998300   -4.48559400
 C                  3.33314500   -2.64382900   -4.77969900
 C                  4.20661900   -2.16338800   -3.80429500
 C                  3.72633000   -1.81755400   -2.53688600
 C                  1.34171900   -3.25980700    0.07338900
 C                  0.13567200   -3.89905000   -0.25610900
 C                 -0.11241700   -5.20977300    0.15765200
 C                  0.83970200   -5.90029400    0.91135000
 C                  2.04345900   -5.27432400    1.24193900
 C                  2.29538500   -3.96528500    0.82372200
 C                  3.10950900   -0.94872100    0.44900700
 C                  3.38873400    0.53369700    0.17212300
 C                  1.74448500    2.37168300    1.86404900
 C                  2.89076400    2.65002000    2.62584400
 C                  2.79159500    3.34716300    3.83204800
 C                  1.54943100    3.79686100    4.28546900
 C                  0.40365700    3.53721800    3.53007700
 C                  0.49971200    2.82202100    2.33392400
 C                  2.24917100    2.98830900   -0.89410400
 C                  2.01187700    4.31408800   -0.49769400
 C                  2.32741200    5.37967800   -1.34491800
 C                  2.88796700    5.13813100   -2.59966700
 C                  3.12071800    3.82246600   -3.00758800
 C                  2.79678800    2.75631300   -2.16781800
 H                  4.12782800    0.91978100    0.87943300
 H                  3.81638900    0.65930900   -0.82676100
 H                  2.80478200   -1.09198500    1.48861000
 H                  4.01035300   -1.54406200    0.27238600
 H                 -0.39793000    2.61225500    1.76085000
 H                 -0.56769500    3.88470800    3.87193000
 H                  1.47564900    4.34658700    5.22001400
 H                  3.68922700    3.54603800    4.41161100
 H                  3.87327000    2.33878900    2.28548100
 H                  1.58510300    4.52720200    0.47632800
 H                  2.13809200    6.39835300   -1.01638600
 H                  3.13813600    5.96703300   -3.25668200
 H                  3.54703800    3.62100600   -3.98683900
 H                  2.95474300    1.74403400   -2.52069600
 H                  5.26654700   -2.05937200   -4.02174800
 H                  3.70728900   -2.91608900   -5.76312000
 H                  1.28222700   -3.13805300   -5.24030400
 H                  0.42909300   -2.50064500   -3.02061600
 H                  4.43219000   -1.45556700   -1.79667700
 H                 -0.61302800   -3.37512800   -0.84040100
 H                  3.24093400   -3.50411300    1.08893700
 H                  2.79234600   -5.80391400    1.82515700
 H                  0.64612500   -6.91920200    1.23600500
 H                 -1.05103800   -5.68879700   -0.10854200
 H                 -1.06237000    1.39332700   -0.10590000
 C                 -3.06011900    1.30890700   -1.37206400
 C                 -2.70344200    2.56614500   -1.64943900
 H                 -3.33897700    3.20755500   -2.25609700
 H                 -1.75733600    2.98521900   -1.32017700
 C                 -2.29687000    0.37186300   -0.47328600
 H                 -2.64312800    0.39650000    0.55733500
 C                 -1.82239200   -0.91835500   -0.88991000
 H                 -1.84820200   -1.15721200   -1.95037300
 H                 -2.02050900   -1.75249400   -0.22209000
 C                 -4.37252900    0.73294100   -1.88032800
 H                 -4.16947600   -0.19300300   -2.43651200
 H                 -4.81991400    1.43984700   -2.58838500
 C                 -5.40298200    0.42216400   -0.76441900
 H                 -5.59716100    1.33807000   -0.19626800
 H                 -4.95658700   -0.29583400   -0.06082400
 C                 -6.67274800   -0.16581500   -1.32002000
 H                 -6.53992200   -1.12941700   -1.81730800
 C                 -7.91528800    0.34597100   -1.29721400
 C                 -8.29797700    1.66313600   -0.66712800
 H                 -9.05325500    1.51231100    0.11762900
 H                 -7.45327800    2.19430300   -0.22118700
 H                 -8.75782500    2.32774000   -1.41247300
 C                 -9.06872100   -0.39897800   -1.92778800
 H                 -9.85348600   -0.61396000   -1.18785700
 H                 -9.54488700    0.20308700   -2.71531900
 H                 -8.75121400   -1.34862600   -2.37176800
 Cl                 0.15286400    0.77522700   -2.91054100
 B                 -0.24959300   -0.43069400    1.60362800
 O                  0.68025400   -1.07132300    2.41762800
 O                 -1.45418900   -0.29037200    2.29028700
 C                  0.12747500   -1.27714000    3.74898900
 C                 -1.42075900   -1.08793800    3.50563800
 C                  0.53946100   -2.66780100    4.23270200
 C                  0.74580500   -0.21630800    4.66699000
 C                 -2.16060600   -2.39714800    3.19813000
 C                 -2.16171200   -0.32528500    4.60321200
 H                  1.62985100   -2.71404600    4.33171300
 H                  0.10575000   -2.88108300    5.21673600
 H                  0.23204400   -3.45396500    3.53956600
 H                  0.42479700   -0.35043500    5.70597100
 H                  1.83686500   -0.30905000    4.63551600
 H                  0.48531900    0.79643400    4.35079800
 H                 -2.23165800   -3.03989700    4.08242900
 H                 -3.17827800   -2.16179700    2.86758600
 H                 -1.66764600   -2.96121400    2.39997600
 H                 -3.21608200   -0.21451400    4.32591000
 H                 -2.12102400   -0.86835700    5.55449600
 H                 -1.74678700    0.67440100    4.75535300

102
TS2B-6  SCF Done:  E(RM06) =     -3054.59542253
 C                  1.77353200   -0.37263700   -1.80923500
 C                  1.04037000    0.71675900   -2.42598600
 H                  1.54055900    1.68237000   -2.47393000
 H                  0.42531600    0.48796500   -3.29365400
 C                  1.53446600   -1.71575300   -2.38967800
 H                  0.58988900   -1.81973900   -2.91709500
 C                  2.36056300   -2.77593500   -2.36435000
 H                  3.32700600   -2.76927100   -1.86721300
 H                  2.07711400   -3.70759200   -2.84907200
 C                  3.19467300   -0.08783900   -1.32863900
 H                  3.54454500   -0.91464300   -0.69976700
 H                  3.20134900    0.80286100   -0.69925500
 C                  4.19632600    0.12100900   -2.49796700
 H                  3.89195300    1.00258900   -3.07280500
 H                  4.13185300   -0.73568500   -3.18332200
 C                  5.61464400    0.24909200   -2.00974300
 H                  6.00816800   -0.65421200   -1.53715800
 C                  6.43232800    1.31479500   -2.06021400
 C                  6.07431400    2.65303000   -2.65951200
 H                  6.75904200    2.90670200   -3.48198600
 H                  5.05330200    2.69629500   -3.04693000
 H                  6.18230400    3.45109700   -1.91128100
 C                  7.83286900    1.24197200   -1.49744900
 H                  8.58397800    1.45658900   -2.27195500
 H                  7.98137000    1.99286000   -0.70778600
 H                  8.05472900    0.25641100   -1.07378700
 Ir                 0.09106100    0.33858100   -0.39578100
 P                  0.41509800   -0.89482900    1.62815700
 P                 -1.54759400    1.55178600    0.81872900
 C                  2.05992000   -0.72679000    2.46751100
 C                  3.11092900   -1.58584900    2.10744900
 C                  4.35686400   -1.48860700    2.72912500
 C                  4.57317800   -0.53224400    3.72368400
 C                  3.53542700    0.32699600    4.08898000
 C                  2.28980200    0.23424700    3.46369200
 C                  0.16791900   -2.72022200    1.76644900
 C                  0.52941400   -3.55801300    0.70317100
 C                  0.44501800   -4.94692100    0.83305400
 C                 -0.01925300   -5.51550400    2.02045800
 C                 -0.38920500   -4.68784900    3.08368300
 C                 -0.28862700   -3.30071800    2.96224200
 C                 -0.80834900   -0.21716800    2.86818200
 C                 -1.16101800    1.25412000    2.61294900
 C                 -3.36941900    1.23270700    0.67018700
 C                 -4.10050500    0.54152000    1.64815600
 C                 -5.48481000    0.38955800    1.52983600
 C                 -6.16167500    0.92683700    0.43391300
 C                 -5.44350000    1.61449400   -0.54833200
 C                 -4.06066200    1.76336000   -0.43238100
 C                 -1.55478900    3.38941200    0.63308100
 C                 -1.99954900    4.20372600    1.68690600
 C                 -2.07091000    5.58962200    1.53024900
 C                 -1.71564600    6.17790000    0.31459100
 C                 -1.28392000    5.37363900   -0.74259600
 C                 -1.19821100    3.98945500   -0.58235600
 H                 -1.99171600    1.56150800    3.25572600
 H                 -0.30749100    1.90235800    2.83237200
 H                 -1.70041900   -0.84417400    2.77199500
 H                 -0.43072000   -0.34402100    3.88748700
 H                 -3.52330300    2.31603300   -1.19794100
 H                 -5.95920000    2.04282500   -1.40375200
 H                 -7.23922500    0.81585800    0.34723500
 H                 -6.03179900   -0.14476900    2.30224100
 H                 -3.60721100    0.12231000    2.51800900
 H                 -2.29611200    3.76529100    2.63511600
 H                 -2.40788200    6.20702100    2.35889600
 H                 -1.77399300    7.25622200    0.19209400
 H                 -1.00227200    5.82315100   -1.69123400
 H                 -0.83917300    3.37466800   -1.40118900
 H                  3.69173000    1.07585500    4.86108400
 H                  5.54192900   -0.45827000    4.21066300
 H                  5.15564600   -2.16597300    2.43851200
 H                  2.95766900   -2.34768100    1.34951300
 H                  1.50460100    0.91959400    3.76242700
 H                  0.88328000   -3.12931300   -0.22825800
 H                 -0.56091000   -2.68017000    3.81023400
 H                 -0.74997400   -5.12056800    4.01318800
 H                 -0.09106000   -6.59550900    2.11907100
 H                  0.73548600   -5.58183300   -0.00002700
 H                 -0.17356300    1.31154100   -1.71906100
 Cl                 1.66186600    2.28694400    0.56955800
 B                 -1.32148100   -0.91522500   -1.21377200
 O                 -2.19455600   -1.75351300   -0.53865700
 O                 -1.55874500   -0.97616200   -2.58750500
 C                 -2.95202800   -2.55515100   -1.49037300
 C                 -2.73251600   -1.78842700   -2.85913200
 C                 -2.35343800   -3.96699000   -1.47498200
 C                 -4.40340100   -2.62176500   -1.01376500
 C                 -2.42710200   -2.68416300   -4.06196800
 C                 -3.86854200   -0.82741700   -3.22924300
 H                 -2.41450000   -4.37240300   -0.46028800
 H                 -2.90172500   -4.63953500   -2.14403200
 H                 -1.30107600   -3.96530600   -1.77235100
 H                 -5.01820200   -3.19871700   -1.71456100
 H                 -4.44497400   -3.12425300   -0.04084900
 H                 -4.84524600   -1.62980500   -0.89827300
 H                 -3.27970900   -3.33242700   -4.29524000
 H                 -2.23254300   -2.05932100   -4.94092800
 H                 -1.54968000   -3.31445200   -3.89700200
 H                 -3.56351100   -0.23363100   -4.09830600
 H                 -4.78442700   -1.36772100   -3.49338600
 H                 -4.09628200   -0.13833100   -2.41252400
 
102
TS2D-6  SCF Done:  E(RM06) =    -3054.59912076
 C                  1.88936000    0.33384400    1.13256200
 C                  1.26933700   -0.38304400    2.22728000
 H                  1.49806000   -1.44091300    2.32984700
 H                  1.11022500    0.15063200    3.16139300
 C                  2.68186300    1.59745400    1.32786000
 C                  2.19166900    2.83512200    1.47461600
 H                  1.12685300    3.03357300    1.48272800
 H                  2.86169400    3.68119100    1.62123200
 Ir                -0.26733200    0.15802900    0.64271300
 P                 -0.41043400    1.46771800   -1.33889900
 P                 -2.52702000   -0.40793400    0.20011000
 C                  0.73092300    1.04375400   -2.72642700
 C                  2.11041400    1.00640500   -2.45917500
 C                  3.02824200    0.74854200   -3.47904700
 C                  2.58119900    0.50803000   -4.78141100
 C                  1.21276900    0.53388700   -5.05506300
 C                  0.29403800    0.80404500   -4.03683500
 C                 -0.25963600    3.31325100   -1.23671900
 C                  0.68756200    4.03916100   -1.97517000
 C                  0.74098900    5.43307600   -1.88805700
 C                 -0.15043800    6.12210900   -1.06506900
 C                 -1.09511400    5.40832400   -0.32312300
 C                 -1.14784000    4.01644100   -0.40316100
 C                 -2.15914800    1.29043800   -1.98161400
 C                 -2.79073300   -0.05664200   -1.60811900
 C                 -3.90640600    0.45472200    1.08230700
 C                 -4.83064800    1.28615200    0.43351600
 C                 -5.87282900    1.88530000    1.14885400
 C                 -6.00798600    1.65641700    2.51789100
 C                 -5.09232700    0.82732900    3.17316300
 C                 -4.04775400    0.23792700    2.46336300
 C                 -3.03999300   -2.16758900    0.42451300
 C                 -4.08281000   -2.71951200   -0.33837700
 C                 -4.50208200   -4.03292500   -0.12022300
 C                 -3.89744600   -4.80812500    0.87314400
 C                 -2.86790500   -4.26476500    1.64420300
 C                 -2.43776800   -2.95453300    1.41714300
 H                 -3.85149800   -0.06971500   -1.87681900
 H                 -2.29315400   -0.87355400   -2.13761100
 H                 -2.71425300    2.11182700   -1.51839400
 H                 -2.20319000    1.46170600   -3.06097800
 H                 -3.34048100   -0.39793300    2.98733200
 H                 -5.18776600    0.64398500    4.24013900
 H                 -6.81980500    2.11972600    3.07235400
 H                 -6.57947900    2.52679400    0.62860000
 H                 -4.75805900    1.47457000   -0.63242600
 H                 -4.57651600   -2.12841200   -1.10402000
 H                 -5.30495900   -4.44835500   -0.72359900
 H                 -4.22834000   -5.82894500    1.04502400
 H                 -2.39327400   -4.85971600    2.42007300
 H                 -1.62623900   -2.54428900    2.01031800
 H                  0.85375700    0.34675800   -6.06368400
 H                  3.29434200    0.30441400   -5.57572000
 H                  4.09149100    0.73570000   -3.25443100
 H                  2.46987500    1.19852200   -1.45331600
 H                 -0.76190200    0.81921800   -4.28378600
 H                  1.38546300    3.52759100   -2.62800700
 H                 -1.86373500    3.47715000    0.20669500
 H                 -1.78961600    5.93310600    0.32767200
 H                 -0.10895200    7.20624300   -0.99948300
 H                  1.48092600    5.97654800   -2.46998200
 H                 -0.21772900   -0.75183400    2.04870400
 Cl                -1.02325900    2.02219400    2.39227000
 B                  0.27568100   -1.51555900   -0.43631800
 O                  1.15687600   -2.46737700    0.06645500
 O                 -0.15088400   -1.88205100   -1.70725500
 C                  1.52003700   -3.40420800   -0.98474500
 C                  0.36043600   -3.20661900   -2.04062200
 C                  2.90392600   -2.98536800   -1.49831800
 C                  1.60582800   -4.80214700   -0.37178200
 C                  0.81282800   -3.19394400   -3.50078900
 C                 -0.79785300   -4.19788900   -1.87829300
 H                  3.61164800   -2.99378200   -0.66192000
 H                  3.27656500   -3.67491000   -2.26371200
 H                  2.89016000   -1.97568100   -1.91964000
 H                  1.83232700   -5.55351200   -1.13700600
 H                  2.41116500   -4.82739300    0.37092900
 H                  0.67668700   -5.08540900    0.12933900
 H                  1.23780500   -4.16406900   -3.78384100
 H                 -0.04943000   -3.00500300   -4.15006600
 H                  1.55607100   -2.41806300   -3.69606400
 H                 -1.62442200   -3.89381100   -2.52926700
 H                 -0.49700800   -5.21108300   -2.16686300
 H                 -1.16968700   -4.22597300   -0.85123900
 H                  2.41809900   -0.33802400    0.45836800
 C                  4.18769300    1.36516500    1.34295800
 H                  4.70415300    2.33226600    1.30002800
 H                  4.48647200    0.80536600    0.44424700
 C                  4.68636200    0.58408100    2.58523900
 H                  4.19724000   -0.39430600    2.62441900
 H                  4.35980400    1.13259700    3.48145100
 C                  6.18601300    0.44960500    2.60995100
 H                  6.71962300    1.39810500    2.70569900
 C                  6.93224700   -0.66429800    2.51517400
 C                  6.38512700   -2.06367100    2.36868300
 H                  6.70618900   -2.69594600    3.20908900
 H                  5.29381300   -2.10187900    2.31900700
 H                  6.78015400   -2.53836600    1.45901700
 C                  8.44089700   -0.58867700    2.55550400
 H                  8.84473200   -1.17884700    3.39110100
 H                  8.88372900   -1.00797100    1.64024300
 H                  8.79756400    0.44122900    2.66446500
 
98
2-TS2B-2  SCF Done:  E(RM06) =    -1925.54122644
 C                  0.24271000   -0.28701900    2.84652900
 C                  0.47445000   -0.32049600    4.24069200
 C                 -0.48858300    0.15230000    5.10596800
 C                 -1.69026100    0.66687400    4.56790500
 C                 -1.86401300    0.68733200    3.19836400
 N                 -0.93473900    0.22068800    2.32776600
 H                 -0.32816700    0.13350300    6.18006200
 H                  1.41554100   -0.72390700    4.60395200
 H                 -2.47269800    1.05604600    5.21170500
 H                 -2.76371200    1.09884700    2.75559300
 C                  1.14621400   -0.71289200    1.84632500
 H                  2.11644300   -1.13714700    2.08114500
 N                  0.71361100   -0.54009000    0.59912900
 C                  1.61128500   -0.86268300   -0.53817300
 H                  0.93934400   -1.04205900   -1.38424700
 C                  2.40323100   -2.16298000   -0.32893100
 C                  3.70029100   -2.17313500    0.20680300
 C                  1.80897100   -3.38153600   -0.66932900
 C                  4.38748800   -3.37250000    0.42033400
 H                  4.18875200   -1.23405400    0.45121200
 C                  2.47285800   -4.60170100   -0.47250800
 H                  0.80921100   -3.38607100   -1.09853700
 C                  3.75817600   -4.57835300    0.07613100
 H                  4.28599500   -5.51759200    0.23387800
 C                  2.51428300    0.30950200   -0.93485100
 C                  2.92724500    0.40072600   -2.27236200
 C                  2.98608100    1.25208600   -0.01753400
 C                  3.80302200    1.40353600   -2.69826700
 H                  2.56244900   -0.32851100   -2.99368900
 C                  3.87747900    2.26307400   -0.41171200
 H                  2.65902100    1.21044900    1.01720200
 C                  4.27400100    2.32521900   -1.75131700
 H                  4.96011700    3.10928100   -2.06801800
 C                  1.80779700   -5.90374100   -0.85570700
 H                  2.43778700   -6.76387100   -0.60657600
 H                  0.84797800   -6.02992800   -0.33886300
 H                  1.59858800   -5.94354600   -1.93272800
 C                  5.78287800   -3.37748200    1.00118000
 H                  6.12458200   -2.36299100    1.23096200
 H                  5.82811500   -3.96511000    1.92720300
 H                  6.50444000   -3.82383000    0.30463500
 C                  4.41672500    3.24520300    0.60330200
 H                  3.68272000    3.45204300    1.39009900
 H                  5.31670900    2.85239100    1.09693900
 H                  4.69357400    4.19627800    0.13527500
 C                  4.21987300    1.50992300   -4.14711000
 H                  3.71289100    2.34645100   -4.64701200
 H                  5.29808200    1.68631300   -4.24231600
 H                  3.97590600    0.59817300   -4.70252200
 Fe                -1.03769900    0.09753700    0.44080800
 C                 -2.29876000   -1.48782900   -0.02831800
 C                 -3.11137400   -0.32699800    0.22212800
 H                 -3.65982600    0.09307900   -0.62039700
 H                 -3.67681000   -0.27978300    1.15123900
 C                 -2.18350100   -2.59622300    0.92983700
 H                 -1.40408400   -3.31945400    0.67853600
 C                 -2.90847100   -2.83456000    2.03954900
 H                 -3.72533000   -2.19067300    2.35788600
 H                 -2.69164200   -3.69022800    2.67413200
 C                 -2.00399700   -1.84076200   -1.48376400
 H                 -1.07699500   -2.42534500   -1.53555500
 H                 -1.82831600   -0.92585500   -2.07231000
 B                 -1.00948200    2.08745400    0.12779300
 O                 -1.25249200    2.62042800   -1.13855100
 O                 -0.73788000    3.09589500    1.04054900
 C                 -0.90706500    4.03526700   -1.12315600
 C                 -1.00983700    4.38086200    0.41070000
 C                  0.51353300    4.16356100   -1.68634400
 C                 -1.89097800    4.78004200   -2.02473600
 C                  0.01201300    5.39670600    0.91817300
 C                 -2.42070300    4.79959200    0.84861700
 H                  0.54060100    3.72516000   -2.68990800
 H                  0.82581300    5.21112100   -1.76477700
 H                  1.23972500    3.62740000   -1.06907100
 H                 -1.70910300    5.86108500   -1.99685600
 H                 -1.76530800    4.44684900   -3.06117700
 H                 -2.92915100    4.59534000   -1.73651000
 H                 -0.12253600    6.36877500    0.42880900
 H                 -0.11831300    5.54356300    1.99633300
 H                  1.03770500    5.06071900    0.74661900
 H                 -2.45959600    4.83007600    1.94299100
 H                 -2.68842500    5.79280200    0.47114700
 H                 -3.17521100    4.08420000    0.50443600
 H                 -2.31603600    0.99147600    0.36740900
 C                 -3.11096200   -2.67424600   -2.19435200
 H                 -3.31866800   -3.56393300   -1.59073800
 H                 -2.68296000   -3.03551500   -3.14290400
 C                 -4.37082700   -1.91376400   -2.50822800
 H                 -4.22636500   -1.07426500   -3.19314500
 C                 -5.62443400   -2.14520700   -2.08150300
 C                 -6.02652300   -3.25189400   -1.13667600
 H                 -6.68647700   -3.97395800   -1.63978300
 H                 -5.17725700   -3.80070300   -0.72262900
 H                 -6.60179200   -2.84510300   -0.29315000
 C                 -6.77122100   -1.27977500   -2.55033800
 H                 -7.54023600   -1.88147000   -3.05681300
 H                 -7.27235200   -0.79085000   -1.70226400
 H                 -6.44084000   -0.49984300   -3.24502100
 
 98
2-TS2D  SCF Done:  E(RM06) =    -1925.54083104
 C                 -0.04840600   -0.57971900    2.69529700
 C                 -0.07043300   -0.68655200    4.10336700
 C                 -0.10322000   -1.93289500    4.69423500
 C                 -0.11510900   -3.07699600    3.86699400
 C                 -0.10611000   -2.91836500    2.49393500
 N                 -0.07443300   -1.70606100    1.89304600
 H                 -0.11830500   -2.03403300    5.77557400
 H                 -0.05663800    0.22286900    4.69754700
 H                 -0.14174100   -4.07614200    4.29007600
 H                 -0.13563100   -3.77515800    1.83015800
 C                 -0.02587500    0.62580300    1.95173100
 H                 -0.01931700    1.60281200    2.42228800
 N                 -0.03029800    0.44922600    0.63369500
 C                 -0.13409900    1.60462000   -0.28796900
 H                  0.13644600    1.19804000   -1.26921800
 C                  0.87710400    2.71895300    0.01077500
 C                  0.61356300    3.73352400    0.94281900
 C                  2.09185600    2.74066000   -0.68201700
 C                  1.55075000    4.73859600    1.20432800
 H                 -0.34551100    3.76048200    1.45325000
 C                  3.04978000    3.73870100   -0.44838400
 H                  2.29230600    1.97497800   -1.42885200
 C                  2.76311100    4.72631200    0.49909600
 H                  3.49310000    5.51292900    0.68395100
 C                 -1.56034600    2.15561500   -0.42553000
 C                 -1.86136200    2.88978700   -1.58509100
 C                 -2.55102200    1.99620300    0.54408400
 C                 -3.11772500    3.46696900   -1.77732000
 H                 -1.09633300    3.01628600   -2.34893200
 C                 -3.82294900    2.57471100    0.38447900
 H                 -2.34899500    1.41107200    1.43584900
 C                 -4.08993000    3.30229000   -0.77695400
 H                 -5.07412400    3.74799300   -0.91295900
 C                  4.36447100    3.73669100   -1.19357700
 H                  4.78006100    4.74690600   -1.27693300
 H                  5.11262700    3.11916700   -0.67774900
 H                  4.25240300    3.33090600   -2.20542300
 C                  1.26561400    5.82419100    2.21646700
 H                  0.23928900    5.76158600    2.59269900
 H                  1.94176100    5.75223800    3.07874000
 H                  1.40566200    6.82255200    1.78353000
 C                 -4.86748500    2.42167500    1.46656300
 H                 -4.87066800    1.40662900    1.88059800
 H                 -4.67667500    3.10786400    2.30340600
 H                 -5.87223000    2.63899300    1.08864000
 C                 -3.43468400    4.25056400   -3.03010700
 H                 -4.27901600    3.80886500   -3.57497900
 H                 -3.71373600    5.28567600   -2.79398200
 H                 -2.57729800    4.28248700   -3.71029200
 Fe                 0.06982500   -1.31340000    0.04529400
 C                  2.04210100   -1.84919700   -0.41300100
 C                  1.17744700   -2.95461700   -0.71839400
 H                  0.98818000   -3.15938900   -1.77369200
 H                  1.26265200   -3.86750100   -0.12994400
 C                  3.02356300   -1.82796800    0.68508900
 C                  3.23563300   -2.84493300    1.54848200
 H                  2.70862000   -3.79283500    1.48696400
 H                  3.96386000   -2.75476500    2.35166700
 C                  3.88353100   -0.57596300    0.79879400
 H                  4.05645700   -0.35152500    1.85865200
 H                  3.35047200    0.28627500    0.38109900
 B                 -1.79051800   -1.88698500   -0.46166800
 O                 -2.17409500   -1.90952300   -1.80145100
 O                 -2.84039400   -2.26497100    0.36089600
 C                 -3.61599100   -2.10967900   -1.86962700
 C                 -3.92348400   -2.77047800   -0.47166900
 C                 -4.26031200   -0.73002300   -2.04948300
 C                 -3.92176400   -2.98655200   -3.08336900
 C                 -5.25296600   -2.36291800    0.16087500
 C                 -3.79931100   -4.30088100   -0.47846000
 H                 -3.84585800   -0.25624500   -2.94596800
 H                 -5.34644200   -0.80364500   -2.17560800
 H                 -4.05093400   -0.07537600   -1.19907000
 H                 -4.99194700   -3.21859100   -3.14106800
 H                 -3.64526700   -2.45465100   -4.00076800
 H                 -3.36377700   -3.92627700   -3.05922200
 H                 -6.09861100   -2.67894900   -0.46154200
 H                 -5.35860600   -2.84510800    1.13929100
 H                 -5.31669700   -1.28219700    0.31029100
 H                 -3.83432200   -4.66563800    0.55392300
 H                 -4.61596200   -4.77497200   -1.03426200
 H                 -2.84929700   -4.62377500   -0.91747900
 H                 -0.33384100   -2.74734700   -0.42676000
 C                  5.27286800   -0.70029100    0.11542700
 H                  5.79607200   -1.56284200    0.54041000
 H                  5.85667000    0.18880200    0.40123000
 C                  5.22904200   -0.77159900   -1.38805600
 H                  4.82674500    0.12462600   -1.86693100
 C                  5.62602200   -1.76742500   -2.19896400
 C                  6.20419400   -3.08268000   -1.73600400
 H                  7.23370000   -3.20687300   -2.10289000
 H                  6.21591500   -3.19265900   -0.64905300
 H                  5.62628700   -3.92160500   -2.14881500
 C                  5.51993600   -1.62960200   -3.70027400
 H                  6.50369700   -1.74055100   -4.17969900
 H                  4.87943500   -2.41547000   -4.12642600
 H                  5.10758700   -0.65873000   -3.99629700
 H                  2.28591300   -1.19025200   -1.24857000

102
TS2D  SCF Done:  E(RM06) =    -3054.60394730
 C                  1.32916900   -0.20535500   -2.13379100
 C                  0.16871600    0.14107700   -2.90721000
 H                  0.03450400    1.18695700   -3.16505300
 H                 -0.17782100   -0.56415900   -3.65904100
 C                  2.20548600   -1.36754800   -2.44962600
 C                  1.89696700   -2.35680600   -3.30547100
 H                  0.94158700   -2.42226500   -3.81378800
 H                  2.60458900   -3.15922000   -3.50490500
 Ir                -0.49256700   -0.32962800   -0.77422600
 P                  0.36097300   -1.00938600    1.35585500
 P                 -2.58988800   -0.25084600    0.30175000
 C                  1.41588900    0.14360600    2.35284100
 C                  2.72152200    0.40929100    1.90870800
 C                  3.58573200    1.20576400    2.66117900
 C                  3.15746700    1.75567800    3.87289700
 C                  1.85832000    1.50792500    4.31841400
 C                  0.99282000    0.71035500    3.56376600
 C                  1.30558400   -2.58552400    1.57293800
 C                  1.69065000   -2.98763700    2.86512500
 C                  2.39124900   -4.17806700    3.05609700
 C                  2.72457200   -4.97864500    1.95878300
 C                  2.34987200   -4.58319500    0.67450800
 C                  1.64115900   -3.39293900    0.47880800
 C                 -1.14336600   -1.31604300    2.41777400
 C                 -2.25828400   -0.30111500    2.12924600
 C                 -3.82246400   -1.59670300   -0.01648900
 C                 -4.20745000   -2.52600200    0.95997000
 C                 -5.16703800   -3.50253500    0.67360200
 C                 -5.75779900   -3.56001300   -0.58813100
 C                 -5.38143300   -2.63629700   -1.56808500
 C                 -4.42002000   -1.66785600   -1.28596200
 C                 -3.66189800    1.22686800    0.02795600
 C                 -4.53776800    1.68212400    1.02739700
 C                 -5.40722000    2.74574200    0.77717800
 C                 -5.42767900    3.35727300   -0.47892500
 C                 -4.56799200    2.90506100   -1.48214000
 C                 -3.68505500    1.85256700   -1.22767200
 H                 -3.15924400   -0.53964100    2.70262700
 H                 -1.94230600    0.71097200    2.40100700
 H                 -1.46814800   -2.33008700    2.16086200
 H                 -0.88211900   -1.32532300    3.48020100
 H                 -4.13620900   -0.96240400   -2.06138300
 H                 -5.83346200   -2.67276000   -2.55580200
 H                 -6.50488400   -4.31779800   -0.80881900
 H                 -5.45036700   -4.21518300    1.44384900
 H                 -3.76853600   -2.50704200    1.95189600
 H                 -4.55456600    1.20774000    2.00401100
 H                 -6.07351400    3.09098200    1.56338200
 H                 -6.11033600    4.17999300   -0.67416700
 H                 -4.57672900    3.37439600   -2.46237500
 H                 -3.00826100    1.52007100   -2.00903700
 H                  1.51179800    1.93402100    5.25641100
 H                  3.83119200    2.37069200    4.46360600
 H                  4.59546000    1.38886700    2.30318700
 H                  3.07476300   -0.01784300    0.97532100
 H                 -0.01272400    0.54229200    3.93381100
 H                  1.45348000   -2.36832500    3.72584200
 H                  1.32965900   -3.10397500   -0.51788200
 H                  2.60357400   -5.20075500   -0.18326000
 H                  3.27374500   -5.90484300    2.10776400
 H                  2.68081600   -4.47767000    4.06006300
 H                 -1.22780400    0.12181600   -2.19541000
 Cl                -1.04331900   -2.77811000   -1.59866500
 B                 -0.20787500    1.66213400   -0.32215100
 O                  0.25154200    2.58406400   -1.25989700
 O                 -0.43799500    2.29387800    0.89415800
 C                  0.56927100    3.83778000   -0.59734100
 C                 -0.24872400    3.73280700    0.74944900
 C                  2.09071400    3.86154800   -0.39794200
 C                  0.15790400    4.98644000   -1.51833500
 C                  0.48130600    4.25658900    1.98588900
 C                 -1.63986200    4.37281700    0.67827800
 H                  2.57765100    3.76245200   -1.37443300
 H                  2.42619400    4.80150500    0.05376700
 H                  2.42729700    3.03403900    0.23415300
 H                  0.33811700    5.95663700   -1.04109200
 H                  0.75273200    4.95016200   -2.43798400
 H                 -0.89724200    4.92778600   -1.79755600
 H                  0.67295200    5.33224200    1.89367500
 H                 -0.14280200    4.10404800    2.87340000
 H                  1.43229900    3.74694900    2.15192900
 H                 -2.20315000    4.10551500    1.57843100
 H                 -1.57319000    5.46555800    0.63334100
 H                 -2.20572100    4.02390500   -0.18842600
 H                  1.88355700    0.65078000   -1.75904700
 C                  3.58536700   -1.33439800   -1.81383300
 H                  4.01465700   -2.34357100   -1.81906900
 H                  3.50966000   -1.03157000   -0.76266300
 C                  4.56863600   -0.37696000   -2.53565300
 H                  4.16124200    0.63942400   -2.53772900
 H                  4.62518100   -0.69156500   -3.58886100
 C                  5.94706500   -0.41866300   -1.93078700
 H                  6.39759100   -1.41406800   -1.91943600
 C                  6.67255800    0.58487200   -1.40821300
 C                  6.23166700    2.02660000   -1.33451900
 H                  6.92436700    2.67169400   -1.89414900
 H                  5.22668500    2.19493800   -1.72944900
 H                  6.25080700    2.38530200   -0.29531900
 C                  8.04977300    0.32775200   -0.84172100
 H                  8.81157600    0.92313300   -1.36591600
 H                  8.10406000    0.62171800    0.21670200
 H                  8.33386800   -0.72747100   -0.91567200

 102
TS2A-7  SCF Done:  E(RM06) =    -3054.59915778
 Ir                 0.16520700    0.19210300   -0.48588800
 P                  2.39167300    0.78852000    0.03000000
 P                 -0.26381500    0.59403100    1.80802600
 C                  2.92906400    2.53135300   -0.28751800
 C                  2.85679500    3.02596300   -1.60042300
 C                  3.30242900    4.31222300   -1.90158600
 C                  3.81067000    5.13508600   -0.89212300
 C                  3.87493300    4.65952500    0.41758200
 C                  3.44138200    3.36425700    0.71830000
 C                  3.80552300   -0.14615400   -0.70760300
 C                  3.80263200   -0.42485400   -2.08368000
 C                  4.88407600   -1.07659900   -2.68072600
 C                  5.98269500   -1.46445400   -1.90992300
 C                  5.99579600   -1.19032700   -0.54066000
 C                  4.91751700   -0.53279100    0.05677500
 C                  2.56485200    0.53623800    1.86431500
 C                  1.35028800    1.10310200    2.60997500
 C                 -0.93118500   -0.82810200    2.78162100
 C                 -0.60421100   -1.04797200    4.12910900
 C                 -1.20115800   -2.08764900    4.84601800
 C                 -2.15039900   -2.90998700    4.23507400
 C                 -2.49364000   -2.69302500    2.89855600
 C                 -1.88128500   -1.66677500    2.17538600
 C                 -1.40511800    1.96613400    2.31354300
 C                 -2.66459500    1.70587100    2.87621600
 C                 -3.51354600    2.75408900    3.24194800
 C                 -3.11662500    4.07846100    3.05398000
 C                 -1.86898700    4.34893000    2.48651500
 C                 -1.02391900    3.30413500    2.11094100
 H                  1.38012100    0.81148600    3.66354200
 H                  1.36821600    2.19681500    2.58826500
 H                  2.62017900   -0.54762200    1.99292800
 H                  3.48861300    0.97386000    2.25502200
 H                 -2.14378100   -1.51443200    1.13312300
 H                 -3.23325200   -3.32495800    2.41396800
 H                 -2.62003800   -3.71298500    4.79691500
 H                 -0.92868800   -2.24740400    5.88593700
 H                  0.10904000   -0.40828300    4.63876400
 H                 -2.99147700    0.68480400    3.04032200
 H                 -4.48296500    2.52940600    3.67930500
 H                 -3.77448400    4.89402500    3.34280800
 H                 -1.55332300    5.37630300    2.32485300
 H                 -0.07609000    3.53889700    1.64074200
 H                  4.26632500    5.29109700    1.21096900
 H                  4.15079000    6.14043000   -1.12628000
 H                  3.24233900    4.67599200   -2.92395100
 H                  2.44627900    2.40646800   -2.39081000
 H                  3.51253800    3.01748600    1.74392300
 H                  2.95540000   -0.13135300   -2.69402000
 H                  4.95431800   -0.32693100    1.12142000
 H                  6.84704400   -1.48564100    0.06730300
 H                  6.82304700   -1.97439000   -2.37338900
 H                  4.86509200   -1.28226000   -3.74779300
 H                 -1.42209200   -0.28766400   -0.76144600
 C                 -2.31788600    0.11186700   -2.87917700
 C                 -2.24915400    0.63550200   -4.11035700
 H                 -3.11572700    1.06796700   -4.60136600
 H                 -1.32173400    0.64338500   -4.67536500
 C                 -1.12268100   -0.59124000   -2.30695100
 H                 -1.30112600   -1.64803700   -2.11588100
 C                  0.24115500   -0.25670600   -2.61843000
 H                  0.41638200    0.64326300   -3.20290300
 H                  0.90264200   -1.08791400   -2.84785800
 C                 -3.58937000    0.04257400   -2.05885500
 H                 -3.43521300    0.63240400   -1.14371900
 H                 -3.72632000   -0.99524100   -1.71778800
 C                 -4.87959500    0.51794400   -2.75089500
 H                 -5.04353200   -0.06494600   -3.66320100
 H                 -4.74127800    1.56256800   -3.06622500
 C                 -6.06846000    0.44469400   -1.82864200
 H                 -5.97994500    1.06673800   -0.93510500
 C                 -7.19362300   -0.27760900   -1.96387100
 C                 -7.50196600   -1.19491100   -3.12256300
 H                 -8.41584300   -0.87048300   -3.64091500
 H                 -6.69919500   -1.24765200   -3.86238400
 H                 -7.69778900   -2.21602800   -2.76502200
 C                 -8.28241000   -0.21245000   -0.91797800
 H                 -9.23101400    0.13270400   -1.35462700
 H                 -8.48318600   -1.20653700   -0.49238400
 H                 -8.02202500    0.46280200   -0.09583700
 Cl                -0.56893900    2.60996700   -1.18021400
 B                  0.66798300   -1.77304400   -0.11680000
 O                  1.69685600   -2.23996200    0.69733000
 O                  0.04127000   -2.84959600   -0.74245300
 C                  1.70173000   -3.69580500    0.71629200
 C                  0.83442800   -4.05322100   -0.55310600
 C                  3.15301100   -4.17384400    0.66208800
 C                  1.07038300   -4.13613000    2.04203600
 C                  1.66420400   -4.24462300   -1.83013300
 C                 -0.11732200   -5.23580100   -0.37702500
 H                  3.68152000   -3.84582000    1.56433500
 H                  3.20051400   -5.26858800    0.62701900
 H                  3.68693300   -3.77480200   -0.20328900
 H                  1.09887200   -5.22547300    2.15645000
 H                  1.63433400   -3.69419100    2.87064500
 H                  0.03276500   -3.80491200    2.12681700
 H                  2.25264800   -5.16809100   -1.79656400
 H                  0.98698300   -4.30528800   -2.68918900
 H                  2.34754200   -3.40581800   -1.99652900
 H                 -0.69518300   -5.38239900   -1.29658600
 H                  0.43728300   -6.16038100   -0.17920900
 H                 -0.82280600   -5.07181000    0.44163700
 
  102
TS2A-8  SCF Done:  E(RM06) =    -3054.59997427
  Ir                 0.26581200    0.21005200   -0.59241700
 P                  2.46842200    0.23149400    0.25378500
 P                 -0.33425200    1.12470000    1.50648500
 C                  3.55451300    1.67195500   -0.16466500
 C                  3.81507400    1.94286500   -1.51849200
 C                  4.67089800    2.98047000   -1.88517800
 C                  5.26676000    3.78024100   -0.90562500
 C                  5.00459400    3.52999300    0.44130900
 C                  4.15768700    2.48001600    0.81079500
 C                  3.61095700   -1.17883100   -0.09571800
 C                  3.74046600   -1.65029500   -1.41210300
 C                  4.63518200   -2.67873500   -1.71563300
 C                  5.41107800   -3.25521200   -0.70695200
 C                  5.29067900   -2.79232500    0.60497600
 C                  4.39978800   -1.75985100    0.90908300
 C                  2.29248300    0.25158400    2.10410000
 C                  1.22378800    1.26165600    2.54140800
 C                 -1.55430500    0.18678500    2.53192700
 C                 -1.58537100    0.29121700    3.93271900
 C                 -2.57289500   -0.35987800    4.67393800
 C                 -3.55876300   -1.10888900    4.02654900
 C                 -3.54799100   -1.20666000    2.63390300
 C                 -2.54914500   -0.56887200    1.89258200
 C                 -1.03720400    2.83842800    1.58255900
 C                 -2.40963800    3.04626100    1.79358200
 C                 -2.93985800    4.33851300    1.82509000
 C                 -2.10663500    5.44451800    1.65200800
 C                 -0.74138200    5.24899000    1.43097000
 C                 -0.21222100    3.95847200    1.38562900
 H                  0.99959000    1.13507700    3.60423800
 H                  1.59549500    2.28261500    2.41776900
 H                  1.98698400   -0.76449100    2.36624200
 H                  3.24173100    0.46113400    2.60680900
 H                 -2.54007700   -0.66135600    0.81144000
 H                 -4.31232100   -1.78388600    2.12054400
 H                 -4.33131600   -1.60962500    4.60405500
 H                 -2.57593700   -0.27311700    5.75727200
 H                 -0.85130600    0.89319700    4.45903900
 H                 -3.07527600    2.20215800    1.93993300
 H                 -4.00508400    4.47592800    1.99215800
 H                 -2.51731100    6.45035400    1.68310500
 H                 -0.08411600    6.10166500    1.28178700
 H                  0.84413500    3.83419600    1.17676700
 H                  5.46047100    4.14661500    1.21168600
 H                  5.92762200    4.59406900   -1.19224500
 H                  4.86330600    3.17168000   -2.93761800
 H                  3.34320200    1.34409100   -2.29032600
 H                  3.98069500    2.30446500    1.86661000
 H                  3.14365600   -1.21357200   -2.20558200
 H                  4.32760400   -1.41623700    1.93557700
 H                  5.89100200   -3.23273900    1.39685600
 H                  6.10505600   -4.05781400   -0.94201300
 H                  4.72286700   -3.02951900   -2.74060300
 H                 -1.33422500    0.14379400   -1.12125400
 C                 -1.71679800    0.43385400   -3.40363700
 C                 -1.26027600    0.78973500   -4.61242200
 H                 -1.86949100    1.38715100   -5.28737900
 H                 -0.27910100    0.49694500   -4.97409900
 C                 -0.91006500   -0.47819000   -2.53053200
 H                 -1.42804700   -1.39562400   -2.25939700
 C                  0.52260100   -0.59793800   -2.59829900
 H                  1.05626300    0.10330700   -3.23519400
 H                  0.92476600   -1.60770800   -2.59500800
 C                 -3.11654700    0.80126300   -2.95656900
 H                 -3.50163800    1.58933700   -3.61441400
 H                 -3.08644000    1.22134700   -1.94231100
 C                 -4.10879700   -0.39038200   -2.97685300
 H                 -3.77560300   -1.16604100   -2.27990800
 H                 -4.07532000   -0.83731000   -3.98248200
 C                 -5.51856600    0.04733300   -2.67875300
 H                 -5.88876600    0.83330900   -3.34115000
 C                 -6.35719700   -0.39267100   -1.72545000
 C                 -6.03865500   -1.47204100   -0.71966100
 H                 -6.74588700   -2.30873200   -0.81415500
 H                 -5.02835300   -1.87682500   -0.82089800
 H                 -6.15087000   -1.08842900    0.30444400
 C                 -7.74717100    0.18548700   -1.59476700
 H                 -8.51359600   -0.59488200   -1.70971200
 H                 -7.90081400    0.62409600   -0.59805900
 H                 -7.94001800    0.96345700   -2.34118900
 Cl                 0.41652600    2.58742300   -1.67648800
 B                  0.07597100   -1.72476000    0.09384300
 O                  0.80286300   -2.32952700    1.11586900
 O                 -0.78188100   -2.65852500   -0.48631900
 C                  0.35664000   -3.70120400    1.31126100
 C                 -0.44009900   -3.99287500   -0.02124100
 C                  1.58748600   -4.58161300    1.53119700
 C                 -0.51210700   -3.72214500    2.57442100
 C                  0.41370100   -4.64115700   -1.11994400
 C                 -1.73338400   -4.78739600    0.15759200
 H                  2.09588000   -4.27813400    2.45327800
 H                  1.29877100   -5.63362300    1.64009800
 H                  2.30479700   -4.50099800    0.71151800
 H                 -0.83515900   -4.73955800    2.82141400
 H                  0.07468900   -3.34014400    3.41712200
 H                 -1.39809300   -3.09139400    2.47022200
 H                  0.67242600   -5.67692300   -0.87410600
 H                 -0.15525000   -4.64692400   -2.05617600
 H                  1.34096300   -4.08527000   -1.29147500
 H                 -2.22858800   -4.90629800   -0.81277100
 H                 -1.52792400   -5.78871000    0.55338400
 H                 -2.43059400   -4.28388300    0.83223400

102
TS2B-7  SCF Done:  E(RM06) =    -3054.59444736
 C                 -1.45886500    0.48709600   -2.13779100
 C                 -0.30765600    0.07962100   -2.91286600
 H                 -0.41118500   -0.81906300   -3.51911400
 H                  0.32794300    0.84834800   -3.34252900
 C                 -1.75552200    1.94532700   -2.00062000
 H                 -2.28065900    2.23985400   -1.09412800
 C                 -1.51558100    2.88571700   -2.92323700
 H                 -1.02275000    2.66508000   -3.86779700
 H                 -1.81115900    3.92038100   -2.76224000
 C                 -2.73021000   -0.35059700   -2.36645700
 H                 -2.45082500   -1.40366500   -2.43676000
 H                 -3.12582300   -0.05151300   -3.35108500
 C                 -3.87271100   -0.20678600   -1.34332700
 H                 -4.20105900    0.83581600   -1.28339000
 H                 -3.48694400   -0.47809800   -0.35129500
 C                 -5.02480400   -1.12028800   -1.67452200
 H                 -4.78746900   -2.18332300   -1.59387100
 C                 -6.26940900   -0.79898400   -2.06693800
 C                 -6.78361500    0.60857500   -2.25047700
 H                 -7.63795100    0.80098400   -1.58519400
 H                 -6.02914100    1.37575100   -2.05833100
 H                 -7.15434300    0.75271900   -3.27551300
 C                 -7.28810300   -1.87518700   -2.36322600
 H                 -8.17342800   -1.77200000   -1.71860900
 H                 -7.65150200   -1.80319000   -3.39885700
 H                 -6.87755300   -2.88008400   -2.21698000
 Ir                 0.11191300   -0.30745500   -0.71008800
 P                 -0.75321000    0.08832000    1.51835200
 P                  1.94924400   -1.32767500    0.43226200
 C                 -1.96024400   -1.05893100    2.34912600
 C                 -2.48277200   -2.18570200    1.70255400
 C                 -3.37381100   -3.03485200    2.36962400
 C                 -3.75034000   -2.77026300    3.68560000
 C                 -3.23198800   -1.64782600    4.34021200
 C                 -2.34749700   -0.79813500    3.67778000
 C                 -1.48826200    1.71137100    2.02075400
 C                 -2.77276100    2.04383800    1.55901500
 C                 -3.39617200    3.22435700    1.96607000
 C                 -2.75099400    4.08888700    2.85367800
 C                 -1.47944300    3.76282100    3.32846500
 C                 -0.84964600    2.58595100    2.91220300
 C                  0.73451700   -0.10314000    2.62529600
 C                  1.49575000   -1.37619700    2.23552000
 C                  3.63093900   -0.54006300    0.38495500
 C                  4.20137000    0.09962500    1.49592900
 C                  5.50686500    0.59883700    1.43827100
 C                  6.26192500    0.46452400    0.27237200
 C                  5.69862700   -0.15940000   -0.84419000
 C                  4.39414100   -0.65000700   -0.79047300
 C                  2.43359700   -3.06178400    0.02129300
 C                  2.85752200   -3.94746100    1.02394300
 C                  3.30739500   -5.22880000    0.69412500
 C                  3.35156800   -5.63484100   -0.64050200
 C                  2.93675900   -4.75673100   -1.64524700
 C                  2.47186300   -3.48283500   -1.31690900
 H                  2.37637300   -1.51417000    2.86983000
 H                  0.85632500   -2.25670400    2.36822300
 H                  1.36266100    0.78060300    2.48332600
 H                  0.42618800   -0.14771700    3.67458400
 H                  3.97887200   -1.13841300   -1.66711200
 H                  6.27462100   -0.26648300   -1.75950400
 H                  7.27970500    0.84322000    0.23258500
 H                  5.93254700    1.08413100    2.31276200
 H                  3.64444900    0.21021100    2.42003400
 H                  2.84698000   -3.64834800    2.06731500
 H                  3.62647500   -5.90482100    1.48313100
 H                  3.70426200   -6.63040300   -0.89697700
 H                  2.95992500   -5.06819100   -2.68622600
 H                  2.12207500   -2.82028900   -2.10086700
 H                 -3.52054200   -1.43068900    5.36550300
 H                 -4.44322700   -3.43036900    4.20114800
 H                 -3.76950600   -3.90491300    1.85191100
 H                 -2.18057600   -2.41032800    0.68504700
 H                 -1.96771700    0.07684700    4.19776700
 H                 -3.30068700    1.37082700    0.89156300
 H                  0.13883800    2.36080700    3.29491100
 H                 -0.97160200    4.42299700    4.02698000
 H                 -3.23815200    5.00484900    3.17731800
 H                 -4.39005900    3.46168000    1.59583100
 H                  0.88378700   -0.53955700   -2.16339000
 Cl                -0.77404300   -2.81535500   -1.19312600
 B                  1.07440800    1.51675300   -0.65530600
 O                  1.28168500    2.32846800    0.45330400
 O                  1.64290500    2.09069000   -1.78497700
 C                  1.79181700    3.62372700    0.01989400
 C                  2.34676300    3.31150900   -1.42807700
 C                  0.61180400    4.60388900    0.02556700
 C                  2.84152600    4.08902700    1.02951500
 C                  2.03180200    4.37144600   -2.48518700
 C                  3.84631100    2.99946900   -1.45918300
 H                  0.19854200    4.66752100    1.03643200
 H                  0.92706800    5.60874700   -0.27671100
 H                 -0.18717200    4.27288200   -0.64349900
 H                  3.28658500    5.04165100    0.71962900
 H                  2.36799700    4.24516300    2.00537700
 H                  3.64252000    3.35665600    1.15588200
 H                  2.51199200    5.32579600   -2.23936600
 H                  2.42000600    4.04313000   -3.45614200
 H                  0.95766200    4.53842900   -2.59187800
 H                  4.11240000    2.62105200   -2.45223200
 H                  4.44613600    3.89615700   -1.26644600
 H                  4.11555600    2.23762400   -0.72561900

102
TS2E-7  SCF Done:  E(RM06) =    -3054.57244166
 C                 -2.10405300   -0.96066300   -2.39182300
 C                 -0.69973000   -1.47677700   -2.21749800
 H                 -0.71207100   -2.52093600   -1.88092400
 H                 -0.19634300   -1.46613200   -3.19465300
 C                 -2.62254200    0.07627400   -1.72840100
 C                 -1.77796000    0.79862600   -0.70805400
 H                 -1.70343900    1.85616500   -0.99419100
 H                 -2.28118600    0.79320400    0.26866400
 Ir                 0.25070600   -0.01983600   -0.70097400
 P                  0.89946500    1.58745800    0.93495200
 P                 -0.15995400   -1.42709900    1.06651000
 C                 -0.37091000    2.82688000    1.45474900
 C                 -0.71129700    3.84899200    0.55113300
 C                 -1.65599400    4.81555100    0.89440800
 C                 -2.27994300    4.77634400    2.14491700
 C                 -1.94956100    3.76673400    3.04920700
 C                 -1.00028000    2.79776400    2.70802900
 C                  2.36748400    2.69112900    0.73519100
 C                  2.84513700    3.04270400   -0.53469000
 C                  3.91639900    3.93218100   -0.66350300
 C                  4.52718000    4.47091600    0.47053100
 C                  4.05592900    4.12428300    1.73960500
 C                  2.97866900    3.24694600    1.87234800
 C                  1.29534800    0.58086000    2.44498700
 C                  0.29196300   -0.55664200    2.66193900
 C                  0.71443800   -3.05970600    1.15969800
 C                  0.66050800   -3.79214400    2.36016700
 C                  1.24481500   -5.05478700    2.45293700
 C                  1.87713300   -5.61905900    1.34131200
 C                  1.92368100   -4.90924000    0.14161800
 C                  1.35087200   -3.63588800    0.05262400
 C                 -1.90792900   -1.98715500    1.33412700
 C                 -2.83747600   -1.21714100    2.05265800
 C                 -4.14519300   -1.67110800    2.24094400
 C                 -4.55263200   -2.89212400    1.70046900
 C                 -3.64453800   -3.65529400    0.96318500
 C                 -2.33470500   -3.20865700    0.78392600
 H                  0.70274800   -1.28693200    3.36475600
 H                 -0.63011600   -0.17519400    3.10465200
 H                  2.29094000    0.17745400    2.24254800
 H                  1.35425700    1.20608000    3.34115700
 H                  1.41563900   -3.09603900   -0.88403500
 H                  2.40779300   -5.33980500   -0.73083400
 H                  2.32581200   -6.60628400    1.41112700
 H                  1.19781900   -5.60092900    3.39121500
 H                  0.14495600   -3.38954600    3.22739200
 H                 -2.56087700   -0.25541200    2.47125500
 H                 -4.84436300   -1.06466200    2.81036400
 H                 -5.56918700   -3.24527300    1.85149700
 H                 -3.95025900   -4.60532200    0.53310900
 H                 -1.64010100   -3.82744300    0.22490900
 H                 -2.42460200    3.73052100    4.02613100
 H                 -3.01620400    5.52975200    2.41174900
 H                 -1.90421400    5.59965200    0.18414200
 H                 -0.23375100    3.89258000   -0.42373800
 H                 -0.75374600    2.03202700    3.43604800
 H                  2.37473100    2.62642300   -1.41947300
 H                  2.61770100    3.00655000    2.86793100
 H                  4.52240200    4.54043900    2.62875900
 H                  5.36164300    5.15977500    0.36798500
 H                  4.27159600    4.20116800   -1.65499100
 H                  0.68369500   -1.25131000   -1.65719400
 Cl                 0.57194500    1.46675900   -2.70091700
 B                  2.38195200   -0.53714800   -0.84050600
 O                  3.31825300   -0.35390600    0.16914500
 O                  2.99942900   -1.05761700   -1.96903600
 C                  4.62310900   -0.85620600   -0.24899600
 C                  4.44600600   -1.01610100   -1.81120200
 C                  5.68569900    0.15592300    0.18116100
 C                  4.85421500   -2.17682400    0.49471000
 C                  4.94546800    0.18819700   -2.61960900
 C                  5.02831300   -2.30104700   -2.40076700
 H                  5.69955600    0.23007600    1.27441300
 H                  6.68261100   -0.16329900   -0.14475400
 H                  5.49084800    1.15294500   -0.21971200
 H                  5.84063400   -2.59689900    0.26897900
 H                  4.80469500   -1.99231500    1.57370800
 H                  4.09421000   -2.92261400    0.24847200
 H                  6.03760100    0.27071400   -2.58945800
 H                  4.64167800    0.06587500   -3.66479000
 H                  4.51485800    1.12484500   -2.25394800
 H                  4.81534300   -2.33942300   -3.47491400
 H                  6.11658900   -2.33433300   -2.27354600
 H                  4.59835100   -3.19463200   -1.94057000
 H                 -2.68700100   -1.49010600   -3.15101800
 C                 -4.01990900    0.58826300   -2.03538600
 H                 -4.45108800    0.02518400   -2.87336800
 H                 -3.94205500    1.63471700   -2.37053900
 C                 -5.01242700    0.54101900   -0.84804300
 H                 -4.57727100    1.10124400   -0.00807100
 H                 -5.11685700   -0.49461500   -0.50974100
 C                 -6.34423900    1.14878000   -1.19973600
 H                 -6.29609800    2.20887100   -1.46092100
 C                 -7.55317000    0.56336300   -1.25008600
 C                 -7.82585600   -0.88786300   -0.93577100
 H                 -8.28950400   -1.38910600   -1.79768600
 H                 -6.92831500   -1.44964000   -0.66506400
 H                 -8.54295800   -0.97765200   -0.10668200
 C                 -8.78001800    1.35470800   -1.64072600
 H                 -9.26475600    0.92254300   -2.52845700
 H                 -9.53447300    1.33909900   -0.84034300
 H                 -8.54114800    2.40088600   -1.86072700
 
102
TS2E-8  SCF Done:  E(RM06) =    -3054.57244001
 C                  2.10394200    0.96114500   -2.39182300
 C                  0.69952400    1.47703300   -2.21756900
 H                  0.71166600    2.52121200   -1.88104900
 H                  0.19615400    1.46624400   -3.19473100
 C                  2.62258900   -0.07565800   -1.72831700
 C                  1.77808600   -0.79807500   -0.70795800
 H                  1.70372700   -1.85564200   -0.99404000
 H                  2.28128000   -0.79253100    0.26877800
 Ir                -0.25071300    0.02005700   -0.70096100
 P                 -0.89915900   -1.58717100    0.93520800
 P                  0.15982000    1.42756400    1.06633300
 C                  0.37144200   -2.82640100    1.45495700
 C                  0.71186100   -3.84852100    0.55136100
 C                  1.65670900   -4.81494800    0.89459400
 C                  2.28078100   -4.77560200    2.14503700
 C                  1.95037300   -3.76598000    3.04930200
 C                  1.00094200   -2.79714300    2.70816700
 C                 -2.36702900   -2.69108100    0.73572600
 C                 -2.84338000   -3.04452600   -0.53413400
 C                 -3.91439100   -3.93432800   -0.66274000
 C                 -4.52617400   -4.47159700    0.47145400
 C                 -4.05622800   -4.12309100    1.74049400
 C                 -2.97925000   -3.24537400    1.87306100
 C                 -1.29501100   -0.58045700    2.44516800
 C                 -0.29172900    0.55717600    2.66189300
 C                 -0.71495700    3.05996200    1.15947000
 C                 -0.66075800    3.79265100    2.35977400
 C                 -1.24540700    5.05513500    2.45253100
 C                 -1.87835300    5.61899000    1.34104800
 C                 -1.92518100    4.90891700    0.14151700
 C                 -1.35201700    3.63572200    0.05253900
 C                  1.90770400    1.98805800    1.33364800
 C                  2.83744400    1.21860400    2.05252000
 C                  4.14509500    1.67291300    2.24046100
 C                  4.55228100    2.89370200    1.69929300
 C                  3.64398100    3.65632800    0.96170200
 C                  2.33421400    3.20936300    0.78279800
 H                 -0.70248400    1.28747300    3.36472400
 H                  0.63044800    0.17583100    3.10449000
 H                 -2.29068100   -0.17720100    2.24279900
 H                 -1.35373300   -1.20558400    3.34141500
 H                 -1.41700500    3.09566300   -0.88398400
 H                 -2.40978300    5.33915900   -0.73082300
 H                 -2.32730500    6.60609200    1.41084800
 H                 -1.19819400    5.60148300    3.39067800
 H                 -0.14473600    3.39036200    3.22686600
 H                  2.56107100    0.25705800    2.47167500
 H                  4.84440900    1.06690900    2.81017300
 H                  5.56879100    3.24710200    1.85003400
 H                  3.94948900    4.60618600    0.53109800
 H                  1.63945400    3.82774800    0.22353200
 H                  2.42551200   -3.72964900    4.02617400
 H                  3.01715800   -5.52890700    2.41183600
 H                  1.90495000   -5.59905800    0.18434500
 H                  0.23423000   -3.89221700   -0.42346300
 H                  0.75441100   -2.03138800    3.43616800
 H                 -2.37225700   -2.62931300   -1.41904600
 H                 -2.61935300   -3.00345400    2.86866000
 H                 -4.52350600   -4.53806300    2.62977900
 H                 -5.36042900   -5.16073300    0.36906100
 H                 -4.26860600   -4.20472900   -1.65419500
 H                 -0.68388800    1.25136600   -1.65728900
 Cl                -0.57182200   -1.46661000   -2.70088500
 B                 -2.38207800    0.53672200   -0.84055400
 O                 -3.31847300    0.35256500    0.16884700
 O                 -2.99961600    1.05748900   -1.96893000
 C                 -4.62342400    0.85463200   -0.24927700
 C                 -4.44619700    1.01487400   -1.81139900
 C                 -5.68581700   -0.15781900    0.18058300
 C                 -4.85486500    2.17508200    0.49462800
 C                 -4.94459700   -0.18972900   -2.62001200
 C                 -5.02937300    2.29944900   -2.40088900
 H                 -5.69982600   -0.23213500    1.27382300
 H                 -6.68275900    0.16119700   -0.14544300
 H                 -5.49064900   -1.15473400   -0.22040100
 H                 -5.84140000    2.59493100    0.26898400
 H                 -4.80526500    1.99043200    1.57359800
 H                 -4.09505700    2.92110000    0.24846100
 H                 -6.03668600   -0.27296900   -2.59021400
 H                 -4.64054900   -0.06716700   -3.66509000
 H                 -4.51348800   -1.12610900   -2.25424600
 H                 -4.81635800    2.33808600   -3.47501900
 H                 -6.11768200    2.33194900   -2.27373900
 H                 -4.60007400    3.19328900   -1.94056700
 H                  2.68682000    1.49062400   -3.15105000
 C                  4.02002800   -0.58749900   -2.03528700
 H                  4.45139100   -0.02405100   -2.87292400
 H                  3.94219100   -1.63379100   -2.37094600
 C                  5.01231600   -0.54089800   -0.84772900
 H                  4.57669800   -1.10103800   -0.00793800
 H                  5.11717900    0.49463100   -0.50923800
 C                  6.34390600   -1.14928400   -1.19918700
 H                  6.29533700   -2.20941800   -1.46012300
 C                  7.55308300   -0.56439100   -1.24961700
 C                  7.82634400    0.88679900   -0.93563400
 H                  8.29041600    1.38760100   -1.79757600
 H                  6.92898100    1.44904000   -0.66530100
 H                  8.54328600    0.97650200   -0.10639700
 C                  8.77962600   -1.35635700   -1.63995500
 H                  9.26461700   -0.92463300   -2.52776200
 H                  9.53402700   -1.34086200   -0.83951900
 H                  8.54032300   -2.40249100   -1.85969700

 102
TS2F-7  SCF Done:  E(RM06) =    -3054.57184693
 C                 -2.76255800    0.26989400   -1.46948500
 C                 -1.71326300   -0.83046200   -1.44414100
 H                 -2.11190200   -1.69467300   -0.89642200
 H                 -1.52980300   -1.16867600   -2.47361700
 C                 -2.48948000    1.49920700   -1.02581700
 C                 -1.13839300    1.88299100   -0.50110200
 H                 -0.68758000    2.63166800   -1.16637300
 H                 -1.24544100    2.38246400    0.47153500
 Ir                 0.17017500    0.13404100   -0.52241300
 P                  1.90327600    1.41021400    0.49168100
 P                 -0.43855400   -0.45782900    1.61325200
 C                  1.58126900    3.21385300    0.73958000
 C                  1.53360900    4.03837500   -0.39856100
 C                  1.30972200    5.40899400   -0.27381100
 C                  1.12546900    5.97953400    0.98925700
 C                  1.17098900    5.17060900    2.12488600
 C                  1.39856100    3.79583000    2.00252100
 C                  3.62573400    1.48136000   -0.17207700
 C                  3.89784200    1.22175200   -1.52188600
 C                  5.20013600    1.34774300   -2.01529700
 C                  6.24349400    1.72170700   -1.16623600
 C                  5.97884300    1.98213900    0.18095400
 C                  4.67789000    1.87183100    0.67400700
 C                  2.09884100    0.66842200    2.18328600
 C                  0.74763500    0.33489700    2.82529000
 C                 -0.48847600   -2.24572800    2.09710100
 C                 -0.61988700   -2.58099300    3.45760200
 C                 -0.73211200   -3.91248700    3.85627700
 C                 -0.73546100   -4.93339100    2.90139100
 C                 -0.62082500   -4.61214600    1.54896800
 C                 -0.49231000   -3.27743100    1.14955600
 C                 -2.11565200    0.08418900    2.18735300
 C                 -2.34672700    1.37594900    2.68885000
 C                 -3.63108100    1.77559600    3.06457100
 C                 -4.70818300    0.89646900    2.93817900
 C                 -4.49286900   -0.38756100    2.43298200
 C                 -3.20908700   -0.79001600    2.06117200
 H                  0.89424800   -0.33539200    3.67688000
 H                  0.27114400    1.23905900    3.21075900
 H                  2.67357700   -0.24514400    2.00755800
 H                  2.68226300    1.31565900    2.84519500
 H                 -0.38451700   -3.05142500    0.09565600
 H                 -0.62735600   -5.39710700    0.79744000
 H                 -0.83058200   -5.97054800    3.21136800
 H                 -0.82580700   -4.15091700    4.91234700
 H                 -0.65423000   -1.80371200    4.21568900
 H                 -1.53517200    2.08906400    2.78578900
 H                 -3.78597300    2.77776200    3.45531200
 H                 -5.70653700    1.20868000    3.23280800
 H                 -5.32255700   -1.08201100    2.33112000
 H                 -3.06347800   -1.79578100    1.68025000
 H                  1.03408400    5.60506100    3.11177800
 H                  0.94982000    7.04765300    1.08569700
 H                  1.27835400    6.03105500   -1.16433200
 H                  1.67332100    3.60787700   -1.38621600
 H                  1.44100300    3.19354900    2.90399900
 H                  3.08997200    0.93291000   -2.18592600
 H                  4.49183200    2.09968200    1.71949600
 H                  6.78347200    2.27781700    0.84916700
 H                  7.25562000    1.81542900   -1.55115700
 H                  5.39517200    1.15141900   -3.06646400
 H                 -0.32684900   -1.28396900   -1.13174300
 Cl                 0.67183900    0.83403400   -2.88421100
 B                  1.65677400   -1.46837700   -0.74551400
 O                  2.77671700   -1.63636700    0.05912200
 O                  1.63471200   -2.44381800   -1.73347800
 C                  3.51114400   -2.83535600   -0.33136600
 C                  2.89661700   -3.16974600   -1.74870800
 C                  5.00386900   -2.50272600   -0.33531500
 C                  3.23642500   -3.89833300    0.73893200
 C                  3.71121400   -2.61824600   -2.92587400
 C                  2.59437300   -4.64910700   -1.98998500
 H                  5.32215000   -2.23697900    0.67909500
 H                  5.59544600   -3.36868000   -0.65480400
 H                  5.23722500   -1.66076800   -0.99044500
 H                  3.79403000   -4.82041400    0.54069700
 H                  3.55570100   -3.51375500    1.71408100
 H                  2.17369900   -4.14315100    0.80880800
 H                  4.66665200   -3.14276600   -3.03780600
 H                  3.13820900   -2.75332000   -3.84958900
 H                  3.91230200   -1.54925100   -2.81083200
 H                  2.12924200   -4.77132400   -2.97454100
 H                  3.51401200   -5.24561100   -1.97766400
 H                  1.90873900   -5.05477100   -1.24138500
 C                 -4.08982400   -0.19424100   -2.04219600
 H                 -4.43278900   -1.07391400   -1.47498500
 H                 -3.92503700   -0.56480800   -3.06677800
 C                 -5.22871800    0.84480000   -2.06349800
 H                 -4.89528400    1.71777000   -2.64311100
 H                 -5.41215100    1.19958600   -1.04432900
 C                 -6.48342300    0.29456800   -2.68969900
 H                 -6.38878900    0.05654100   -3.75177500
 C                 -7.67224300    0.04990200   -2.11236200
 C                 -7.99658300    0.30098100   -0.65934000
 H                 -8.34741800   -0.62337800   -0.17818300
 H                 -7.14752500    0.67646000   -0.08244600
 H                 -8.81718000    1.02689700   -0.56392000
 C                 -8.82029700   -0.51577700   -2.91579100
 H                 -9.16170600   -1.47472000   -2.49910400
 H                 -9.69025500    0.15685800   -2.89242400
 H                 -8.54681900   -0.67945100   -3.96377700
 H                 -3.26674600    2.26625800   -1.05755600

 102
TS2F-8  SCF Done:  E(RM06) =    -3054.56994521
  C                 -3.09389700    0.40825000   -0.46816800
 C                 -2.11093000   -0.72099500   -0.72619200
 H                 -2.39351000   -1.58788700   -0.11379700
 H                 -2.18539500   -1.03871700   -1.77435100
 C                 -2.68027500    1.61351100   -0.06661800
 C                 -1.23276000    1.95244500    0.11957800
 H                 -0.93834200    2.71169100   -0.61755700
 H                 -1.08092600    2.42195000    1.10137300
 Ir                -0.02754300    0.17287000   -0.27840800
 P                  1.95675000    1.36251500    0.28397900
 P                 -0.09249900   -0.46121100    1.92928100
 C                  1.77763000    3.17096400    0.62984000
 C                  1.45813700    4.01818300   -0.44610700
 C                  1.32739500    5.39306500   -0.25363700
 C                  1.50935300    5.94581900    1.01754700
 C                  1.82643000    5.11449200    2.09198800
 C                  1.96186700    3.73550600    1.90072700
 C                  3.45918900    1.38858200   -0.79134300
 C                  3.36087700    1.22390900   -2.17974500
 C                  4.50080200    1.31891800   -2.98374000
 C                  5.74977800    1.56834800   -2.41149400
 C                  5.85469400    1.73369000   -1.02805200
 C                  4.71711100    1.65288300   -0.22323600
 C                  2.53877300    0.57375300    1.86104200
 C                  1.37294300    0.28993400    2.81358500
 C                 -0.04622100   -2.25991700    2.37152600
 C                  0.20559800   -2.63252400    3.70488000
 C                  0.17207000   -3.97258200    4.08951400
 C                 -0.13323500   -4.96450300    3.15328000
 C                 -0.39855300   -4.60602400    1.83163900
 C                 -0.34975900   -3.26338600    1.44192500
 C                 -1.55323500    0.08764000    2.92910800
 C                 -1.61589300    1.36308500    3.51445800
 C                 -2.74806600    1.76552800    4.22631500
 C                 -3.84005200    0.90606900    4.35837000
 C                 -3.79324100   -0.36123500    3.77382400
 C                 -2.66053500   -0.76720900    3.06678900
 H                  1.69581900   -0.37802900    3.61688000
 H                  1.03272100    1.21432000    3.28559600
 H                  3.00789900   -0.35988700    1.53798800
 H                  3.29807700    1.17933300    2.36530200
 H                 -0.53948400   -3.00944500    0.40607200
 H                 -0.64125000   -5.36811300    1.09597500
 H                 -0.16687100   -6.00796400    3.45465100
 H                  0.37608200   -4.23988300    5.12285900
 H                  0.41240300   -1.87825600    4.45862700
 H                 -0.79088700    2.06051500    3.41803200
 H                 -2.77310800    2.75472400    4.67560700
 H                 -4.72010000    1.22105700    4.91263500
 H                 -4.63667700   -1.03979100    3.86980900
 H                 -2.64108900   -1.76078400    2.63056000
 H                  1.97429800    5.53451100    3.08352900
 H                  1.40595200    7.01719900    1.16742900
 H                  1.08180600    6.03209000   -1.09761000
 H                  1.31078300    3.60186700   -1.43869100
 H                  2.22161900    3.11646300    2.75311900
 H                  2.39316300    1.02913200   -2.63008400
 H                  4.82124900    1.80493600    0.84681900
 H                  6.82149700    1.93149600   -0.57240600
 H                  6.63514200    1.63798400   -3.03808900
 H                  4.40785800    1.19533600   -4.05969000
 H                 -0.70234900   -1.21899500   -0.76275800
 Cl                -0.10972500    0.94122200   -2.67167700
 B                  1.29293700   -1.46302400   -0.91523700
 O                  2.57598000   -1.68433400   -0.43163700
 O                  0.98389400   -2.40630600   -1.88581300
 C                  3.14682600   -2.88629600   -1.03033000
 C                  2.17563500   -3.16058900   -2.24700600
 C                  4.59633000   -2.58659000   -1.41453200
 C                  3.12676900   -3.97705300    0.04697300
 C                  2.67303700   -2.58989200   -3.58129400
 C                  1.77519200   -4.62387400   -2.43800700
 H                  5.17500200   -2.36095000   -0.51170600
 H                  5.05864200   -3.45417000   -1.89983900
 H                  4.67541700   -1.72879300   -2.08572900
 H                  3.58796300   -4.90380600   -0.31197100
 H                  3.69684700   -3.63072900    0.91632900
 H                  2.11111200   -4.20159800    0.38203900
 H                  3.55207200   -3.13005600   -3.94997400
 H                  1.87703100   -2.68486100   -4.32767500
 H                  2.92626800   -1.52916400   -3.49614700
 H                  1.06705100   -4.70326500   -3.27039700
 H                  2.64734900   -5.24225900   -2.68007000
 H                  1.29461500   -5.03653800   -1.54700000
 C                 -4.55424100    0.06662400   -0.70395500
 H                 -5.18484200    0.85003600   -0.26587300
 H                 -4.80715400   -0.86838700   -0.18001000
 C                 -4.93795700   -0.09240900   -2.19846400
 H                 -4.30022200   -0.86820400   -2.64686700
 H                 -4.70476800    0.84006400   -2.72261500
 C                 -6.38000600   -0.48604000   -2.37745900
 H                 -6.63822600   -1.45283200   -1.93805600
 C                 -7.37002200    0.19304100   -2.98206000
 C                 -7.21723400    1.54209800   -3.64199000
 H                 -7.90734900    2.27133300   -3.19373800
 H                 -6.20589000    1.94979300   -3.56965500
 H                 -7.48127900    1.48427000   -4.70790900
 C                 -8.76810400   -0.37647900   -3.05064800
 H                 -9.49418900    0.29614100   -2.57093200
 H                 -9.09848900   -0.49207400   -4.09336300
 H                 -8.83806900   -1.35478000   -2.56275800
 H                 -3.42993900    2.39042600    0.11590600
 
  98
2-TS2F-7  SCF Done:  E(RM06) =    -1925.58032317
 C                  0.87649000   -0.32574400    2.05220000
 C                  1.17453400   -0.39683100    3.42897300
 C                  1.80265800   -1.51888600    3.93172800
 C                  2.11440600   -2.56680000    3.04166000
 C                  1.79602200   -2.43716000    1.70272900
 N                  1.20368800   -1.33506600    1.17881700
 H                  2.04224500   -1.59813600    4.98805700
 H                  0.89479000    0.43363200    4.07097300
 H                  2.60136600   -3.47244300    3.38976000
 H                  2.01635700   -3.23535500    1.00311000
 C                  0.20226300    0.75602500    1.42514100
 H                 -0.05709100    1.65437400    1.97739900
 N                 -0.07138700    0.60490200    0.14390300
 C                 -0.77885800    1.72748000   -0.53638500
 H                 -0.53663100    1.61239000   -1.59206900
 C                 -0.23381500    3.10506800   -0.12284700
 C                 -0.91367700    3.97031000    0.73652600
 C                  1.01161800    3.50651600   -0.63586100
 C                 -0.36977400    5.21578800    1.09677300
 H                 -1.88635500    3.68786800    1.12938300
 C                  1.57894500    4.73613200   -0.29762800
 H                  1.54695900    2.84262000   -1.31116400
 C                  0.87226200    5.58084300    0.57475200
 H                  1.30101600    6.54463500    0.84478800
 C                 -2.30215300    1.63115600   -0.43655400
 C                 -3.05907500    2.03503300   -1.54166900
 C                 -2.97115800    1.23068900    0.72820400
 C                 -4.46030400    2.05342700   -1.50363900
 H                 -2.54891900    2.34925800   -2.45075200
 C                 -4.36931800    1.25119500    0.80286400
 H                 -2.40334300    0.89606100    1.59103500
 C                 -5.09853900    1.66408300   -0.32190100
 H                 -6.18627800    1.67886500   -0.27492600
 C                  2.91906500    5.15909700   -0.85335100
 H                  2.84570400    6.11105200   -1.39468400
 H                  3.65566200    5.30349700   -0.05223700
 H                  3.32028500    4.41040700   -1.54429400
 C                 -1.13170800    6.13811600    2.02051400
 H                 -2.06806100    6.47915300    1.55944500
 H                 -1.40307700    5.63378500    2.95654800
 H                 -0.54329700    7.02575500    2.27519800
 C                 -5.08466000    0.85786400    2.07557800
 H                 -5.90113200    0.15281600    1.87757800
 H                 -4.40083600    0.39234400    2.79272300
 H                 -5.53250100    1.73311600    2.56590500
 C                 -5.25460500    2.46743100   -2.72087100
 H                 -5.22374100    1.69184000   -3.49800300
 H                 -6.30658200    2.64296200   -2.47205900
 H                 -4.85445000    3.38512300   -3.16867300
 Fe                 0.56304300   -1.02944500   -0.65158700
 C                  1.17077700   -0.19459500   -2.46572500
 C                 -0.11592400   -0.75084800   -2.64648000
 H                 -0.93892000   -0.08208800   -2.88658700
 H                 -0.25021400   -1.75790600   -3.02591900
 C                  2.22025300   -0.97318600   -1.90332000
 C                  1.87330300   -2.35958400   -1.65861700
 H                  1.43300700   -2.92880000   -2.48068300
 H                  2.59214000   -2.95237800   -1.09581600
 C                  3.59655300   -0.37492600   -1.67866100
 H                  3.49898900    0.71851000   -1.63885400
 H                  4.21625100   -0.58844700   -2.56451300
 B                 -1.04762700   -2.23314700   -0.39585200
 O                 -1.76703200   -2.92227300   -1.37059200
 O                 -1.59418200   -2.47134500    0.86091400
 C                 -2.96835500   -3.47683700   -0.77350200
 C                 -2.58612800   -3.52942600    0.75306300
 C                 -4.11654900   -2.50747900   -1.08553100
 C                 -3.24921500   -4.83324000   -1.42058000
 C                 -3.72909900   -3.23189800    1.72181400
 C                 -1.88701400   -4.83421600    1.16241000
 H                 -4.19157700   -2.38355100   -2.17147200
 H                 -5.07826700   -2.88498900   -0.71979900
 H                 -3.93878600   -1.52109300   -0.64757700
 H                 -4.11813700   -5.31766300   -0.95921100
 H                 -3.46977200   -4.69472000   -2.48510100
 H                 -2.39300300   -5.50833300   -1.34111200
 H                 -4.52436500   -3.98208500    1.63529600
 H                 -3.35573500   -3.25749800    2.75201300
 H                 -4.16228900   -2.24445900    1.54555400
 H                 -1.47587600   -4.71645700    2.17092600
 H                 -2.57916700   -5.68373200    1.17332100
 H                 -1.05800600   -5.07232500    0.48744100
 H                  0.50822100   -2.55929000   -0.85172300
 C                  4.37480300   -0.84982200   -0.43409100
 H                  4.52008500   -1.93409900   -0.47609800
 H                  3.75998500   -0.64896300    0.45286700
 C                  5.69274700   -0.13349500   -0.29259400
 H                  5.60047600    0.94186600   -0.12251500
 C                  6.93724300   -0.63587600   -0.35915100
 C                  7.27399600   -2.08865800   -0.59376200
 H                  7.84847200   -2.49582000    0.25088500
 H                  6.39456200   -2.72186700   -0.73612800
 H                  7.91320200   -2.19819300   -1.48155700
 C                  8.14206000    0.26069300   -0.19143200
 H                  8.76318900   -0.06375300    0.65633700
 H                  8.79006300    0.22513500   -1.07938200
 H                  7.85662400    1.30445600   -0.02170100
 H                  1.32894000    0.87967100   -2.54769100

 98
2-TS2E-7  SCF Done:  E(RM06) =    -1925.57857275
 C                 -0.53347300   -0.06384300    2.32035100
 C                 -0.72758700   -0.12542200    3.71343200
 C                 -1.44138100    0.87327900    4.34776100
 C                 -1.94090100    1.92929300    3.56194700
 C                 -1.71080000    1.93736300    2.19809800
 N                 -1.02898400    0.96016500    1.54620300
 H                 -1.60706300    0.84932100    5.42061200
 H                 -0.30950200   -0.96330000    4.26408000
 H                 -2.49953700    2.74539300    4.00996500
 H                 -2.06594200    2.75398600    1.58439800
 C                  0.18860300   -1.03672000    1.57177900
 H                  0.61872200   -1.90904800    2.05700000
 N                  0.28140000   -0.82067600    0.28231700
 C                  1.03585300   -1.80638600   -0.53956000
 H                  0.55949700   -1.77425100   -1.52061200
 C                  0.87738100   -3.25281300   -0.04824000
 C                  1.87324700   -3.93734500    0.65036000
 C                 -0.33522800   -3.91138600   -0.31546200
 C                  1.67654200   -5.25843400    1.08977300
 H                  2.82361600   -3.45073200    0.85153200
 C                 -0.56220700   -5.22168300    0.10816600
 H                 -1.11502100   -3.38632200   -0.86398600
 C                  0.45887900   -5.88214900    0.81225100
 H                  0.29803600   -6.90673600    1.14371700
 C                  2.49217800   -1.39062800   -0.75087300
 C                  3.08860500   -1.65698900   -1.98751300
 C                  3.26522100   -0.80521400    0.26100100
 C                  4.43594100   -1.35383800   -2.22984000
 H                  2.49651800   -2.11380400   -2.77895600
 C                  4.61576200   -0.50064700    0.05401500
 H                  2.81352600   -0.57470600    1.22138800
 C                  5.18446300   -0.77942600   -1.19761400
 H                  6.23234300   -0.53979800   -1.37080200
 C                 -1.86943700   -5.92261600   -0.18039600
 H                 -1.70832500   -6.86339800   -0.72206000
 H                 -2.39970100   -6.17510000    0.74718500
 H                 -2.53463700   -5.29671500   -0.78426100
 C                  2.77234900   -5.97994200    1.84011900
 H                  3.68817900   -6.04951300    1.23913900
 H                  3.03821600   -5.45259900    2.76545100
 H                  2.47046800   -6.99731300    2.10978100
 C                  5.45427700    0.09723700    1.16061400
 H                  6.13910000   -0.64847300    1.58756500
 H                  6.07341900    0.92474500    0.79397000
 H                  4.82961900    0.47573800    1.97627300
 C                  5.05166100   -1.63000000   -3.58222000
 H                  4.86149900   -2.66055800   -3.90675200
 H                  4.63293500   -0.96928300   -4.35300400
 H                  6.13562600   -1.47556700   -3.56749200
 Fe                -0.61983000    0.81911300   -0.33957600
 C                 -1.76635200    0.02425800   -1.84330700
 C                 -0.51085000    0.45249100   -2.41573000
 H                  0.11876000   -0.32408600   -2.84500100
 H                 -0.49512300    1.36392000   -3.01336600
 C                 -2.53702600    0.98242000   -1.13709000
 C                 -1.95571800    2.28832800   -1.03460200
 H                 -1.51923900    2.76480500   -1.90808500
 H                 -2.45892800    3.00010300   -0.38102600
 C                 -3.82471800    0.59609200   -0.44685100
 H                 -3.62888980   -0.19980401    0.28348723
 H                 -4.53922121    0.19120143   -1.17565289
 B                  0.65147300    2.36981200   -0.25531700
 O                  0.87436000    3.36116900   -1.21585700
 O                  1.38430400    2.65111500    0.89406700
 C                  1.95531300    4.21899400   -0.77031500
 C                  1.93811700    3.99137400    0.78629900
 C                  3.23901400    3.71588100   -1.44677600
 C                  1.66089900    5.64932600   -1.22271000
 C                  3.30742800    4.00776300    1.46386300
 C                  0.98019600    4.93447100    1.52804700
 H                  3.09704400    3.72879300   -2.53309000
 H                  4.10145900    4.34906200   -1.20944200
 H                  3.46955500    2.68765200   -1.15110100
 H                  2.42553200    6.34451400   -0.85588500
 H                  1.66302800    5.69735300   -2.31762200
 H                  0.68329600    5.99334600   -0.87485700
 H                  3.78928000    4.98697200    1.35599500
 H                  3.19146500    3.80828500    2.53540300
 H                  3.97305800    3.24569900    1.05050700
 H                  0.85861400    4.58209600    2.55812800
 H                  1.36237000    5.96100000    1.56155800
 H                 -0.00840300    4.94929700    1.05776400
 H                  0.50723000    1.08520400   -1.35139100
 C                 -4.48019606    1.79311191    0.28951286
 H                 -4.68648663    2.58875929   -0.43429981
 H                 -3.74363746    2.20144623    0.99802541
 C                 -5.72142432    1.39233741    1.04053365
 H                 -5.54939365    0.65273802    1.82628081
 C                 -6.98629386    1.80933678    0.86028290
 C                 -7.42660847    2.82053967   -0.17055507
 H                 -7.89873743    3.68736172    0.31408776
 H                 -6.60911052    3.19139542   -0.79402153
 H                 -8.18771481    2.38811423   -0.83583579
 C                 -8.10634556    1.27469811    1.72236192
 H                 -8.61041666    2.08683058    2.26648409
 H                 -8.87962485    0.78757866    1.11050062
 H                 -7.74773326    0.54629134    2.45762645
 H                 -2.05583000   -1.02406100   -1.83773400

 98
2-TS2D-7  SCF Done:  E(RM06) =     -1925.54060561
 C                  0.49236700   -0.79658400    2.15099000
 C                  0.85772100   -1.03187600    3.49488100
 C                  1.08908700   -2.32207700    3.92503200
 C                  0.95207600   -3.38148400    3.00153200
 C                  0.57995500   -3.09980100    1.70081600
 N                  0.34774700   -1.84193000    1.25708500
 H                  1.37181700   -2.52113100    4.95470900
 H                  0.95311700   -0.18424000    4.16771600
 H                  1.12331400   -4.41136100    3.29823500
 H                  0.44477400   -3.89073300    0.97171000
 C                  0.21742600    0.46639600    1.57164300
 H                  0.27654600    1.39294100    2.13254000
 N                 -0.12857800    0.41212400    0.28795500
 C                 -0.54754700    1.63864400   -0.43227000
 H                 -0.47548100    1.37444000   -1.49325700
 C                  0.40522300    2.82237200   -0.21590300
 C                  0.23644500    3.73521000    0.82969100
 C                  1.48053600    2.99861100   -1.09943300
 C                  1.13426100    4.79761300    1.01869300
 H                 -0.61528700    3.63865100    1.49826300
 C                  2.38842100    4.05016900   -0.94267800
 H                  1.60701800    2.30554100   -1.92819300
 C                  2.20067000    4.93967900    0.12619200
 H                  2.89625100    5.76706000    0.25692100
 C                 -2.00944100    2.02616300   -0.18063400
 C                 -2.66039900    2.78038100   -1.17086600
 C                 -2.70264200    1.70987700    0.98839900
 C                 -3.97307400    3.22499200   -1.00361000
 H                 -2.12762200    3.02884400   -2.08699700
 C                 -4.02232800    2.15163700    1.19071100
 H                 -2.22659000    1.10666700    1.75555200
 C                 -4.64069000    2.90379000    0.18962000
 H                 -5.66458400    3.24489300    0.33451700
 C                  3.54865600    4.22914200   -1.89431600
 H                  4.50588700    4.02090900   -1.39790900
 H                  3.46922400    3.55618500   -2.75449400
 H                  3.60228500    5.25726800   -2.27318400
 C                  0.94085200    5.76409700    2.16467300
 H                 -0.08173700    6.16076400    2.18549600
 H                  1.11366400    5.27486200    3.13259500
 H                  1.63041900    6.61179700    2.09475200
 C                 -4.74204600    1.82850800    2.48028300
 H                 -4.57837100    0.78700200    2.78115100
 H                 -4.38320000    2.45943200    3.30519900
 H                 -5.82124600    1.99128600    2.38925800
 C                 -4.66925700    4.02824400   -2.07787100
 H                 -5.55346100    3.50190700   -2.46046300
 H                 -5.01585300    4.99573400   -1.69246100
 H                 -4.00460700    4.22420900   -2.92562800
 Fe                -0.05828500   -1.27204200   -0.50411100
 C                  1.75158000   -1.54425200   -1.52502700
 C                  0.93406600   -2.71020100   -1.71330000
 H                  0.48602600   -2.84782400   -2.69908700
 H                  1.25004700   -3.65362100   -1.26984200
 C                  2.99414000   -1.49950800   -0.72623000
 C                  3.56115500   -2.58148300   -0.15553400
 H                  3.14437500   -3.57885100   -0.26552800
 H                  4.46910100   -2.51211300    0.43332600
 C                  3.59341600   -0.10712900   -0.59019800
 H                  2.92215800    0.49263600    0.03892300
 H                  3.56428800    0.37664400   -1.57870600
 B                 -1.93240900   -2.00235500   -0.55648700
 O                 -2.66857600   -1.94797900   -1.73807100
 O                 -2.67951100   -2.56499400    0.46657100
 C                 -4.05172900   -2.29813900   -1.44322700
 C                 -3.90540800   -3.11125300   -0.10067300
 C                 -4.83035700   -0.98681700   -1.28403400
 C                 -4.60855600   -3.09054600   -2.62558100
 C                 -5.03722900   -2.91259000    0.90574600
 C                 -3.66199100   -4.61147000   -0.31912700
 H                 -4.71708800   -0.39139200   -2.19644800
 H                 -5.89979100   -1.16748200   -1.12670900
 H                 -4.45000500   -0.39253900   -0.44879400
 H                 -5.63063600   -3.43262600   -2.42362400
 H                 -4.64020100   -2.45092900   -3.51494100
 H                 -3.99117000   -3.96153200   -2.86066700
 H                 -5.99229800   -3.26555700    0.49874000
 H                 -4.82729300   -3.48764300    1.81469900
 H                 -5.14790600   -1.86317400    1.18999300
 H                 -3.38019600   -5.06949500    0.63525000
 H                 -4.55827000   -5.12142400   -0.68956700
 H                 -2.84695800   -4.78542300   -1.02973700
 H                 -0.44691000   -2.69671700   -1.01854900
 C                  5.02440500    0.01673900   -0.03455500
 H                  5.08373900   -0.44097500    0.95870000
 H                  5.20578800    1.09217800    0.12279900
 C                  6.08783200   -0.52115100   -0.96027300
 H                  5.92295300   -0.28260000   -2.01395800
 C                  7.20036000   -1.21016800   -0.65761300
 C                  7.60582300   -1.62087100    0.73737400
 H                  8.57521700   -1.17620100    1.00627400
 H                  6.88373500   -1.32633100    1.50331200
 H                  7.74010400   -2.71051200    0.79893500
 C                  8.16552800   -1.63751900   -1.73873700
 H                  9.16919100   -1.22240100   -1.56415800
 H                  8.28309000   -2.73101200   -1.75559200
 H                  7.83547900   -1.31799500   -2.73316800
 H                  1.69929200   -0.79479700   -2.31936900
 
  98
2-TS2C  SCF Done:  E(RM06) =    -1925.54997039
 C                  1.72274100    1.01640700    2.42715700
 C                  2.51678600    1.73036600    3.33496300
 C                  3.27753500    1.03134200    4.26239300
 C                  3.22420800   -0.36871300    4.24980900
 C                  2.41856800   -1.01317700    3.31888700
 N                  1.66886400   -0.34766200    2.41791600
 H                  3.90161800    1.55756300    4.97858100
 H                  2.52398400    2.81577200    3.29752900
 H                  3.80494800   -0.95917200    4.95155100
 H                  2.36039100   -2.09423900    3.27054700
 C                  0.89398900    1.62478800    1.41439100
 H                  0.88534100    2.70489900    1.28312700
 N                  0.20564800    0.80860600    0.67284900
 C                 -0.69643500    1.35513700   -0.37551000
 H                 -0.74228600    0.56181000   -1.12488900
 C                 -0.14567300    2.59630500   -1.08627900
 C                 -0.45212200    3.90136200   -0.68029900
 C                  0.70077200    2.41207600   -2.18700900
 C                  0.08537600    5.01193800   -1.34436800
 H                 -1.13466200    4.06166700    0.14998600
 C                  1.25180500    3.50129500   -2.87368700
 H                  0.92618000    1.40069800   -2.51955700
 C                  0.93228300    4.79363700   -2.43850600
 H                  1.34401200    5.65010600   -2.97045700
 C                 -2.12254900    1.55233200    0.14739100
 C                 -3.18150400    1.42716400   -0.76766600
 C                 -2.41282700    1.89014100    1.47013500
 C                 -4.50656500    1.63928500   -0.38101100
 H                 -2.96377200    1.16763400   -1.80180200
 C                 -3.73704400    2.10645300    1.89101200
 H                 -1.61010500    1.98026800    2.19641200
 C                 -4.76685600    1.97879900    0.95713500
 H                 -5.79576800    2.14215300    1.27336400
 C                  2.18034100    3.28867800   -4.04690900
 H                  2.04222800    4.05958600   -4.81362200
 H                  3.23218900    3.33069700   -3.73239400
 H                  2.01903700    2.31119000   -4.51409900
 C                 -0.23760100    6.41726000   -0.89109000
 H                 -1.08256100    6.42907200   -0.19459800
 H                  0.61871000    6.87798000   -0.37988100
 H                 -0.48921700    7.06474600   -1.73957600
 C                 -4.02730400    2.45948800    3.33174800
 H                 -3.46138700    3.34441400    3.64959100
 H                 -5.09097700    2.66781700    3.48655500
 H                 -3.74611200    1.64103400    4.00745500
 C                 -5.64000000    1.51076600   -1.37214800
 H                 -6.39331500    0.79133900   -1.02712700
 H                 -6.15537700    2.46977100   -1.51427200
 H                 -5.28052400    1.17686800   -2.35079200
 Fe                 0.50670900   -1.11359000    1.06015700
 C                 -1.45911800   -1.88141800    1.34509900
 C                 -1.11170400   -1.54934000    2.63737600
 H                 -1.66574100   -0.76034000    3.14127900
 H                 -0.48805800   -2.16812000    3.27044100
 C                 -0.59885400   -2.71613100    0.48431500
 C                  0.60638200   -3.16652400    1.20319300
 H                  0.45450100   -3.59362300    2.19831900
 H                  1.28555200   -3.77761600    0.60727000
 B                  2.10856100   -1.29957000   -0.11950500
 O                  3.39319200   -0.85570400    0.20679500
 O                  2.14448200   -1.93450900   -1.36901900
 C                  4.27890500   -1.04132500   -0.92598500
 C                  3.52562300   -2.13992400   -1.76411300
 C                  4.38425400    0.31255000   -1.64290100
 C                  5.65700300   -1.45104700   -0.40464100
 C                  3.62647700   -1.98596400   -3.28175900
 C                  3.90362700   -3.57460300   -1.36579500
 H                  4.74530200    1.06418500   -0.93208500
 H                  5.08384600    0.27787200   -2.48592900
 H                  3.40915500    0.64541600   -2.01223400
 H                  6.34896400   -1.65562800   -1.23067600
 H                  6.08183500   -0.63640500    0.19306500
 H                  5.60373600   -2.33894800    0.23086300
 H                  4.66479500   -2.08036700   -3.62212200
 H                  3.04129300   -2.77251700   -3.77203700
 H                  3.23797900   -1.02114600   -3.61889300
 H                  3.20649900   -4.27245300   -1.84260300
 H                  4.91842200   -3.83557600   -1.68737900
 H                  3.83557100   -3.71930100   -0.28279700
 H                 -0.05217800   -1.68102800   -0.30966800
 C                 -1.14824600   -3.51258600   -0.70599100
 H                 -1.56927500   -4.44321800   -0.30163800
 C                 -2.19477200   -2.84306800   -1.63161600
 H                 -2.16772000   -3.37742800   -2.58859900
 H                 -1.86473500   -1.81804900   -1.85259400
 C                 -3.61200200   -2.80819200   -1.10744600
 H                 -3.88294400   -1.92926200   -0.52308700
 C                 -4.56650900   -3.73874500   -1.28175200
 C                 -4.38123000   -5.02243500   -2.05422700
 C                 -5.94357800   -3.55929300   -0.68741700
 H                 -5.13751600   -5.11246600   -2.84735000
 H                 -3.39497200   -5.11184200   -2.51723700
 H                 -4.52011100   -5.89292200   -1.39690200
 H                 -6.71755100   -3.56820100   -1.46900300
 H                 -6.18993000   -4.38218200   -0.00057900
 H                 -6.03138100   -2.61865400   -0.13300900
 H                 -0.28137800   -3.79895200   -1.31307200
 H                 -2.27180700   -1.33913900    0.87121100

 98
2-TS2B  SCF Done:  E(RM06) =    -1925.54480247
 C                 -0.31250200    0.35638200    2.88381900
 C                 -0.57244900    0.39228800    4.27253900
 C                  0.43582200    0.09814600    5.16565100
 C                  1.71194000   -0.24155600    4.66118800
 C                  1.91535100   -0.26355700    3.29608900
 N                  0.94311900    0.03850700    2.39827300
 H                  0.25339800    0.11987100    6.23611900
 H                 -1.57210700    0.65143300    4.60985200
 H                  2.53107800   -0.49192000    5.32782300
 H                  2.87681200   -0.53792300    2.87687500
 C                 -1.25413500    0.60559800    1.85729200
 H                 -2.28225500    0.88372500    2.06462700
 N                 -0.77783200    0.47288000    0.62390200
 C                 -1.68753100    0.66195400   -0.53391000
 H                 -1.03580200    1.00545000   -1.34539500
 C                 -2.72197700    1.78093200   -0.30877800
 C                 -4.09980800    1.55628200   -0.33141800
 C                 -2.25448200    3.08733400   -0.08479500
 C                 -5.01278200    2.60746700   -0.13592500
 H                 -4.48318600    0.55548500   -0.50443800
 C                 -3.13634800    4.15172100    0.11276900
 H                 -1.18365600    3.26948300   -0.04002500
 C                 -4.51676800    3.89327100    0.08473900
 H                 -5.21464500    4.71437600    0.24077600
 C                 -2.31377000   -0.64962800   -1.00831100
 C                 -2.47277500   -0.85510800   -2.38552100
 C                 -2.80220200   -1.61301500   -0.12039000
 C                 -3.11512900   -1.99399200   -2.88372800
 H                 -2.09581200   -0.10899800   -3.08304100
 C                 -3.45982200   -2.76056300   -0.58766400
 H                 -2.67405300   -1.47485900    0.94973300
 C                 -3.60829900   -2.93457300   -1.96874900
 H                 -4.11470700   -3.82366400   -2.34107400
 C                 -2.62258600    5.55618000    0.33211000
 H                 -3.23286900    6.09637900    1.06535600
 H                 -1.58728500    5.55136600    0.68868100
 H                 -2.64754100    6.13971800   -0.59877100
 C                 -6.49951600    2.33713700   -0.17240400
 H                 -6.77875900    1.53469100    0.52199100
 H                 -7.07579900    3.22898800    0.09520300
 H                 -6.82279900    2.01929100   -1.17259900
 C                 -4.02010000   -3.77159600    0.38671700
 H                 -3.36186500   -3.89992800    1.25357000
 H                 -4.99938400   -3.45357400    0.77079500
 H                 -4.15801900   -4.75048700   -0.08503200
 C                 -3.25053000   -2.22045800   -4.37184900
 H                 -2.46262900   -2.88906900   -4.74526000
 H                 -4.21145600   -2.68500400   -4.62167700
 H                 -3.17201300   -1.28102500   -4.92965900
 Fe                 1.05254500    0.08623200    0.50419700
 C                  2.08882900    1.82971400   -0.06593500
 C                  3.03074700    0.77712900    0.23714900
 H                  3.62599100    0.38852400   -0.58868500
 H                  3.60915600    0.86753400    1.15690700
 C                  1.90603100    2.90617900    0.90633900
 H                  2.25357000    2.66911900    1.91311600
 C                  1.39321100    4.13813100    0.70174500
 H                  1.04476000    4.47911700   -0.26962000
 H                  1.31854300    4.85042700    1.51949300
 C                  1.74586000    2.07869800   -1.52954500
 H                  0.76706400    2.56898000   -1.60103900
 H                  1.64717500    1.11671800   -2.05762800
 B                  1.28088000   -1.90246800    0.30375100
 O                  1.61411000   -2.47555600   -0.92250600
 O                  1.12532500   -2.87816400    1.27692000
 C                  1.47242500   -3.92161400   -0.81834100
 C                  1.57857900   -4.15269700    0.73737700
 C                  0.10200300   -4.28750000   -1.39998000
 C                  2.57790300   -4.57332000   -1.64854000
 C                  0.68394400   -5.25995400    1.29206600
 C                  3.01933200   -4.35445200    1.22842000
 H                  0.04482100   -3.92650300   -2.43253500
 H                 -0.05849300   -5.37160600   -1.40931000
 H                 -0.70951400   -3.81800200   -0.83765800
 H                  2.54988700   -5.66534000   -1.55281100
 H                  2.43678500   -4.32712400   -2.70705400
 H                  3.57077300   -4.22466000   -1.35244800
 H                  0.95648400   -6.23490300    0.87062800
 H                  0.80323300   -5.31991500    2.37978800
 H                 -0.37175600   -5.07272500    1.08007900
 H                  3.03153800   -4.31463800    2.32313100
 H                  3.42482000   -5.32422500    0.91896900
 H                  3.68325700   -3.56725300    0.85549200
 H                  2.43642700   -0.62672300    0.47438100
 C                  2.76830700    2.95413400   -2.31501100
 H                  2.91694700    3.89375500   -1.77582800
 H                  2.29332600    3.21701500   -3.27342700
 C                  4.07960200    2.27794500   -2.61108800
 H                  3.99268800    1.38353400   -3.23343700
 C                  5.31783700    2.64209800   -2.23470200
 C                  5.64458300    3.84185900   -1.37842500
 H                  6.25003900    4.56835200   -1.94016900
 H                  4.76040900    4.36045500   -0.99983700
 H                  6.25083400    3.54115400   -0.51223600
 C                  6.52391900    1.84273800   -2.67090400
 H                  7.22804200    2.46680500   -3.24070700
 H                  7.08272100    1.46217100   -1.80350000
 H                  6.24646300    0.98810800   -3.29748300

 98
2-TS2A-7  SCF Done:  E(RM06) =    -1925.54775146
 C                  0.06821300   -0.68354800    2.58788100
 C                  0.15358500   -0.83894300    3.97827000
 C                 -0.54948200   -1.86983200    4.58823500
 C                 -1.31522300   -2.72260900    3.78315000
 C                 -1.36031200   -2.50345600    2.41097400
 N                 -0.69561700   -1.50005900    1.80246200
 H                 -0.49903700   -2.01635400    5.66304000
 H                  0.77252400   -0.15673800    4.55367600
 H                 -1.87042400   -3.55166700    4.21056500
 H                 -1.94104100   -3.14866300    1.76143700
 C                  0.80748600    0.30485300    1.83922100
 H                  1.51201100    0.96081300    2.34465200
 N                  0.62860400    0.31174600    0.55274600
 C                  1.43053300    1.24592100   -0.28924000
 H                  1.66506400    0.64802300   -1.17273300
 C                  2.77114100    1.67153900    0.33905300
 C                  3.06164200    2.99089100    0.69979100
 C                  3.75278900    0.68604800    0.53905600
 C                  4.30517700    3.33908200    1.25167400
 H                  2.32174100    3.77048800    0.54822300
 C                  4.99886800    1.00256200    1.08846000
 H                  3.51840300   -0.34194100    0.27419600
 C                  5.25881600    2.33565600    1.44056100
 H                  6.22517200    2.59347000    1.87061200
 C                  0.58524000    2.42756700   -0.75881200
 C                  0.64311100    2.81564800   -2.09901900
 C                 -0.19695100    3.17915400    0.13090700
 C                 -0.06071900    3.93711400   -2.56555700
 H                  1.24820900    2.23808400   -2.79535400
 C                 -0.91070500    4.30109000   -0.30172000
 H                 -0.25590800    2.88470200    1.17583000
 C                 -0.82842800    4.66778300   -1.65444100
 H                 -1.37839700    5.54073400   -2.00228500
 C                  6.05255100   -0.06492300    1.28007800
 H                  6.56063600   -0.29855900    0.33429300
 H                  6.82179600    0.25487000    1.99156400
 H                  5.61550100   -0.99908900    1.65103700
 C                  4.59685800    4.77504700    1.62340200
 H                  3.83169500    5.17924900    2.29828500
 H                  5.56774400    4.87091300    2.12085600
 H                  4.61199800    5.42172100    0.73610500
 C                 -1.76733600    5.09677800    0.65630900
 H                 -1.57727700    4.81090100    1.69627900
 H                 -1.58142800    6.17371000    0.56189500
 H                 -2.83630200    4.93820300    0.46015200
 C                  0.01056600    4.33115900   -4.02275500
 H                 -0.51480100    5.27367800   -4.20889200
 H                  1.04939300    4.45264000   -4.35461900
 H                 -0.44214400    3.56420300   -4.66481300
 Fe                -0.68930500   -0.96575800   -0.12107000
 C                 -2.88147900   -0.67605900   -0.45121200
 C                 -2.51892700    0.59214300   -0.06925100
 H                 -2.96379500    1.02787100    0.82354000
 H                 -1.95168700    1.26348600   -0.69677900
 C                 -2.10704100   -1.38644300   -1.48673800
 C                 -1.03706500   -0.61673900   -2.12408100
 H                 -0.50471200   -1.14130200   -2.91732600
 H                 -1.26210000    0.41557800   -2.39710800
 B                  0.75255400   -2.19269000   -0.74344300
 O                  0.54604100   -3.30864700   -1.57030800
 O                  2.12494300   -2.08360400   -0.47149300
 C                  1.76896400   -4.07511200   -1.67507600
 C                  2.86225400   -3.00374200   -1.32360200
 C                  1.67901100   -5.21184400   -0.64463400
 C                  1.86212800   -4.66407500   -3.08299200
 C                  4.06662500   -3.53852000   -0.54905600
 C                  3.34359200   -2.20459900   -2.54367900
 H                  0.77754500   -5.80184000   -0.84422100
 H                  2.54297600   -5.88425200   -0.69592700
 H                  1.60444000   -4.81908400    0.37494000
 H                  2.80617700   -5.20378000   -3.22589800
 H                  1.04342000   -5.37584100   -3.23973200
 H                  1.78415500   -3.89113500   -3.85210100
 H                  4.59700000   -4.30483900   -1.12735200
 H                  4.77449200   -2.72627200   -0.34914600
 H                  3.77199200   -3.97145700    0.41065900
 H                  3.95124800   -1.35898600   -2.20345100
 H                  3.95924400   -2.81484000   -3.21432600
 H                  2.50054500   -1.80417300   -3.11598300
 H                 -1.36599800   -2.28438600   -0.63761800
 C                 -3.96415300   -1.44731800    0.27289700
 H                 -4.07875300   -1.06901600    1.29582500
 C                 -5.34273700   -1.38187400   -0.44473200
 H                 -6.00640100   -2.10491500    0.04083200
 H                 -5.20702700   -1.73379400   -1.47869900
 C                 -5.96081100   -0.00943700   -0.46826700
 H                 -5.39813800    0.73275400   -1.03576200
 C                 -7.09724100    0.40380500    0.11904000
 C                 -8.01538400   -0.46329800    0.94637400
 C                 -7.55972000    1.83571600   -0.02127300
 H                 -9.02317300   -0.48984200    0.50730600
 H                 -7.66866000   -1.49478400    1.04822500
 H                 -8.13192600   -0.04732700    1.95747100
 H                 -8.55375500    1.88731700   -0.48925100
 H                 -7.65680400    2.31950900    0.96166500
 H                 -6.86897900    2.43250700   -0.62643700
 H                 -3.67654200   -2.50426000    0.34427400
 H                 -2.59216600   -2.25004200   -1.95382200
 
  98
2-TS2E  SCF Done:  E(RM06) =    -1925.58488829
 C                  0.71470400   -0.53760100    2.09751900
 C                  1.04278600   -0.67698000    3.45937500
 C                  1.31356100   -1.93148700    3.97165700
 C                  1.23925300   -3.03202400    3.09673400
 C                  0.90314700   -2.83191100    1.76998000
 N                  0.64729700   -1.60923800    1.23620800
 H                  1.56994100   -2.06645600    5.01813900
 H                  1.07751600    0.21176500    4.08320100
 H                  1.43434800   -4.04094900    3.44726000
 H                  0.81735700   -3.67009600    1.09182300
 C                  0.42730500    0.70781200    1.46936800
 H                  0.47223500    1.63929500    2.02758900
 N                  0.13706600    0.65537100    0.19213700
 C                 -0.15998300    1.93245300   -0.51337400
 H                  0.17756100    1.76696100   -1.53780700
 C                  0.66343000    3.11995600    0.00709100
 C                  0.13799800    4.11026800    0.83891900
 C                  2.01422000    3.20266600   -0.37210100
 C                  0.93661700    5.17121800    1.30085500
 H                 -0.90819500    4.07272700    1.12956600
 C                  2.83380700    4.24235500    0.07008100
 H                  2.43030200    2.43692700   -1.02396100
 C                  2.27606400    5.22064400    0.91041600
 H                  2.90247500    6.03958000    1.26046000
 C                 -1.65970800    2.21944700   -0.59010600
 C                 -2.16932700    2.80117000   -1.75601200
 C                 -2.52988200    1.97776200    0.48094200
 C                 -3.52344800    3.14466500   -1.86990100
 H                 -1.49987800    2.99673000   -2.59217200
 C                 -3.88518200    2.32153400    0.40329200
 H                 -2.15484300    1.51187200    1.38758600
 C                 -4.36554800    2.90169000   -0.77950500
 H                 -5.41911300    3.16686600   -0.85217600
 C                  4.28379000    4.32819600   -0.34671100
 H                  4.48008300    5.24058100   -0.92497500
 H                  4.94918200    4.35401600    0.52563300
 H                  4.57452700    3.47192700   -0.96401600
 C                  0.34136300    6.23750900    2.19141400
 H                 -0.43832400    6.80497700    1.66645100
 H                 -0.12820100    5.80038500    3.08171500
 H                  1.10213800    6.94941300    2.52798200
 C                 -4.81030000    2.09625700    1.57751500
 H                 -5.03855600    3.04089700    2.09032800
 H                 -5.76796100    1.66755400    1.25890000
 H                 -4.36415200    1.42131400    2.31516900
 C                 -4.05992800    3.73904300   -3.15168200
 H                 -3.36347300    4.47073100   -3.57777200
 H                 -4.21754800    2.96346400   -3.91371000
 H                 -5.02090400    4.23910800   -2.99024200
 Fe                 0.14850500   -1.15842700   -0.57694200
 C                  1.35779400   -0.84653300   -2.20707800
 C                 -0.01341100   -0.62779200   -2.61157700
 H                 -0.26831200    0.37869600   -2.93716800
 H                 -0.50465800   -1.38648200   -3.22088700
 C                  1.68724500   -2.09997400   -1.63212600
 C                  0.58510100   -3.00413800   -1.47250000
 H                 -0.11220300   -3.16600100   -2.29003600
 H                  0.77843300   -3.91615900   -0.90849500
 C                  3.06812400   -2.43863200   -1.10453300
 H                  3.54380500   -3.13256900   -1.81445300
 H                  2.95297700   -3.01016100   -0.17383700
 B                 -1.67043400   -1.97447000   -0.34332800
 O                 -2.41930300   -2.71010300   -1.26659300
 O                 -2.32284400   -1.95264500    0.88606900
 C                 -3.71666400   -3.01050500   -0.69266100
 C                 -3.43142700   -2.89290100    0.85008000
 C                 -4.69762800   -1.95047600   -1.21477300
 C                 -4.15258500   -4.39580000   -1.17018300
 C                 -4.57849000   -2.32491400    1.68419600
 C                 -2.93140500   -4.20181600    1.47774200
 H                 -4.69429800   -1.97200600   -2.31018200
 H                 -5.72233700   -2.13868600   -0.87472100
 H                 -4.40462300   -0.94466000   -0.89811600
 H                 -5.10439700   -4.68996000   -0.71187800
 H                 -4.29454300   -4.38341800   -2.25683800
 H                 -3.40545400   -5.15963400   -0.93930500
 H                 -5.45905400   -2.97712200    1.64009800
 H                 -4.27014200   -2.25018400    2.73337700
 H                 -4.86860100   -1.32648900    1.34729300
 H                 -2.55338200   -3.99297300    2.48442000
 H                 -3.73120000   -4.94634100    1.56132400
 H                 -2.11369000   -4.63722600    0.89425500
 H                 -1.08304400   -0.82697200   -1.43585900
 C                  4.03122100   -1.25982800   -0.85723800
 H                  3.53009800   -0.53166200   -0.20310900
 H                  4.23514000   -0.74499000   -1.80179400
 C                  5.30940700   -1.70946400   -0.19871100
 H                  5.17575100   -2.10830700    0.80963200
 C                  6.55994700   -1.69785000   -0.69028400
 C                  6.94679700   -1.19799000   -2.06122300
 H                  7.45042800   -1.99057100   -2.63304300
 H                  6.09666300   -0.84935700   -2.65317200
 H                  7.66613900   -0.36976900   -1.98467600
 C                  7.71921400   -2.20571100    0.13538000
 H                  8.23311500   -3.03609700   -0.37061100
 H                  8.47506400   -1.42052900    0.28370400
 H                  7.39797500   -2.55686800    1.12193900
 H                  2.07761200   -0.03449700   -2.23158300

 98
2-TS2F-8  SCF Done:  E(RM06) =    -1925.58217899
 C                  0.08083400   -0.92298200    2.45837400
 C                  0.06598500   -1.04183000    3.86287000
 C                 -0.08858500   -2.28793900    4.43881600
 C                 -0.23810400   -3.40250700    3.59023100
 C                 -0.22475100   -3.21837500    2.21908100
 N                 -0.05558700   -2.00990200    1.62872800
 H                 -0.10127400   -2.40629000    5.51827800
 H                  0.17441200   -0.14587700    4.46753000
 H                 -0.36580600   -4.40232100    3.99345500
 H                 -0.35772500   -4.06060800    1.55005700
 C                  0.22841500    0.30261400    1.75342700
 H                  0.41033200    1.23483600    2.27962200
 N                  0.15691900    0.22977200    0.43962000
 C                  0.33021300    1.49861500   -0.32579800
 H                  0.67062900    1.18390900   -1.31108100
 C                  1.44213400    2.39749500    0.24141500
 C                  1.18935200    3.48965400    1.07567300
 C                  2.77347800    2.10459700   -0.09675200
 C                  2.23638300    4.27554400    1.58547700
 H                  0.16541400    3.75038900    1.32912700
 C                  3.83718100    2.86894900    0.38925300
 H                  2.98221700    1.26432100   -0.75487500
 C                  3.54915100    3.95137400    1.23569400
 H                  4.36772000    4.55635000    1.62230500
 C                 -0.97917800    2.25839000   -0.54561500
 C                 -1.15033000    2.93158500   -1.76070400
 C                 -1.96941800    2.38117500    0.43789100
 C                 -2.27906900    3.72448600   -2.00659300
 H                 -0.38554900    2.84389900   -2.53050500
 C                 -3.10075800    3.18082800    0.22976000
 H                 -1.86610300    1.85055500    1.37956400
 C                 -3.24081400    3.84413700   -0.99735600
 H                 -4.11916500    4.46410700   -1.17016200
 C                  5.26379900    2.55973600   -0.00171600
 H                  5.65483000    3.30864700   -0.70389000
 H                  5.92754800    2.56347000    0.87146100
 H                  5.34454100    1.58010000   -0.48357600
 C                  1.93467000    5.45137700    2.48607500
 H                  1.31012900    6.19525700    1.97461000
 H                  1.38640700    5.13863800    3.38408700
 H                  2.85219900    5.95229400    2.81181600
 C                 -4.13985300    3.35057900    1.31507400
 H                 -5.15770000    3.26116900    0.91706600
 H                 -4.01792300    2.60506900    2.10757100
 H                 -4.06656200    4.34258100    1.78193500
 C                 -2.46017100    4.41120900   -3.34051500
 H                 -2.85979500    3.71713700   -4.09262600
 H                 -3.15897400    5.25155700   -3.26770200
 H                 -1.50864400    4.79258800   -3.72872100
 Fe                -0.08944900   -1.54069100   -0.28075500
 C                  1.30012100   -1.39331000   -1.81777700
 C                  0.01508400   -1.09846400   -2.34481200
 H                 -0.16167000   -0.09871800   -2.73423500
 H                 -0.58254500   -1.85978400   -2.83536000
 C                  1.49575200   -2.59944000   -1.09077200
 C                  0.33680000   -3.47018700   -1.05410700
 H                 -0.15722900   -3.71876500   -1.99509900
 H                  0.41086500   -4.33383200   -0.39379800
 C                  2.76416000   -3.01009100   -0.36373900
 H                  3.21837400   -3.85746400   -0.90079300
 H                  2.47088600   -3.40791800    0.61700000
 B                 -2.11307500   -1.57648100   -0.44594100
 O                 -2.86837000   -1.80600400   -1.59387500
 O                 -2.94927200   -1.35840200    0.64420600
 C                 -4.26625900   -1.53871200   -1.30761000
 C                 -4.31640500   -1.67422900    0.26088400
 C                 -4.56850000   -0.12108700   -1.81117500
 C                 -5.11875100   -2.54991400   -2.07483100
 C                 -5.26167100   -0.70550800    0.96888500
 C                 -4.58963000   -3.10740600    0.74108600
 H                 -4.32650500   -0.06393200   -2.87815900
 H                 -5.62678700    0.13645700   -1.68861700
 H                 -3.96432000    0.62650200   -1.28980800
 H                 -6.18354400   -2.42233700   -1.84574600
 H                 -4.98828200   -2.39845500   -3.15236500
 H                 -4.83567500   -3.58054900   -1.84490200
 H                 -6.30216900   -0.88157500    0.67049000
 H                 -5.19536700   -0.85160900    2.05318200
 H                 -5.01008700    0.33553100    0.75341700
 H                 -4.41384100   -3.16072500    1.82108200
 H                 -5.62399400   -3.41384500    0.54864500
 H                 -3.92023400   -3.82585800    0.25607300
 H                 -0.99952000   -2.75883900   -0.55753500
 C                  3.85218500   -1.93227800   -0.15164700
 H                  4.47730100   -2.24646500    0.69007900
 H                  3.36406200   -0.99972800    0.16720300
 C                  4.70724500   -1.68267900   -1.36934400
 H                  4.15802600   -1.41123600   -2.27203300
 C                  6.04429400   -1.77776300   -1.48439200
 C                  6.99226200   -2.14784900   -0.36908500
 H                  7.71637000   -1.33949400   -0.19285700
 H                  6.49187600   -2.35837900    0.57930800
 H                  7.58200400   -3.03447600   -0.64283200
 C                  6.72401600   -1.50865000   -2.80747600
 H                  7.45429600   -0.69101500   -2.72040800
 H                  7.28724500   -2.38950800   -3.14869600
 H                  6.00713200   -1.24103200   -3.59111200
 H                  2.06747200   -0.62508400   -1.77810600

 