SMD(toluene)-M062X/6-31+G* Methyl 2,3-butadienoate (4b) Energy = -344.403495522 Free Energy = -344.334276 Number of Imaginary Frequencies = 0 Geometry C -0.78286600 -0.80788700 -0.00004200 C -1.99247200 -0.29666400 -0.00002100 C -3.19084600 0.21091900 0.00000400 H -0.62428300 -1.88275600 -0.00008700 H -3.70326600 0.43331800 -0.93315900 H -3.70326000 0.43323200 0.93319100 C 0.41447400 0.06921800 -0.00000100 O 0.41194900 1.27909000 0.00004000 O 1.53422200 -0.67043800 -0.00001400 C 2.76049500 0.06547000 0.00002000 H 3.55171000 -0.68374900 0.00001500 H 2.82852500 0.69222200 -0.89257500 H 2.82849900 0.69218300 0.89264400 TS5bN Energy = -538.400863519 Free Energy = -538.241683 Number of Imaginary Frequencies = 1 Imaginary Frequency = -481.3577 Geometry C 1.68454500 -0.66161000 1.26818200 C 0.67537900 -1.57247600 0.87269900 C 0.69481700 -1.68871400 -0.49945700 C 2.31829900 -0.16332200 0.13073900 C 1.96057500 -1.07585500 -1.01512800 H 1.85019700 -0.31303900 2.28190500 H -0.06272900 -2.00779700 1.53687800 H 0.03171100 -2.30734500 -1.09487500 H 3.23784600 0.41195500 0.15343400 H 2.72932400 -1.86491600 -1.06541900 H 1.90003900 -0.60520100 -1.99758500 C 0.94363300 1.31606000 -0.34088200 C 1.51850800 2.45668900 -0.00689100 C -0.16517900 0.70316900 -0.86045900 H 2.48858800 2.51936900 0.47707700 H 1.00753900 3.39438400 -0.21934900 H -0.25771800 0.48923400 -1.92021200 C -1.32615400 0.46100900 -0.01164000 O -1.40045000 0.68951100 1.18186100 O -2.35507700 -0.07023500 -0.71408600 C -3.53340400 -0.34423600 0.03941800 H -3.92514000 0.56994500 0.49326400 H -3.32866000 -1.07606200 0.82594400 H -4.25289200 -0.74903200 -0.67274600 TS5bX Energy = -538.399649945 Free Energy = -538.239598 Number of Imaginary Frequencies = 1 Imaginary Frequency = -465.6762 Geometry C -1.77927900 -1.65711000 -0.74860500 C -2.67764700 -0.60746600 -0.45077600 C -2.19295500 0.10546900 0.64562800 C -0.75430600 -1.64070400 0.17754400 C -1.14856400 -0.74846800 1.31123500 H -1.82789300 -2.29525800 -1.62429500 H -3.53583100 -0.32495600 -1.05136400 H -2.76112900 0.85969500 1.18015400 H 0.08153100 -2.33242000 0.20839200 H -1.65750800 -1.36673900 2.06990500 H -0.33575500 -0.21111700 1.80270900 C -0.79284400 1.29855300 -0.37241700 C 0.22161200 0.47597900 -0.78462800 C -1.26637800 2.52950700 -0.32126200 C 1.46060300 0.35095000 -0.01869400 O 1.67361000 0.79808600 1.09425300 O 2.39318200 -0.34621700 -0.70583000 C 3.64571500 -0.51209200 -0.04390400 H 0.21318500 0.03834000 -1.77648600 H -0.69034100 3.34238200 -0.76126000 H -2.20770700 2.79117300 0.15233700 H 4.12330800 0.45687200 0.12417300 H 4.25522600 -1.12114800 -0.71167800 H 3.51284300 -1.01949400 0.91531000 5bN Energy = -538.482835767 Free Energy = -538.316366 Number of Imaginary Frequencies = 0 Geometry C 1.95199700 -0.37445000 1.29588300 C 1.40029200 -1.42882700 0.68248800 C 1.15894400 -1.03672900 -0.76772000 C 0.65315400 1.18833000 -0.00656000 C 2.08989200 0.73888700 0.26380600 C 2.36176800 -0.09833800 -1.00395800 C 0.09843600 2.35018400 0.33013300 C 0.01082300 0.01951100 -0.77120100 H 2.15186200 -0.25402700 2.35570300 H 1.06277600 -2.35398500 1.13432300 H 1.00724900 -1.85223700 -1.47577900 H 2.77600600 1.55222500 0.50373100 H 2.28710500 0.48058900 -1.93156700 H 3.31932400 -0.62447900 -0.96206100 H 0.67719400 3.11228700 0.84731400 H -0.93941500 2.57740400 0.10372900 H -0.19889800 0.34484700 -1.79863200 C -1.29337400 -0.47225500 -0.18882000 O -1.47554600 -1.55014100 0.32892300 O -2.26512600 0.44112300 -0.33660500 C -3.53911500 0.08811600 0.20996300 H -4.19472700 0.93201300 -0.00283600 H -3.92044100 -0.81908000 -0.26492600 H -3.45956000 -0.06999200 1.28837900 5bX Energy = -538.483517189 Free Energy = -538.3175 Number of Imaginary Frequencies = 0 Geometry C -2.30885300 -0.80519400 -1.05313200 C -2.79839100 0.30203800 -0.48074900 C -1.91232700 0.63181100 0.71646700 C -0.58744100 1.09492800 0.11135100 C -0.00438400 -0.14631100 -0.58642300 C -1.08358900 -1.22605300 -0.25706900 C -1.51105900 -0.79162800 1.16099600 H -2.63397900 -1.26434800 -1.98145300 H -3.60135300 0.93618200 -0.84254700 H -2.32519600 1.31111300 1.46324000 H -0.73629300 -2.25195400 -0.38295300 H -2.36189400 -1.36796200 1.53495200 H -0.68936700 -0.80926000 1.88266200 C -0.03041900 2.30000300 0.20155200 C 1.36326200 -0.47752300 -0.03436700 O 1.60303500 -1.29030100 0.82932000 O 2.31196200 0.26385800 -0.62663400 C 3.64092300 0.09042500 -0.12543500 H -0.52517700 3.10544200 0.73939000 H 0.93044300 2.52088800 -0.25677000 H 4.26918700 0.75100900 -0.72217700 H 3.68675600 0.36989900 0.93008400 H 3.96167900 -0.94743600 -0.24233200 H 0.09888300 0.02299900 -1.66272200 TS6bE Energy = -538.395353413 Free Energy = -538.236026 Number of Imaginary Frequencies = 1 Imaginary Frequency = -445.7429 Geometry C -2.45607700 -1.14256500 -0.89068100 C -3.16756500 0.06957000 -1.02662100 C -3.09122900 0.77277700 0.16605800 C -1.91998000 -1.20521700 0.38942900 C -2.63830000 -0.18653500 1.23050100 H -2.25436500 -1.84587100 -1.69157800 H -3.59164700 0.44590500 -1.95170900 H -3.60320500 1.70653200 0.37446100 H -1.40674200 -2.06643000 0.80579200 H -2.06689000 0.24147200 2.05565700 H -3.53552200 -0.67205700 1.65044400 C -0.86392500 1.44228400 -0.03585100 C -0.25821800 0.24124300 0.08689500 C 0.84248200 -0.49600600 0.12684600 H -0.92954300 2.11136700 0.81849800 H -0.99289100 1.89392700 -1.01415700 H 0.83768600 -1.57533900 0.24569600 C 2.17724300 0.14229300 -0.00582800 O 2.40472300 1.32273100 -0.15200300 O 3.14937700 -0.78839800 0.05374100 C 4.48406600 -0.29626500 -0.07334300 H 5.12995500 -1.17109700 -0.00145400 H 4.70995000 0.41042400 0.72931200 H 4.61942700 0.19702400 -1.03928800 TS6bZ Energy = -538.390351479 Free Energy = -538.230808 Number of Imaginary Frequencies = 1 Imaginary Frequency = -442.4826 Geometry C 2.74424200 -0.75498100 -0.95650400 C 1.50509300 -1.34660300 -0.62540200 C 1.10962000 -0.89080300 0.62624700 C 3.13577600 0.08061700 0.07853400 C 2.31151600 -0.27352600 1.28176200 H 3.24258900 -0.84214900 -1.91649700 H 0.89591400 -1.95793200 -1.28168900 H 0.25198300 -1.26022100 1.17283900 H 4.07654000 0.61948900 0.12735800 H 2.11180800 0.52991500 1.99255900 H 2.83172300 -1.08163700 1.82308800 C 0.42897800 1.13620500 -0.09422600 C 1.59322300 1.80836200 -0.25865100 C -0.89691400 1.18829500 -0.16647400 H 2.04549200 2.36563000 0.55657600 H 1.93615800 2.05183900 -1.25952900 H -1.36747900 2.15655700 -0.33366500 C -1.86782600 0.07042900 -0.06979200 O -1.65005200 -1.12108600 -0.11623300 O -3.11467700 0.56871600 0.04134800 C -4.16440100 -0.39817400 0.08774700 H -4.18788800 -0.98037400 -0.83724600 H -5.08668500 0.17169300 0.19913800 H -4.02816300 -1.07277400 0.93671000 6bE Energy = -538.492148435 Free Energy = -538.325332 Number of Imaginary Frequencies = 0 Geometry C 2.43125400 -0.99694300 0.97395500 C 2.86173000 0.26323800 1.11211900 C 2.45870700 1.02419600 -0.14068300 C 0.90537200 1.16148400 -0.07883700 C 0.46521700 -0.28605200 -0.21243000 C 1.74340500 -1.10038500 -0.38634200 C 2.59173700 -0.09319800 -1.19624100 C -0.77372600 -0.79732900 -0.20445100 H 2.43749400 -1.78889200 1.71581800 H 3.30774000 0.71062600 1.99474600 H 2.98512400 1.95978400 -0.33375300 H 0.54337900 1.62598900 0.84167000 H 0.51793000 1.75366200 -0.91592900 H 1.59761700 -2.10337100 -0.78877100 H 3.62101200 -0.43604300 -1.33425700 H 2.14673500 0.17075200 -2.16232200 H -0.93721800 -1.86421500 -0.32909900 C -1.97357000 0.03754100 -0.02556100 O -1.99905700 1.24659600 0.09264600 O -3.08976800 -0.71649200 -0.00876500 C -4.31499300 -0.00406900 0.16291100 H -4.30970700 0.54799100 1.10624700 H -4.47225100 0.69427700 -0.66342200 H -5.09805900 -0.76228600 0.17137300 6bZ Energy = -538.490207560 Free Energy = -538.323391 Number of Imaginary Frequencies = 0 Geometry C -1.79551600 -1.25711700 -0.82994200 C -2.87298700 -0.47926500 -0.99516900 C -2.89078100 0.52575300 0.14637800 C -1.69456200 1.48934000 -0.11451800 C -0.50105500 0.55486100 0.03970300 C -1.08051500 -0.79886800 0.44109100 C -2.29358300 -0.33241700 1.27893600 H -1.39993700 -2.00364500 -1.51053900 H -3.55290100 -0.47198000 -1.84121200 H -3.83903300 1.02782800 0.34228500 H -0.37290800 -1.49555800 0.88121800 H -2.01185800 0.25291600 2.16174600 H -2.93514700 -1.16880700 1.56998500 C 0.77682100 0.91180500 -0.15266000 C 1.92251800 -0.00186700 0.00925700 O 1.88334700 -1.18939900 0.26282600 O 3.08374100 0.65753500 -0.17133200 C 4.26752900 -0.13133800 -0.05032300 H -1.72818800 1.96181200 -1.10072100 H -1.65496600 2.28155300 0.64299000 H 1.02215600 1.93013800 -0.44327600 H 5.09645300 0.54818400 -0.24759100 H 4.35099600 -0.54789200 0.95678400 H 4.26141000 -0.94495700 -0.78014500 TS5bN-7bE Energy = -538.402519677 Free Energy = -538.239596 Number of Imaginary Frequencies = 1 Imaginary Frequency = -358.1608 Geometry C 2.02307800 0.98845600 0.64095600 C 1.63414800 0.01175400 1.57952100 C 1.61878200 -1.21945000 0.96397100 C 2.11234700 0.31761900 -0.70721000 C 2.35962600 -1.14812000 -0.34682400 C 0.59386900 0.56605300 -0.94214900 C 0.31055400 1.89632000 -0.70420900 C -0.24780400 -0.53778900 -0.85820400 C -1.62182400 -0.57085400 -0.38340900 O -2.35179100 -1.54655800 -0.46373200 O -2.03920300 0.57432600 0.21029200 C -3.35938200 0.53977100 0.74633400 H 2.35506100 1.99416200 0.86413200 H 1.30505000 0.21788700 2.59145700 H 1.30332700 -2.14857700 1.42840400 H 2.77544400 0.76989900 -1.44385100 H 2.03194700 -1.86272700 -1.10326500 H 3.43229700 -1.31199500 -0.17475200 H 1.08788400 2.64230700 -0.82935100 H -0.70791000 2.26296400 -0.62707500 H 0.06890000 -1.48704600 -1.26975000 H -3.44768900 -0.23944600 1.50798400 H -4.09444400 0.35628800 -0.04165600 H -3.52227500 1.52157600 1.19257000 TS5bX-7bZ Energy = -538.399143540 Free Energy = -538.236595 Number of Imaginary Frequencies = 1 Imaginary Frequency = -347.834 Geometry C -2.65339600 -0.11893300 -0.09551100 C -2.18800100 -1.00503600 -1.08634100 C -1.03755500 -1.61083600 -0.63360100 C -1.61383900 -0.04852000 0.99546200 C -0.88289000 -1.38486700 0.84300200 C 0.31866400 0.85006200 -0.46086800 C -0.87332400 1.09205000 0.22796500 C -1.77038000 2.06158400 -0.16001800 C 1.52147600 0.31012000 0.13440000 O 1.71292900 0.02487100 1.31010200 O 2.51534500 0.18654900 -0.78538400 C 3.77173000 -0.24601900 -0.27502800 H -3.63900100 0.32614500 -0.05031300 H -2.62214600 -1.11950700 -2.07278800 H -0.43153800 -2.30685000 -1.20556200 H -1.95589200 0.22014600 1.99390600 H -1.44071800 -2.16295800 1.38366200 H 0.13828700 -1.38302500 1.21508800 H 0.45880400 1.33550100 -1.42296700 H -1.48494400 2.82699900 -0.88087700 H -2.68889900 2.23705600 0.38868000 H 3.69489700 -1.24993600 0.15210300 H 4.13856900 0.44139700 0.49236900 H 4.45147900 -0.25396100 -1.12781100 7bE Energy = -538.477868170 Free Energy = -538.313659 Number of Imaginary Frequencies = 0 Geometry C -3.02383300 -0.68486500 1.06673600 C -2.42021600 -1.49599500 -0.05832400 C -1.76729500 -0.41453000 -0.94042400 C -2.26938300 0.97998200 -0.43793200 C -2.95925200 0.63276300 0.85359300 C -0.79178300 1.44489200 -0.27713600 C -0.36493900 0.02175100 -0.55799900 C 0.78872200 -0.64493400 -0.45882500 H -3.46990200 -1.14847900 1.94276800 H -3.19291800 -2.05471800 -0.60191700 H -1.68732600 -2.22785500 0.30215100 H -1.87250300 -0.60112700 -2.01341800 H -2.88579900 1.58280300 -1.11141700 H -3.34138500 1.39042700 1.53323100 H -0.45560700 2.13991800 -1.05522800 H -0.49725800 1.84943000 0.69584700 H 0.85612600 -1.70349500 -0.69621700 C 2.02216700 0.03828900 -0.02956200 O 2.12164600 1.21647900 0.24800900 O 3.06540700 -0.81130000 0.01560400 C 4.31300700 -0.23572900 0.40546500 H 5.03564900 -1.05123600 0.38270300 H 4.60664600 0.55113700 -0.29404000 H 4.24469400 0.18202700 1.41307400 7bZ Energy = -538.477627011 Free Energy = -538.313578 Number of Imaginary Frequencies = 0 Geometry C 2.55475400 -1.38787900 -0.75368600 C 3.21537000 -0.25696000 -0.49010900 C 2.51509600 0.59283500 0.53387900 C 1.18961000 -0.19488900 0.80785300 C 1.29263700 -1.54390100 0.06197600 C 1.68445300 1.77149100 -0.05834100 C 0.44406500 0.91724000 0.09484600 C -0.82652300 1.09627100 -0.28053700 H 2.87785100 -2.13729600 -1.47208500 H 4.14499600 0.04690200 -0.96545200 H 3.14323300 0.85461200 1.39036900 H 0.88989400 -0.30886700 1.85319900 H 1.36853300 -2.38565200 0.76144500 H 0.41060100 -1.73123000 -0.55944000 H 1.93585200 2.07348400 -1.08081700 H 1.65926900 2.66285300 0.57864900 H -1.13186400 1.98432200 -0.82742300 C -1.87271200 0.11132200 0.04954600 O -1.72041500 -0.90033400 0.70461000 O -3.06376200 0.47413300 -0.46158300 C -4.15222700 -0.40609800 -0.17817400 H -4.30945600 -0.48475400 0.90058000 H -5.02415300 0.03870800 -0.65729700 H -3.95847200 -1.40005500 -0.58946100 TS6bE-8bN Energy = -538.395650561 Free Energy = -538.232812 Number of Imaginary Frequencies = 1 Imaginary Frequency = -359.1074 Geometry C 1.57938600 -1.25392600 0.53346900 C 1.92390400 -0.31366700 1.50745300 C 2.51717600 0.77722000 0.88629500 C 0.51474300 1.50455800 -0.66925000 C 0.50440700 0.14691900 -0.86082100 C 1.85348900 -0.61525300 -0.82039400 C 2.97028800 0.37791800 -0.49641000 C -0.49051000 -0.78596400 -0.54351200 C -1.89494300 -0.55343700 -0.16820100 O -2.70735100 -1.45278900 -0.05096900 O -2.20595000 0.73170600 0.07431400 C -3.56024100 0.97280800 0.45847800 H 1.30735200 -2.28913100 0.69766500 H 1.67327700 -0.37979800 2.56001300 H 2.84403600 1.67907500 1.39491200 H 1.31672900 2.12083000 -1.05557400 H -0.36453800 2.02059200 -0.30454200 H 2.02066100 -1.30410500 -1.64988300 H 3.06464100 1.19751500 -1.21052300 H 3.93977600 -0.13549500 -0.44197100 H -0.32255500 -1.82530900 -0.80220300 H -4.24399600 0.66555700 -0.33692800 H -3.63177000 2.04745500 0.62542500 H -3.80339500 0.42842700 1.37420700 TS6bZ-8bX Energy = -538.398842336 Free Energy = -538.235996 Number of Imaginary Frequencies = 1 Imaginary Frequency = -316.6294 Geometry C 1.83231200 -1.07505700 1.24821800 C 0.75948900 -1.13928800 0.35748500 C 1.14217700 -0.34431200 -0.87883800 C 2.67155700 -0.42775100 -0.86581900 C 2.89976800 -0.44989000 0.62078600 C -0.56200000 0.98642000 0.26807700 C 0.71651000 1.01994700 -0.30518100 C 1.66770100 1.92947500 0.07523500 C -1.67949100 0.15999800 -0.18650000 O -1.70672200 -0.61806400 -1.12684100 O -2.77192200 0.38378000 0.58131400 C -3.94069100 -0.34671000 0.21688700 H 1.80686700 -1.38412000 2.28693700 H -0.14322900 -1.72745900 0.45890600 H 0.62983600 -0.63478900 -1.79347100 H 3.17317900 0.37991100 -1.40121100 H 3.00468500 -1.37754800 -1.30682300 H 3.84923500 -0.21906500 1.09486100 H -0.85186800 1.79782600 0.93341300 H 1.41446900 2.69940000 0.80025000 H 2.62288900 2.03115100 -0.42282400 H -3.76614000 -1.42303500 0.29963800 H -4.24082000 -0.10932000 -0.80703700 H -4.71393000 -0.03566500 0.91948200 8bN Energy = -538.470323907 Free Energy = -538.306354 Number of Imaginary Frequencies = 0 Geometry C 0.62265100 -1.67792000 -0.18727000 C 1.70643600 -1.58500200 -0.96344600 C 2.72434700 -0.59660500 -0.44169400 C 1.96377800 0.09572300 0.70327300 C 0.68368400 -0.75383000 1.00068000 C -0.17893100 0.54325500 0.87213800 C 1.04107100 1.23811900 0.30032100 C 1.21621900 2.35165300 -0.40075300 C -1.43327700 0.47444600 0.04044100 H -0.21940300 -2.34009100 -0.37010900 H 1.86723500 -2.16233700 -1.87028300 H 3.04196800 0.11884100 -1.20958200 H 3.62665100 -1.11259900 -0.08826700 H 2.58375800 0.32495800 1.57493700 H 0.60033400 -1.27259900 1.95979600 H -0.45275100 0.92994700 1.86251200 H 2.20278700 2.63967500 -0.75874800 H 0.38146600 3.00033600 -0.65042500 O -1.70880600 1.19202000 -0.89188100 O -2.24207800 -0.50402600 0.48030800 C -3.46520600 -0.66833900 -0.24330000 H -4.06690900 0.24227300 -0.18894100 H -3.25754400 -0.90584700 -1.28960200 H -3.98514600 -1.49550100 0.23896700 8bX Energy = -538.471179724 Free Energy = -538.307028 Number of Imaginary Frequencies = 0 Geometry C -2.09721600 -1.30865700 -0.77202300 C -0.93906200 -1.01438700 0.14277300 C -1.40574300 0.28158000 0.88292200 C -2.89719100 0.49040700 0.56073600 C -3.13693500 -0.49667100 -0.55984000 C 0.21475600 -0.22436900 -0.53334600 C -0.41590300 1.05406300 0.02630000 C -0.20544300 2.34101200 -0.22179600 C 1.57528900 -0.46007800 0.07369000 H -2.06475100 -2.09758200 -1.51951900 H -0.61307800 -1.86686100 0.74477000 H -1.17420500 0.32166500 1.95118500 H -3.10861900 1.52347800 0.25890600 H -3.53914500 0.26890300 1.42308800 H -4.07336000 -0.53643800 -1.11024400 H 0.28140100 -0.27572100 -1.62462900 H -0.79037700 3.11238800 0.27517500 H 0.55482200 2.66684700 -0.92797900 O 1.79632500 -1.08147100 1.08846200 O 2.53332800 0.14887700 -0.63930500 C 3.86001300 0.04647900 -0.11274500 H 4.49179500 0.61568300 -0.79398900 H 3.90592200 0.47087600 0.89309100 H 4.17696900 -0.99875600 -0.08313400 Methyl Acrylate (1b) Energy = -306.348247844 Free Energy = -306.281648 Number of Imaginary Frequencies = 0 Geometry C 2.48366300 -0.00566800 0.00001300 C 1.31761500 -0.64931400 -0.00002100 C 0.04053100 0.11013400 0.00000300 O -0.05936600 1.31749800 0.00005000 O -1.01510200 -0.71703700 -0.00003400 C -2.29770100 -0.08511800 -0.00001200 H 2.51764800 1.08100600 0.00005700 H 3.42582600 -0.54536800 -0.00000300 H 1.24659300 -1.73279600 -0.00006500 H -2.41648400 0.53433300 0.89245900 H -2.41647800 0.53441000 -0.89243000 H -3.02601000 -0.89547800 -0.00004800 TS3bN Energy = -500.349976838 Free Energy = -500.192226 Number of Imaginary Frequencies = 1 Imaginary Frequency = -487.3381 Geometry C 0.89905400 -1.39638000 0.61564000 C 1.77542500 -0.50781100 1.26567900 C 2.39608900 0.30399400 0.30987800 C 0.88498900 1.69009900 -0.08934800 C -0.10851900 0.96364800 -0.73244400 C 0.97572000 -1.17950900 -0.75151500 C 2.22330000 -0.38930900 -1.02182600 H 1.53768600 2.32699100 -0.68015700 H 0.43372000 -1.73536200 -1.50955700 H 0.18534100 -2.04439600 1.11302100 H 1.84940900 -0.37859600 2.34034200 C -1.26076400 0.50581900 0.04277400 H 3.05736400 -1.09935400 -1.14389100 H 2.19678800 0.25838500 -1.89950800 O -2.21367900 -0.05723200 -0.73300300 C -3.35213100 -0.56028000 -0.03783300 O -1.37230100 0.59127000 1.25275500 H 0.70339600 2.02288000 0.92755300 H -4.00950700 -0.97379500 -0.80305200 H -3.05774200 -1.34088100 0.66930700 H -3.86117300 0.24149200 0.50356300 H 3.23971700 0.95112200 0.53140300 H -0.18613700 0.91759100 -1.81306500 TS3bX Energy = -500.348510199 Free Energy = -500.190851 Number of Imaginary Frequencies = 1 Imaginary Frequency = -460.4288 Geometry C 1.93668500 1.46231600 -0.31767900 C 2.80511000 0.36022500 -0.39448500 C 2.29294900 -0.67891000 0.39262800 C 0.76940800 -1.40537000 -0.88195900 C -0.15177200 -0.36899200 -0.96655100 C 0.89086800 1.14905300 0.54317500 C 1.29520700 -0.05744400 1.33549000 H 0.53052500 -2.25853000 -0.25111300 H 0.09677200 1.82856000 0.83729000 H 2.00557600 2.36136500 -0.92100200 H 3.65495400 0.27781800 -1.06443500 C -1.38490000 -0.39637000 -0.17378100 H -0.14201500 0.32259500 -1.80010500 H 1.84734300 0.29366600 2.22299100 H 0.48119600 -0.70111800 1.67164300 O -2.26140000 0.54674700 -0.58150000 C -3.48581600 0.60778200 0.14796700 O -1.63128800 -1.15375200 0.74868600 H 1.40427700 -1.62185400 -1.73367100 H -4.06225300 1.41144300 -0.31046000 H -4.02841000 -0.33810300 0.07259700 H -3.29539200 0.83159900 1.20115300 H 2.84249800 -1.58514300 0.62878000 3bN Energy = -500.415117063 Free Energy = -500.251432 Number of Imaginary Frequencies = 0 Geometry C 0.85374600 -1.14164200 0.97758600 C 1.75851500 -0.24967800 1.40256800 C 2.30047400 0.47453800 0.18310300 C 1.14154600 1.39105400 -0.32319800 C 0.08797200 0.36732000 -0.81405100 C 0.77491500 -1.01933100 -0.53448300 C 2.23378500 -0.65493600 -0.86399500 H 0.19549300 -1.75395900 1.58633100 H 1.98683900 0.01192900 2.43132600 H 3.25490200 0.98832900 0.30909200 H 1.48567700 2.02279800 -1.14796400 H -0.08969700 0.46115800 -1.89232900 C -1.25850000 0.49023000 -0.14063300 H 0.31926600 -1.85128700 -1.07161200 H 2.37031900 -0.29903900 -1.89200600 H 2.92821600 -1.47396900 -0.65519200 O -2.05096600 -0.54897800 -0.45570100 O -1.61833900 1.38990800 0.58374400 C -3.35750400 -0.53238100 0.12378000 H 0.74469400 2.03906800 0.46151500 H -3.29180900 -0.54371700 1.21476900 H -3.90793500 0.35542100 -0.19727200 H -3.85121900 -1.43521500 -0.23507000 3bX Energy = -500.414978572 Free Energy = -500.251604 Number of Imaginary Frequencies = 0 Geometry C 2.01259900 1.43877500 -0.01458200 C 2.82110900 0.42637100 -0.35415700 C 2.12434700 -0.86592800 0.03233200 C 0.93109600 -1.03516900 -0.96082500 C 0.00438300 0.15445800 -0.60493100 C 0.76591100 0.83347900 0.60443000 C 1.36334300 -0.40914600 1.29131800 H 1.25273900 -1.00727300 -2.00493600 H 0.14066000 1.50036000 1.20136500 H 2.14063000 2.49297200 -0.23982300 H 3.75144400 0.48848400 -0.91059000 C -1.37471500 -0.26644900 -0.15824400 H -0.11058600 0.87254800 -1.41952300 H 2.02757800 -0.14525300 2.11927800 H 0.60848400 -1.12891300 1.62433000 O -2.26688100 0.72055900 -0.34198200 C -3.59765100 0.44785200 0.10436400 O -1.67030900 -1.32851900 0.34424000 H 0.41926700 -1.98442300 -0.77737200 H -4.17685200 1.34008100 -0.13190000 H -4.00562100 -0.42003600 -0.41946000 H -3.60913200 0.26066100 1.18105800 H 2.75638000 -1.75099400 0.12128400 (U)B3LYP/6-31G* in gas phase Methyl 2,3-butadienoate (4b) Energy = -344.535050849 Free Energy = -344.467504 Number of Imaginary Frequencies = 0 Geometry C -0.78667000 -0.78837400 -0.00003000 C -2.00270500 -0.29068600 -0.00001800 C -3.21117700 0.19394800 -0.00000700 H -0.62225200 -1.86337200 -0.00006800 H -3.73498700 0.41163700 -0.92855300 H -3.73499600 0.41157200 0.92854900 C 0.41636500 0.08347900 0.00000600 O 0.42989700 1.29587300 0.00005300 O 1.53596000 -0.68276200 -0.00002000 C 2.77075900 0.04837000 0.00001000 H 3.55802000 -0.70629600 -0.00001700 H 2.84396600 0.68060800 -0.88916800 H 2.84396300 0.68054100 0.88923500 TS5bN Energy = -538.607602455 Free Energy = -538.450927 Number of Imaginary Frequencies = 1 Imaginary Frequency = -427.7994 Geometry C 1.79635300 -0.64079700 1.24053200 C 0.83306400 -1.60781600 0.86237400 C 0.81388200 -1.71053400 -0.51187600 C 2.34572000 -0.06810800 0.08881000 C 2.01412400 -0.99490800 -1.06266700 H 1.97645200 -0.30480700 2.25539200 H 0.15182500 -2.10241900 1.54478200 H 0.17644700 -2.36698500 -1.09289300 H 3.24027800 0.54569600 0.09465800 H 2.84163900 -1.71813200 -1.16555400 H 1.87951700 -0.51498000 -2.03393100 C 0.88066600 1.35430600 -0.31314800 C 1.39476800 2.52400500 0.02329300 C -0.22182700 0.71311200 -0.82160100 H 2.37431500 2.64105200 0.47725400 H 0.83040800 3.43811200 -0.15469000 H -0.32051600 0.52182400 -1.88548300 C -1.37227400 0.40647000 0.02439700 O -1.44108200 0.54467300 1.23446300 O -2.41108100 -0.07525300 -0.72407100 C -3.59225600 -0.38894900 0.01884500 H -3.96308000 0.48966700 0.55489100 H -3.39827900 -1.18292500 0.74695500 H -4.32501800 -0.72214600 -0.71826700 TS5bX Energy = -538.608669627 Free Energy = -538.451573 Number of Imaginary Frequencies = 1 Imaginary Frequency = -426.9252 Geometry C -1.92241900 -1.59051900 -0.80461700 C -2.73153200 -0.48573000 -0.44858600 C -2.16480100 0.15406100 0.66088200 C -0.89455000 -1.70781800 0.11039600 C -1.18238700 -0.81421700 1.27942500 H -2.04293000 -2.19071700 -1.70035100 H -3.57510600 -0.11635100 -1.02194500 H -2.68268200 0.90464800 1.24850800 H -0.11796600 -2.46420400 0.09943700 H -1.71990200 -1.40024200 2.04548300 H -0.31023200 -0.36205700 1.75623200 C -0.74808100 1.32047900 -0.32435300 C 0.27220200 0.50830000 -0.76131500 C -1.19415000 2.56382200 -0.28677100 C 1.49403100 0.31052000 0.01326400 O 1.68478800 0.62742900 1.17859400 O 2.45239500 -0.30078600 -0.74377700 C 3.69954000 -0.52100800 -0.07702400 H 0.26557200 0.11298900 -1.77129200 H -0.59574200 3.37006300 -0.70859000 H -2.13720900 2.85026300 0.16931500 H 4.14067400 0.42548100 0.24910400 H 4.34374200 -1.00739800 -0.81140100 H 3.56719300 -1.16295500 0.79917500 TS9b Energy = -538.604044522 Free Energy = -538.447905 Number of Imaginary Frequencies = 1 Imaginary Frequency = -419.6264 Geometry C -2.09170600 -0.11277400 1.31425700 C -3.38444100 -0.12663800 0.69456100 C -3.28373100 -0.68007300 -0.54996600 C -1.12418600 -0.57813500 0.41141300 C -1.88341300 -1.17136100 -0.76773000 H -1.88770300 0.24438200 2.31787100 H -4.29050100 0.26534300 1.14543800 H -4.08861400 -0.78760500 -1.26872700 H -0.19569000 -1.04335800 0.71455800 H -1.85687400 -2.26941500 -0.66837900 H -1.46233500 -0.93703900 -1.74797000 C 1.02934700 1.16707300 0.06333500 C -0.31052200 1.11310300 -0.19984000 C -1.25940700 1.91210800 -0.70610500 C 1.94679100 0.05218900 -0.07156700 O 3.21966400 0.42813100 0.25343700 C 4.20502500 -0.60099900 0.13437300 O 1.67791400 -1.09509800 -0.41547300 H 1.44430400 2.09051500 0.45781600 H -0.98229800 2.65838700 -1.44782200 H -2.31079000 1.82081200 -0.46847100 H 5.15375900 -0.13273800 0.40210100 H 3.98724300 -1.43250600 0.81177800 H 4.24634100 -0.98800000 -0.88828600 9b Energy = -538.631167863 Free Energy = -538.476136 Number of Imaginary Frequencies = 0 Geometry C 2.45470500 0.16664800 1.08777300 C 3.52334300 -0.43371500 0.43164300 C 3.09051900 -1.14818200 -0.67804400 C 1.15241600 -0.14498600 0.38660600 C 1.59284400 -1.06168900 -0.81214800 C -1.02103200 1.10153800 -0.17894300 C 0.37949400 1.09568200 -0.06548100 C 1.07476200 2.24555600 -0.39945300 C -1.91299700 -0.03093800 0.04453400 O -3.21190100 0.35857800 -0.09384700 C -4.18113600 -0.67892100 0.09456600 O -1.60201400 -1.18395700 0.31321900 H 2.51509000 0.75612300 1.99619700 H 4.55887800 -0.36348800 0.75275500 H 3.72447200 -1.71169600 -1.35422300 H 0.49209500 -0.72066900 1.04156200 H 1.10975600 -2.04576400 -0.74634800 H 1.28824600 -0.64046900 -1.78005700 H -1.51081200 2.02881300 -0.46132500 H 0.55540500 3.13553500 -0.74354900 H 2.15691200 2.28562500 -0.34423800 H -5.15150800 -0.20574500 -0.06148700 H -4.02913400 -1.48822900 -0.62561000 H -4.11558400 -1.09297100 1.10502500 TS9b-5bN Energy = -538.620001027 Free Energy = -538.460509 Number of Imaginary Frequencies = 1 Imaginary Frequency = -147.5131 Geometry C 2.47762400 0.34214600 0.85885800 C 2.01158500 -0.86098900 1.36630900 C 1.59577900 -1.67997400 0.31118400 C 0.69268800 0.96293900 -0.55342300 C 2.14911000 0.39224400 -0.60974400 C 2.12182600 -1.10430900 -0.97757300 C 0.56579600 2.26745900 -0.18365800 C -0.36880600 0.03422500 -0.67623800 H 2.85505700 1.18197800 1.42948100 H 1.92526400 -1.10812100 2.41910300 H 1.16343700 -2.66911600 0.41186800 H 2.80753200 1.01153500 -1.22285100 H 1.54492100 -1.34609700 -1.87290000 H 3.15234800 -1.45261400 -1.14942400 H 1.44219400 2.88545100 -0.00628400 H -0.40662100 2.73513400 -0.09129200 H -0.31256900 -0.79082100 -1.37166800 C -1.66553700 0.21379700 -0.03842600 O -2.00863100 1.11027600 0.71935400 O -2.51834300 -0.79441800 -0.40206900 C -3.82650600 -0.71206900 0.16891500 H -4.36918400 -1.58004400 -0.20971600 H -3.77942800 -0.73902700 1.26191800 H -4.32852000 0.21206600 -0.13373500 TS9b-5bX Energy = -538.613976557 Free Energy = -538.455056 Number of Imaginary Frequencies = 1 Imaginary Frequency = -99.5145 Geometry C -2.76944100 -0.09667400 -0.18603700 C -2.37672200 -1.12656200 -1.03548100 C -1.26310700 -1.76882200 -0.50076700 C -1.70180900 0.10197600 0.85755300 C -1.03740600 -1.28887700 0.90208500 C 0.42765400 0.87301300 -0.48158600 C -0.81458600 1.18557400 0.13994100 C -1.42681400 2.38197900 -0.08003400 C 1.57908000 0.23440200 0.12227900 O 2.60711800 0.16045200 -0.78057600 C 3.82224300 -0.39095400 -0.26866400 O 1.70945500 -0.16587200 1.27574100 H -3.61811400 0.56142600 -0.32886700 H -2.85077600 -1.37481400 -1.97952400 H -0.73430300 -2.59795500 -0.95847500 H -2.05283600 0.46860900 1.82460400 H -1.60957900 -1.92590800 1.59709500 H -0.00380200 -1.27878300 1.24295000 H 0.63552700 1.35398900 -1.43313500 H -0.91762700 3.19188100 -0.59495000 H -2.41792200 2.59945900 0.30874800 H 4.53151900 -0.36082300 -1.09767400 H 4.19627400 0.19791600 0.57449200 H 3.67450400 -1.42196100 0.06769200 5bN Energy = -538.682048540 Free Energy = -538.517672 Number of Imaginary Frequencies = 0 Geometry C 2.01323700 -0.40234800 1.26008500 C 1.43367500 -1.44521300 0.65027300 C 1.14299600 -1.02974900 -0.78786300 C 0.66960100 1.19398500 0.02186800 C 2.11660000 0.73066000 0.23842100 C 2.34938800 -0.09468700 -1.05222700 C 0.12411200 2.34793400 0.40018700 C -0.00447600 0.03815000 -0.74674800 H 2.24824700 -0.29822700 2.31417400 H 1.10695900 -2.37555600 1.09737300 H 0.96413200 -1.83753600 -1.50016600 H 2.81837600 1.53513200 0.46733700 H 2.25734800 0.49539600 -1.97230200 H 3.30482700 -0.62725500 -1.04458400 H 0.71249900 3.10580800 0.91192900 H -0.92172400 2.57480500 0.21674600 H -0.23043000 0.38401700 -1.76411000 C -1.30754600 -0.45902100 -0.15122800 O -1.47496200 -1.50400000 0.43917900 O -2.30578100 0.42701400 -0.38390500 C -3.58659300 0.06819500 0.16079900 H -4.25939000 0.88115100 -0.11408800 H -3.93304800 -0.87778600 -0.26379400 H -3.52781500 -0.03150500 1.24789600 5bX Energy = -538.683104100 Free Energy = -538.51859 Number of Imaginary Frequencies = 0 Geometry C -2.29604400 -0.82458200 -1.07451300 C -2.81132600 0.27112200 -0.49958600 C -1.93935400 0.60973000 0.71155200 C -0.61268400 1.10468700 0.12446700 C 0.00715000 -0.12650700 -0.57090500 C -1.06916100 -1.23047200 -0.26693500 C -1.52454700 -0.81646100 1.15443300 H -2.60336900 -1.28425900 -2.00851400 H -3.62028100 0.89416900 -0.86696700 H -2.37732000 1.27413100 1.45896400 H -0.70326100 -2.25003100 -0.39554300 H -2.37362400 -1.40756500 1.51057800 H -0.71282400 -0.83679400 1.88665000 C -0.08810900 2.32516700 0.21242400 C 1.37956000 -0.45555300 -0.01122600 O 1.62116000 -1.24832200 0.87397700 O 2.33624400 0.27115300 -0.63678500 C 3.67455200 0.07357600 -0.15060200 H -0.60428500 3.12458000 0.73844400 H 0.87330500 2.56800200 -0.23164800 H 4.30449500 0.72764900 -0.75431600 H 3.74288200 0.34213900 0.90696400 H 3.97662300 -0.97006100 -0.27156000 H 0.11821000 0.05115900 -1.64524200 TS9b-7bE Energy = -538.619503063 Free Energy = -538.461096 Number of Imaginary Frequencies = 1 Imaginary Frequency = -520.3391 Geometry C -3.78660000 -0.15260000 0.46612500 C -2.66212900 -1.12761000 0.72775200 C -1.58474900 -0.75590900 -0.34383000 C -2.19316800 0.42912600 -1.07533200 C -3.49256100 0.69515600 -0.56253300 C -0.60751300 1.25414700 0.50757000 C -0.30760600 -0.08216400 0.11756000 C 0.92712700 -0.62081800 -0.14289900 H -4.71388900 -0.15442300 1.03061300 H -2.99955400 -2.16744600 0.61542300 H -2.27318800 -1.04462100 1.75032500 H -1.37300100 -1.61564500 -0.98892400 H -1.78401300 0.81361000 -2.00124400 H -4.14174500 1.48616600 -0.92491900 H 0.18531500 1.98979300 0.58871700 H -1.53815700 1.46919400 1.01676800 H 0.99356400 -1.63303000 -0.52948500 C 2.19562900 0.07230000 0.05682100 O 2.36764000 1.22202300 0.43604200 O 3.24173600 -0.75389600 -0.24502800 C 4.53854100 -0.17350500 -0.07851100 H 4.66093600 0.70140100 -0.72409600 H 4.69810500 0.13515300 0.95905300 H 5.24879500 -0.95390800 -0.35667200 TS9b-7bZ Energy = -538.611196336 Free Energy = -538.452914 Number of Imaginary Frequencies = 1 Imaginary Frequency = -412.5779 Geometry C 1.70263700 -1.68496400 -0.74435700 C 2.69995600 -0.78243200 -1.00352100 C 2.75791200 0.18332800 0.02911300 C 1.53678600 0.00951900 0.92400700 C 1.09620600 -1.44241800 0.60898200 C 1.48718000 2.22491800 -0.03187700 C 0.67751500 1.11972100 0.26960200 C -0.59043200 1.01598300 -0.27814700 H 1.43723100 -2.52352400 -1.38062300 H 3.35866800 -0.80007400 -1.86568500 H 3.62846700 0.78093200 0.26259900 H 1.70701900 0.19112500 1.98832800 H 1.55438200 -2.12562900 1.34255000 H 0.01979200 -1.59351000 0.67288700 H 1.11534900 3.02528800 -0.66962500 H 2.35145800 2.47076200 0.57025900 H -0.86363800 1.75976900 -1.02215200 C -1.68630700 0.15922300 0.13591900 O -1.73109400 -0.62332700 1.07946500 O -2.77197200 0.36466500 -0.67247200 C -3.94114500 -0.37664900 -0.31664500 H -4.26421500 -0.13572900 0.70073500 H -4.70610400 -0.08386300 -1.03793900 H -3.75572800 -1.45362400 -0.37572100 7bE Energy = -538.682476875 Free Energy = -538.520537 Number of Imaginary Frequencies = 0 Geometry C -3.11967600 -0.64962600 1.04074900 C -2.43309600 -1.50229000 -0.00542800 C -1.75307900 -0.44983000 -0.91812500 C -2.27276700 0.96603600 -0.47160500 C -3.04619200 0.66022000 0.78304500 C -0.79092300 1.42783300 -0.26018600 C -0.35028700 0.00476500 -0.54025100 C 0.82007700 -0.63994800 -0.45644900 H -3.62248200 -1.08482500 1.90075800 H -3.15666300 -2.11756000 -0.55945600 H -1.70443200 -2.19706000 0.43275100 H -1.85365600 -0.68366700 -1.98362500 H -2.84180800 1.55579900 -1.19926800 H -3.47662000 1.43969600 1.40690000 H -0.42713400 2.14126900 -1.00932500 H -0.52579700 1.82109600 0.72600100 H 0.90089100 -1.69639700 -0.69821000 C 2.04972500 0.04982400 -0.02903900 O 2.15074200 1.22910600 0.25977000 O 3.09999100 -0.81219900 0.00660800 C 4.34797700 -0.23474000 0.41094200 H 5.07275200 -1.04936400 0.38000500 H 4.64310500 0.56712300 -0.27188000 H 4.27541900 0.17516500 1.42240700 7bZ Energy = -538.682426051 Free Energy = -538.52041 Number of Imaginary Frequencies = 0 Geometry C 2.65940600 -1.36275700 -0.72312500 C 3.27745100 -0.21236000 -0.43614700 C 2.50736200 0.62555400 0.54870100 C 1.19063400 -0.20240300 0.78169400 C 1.36105400 -1.54956400 0.02909500 C 1.65312400 1.78488700 -0.07160400 C 0.42290300 0.90634200 0.07816200 C -0.85879900 1.08083400 -0.26975300 H 3.03687900 -2.10953600 -1.41763900 H 4.22173800 0.11172700 -0.86708100 H 3.09174500 0.91475600 1.42939200 H 0.87168200 -0.34637100 1.81804900 H 1.41847300 -2.39432400 0.72938600 H 0.51007800 -1.75841000 -0.62795700 H 1.91342900 2.07535300 -1.09632800 H 1.61174900 2.69433900 0.54132100 H -1.18020800 1.98340100 -0.78280100 C -1.89815100 0.08334600 0.03860700 O -1.73664000 -0.97540300 0.62071500 O -3.11095700 0.49741700 -0.41313300 C -4.19686600 -0.40259300 -0.15715800 H -4.32426000 -0.55999700 0.91766900 H -5.08093600 0.07553000 -0.58093100 H -4.01830400 -1.37031100 -0.63456800 M062X/6-31+G* Geometries for EDA calculations at a consistent average C-C bond forming distance of 2.3 angstrom. Complex 5aN Energy = -721.121981914 Geometry C 2.15008800 1.25495000 -0.63209800 C 2.65234900 2.44479700 -0.35444900 C 1.20443400 0.48789000 -1.23448900 B -0.21027300 0.29948700 -0.66751800 O -1.22250700 -0.32444000 -1.37118000 C -2.30916500 -0.53912000 -0.45178300 O -0.62753900 0.72937300 0.57490800 C -3.62799500 -0.41567800 -1.19869200 C -2.05833700 0.56897100 0.62499100 C -2.14991600 -1.95438100 0.10426500 C -2.67510400 1.91443100 0.24444200 C -2.46337800 0.18482000 2.03943200 H 3.49148600 2.60046800 0.31624700 H 2.21750700 3.32798000 -0.81786600 H 1.41749800 0.08472000 -2.22431500 H -3.71672900 -1.23124800 -1.92275000 H -4.47222600 -0.48102500 -0.50244400 H -3.69107600 0.52960600 -1.74207900 H -2.13699200 -2.65973200 -0.73206900 H -1.20601400 -2.05679600 0.65027700 H -2.97323000 -2.22139500 0.77472600 H -2.29419500 2.67949800 0.92711600 H -2.39765700 2.19876500 -0.77592100 H -3.76734100 1.89144900 0.31807200 H -3.53677200 -0.03215400 2.08892100 H -1.91093400 -0.69148200 2.38690700 H -2.24870800 1.01495800 2.71907300 C 2.64891900 -0.33143700 1.48230800 C 1.65968000 -1.28615900 1.14169500 C 1.85207600 -1.68357600 -0.16441700 C 3.45886600 -0.10714300 0.37727000 C 3.22329900 -1.23817900 -0.58765700 H 2.68404800 0.22784600 2.41050100 H 0.81960500 -1.55482000 1.77187000 H 1.25895400 -2.41666800 -0.70148000 H 4.37753000 0.46886800 0.39460600 H 3.35484100 -1.00160900 -1.64349500 H 3.93150600 -2.04280200 -0.32685400 Complex 5aX Energy = -721.121569543 Geometry C 1.16559500 0.38354900 -1.08322900 C 2.03544300 1.29649600 -0.58066400 C 2.49229100 2.53269200 -0.50406800 B -0.27799800 0.21583800 -0.58206700 O -0.78901800 0.79475300 0.56298400 C -2.21866200 0.60412300 0.53228400 O -1.21967800 -0.54624500 -1.24270100 C -2.82578900 1.85196100 -0.10737900 C -2.35952700 -0.66528400 -0.36924100 C -2.73020700 0.43737700 1.95407300 C -2.18908700 -1.96479500 0.41723500 C -3.62641800 -0.71662200 -1.20787900 H 1.44517100 -0.13782700 -1.99688900 H 2.02474600 3.30898100 -1.10694500 H 3.31605600 2.83530000 0.13382900 H -2.47441400 1.97573000 -1.13707400 H -3.91976200 1.80738000 -0.11217400 H -2.51431600 2.72884500 0.46748800 H -2.60046700 1.37560200 2.50177800 H -3.79711200 0.18596800 1.95084100 H -2.18589600 -0.34641800 2.48560500 H -1.29926400 -1.92379500 1.05522000 H -3.05923500 -2.17062500 1.04921800 H -2.06758800 -2.79033700 -0.29046300 H -3.64044600 -1.64051200 -1.79392700 H -4.51472600 -0.70316400 -0.56592900 H -3.67819300 0.12620500 -1.90048300 C 3.92888700 -0.63388000 -0.06027200 C 3.06163600 -1.69565900 -0.41719400 C 1.87625600 -1.55626400 0.27470400 C 3.27365700 0.19761500 0.83553200 C 2.08844600 -0.55682400 1.37417700 H 4.89592800 -0.43600300 -0.50951300 H 3.25410200 -2.42927400 -1.19242000 H 1.03655700 -2.24192800 0.22302000 H 3.74166800 1.01913600 1.36679700 H 2.43038100 -1.10985500 2.26569400 H 1.22305200 0.04577700 1.65409300 Complex 6aE Energy = -721.115308537 Geometry C 2.06143100 1.23676600 -0.37101700 C 1.64696200 -0.02080000 -0.12913100 C 0.69453200 -0.92188900 0.07293500 B -0.79082100 -0.47646000 0.03786800 O -1.83410700 -1.33593900 0.29700600 C -3.05315400 -0.64486900 -0.04687900 C -2.62560700 0.85490800 0.07209200 O -1.22005800 0.79922400 -0.24615900 C -3.40624900 -1.04762100 -1.47803800 C -4.15417100 -1.07399400 0.90913900 C -3.31759900 1.79466000 -0.90216700 C -2.73902600 1.39259400 1.49828100 H 2.06448900 1.63189800 -1.38338100 H 2.12701800 1.96254100 0.43213400 H 0.93459800 -1.96596500 0.26798500 H -2.62418800 -0.73600400 -2.17834400 H -3.49346600 -2.13695800 -1.52592800 H -4.35687600 -0.60660500 -1.79514100 H -4.38127400 -2.13273100 0.75234700 H -3.85296600 -0.94060500 1.95038700 H -5.06798100 -0.49627700 0.72769200 H -4.40187900 1.78538500 -0.74161800 H -2.95588100 2.81502300 -0.74349400 H -3.11137200 1.51716400 -1.93823100 H -3.78424000 1.52784500 1.79522000 H -2.25582700 0.71759900 2.21250200 H -2.23363900 2.36135100 1.54871000 C 4.04750100 -0.70423600 1.13508100 C 4.56172000 0.59880600 0.91063200 C 4.40374100 0.91753400 -0.42281100 C 3.56494000 -1.20532300 -0.05923100 C 4.12113300 -0.35680300 -1.16881400 H 3.93772500 -1.17644700 2.10512100 H 4.90097800 1.27868400 1.68472000 H 4.75238900 1.82927600 -0.89635700 H 3.18764100 -2.21139000 -0.20792700 H 3.50059200 -0.27067400 -2.06185700 H 5.09187900 -0.79068900 -1.46415500 Complex 6bZ Energy = -721.112779743 Geometry C -1.95992200 -1.37305900 -0.21757700 C -3.25347600 -1.69016500 -0.42843900 C -0.66895900 -1.67509600 -0.31293700 B 0.61830100 -0.83052800 -0.12703200 O 1.85049200 -1.42545100 -0.28678500 C 2.85209300 -0.47023100 0.11448200 C 2.10591900 0.88858500 -0.08090800 O 0.72956900 0.51499000 0.14687200 C 3.18508200 -0.75880500 1.57798700 C 4.08715300 -0.65060100 -0.75349300 C 2.19204200 1.41288600 -1.51348600 C 2.49045700 1.97997200 0.90424000 H -3.84901600 -2.18528800 0.33280100 H -3.65203900 -1.70100600 -1.43755500 H -0.47215900 -2.70618100 -0.62494500 H 2.30501500 -0.62388000 2.21567800 H 3.51329300 -1.79856300 1.66502200 H 3.98588100 -0.10741500 1.94298600 H 4.82924400 0.12582900 -0.53435800 H 4.53966600 -1.62521400 -0.54762900 H 3.83656700 -0.60983200 -1.81576400 H 1.91931700 0.63577300 -2.23515300 H 1.49046400 2.24493500 -1.62576800 H 3.19923500 1.77196400 -1.74829500 H 3.55593700 2.22074800 0.81390100 H 1.91517500 2.88565800 0.68948400 H 2.28335200 1.68042800 1.93384300 C -3.67956000 1.16263400 -0.83721500 C -2.32913700 1.35098500 -0.44584300 C -2.10718700 0.67522500 0.74102300 C -4.30859400 0.36583100 0.09827700 C -3.44752600 0.33933400 1.32920900 H -4.10800600 1.48449300 -1.78037600 H -1.55861400 1.83927800 -1.03219000 H -1.19407100 0.72557000 1.31882400 H -5.35821500 0.09114000 0.08815500 H -3.49105600 -0.56391100 1.93923900 H -3.74332400 1.19286100 1.96279100 Complex 5bN Energy = -538.388612551 Geometry C 0.94096900 1.32275900 -0.33498500 C 1.51240800 2.46245700 0.00429600 C -0.15875900 0.70002600 -0.85800000 H 2.48177000 2.52427400 0.48859500 H 0.99938300 3.39949300 -0.20132300 H -0.26022600 0.51084800 -1.92158400 C -1.31968000 0.44951300 -0.00646500 O -1.38149500 0.64664100 1.19039300 O -2.35599800 -0.06099900 -0.71663000 C -3.53291000 -0.32457600 0.04068300 H -3.90087000 0.59185400 0.50893500 H -3.33061900 -1.06362100 0.82066100 H -4.26185700 -0.71032500 -0.67139200 C 1.66758000 -0.68574700 1.27141800 C 0.65850800 -1.58114000 0.84368400 C 0.69051700 -1.66343000 -0.53110500 C 2.32013000 -0.17003400 0.15404300 C 1.97372300 -1.05741800 -1.01538200 H 1.81575200 -0.35442600 2.29295200 H -0.09472000 -2.01850500 1.48862000 H 0.03055500 -2.26489400 -1.14670300 H 3.23948800 0.40413200 0.19927700 H 2.73326100 -1.85455400 -1.06963900 H 1.93311900 -0.56386100 -1.98762000 Complex 5bX Energy = -538.387886030 Geometry C -0.79366800 1.30218000 -0.37646100 C 0.21717400 0.47682300 -0.78591100 C -1.27468400 2.52912500 -0.32096300 C 1.45612600 0.34822200 -0.01514300 O 1.65968900 0.77270600 1.10549100 O 2.39474600 -0.33543800 -0.71171900 C 3.64320800 -0.49768700 -0.04405500 H 0.21659900 0.04886500 -1.78184100 H -0.70352900 3.34770200 -0.75461000 H -2.21795000 2.78113600 0.15286800 H 4.10132400 0.47536600 0.15019100 H 4.26425300 -1.08532400 -0.71926500 H 3.50556700 -1.01988800 0.90619100 C -1.76837200 -1.65806400 -0.74975300 C -2.67937100 -0.62145800 -0.44500000 C -2.19743300 0.09527500 0.64854700 C -0.73592800 -1.62632300 0.16781200 C -1.13761500 -0.74399000 1.30855000 H -1.81313400 -2.29544500 -1.62578100 H -3.54306600 -0.34783000 -1.04102400 H -2.76798400 0.84668400 1.18395300 H 0.10961400 -2.30587800 0.19174800 H -1.63378700 -1.37376000 2.06605500 H -0.33000700 -0.19439000 1.79560000 Complex 6bE Energy = -538.382517214 Geometry C -0.85123700 1.43994300 -0.04710700 C -0.25427100 0.23595900 0.08378800 C 0.84338000 -0.50306200 0.13031500 H -0.91280200 2.11438000 0.80256600 H -0.98435600 1.88305800 -1.02789700 H 0.84188400 -1.58140300 0.25502500 C 2.17762700 0.13965600 -0.00333100 O 2.40266400 1.31877300 -0.14330300 O 3.15244800 -0.79326500 0.04868000 C 4.48096500 -0.29021300 -0.07735400 H 5.13335500 -1.16008200 -0.01221100 H 4.69743700 0.41717200 0.72685800 H 4.60586900 0.21444000 -1.03850000 C -2.46366500 -1.14543100 -0.88373800 C -3.17287900 0.06811000 -1.02464600 C -3.09090300 0.77826000 0.16212700 C -1.92388700 -1.20189000 0.39380100 C -2.63671100 -0.17594000 1.23157600 H -2.26695600 -1.85426000 -1.68031900 H -3.60083200 0.43859700 -1.94985400 H -3.59946800 1.71435200 0.36645800 H -1.41280500 -2.06191700 0.81426100 H -2.05887600 0.25493700 2.05064100 H -3.53387000 -0.65568400 1.65738200 Complex 6bZ Energy = -538.379489062 Geometry C 0.43334500 1.14426400 0.06650100 C 1.59513400 1.81853700 0.23960500 C -0.89212000 1.19371600 0.13718200 H 2.06144500 2.36310000 -0.57565800 H 1.93131300 2.06510600 1.24113700 H -1.36500800 2.16033400 0.30409900 C -1.86094600 0.07331000 0.04354800 O -1.64101400 -1.11751200 0.04270000 O -3.11479100 0.57107300 -0.00562700 C -4.15532400 -0.40224000 -0.05238800 H -4.12046800 -1.03881000 0.83503700 H -5.08556600 0.16332700 -0.08429800 H -4.05304500 -1.02730000 -0.94289800 C 2.70669000 -0.75971900 0.98970500 C 1.46766100 -1.33607200 0.63071700 C 1.11150500 -0.88499100 -0.63365700 C 3.13685400 0.06270300 -0.03924600 C 2.33902600 -0.28877700 -1.26160900 H 3.17967000 -0.84839200 1.96187000 H 0.83005300 -1.93397500 1.27157600 H 0.26301100 -1.24873500 -1.19724200 H 4.08541200 0.58863800 -0.06690800 H 2.16749100 0.51207400 -1.98244600 H 2.86117600 -1.10825200 -1.78299600 Complex 3aN Energy = -683.067162415 Geometry C 1.29332600 -0.04633100 1.42959800 C 2.14458400 -1.13150300 1.34225400 B -0.10486300 -0.03460600 0.79158800 O -0.54474500 -0.96999700 -0.12445800 O -1.07355100 0.90688800 1.07805800 C -1.95937400 -0.76525000 -0.30390600 C -2.14114200 0.72888800 0.12880300 C -3.46670500 1.03971000 0.80643700 C -1.89151800 1.71425000 -1.01280500 C -2.32057500 -1.05632200 -1.75231700 C -2.67612100 -1.74224900 0.62724200 H 1.52927300 0.73973100 2.14605600 H 2.95168700 -1.26252800 2.06088100 H 1.80817500 -2.04253500 0.85605800 H -3.49948600 2.10034000 1.07322900 H -3.59365900 0.45506000 1.72013900 H -4.30437500 0.82906900 0.13149400 H -1.84698500 2.72609400 -0.59892100 H -2.68910400 1.67674300 -1.76200700 H -0.93637900 1.50748700 -1.50673100 H -1.70132900 -0.47650600 -2.44104400 H -3.37447500 -0.82257400 -1.94259000 H -2.16096500 -2.11827000 -1.96229500 H -3.76332700 -1.68713600 0.50913200 H -2.42547200 -1.54068800 1.67383900 H -2.34997800 -2.75864400 0.38801800 C 2.78640500 -0.68062500 -1.31811100 C 1.92228100 0.43197800 -1.40431600 C 2.17381600 1.28243600 -0.34044600 C 3.58527200 -0.54763200 -0.18925800 C 3.51132400 0.89757300 0.23292000 H 2.73819200 -1.55845600 -1.95315600 H 1.11141300 0.52867000 -2.11760800 H 1.70100500 2.24572000 -0.17784600 H 4.42717100 -1.19146400 0.04474400 H 3.66050300 1.09828300 1.29423500 H 4.28420000 1.44376800 -0.33365600 Complex 3aX Energy = -683.067821937 Geometry C 1.24990000 -0.78895600 1.05142400 C 2.04236400 0.10156600 1.74996300 B -0.17033600 -0.43271300 0.57822600 O -0.72172100 0.83092500 0.69617300 O -1.04341500 -1.31977900 -0.01870800 C -1.93806900 0.84103700 -0.07703100 C -2.32890300 -0.67291200 -0.09423100 C -3.04229200 -1.13225200 -1.35572700 C -3.11882400 -1.09367900 1.14470500 C -1.58312100 1.37630000 -1.46423100 C -2.95001800 1.75323500 0.59734700 H 1.54330300 -1.83604600 1.03461000 H 1.65376100 1.08904200 1.99350800 H 2.84850700 -0.24704600 2.38824800 H -2.41998700 -0.98624600 -2.24164300 H -3.98224100 -0.58423000 -1.48914400 H -3.27568000 -2.19824900 -1.27595000 H -2.62105500 -0.75824500 2.06056000 H -3.17756000 -2.18566600 1.16893700 H -4.13625200 -0.68951600 1.12911200 H -0.86029400 0.72240600 -1.96466900 H -1.12993100 2.36636200 -1.35472100 H -2.46917600 1.46781800 -2.10090500 H -3.91826000 1.69932800 0.08608900 H -2.59755100 2.78827000 0.55462300 H -3.08995100 1.48417100 1.64643800 C 4.08375900 -0.22432800 -0.13351000 C 3.26194500 -1.02853400 -0.95366100 C 3.38598000 0.92535300 0.21440700 C 2.05532800 -0.38083200 -1.15685400 C 2.23571000 1.05538600 -0.75085200 H 5.04762100 -0.52020900 0.26702900 H 3.49420200 -2.03805100 -1.27520300 H 3.81671500 1.77090400 0.74143600 H 1.25889600 -0.73836000 -1.80223400 H 2.60940400 1.60340400 -1.63258000 H 1.34759100 1.56703900 -0.37726900 Complex 3bN Energy = -500.338967679 Geometry C 0.87220700 1.71002300 -0.06129500 C -0.10066000 0.99273700 -0.72133800 H 1.55164800 2.34468600 -0.62297700 C -1.24585700 0.49583100 0.04590200 O -2.20148900 -0.04128900 -0.74654100 C -3.33905500 -0.55315800 -0.05848800 O -1.34531400 0.53173600 1.25661400 H 0.70371300 1.98274100 0.97496500 H -4.01296100 -0.91968200 -0.83213700 H -3.04633200 -1.36579400 0.61200300 H -3.81839100 0.23431900 0.52824300 H -0.17523100 0.96165400 -1.80290800 C 0.90387100 -1.41491400 0.55747600 C 1.79057900 -0.55028300 1.23984100 C 2.43163800 0.26541800 0.31608300 C 0.99002200 -1.16569500 -0.79693200 C 2.23804400 -0.36585400 -1.04162300 H 0.44168600 -1.68893400 -1.57280000 H 0.18063700 -2.06556400 1.03626300 H 1.85674300 -0.45224300 2.31769000 H 3.06689200 -1.07522000 -1.19976300 H 2.21083200 0.31714400 -1.89227300 H 3.26470400 0.91929800 0.55447700 Complex 3bX Energy = -500.338041324 Geometry C 0.74344300 -1.39805600 -0.91520300 C -0.15251500 -0.35412100 -0.98171000 H 0.51199100 -2.24378100 -0.27211900 C -1.37811500 -0.38048600 -0.17230700 H -0.13542100 0.35938200 -1.79633400 O -2.25497500 0.57081500 -0.56234400 C -3.48591200 0.59493300 0.15579500 O -1.61544000 -1.14592100 0.74262500 H 1.40969500 -1.59689100 -1.74607800 H -4.07490500 1.39183800 -0.29684100 H -3.99988000 -0.36488800 0.06397900 H -3.30710700 0.80167700 1.21414300 C 1.95904300 1.46172400 -0.30432700 C 2.82710100 0.34935000 -0.37546400 C 2.31758200 -0.67387200 0.41588700 C 0.91586200 1.16096900 0.55229200 C 1.29587400 -0.06034700 1.33587900 H 0.11730600 1.83959700 0.83452800 H 2.03816700 2.35885100 -0.90865800 H 3.68054000 0.26404500 -1.03985800 H 1.83165000 0.28135200 2.23758300 H 0.47255400 -0.70325300 1.65071200 H 2.84313600 -1.59648500 0.64070400