    46
 1L-IMes initial association
I       0.43815868     -0.69552455     -0.50309068
C       0.67335839      1.31728947      0.11388595
C      -1.71320900     -0.48760561     -0.19465740
C      -2.48715895      0.22846184     -1.11222651
C      -4.49009438     -0.37569321      0.12674511
C      -3.86901935      0.27273469     -0.93238427
H      -4.47267673      0.83009185     -1.63992782
C      -2.31292273     -1.14926221      0.88435610
C      -3.69554609     -1.07911246      1.02658252
H      -4.16574975     -1.58539226      1.86291825
C       1.63542179      2.09272978     -0.51038986
H       2.27554237      1.65816841     -1.26352479
C      -0.14097383      1.81769778      1.11385053
H      -0.89593622      1.20173541      1.58207688
C       0.97395241      3.94128394      0.89086033
H       1.09282984      4.97222644      1.19605650
C       0.02265830      3.14119063      1.50635897
H      -0.59970963      3.54008107      2.29614835
C       1.77418667      3.41741964     -0.11582250
H       2.51584622      4.03834065     -0.60045768
C       3.51334005     -1.06905871      0.12042917
C       3.39393933     -0.27228487      1.42433352
H       3.53944124      0.79256384      1.23561162
H       2.40759640     -0.40497333      1.87732667
H       4.13857862     -0.59795294      2.15369005
C       4.90828726     -0.86019686     -0.46952392
H       5.69122862     -1.19451255      0.21520044
H       5.00009250     -1.41629959     -1.40358286
H       5.06427624      0.19791530     -0.68695873
C       3.30984661     -2.55977977      0.41545701
H       2.33295489     -2.73701616      0.87221250
H       3.36102034     -3.12872471     -0.51435492
H       4.07026621     -2.94273902      1.09941783
O       2.59334716     -0.62690910     -0.84523059
C      -1.50844406     -1.91688104      1.90270133
H      -0.99206233     -2.76624765      1.45176731
H      -0.74371397     -1.28938568      2.36568382
H      -2.15364205     -2.29962818      2.69151366
C      -5.98234980     -0.33522461      0.29925776
H      -6.42055282     -1.31786277      0.11441962
H      -6.25204137     -0.04703533      1.31597523
H      -6.44196280      0.37212782     -0.38926840
C      -1.87144149      0.96445894     -2.27131717
H      -1.18679410      1.74238307     -1.92599611
H      -1.29754764      0.29265119     -2.91165337
H      -2.63945844      1.43855497     -2.87962269


    46
 1L-IMes TS to aryne
I       0.25604971     -0.68123802     -0.40983807
C       0.67837260      1.46106569      0.00936732
C      -1.83356719     -0.54768511     -0.12348244
C      -2.63979805     -0.14014889     -1.19261695
C      -4.57872540     -0.37479730      0.25775464
C      -4.01034424     -0.06297123     -0.97369475
H      -4.65187793      0.25514902     -1.78743056
C      -2.36093633     -0.86176477      1.13108678
C      -3.74179809     -0.76730632      1.29388321
H      -4.16917201     -1.00414442      2.26097327
C       1.98543377      1.78331993     -0.13650887
H       2.67489626      0.61748044     -0.49002288
C      -0.38871988      2.26169856      0.36621826
H      -1.40702042      1.90888775      0.45445678
C       1.25712378      4.02067470      0.49752720
H       1.49703172      5.05786017      0.69655855
C      -0.06148891      3.59022622      0.61734442
H      -0.84131924      4.28186735      0.90788630
C       2.26096054      3.13400631      0.12572229
H       3.27807192      3.50069894      0.03809873
C       3.78109585     -1.12022439      0.11572607
C       3.28411977     -1.12659111      1.56521160
H       3.02188940     -0.11449746      1.88094200
H       2.39916765     -1.75843728      1.66806913
H       4.04942733     -1.50879744      2.24378887
C       5.07712910     -0.31183389      0.02449393
H       5.86790152     -0.75437458      0.63379960
H       5.41576912     -0.27247936     -1.01171199
H       4.91219698      0.71139140      0.36843747
C       4.02792988     -2.55141063     -0.35041121
H       3.09871177     -3.12337987     -0.30772832
H       4.37934749     -2.55186342     -1.38302908
H       4.77165091     -3.05333682      0.27245000
O       2.82010151     -0.54530208     -0.74352551
C      -1.50351597     -1.27343185      2.29568626
H      -0.95639936     -2.19332541      2.08353711
H      -0.76404124     -0.50606380      2.53322655
H      -2.11696176     -1.43979317      3.17864373
C      -6.06655771     -0.29858270      0.44665688
H      -6.56295525     -1.11438448     -0.08235641
H      -6.33743464     -0.36697763      1.49885208
H      -6.46406484      0.63535330      0.04882963
C      -2.07489566      0.23147023     -2.53466144
H      -1.35633655      1.04917113     -2.44740301
H      -1.55204917     -0.60925174     -2.99268101
H      -2.86878393      0.54699907     -3.20838368


    46
 1L-IMes aryne
I      -0.39516455     -0.67173125     -0.54716105
C       2.20701162      2.05912783     -0.45710866
C      -2.39875260     -0.16245495     -0.14343176
C      -2.98294953      0.90247559     -0.83713378
C      -5.04686335      0.51330458      0.39518338
C      -4.30698111      1.21771917     -0.54804815
H      -4.77335920      2.03881873     -1.08111876
C      -3.10574165     -0.89607019      0.81055919
C      -4.42951848     -0.53627692      1.06002454
H      -4.98922224     -1.10120964      1.79653891
C       3.37501467      2.17579822     -0.84829033
H       2.88096735     -0.31904526     -1.13281597
C       1.68221529      2.31542585      0.79101793
H       0.65898994      2.18770355      1.11137916
C       4.03195469      2.91907342      1.21063936
H       4.76908322      3.27549628      1.91955764
C       2.70211439      2.77717205      1.63473198
H       2.45044249      3.02939659      2.65743740
C       4.44849629      2.61321861     -0.09185790
H       5.47408345      2.71476144     -0.41462973
C       3.35002139     -1.83265036      0.02933333
C       3.20147828     -0.98441196      1.28680546
H       3.61245161      0.01614169      1.12713392
H       2.14875491     -0.88505092      1.55620443
H       3.73393858     -1.43778114      2.12447039
C       4.81536551     -1.94108997     -0.37533464
H       5.40260515     -2.42388195      0.40730764
H       4.91137752     -2.52257952     -1.29270652
H       5.23659733     -0.94843809     -0.55139493
C       2.73956767     -3.20964930      0.22653545
H       1.68594074     -3.12078620      0.49579572
H       2.81097211     -3.78834180     -0.69489317
H       3.25791472     -3.75045292      1.01896375
O       2.60898802     -1.23964043     -1.04345591
C      -2.23849470      1.69857410     -1.86994220
H      -1.35602552      2.17728844     -1.44129593
H      -1.88721380      1.05962380     -2.68167943
H      -2.87820335      2.47186151     -2.29115180
C      -6.47045164      0.89472728      0.68932239
H      -6.51566644      1.84008201      1.23360861
H      -7.04052800      1.02329164     -0.23124413
H      -6.96631894      0.13713371      1.29429204
C      -2.49811260     -2.04508235      1.56228116
H      -2.16265134     -2.82836025      0.88052312
H      -1.62405667     -1.72535202      2.13234416
H      -3.22130106     -2.47502414      2.25283591




    47
 1L-TT initial association
C      -1.54873585     -1.49187222      2.82356956
C      -1.22084970     -0.54876031      1.86651865
C      -0.38513950     -0.90103336      0.81438431
C       0.12961626     -2.18839156      0.71782316
C      -0.22258926     -3.13682442      1.67784108
C      -1.06214148     -2.79074325      2.72103919
C       2.28503179     -1.28109537     -0.63325362
C       1.81426067      0.01497969     -0.43915537
C       2.72687915      1.06462647     -0.51739800
H       2.39654588      2.08679579     -0.39215064
C       4.06904537      0.82301661     -0.77733782
C       4.52364319     -0.47513053     -0.96051865
C       3.63165228     -1.53151969     -0.87913844
H      -2.20644157     -1.21907026      3.63739431
H      -1.64974134      0.44187168      1.89424877
H       0.17612448     -4.13936716      1.59993761
H      -1.33245087     -3.53327969      3.45952688
H       4.75880601      1.65433057     -0.83755759
H       5.56951892     -0.66753152     -1.15798067
H       3.97316692     -2.55142880     -1.00051888
C      -0.02597129      1.88180952      0.21834400
C       0.52413521      2.08617555      1.47448372
C      -0.49234906      2.94181957     -0.54333196
C       0.59553558      3.37581814      1.98109423
H       0.90553777      1.25214583      2.04859887
C      -0.39563871      4.23033882     -0.03695855
H      -0.94007535      2.75344429     -1.50756260
C       0.14162803      4.44790175      1.22435956
H       1.01485641      3.53998914      2.96443982
H      -0.75235285      5.06288970     -0.62797319
H       0.20459271      5.45308331      1.61922827
S      -0.06324140      0.24928963     -0.51668104
S       1.17834685     -2.66529837     -0.61547035
C      -2.86122137     -0.21592482     -1.36038435
C      -3.45031921     -1.32834642     -0.48357077
H      -2.67561710     -2.02093429     -0.14755009
H      -3.92512365     -0.89383868      0.39803051
H      -4.20018931     -1.90477610     -1.03038471
C      -2.15194321     -0.85207975     -2.56338572
H      -2.86986896     -1.39206337     -3.18357707
H      -1.67665828     -0.08452088     -3.17800273
H      -1.38338022     -1.56366201     -2.25407357
C      -4.00204437      0.66629789     -1.87308320
H      -4.51178885      1.13623421     -1.03053945
H      -3.60247385      1.45651710     -2.51140663
H      -4.73274682      0.09188794     -2.44734515
O      -2.01460429      0.61888113     -0.61400076

    47
 1L-TT TS to zwitterion
C      -0.56676641     -1.80812580      3.07023289
C      -0.64525208     -0.85118942      2.07169013
C       0.23229239     -0.92602221      1.00123987
C       1.17985414     -1.93676641      0.90814919
C       1.25573982     -2.88554589      1.92408896
C       0.37805068     -2.82323227      2.99355833
C       2.70143765     -0.40769307     -0.76192495
C       1.78434152      0.63630457     -0.67216871
C       2.15272723      1.93136467     -1.01718080
H       1.42880068      2.73240911     -0.97866944
C       3.44995100      2.18734812     -1.43127043
C       4.37666322      1.15621122     -1.49881337
C       4.00749553     -0.13454959     -1.16029427
H      -1.25635554     -1.76577188      3.90162387
H      -1.40007653     -0.07859964      2.09873386
H       2.00310631     -3.66574728      1.86913321
H       0.43667257     -3.56997860      3.77379187
H       3.73133173      3.19480789     -1.70425860
H       5.39141851      1.35608188     -1.81463697
H       4.72669152     -0.94150546     -1.20668595
C      -0.62009164      1.70595486      0.39615880
C       0.15239311      2.46436726      1.27626673
C      -1.94283526      1.94222748      0.06573780
C      -0.43328667      3.59036445      1.82204542
H       1.16918818      2.19274008      1.52916060
C      -2.48575842      3.10091177      0.64190920
H      -2.48589704      0.79377801     -0.38113427
C      -1.75029855      3.91459585      1.48886762
H       0.12779965      4.21038464      2.50821510
H      -3.51864156      3.36048812      0.43794924
H      -2.20209711      4.80019706      1.91928116
S       0.06806500      0.21858001     -0.35874990
S       2.25223143     -2.09160429     -0.48387266
C      -3.00899035     -1.11351224     -1.51550571
C      -2.22809861     -2.42335592     -1.66184136
H      -1.16487997     -2.21479525     -1.80490226
H      -2.33687219     -3.01706590     -0.75201336
H      -2.57521361     -3.01830214     -2.51052348
C      -2.79662395     -0.25261844     -2.76789009
H      -3.13451071     -0.76654514     -3.67074433
H      -3.34836263      0.68586275     -2.68273753
H      -1.73835087     -0.01155281     -2.89120007
C      -4.50162863     -1.42992749     -1.37364890
H      -4.66450155     -2.04286380     -0.48544256
H      -5.06585783     -0.50328787     -1.25157561
H      -4.89524552     -1.96405316     -2.24246702
O      -2.56259798     -0.45262014     -0.37192181

    55
 1L-TT Zwitterion
C       1.36287112      2.10837638      2.71606023
C       0.28260774      1.80166103      1.90342699
C       0.02289528      0.47293458      1.61079424
C       0.81767658     -0.55001361      2.11120152
C       1.91433380     -0.22750205      2.90023324
C       2.17588546      1.09761105      3.20972134
C       0.15969548     -2.14878596      0.03411762
C      -0.64066102     -1.15080445     -0.50834305
C      -0.89457568     -1.08771227     -1.86872889
H      -1.51359487     -0.29974114     -2.27388060
C      -0.33882214     -2.04847854     -2.69986318
C       0.47269348     -3.04311189     -2.17317375
C       0.73251180     -3.08971816     -0.81268709
H       1.57455111      3.14237838      2.95054916
H      -0.34805763      2.58326506      1.50491779
H       2.57004131     -1.01546153      3.24248167
H       3.03544732      1.34161391      3.81914594
H      -0.52895762     -2.00493101     -3.76313171
H       0.93122862     -3.77191443     -2.82736148
H       1.40241698     -3.83267531     -0.40256583
C      -1.79363750      1.46215427     -0.34966956
C      -0.76652912      2.02685175     -1.11884882
C      -3.10667883      1.88556363     -0.21850984
C      -1.08844434      3.15154483     -1.84874801
H       0.23200457      1.60115733     -1.13855243
C      -3.35314311      3.04354965     -0.99634180
H      -4.32868139      0.84813964      0.73160054
C      -2.39192088      3.65821509     -1.78199073
H      -0.33843748      3.63190858     -2.46305102
H      -4.34820416      3.48157706     -0.98400030
H      -2.64337073      4.54329953     -2.35645062
S      -1.39280322      0.00815186      0.62454324
S       0.45946383     -2.24395527      1.76999705
S       3.27720389     -0.48052778     -0.74232381
F       4.58467643      1.71934339     -1.39841971
F       4.50253114      1.34734444      0.72112125
F       5.82408290      0.19076350     -0.52514090
O       3.57004834     -0.98237028     -2.06242448
O       3.48357436     -1.41267353      0.34241120
O       2.08327045      0.33293124     -0.63713836
C       4.61428453      0.75622672     -0.47262604
C      -5.55899676     -0.63780912      0.27266579
C      -6.47756193     -1.56561440      1.05693942
H      -5.90019123     -2.13299498      1.78850996
H      -7.22708789     -0.98203093      1.59407904
H      -6.99024791     -2.26749764      0.39603372
C      -4.49811932     -1.45596927     -0.46845193
H      -4.95201231     -2.16145048     -1.16832935
H      -3.84314218     -0.79070850     -1.03545389
H      -3.89170077     -2.01796843      0.24477432
C      -6.37406545      0.18064423     -0.73043237
H      -7.12012811      0.77711151     -0.20247231
H      -5.71986430      0.86076845     -1.27916665
H      -6.88668386     -0.46261428     -1.44952495
O      -4.94971430      0.21637824      1.21438511

    47
 1L-TT TS zwitterion to aryne
C       0.08470126      2.13438456      2.85853712
C       0.34481942      1.27519598      1.80294866
C      -0.56440039      1.17074780      0.75475486
C      -1.74267337      1.91414155      0.77342165
C      -2.00997783      2.74952879      1.85449078
C      -1.09292489      2.86884824      2.88610860
C      -2.89994827      0.18053204     -0.98923689
C      -1.73210154     -0.57914364     -1.01412582
C      -1.77505686     -1.90834330     -1.42649764
H      -0.86573436     -2.49470237     -1.43878873
C      -2.97543846     -2.47144782     -1.82906117
C      -4.14187309     -1.71917247     -1.79480016
C      -4.10722601     -0.40276634     -1.36377094
H       0.80352269      2.22306505      3.66133772
H       1.26247099      0.70511248      1.77413692
H      -2.93636683      3.30801173      1.87595235
H      -1.30357529      3.53115696      3.71476177
H      -2.99813229     -3.50035677     -2.16058872
H      -5.08288461     -2.15840620     -2.09677679
H      -5.01489672      0.18476821     -1.32193228
C       0.80430994     -1.74819442      0.64431740
C      -0.19604995     -2.18092178      1.47812099
C       2.01844375     -2.07535030      0.45005895
C       0.26593621     -3.24111857      2.26010379
H      -1.20022837     -1.78735332      1.54735917
C       2.47966397     -3.14291046      1.24351256
H       2.76265390     -0.15887053     -0.12930886
C       1.57910027     -3.71193721      2.13997469
H      -0.41043622     -3.69882763      2.97060281
H       3.49415801     -3.51825917      1.18206919
H       1.89899436     -4.53472427      2.76763514
S      -0.15775487      0.13172331     -0.62255444
S      -2.88371437      1.89479144     -0.57321677
C       3.67841726      1.06972884     -1.35903576
C       3.77159637      2.58317563     -1.45540695
H       2.77624413      3.01308756     -1.57491660
H       4.21569941      2.99306672     -0.54752542
H       4.38399163      2.87978096     -2.30771513
C       3.03688213      0.48727780     -2.61437780
H       3.66088894      0.66461207     -3.49200462
H       2.89973042     -0.59134476     -2.50533414
H       2.06040112      0.94125655     -2.78583583
C       5.05503505      0.45553976     -1.12727941
H       5.49478116      0.85283331     -0.21176161
H       4.97560764     -0.62950809     -1.02744780
H       5.72743397      0.67189657     -1.95906792
O       2.84647180      0.80408760     -0.22988204

    47
 1L-TT aryne
C       0.07999701      1.85647914      2.92938823
C       0.18978401      1.64973212      1.56217812
C      -0.95297207      1.43427611      0.79813106
C      -2.20384917      1.40244911      1.41421811
C      -2.30110017      1.56879312      2.79180622
C      -1.16254409      1.81150114      3.54571227
C      -3.20909424     -0.04051800     -0.66528505
C      -1.95839715     -0.01986700     -1.28066710
C      -1.62307412     -1.01850108     -2.19111017
H      -0.64135805     -1.01317407     -2.64636320
C      -2.53812619     -2.00909615     -2.51185319
C      -3.78464329     -2.02804316     -1.89920715
C      -4.11269231     -1.05615408     -0.96678807
H       0.97277608      2.03781716      3.51270227
H       1.16038309      1.67071913      1.08280108
H      -3.27314725      1.51970711      3.26500525
H      -1.24873409      1.95940915      4.61381635
H      -2.27088517     -2.77287421     -3.22934325
H      -4.49787934     -2.80539921     -2.13717116
H      -5.07328338     -1.07628508     -0.46872804
C       0.17991001     -1.98046515      0.40785803
C      -0.94857807     -2.00928615      1.19739809
C       1.35750610     -1.79600514      0.73889406
C      -0.57999505     -1.80392814      2.53490319
H      -1.97054615     -2.15687016      0.87919807
C       1.81751714     -1.57736612      2.02598115
H       2.08655616      0.24691202     -0.36067503
C       0.74937706     -1.59682212      2.93207922
H      -1.35798610     -1.79562614      3.28859525
H       2.83922822     -1.39684711      2.32613718
H       0.95763807     -1.42949411      3.98175631
S      -0.78801406      1.26121609     -0.95358307
S      -3.68758828      1.22357409      0.47078204
C       3.77006829      0.52803104     -1.32908610
C       4.72943036      1.70302213     -1.41510111
H       4.19902332      2.60251020     -1.72856713
H       5.18074439      1.89128414     -0.44028303
H       5.52546843      1.49874711     -2.13173216
C       3.07137723      0.29481002     -2.66271020
H       3.79060029      0.04906500     -3.44522527
H       2.36458818     -0.53519704     -2.58003620
H       2.52032719      1.18732309     -2.96124623
C       4.49871634     -0.73224405     -0.87547707
H       4.97594738     -0.56370004      0.09074801
H       3.79764129     -1.56388812     -0.77418106
H       5.26606940     -1.02201608     -1.59515712
O       2.80009022      0.89688407     -0.34497303


    49
 1m-IMes initial association
I       0.31920400     -0.98542800     -0.47196000
C       0.71363500      1.04922100     -0.05196700
C      -1.80743701     -0.58955200     -0.17023100
C      -2.53656401      0.12465000     -1.12547000
C      -4.56408302     -0.24484100      0.16524500
C      -3.90876402      0.28635700     -0.93758901
H      -4.47762102      0.84266800     -1.67421801
C      -2.44246601     -1.13360900      0.95341200
C      -3.81392802     -0.94917800      1.10158300
H      -4.31005102     -1.36455700      1.97228801
C       1.71813001      1.68855601     -0.75494401
H       2.31618701      1.13792200     -1.46585001
C      -0.03978600      1.70969101      0.90239200
H      -0.82778000      1.20338700      1.44297201
C       1.22297601      3.73062701      0.45790600
C       0.22884600      3.04774701      1.15512601
H      -0.34753000      3.56769202      1.91085101
C       1.95890801      3.03145002     -0.49492600
H       2.74041401      3.54109201     -1.04508401
C       3.36050702     -1.53075501      0.18194000
C       3.31971602     -0.58680500      1.38880300
H       3.54899602      0.43504800      1.08214801
H       2.33038001     -0.58684000      1.85407101
H       4.04282802     -0.88951700      2.14916001
C       4.76309202     -1.50364801     -0.42660200
H       5.52169802     -1.81954301      0.29342700
H       4.80466202     -2.16665001     -1.29192001
H       5.00113502     -0.49254400     -0.76142300
C       3.03903701     -2.95705701      0.64483400
H       2.06155401     -2.99848501      1.13194601
H       3.02197601     -3.62977401     -0.21451200
H       3.77983902     -3.32453301      1.35820100
O       2.47021701     -1.12373900     -0.82579200
C      -1.68731401     -1.89562501      2.01290801
H      -1.25134501     -2.81427201      1.61614001
H      -0.86543900     -1.30444501      2.42235801
H      -2.34910601     -2.16752501      2.83342301
C      -6.04664102     -0.07793300      0.34728100
H      -6.56129205     -1.03466601      0.23929700
H      -6.27950201      0.30387900      1.34206200
H      -6.46124401      0.61043100     -0.38755900
C      -1.88185701      0.73831300     -2.33328101
H      -1.15177101      1.49702001     -2.04250001
H      -1.35033401     -0.01032900     -2.92288601
H      -2.62200701      1.21253401     -2.97522701
C       1.47286101      5.18888403      0.71742800
H       0.70730600      5.80142702      0.23692400
H       1.44433700      5.40897904      1.78451401
H       2.44099201      5.50023904      0.32854400


    49
 1m-IMes TS
I       0.06062100     -0.89442401     -0.32357800
C       0.63058500      1.23462301     -0.06015500
C      -2.01759301     -0.60333100     -0.06605400
C      -2.78229801     -0.18379400     -1.15652801
C      -4.75242202     -0.25448700      0.26844600
C      -4.15186902     -0.01572600     -0.96023400
H      -4.76043902      0.31335800     -1.79398301
C      -2.58077801     -0.84585700      1.19261800
C      -3.95220802     -0.66532600      1.33046101
H      -4.40836102     -0.84779901      2.29689901
C       1.95668801      1.45734101     -0.20689100
H       2.56714001      0.22154100     -0.47075800
C      -0.37763000      2.13934201      0.21237900
H      -1.42035200      1.87021301      0.31272800
C       1.39022800      3.80195202      0.22874800
C       0.04166900      3.45475602      0.35817700
H      -0.69223200      4.22154902      0.57692300
C       2.32094601      2.80290901     -0.04810400
H       3.36441602      3.08826402     -0.14600400
C       3.55204501     -1.54109201      0.25239800
C       3.03511701     -1.45153000      1.69200601
H       2.81584501     -0.41334900      1.95115901
H       2.12003401     -2.03592901      1.81040101
H       3.77134902     -1.83364301      2.40213501
C       4.88994902     -0.80632500      0.14339300
H       5.65115805     -1.26679201      0.77659901
H       5.23803303     -0.82525500     -0.89026201
H       4.77768902      0.23670100      0.44656200
C       3.73117901     -3.00405001     -0.14011900
H       2.77245601     -3.52436701     -0.09024100
H       4.10263402     -3.07413801     -1.16337601
H       4.43506402     -3.51231201      0.52261300
O       2.63295101     -0.96005100     -0.64735600
C      -1.76430101     -1.27268500      2.38090601
H      -1.28024200     -2.23541901      2.20954101
H      -0.97605700     -0.54971500      2.59929901
H      -2.39575601     -1.36402501      3.26217202
C      -6.23043802     -0.06947600      0.46119700
H      -6.69633003     -0.99443101      0.80378000
H      -6.43101201      0.69261501      1.21587100
H      -6.71619704      0.23364100     -0.46459300
C      -2.18242701      0.10942000     -2.50277501
H      -1.41625001      0.88458500     -2.43262101
H      -1.70707001     -0.77546900     -2.92830801
H      -2.94904301      0.45076800     -3.19521602
C       1.80869401      5.23858003      0.37965000
H       2.89197201      5.33917205      0.33480100
H       1.37986301      5.85518804     -0.41243100
H       1.46855101      5.65024305      1.33096700




    49
 1m-IMes aryne
I       0.69545582      0.84255368     -0.48090454
C      -2.13093074     -1.66181325     -0.91605389
C       2.62446808      0.09199879     -0.08913284
C       3.15402322     -0.89050186     -0.93287767
C       5.16889064     -0.91410125      0.43401152
C       4.42645548     -1.37458533     -0.64796226
H       4.84833388     -2.13598494     -1.29466849
C       3.33520615      0.58152895      1.00714871
C       4.60666005      0.05993600      1.24583543
H       5.16791178      0.43309523      2.09463806
C      -3.29535481     -1.62133997     -1.32826124
H      -2.54802880      0.83068278     -1.26023365
C      -1.68253651     -2.11595277      0.30906572
H      -0.66328399     -2.13026994      0.66583414
C      -4.10356565     -2.53307309      0.62227616
C      -2.76571777     -2.56583802      1.06909873
H      -2.56870086     -2.95709852      2.06083449
C      -4.42814911     -2.03350510     -0.64943972
H      -5.44845508     -1.99332221     -1.00383798
C      -2.97895986      2.21761421      0.06341966
C      -2.95018991      1.20633433      1.20301190
H      -3.42535054      0.27040140      0.89714414
H      -1.92063620      0.99031719      1.49268749
H      -3.48470978      1.58917344      2.07401228
C      -4.41230239      2.48234905     -0.38199472
H      -5.00755347      2.89092846      0.43612184
H      -4.42589575      3.19106930     -1.21047502
H      -4.88479986      1.55514847     -0.71483234
C      -2.28837000      3.50933709      0.46609098
H      -1.26028441      3.30806012      0.77101960
H      -2.26835043      4.20463082     -0.37383016
H      -2.81223367      3.98249283      1.29715265
O      -2.22672632      1.71449113     -1.04652059
C       2.40366391     -1.42921431     -2.11638562
H       1.45968008     -1.88527905     -1.81218632
H       2.15683734     -0.63406502     -2.82149932
H       2.99724825     -2.17969903     -2.63498640
C       6.54204328     -1.46205670      0.70454138
H       6.51148949     -2.54381404      0.84374422
H       7.21384920     -1.26175566     -0.13171874
H       6.97577910     -1.01824764      1.59935281
C       2.78384237      1.63401601      1.92505825
H       2.54168290      2.54650167      1.37799222
H       1.86233425      1.29618877      2.40241357
H       3.50501761      1.87877442      2.70271491
C      -5.19763481     -3.03273752      1.52936001
H      -5.05016058     -4.08483892      1.77584919
H      -5.21219183     -2.47492384      2.46651291
H      -6.17412669     -2.92981165      1.05948621



    51
 1b-TT initial association
C       1.00542101     -3.69714601     -1.70688701
C       0.46969000     -2.55578801     -1.12775001
C       1.25156901     -1.42061901     -0.93127700
C       2.57980901     -1.45610401     -1.34231001
C       3.12781501     -2.60355801     -1.90986301
C       2.33677101     -3.72356402     -2.09934701
C       3.11050402      0.56533800      0.37443300
C       1.77136701      0.67449200      0.71647500
C       1.39017701      1.16759500      1.95660301
H       0.33982600      1.27349200      2.18441101
C       2.35981501      1.56755901      2.85650801
C       3.70758002      1.48757501      2.51593901
C       4.08224702      0.98317300      1.28522901
H       0.37720400     -4.56549402     -1.85495701
H      -0.57519200     -2.55699101     -0.84701000
H       4.17135102     -2.61111101     -2.19718301
H       2.75972601     -4.61273002     -2.54695701
H       2.06378401      1.95923601      3.82003902
H       4.46584202      1.81403801      3.21482801
H       5.12674902      0.90119700      1.01607900
C      -0.90179200     -0.36448400      0.31958300
C      -0.82618001     -1.26271700      1.39347000
C      -2.12990701      0.01301700     -0.19976600
C      -2.01328601     -1.75359301      1.93756501
C      -3.29138602     -0.50533500      0.34303200
C      -3.23984401     -1.37918001      1.41447901
S       0.53947700      0.27608200     -0.52188200
S       3.61699002     -0.02643200     -1.20631701
C       0.00802900      3.13473501     -0.91733700
C       1.52281901      3.37358002     -0.99512000
H       1.94027201      3.48767902      0.00747900
H       2.03343001      2.54425801     -1.49039401
H       1.74378401      4.27895202     -1.56456101
C      -0.65289500      4.37000502     -0.30342100
H      -0.47596500      5.26446402     -0.90593001
H      -1.72926501      4.21092802     -0.22141000
H      -0.25731600      4.54113202      0.69926900
C      -0.54280000      2.92192201     -2.33400501
H      -0.10646700      2.03168101     -2.79159101
H      -1.62687101      2.79378801     -2.29675101
H      -0.32379800      3.77271802     -2.98304201
O      -0.31724100      2.04949201     -0.09191200
H      -4.14995202     -1.77057201      1.84659101
H      -2.16063501      0.72588200     -1.00890500
O       0.39084300     -1.61751001      1.83350201
C       0.49218900     -2.60001001      2.84768501
H       0.03163400     -2.25836501      3.77667501
H       0.03540700     -3.53921302      2.52870801
H       1.55562700     -2.75172201      3.00841301
H      -1.98574901     -2.43757201      2.77200201
Br     -4.96865802      0.00899500     -0.37584800



    51
 1b-TT TS to zwitterion
C       2.49210524     -2.97015593     -2.22528968
C       1.53723591     -2.17696849     -1.61214878
C       1.90673238     -0.94888988     -1.08082681
C       3.21955000     -0.50205927     -1.16723375
C       4.17718605     -1.31832961     -1.76587915
C       3.81170346     -2.54179967     -2.29942484
C       2.79408353      1.25489798      0.88180914
C       1.46898793      0.85518974      0.97978811
C       0.73363883      1.04666611      2.13789895
H      -0.31023488      0.76839904      2.16682503
C       1.34479030      1.64884374      3.22515810
C       2.67278374      2.04955309      3.14742314
C       3.39973791      1.84870184      1.98596833
H       2.20235947     -3.92285758     -2.64641850
H       0.50860903     -2.50682070     -1.55752580
H       5.20472530     -0.98287388     -1.81190699
H       4.55986311     -3.16347110     -2.77181253
H       0.77627374      1.81624047      4.12919769
H       3.14748535      2.52064604      3.99737965
H       4.43686957      2.14956519      1.92510763
C      -0.63956537     -0.83832769      0.13523229
C      -0.37129004     -1.98691134      0.89932685
C      -1.90953122     -0.38431992     -0.18154722
C      -1.45564132     -2.78011391      1.25383121
C      -2.95052977     -1.20638706      0.21518712
C      -2.74474088     -2.39191492      0.89744280
S       0.67196923      0.20537651     -0.47580114
S       3.71112004      1.10348761     -0.61871184
C      -1.28655488      3.08461763     -1.00693203
C       0.06960401      3.79993307     -0.98137953
H       0.30002040      4.11303622      0.03919738
H       0.86113352      3.12404143     -1.31586322
H       0.08320598      4.68206656     -1.62681471
C      -2.38350294      4.07046793     -0.58998815
H      -2.44274854      4.93236287     -1.25998939
H      -3.35066714      3.56377567     -0.58786350
H      -2.18981603      4.42838581      0.42281170
C      -1.57181951      2.59087960     -2.43152349
H      -0.80501682      1.87964103     -2.74806914
H      -2.53877054      2.08380838     -2.46826219
H      -1.59036408      3.41335654     -3.15053282
O      -1.25476649      2.01948737     -0.11209265
H      -3.58057719     -3.01506145      1.18646758
H      -1.83669690      0.88594752     -0.40398437
O       0.90212319     -2.23272942      1.25328977
C       1.18782498     -3.43835144      1.93942398
H       0.68658343     -3.46627013      2.90860603
H       0.89178561     -4.30541483      1.34528047
H       2.26371086     -3.45069354      2.08770405
H      -1.31298579     -3.68680361      1.82245630
Br     -4.75113598     -0.67680642     -0.15535026



    51
 1b-TT zwitterion
C       2.61254201     -2.75118501     -2.44578201
C       1.67111801     -2.03911201     -1.72002901
C       2.00620801     -0.78529200     -1.23478100
C       3.26304101     -0.23356900     -1.45125201
C       4.20520302     -0.96701001     -2.16680101
C       3.87401801     -2.21455201     -2.66961001
C       2.96531901      1.38738701      0.71983700
C       1.70698501      0.85175300      0.96382100
C       1.13467701      0.89137900      2.22547601
H       0.15194300      0.46987900      2.39038401
C       1.83086101      1.49509000      3.26001902
C       3.08858301      2.03880301      3.03100802
C       3.66170302      1.97626901      1.77157601
H       2.35630201     -3.72540501     -2.83788801
H       0.68305400     -2.44361001     -1.54676601
H       5.19222802     -0.55354600     -2.32490801
H       4.60864202     -2.77309401     -3.23335601
H       1.38721801      1.54131600      4.24467002
H       3.63116401      2.50812901      3.84017202
H       4.64903402      2.38126601      1.59473801
C      -0.48365100     -0.83632600      0.19460200
C      -0.12302900     -1.91313501      1.03421700
C      -1.75824901     -0.49663100     -0.22782900
C      -1.14877901     -2.72419201      1.48779601
C      -2.72009501     -1.36650201      0.27295700
H      -1.98062901      1.15135200     -1.26371000
C      -2.46090301     -2.44287701      1.09775300
H      -0.95101100     -3.56656302      2.13328201
S       0.78408301      0.24219400     -0.43678600
S       3.67925701      1.39192901     -0.89620800
C      -2.21518101      3.06040702     -0.81748500
C      -2.25864901      4.34901602     -1.62530901
H      -1.31077801      4.49773902     -2.14480101
H      -3.05180701      4.29591902     -2.37213501
H      -2.44293601      5.21070902     -0.98136901
C      -1.08934201      3.12838902      0.21638100
H      -1.23192401      3.96164602      0.90769000
H      -1.06647801      2.20616301      0.80235800
H      -0.12610000      3.25360901     -0.28298600
C      -3.54995102      2.82654601     -0.11312000
H      -4.35153002      2.74722301     -0.84850000
H      -3.52048402      1.89268301      0.45149500
H      -3.78415901      3.64199602      0.57467800
O      -1.96391801      2.01908001     -1.74245801
H      -3.26070601     -3.08007701      1.45285401
O       1.18142501     -2.07954401      1.33506101
C       1.53729700     -3.16071401      2.17768601
H       1.06943901     -3.06103601      3.15919601
H       1.25526900     -4.11568402      1.72989401
H       2.61731301     -3.11674702      2.28572501
Br     -4.57498402     -1.08373800     -0.20432400



    51
 1b-TT TS zwitterion to aryne
C       0.00015300     -0.19597800      3.30926901
C      -0.65837900     -0.40588100      2.10800901
C      -0.21447200     -1.39566800      1.23692001
C       0.89659200     -2.16804001      1.56579701
C       1.57308400     -1.92603101      2.75823801
C       1.11940300     -0.95137300      3.63271202
C       1.26504301     -2.82021301     -1.06459800
C       0.16246700     -2.04625301     -1.41627801
C       0.02459400     -1.58741701     -2.72277201
H      -0.82969001     -0.97722300     -2.98663701
C       0.97269200     -1.91472001     -3.67895901
C       2.08023501     -2.67470301     -3.32703901
C       2.23289101     -3.11340201     -2.02127401
H      -0.36070900      0.56442600      3.98836202
H      -1.53272601      0.17724700      1.85202601
H       2.44898001     -2.51419801      2.99893801
H       1.64252401     -0.78197600      4.56415702
H       0.84982200     -1.56622301     -4.69533802
H       2.82951601     -2.92272001     -4.06641802
H       3.09895301     -3.69670701     -1.73722501
C      -1.29513401      0.93230400     -0.95740901
C      -0.00504700      1.42779700     -0.88475700
C      -2.37492901      1.49044801     -1.25239301
C      -0.00416500      2.79101701     -1.22407901
C      -2.41051901      2.82818601     -1.59003801
H      -3.51257401      0.18470100      0.26535200
C      -1.17756500      3.47338501     -1.56710101
H       0.92974700      3.33630102     -1.22235201
S      -1.11802000     -1.65975601     -0.26048800
S       1.43393000     -3.51012501      0.55132600
C      -5.08046802     -0.86332800      0.80526101
C      -5.43944303     -1.62990701      2.06671101
H      -4.69584602     -2.40358401      2.26135801
H      -5.46754800     -0.95610300      2.92361401
H      -6.41622203     -2.10371301      1.96453901
C      -5.01360702     -1.79807001     -0.39720300
H      -5.99215804     -2.23116601     -0.61069600
H      -4.68413102     -1.25272601     -1.28539900
H      -4.30797702     -2.60810601     -0.21026400
C      -6.07223102      0.26639900      0.55370300
H      -6.08388605      0.95352600      1.40035701
H      -5.79226903      0.82932800     -0.33998300
H      -7.08091105     -0.12234200      0.40571000
O      -3.78493002     -0.30909100      1.04952200
H      -1.11531900      4.52451402     -1.81761601
O       1.05510300      0.69198200     -0.54406400
C       2.31555501      1.33693101     -0.48181100
H       2.60076801      1.73137801     -1.45909401
H       2.30360201      2.14133901      0.25615200
H       3.02567702      0.57374400     -0.17650600
Br     -3.99154602      3.78129602     -2.05250401



    51
 1b-TT aryne
C       0.66168901      4.12321502     -0.85871101
C       0.17777200      3.09490802     -0.06304400
C       1.05364500      2.14846301      0.46501000
C       2.41369901      2.21716601      0.16160700
C       2.88590602      3.23549202     -0.66187800
C       2.01614501      4.19526302     -1.15659101
C       2.68826901     -0.43139600      0.81617401
C       1.33466301     -0.49691500      1.14212901
C       0.69594700     -1.73253901      1.19232700
H      -0.35937900     -1.77508901      1.43174501
C       1.40811200     -2.89662301      0.95289800
C       2.75262601     -2.83079301      0.61282500
C       3.38574402     -1.60059101      0.52577900
H      -0.02437700      4.86227602     -1.24946200
H      -0.87846000      3.02886301      0.16667200
H       3.93965602      3.27262102     -0.90642100
H       2.39676001      4.99180102     -1.78159001
H       0.90449600     -3.85246102      1.01186400
H       3.30924202     -3.73510802      0.40714600
H       4.42994402     -1.53989000      0.24806000
C      -0.41591600     -0.35463700     -1.91170601
C       0.76695200     -0.83426700     -2.45604301
C      -1.33502201     -1.06128601     -1.47609601
C       0.78736801     -2.24231601     -2.45631801
C      -1.42595101     -2.42547601     -1.42714000
H      -2.11936901      1.12653601     -0.23791700
C      -0.26566800     -3.00712401     -1.96063101
H       1.66037801     -2.73311001     -2.86718401
S       0.40757400      0.93957900      1.57812200
S       3.57932101      1.09185501      0.86045000
C      -3.95772702      0.95998200      0.42393200
C      -4.91639302      1.94321501      1.07372500
H      -4.45227202      2.40514501      1.94552901
H      -5.18416302      2.73032001      0.36800400
H      -5.82862202      1.43703100      1.39108701
C      -3.52396301     -0.11229400      1.41506801
H      -4.37235202     -0.72043901      1.73234501
H      -2.79029001     -0.78007200      0.95379901
H      -3.06844101      0.34335400      2.29486201
C      -4.59110402      0.32799600     -0.81036400
H      -4.86611602      1.09999601     -1.52974200
H      -3.89066801     -0.35602400     -1.29561100
H      -5.48455803     -0.24013800     -0.54671200
O      -2.81896101      1.73353201      0.03181200
H      -0.19032000     -4.08692102     -1.98621101
Br     -2.84879501     -3.45186802     -0.73726300
O       1.79437801     -0.13911000     -2.94037501
C       1.54404101      1.24413700     -3.16225901
H       1.13809300      1.70871801     -2.26272901
H       2.49832501      1.69518201     -3.41613701
H       0.84108001      1.36990101     -3.98820402



46
 4-chlorophenyl(Mes)iodonium initial association 
I      0.0904850000   -1.2310630000   -0.4369620000
C      0.7584810000    0.7529710000   -0.1324960000
C     -1.9561890000   -0.5369610000   -0.1396270000
C     -2.6200830000    0.1506570000   -1.1637420000
C     -4.6362090000    0.1887470000    0.1945640000
C     -3.9520870000    0.5035850000   -0.9758500000
H     -4.4706530000    1.0394660000   -1.7636800000
C     -2.6166910000   -0.8627330000    1.0479970000
C     -3.9529750000   -0.4899940000    1.1945440000
H     -4.4690870000   -0.7359110000    2.1157920000
C      1.8539120000    1.2011690000   -0.8515930000
H      2.3740040000    0.5299980000   -1.5185840000
C      0.0930370000    1.5693220000    0.7642530000
H     -0.7684750000    1.2161640000    1.3134070000
C      1.6297290000    3.3257410000    0.2330600000
C      0.5394340000    2.8703750000    0.9553270000
H      0.0423270000    3.5214010000    1.6604110000
C      2.2887330000    2.5059370000   -0.6701910000
H      3.1363080000    2.8810460000   -1.2263390000
C      3.0337860000   -2.1600110000    0.2166700000
C      3.1177540000   -1.2017150000    1.4097130000
H      3.4754350000   -0.2221310000    1.0882280000
H      2.1387650000   -1.0702770000    1.8787820000
H      3.7999580000   -1.5830200000    2.1723110000
C      4.4254340000   -2.3217020000   -0.3950900000
H      5.1390190000   -2.7251640000    0.3270630000
H      4.3766830000   -2.9958090000   -1.2512390000
H      4.7924480000   -1.3546950000   -0.7433950000
C      2.5327650000   -3.5267540000    0.6974200000
H      1.5581590000   -3.4366930000    1.1837060000
H      2.4301480000   -4.2020320000   -0.1537570000
H      3.2211900000   -3.9757800000    1.4163790000
O      2.1994400000   -1.6559070000   -0.7968310000
C     -1.9280280000    0.5289330000   -2.4450870000
H     -1.0726690000    1.1811450000   -2.2547740000
H     -1.5516860000   -0.3509910000   -2.9692520000
H     -2.6101720000    1.0543330000   -3.1108430000
C     -1.9307490000   -1.5847790000    2.1802020000
H     -1.6228450000   -2.5908280000    1.8898860000
H     -1.0312210000   -1.0579160000    2.5060030000
H     -2.5971740000   -1.6742080000    3.0362250000
C     -6.0820630000    0.5645340000    0.3553100000
H     -6.2497380000    1.6078050000    0.0861110000
H     -6.7132130000   -0.0441900000   -0.2951970000
H     -6.4184230000    0.4172470000    1.3804210000
Cl     2.1830440000    4.9529830000    0.4655110000


46
 4-chlorophenyl(Mes)iodonium TS 
I     -0.1992180000   -1.0677370000   -0.2911680000
C      0.8714920000    0.8178260000    0.0828030000
C     -2.1856360000   -0.3472870000   -0.0966850000
C     -2.7148510000    0.4922070000   -1.0872240000
C     -4.8425140000    0.4444720000    0.0969290000
C     -4.0422690000    0.8840830000   -0.9521690000
H     -4.4674860000    1.5395230000   -1.7036960000
C     -2.9575850000   -0.8206390000    0.9673950000
C     -4.2877600000   -0.4115650000    1.0377650000
H     -4.9009300000   -0.7689400000    1.8563830000
C      2.1594620000    0.7833180000   -0.3503790000
H      2.4491520000   -0.5270130000   -0.7124030000
C      0.1752360000    1.8845550000    0.6166190000
H     -0.8507300000    1.8254350000    0.9541690000
C      2.2033950000    3.1137990000    0.2837070000
C      0.8846960000    3.0728100000    0.7233970000
H      0.4184990000    3.9555990000    1.1375840000
C      2.8449230000    1.9973570000   -0.2321390000
H      3.8777160000    2.0848830000   -0.5482260000
C      3.0952780000   -2.4502720000    0.0003710000
C      3.1437910000   -1.8517490000    1.4101240000
H      3.5137240000   -0.8261340000    1.3884440000
H      2.1462450000   -1.8433540000    1.8574060000
H      3.7988550000   -2.4358620000    2.0594710000
C      4.4957920000   -2.4434370000   -0.6121260000
H      5.1993480000   -3.0232810000   -0.0110110000
H      4.4632280000   -2.8663710000   -1.6171710000
H      4.8696750000   -1.4204210000   -0.6876140000
C      2.5691370000   -3.8809720000    0.0765730000
H      1.5765020000   -3.8947650000    0.5327590000
H      2.4890310000   -4.3044020000   -0.9255240000
H      3.2261470000   -4.5177980000    0.6729400000
O      2.2306030000   -1.7100330000   -0.8371020000
C     -1.9448160000    0.9320260000   -2.3006740000
H     -0.9924550000    1.3935880000   -2.0525890000
H     -1.7303560000    0.0817200000   -2.9513510000
H     -2.5297340000    1.6486590000   -2.8732700000
C     -2.4079400000   -1.7169330000    2.0435380000
H     -2.0385290000   -2.6600440000    1.6390540000
H     -1.5764740000   -1.2423820000    2.5677600000
H     -3.1823380000   -1.9471160000    2.7722510000
C     -6.2709860000    0.8954830000    0.2013020000
H     -6.8090340000    0.3404240000    0.9678390000
H     -6.3217130000    1.9559150000    0.4545740000
H     -6.7892720000    0.7643630000   -0.7488230000
Cl     3.0671530000    4.6228000000    0.3908840000



46
 4-chlorophenyl(Mes)iodonium aryne 
I     -0.4585270000   -1.5486190000   -0.4231030000
C      1.3368050000    1.2493680000   -0.2389330000
C     -2.3080920000   -0.6170930000   -0.0522850000
C     -3.0991480000   -0.2196190000   -1.1323080000
C     -4.7250210000    0.6696960000    0.4471370000
C     -4.3043800000    0.4228010000   -0.8523020000
H     -4.9282410000    0.7367320000   -1.6811180000
C     -2.6918370000   -0.3859250000    1.2730830000
C     -3.9044670000    0.2605610000    1.4924560000
H     -4.2144780000    0.4485120000    2.5142730000
C      2.5631780000    1.4251780000   -0.2898400000
H      2.6468530000   -1.0929190000   -0.7358550000
C      0.2816080000    2.1143470000   -0.1000670000
H     -0.7720190000    1.8771930000   -0.0661170000
C      2.1658330000    3.6736450000   -0.0552560000
C      0.7861010000    3.4152920000   -0.0034600000
H      0.1037820000    4.2463240000    0.1125910000
C      3.1416850000    2.6819540000   -0.2038000000
H      4.1943740000    2.9219480000   -0.2411140000
C      3.4176600000   -2.5662790000    0.3050440000
C      2.8358740000   -2.1129820000    1.6396830000
H      2.8073750000   -1.0220230000    1.6945010000
H      1.8184290000   -2.4876460000    1.7594800000
H      3.4399550000   -2.4792960000    2.4713190000
C      4.8479510000   -2.0655380000    0.1435540000
H      5.4963990000   -2.4694230000    0.9223270000
H      5.2436100000   -2.3624980000   -0.8282010000
H      4.8795070000   -0.9750200000    0.2093500000
C      3.3520630000   -4.0779400000    0.1746950000
H      2.3173680000   -4.4165030000    0.2443150000
H      3.7525670000   -4.3935480000   -0.7890430000
H      3.9283590000   -4.5578120000    0.9662150000
O      2.6182850000   -2.0569890000   -0.7686410000
C     -2.6937480000   -0.4471340000   -2.5597010000
H     -1.7524420000    0.0571140000   -2.7866190000
H     -2.5411690000   -1.5082230000   -2.7627450000
H     -3.4569040000   -0.0716630000   -3.2387010000
C     -1.8484370000   -0.7996970000    2.4447810000
H     -1.6756550000   -1.8771970000    2.4447030000
H     -0.8669250000   -0.3219280000    2.4149470000
H     -2.3356080000   -0.5283720000    3.3794000000
C     -6.0421620000    1.3367660000    0.7257830000
H     -5.9497150000    2.0761210000    1.5215380000
H     -6.4295500000    1.8350490000   -0.1616130000
H     -6.7848690000    0.6039770000    1.0476790000
Cl     2.6921100000    5.3264350000    0.0713210000

 

47
 4-chlorophenylthianthrenium initial association 
C      1.5146350000   -1.4955580000    2.9667790000
C      0.7407690000   -1.2006430000    1.8589770000
C      1.2406780000   -0.3516960000    0.8795490000
C      2.5059200000    0.2094460000    1.0049450000
C      3.2856600000   -0.1108220000    2.1160570000
C      2.7939000000   -0.9632670000    3.0879180000
C      1.7631110000    2.3405780000   -0.4783670000
C      0.4720960000    1.8202140000   -0.5150490000
C     -0.5815550000    2.6928400000   -0.7773410000
H     -1.5961850000    2.3234510000   -0.8363960000
C     -0.3503140000    4.0450310000   -0.9899020000
C      0.9411470000    4.5498040000   -0.9401380000
C      2.0003610000    3.6975890000   -0.6751450000
H      1.1278950000   -2.1637830000    3.7238640000
H     -0.2227200000   -1.6673870000    1.7167090000
H      4.2709990000    0.3252050000    2.2118010000
H      3.4056880000   -1.2069590000    3.9459290000
H     -1.1843650000    4.7021530000   -1.1969500000
H      1.1249460000    5.6036010000   -1.0996360000
H      3.0118850000    4.0779940000   -0.6161300000
C     -1.4052700000   -0.0915920000   -0.1784980000
C     -1.8380210000    0.4624460000    1.0161600000
C     -2.3082720000   -0.6208540000   -1.0870440000
C     -3.1908150000    0.4788100000    1.3160100000
H     -1.1299070000    0.8928070000    1.7119180000
C     -3.6645320000   -0.5879120000   -0.8012550000
H     -1.9511880000   -1.0717190000   -2.0004060000
C     -4.0909850000   -0.0432940000    0.3998040000
H     -3.5424140000    0.8990530000    2.2472950000
H     -4.3828520000   -0.9926130000   -1.4997300000
S      0.3257770000   -0.0639570000   -0.6304570000
S      3.1649210000    1.2863750000   -0.2243460000
C      1.0328760000   -2.8519810000   -1.3440110000
C      1.8998140000   -3.4775050000   -0.2440480000
H      2.4976360000   -2.7202790000    0.2674380000
H      1.2639640000   -3.9674000000    0.4956990000
H      2.5842380000   -4.2217390000   -0.6576050000
C      1.9417050000   -2.1079040000   -2.3309590000
H      2.6268990000   -2.8073310000   -2.8135230000
H      1.3503110000   -1.6176770000   -3.1071030000
H      2.5464140000   -1.3466070000   -1.8330060000
C      0.3014160000   -3.9673840000   -2.0946220000
H     -0.3613810000   -4.4995310000   -1.4105950000
H     -0.3070070000   -3.5402490000   -2.8938940000
H      0.9984910000   -4.6844570000   -2.5343320000
O      0.0428530000   -2.0242160000   -0.7887980000
Cl    -5.7853680000   -0.0140910000    0.7662920000


47
 4-chlorophenylthianthrenium TS to zwitterion 
C      0.7912840000   -1.4271300000    3.2830410000
C      0.2463920000   -0.9792140000    2.0911650000
C      1.0885110000   -0.4489750000    1.1258180000
C      2.4591260000   -0.3587320000    1.3277770000
C      2.9921120000   -0.8004910000    2.5358450000
C      2.1599540000   -1.3395500000    3.5024440000
C      2.6506520000    1.5997340000   -0.5655800000
C      1.2755010000    1.5566140000   -0.7783540000
C      0.6250210000    2.6110390000   -1.4088270000
H     -0.4362620000    2.5583220000   -1.6052640000
C      1.3482920000    3.7244700000   -1.8043690000
C      2.7149600000    3.7872490000   -1.5694440000
C      3.3632030000    2.7333470000   -0.9486820000
H      0.1435970000   -1.8556280000    4.0348210000
H     -0.8107260000   -1.0778840000    1.8917870000
H      4.0565620000   -0.7171650000    2.7089430000
H      2.5835540000   -1.6901170000    4.4337110000
H      0.8400070000    4.5401070000   -2.2992390000
H      3.2795920000    4.6591920000   -1.8699420000
H      4.4275200000    2.7774830000   -0.7599260000
C     -1.2645710000    0.5211740000   -0.0899950000
C     -1.5005090000    1.6913250000    0.6304850000
C     -2.2363930000   -0.3701220000   -0.5104900000
C     -2.8126210000    2.0283750000    0.8941740000
H     -0.6972640000    2.3270050000    0.9797690000
C     -3.5551300000    0.0044100000   -0.2301690000
H     -1.6693410000   -1.5484180000   -0.7322770000
C     -3.8250290000    1.1825120000    0.4427260000
H     -3.0561720000    2.9248140000    1.4460360000
H     -4.3810360000   -0.6354280000   -0.5159140000
S      0.4208040000    0.0098810000   -0.4661710000
S      3.5589960000    0.2333330000    0.0831960000
C     -0.3735960000   -3.3012020000   -1.4585370000
C      1.1317810000   -3.5494500000   -1.3193240000
H      1.6857460000   -2.6219780000   -1.4842050000
H      1.3519700000   -3.9007820000   -0.3091700000
H      1.4945990000   -4.2930010000   -2.0336690000
C     -0.6682560000   -2.7379630000   -2.8549530000
H     -0.3422960000   -3.4208580000   -3.6427730000
H     -1.7394410000   -2.5638190000   -2.9768040000
H     -0.1529160000   -1.7851260000   -2.9971970000
C     -1.1184800000   -4.6287480000   -1.2850260000
H     -0.9148660000   -5.0363960000   -0.2932430000
H     -2.1945190000   -4.4630910000   -1.3665710000
H     -0.8234380000   -5.3688560000   -2.0334000000
O     -0.7770980000   -2.4088070000   -0.4665260000
Cl    -5.4740060000    1.6222720000    0.7779990000


47
 4-chlorophenylthianthrenium zwitterion 
C      2.1943380000   -3.1749990000   -2.1158410000
C      1.2561500000   -2.3143490000   -1.5663530000
C      1.6889480000   -1.1348610000   -0.9792390000
C      3.0394210000   -0.8035390000   -0.9274080000
C      3.9704730000   -1.6838320000   -1.4684640000
C      3.5449390000   -2.8587510000   -2.0681490000
C      2.5928840000    0.8200530000    1.2059440000
C      1.2394260000    0.4993800000    1.1800330000
C      0.4481060000    0.6156140000    2.3133740000
H     -0.6035450000    0.3679980000    2.2726580000
C      1.0208120000    1.0752110000    3.4894240000
C      2.3692750000    1.4024830000    3.5279190000
C      3.1578230000    1.2649940000    2.3966590000
H      1.8640670000   -4.0914010000   -2.5844250000
H      0.2014540000   -2.5472910000   -1.6107920000
H      5.0236050000   -1.4427110000   -1.4148260000
H      4.2747290000   -3.5334260000   -2.4943500000
H      0.4078790000    1.1799230000    4.3736230000
H      2.8142810000    1.7592880000    4.4466220000
H      4.2132760000    1.4993280000    2.4296180000
C     -0.9912760000   -0.8037170000   -0.0354630000
C     -0.9191130000   -1.9217180000    0.8067300000
C     -2.1141060000   -0.2625930000   -0.6393700000
C     -2.0960370000   -2.5778020000    1.0834850000
H      0.0162320000   -2.2685790000    1.2312780000
C     -3.2894790000   -0.9802290000   -0.3187850000
H     -1.8518170000    1.3628420000   -1.6319550000
C     -3.2731130000   -2.0845670000    0.5098490000
H     -2.1192440000   -3.4461610000    1.7258600000
S      0.5180980000    0.0838500000   -0.4005940000
S      3.5980680000    0.7266420000   -0.2435020000
C     -1.8890090000    3.2991090000   -1.2312870000
C     -1.4985970000    4.5609350000   -1.9868060000
H     -0.4360320000    4.5365560000   -2.2332360000
H     -2.0629180000    4.6283870000   -2.9178460000
H     -1.6985280000    5.4539320000   -1.3918930000
C     -1.0814720000    3.1950500000    0.0645640000
H     -1.2702910000    4.0466240000    0.7216170000
H     -1.3557000000    2.2848390000    0.6037100000
H     -0.0130800000    3.1640280000   -0.1609570000
C     -3.3836100000    3.3137980000   -0.9136780000
H     -3.9581140000    3.3762900000   -1.8388210000
H     -3.6688370000    2.3956820000   -0.3959650000
H     -3.6490220000    4.1633950000   -0.2810370000
O     -1.5863200000    2.2115870000   -2.0829500000
H     -4.2462280000   -0.6662790000   -0.7231620000
Cl    -4.7629980000   -2.9151670000    0.8753290000


47
 4-chlorophenylthianthrenium TS zwitterion to aryne 
C      0.7533650000    1.2249800000   -3.3196380000
C      0.3683740000    1.0349120000   -2.0018930000
C      1.3238270000    0.7291860000   -1.0368960000
C      2.6633610000    0.5956990000   -1.3987960000
C      3.0350350000    0.7547580000   -2.7308200000
C      2.0850490000    1.0816000000   -3.6849870000
C      3.1499200000   -0.8879460000    0.8378540000
C      1.8113230000   -0.7713580000    1.2082110000
C      1.2524160000   -1.6946310000    2.0882980000
H      0.2102570000   -1.6058340000    2.3662330000
C      2.0305850000   -2.7140370000    2.6137460000
C      3.3621910000   -2.8349230000    2.2395810000
C      3.9160700000   -1.9342650000    1.3438240000
H      0.0079020000    1.4794730000   -4.0604460000
H     -0.6661310000    1.1527470000   -1.7106700000
H      4.0728060000    0.6289070000   -3.0100480000
H      2.3859430000    1.2177780000   -4.7149070000
H      1.5919040000   -3.4179320000    3.3075330000
H      3.9700760000   -3.6358440000    2.6378300000
H      4.9491520000   -2.0310430000    1.0371070000
C     -1.3571850000   -0.8475850000    0.1638000000
C     -0.8820920000   -1.9047110000   -0.5695270000
C     -2.4977220000   -0.4933740000    0.5561990000
C     -1.9459310000   -2.7388740000   -0.9136600000
H      0.1408790000   -2.1006180000   -0.8575060000
C     -3.5881870000   -1.3015710000    0.2277140000
H     -2.0103680000    1.7048670000    0.4039960000
C     -3.2557610000   -2.4321650000   -0.5163480000
H     -1.7626390000   -3.6331510000   -1.4931630000
S      0.8093580000    0.5774710000    0.6510610000
S      3.9277770000    0.3074630000   -0.2009770000
C     -1.9545280000    3.5575830000    1.0528040000
C     -1.3575550000    4.8398750000    0.4990870000
H     -0.2811090000    4.7254740000    0.3654290000
H     -1.8010790000    5.0759200000   -0.4687600000
H     -1.5380120000    5.6741620000    1.1776170000
C     -1.3212100000    3.1997920000    2.3926370000
H     -1.5538120000    3.9522880000    3.1478440000
H     -1.6975940000    2.2365940000    2.7468890000
H     -0.2375600000    3.1300350000    2.2938150000
C     -3.4680320000    3.6764620000    1.1906540000
H     -3.9180050000    3.9050260000    0.2240260000
H     -3.8917930000    2.7369850000    1.5535660000
H     -3.7372680000    4.4643290000    1.8957930000
O     -1.6457210000    2.5449600000    0.0925880000
H     -4.6162250000   -1.1045220000    0.5005920000
Cl    -4.5285640000   -3.5241580000   -0.9844630000



47
4-chlorophenylthianthrenium aryne
C      0.6530080000    0.9307150000   -3.3475140000
C      0.7003500000    1.2498320000   -1.9985780000
C      1.6753300000    0.6805900000   -1.1852920000
C      2.5826620000   -0.2331320000   -1.7196520000
C      2.5033450000   -0.5775750000   -3.0651880000
C      1.5505420000    0.0155310000   -3.8800990000
C      3.0021720000   -1.2801830000    0.7619630000
C      2.0937430000   -0.3700020000    1.2997410000
C      1.4435740000   -0.6665940000    2.4944530000
H      0.7161040000    0.0302710000    2.8906770000
C      1.7260040000   -1.8436790000    3.1695740000
C      2.6340760000   -2.7490160000    2.6358400000
C      3.2568770000   -2.4764090000    1.4277470000
H     -0.1015510000    1.3835770000   -3.9762120000
H     -0.0142320000    1.9448780000   -1.5750920000
H      3.1951550000   -1.3050820000   -3.4693030000
H      1.5029210000   -0.2475640000   -4.9282510000
H      1.2247100000   -2.0587420000    4.1033350000
H      2.8488200000   -3.6742950000    3.1530030000
H      3.9479870000   -3.1878520000    0.9948830000
C     -0.8026950000   -1.3750830000    0.2159940000
C     -0.1227650000   -2.2136480000   -0.6431090000
C     -1.7299850000   -0.5994310000   -0.0384430000
C     -0.6531590000   -2.0984600000   -1.9308480000
H      0.7026610000   -2.8688000000   -0.4055890000
C     -2.3246340000   -0.3949660000   -1.2656030000
H     -0.8017300000    1.8949360000    0.5771280000
C     -1.7140780000   -1.2214330000   -2.2157030000
H     -0.2360160000   -2.6854010000   -2.7379450000
S      1.7740140000    1.1766900000    0.5095390000
S      3.8744010000   -0.9277000000   -0.7329620000
C     -2.1167050000    3.1316810000    1.3554400000
C     -3.0451800000    4.1741590000    0.7560640000
H     -2.4702420000    4.9294690000    0.2195390000
H     -3.7359630000    3.7051910000    0.0544790000
H     -3.6250100000    4.6674340000    1.5365080000
C     -1.1073150000    3.7809570000    2.2948610000
H     -1.6091020000    4.2819940000    3.1240270000
H     -0.4330890000    3.0296450000    2.7131200000
H     -0.5076100000    4.5146140000    1.7553800000
C     -2.9112890000    2.0531460000    2.0826740000
H     -3.6215250000    1.5813220000    1.4022820000
H     -2.2430830000    1.2795340000    2.4689030000
H     -3.4636890000    2.4747170000    2.9239960000
O     -1.4298290000    2.5492510000    0.2451900000
H     -3.1188150000    0.2921700000   -1.5157880000
Cl    -2.2810340000   -1.1331630000   -3.8576510000
