2
H2
  H   -0.50210379661215      1.25668276892367     -0.01637872823030
  H   -1.21886953338785      1.45169809737633     -0.00986824476970
  
3
CO2
  O   0.25862848364366      1.04970523223306     -0.02328888332798
  O   -1.97960174924006      1.65867575303654     -0.00295872500078
  C   -0.86048667010360      1.35419063563039     -0.01312447997124
  
17
BH3THF
  O   -1.10338689965343     -0.99982482707068     -0.41271825196692
  C   1.00499383037464     -0.05214000834519     -0.12991300114365
  C   0.19590132077388     -1.29908844447487      0.16174629729521
  C   -1.33999916113376      0.44363313304489     -0.38669645511471
  C   -0.02773328631227      1.06250821834386      0.09338138990448
  B   -2.34580070361632     -1.95603953163324      0.03868678490825
  H   -2.50719240077009     -1.69660509746789      1.21087234366811
  H   -1.93821044851417     -3.06855549319176     -0.17194286998166
  H   -3.24880026291195     -1.60519461521646     -0.67488608207823
  H   1.87164803678532      0.03832846123050      0.52229540630529
  H   1.35224290980523     -0.05961271007507     -1.16377612762655
  H   0.06439807527065     -1.47441575487944      1.23133958773706
  H   0.54668105954730     -2.20800495710990     -0.31725363050089
  H   -2.17961146034521      0.62682985110771      0.27881483179949
  H   -1.60956222594486      0.72464382782998     -1.40210226106167
  H   0.21287221890517      1.97597316885271     -0.44686850303582
  H   -0.09153782586010      1.30585754675493      1.15387330729222
  
56
2Ph_closed
  P   -4.73990257372562      3.62473825142088      0.37098372555627
  C   -5.64265348583852      3.19620838955495     -1.15856224828822
  C   -5.12759220245633      1.85376007086591     -1.68949801809766
  C   -4.30478156610393      6.26624109614290     -0.31598476972197
  C   -4.46118901057235      7.64154450041616     -0.22259883524110
  C   -5.28596996755972      8.18546974779929      0.75716151160714
  C   -5.95621888610105      7.34729940346635      1.63910999676562
  C   -5.80573923838907      5.96845005569252      1.54497401255528
  C   -4.97893070856412      5.41585324777031      0.56678536207821
  C   -5.01685539534961      2.98005181385339      3.03105945164935
  C   -5.59866862003749      2.38045344784125      4.13747555373633
  C   -6.76655372578815      1.63697528584741      3.99444130168191
  C   -7.34987417408284      1.50087918488583      2.74171613738972
  C   -6.77356498191665      2.11135298151448      1.63268462343713
  C   -5.60529743580837      2.85898726188880      1.76736788782040
  C   -3.70611235269130      1.94628613817908     -2.26872934479522
  C   -2.68584619428178      2.80459035756243     -1.48006158841600
  C   -1.24557741142518      2.26101322893962     -1.65978827390738
  C   -1.05661284340108      0.91900778455075     -0.93160013632033
  C   -0.22640347701899      3.26809571501218     -1.10377436984684
  C   -1.79423091108068      4.03470256300061      0.71453588697663
  C   -2.68577018663132      1.54305666706074      0.89382819099201
  C   -1.24721160929461      1.07765976697364      0.58378016607519
  C   -0.22999877905956      2.09918854762839      1.11414840727275
  C   -0.39878105222678      3.45495529134211      0.41262358657965
  B   -2.88326479790074      2.97349609488159      0.13997508917471
  H   -5.43089733756421      3.99615234183057     -1.87051491030545
  H   -6.71869482485527      3.20636103720196     -0.98561573423839
  H   -5.81120996662854      1.48707602932321     -2.45833861531873
  H   -5.15368238256272      1.11617796463733     -0.88426788372462
  H   -3.77849827882628      2.33714214461231     -3.28904826931750
  H   -3.33324184620659      0.92656108852398     -2.37404676485453
  H   -3.65143114524973      5.85140434571609     -1.07124897084974
  H   -3.93267459980858      8.28924569388978     -0.90906416497138
  H   -5.40308474862965      9.25817241278397      0.83281551916120
  H   -6.59949040964638      7.76443322103572      2.40238332276270
  H   -6.33188674006939      5.32426413141701      2.23441770489362
  H   -4.09904800625087      3.54181649287420      3.14274451005254
  H   -5.13558612066472      2.48301226511142      5.10954647353641
  H   -7.21520048953574      1.16163392813768      4.85627309180585
  H   -8.25409584387430      0.91900752420710      2.62354492450070
  H   -7.23883418289942      1.99304550360488      0.66504527341417
  H   -2.69155189774561      3.80273805006376     -1.93818968518900
  H   0.78767114813522      2.91515414266884     -1.31655588539427
  H   -0.34080185382238      4.23067918118096     -1.61170390495050
  H   -1.04577889743675      2.11077484579348     -2.72824509229198
  H   -1.75322083806810      0.16871098944023     -1.31322677378631
  H   -0.05111434326702      0.54015646212353     -1.13969936243595
  H   -1.05678599539741      0.11151621477086      1.06323804469805
  H   0.37918601472181      4.13746654464436      0.77094121700477
  H   -1.89078345756853      4.19077735642395      1.79604941767893
  H   -1.87113533003574      5.02647338785058      0.25802128816168
  H   -2.80378222652942      1.62492668649510      1.97880807773652
  H   -3.38973878303649      0.76763872551781      0.57290186356528
  H   -0.35471643775720      2.22249149153204      2.19421870716234
  H   0.78539140838659      1.72358290249495      0.95131327477995

  
56
2Ph_open
  P   8.19201223539176      3.69287950221490      8.73542097083730
  C   10.50298474065388      2.86758546312263      7.40180340871676
  C   11.83732153181075      2.45050190981335      7.26444883952566
  C   12.60537480926565      2.16623052451858      8.40551390636252
  C   12.03283792931471      2.30283689468020      9.68241098679460
  C   10.70318346510016      2.73068527786518      9.81987956229590
  C   9.92311121519711      3.02381759886466      8.67940147596268
  C   7.07204518574372      4.09629849063279     11.34863428246801
  C   6.57854818337464      3.64683591754844     12.58508570357112
  C   6.65489283832288      2.28771132681736     12.92774996615424
  C   7.21986870338468      1.37676206078676     12.01754478353899
  C   7.70524673169590      1.82357339337681     10.78044102327023
  C   7.65292578832309      3.19409223040930     10.43068345378355
  C   12.36254538391538      7.14583059379386     10.87559169978907
  C   13.31480434936121      7.50061789310478     12.03822883191283
  C   12.99145404901303      7.59270446493938      9.53761947325117
  C   13.61549030294770      9.01447275778082     12.07059876380004
  C   13.28350403215847      9.11007987868565      9.54520868108193
  C   14.22816434386866      9.44839253333403     10.72029347698056
  C   11.93346882154074      9.91979888507883      9.69063640800479
  C   12.28001091481310      9.81186534188902     12.33721083026229
  C   10.94798770423456      7.83795478155373     11.09500060622353
  C   9.88653959861267      7.42105154832085     10.06282427335241
  C   9.66484313117224      5.90715200652628      9.95359206611953
  C   8.57520942111394      5.52313947963091      8.95113394674166
  B   11.47340398390419      9.32776167906479     11.07494904199597
  H   9.89612736841503      3.07653422290018      6.50546904275774
  H   12.27560717890866      2.33708351997126      6.26075755854071
  H   13.64902171101705      1.83193736752226      8.30056205640441
  H   12.62943486992106      2.07957302204879     10.58073800015848
  H   10.26566151097139      2.84337058544367     10.82299116693433
  H   7.00065016507855      5.16648865225162     11.10380172792712
  H   6.13506961949724      4.36951116632442     13.28762350331200
  H   6.27230413785715      1.93746300099028     13.89852349908011
  H   7.27973896530798      0.30710404497708     12.27198965113537
  H   8.14140950894060      1.09911587434375     10.07409917979645
  H   12.21496441596302      6.04442029430714     10.85976208353437
  H   12.86488559232690      7.18288396513288     13.00323362571340
  H   14.26416998391901      6.93359432833124     11.92417574791098
  H   12.32175775076761      7.33527650263152      8.69035450061828
  H   13.93565483023125      7.03098595951301      9.36892495769753
  H   14.33791269737065      9.23090969353038     12.88805629501767
  H   13.77251511698856      9.39626607378757      8.58825838784638
  H   15.20337749134951      8.93549575008176     10.57183590238381
  H   14.43967218178684     10.53930929110861     10.73347061070215
  H   12.16175893588225     11.00544383519642      9.69768108567464
  H   11.28330638237688      9.69959951317688      8.81964870406219
  H   12.50456272577728     10.89813230434252     12.36876742371145
  H   11.86180649874663      9.50168949755979     13.31705799056801
  H   10.60419497087319      7.52703413668030     12.10733006154115
  H   10.14432120975563      7.82129626482025      9.05782978976889
  H   8.92507212747819      7.91311706821516     10.33192036020977
  H   9.42322584998646      5.49294931279323     10.95723714965490
  H   10.60931953318981      5.41287960323851      9.64705655831689
  H   8.84291131256519      5.87890336734048      7.93227990465715
  H   7.60676842611508      6.01853108658488      9.18572990776591

  
60
2tBu_closed
  P   9.68579256134188      3.87856033594123      3.65893303001617
  C   9.04113237540699      1.66887520201845      5.29249572067350
  C   10.51373339932807      1.15672287355806      3.31495955131422
  C   11.41581335567234      2.35114420282537      5.28493320009203
  C   10.17122754828313      2.19521376619803      4.39259335417291
  C   7.67845119239318      2.46236373853149      2.12595567987108
  C   6.90530549970798      3.95161832282142      3.99680150513929
  C   7.78725185557278      4.91545213880370      1.87522204581760
  C   7.95409006223006      3.76545817082444      2.88722488181304
  C   10.80437747517540      4.16040180008851      2.22885117199516
  C   12.22848184619111      4.58340154716470      2.61637722087269
  C   12.27179680027502      5.84826856446972      3.47824733232523
  C   9.62901145708479      7.96661025067058      5.20972181868200
  C   9.15980355881906      7.69011084667212      6.64492062442379
  C   11.14789134003203      8.18254383788634      5.20829220527671
  C   9.25620727758219      6.78577195567650      4.28914009653315
  C   9.47632616595559      5.20121043622683      6.39891228848926
  C   9.86012919293904      6.45013794862522      7.21769091733206
  C   11.38179621412084      6.66395239609327      7.17884691929787
  C   11.86923014695847      6.93893045670100      5.74757102372134
  C   11.62159018952646      5.69650157419100      4.85922057876419
  B   9.99099265034913      5.44222234429634      4.87143236763564
  H   8.74998409976794      2.40409260389406      6.04069076456609
  H   8.15771317098701      1.37411692495818      4.73292703074347
  H   9.40283025634376      0.78338519758206      5.81954378763532
  H   9.69358389243914      0.95666195296662      2.63283649798736
  H   11.38068207624981      1.45822525579871      2.72827071801763
  H   10.76988505239496      0.21593833347733      3.80807765570407
  H   12.28587772228721      2.69099026326926      4.73184901330817
  H   11.24780081156319      3.03721310860605      6.10818809913821
  H   11.65244788590656      1.37010077651873      5.70381563262424
  H   8.41594763679809      2.28407685866477      1.34353641273381
  H   7.64270722956933      1.59041190467871      2.77310792461293
  H   6.70289109078975      2.54587552755423      1.64068177623404
  H   6.92541344123067      3.14971179754338      4.72938246718664
  H   7.04688762527032      4.89175801054534      4.52354167910092
  H   5.91123833882082      3.96323010261522      3.54383694218685
  H   8.03923888834571      5.88391423234699      2.29395355416546
  H   8.38305958447095      4.75567560217043      0.97814956666519
  H   6.73984291536885      4.94539182265461      1.56746147443885
  H   10.35373111447129      4.98057547548169      1.67188513070996
  H   10.80966610116272      3.29364597225611      1.56777693023756
  H   12.78140692240725      4.75662739127278      1.68926326415564
  H   12.74599881377412      3.76697476395212      3.12219407928627
  H   13.31990170378124      6.14767340945248      3.59447376762199
  H   11.79107930892963      6.65401974446596      2.91753603516753
  H   9.14213194467414      8.87983872001388      4.85102423343713
  H   9.37296411498585      8.56040400322999      7.27408884662315
  H   8.07540334552621      7.54337913852501      6.66109959735027
  H   11.39907609979734      9.04559028279783      5.83317242046913
  H   11.49225163988537      8.42078753203353      4.19938547177466
  H   8.16547921988160      6.69935836279162      4.28021553655103
  H   9.55104828343265      7.04230830564602      3.26583743551110
  H   9.91730888640635      4.32463892531810      6.88333252505339
  H   8.39070657759581      5.06402615331028      6.45973823759357
  H   9.55122349257233      6.32231491375129      8.26070131868297
  H   11.64994355297541      7.50624698141394      7.82463553140994
  H   11.89065948990113      5.78194652940890      7.57995152785387
  H   12.94688546765218      7.14368401302940      5.77685496196679
  H   12.14704011703702      4.87634014571966      5.35688677033556

 
60
2tBu_open
  P   8.39095394460628      3.88800859398461      8.82845293919407
  C   12.44798043612061      7.25787641845869     11.07714329221948
  C   13.25302348238061      7.66860320614998     12.32107831153183
  C   13.27704228451830      7.54675493909159      9.81401767476003
  C   13.64035848535011      9.15451743246535     12.26674345173574
  C   13.65772550552517      9.03483146471432      9.73371734660981
  C   14.45175407216445      9.42955572857112     10.99006386168132
  C   12.35589118505032      9.91683460560114      9.62301764987934
  C   12.33895770454459     10.03919714681226     12.27135223676287
  C   11.07197506223232      8.04034233990601     11.04369555384280
  C   8.75985622410646      4.01921992928030      5.92672002037843
  C   9.35116093887810      1.89665218321072      7.11995485714318
  C   10.12520166317698      7.58192451783422      9.92983217417413
  C   10.75790640196265      3.91711787177917      7.41643753638258
  C   9.78470787673505      6.09217857292784      9.94751561265956
  C   5.91200440928501      4.09202144132516      9.92909109917953
  C   6.09334841359433      2.44108569069672      8.07808952820589
  C   5.93447552116655      4.88399608146379      7.56234479467894
  C   9.31155779343774      3.42884276068793      7.22627801334615
  C   8.69344527711069      5.72563778775335      8.93920706577115
  C   6.51111183073366      3.84494835795883      8.53166703108632
  B   11.67925535194725      9.48535173631725     10.96567469613421
  H   12.23565995028882      6.18863017917746     11.13395864151397
  H   12.66770636435924      7.46942778074691     13.22193421759956
  H   14.15696327356626      7.05655630988460     12.38657371213416
  H   12.72583165565738      7.25196827446201      8.91898460113031
  H   14.18634445227124      6.93977074257597      9.83404005491561
  H   14.24460456470480      9.40545014908669     13.14204527009236
  H   14.27389322972840      9.20545093376819      8.84756978685977
  H   15.38562609549919      8.86137134553844     11.02227051210024
  H   14.72267693306827     10.48704308777417     10.94191258481229
  H   12.64502101917377     10.96779964167873      9.56940356808994
  H   11.82656391376744      9.65717037237922      8.70578277183499
  H   12.62512588238927     11.09216023137434     12.24085997503158
  H   11.78513754101838      9.85365648699635     13.19343639334731
  H   10.58766651922657      7.84770433333703     12.00681828260758
  H   7.79254894907890      3.59238688233413      5.66889487227679
  H   8.65109473038092      5.10262153662655      5.98126056579175
  H   9.44353163361918      3.79907470843420      5.10118228565275
  H   9.74736171731756      1.44956967411410      8.03226650330171
  H   8.36762296967342      1.46972592872384      6.93725569832092
  H   9.99847701675087      1.60252879591554      6.28903314428201
  H   10.53548303916512      7.83643328550893      8.94953322126896
  H   9.19596043405047      8.15513325097600     10.01398832749461
  H   10.83085735072335      5.00406225222727      7.40599092360214
  H   11.18454058117094      3.55485565058158      8.35300142102110
  H   11.37589883419070      3.53740999305046      6.59886573495153
  H   9.45587091392070      5.79763577040677     10.94835347012513
  H   10.68316181963616      5.50763002486507      9.74838640997130
  H   6.25472797668704      3.34494107487292     10.64507531947173
  H   6.17613849787504      5.07605148300666     10.31934360535205
  H   4.82129172970581      4.04071528053441      9.87484858663006
  H   6.53356025411112      1.66728806735839      8.70875299673103
  H   5.00598778190512      2.34412238861198      8.13878592098082
  H   6.38103137119412      2.24538469009340      7.04628425291877
  H   4.84192728033680      4.82559290994970      7.57665714388409
  H   6.20636593789235      5.90199807373116      7.83822003040572
  H   6.25618277463425      4.71735368826894      6.53808763878788
  H   8.92989795448176      6.13766456473198      7.95528449217133
  H   7.76154791475119      6.19986749890489      9.24790011327795
 
 
53
4Ph_closed
  P   -4.14621855011104      3.15830071301352      0.00185893570881
  C   -4.84766513677836      2.43323331131920     -1.54922654340428
  C   -3.76169685502304      5.68103723236884     -1.07367957004280
  C   -3.92170179933533      7.05614920850719     -1.16136426044883
  C   -4.74194812405900      7.72366253519971     -0.25695267934270
  C   -5.40008685745929      7.00841617884632      0.73537300445489
  C   -5.24498945462935      5.62961671583999      0.82450907511160
  C   -4.42849196335298      4.95260534114874     -0.08206449049442
  C   -4.46546303213473      2.58931573745838      2.67690751444688
  C   -5.15519699118386      2.20271533152113      3.81813268381731
  C   -6.48768414282648      1.81474111250010      3.72885489798527
  C   -7.13041355717374      1.82090128542569      2.49619688795669
  C   -6.44340229691347      2.21458982671956      1.35445932218692
  C   -5.10456690869604      2.59966791741609      1.43426464198661
  C   -3.72916687590669      1.55624783021794     -2.15267795211562
  C   -2.39101252365049      2.22098263013734     -1.82403312868723
  C   -1.10852331311997      1.46846449265403     -2.21440757707686
  C   -0.95456625893343      0.15400389205346     -1.43247378651724
  C   0.09343815410536      2.37994484103044     -1.90063327679915
  C   -1.03854591321770      3.44352601807191      0.11776057883781
  C   -2.15531110138711      1.07349065437201      0.58576792473525
  C   -0.85587886694647      0.41708544982071      0.07864621953348
  C   0.34260223342602      1.33712585445634      0.35924001085940
  C   0.20329517908536      2.67108133824838     -0.39201635259955
  B   -2.29955153435399      2.49267922172943     -0.20346646098869
  H   -5.08062450609000      3.26870846201446     -2.20962097252634
  H   -5.77430517954853      1.89211605456736     -1.36855623028515
  H   -3.89491965495583      1.43819053806042     -3.22753063476455
  H   -3.77833491362409      0.55964538671161     -1.71402358648811
  H   -3.11103700553211      5.17203636378905     -1.77102075788766
  H   -3.40003228215337      7.60825228354332     -1.93159201502852
  H   -4.86345857493255      8.79638540280051     -0.32460413337806
  H   -6.03722246069893      7.52171635514994      1.44319904153090
  H   -5.76009000280468      5.08261789119640      1.60089135351333
  H   -3.42639008436737      2.88046957843555      2.74520752660881
  H   -4.65041326795565      2.19665214467973      4.77467381494836
  H   -7.02278471171459      1.50600547132128      4.61682406455937
  H   -8.16722658977193      1.52125035722624      2.42284728279994
  H   -6.95755034948024      2.22729332837274      0.40377062813851
  H   -2.36837546107713      3.17621228522459     -2.36823765399310
  H   1.01504538206511      1.89970103312773     -2.24351851819379
  H   -0.00151707826552      3.31892528926675     -2.45423477990673
  H   -1.11277485734380      1.24259840949570     -3.28793045224728
  H   -1.79283447654691     -0.51614903306611     -1.63981626882628
  H   -0.05249502862306     -0.36113115077961     -1.77665745872381
  H   -0.69335950427313     -0.53762992660575      0.59005038616806
  H   1.10686865589990      3.26536592922673     -0.22123165198913
  H   -0.91083140380927      3.65550963353508      1.18525752946254
  H   -1.08961064742281      4.41404535166054     -0.38741206722767
  H   -2.08265486957050      1.21798010754642      1.66849511046201
  H   -2.99102948291902      0.38127905383984      0.43418237984272
  H   0.42291681956721      1.52293537987414      1.43444021843138
  H   1.26741802652540      0.83819334970813      0.05185222589670


53
4Ph_closed_CPCM
  P   -4.15988941498594      3.15731685102236     -0.01180285695086
  C   -4.84626072952713      2.43467981211885     -1.56741875195808
  C   -3.83525571440520      5.67741191101592     -1.12712663570925
  C   -3.97837423744600      7.05665443134387     -1.19533904053455
  C   -4.70812707648358      7.73373269647844     -0.22157490278043
  C   -5.29397292181741      7.02338236799519      0.81988565947086
  C   -5.15485675041487      5.64084346394901      0.88992119858148
  C   -4.42751659545571      4.95470008786240     -0.08436446837232
  C   -4.48685452632062      2.58930446498634      2.66627062533789
  C   -5.18174665134556      2.19525341980469      3.80277407704802
  C   -6.50941360147714      1.79027186062349      3.70170940500422
  C   -7.14154406998069      1.78742201964674      2.46249382735253
  C   -6.44988698244696      2.18855677124251      1.32509051526583
  C   -5.11586411786944      2.58938208400139      1.41759594120219
  C   -3.73097285434124      1.53944146606889     -2.14877815395295
  C   -2.39177144936092      2.20458123274436     -1.82404396708981
  C   -1.10712727810760      1.45245496054083     -2.20559951927946
  C   -0.94530305583770      0.14860236202731     -1.40729581130452
  C   0.09095803527389      2.37377517769334     -1.90468104370675
  C   -1.05045271793726      3.45808314389496      0.09873461124217
  C   -2.14992897911956      1.08693596633062      0.59884665673336
  C   -0.84683568243308      0.43222386552708      0.10057564493017
  C   0.34568131713207      1.36421836259798      0.36898509393179
  C   0.19729970054994      2.68759295395677     -0.39990354938718
  B   -2.30952797825437      2.49576403815714     -0.20722857861026
  H   -5.05372487340099      3.26946921723361     -2.23682956462732
  H   -5.78341111795390      1.91006207801072     -1.39619497282938
  H   -3.89222139896363      1.40624111968520     -3.22281659975255
  H   -3.78914988918371      0.55043257179056     -1.69322854373509
  H   -3.26127698814383      5.16426650902488     -1.88637601658899
  H   -3.51723449237297      7.60343573882317     -2.00714280499798
  H   -4.81784014571283      8.80868128116023     -0.27555534794066
  H   -5.86307369867854      7.54253239448683      1.57970472261172
  H   -5.61514344173115      5.09970081284890      1.70389227223436
  H   -3.45394685411316      2.89928503256251      2.74710812873215
  H   -4.68622284588288      2.19966308097012      4.76437170781887
  H   -7.04916383305937      1.47736169905106      4.58563295116175
  H   -8.17437310249027      1.47602789591021      2.38024210673923
  H   -6.95691615464942      2.19360410667669      0.37065952733321
  H   -2.37039193251220      3.15631031086030     -2.37360432831785
  H   1.01616372256483      1.89268990630508     -2.23796426163209
  H   -0.01023961337636      3.30422674820289     -2.47153037649689
  H   -1.10925645910684      1.21181866110895     -3.27646926063984
  H   -1.78347401642154     -0.52505115550058     -1.60365480940093
  H   -0.04059668999040     -0.36703258093967     -1.74523308547979
  H   -0.67456530744950     -0.51541466287234      0.62356610316919
  H   1.09916832808026      3.28832142846731     -0.23746362345568
  H   -0.92452303065506      3.68865677613436      1.16331430806835
  H   -1.11437083530577      4.41787770569838     -0.42647051402572
  H   -2.08105539497580      1.24842739375629      1.67982473695372
  H   -2.98333495321585      0.39129821704721      0.44974136666413
  H   0.42307758236499      1.56513026076883      1.44211303900101
  H   1.27427176874876      0.86815168109704      0.06731716296901


56
4Ph+CO2
  P   4.53915999855380      7.64229204952441      7.10373064835481
  O   3.71174194148164      6.00109214684367      5.08552437348721
  O   3.37803497776564      5.29074181689990      7.18893308701171
  C   7.18766697920653      8.24372295831497      7.71929913790526
  C   8.45610700527639      7.93068065863629      8.18820683068594
  C   8.73649570756003      6.64248419257531      8.62950221599282
  C   7.74730850497598      5.66541795237939      8.60558082220889
  C   6.47676151018831      5.96861700277550      8.13792793711435
  C   6.19465059130629      7.26214786402111      7.69038502514096
  C   2.12438790357631      8.11612079907334      8.35365087860161
  C   1.31366756597461      8.48960176565192      9.41445424807493
  C   1.87942238865761      8.81409440293548     10.64396780250849
  C   3.25747920725145      8.76284836229321     10.81246990517630
  C   4.07588562671546      8.39124246653702      9.75270877929847
  C   3.51114910690229      8.07113348670495      8.51875561884463
  C   4.56202129400272      9.07823912802276      6.00468344016858
  C   5.44073097091521      8.93674489496344      4.75966201735548
  C   4.85998160308795      8.05231334438444      3.65313451341353
  C   4.03886122768118      5.77395851237319      2.59023241577975
  C   5.76727619547179      8.18699174391156      2.39548918431965
  C   4.96118462894282      6.01446681943189      1.38654677094738
  C   7.01214553228893      6.03111494677741      2.87922188039032
  C   6.17526918763492      5.78122176079197      4.15463700017967
  C   7.14659959836596      7.54068814388856      2.62573411951627
  C   5.12016016040504      7.52628765344117      1.17040843135168
  C   6.33797238383283      5.38480151917927      1.65715739421529
  C   3.77326576079136      6.06185424434756      6.33947876037824
  B   4.72170640561424      6.44021338600450      3.88969660181079
  H   6.98124307980315      9.24545210772024      7.37124048437615
  H   9.22512688021946      8.69067240991608      8.20237247859205
  H   9.72776019697403      6.39893229430925      8.98704369786034
  H   7.96606431188497      4.66202198518793      8.94353296106188
  H   5.70875989009881      5.20840828984980      8.11218733230063
  H   1.67747385789299      7.84177123277810      7.40729320526381
  H   0.24051172845811      8.51700656832343      9.28551641344775
  H   1.24414387332572      9.09952790404867     11.47145760991935
  H   3.69769119387416      9.00614983675779     11.76980755711776
  H   5.14693339373193      8.34171843860674      9.88861956762292
  H   3.51780622381097      9.25229011345063      5.73188762928514
  H   4.86539533287521      9.92470973276158      6.62659245673640
  H   5.60082580589776      9.95074625154678      4.37489855476628
  H   6.42480826586009      8.57664380791489      5.05949977109083
  H   3.87880964599754      8.47346164241087      3.39080131107062
  H   3.89310981635223      4.69858119940474      2.73761192691031
  H   3.04832569284126      6.19920527727666      2.38829061443094
  H   5.91457155794639      9.25331055127242      2.18018171144385
  H   4.54274745771258      5.56986157249171      0.47731683682078
  H   8.01459503764299      5.60459504436969      2.99318080817099
  H   6.70878078503906      6.19925033889107      5.01830707872449
  H   6.09871436010822      4.70335045917058      4.33511225624975
  H   7.66797397012785      8.01514821726983      3.46093102202015
  H   7.76843939968359      7.71148024329351      1.74137266825480
  H   4.14278102128801      7.97742224602094      0.97583820279519
  H   5.74190962256143      7.71686616573420      0.28962094684112
  H   6.98204185207045      5.50857733998410      0.78006644209272
  H   6.22435090359319      4.30954537555279      1.82142956239933


56
4Ph+CO2_CPCM
  P   4.43758859162410      7.70129329512737      7.11082983778811
  O   3.85399184674772      5.88197616699817      5.14889646590803
  O   2.96067185181397      5.50719472600333      7.15143038704828
  C   7.08141009151264      8.24937973308142      7.73611751903157
  C   8.36437204274811      7.90009119731468      8.13400862766169
  C   8.67136966168217      6.57158326994431      8.41228257147114
  C   7.69390896708441      5.58843268267163      8.29789257790866
  C   6.40924645770963      5.92814691823788      7.89734019141366
  C   6.10157162924452      7.26031603857270      7.61216014494476
  C   2.13879099369144      8.54309434816374      8.38129313407400
  C   1.38120502994865      8.91499962280872      9.48191850696745
  C   1.94642551985181      8.90365080628253     10.75505783473730
  C   3.27037972703946      8.51707469092497     10.92779679808505
  C   4.03664810148225      8.14224752830241      9.83002779313383
  C   3.47217566808296      8.15759319892097      8.55444256869628
  C   4.44366211716361      9.09661836926881      5.96565857651739
  C   5.34426739229940      8.93917355293128      4.74027425758637
  C   4.83099318982590      7.97518955849406      3.66651179681430
  C   4.19444088195242      5.60421291710650      2.67476796371106
  C   5.71134419794260      8.14478339737421      2.39448165122255
  C   5.08014351145911      5.88607110355747      1.45276644832847
  C   7.13299072852089      6.11372603748039      2.92236486318481
  C   6.33214898025415      5.83257337581631      4.21440798803750
  C   7.14110365439494      7.62162697092183      2.62670254455672
  C   5.10845826257792      7.39964471186569      1.19566713384414
  C   6.50715387689290      5.38118812653610      1.72429124053171
  C   3.63906607823572      6.15061599191915      6.36685059639990
  B   4.82491168677944      6.36774965280783      3.95773977962723
  H   6.85066364795291      9.28378904651303      7.52440300206568
  H   9.12358453492874      8.66478970798463      8.22407583206027
  H   9.67371465596412      6.30266885384945      8.71736635641614
  H   7.93179166644424      4.55595112576598      8.51335066530822
  H   5.65625668942992      5.15812058403643      7.80413438561193
  H   1.69183181270593      8.54601051294349      7.39622536570359
  H   0.34994084746871      9.21130183271037      9.34735572267824
  H   1.35270839255158      9.19499344325413     11.61108446069160
  H   3.71003692687740      8.50547111465730     11.91578059222318
  H   5.06500167593233      7.84153450817431      9.96919406734393
  H   3.40098632748719      9.25187173286766      5.67866378866013
  H   4.73743689026958      9.95768197532419      6.57038508307795
  H   5.44767997702577      9.94172986562284      4.31095028127856
  H   6.34316681709386      8.65565524824133      5.07107140371668
  H   3.81689879066273      8.30902357182324      3.40212192081435
  H   4.14448167277772      4.52261950863093      2.85184389469892
  H   3.16828467499691      5.93655846249609      2.47032579330813
  H   5.76854434793115      9.21249084076314      2.14787701337296
  H   4.69313263169539      5.38220617165672      0.55970597641373
  H   8.16890689954144      5.77438035196514      3.03564869194844
  H   6.83582544679599      6.31741585862154      5.05711309687591
  H   6.34634345859389      4.75594572981982      4.42461654287398
  H   7.62406313673896      8.16046854177006      3.44483955304183
  H   7.73981242561263      7.81533909576458      1.73066980212705
  H   4.09297565350952      7.76103787046960      1.00684515642803
  H   5.69903676261986      7.61788104645649      0.29962885206157
  H   7.12970238712054      5.53647664047095      0.83668088302717
  H   6.48553923280768      4.30417943691135      1.91725296483930


55
4Ph+H2
  P   6.73695466909855     11.60110354262738      5.46751671547540
  C   5.02033606155651     13.05690614813628      3.85740086660055
  C   3.78707630995849     13.55917842311806      3.46495907217856
  C   2.65430777785816     13.28804240191091      4.22560370542680
  C   2.75446542368738     12.50973787173994      5.37341045571855
  C   3.98120606203867     11.98051188853349      5.75130028626376
  C   5.11467242166457     12.25133484454413      4.99161670005865
  C   6.95088966822700     10.45486750323479      8.04581966504426
  C   7.28301154018884     10.49884137584241      9.39348974250267
  C   7.79112351640483     11.66562315162200      9.95327904294015
  C   7.97833065100577     12.79128562901707      9.15909764813849
  C   7.66335823646979     12.74634750159967      7.80777457148316
  C   7.14304322290948     11.57901913666222      7.24201895802450
  C   7.73718282231334     10.60270501259965      4.29867662743418
  C   6.95600467140323      9.89418934970795      3.17860855933389
  C   5.60914904579999      9.30158924519022      3.63393073476151
  C   4.00356983381872      8.63136930282797      5.61795540284750
  C   5.22817517202787      7.98411793414205      2.92120719534443
  C   3.65183790451299      7.35468666158520      4.81290690627444
  C   6.04963607815933      6.54565764809336      4.84682164262912
  C   6.51744460073988      7.78335945066692      5.64959356396604
  C   6.15396826953881      6.82891174004603      3.33945597743651
  C   3.78190531737672      7.62196179506866      3.30229475789718
  C   4.59447228741193      6.20659208268262      5.20268113096779
  B   5.52301098444967      8.98384034541614      5.21113769095079
  H   7.40959478632168     12.84590213914161      5.23618553635351
  H   5.90590868225846     13.28483750558217      3.27777724925811
  H   3.71116638974161     14.16552670551270      2.57253109735750
  H   1.69433999045132     13.68538372514768      3.92448470868499
  H   1.87498791921652     12.30113249533544      5.96710596575575
  H   4.05680372274725     11.34603836471568      6.62196145846213
  H   6.54632337172532      9.55181546148601      7.61613219927453
  H   7.13984283287121      9.61960379419590     10.00687675052810
  H   8.04083847824321     11.69806365905566     11.00544197032336
  H   8.37258253790129     13.70204849253687      9.58923874362974
  H   7.81818090942663     13.62055099916773      7.18997517887106
  H   8.50960864390585     11.26029241493308      3.90071210465455
  H   8.22329944616753      9.86605058974835      4.93799081980089
  H   6.80942538381164     10.59257646701026      2.35033429368608
  H   7.61237132184005      9.10992141715423      2.79620081835275
  H   4.83330063581183     10.03013305955644      3.37670185122726
  H   3.87075522281054      8.42948915652278      6.68763841211047
  H   3.29155904037519      9.41700304228861      5.34988952488616
  H   5.28835973095752      8.10905464723688      1.83248215219619
  H   2.62088640929523      7.05140879603817      5.02443809107298
  H   6.68129325427193      5.68327434921147      5.08481951970539
  H   7.57690503952886      7.95780425422178      5.43283012233468
  H   6.45950362012590      7.54766973088597      6.71904541230977
  H   7.19230091060209      7.05286543486902      3.07928208420456
  H   5.88394578555034      5.93027824598800      2.77606454170307
  H   3.10963028003019      8.43406569122245      3.01076493023240
  H   3.46787330054243      6.73237904714800      2.74710573345720
  H   4.29389698856958      5.29061729340278      4.68352041809268
  H   4.51241754487328      6.00684235994936      6.27520026408780
  H   5.89962753150412     10.12411743121814      5.80959626248656


55
4Ph+H2_CPCM
  P   6.99317023994069     11.65891065387138      5.81852026493328
  C   4.77193866713820     12.74191886842612      4.58796419007714
  C   3.41165464260344     12.99450124128190      4.46673326610337
  C   2.52427750556505     12.49709048762515      5.41558804130575
  C   2.99404286595473     11.75073222523221      6.49296183397581
  C   4.35071712103633     11.49408142047546      6.62360126998414
  C   5.23909644285059     11.98547806020377      5.66479982525670
  C   7.69429637890068     12.08577765697458      8.46841606763479
  C   8.19325458438088     12.85223725312552      9.51333836575277
  C   8.68020511601216     14.13309167818046      9.26963394407958
  C   8.67004615505924     14.65328756514239      7.97904397283529
  C   8.17056409870057     13.89551444050197      6.92795327660216
  C   7.68340470563401     12.60941200448397      7.17307829502220
  C   7.42999980554295      9.91985287000650      5.98495253884823
  C   7.25043622789765      9.10309185163562      4.69774173026903
  C   5.78787579846404      8.87860938776047      4.30974488093621
  C   3.36290000070612      7.95906131353189      4.82060849620766
  C   5.67186131726956      8.23935530287457      2.91013125376059
  C   3.33253958952157      7.38781254833737      3.39078949784683
  C   5.34255405718498      5.90546078658949      3.84039361932613
  C   5.46819021153696      6.41562565386241      5.28901018235941
  C   6.17978217265477      6.78759951440760      2.90047215879103
  C   4.20226136944415      8.25006747937237      2.46069210966843
  C   3.87387765613204      5.94832505846261      3.38702020441754
  B   4.91100349212219      7.96098421746626      5.36783283363527
  H   7.56990981667577     12.16612159005836      4.65227098656499
  H   5.46100131517364     13.11801558764259      3.84386540522429
  H   3.04610872193029     13.57293603098282      3.62938055506615
  H   1.46444145389402     12.68849310599204      5.31478555726790
  H   2.30229150693351     11.35988726301694      7.22629052699805
  H   4.70958389166624     10.89767302251763      7.45020199461386
  H   7.31802825942509     11.09085329631285      8.66309561408464
  H   8.20355308755981     12.44822099367255     10.51630521169723
  H   9.07040045631992     14.72541873627360     10.08627697845717
  H   9.05243953783984     15.64694298398448      7.78960481890444
  H   8.16340229838874     14.30010011419528      5.92444144062795
  H   8.46802244275326      9.92836668741342      6.32434349418385
  H   6.81022723012365      9.50797670098250      6.78311670164513
  H   7.81579038464301      9.58656595322355      3.88897635490254
  H   7.74600336727871      8.14795521930649      4.88172829563177
  H   5.32256526019395      9.86874616064983      4.22287572460166
  H   2.70235443730226      7.35292315464502      5.45782140601385
  H   2.92929337804449      8.96957434109225      4.80873844664891
  H   6.26328166793456      8.81718033044083      2.18382149229520
  H   2.30990017795296      7.37331000637730      2.99048164221352
  H   5.70020858907491      4.87079391690906      3.75231564867603
  H   6.51632700887316      6.32131744810076      5.60804072941185
  H   4.89536304351361      5.75052284679956      5.95118244040459
  H   7.23259434743853      6.74822161983169      3.19459359431410
  H   6.12715209345305      6.39541421687617      1.87812245320154
  H   3.82787670381783      9.27930022816027      2.45410087399941
  H   4.12839810878541      7.87625368130501      1.43282827010810
  H   3.78681670730502      5.52243864791619      2.38023984354221
  H   3.26549656952048      5.32448767116219      4.05035310814882
  H   4.97388017403042      8.40463566142626      6.52966410572070


53
4Ph_open
  P   10.82012936691032      5.35747096558808      8.93841249887729
  C   9.11472373991310      4.70592951039065      6.71090674599104
  C   8.02797764341656      4.04914530203795      6.14600426259024
  C   7.26620719239121      3.17012350589694      6.90811218256504
  C   7.60466075614581      2.94267339561341      8.23695055997869
  C   8.70018390192276      3.58934508421823      8.79564938818389
  C   9.46499385788442      4.48776707459051      8.04562597756966
  C   12.36456764093493      5.18965114663924      6.61874059340375
  C   13.23701775290976      5.65269623559180      5.64458332091449
  C   13.61251730993342      6.99242231432551      5.62004758917858
  C   13.10900298753914      7.85934599477122      6.58115857612185
  C   12.22797615920282      7.39553240696367      7.55213677686305
  C   11.83204933750526      6.05635304339178      7.58161814240363
  C   5.86779945278003     10.14769542803590      9.09826309678764
  C   4.87434397145176      9.07377994066439      9.67952770063982
  C   4.23636775848715      8.28052615312536      8.52677540421315
  C   5.29959462241545      7.49432318987939      7.74257111221169
  C   6.31656602796001      8.49377209014181      7.06928584950739
  C   6.04859143861474      6.54882630050915      8.69510349186820
  C   5.63606608908641      8.11519227719243     10.61012860283607
  C   8.99367660608614      7.62611491678042      8.62070812492195
  C   6.71267167027821      7.33302846487853      9.83949731689011
  C   7.80828255651990      8.33382749208925      9.28751724349579
  C   9.85565796993980      6.81087551160639      9.59041340536331
  B   6.85201086456579      9.17455972540258      8.37087887232162
  H   9.69153894907124      5.39450707919079      6.11014710002248
  H   7.77044496364855      4.23230717054086      5.11096422378813
  H   6.41766428547381      2.66348238201127      6.46818087989458
  H   7.02130754312969      2.25646540141691      8.83662005675075
  H   8.96935604731429      3.39551485619435      9.82694231422378
  H   12.09107496868285      4.14229273244992      6.63238491321223
  H   13.62939242793261      4.96566493058402      4.90623499445978
  H   14.29484068418753      7.35377771987684      4.86247518748747
  H   13.39842163878048      8.90213947367766      6.57607750070223
  H   11.85265559308856      8.08836984522480      8.29149389437801
  H   6.29680557853966     10.71830181379465      9.92384308943764
  H   5.31497297581857     10.82924599970522      8.44927758009634
  H   4.09181389064611      9.58437322753973     10.24620593069324
  H   3.70686527589519      8.96218326496259      7.85657192981033
  H   3.49351865571516      7.58557602256981      8.92830595189888
  H   4.81419070153617      6.90805502910367      6.95868818652020
  H   7.04032140351135      7.92413803677734      6.48565573779906
  H   5.76873907990288      9.15367464264467      6.39438481059484
  H   5.34549447903543      5.82741464511969      9.12010339754188
  H   6.78663621715728      5.96624661491250      8.14510037953472
  H   6.09608388693979      8.67826533104939     11.42587373670058
  H   4.93251803584897      7.41196863281689     11.06437705371144
  H   8.62652444622412      6.97898474326047      7.82790275955450
  H   9.61689635446732      8.36900244957865      8.12127739801580
  H   7.19410983218583      6.62812797239711     10.52177847912813
  H   8.16950306598820      8.90898647608013     10.14643247467305
  H   9.23180262210284      6.35681541848305     10.36265247490839
  H   10.55763492397949      7.45160143511149     10.12982094066245


57
4tBu_closed
  P   5.42841892258222      7.84462590490901      5.96406928886201
  C   6.56327235655551      7.61724035886098      8.62265949210905
  C   6.47624499903194      5.57587903489340      7.17414187971172
  C   5.58174637671966      5.26627946315931      1.75881244730945
  C   8.09258973207924      7.41825961726036      6.68674474792337
  C   4.10063034554518      7.26308562287771      1.47161786312182
  C   3.20842392960719      6.77534808964856      7.30158911295419
  C   6.58772957562308      7.53820233352944      1.42852823021799
  C   6.79231726613140      6.40432829874470      3.66479690031961
  C   3.78868999676801      9.13771710218819      7.94966074531665
  C   6.74845800193992      6.18609456567808      2.13867724997321
  C   4.24252442090241      5.89510520585898      2.16686107947532
  C   5.26562014221327      8.20840672690749      1.82865114889425
  C   4.17247195432615      6.04424728283610      3.70547966753482
  C   2.77934896051300      8.67321367618921      5.74254385484807
  C   5.19128699299103      8.49996201233222      3.33729010772764
  C   6.19442681834783      9.49945375545841      3.92304623546785
  C   5.99000819255176      9.53664527334357      5.45748364588783
  C   6.67131765411710      7.10236901888494      7.18300768746357
  C   3.75349907629458      8.12004507340872      6.79851095919484
  B   5.36226759624233      7.06233628075452      4.11635738917662
  H   5.64669252138661      7.29408832439844      9.10953104151809
  H   7.39679953795274      7.20918795737192      9.19945734493346
  H   6.62462409262762      8.70372976476738      8.67951013559016
  H   6.57099812259405      5.16690593299444      6.17160398125204
  H   7.24152428364255      5.11577101034484      7.80370126441156
  H   5.50571321164904      5.28354072142268      7.56841709931999
  H   5.69986987236838      4.29400930756727      2.24648719323567
  H   5.59256765451064      5.08527158101329      0.67898907748421
  H   8.31584014962598      8.48311484485098      6.73614000387113
  H   8.80376763923847      6.90488965845986      7.33759557584586
  H   8.26470268294491      7.07539423487495      5.67242985121902
  H   4.06971049221082      7.11490186693569      0.38770518925049
  H   3.15065643343193      7.72635336521534      1.75514150341229
  H   3.78131451939578      6.39121340715957      8.14324590420989
  H   2.17918070474732      6.90993348520228      7.64172332694165
  H   3.20538143003322      6.02371837953883      6.51297372382370
  H   6.60317086909923      7.39093199583422      0.34410223330997
  H   7.43481370931186      8.18719922699416      1.66597453406561
  H   6.98690811673246      5.44303445507031      4.15114334381475
  H   7.65969026007343      7.03369994068256      3.87429042166042
  H   4.25746002579260     10.07647513221409      7.65484171653643
  H   2.76055295354535      9.36787216624531      8.23884341048214
  H   4.29863140356108      8.76632856861919      8.83087088583000
  H   7.68427187158699      5.72454929846648      1.80589849798021
  H   3.42969278654891      5.24775954233234      1.82141848534833
  H   5.15346349205751      9.13874370229742      1.25816965351751
  H   3.16943422384529      6.39130668505938      3.96822317155208
  H   4.28084558383910      5.05374253159574      4.16313927694019
  H   2.67171139771926      8.01133507961154      4.89074437075353
  H   1.80011443189798      8.78626352450138      6.21285416428072
  H   3.08181966764116      9.65333654206346      5.37756093236403
  H   4.19489666308511      8.91962642248386      3.50842840492825
  H   7.21663404436549      9.18812099019464      3.70759077805858
  H   6.07914653879838     10.50773541122564      3.51413044160114
  H   6.87558400129924      9.85456714662438      6.00314242921339
  H   5.19683861915625     10.23833414104161      5.71130712885326


57
4tBu_closed_CPCM
  P   5.42807346610697      7.84541060181000      5.96877371748639
  C   6.56136854109875      7.61634169355586      8.62057882781846
  C   6.47744103126162      5.57244608722707      7.17611244600772
  C   5.58328244867166      5.26717225738291      1.75447858073409
  C   8.09447371445922      7.41662500831081      6.68846374186359
  C   4.10135741490449      7.26303404385953      1.46793638470771
  C   3.20683540625107      6.77746665762653      7.30917589164124
  C   6.58806247830855      7.53964797779950      1.42642229117860
  C   6.79244086912299      6.40464634759765      3.66259672631423
  C   3.79056143524371      9.14073070671969      7.94777585319173
  C   6.74951839652782      6.18726300168218      2.13672376192299
  C   4.24353634689167      5.89494814199468      2.16378425435130
  C   5.26527259973307      8.20886452547363      1.82761670889892
  C   4.17339024814363      6.04428994924965      3.70203488557057
  C   2.77685741501158      8.67326909327795      5.74416587967212
  C   5.19084245713330      8.49810446187996      3.33599192884565
  C   6.19236490710510      9.49881047118722      3.92350139231736
  C   5.98916544808754      9.53499167086273      5.45741227108833
  C   6.67236081197404      7.09891908897255      7.18178908034125
  C   3.75182870059951      8.11958088951490      6.79932349184524
  B   5.36299274897235      7.06357558183916      4.12056756773202
  H   5.64377349521470      7.29327275478946      9.10535660298309
  H   7.39558436105514      7.20700753256861      9.19547987582676
  H   6.62312604111364      8.70296554304421      8.67164521352752
  H   6.58049967468872      5.15916062533897      6.17564485187837
  H   7.24047478713301      5.11846221098773      7.81276882470506
  H   5.50477544262825      5.28203996218307      7.56668841943685
  H   5.70189551792448      4.29431886921544      2.24199766182854
  H   5.59401021695409      5.08824698841161      0.67375541009084
  H   8.31330257806338      8.48230414918760      6.73636792737268
  H   8.80134664286183      6.90505460013556      7.34537153106076
  H   8.27171911251536      7.07144527017818      5.67555596029023
  H   4.07216962989774      7.11402053913890      0.38348526023607
  H   3.15126082455668      7.72545785992531      1.75292076175393
  H   3.78047619318414      6.39827203929477      8.15228684291898
  H   2.17798473939474      6.91828415281881      7.64806240048723
  H   3.20263415390779      6.02095876792380      6.52481317716416
  H   6.60380953404297      7.39237532144826      0.34135881915688
  H   7.43376120653953      8.18896998906601      1.66811221529898
  H   6.98684601590371      5.44422647677442      4.15142508562083
  H   7.65648133484479      7.03666969542951      3.87610080564528
  H   4.25692754943727     10.07878287481158      7.64737383905567
  H   2.76137185026732      9.36632992900190      8.23688663907268
  H   4.30404031402955      8.76993741121344      8.82701489777989
  H   7.68537387033590      5.72608144356708      1.80041243004965
  H   3.43139511760022      5.24714802131216      1.81438499426781
  H   5.15315883323525      9.13917306542172      1.25546569880198
  H   3.17281131779622      6.39522492794071      3.96799196366914
  H   4.28159952488636      5.05367128235622      4.16112239452465
  H   2.66025573357682      8.00717921934185      4.89639206832627
  H   1.80180018558446      8.79281169896547      6.22127419940560
  H   3.08468206254881      9.65025824518684      5.37501109111460
  H   4.19340673115510      8.91357136317506      3.51081749115335
  H   7.21516602370359      9.18900656371462      3.70688257977819
  H   6.07333584369081     10.50774846267942      3.51576734471968
  H   6.87586762711806      9.84865642854962      6.00304474154477
  H   5.19716634640046     10.23659850007734      5.71359052682309


57
4tBu_open
  P   10.35326050990790      4.89529604324637      8.01139691161757
  C   11.28292886239001      2.36998151466304      8.85065285948097
  C   8.83705506206447      2.82025134330160      8.91022736738793
  C   10.30797464414736      3.73283214209004     10.70743864169376
  C   12.71217740853582      5.78682903985088      9.50068788729983
  C   11.97419038488340      7.05956582417963      7.48706545547127
  C   13.02625910489832      4.83190119502141      7.20431466604675
  C   6.29667301204628     10.41659037602476      8.42770138296892
  C   5.41389762622743      9.87314734604829      9.61199825611878
  C   4.26002741528453      9.02387379594884      9.05457133356806
  C   4.79178355139292      7.78504338655147      8.31527509949294
  C   5.64452760426566      8.23295817450940      7.06720433207222
  C   5.66033348010834      6.94790299775647      9.26898097813301
  C   6.28063439180668      9.01592312335732     10.54803632413748
  C   8.52321458466668      7.06682863066827      7.96026636365426
  C   6.83158132361614      7.77920710342957      9.81869509093799
  C   7.80220730443751      8.22807653694296      8.65335800573627
  C   10.22418582545898      3.41979794986684      9.20846422936279
  C   12.09485575794466      5.65666093016252      8.10651393959331
  C   9.31655987929189      6.16005192083576      8.90655984379000
  B   6.74508398984506      9.04345033267006      7.82778000021517
  H   12.28158398800252      2.67882580024722      9.15612933690872
  H   11.05952405177664      1.43198299606659      9.36621441855622
  H   11.30078358747693      2.16597311944856      7.77906126348213
  H   8.67582411535901      1.93875385564730      9.53648134335814
  H   8.03120849471984      3.52462867773091      9.12262738448866
  H   8.75142826943831      2.51951739295914      7.86602322388968
  H   9.55669261145914      4.45748272712260     11.01864169281346
  H   10.13123388558982      2.81745793143553     11.28030645525103
  H   11.28251583126847      4.11646148030511     10.99590247526278
  H   12.05265296480404      6.30797115071810     10.19506554170700
  H   12.95738544174940      4.81589325125509      9.92744675334827
  H   13.64294539294136      6.35888979101590      9.43995162686727
  H   11.39892763261921      7.73899783005901      8.11476621896249
  H   12.97304507182716      7.48672309957711      7.36684925451431
  H   11.50596519078223      7.02442568727044      6.50222216135576
  H   13.99700780685626      5.32934980604413      7.12594471459692
  H   13.20048789779826      3.83100106191667      7.59272564123916
  H   12.61365072635085      4.73529054464257      6.19960313853974
  H   7.09812752178994     11.03401514341859      8.83721591725041
  H   5.67609492836648     11.03363627519768      7.77539359634453
  H   5.00559469614844     10.72022377481468     10.16875370581570
  H   3.64981048197690      9.62554697390023      8.37662812723064
  H   3.60907435600440      8.70823986309608      9.87486019229834
  H   3.94989102256157      7.18191833452872      7.96670651033491
  H   5.98118952550023      7.34581273029112      6.53054957171357
  H   5.01253285866955      8.82209809340737      6.40050760675931
  H   5.04848492375370      6.59364313576162     10.10316932687436
  H   6.03111696120288      6.06007627526713      8.75352455084490
  H   7.10735531746840      9.61409453126007     10.93873170123843
  H   5.68464280445432      8.69472187035050     11.40684346073490
  H   7.81866809270355      6.44810806248245      7.40282013716636
  H   9.19163994584343      7.48631243904579      7.20643659444466
  H   7.40193961138864      7.17669519272455     10.52907313042400
  H   8.55650659373863      8.87434850532999      9.11526762698233
  H   8.61873410727367      5.60952260328746      9.53496971192924
  H   9.92908475221499      6.75690158414786      9.58725005899155


57
4tBu_open_CPCM
  P   10.35671043569603      4.89499374157177      8.01852830909354
  C   11.29071254266234      2.36755774180194      8.85223529916081
  C   8.84033752718380      2.80765326774508      8.89599789425439
  C   10.29649660618502      3.72747125530335     10.70131679015711
  C   12.70303227878946      5.78941563411857      9.50826587965302
  C   11.97032827599860      7.06516647300647      7.49444376135563
  C   13.03284103049725      4.84021705670164      7.21149013448383
  C   6.29904335722266     10.41612852471089      8.41737601377952
  C   5.42341945202212      9.87908247063566      9.61087458679200
  C   4.26434906157967      9.02961058417951      9.06466386320420
  C   4.78908434023570      7.78642507788469      8.32772239789704
  C   5.63418618555447      8.22734124587401      7.07065859609723
  C   5.66287513504865      6.95186073436658      9.27869599899529
  C   6.29568348306659      9.02484516690640     10.54442024313633
  C   8.51669171865913      7.05959039828427      7.95026847122339
  C   6.83883671736298      7.78376730920718      9.81684502185846
  C   7.80272435681202      8.22599059653373      8.64238176461906
  C   10.22390987366209      3.41232443306379      9.20168790849140
  C   12.09358049315044      5.66034482945375      8.10991265423430
  C   9.30783281914937      6.15435739507238      8.90008776408243
  B   6.74106389801978      9.03875561823952      7.82135516840494
  H   12.28556398027286      2.68391610272863      9.16194901666755
  H   11.06596456211128      1.43183391815919      9.37137749853103
  H   11.31484140631784      2.15886513981166      7.78132678939429
  H   8.67924352593714      1.93224193184819      9.53062540419306
  H   8.03189310869030      3.51315444056165      9.09421667864444
  H   8.76652372134194      2.49241605278077      7.85457595694223
  H   9.53789201303386      4.44736146979015     11.00554983775412
  H   10.12146756079976      2.80880939608873     11.26930212393082
  H   11.26806526431091      4.11607370070190     10.99329338224903
  H   12.03735808480121      6.30935634297866     10.19755640226876
  H   12.94756064150308      4.81806050637058      9.93430078257222
  H   13.63204827733871      6.36424747957087      9.44788263217433
  H   11.38807633439313      7.73818153085058      8.12251656246527
  H   12.96985437438076      7.49327711380120      7.38401363757007
  H   11.50862148013597      7.03313499973854      6.50608884822642
  H   14.00267744344310      5.34131115969837      7.14721231517194
  H   13.20335945863312      3.83745812889490      7.59691338319695
  H   12.63158928297770      4.75159590148025      6.20088311739804
  H   7.10477905865087     11.03303215736075      8.81994622559974
  H   5.67278456131526     11.02978918656131      7.76676047011080
  H   5.02016867847954     10.72929758635378     10.16661840870789
  H   3.65166712614718      9.62967508564501      8.38725663962269
  H   3.62037281349935      8.71743215596135      9.89160163162864
  H   3.94363296345611      7.18356529278807      7.98728522651170
  H   5.96628252945424      7.33542703165689      6.53848597405501
  H   4.99726080557807      8.81513417086291      6.40695810963837
  H   5.05571323166175      6.60444312138785     10.11905466558737
  H   6.03030553636640      6.06192579896187      8.76448786994379
  H   7.12685839272538      9.62358927848858     10.92505053222647
  H   5.70389035945908      8.70770277791829     11.40751961304059
  H   7.80450449237544      6.44213245050890      7.40041433042236
  H   9.18555299850223      7.47603420976582      7.19465455535376
  H   7.41336715438686      7.18280002992829     10.52476705185407
  H   8.56192203320347      8.87166234541155      9.09661429965282
  H   8.60872977214185      5.60188345944976      9.52477578998302
  H   9.91863056871530      6.75199028937239      9.58078885703562


60
4tBu+CO2
  P   4.90621012467779      7.49858104414996      7.33376975044837
  O   3.79754114852968      5.14808585282071      7.24116502463608
  O   4.85939127795478      5.58527291222637      5.32940633430179
  C   4.42533560549950      5.85785864755013      6.47384713778007
  C   6.73100419886855      8.14351351327972      9.37034277728155
  C   6.20685778918912      5.70456301116422      9.09116697392721
  C   5.86957563493396      5.78102491988956      1.09703363964743
  C   7.58689350803107      6.88126124402877      7.37859691384536
  C   4.40014954451558      7.76937907084447      1.49984780845738
  C   3.13690357439557      7.16260011867872      9.53626639100970
  C   6.83279898288732      7.87919060566252      2.06455870888382
  C   6.67572902979035      5.81124293548349      3.49148769897815
  C   3.57578125043146      9.50911456071387      8.78461608454973
  C   6.92272225667120      6.34524383883635      2.06538068874293
  C   4.45437162057595      6.23497236710490      1.49154984007244
  C   5.42778299553609      8.34691527052545      2.48256211610265
  C   4.10410802330412      5.70252650203801      2.89236311390479
  C   2.21306175736055      7.96784244271456      7.34821604854649
  C   5.10073687172891      7.91768567631085      3.93883659154222
  C   6.00828960939732      8.66120481369995      4.92121226986732
  C   5.35157836839792      8.91971489205500      6.27927869962436
  C   6.40740964039070      7.03801746752081      8.35566633065659
  C   3.40898083129624      8.05269749912593      8.31602440745011
  B   5.19681147323606      6.29094824675504      3.92837765361741
  H   5.98429278353646      8.20737824461307     10.15913154444712
  H   7.68749635986713      7.90896102638947      9.84085638503496
  H   6.83050176875612      9.12382238476309      8.90511499665159
  H   6.04383462670455      4.87967951773614      8.40281724668885
  H   7.11670212634138      5.50049493783346      9.65887506803696
  H   5.37428505262941      5.72785207568290      9.78760714141693
  H   5.91875523341439      4.68859502240093      1.09488748100986
  H   6.09373648728526      6.11354496185181      0.07793727048411
  H   7.88378114253213      7.83082840246469      6.93909626972998
  H   8.43949152052804      6.49185473166236      7.93721858951174
  H   7.36701321930786      6.18222854608822      6.57311024249616
  H   4.60481582411277      8.15604347778065      0.49627571261225
  H   3.39483871048906      8.10513099655641      1.77226919725160
  H   3.90420285202443      7.27513622104038     10.30047944791258
  H   2.18969611569964      7.47823867898927      9.97770820771549
  H   3.05865166434261      6.11636734668830      9.25720249497365
  H   7.05185032652754      8.26385620425973      1.06352106188753
  H   7.59297033327089      8.29841278218482      2.73001443071738
  H   6.75197129100025      4.71867574557712      3.49414122595195
  H   7.47338313600588      6.17344215381871      4.15356260836820
  H   3.66485192957888     10.20889078661525      7.95676305884559
  H   2.68218819768274      9.78413362304632      9.34741085148664
  H   4.43149029484580      9.64257177626113      9.44230652151958
  H   7.91672262681535      6.05242747078979      1.71079188674961
  H   3.74421955936184      5.86167689397942      0.74606316110144
  H   5.39264615385928      9.44264072908613      2.42286360419987
  H   3.08175694838953      6.00236743812949      3.15522859768200
  H   4.11670348443758      4.60773223608348      2.88623244037159
  H   1.99303245416055      6.93781401626640      7.08000605345659
  H   1.33753473779794      8.38826228906049      7.84597712897636
  H   2.37603520111265      8.53861707830659      6.43354938671111
  H   4.06713163823631      8.24410358419897      4.13322919457579
  H   6.95575185740467      8.14198378162976      5.04369615780355
  H   6.26090531179474      9.65407213294320      4.52945995110191
  H   5.96874228233601      9.57122605471650      6.90198148613647
  H   4.41657004770981      9.45211558962520      6.10574909700821


60
4tBu+CO2_CPCM
  P   4.93537244437080      7.48227011365716      7.35981817369546
  O   3.97539545578303      5.06108305675895      7.29963245260269
  O   4.67907957245102      5.62774972102119      5.27967693972260
  C   4.46236596436807      5.85463818945280      6.50242454971113
  C   6.72392236096462      8.21085066539075      9.38068817842233
  C   6.29184630290749      5.75109811601771      9.15184218228752
  C   5.83088879729229      5.77222211338574      1.08476904057883
  C   7.63366542079041      6.94151975258718      7.41679151221644
  C   4.45616902955925      7.83572707003993      1.44896709159447
  C   3.15619398582411      7.12794682536944      9.55089136279606
  C   6.87328006748936      7.81596400170885      2.08596289826922
  C   6.56229271073885      5.75629713928021      3.50294138708265
  C   3.54416789860654      9.47140760972944      8.76417666254123
  C   6.88128247681300      6.27911718183759      2.08718309601535
  C   4.42993379350259      6.30007193085340      1.43717725529867
  C   5.48329767274899      8.35670939808874      2.46359826687013
  C   4.00905036867191      5.78606777928949      2.82579546605978
  C   2.22632359503629      7.88069583592547      7.34250819132600
  C   5.09128874934966      7.94426951279302      3.90740391606833
  C   6.00468681706208      8.63718922001042      4.92090168397655
  C   5.33538101983843      8.88704965960963      6.27359438543377
  C   6.44570882126503      7.07316774933607      8.38637224119216
  C   3.41233463352547      8.00364578199918      8.31766206834427
  B   5.09661228516794      6.31843879779844      3.90513649654022
  H   5.97222826623300      8.25850798181188     10.16527032499133
  H   7.68648538209419      8.01100087203588      9.85428517646825
  H   6.79087723688523      9.18423169278381      8.89694652582559
  H   6.18919238644068      4.90358965643622      8.47958932717051
  H   7.20034837291646      5.61203186707235      9.74048014127285
  H   5.44608673723956      5.75513047123959      9.83278968979941
  H   5.82241466505272      4.67787612271144      1.08010904044859
  H   6.10345970761286      6.09516736147450      0.07422690902680
  H   7.89807985483527      7.89360926730918      6.96257976928561
  H   8.49380627418391      6.59344564717637      7.99042850551256
  H   7.44263288946194      6.21640855788463      6.62632829994667
  H   4.70702842158418      8.21209385303583      0.45155081851515
  H   3.46225678304950      8.22084638794856      1.69708892616086
  H   3.91941805923048      7.26838760404999     10.31372374275299
  H   2.20087842416655      7.43542289069092      9.97983321407903
  H   3.09788714360163      6.07489391005356      9.29316152537202
  H   7.14321729455791      8.18602946455733      1.09139469388023
  H   7.63075910123770      8.19355787307559      2.77779484977433
  H   6.58028975731474      4.65936908596129      3.49947138583669
  H   7.35092659269512      6.07512916541046      4.19556391222992
  H   3.62365381475553     10.15839494827926      7.92510416933058
  H   2.63675228800518      9.72684251692079      9.31343662623174
  H   4.39020865781299      9.63200635087537      9.42731775725190
  H   7.86908698082616      5.93395296903335      1.76102645587978
  H   3.72528356518809      5.96637709123515      0.66687174313222
  H   5.50917571922073      9.45238356993728      2.40549210177557
  H   2.99618572420622      6.14219499027095      3.05561423807221
  H   3.96323316215097      4.69000719055854      2.81324880582991
  H   2.02329109717290      6.84338218734558      7.08592414720955
  H   1.34227543390485      8.28911232446010      7.83430958014533
  H   2.38447994602297      8.44499902367350      6.42344209929534
  H   4.07275378382869      8.32390876590619      4.07527663190726
  H   6.93690030884263      8.09198700424849      5.04589850168249
  H   6.28717835237535      9.63091350328184      4.55380210947389
  H   5.93972469255985      9.55411969777982      6.89094223023683
  H   4.38958129610546      9.39812730383288      6.09846873004962


59
4tBu+H2
  P   6.09022700641859     10.22833240636325      7.31759379180039
  C   3.32845645741785     10.87271100746159      7.47228237662505
  C   4.96465628833137     12.66536497900590      8.08614602512959
  C   3.67699765018654      6.36058221236540      3.52372902292903
  C   4.67601978172771     12.01150252783025      5.69517354392443
  C   4.55291295939769      8.37140126370242      2.32346398989389
  C   6.04166498306810      9.76063047489026     10.05910280046796
  C   6.14821719954477      6.66570039228943      3.22700719708704
  C   5.12206089918687      6.85558451892693      5.52606847175567
  C   4.83826258014117      8.03860442048248      8.72137030190945
  C   5.05411487337771      6.13107321348409      4.16280135705439
  C   3.43954122496917      7.85385765907245      3.25320250252508
  C   5.94549616444507      8.16226838270442      2.94617050258875
  C   3.41872775922906      8.64805491658275      4.58806706730835
  C   7.33973849945758      8.16650849672543      8.62352398677930
  C   6.02039655598730      9.00638181063567      4.23362172716292
  C   7.37654353834149      9.03992784953052      4.92402459238723
  C   7.41231189800839     10.09490760260102      6.02517365831747
  C   4.68852309803436     11.49107916833424      7.13685668147655
  C   6.04122334302776      8.97994950811828      8.73558195076638
  B   4.88586115120085      8.43366706066738      5.22551891587235
  H   5.06525671691007      9.13812814334933      6.37429896758693
  H   6.92128271237408     11.12830935633429      8.06464569438820
  H   3.25157563400250     10.61897749063335      8.52904179659437
  H   2.54919527526411     11.60596944980083      7.25436913246252
  H   3.12873244448032      9.98491925358298      6.87942990401921
  H   5.90086383153380     13.16901491309980      7.84643136682401
  H   4.15661227214573     13.39336795230947      7.98889042753485
  H   5.00799164644099     12.35330659337754      9.12850888846580
  H   2.89368080470860      5.97223665801537      4.18136190688433
  H   3.61004555325425      5.80263288731852      2.58394512737827
  H   4.45345654067560     11.22236265556517      4.98532337645923
  H   3.89960977910181     12.77485593815909      5.60994105542159
  H   5.62288804547152     12.47531973070909      5.41792257189044
  H   4.49610273464141      7.84726689888779      1.36427580754308
  H   4.39896464056730      9.43438128303093      2.11475082686419
  H   5.13103543510915     10.34629953642725     10.18346829843788
  H   6.08582613200620      9.04750805770987     10.88445265890723
  H   6.89645137845336     10.42981054820045     10.14485285290963
  H   6.12487513457379      6.11625026876465      2.28051449997647
  H   7.13437730088619      6.48686000153234      3.66466384718042
  H   4.34565751997480      6.43194692548094      6.17187524847784
  H   6.07936997037240      6.61881147916286      6.00345330052100
  H   4.78301664502452      7.45686677289192      7.81099344415619
  H   4.93363261205143      7.34793095772968      9.56249494629014
  H   3.90001996070089      8.57432401001639      8.84100794983834
  H   5.20380553226628      5.05493140907762      4.30140560857179
  H   2.47866622169728      7.96923057026025      2.74064826161882
  H   6.71094050002700      8.49509978597744      2.23312036499344
  H   3.17173004089682      9.69086815537745      4.36316001180932
  H   2.60500796914876      8.26299136950498      5.21373987347223
  H   8.22471519821415      8.80253843996229      8.67000538047276
  H   7.39094033397259      7.46862139784228      9.46164912045791
  H   7.37263845384964      7.58727323558360      7.70240235978859
  H   5.79620205357054     10.03647192469144      3.92951316275836
  H   7.61699084560750      8.06578433915331      5.35194478144756
  H   8.18830664694175      9.27404781619260      4.22372814202198
  H   8.32709813181310     10.02944514017992      6.61560703127607
  H   7.41670542586934     11.09781323453129      5.58798681473682


59
4tBu+H2_CPCM
  P   6.07503153447060     10.79735428563631      7.50590314221849
  C   3.84504090831619     12.01511358044433      8.67683550489298
  C   6.08500229517457     13.15864716592097      8.97733280902682
  C   4.25423021203093      5.37166040618627      2.68470570040958
  C   4.95920631921692     13.18037066841588      6.74993618176310
  C   5.47051554036046      7.38212160346118      1.82059282399103
  C   6.56723815572299     10.08166696570204     10.18247072012778
  C   6.27193528961182      6.23208002714886      3.88652294145093
  C   4.00197068397391      6.42248446134432      4.96681066769015
  C   5.07495069906527      8.57391367262202      8.83049425079213
  C   4.90338859081531      5.55522558619127      4.06662134457604
  C   4.09026976092861      6.72002626772305      1.96353834793707
  C   6.12592138245788      7.59879913317148      3.19373733903690
  C   3.14873982065992      7.63624259811150      2.76668189798951
  C   7.56434977102278      8.67450369962409      8.38809389422376
  C   5.27485081324082      8.57576186142250      4.03382692992510
  C   6.00931107372445      8.96406870728735      5.32196954765153
  C   5.30789303418831     10.13860067665400      6.00851249620177
  C   5.19391242628503     12.34668960683269      8.02418051193444
  C   6.31480350476137      9.48094744324141      8.79311057454447
  B   3.78671542801255      7.89053561569860      4.25829660076260
  H   3.03986664959092      8.62064504945820      4.94249267030028
  H   7.36197142441791     11.22825932375459      7.16355550500279
  H   3.96203433824974     11.49433297370276      9.62487566279345
  H   3.32138079988542     12.95181737643662      8.87426137719593
  H   3.21606769184634     11.41181979608496      8.02272528685037
  H   7.05997399738918     13.36399154659799      8.53431896753353
  H   5.59322061978866     14.11424837107412      9.16557431491969
  H   6.23380974576743     12.66767322571676      9.93364663274115
  H   3.27581927584982      4.89265421438599      2.79698788691851
  H   4.86989423768311      4.69890489319750      2.07565123994769
  H   4.23126219501131     12.71816621182770      6.08720655837995
  H   4.56801556549902     14.15161274232809      7.05534475107501
  H   5.88337985493403     13.35050241777269      6.19571825801361
  H   6.12015358216965      6.75334646509431      1.20051114263189
  H   5.36853079555467      8.34217431887524      1.30383395204165
  H   5.70455293911985     10.61923593751584     10.56787199372832
  H   6.77537852880501      9.25625859347948     10.86501126816041
  H   7.43160592344636     10.74449026994176     10.18803524885395
  H   6.92452515808709      5.59193176446392      3.28146808296850
  H   6.76243241786278      6.34381379939397      4.85769712304960
  H   3.04330577646735      5.90445135463794      5.11429064459940
  H   4.45817048348491      6.48985660802692      5.96526651608242
  H   4.89363908419681      8.08365269597984      7.87637608922742
  H   5.24591933436076      7.79802015721667      9.57815044412373
  H   4.17734334297975      9.12095632235427      9.11502213075850
  H   5.06527717869902      4.56169372424249      4.50581991236867
  H   3.69517137532419      6.52754506158363      0.95709536710269
  H   7.13254367076489      8.01505100070411      3.03829982353097
  H   3.01143189118843      8.57727729197394      2.21352606893440
  H   2.15535200462335      7.16724716219033      2.81762177081887
  H   8.45452131105422      9.30351755748991      8.38762710027424
  H   7.70573136894501      7.88462925498114      9.12748618243088
  H   7.46784407500913      8.20786409307145      7.41229595915448
  H   5.17552896810647      9.49843568492478      3.43956272159919
  H   6.03361530214129      8.10910141152948      5.99390384002294
  H   7.05402498993955      9.23646923641746      5.12154815090186
  H   5.25828322265351     10.97965768994904      5.31644255735414
  H   4.27936562116133      9.87274482098250      6.25500784466173


50
7Ph_closed
  P   -3.27435742275901      2.63140169541550     -0.30325764457127
  B   -1.30561045571200      2.29218907599944      0.10429752160609
  C   -4.83454269100268      4.53537336561228     -1.65600521166763
  C   -5.18280334274900      5.82705132170954     -2.02193061716683
  C   -4.45975155568210      6.90998044367040     -1.52753595656041
  C   -3.38991303029451      6.69645636132072     -0.66788988470357
  C   -3.03955530053244      5.40137049839539     -0.29977286950799
  C   -3.75792606125764      4.31277117076110     -0.79288569504208
  C   -5.07960755422981      0.56676833208500      0.25048571905706
  C   -6.19124331530484      0.00582443222516      0.86675761258854
  C   -7.02211882887154      0.79131119705921      1.65696772686703
  C   -6.73814794597835      2.14238522452862      1.82818127342726
  C   -5.63037305182795      2.70611040028160      1.21061201445086
  C   -4.79043873078993      1.92390095285658      0.41170393960183
  C   -2.70218298477268      1.78974276188836     -1.83730154865514
  C   -1.27324714801652      2.30777263518646     -1.53799148306321
  C   0.01406143943726      1.59785063846832     -1.96739508237852
  C   0.11930463419239      0.18070832271159     -1.38276930670463
  C   1.16677016247120      2.46159773422660     -1.40742942391927
  C   -0.13040046771809      3.19673598555228      0.69857280462098
  C   -1.22330059087836      0.77229530042894      0.66217716558889
  C   0.11735154051553      0.20397744049886      0.15630841196767
  C   1.27433304958774      1.07526511445382      0.66704960260879
  C   1.15571525784531      2.51307038325187      0.13655338230137
  H   -5.40329530084246      3.69661408748263     -2.03573854426913
  H   -6.01659879762639      5.99176746903325     -2.69131058729308
  H   -4.73194663793643      7.91711950433642     -1.81377709522965
  H   -2.82641512322801      7.53573152201952     -0.28300610577724
  H   -2.20448507585782      5.23071063977326      0.36485675784271
  H   -4.43944862186997     -0.05496982160325     -0.35917228626979
  H   -6.40779431849764     -1.04499526878202      0.72840747497742
  H   -7.88771847101188      0.35387970190091      2.13597196402024
  H   -7.38273891302687      2.75902888592956      2.44029881987156
  H   -5.42211908653794      3.75944002117932      1.34153486130606
  H   -1.22229747543336      3.33599790563542     -1.91031636698273
  H   -3.17993382679208      2.09342747101563     -2.76807197837540
  H   -2.78901279031827      0.71159063048752     -1.72284214612684
  H   2.12507458561178      2.05101983249295     -1.73932846041425
  H   1.09730637086551      3.47371630031933     -1.81585420338325
  H   0.10115906331988      1.54370729747918     -3.05900418689234
  H   -0.70417508397270     -0.44249966780127     -1.74467857881274
  H   1.04096058222266     -0.28543687301598     -1.74363055347179
  H   0.25702145273989     -0.81884300531616      0.52118806728962
  H   2.03349688482815      3.07997114239600      0.46178536098401
  H   -0.06812233644721      3.22005319862395      1.79099672488647
  H   -0.15162749981926      4.23477687283760      0.35212022513278
  H   -1.24479487296978      0.75890792663090      1.75652954984453
  H   -2.03004671960966      0.10480859012608      0.34156172370098
  H   1.27698953407058      1.07926355624536      1.76063962274282
  H   2.22927687236770      0.64649129198574      0.34649748985331


50
7Ph_open
  P   -2.84483892916456      4.71508000562048     -0.18434595138906
  C   -4.40168464743702      4.85974066653391     -2.57954686741379
  C   -5.51293662075018      5.26986518548283     -3.31103407369289
  C   -6.53823876739889      5.97244769046728     -2.69285396323304
  C   -6.44173237273684      6.27533338348330     -1.33713783697711
  C   -5.32690401418215      5.88001493652630     -0.61351419219011
  C   -4.29413682285600      5.15345308926264     -1.21922894362043
  C   -2.88243349121171      3.17381857773429      2.12689180518273
  C   -3.32177890009631      2.17541751140613      2.99163810036173
  C   -4.47340330793603      1.45972118783393      2.69566847129332
  C   -5.18439358981509      1.74812956483776      1.53401572845595
  C   -4.73901095641602      2.73461038680780      0.66503458832841
  C   -3.57802647851565      3.45826591482892      0.94678736549666
  C   -1.87566455246923      3.57053437762022     -1.28366186877692
  C   -0.80180529809217      2.84419481047659     -0.47605487632028
  C   0.21105754641008      2.05584857376410     -1.39065341392417
  C   -0.47928116308538      0.88913256438494     -2.11779076624156
  C   1.36021083196768      1.50424819146464     -0.52944506765637
  C   -0.16171131970933      1.16158567667904      1.47855533270241
  C   -2.10930023409721      0.52097006700112     -0.20269624704676
  C   -1.01944191561897     -0.14403272215906     -1.11455229812021
  C   0.13943947061586     -0.67271451686576     -0.25350828495469
  C   0.84356372094627      0.47479925093173      0.48954733651004
  B   -1.24224432336974      1.64843011186866      0.45251389151248
  H   -3.62166719828839      4.30475657031525     -3.08031657905032
  H   -5.57678066169647      5.03218971557400     -4.36493244369212
  H   -7.40401728185343      6.28619986222246     -3.26052610245158
  H   -7.23363201478104      6.82601149848921     -0.84660818533259
  H   -5.25624950110211      6.12972327941653      0.43812787274412
  H   -1.99850567342784      3.74738232889302      2.37398525266004
  H   -2.76237959261535      1.96149901383539      3.89243658059661
  H   -4.81994285275594      0.68516914918812      3.36666475723344
  H   -6.08429861798003      1.19415062772459      1.30052178110055
  H   -5.29305837600782      2.94058316968596     -0.24028596529360
  H   -0.21141712175776      3.58795013175355      0.06766768092179
  H   -1.42256251461017      4.18483860267796     -2.06787656873902
  H   -2.55192695134621      2.86543057941520     -1.76688834960240
  H   2.10472601169469      1.03309807274317     -1.17712165846654
  H   1.86153844197104      2.32472893186498     -0.01020482746521
  H   0.61449300791648      2.75404680984351     -2.13067784769647
  H   -1.29039171770481      1.25650069890787     -2.74909071205680
  H   0.24219371340644      0.40801279967613     -2.78397372954004
  H   -1.46978809178037     -0.97612101600854     -1.66192410860793
  H   1.68818315959941      0.07465829876764      1.05632027009063
  H   -0.51570806461729      0.42288160122939      2.19986170605416
  H   0.35457979120926      1.95604288713098      2.02147505745333
  H   -2.49498358914600     -0.21836517088476      0.50085164809299
  H   -2.93982775594857      0.85890973330191     -0.82190146273926
  H   -0.23406681473775     -1.40610695869278      0.46553092382175
  H   0.86091640137876     -1.18987570306276     -0.89258295832184


50
7Ph_open_CPCM
  P   -2.85379370657221      4.69646058984539     -0.18530254496087
  C   -4.39759779086588      4.85929518807316     -2.58353056890147
  C   -5.50384803249622      5.27698063132086     -3.32013684313747
  C   -6.53114847330986      5.98154263252978     -2.70461724231292
  C   -6.44213265199557      6.27861552575363     -1.34597168336958
  C   -5.33249702329612      5.87515654948738     -0.61660135540269
  C   -4.29859078633730      5.14753106661847     -1.22062088525846
  C   -2.89792482562473      3.18453137200929      2.14699611990747
  C   -3.34689534315249      2.20074599802729      3.02447827053885
  C   -4.50292258590946      1.48746606546054      2.73442795625919
  C   -5.20696768945193      1.76146298167557      1.56387555505710
  C   -4.75115496352722      2.73309952465059      0.68225549071962
  C   -3.58855938403336      3.45632599628435      0.96079792002264
  C   -1.88040365881664      3.55753027086776     -1.28004733742278
  C   -0.80302271843602      2.83572381571588     -0.47261230532207
  C   0.21420193456228      2.05837528078488     -1.39344532740955
  C   -0.47186655416824      0.89366833400030     -2.12771400582589
  C   1.36686009503516      1.50765657225827     -0.53664583698697
  C   -0.15188865011129      1.14562065198132      1.47162477997343
  C   -2.09878903322926      0.50540644986860     -0.21224319764425
  C   -1.00532495962462     -0.14852392604577     -1.13044938955424
  C   0.15641008983615     -0.67724291253856     -0.27317685485662
  C   0.85613719433996      0.46904959325364      0.47602506882373
  B   -1.23322656566389      1.63124073588787      0.44706699299759
  H   -3.61724374793633      4.30270017525455     -3.08204895974625
  H   -5.56242323642000      5.04298328857744     -4.37532327984900
  H   -7.39286819648732      6.30022908749800     -3.27612277185741
  H   -7.23555938805706      6.82939194522756     -0.85760638025720
  H   -5.26955085661514      6.11912401412216      0.43716342489131
  H   -2.00801295441823      3.75137202661949      2.38894726135034
  H   -2.79255339116015      1.99672488034262      3.93094456386029
  H   -4.85731433844922      0.72542944098581      3.41589786803940
  H   -6.10855587256360      1.20845032119452      1.33377356895061
  H   -5.29893977742250      2.92472524754962     -0.23010599999217
  H   -0.21581498754815      3.57896064862823      0.07526504336358
  H   -1.43150679174891      4.17375306840397     -2.06473951582335
  H   -2.55601158719376      2.85150445023437     -1.76209702198077
  H   2.11183820399599      1.04311118449401     -1.18841078660586
  H   1.86275037070268      2.32778417121560     -0.01146077025568
  H   0.61171288310999      2.76474746086162     -2.12852323665138
  H   -1.28642282805658      1.26230888727570     -2.75377465957349
  H   0.25202458298163      0.41955679121871     -2.79612546665299
  H   -1.45278576838996     -0.97918791475188     -1.68238904364250
  H   1.70290186066539      0.06922007823040      1.03989979664817
  H   -0.50049144692469      0.39945000956334      2.18831403898257
  H   0.36065457403576      1.94149451924010      2.01604537125744
  H   -2.47683816556700     -0.24373207215576      0.48582749049992
  H   -2.92947133788544      0.84648878267268     -0.82980625726345
  H   -0.21383942625095     -1.41602273387150      0.44232503967201
  H   0.87999770645246     -1.18509674640203     -0.91714209329790


67
7Ph+BH3THF
  P   8.53248998756274      3.39755338511804      7.58730599731667
  O   11.34838969799368      6.58725105472499      8.32395830281625
  C   8.65625731436580      0.68834490457625      3.85687634344370
  C   7.44542969659326      1.06312984925446      4.43256722822198
  C   6.94555885273188      0.73376027176769     10.98695858243333
  C   11.80939362689064      8.60639214231628      7.21769123655394
  C   10.45636520763776      8.74997107731660      7.92227063241163
  C   12.98610756567917      4.58795051443959     11.95141276635140
  C   13.09491140710617      3.83170292275745     10.61764167781175
  C   12.98002007287934      4.81805771991910      9.43170326458522
  C   9.84967463887266      1.13626650049871      4.40709815638972
  C   11.61528118712100      5.26863401756285     12.09133204709441
  C   11.44382291393865      6.32844532376617     10.98072524930874
  C   11.97201748297952      2.78667492050722     10.54086734003218
  C   10.50452339613059      4.21146184085434     11.97780602007553
  C   6.53444121708672      2.05678812418167     10.88098339546583
  C   7.80418400787469      0.19416020990551     10.03350915013973
  C   10.58946024345557      3.45063424312312     10.64471904984288
  C   7.43046676369631      1.88020711358674      5.55287047641447
  C   9.83657750960188      1.95125723682471      5.53469782911282
  C   10.34442124079431      4.44257457126804      9.47511261183723
  C   6.98498928408233      2.84611952195170      9.82891907453541
  C   8.25820016513695      0.98094055495518      8.98518973814750
  C   10.06892323242890      7.31051625977397      8.21248318305066
  C   12.45644998793174      7.47247661743077      7.98981111943660
  C   8.62785788353875      2.32736734653510      6.11950737138684
  C   10.24883434265349      3.74102124994703      8.10346222640911
  C   7.85853645027325      2.31491426234808      8.88104426520573
  B   11.54280629719942      5.52699133000492      9.58578624055781
  B   7.46490360971521      4.96003726531641      7.25526168050265
  H   8.66695311676941      0.05242078359144      2.98174937199837
  H   6.51243288461228      0.72118579846573      4.00497681833741
  H   6.59484000283919      0.12147178598499     11.80707233729365
  H   11.67093296372633      8.32774749112675      6.17220348632060
  H   12.40948728652040      9.51385468256637      7.25409916558644
  H   10.57171596042558      9.30992199682266      8.85112319541067
  H   9.70762978195230      9.25078099732005      7.31186930362354
  H   13.13785946343837      3.88998593755552     12.78079452488921
  H   13.77946094321613      5.33830975098907     12.01861587177980
  H   14.05944114410737      3.31560844692741     10.58364404886707
  H   13.09351256787667      4.26622969222354      8.49073178011960
  H   13.81840807990047      5.52165195395022      9.48398240663536
  H   10.79408507793672      0.85171888778152      3.96257080460052
  H   11.55358673990578      5.73845773083437     13.07791083811115
  H   12.22243700053735      7.09278385392777     11.09636111400547
  H   10.48367042597211      6.83874771891420     11.12485669599591
  H   12.08131028114633      2.06379689459216     11.35481933566751
  H   12.06299560547719      2.21660707998138      9.61245267014176
  H   9.52537649843309      4.69102652470333     12.06435483967189
  H   10.58418655515075      3.50079871335431     12.80593585730442
  H   5.86141349728007      2.47601035099203     11.61686944799572
  H   8.12094925926170     -0.83747504442080     10.10953911461033
  H   9.82388144780492      2.67251614516059     10.64045217589748
  H   6.48819910024637      2.17825202192946      5.99202608435948
  H   10.77368855436142      2.29014548726512      5.95166796090866
  H   9.38613769071706      4.93205777702042      9.67803626065225
  H   6.66485656956534      3.87447847942633      9.73983769379729
  H   8.92551212767099      0.55880208860515      8.24554077849528
  H   9.53334842986300      7.17317446407078      9.14424330529830
  H   9.51184786606825      6.84154582130359      7.40720191547917
  H   13.17588473484685      6.88659274376629      7.42634044646965
  H   12.91086767568329      7.81351565607244      8.91967812310978
  H   10.80357764471686      2.80355901795103      8.10414776420890
  H   10.67696030997229      4.35970412390568      7.31088631660607
  H   8.04339967617678      5.52689756891747      6.35527120991848
  H   6.37802503663535      4.55048333224268      6.92698786461898
  H   7.43627392583183      5.60098741634567      8.27829004002087


53
7Ph+CO2
  P   -3.54919880148980      3.17008304126510      0.00717311007925
  O   -1.33385581508162      3.30151239380451      1.59210787753723
  O   -3.17962946544093      4.34806582597049      2.32311030702167
  C   -2.54138664253637      3.67598801631327      1.53891368489843
  C   -3.57837610908221      4.81654555355654     -2.23901079512586
  C   -3.87028384710690      5.99765483462475     -2.90932272414330
  C   -4.50047405081835      7.04018889866840     -2.24096593283869
  C   -4.83631069094464      6.90711917853364     -0.89687232478546
  C   -4.54879138304641      5.73244550094635     -0.21857351843323
  C   -3.92164197177991      4.67901191012999     -0.89325427174136
  C   -5.03553876531756      1.58643254212032      1.70587504351676
  C   -6.19385363113102      0.95609123852258      2.13539774549169
  C   -7.39719115252751      1.18216280568351      1.47430289520563
  C   -7.44446869542978      2.04117609805060      0.38270056901445
  C   -6.28842264989212      2.67554127193566     -0.05398390915547
  C   -5.08114053582055      2.44776849513387      0.60655759398901
  C   -2.62361996191949      2.01209402214271     -1.00581381994934
  C   -1.14355317081824      2.41211667786611     -0.92996406420605
  C   -0.26982086499098      1.46600756835845     -1.78664572676397
  C   -0.27927901897643      0.03298573515626     -1.22766804282740
  C   1.17708372744284      1.98482050273592     -1.80178368734324
  C   0.99068087675037      2.90324512729594      0.53688117171281
  C   -0.55822542690965      0.84793348709348      1.14594655265043
  C   0.30272267551312     -0.00982766920661      0.19455615952324
  C   1.74309197009553      0.52704009946765      0.15721059958877
  C   1.78553407019066      1.96349699324976     -0.38989853881932
  B   -0.52654461778426      2.36660017875348      0.58648905246805
  H   -1.56817109916385      0.41708919481368      1.20977785515228
  H   -0.14806378319948      0.79529829689202      2.15967441568690
  H   -1.04459273875349      3.42228581145031     -1.34893388820722
  H   -3.07712148905346      4.01574438599317     -2.76216221857698
  H   -3.60009878053810      6.10274925407760     -3.95099526961386
  H   -4.72473897487837      7.95956408604723     -2.76475630383469
  H   -5.31736019435468      7.72208564751301     -0.37381553186324
  H   -4.78778874706395      5.63126165089759      0.83052724422822
  H   -4.10436716410634      1.41870679827014      2.23046207600643
  H   -6.15854821469937      0.29483976073805      2.99011496645377
  H   -8.29938548455386      0.69244791635618      1.81495161725987
  H   -8.38076666046139      2.22093608065698     -0.12757328925598
  H   -6.32724348658056      3.34992760970420     -0.89807574550765
  H   -3.04562498019186      1.97300366753192     -2.01579771577012
  H   -2.79256905150231      1.03357024851923     -0.55588506193126
  H   1.77394327026175      1.36253388996372     -2.47589089059980
  H   1.20141849091834      3.00275529457206     -2.20169388823975
  H   -0.65167371694190      1.44536681168306     -2.81598059994601
  H   -1.29106572915048     -0.38299344909475     -1.23102901299592
  H   0.31237902524318     -0.60637950296165     -1.88983465333364
  H   0.32527127652042     -1.05182643539481      0.53039131130612
  H   2.83074763649631      2.28207120360564     -0.45862568742729
  H   1.44435823671485      2.90656942659903      1.53362725632880
  H   1.05454212822085      3.93155284061192      0.16074169515964
  H   2.17302610016276      0.50399180684931      1.16220710889005
  H   2.36001122900744     -0.12584007306787     -0.46931665653340


53
7Ph+CO2_CPCM
  P   -3.61648703671326      3.05197551615139      0.06198092627689
  O   -1.37408975055430      3.28350027168205      1.60167849396150
  O   -3.25872007409601      4.09863360826597      2.47460268458565
  C   -2.62273172204123      3.53165843748096      1.60185667695924
  C   -3.64686152012580      4.61205227306123     -2.23756221479668
  C   -3.85869846833331      5.79472466958125     -2.93489043709097
  C   -4.28114989772663      6.93602664406718     -2.26193398216830
  C   -4.49531206652986      6.89839877059614     -0.88689535565064
  C   -4.28717803937187      5.72210836567613     -0.18158272362015
  C   -3.86198625069983      4.57391510507281     -0.85855633343611
  C   -5.22298612558128      1.36341936547131      1.53319963452014
  C   -6.43651117015817      0.81915395266677      1.92677584232560
  C   -7.62672416863998      1.30775400319347      1.39295631757087
  C   -7.60418039357610      2.34219688573364      0.46454473191017
  C   -6.39280764360773      2.89548001620211      0.06636026597076
  C   -5.20039909360944      2.40585538168039      0.60099412826285
  C   -2.67100345986853      1.85391425912708     -0.88074240020316
  C   -1.21097719364169      2.32534446314816     -0.89165956058502
  C   -0.31777456319816      1.40237615831508     -1.75155503750249
  C   -0.18070435127344      0.00246019900058     -1.12984792672799
  C   1.07779370413121      2.03526482877085     -1.87180711219538
  C   0.93712047818592      3.05345253661459      0.43612305283496
  C   -0.39786431497806      0.90401411784896      1.21365287076779
  C   0.48284180544935      0.07633460695963      0.25522389723393
  C   1.86815280320371      0.72981199521081      0.11442941851718
  C   1.75834715088683      2.13742188290154     -0.49586346738241
  B   -0.52696670964613      2.39119258958281      0.58685626705044
  H   -1.36818334359413      0.40648505293883      1.34366266434371
  H   0.06684314657678      0.93145413803176      2.20652858185624
  H   -1.18703202711576      3.31607517347203     -1.36117747789409
  H   -3.31411881275090      3.73266567722728     -2.76898216566179
  H   -3.68967081355272      5.82302525989636     -4.00255220884548
  H   -4.44188737812810      7.85594168414546     -2.80784368196663
  H   -4.82218838998781      7.78575667439188     -0.36237475290752
  H   -4.45058010581935      5.69323289968351      0.88641541324853
  H   -4.30137574379897      0.98089773907709      1.95235115473917
  H   -6.45420620402446      0.01575177396439      2.65035062517768
  H   -8.57126786978802      0.88107726337993      1.70260487329341
  H   -8.52786075782306      2.72181486353976      0.04968105472533
  H   -6.37905082391349      3.70110005371653     -0.65353780867814
  H   -3.12487531721438      1.73252528572297     -1.86885530854254
  H   -2.79218502801495      0.90638497142920     -0.35400284749290
  H   1.69333194366541      1.42933664767418     -2.54418835612979
  H   0.99507833027034      3.02960417370811     -2.32053804679529
  H   -0.75237766952860      1.30411246692285     -2.75380172006969
  H   -1.15749256661821     -0.48267748064411     -1.05157683592396
  H   0.42255071189052     -0.62164241153507     -1.79656244288139
  H   0.61372412779594     -0.94359121102079      0.63325379983088
  H   2.76855858202214      2.53668879743456     -0.63746867012160
  H   1.44960520286896      3.14213511125387      1.40198545359638
  H   0.89129649870913      4.06327651425072      0.00837094740116
  H   2.35023790928306      0.78800505712649      1.09491789218600
  H   2.50500762020459      0.10373547114912     -0.51942465447635


52
7Ph+H2
  P   -3.63167486332522      2.81497632580392     -1.46910372621522
  C   -4.35120455913413      5.30069415454306     -2.44705869307062
  C   -4.32630394942366      6.68626905355148     -2.53148761762011
  C   -3.48991100563255      7.41798640370179     -1.69644049694911
  C   -2.68184911866750      6.75927717155844     -0.77692900315358
  C   -2.70958771377629      5.37400379058731     -0.68373415102313
  C   -3.54499237620840      4.63265094633537     -1.52049782531996
  C   -4.84571592882248      2.28894061378604      1.02677178173768
  C   -5.83244132198817      1.73720307710744      1.83056443644996
  C   -6.83823719691227      0.95709842981740      1.26909247376461
  C   -6.86434855964994      0.74180889128887     -0.10352767559488
  C   -5.89217537814632      1.31558890794340     -0.91308662875290
  C   -4.87200529862592      2.08492395676632     -0.35120839887591
  C   -2.19278554937822      1.88781442037528     -2.16687395877281
  C   -0.98332982433509      2.23491172267292     -1.32443644133696
  C   0.23749226118128      1.29734761827679     -1.35369035617379
  C   -0.09775686289052     -0.09835045484536     -0.80235979844606
  C   1.31199589963444      1.94394392708314     -0.45575298585762
  C   -0.40106066855925      2.97114881759921      1.14468243183070
  C   -1.87791697463198      0.79880874800540      0.73770151202259
  C   -0.57458593331096     -0.02416918357749      0.65858157804453
  C   0.51274610209021      0.63556495973644      1.52034711907078
  C   0.84308372203242      2.04717065218907      1.00937106975971
  B   -1.50281665372441      2.27795060067915      0.20096724101820
  H   -4.46629820095590      2.70065781745580     -2.61890287219390
  H   -2.63175196249299      2.95668799372836      0.02101340878325
  H   -2.65687878699524      0.28697624788570      0.16250653163766
  H   -2.23611333686527      0.81730449303098      1.77276619232612
  H   -0.64219946708477      3.22834811623847     -1.63908275164443
  H   -5.00224252487520      4.73660294375501     -3.10110006427094
  H   -4.95877180272077      7.19219962493311     -3.24845417847383
  H   -3.46812010931741      8.49760160284934     -1.76255027691382
  H   -2.02631156213444      7.32361327522190     -0.12759822957793
  H   -2.08220697439360      4.86740213089285      0.03316863781668
  H   -4.04424571067250      2.86437966058707      1.46624677870688
  H   -5.80900627410382      1.90594768088652      2.89860553159120
  H   -7.59860424190027      0.51726872213351      1.90051231195465
  H   -7.64317458587538      0.13507409003488     -0.54541217868409
  H   -5.92662552564772      1.16315327838318     -1.98393158696089
  H   -2.14956114240479      2.16107413495275     -3.22525758095506
  H   -2.47117985778937      0.83329735442327     -2.11208874583599
  H   2.22936207976255      1.34890901812229     -0.49852131401618
  H   1.55981269604122      2.93813879654995     -0.83866071224696
  H   0.63685698377847      1.19355877985726     -2.36976413101330
  H   -0.86337314132930     -0.58167497569047     -1.41674904639113
  H   0.79315356118469     -0.73025540471647     -0.87032591548107
  H   -0.74320122994746     -1.04318378717573      1.02266509598473
  H   1.66851326359846      2.45138806852317      1.60440259488383
  H   -0.68202311779830      3.03290774351635      2.20166784731654
  H   -0.12214530934348      3.98333080087852      0.82844718100294
  H   0.17701663110474      0.68716432502561      2.56009151135554
  H   1.41820711598315      0.01975725693109      1.50806939916340


52
7Ph+H2_CPCM
  P   -3.98217604685661      2.48508451305184     -1.21619495399065
  C   -3.15117473989108      5.06041667888166     -1.77655335297478
  C   -3.01373731651541      6.41350629580047     -1.49575693875330
  C   -3.58987045535858      6.94879538556093     -0.34822373312129
  C   -4.30996243960545      6.13390925853135      0.52119449964653
  C   -4.45056031363823      4.78068242695193      0.24895329908330
  C   -3.86465351833571      4.24296902288927     -0.89877351541635
  C   -5.88795424486173      1.07855500985746      0.24322203497347
  C   -7.18974136496190      0.68118160240036      0.52652619976607
  C   -8.24167896837147      1.12128292464428     -0.26869789795444
  C   -7.99834222340462      1.96320165313981     -1.35167344072194
  C   -6.70330326003033      2.36896752656873     -1.63790917921932
  C   -5.64412666189865      1.92388330783071     -0.84030820515794
  C   -2.71469741287799      1.51406310545088     -0.41189260269261
  C   -1.30551804484301      2.02209295030112     -0.79512806473280
  C   -0.38879372360133      0.83546609585267     -1.16171117648119
  C   -0.11441465413064     -0.05342883161409      0.06221121105546
  C   0.94644490280543      1.37053941937131     -1.69961861275995
  C   0.86284950817884      3.40617437696713     -0.21294852387437
  C   -0.26665513564114      1.89349440961246      1.65169023186940
  C   0.61821930889244      0.73126188603283      1.16257584250802
  C   1.94108519684419      1.27287551130751      0.59563952026411
  C   1.69427572146778      2.17610177555566     -0.62438254757525
  B   -0.57649881799864      2.90642456305976      0.39646206071985
  H   -3.79889434267641      2.34878570752813     -2.59427418275248
  H   -1.29713972171223      3.85593043434750      0.74121790246285
  H   -1.17865667297939      1.47719107537123      2.10481942902719
  H   0.25221460092907      2.41955181511206      2.46504617563346
  H   -1.39238014246680      2.63553760086487     -1.70332304372422
  H   -2.70198705502490      4.64394779291247     -2.66779770008471
  H   -2.45888338876169      7.04825041418327     -2.17291907696212
  H   -3.48152019551497      8.00322524333387     -0.13237229760864
  H   -4.76110277335774      6.55228517131239      1.41050299726973
  H   -5.01016617472353      4.14859606455873      0.92524355908564
  H   -5.07436765367667      0.73248886415027      0.86441445600502
  H   -7.37896863307468      0.02767885039551      1.36705185484359
  H   -9.25313683412326      0.80856522597801     -0.04667663339570
  H   -8.81725842961370      2.30338761933078     -1.97063118739286
  H   -6.51557969672099      3.02840045702168     -2.47564392574930
  H   -2.90900783366903      0.48614253896520     -0.73934733114278
  H   -2.89195576155878      1.55177561450619      0.66406602965060
  H   1.56575038784343      0.53067225469024     -2.03397983246128
  H   0.76461190615845      2.00202227359887     -2.57559362180680
  H   -0.86286060758116      0.22170694735407     -1.94071004290725
  H   -1.05203093872745     -0.45746922543565      0.45701708174162
  H   0.48844480497362     -0.91363459468011     -0.24927766193672
  H   0.85099084024039      0.03791441138937      1.98118336542544
  H   2.66704470204729      2.47540364329577     -1.03571216974327
  H   1.43471340451411      3.99186467166766      0.52054310367984
  H   0.73588192482950      4.05766545315790     -1.09012962066050
  H   2.46900968473300      1.83863566142663      1.37027191046904
  H   2.59172501892854      0.43717048585683      0.31196363297462


54
7tBu_closed
  P   -3.28660772878460      2.67610197600193     -0.45181114103398
  C   -4.88900885386393      4.53363932030188     -1.96315827857639
  C   -4.13795893460739      5.18654876027319      0.37122001732376
  C   -2.54065082001356      5.16156966998498     -1.52014315366020
  C   -4.75358120893730      0.30790939332635     -0.03172056271488
  C   -4.52646669623350      1.90789543251711      1.88838394801563
  C   -6.16059460745461      2.32275966148158      0.03240563488589
  C   1.16021367427041      2.51227797362730      0.16407196668467
  C   1.25902479067854      1.11485353484682      0.79262175622022
  C   0.11460607444609      0.21972344569125      0.30161958508570
  C   -1.23916515440752      0.82755191492162      0.71207832829867
  C   -0.14307879730848      3.23086409496934      0.63926075178813
  C   1.23182680489217      2.34571146896654     -1.37137849051883
  C   0.15882956720690      0.08331158552677     -1.23038596499525
  C   0.08907060063484      1.45538816711344     -1.91517230209207
  C   -1.19133255581655      2.22860729719845     -1.58238805916810
  C   -2.63358860096398      1.80547597749060     -1.95443036720555
  C   -4.76328592581203      1.79077407081224      0.37299441526990
  C   -3.76363103123007      4.44454384033392     -0.92279028316430
  B   -1.31474963759066      2.30932782296925      0.04777183785872
  H   -5.85670884605852      4.23808921825499     -1.57493110847859
  H   -4.97418842200848      5.56929822584446     -2.30178705974685
  H   -4.66899775928795      3.92213125403194     -2.83887313449970
  H   -4.33655758270219      6.23506480019299      0.13840295838470
  H   -5.02647324324287      4.78426221169748      0.85150516854960
  H   -3.31792146525824      5.15334963007196      1.08937527325312
  H   -2.27398951055119      4.76324186824847     -2.49688474330445
  H   -2.79937376464844      6.21455511265390     -1.65388296322548
  H   -1.67111941033998      5.10524041855962     -0.87182070894833
  H   -6.38269132017447      2.23064929027774     -1.02957239991416
  H   -6.89549435977012      1.72047316979175      0.57269953674635
  H   -6.31142523592108      3.35607201090700      0.33162663828991
  H   -5.31567175724210      1.37358100588250      2.42302737662809
  H   -3.56837044377502      1.47840339074178      2.17385700015005
  H   -4.54245636775662      2.94552369815362      2.22092844689343
  H   -3.82218033115243     -0.19119142627859      0.21624945726244
  H   -5.55550852423455     -0.20235907254777      0.50691900457058
  H   -4.93921815385716      0.18336706972762     -1.09828732380882
  H   2.22264741628935      0.66402248078622      0.53389312509154
  H   1.22401433109640      1.19069149168508      1.88313746687461
  H   -2.01724135711435      0.13076704794874      0.39948015934337
  H   -1.30253821315366      0.88253180682456      1.80428281130089
  H   -0.13567774130969      4.25450188167414      0.25319395325725
  H   -0.12017992813837      3.30584781838680      1.73153765520929
  H   2.02749237243759      3.10123501094951      0.47857812890181
  H   0.22917751801929     -0.77550855709187      0.74397194552899
  H   1.08201985648365     -0.42061820151754     -1.53213056502823
  H   -0.66643093600762     -0.55248875165736     -1.56651014669082
  H   0.21758963032872      1.32568302431303     -2.99655255273854
  H   1.19577198813355      3.32433773511528     -1.85841182454420
  H   2.19767965553680      1.90007379224217     -1.62824072153893
  H   -2.80049803999043      0.73614199480827     -1.84595050163906
  H   -3.02233572485335      2.12000627361365     -2.92386435559774
  H   -1.04413312188084      3.22540543515292     -1.99246744773379
  

54
7tBu_open
  P   -2.99312466388416      4.53609665812884     -0.05947270284483
  C   -5.36213732854824      4.20138705858321     -1.75634055352035
  C   -4.89269332662219      6.46279846497445     -0.76917575080526
  C   -3.45804308490995      5.58250633147688     -2.58114003077192
  C   -5.04606033725053      4.40928175241965      1.88579243893171
  C   -4.46003540144069      2.19297544721370      0.88842544100948
  C   -2.87269380691989      3.35446756527485      2.42279306011444
  C   1.16343977722677      0.42576384832020      0.25115343695238
  C   0.72856743757453     -0.67256980151670     -0.73261356830925
  C   -0.51044268681774     -0.23923966727772     -1.53249103681922
  C   -1.72862278561999     -0.01126037031776     -0.56295515093610
  C   0.02266293815813      0.68185918608634      1.30369000597711
  C   1.45103533353956      1.72234941429309     -0.52233738879515
  C   -0.20968746885637      1.06569929926566     -2.28770991916716
  C   0.21425398709181      2.17628447645654     -1.31363808854050
  C   -0.96014468054703      2.54855493792487     -0.31494629700273
  C   -2.14359727375917      3.19944081891050     -1.04394121370036
  C   -3.90951065477349      3.56064002270615      1.30195611146960
  C   -4.26231977240112      5.17849244755726     -1.33195584393811
  B   -1.11174551911358      1.12333998017049      0.32124871890721
  H   -2.48498851908871      4.30781190042849      2.78197924769246
  H   -3.34167149917316      2.83582360429340      3.26371389802548
  H   -2.02531145231824      2.75457338408724      2.09748250990009
  H   -5.88967123883695      4.49467350157727      1.20378614844561
  H   -5.41258965702644      3.93909973441863      2.80237624095971
  H   -4.70806012366735      5.41428065424232      2.14152604726477
  H   -4.94362938648212      1.71941073860029      1.74815061202871
  H   -5.19841890306043      2.26297866371914      0.09330488862720
  H   -3.67269852685822      1.52173276582399      0.55210226382729
  H   -5.52662719957039      6.92334594701227     -1.53196984990427
  H   -5.51078482202374      6.27830196313966      0.10511900167535
  H   -4.12348886727828      7.18382578604769     -0.49016192243585
  H   -3.12792771348190      4.71826570890945     -3.15493951141945
  H   -4.09089352628076      6.18777388454435     -3.23492413841890
  H   -2.58085273025545      6.17873335934582     -2.32207743541208
  H   -6.04559399742527      3.97362761136517     -0.94041280783186
  H   -5.95490820291853      4.64143566511813     -2.56395416495159
  H   -4.94928787964800      3.26284201587127     -2.12691272550575
  H   1.54836519057192     -0.88845499866255     -1.42346567415075
  H   0.51722794721647     -1.59695754912465     -0.18951002024021
  H   -2.60243204371306      0.25675950473896     -1.15786027670544
  H   -1.94522592417954     -0.94076612335210     -0.03392760616154
  H   0.35337325825279      1.44681070188728      2.00842050993479
  H   -0.16799809636895     -0.24094284034661      1.85426458794282
  H   2.06681908453854      0.10642615480924      0.77633020680815
  H   -0.77128936065688     -1.02275029322836     -2.24817588972668
  H   0.59207278531896      0.89464023022237     -3.01127514860814
  H   -1.08708620529581      1.37636186526524     -2.85846289754891
  H   0.45510092154037      3.08232374478418     -1.87753495810773
  H   1.75537742903563      2.51000713794953      0.17067057626853
  H   2.28535467181420      1.56122402492517     -1.21061764439479
  H   -2.85261449082648      2.45406205873257     -1.40607775036249
  H   -1.76584651895690      3.71910416954313     -1.92541536609464
  H   -0.53116715442393      3.27218437286139      0.38244730576916 
  
  
54
7tBu_open_CPCM
  P   -2.99866104891056      4.53419095122780     -0.06323675859526
  C   -5.36374323305289      4.18909902719917     -1.74786376302057
  C   -4.89970583238205      6.46003668715146     -0.78054120420530
  C   -3.46611715958979      5.56866724196789     -2.59061456459542
  C   -5.04534273275221      4.41456729142173      1.89058955471206
  C   -4.44674763773081      2.19766905671612      0.90094857011581
  C   -2.86515668041819      3.37311964964851      2.43149328956701
  C   1.15528886704689      0.41331268043359      0.25163196514956
  C   0.72225663416516     -0.67498744990451     -0.74407758335874
  C   -0.51028624413302     -0.23004659543589     -1.54756484918646
  C   -1.73432373187539     -0.00625603362640     -0.58312449017025
  C   0.00901998293055      0.66420911424474      1.30075041949975
  C   1.45181251067299      1.71581486521606     -0.50839771496783
  C   -0.20097927705927      1.08041181933185     -2.28955810952859
  C   0.22147277015722      2.18074889823354     -1.30329768273615
  C   -0.95775423265679      2.54777928334613     -0.30761531595432
  C   -2.13441688684444      3.20615642830874     -1.04093663509131
  C   -3.90361952301662      3.57001384067260      1.31015473560860
  C   -4.26556208815306      5.17392916672258     -1.33507716829393
  B   -1.11753875359050      1.11713136954238      0.31454406294562
  H   -2.49428937328299      4.33058848420119      2.79893819443574
  H   -3.33172450873049      2.84407078277377      3.26704919817504
  H   -2.00852512099343      2.78715771919098      2.10484395592974
  H   -5.88808219691904      4.49363253068984      1.20699555577283
  H   -5.40716098043470      3.94142766214666      2.80750626344280
  H   -4.71273630874035      5.42197950161729      2.14502203145404
  H   -4.91902996119490      1.72416462146565      1.76675002182686
  H   -5.19110492132130      2.26411188146725      0.11123512604213
  H   -3.65635910401132      1.53339551989193      0.55768051280009
  H   -5.54310861978076      6.90407233198189     -1.54509292775524
  H   -5.50813773016478      6.27989447037415      0.10158061963041
  H   -4.13374081314522      7.19190592818956     -0.51940452761946
  H   -3.13171959694460      4.69917285887560     -3.15366431519194
  H   -4.10796188990851      6.16144309301004     -3.24700553778601
  H   -2.59200311960649      6.17431143635749     -2.34195023312752
  H   -6.04607921740890      3.96992453881608     -0.92871966929029
  H   -5.95472089124788      4.62343082031377     -2.55979878048934
  H   -4.94730799872152      3.24822717434360     -2.10795017757427
  H   1.54541426427224     -0.88525888290426     -1.43252384784137
  H   0.50342492056624     -1.60282087731103     -0.20959011329035
  H   -2.60234678844495      0.27429902392957     -1.18088334638821
  H   -1.95592655502008     -0.94024515622967     -0.06359820031469
  H   0.33841866927785      1.42429494903406      2.01179206881308
  H   -0.18705340907356     -0.26381177315119      1.84109718413938
  H   2.05457159255225      0.08630534421885      0.77920580345927
  H   -0.76969070341579     -1.00631331167081     -2.27161615786288
  H   0.60605152771641      0.91266152088364     -3.00785403500633
  H   -1.07476750140191      1.39912071035242     -2.86148865183095
  H   0.46752444891109      3.09105663525940     -1.85779975361959
  H   1.75319935753557      2.49606243952360      0.19452548479427
  H   2.28845403667429      1.55643670920991     -1.19405453579058
  H   -2.84299365527407      2.46525868725921     -1.41175568834424
  H   -1.75014334815563      3.73000258825895     -1.91698709360203
  H   -0.52851227636990      3.26190966541243      0.39964873951532
  
  
71
7tBu+BH3THF
  P   8.58972698624914      3.42603570621405      7.76392583490036
  O   11.02634617181353      6.46202083450174      8.51558710481768
  C   9.99359981101530      1.44553258998597      6.22194143186420
  C   7.77116063980626      2.19657474054860      5.34583184122759
  C   9.72213378155509      3.73428957767182      5.27072648052436
  C   7.82055339281280      0.87105502624374      8.80814646471715
  C   7.37917677374622      2.89498422349273     10.19680296482003
  C   5.98585289646051      2.47284060060959      8.19191437778048
  C   7.40927354541238      2.34590192524182      8.75927338642488
  C   10.20484157372993      3.41500441860315      8.63478405510511
  C   9.03100866298531      2.63699890551956      6.10270660504224
  C   11.94405524464995      6.94983641641968      7.50830135278990
  C   10.02512852526250      7.50020715439440      8.75398379230412
  C   10.40569085756382      4.28482582776213      9.89829426141872
  C   10.92944887087628      3.41084903375844     11.07324161724954
  C   10.98808640536403      4.23184238877271     12.36874302228722
  C   12.33223490072282      2.85387257908751     10.77476693039277
  C   11.54942515789071      6.34194682860344     11.12798224586485
  C   12.00110957523103      5.38138588520441     12.24657893943905
  C   12.96516273885438      4.88735940883029      9.42809647753818
  C   13.35472108192388      3.98863675689558     10.62318653616664
  C   13.38923703466298      4.81080853737078     11.92029217068513
  C   9.96154049667280      8.30702919017725      7.45290637827174
  C   11.02830423201769      7.67083374001100      6.53950805752061
  B   7.80465710178525      5.16212123949093      7.46216176696667
  B   11.50248520583596      5.47558055748790      9.76717774310218
  H   5.88947806316054      2.05437533625993      7.19418126619573
  H   5.30242847419116      1.92841814625774      8.84790188246197
  H   5.66869872410941      3.51244957336052      8.15469421548450
  H   10.61376091440729      4.12270928984707      5.76280045789290
  H   10.03144172697267      3.30476552315318      4.31522213438755
  H   9.05192105657656      4.56799425412533      5.07904304888274
  H   8.04872167293923      1.93094943537687      4.32306655604567
  H   7.30970067140677      1.31871762457743      5.79429865531390
  H   7.03123208144776      2.99348310090710      5.29702251592395
  H   9.57946368305273      0.62438619951661      6.80121115329137
  H   10.20422532165027      1.06689689102561      5.21884555919205
  H   10.94521699096426      1.72778452277985      6.66851020278464
  H   6.61559958556744      2.34896711993436     10.75546536796370
  H   8.32667100251272      2.76037964300578     10.71011091091271
  H   7.11989009132838      3.95148250889123     10.21764179210339
  H   8.83982032953915      0.73750407919670      9.17068232462927
  H   7.15765829120696      0.34153205539332      9.49663719367728
  H   7.73357752939218      0.38754094791931      7.83710888513708
  H   7.41590944546751      5.57512334364806      8.52923874518596
  H   6.89957923221796      4.99033536013336      6.68097999908068
  H   8.67628501989134      5.84275717500758      6.99097715737554
  H   10.92624396469641      3.69269808812532      7.86541351624979
  H   10.41610119360688      2.36741201098235      8.85638868237769
  H   12.66934308573762      7.61638327187221      7.98112356755968
  H   12.45937536409946      6.08927381774333      7.09713900010877
  H   9.10379144921706      6.98415310583642      8.99436981163007
  H   10.36087601269969      8.09748808057296      9.59807100573610
  H   9.44590955951039      4.70421909376586     10.20722250317019
  H   10.25288435001253      2.56204705029466     11.22696144278195
  H   11.26916380974296      3.57821147742373     13.20022975423483
  H   9.99730975680855      4.63413531358581     12.59873335821719
  H   12.32109669501542      2.24220809343465      9.86888990816548
  H   12.63346277237758      2.19074730680593     11.59129955050865
  H   10.57719532886387      6.76212855760713     11.40747979588476
  H   12.25239101409538      7.18261283862071     11.06797303992700
  H   12.05199541505964      5.90876437132261     13.20421057392401
  H   13.72251919064887      5.67162267353032      9.31769413414549
  H   13.00583981177093      4.28682580530244      8.51069416351114
  H   14.34412063046707      3.55130647267001     10.45673205624290
  H   14.11061718515876      5.62747209037704     11.82314219296873
  H   13.73358819230168      4.17939939073334     12.74557966488893
  H   8.97378716990118      8.24456090296507      7.00408933265083
  H   10.18614066206294      9.35480812164377      7.64768295451234
  H   11.56540575389234      8.40498490414956      5.94142569181849
  H   10.56471948354804      6.94898725201775      5.86986398973937
  
  
57
7tBu+CO2
  P   -3.53536738011038      3.26254718534133     -0.01773312615097
  O   -3.13050302907040      4.35645531879732      2.33671037491650
  O   -1.30919975070199      3.30737759594505      1.57392829828895
  C   -4.45494700457196      5.94582540267969      0.06375161280820
  C   -2.62735550935132      5.37728001023736     -1.52903372888095
  C   -4.96361269179873      4.61084810858394     -2.00576682593522
  C   -4.47751703190481      1.28816037442166      1.63274490949759
  C   -6.03365792964391      3.21971732233542      1.31055440859646
  C   -5.68656580396925      1.55660371480126     -0.54493777595837
  C   1.81339283789492      1.85231729151495     -0.32383874668204
  C   1.69872037977939      0.41508121453187      0.20891958406211
  C   0.23684518191743     -0.06010862427338      0.20564144542744
  C   -0.61390776326784      0.82370332229343      1.14002874747842
  C   1.03340755542896      2.81554450449923      0.59288063215284
  C   1.24476301018147      1.90305919438470     -1.75176436298421
  C   -0.31624605424955      0.02016234541377     -1.22622874858154
  C   -0.22571789166452      1.45391031679058     -1.77571010979300
  C   -1.06292584062739      2.44709003643672     -0.93608208135814
  C   -2.56686714856284      2.18658050972073     -1.10864471335669
  C   -5.01384376321550      2.31030235557778      0.61400930546242
  C   -3.93300358609766      4.86547234617597     -0.89610739251591
  C   -2.51027046647466      3.70530547771665      1.51443980606252
  B   -0.50834128968345      2.34475024855811      0.59510446596745
  H   -5.94622343302684      4.37356410648646     -1.60335537800758
  H   -5.06207991151048      5.52166150503117     -2.59890272235357
  H   -4.66055037688691      3.81092794154829     -2.68142993244955
  H   -5.00757931427208      0.86111097968340     -1.03516236215358
  H   -6.51364728751411      0.97406403059479     -0.13545882875552
  H   -6.09621481123730      2.22556997095078     -1.29774527819021
  H   -3.74361726171079      6.16077086831960      0.85555172590727
  H   -4.61438057782177      6.85507767759022     -0.51937585692920
  H   -5.39920296518136      5.67711312977777      0.52627470881232
  H   -2.83508998100510      6.34619656735196     -1.98613516660334
  H   -1.84131702835610      5.51879052948563     -0.78853537514584
  H   -2.25323315732125      4.71422644405894     -2.30568238881025
  H   -6.79597077867640      2.58679859927971      1.76890252169723
  H   -5.56772431117196      3.81739202785635      2.09049387831664
  H   -6.53883301555815      3.87926705097545      0.60754818979508
  H   -4.04565256325196      1.77475846556152      2.50466006206788
  H   -5.31357752454150      0.67238681459576      1.96844800148025
  H   -3.72885562409862      0.62530837823310      1.20381446767727
  H   2.30454398050963     -0.25756046172664     -0.40744672723150
  H   2.09991165030787      0.36565304920125      1.22475350937001
  H   1.15014620689920      3.84392326885844      0.22836832920651
  H   1.46393739526018      2.79165982705165      1.59970501501504
  H   2.87196234899687      2.12919706677533     -0.36311317280987
  H   0.20713013548576     -1.10487340875661      0.53260076247475
  H   0.24930177098814     -0.64695891565352     -1.88383054652002
  H   -1.34935344881855     -0.34071073259420     -1.24472236202675
  H   -0.58087682800711      1.45714492715523     -2.81496659638433
  H   1.32749481887018      2.91861780009290     -2.15006421166619
  H   1.83091646695198      1.25366568571140     -2.40945254224141
  H   -2.80751756364225      1.16587524650602     -0.81430142615956
  H   -2.91676853613953      2.30619483769080     -2.13955577567073
  H   -0.84801181499962      3.44418849653446     -1.32651447831439
  H   -0.23883722684568      0.74570835253464      2.16581474330010
  H   -1.63690052091000      0.42809450335333      1.16585429957922
  
  
57
7tBu+CO2_CPCM
  P   -3.54939776969232      3.26329353063494     -0.02056028307546
  O   -3.10806000801234      4.34825699415863      2.35677329617475
  O   -1.31443564470521      3.28950357844733      1.58065229764158
  C   -4.43570613237563      5.95572901267109      0.06006038896565
  C   -2.63244501934971      5.36373766725898     -1.55501612772475
  C   -4.98027199479610      4.61080844613928     -1.99504325623580
  C   -4.49789916280013      1.27573301268244      1.62289093866062
  C   -6.04427474741878      3.22091840280074      1.31240094957699
  C   -5.70109957713449      1.56957744632960     -0.55321101851764
  C   1.82013740806766      1.85943180149316     -0.32093860571373
  C   1.71343085351472      0.41910927249653      0.20616228474988
  C   0.25351604846921     -0.06247084255003      0.20496522096975
  C   -0.59754176773501      0.81422837665178      1.14611312437834
  C   1.03824604814755      2.81635161642805      0.60287243816864
  C   1.24692146301460      1.91259795369024     -1.74737706044352
  C   -0.30599280859269      0.02111130229110     -1.22466348999326
  C   -0.22175645547926      1.45723867166638     -1.76913174973709
  C   -1.06020072847302      2.44350832774746     -0.92337268219434
  C   -2.56385535299359      2.18417361122411     -1.09300129018354
  C   -5.02626692695940      2.31107812352783      0.61374562727832
  C   -3.93283701513620      4.86770492614179     -0.90020984886860
  C   -2.52158552930760      3.69343532626108      1.50743583192252
  B   -0.50577643430160      2.33743124565242      0.60041629753255
  H   -5.96125054281091      4.39380715602066     -1.57892530750426
  H   -5.06587882884484      5.51939746455821     -2.59312256725673
  H   -4.69328906522088      3.79944429563992     -2.66340006403836
  H   -5.02150373543829      0.88083252377380     -1.05174611174718
  H   -6.52293601357672      0.98335210665101     -0.13891340588040
  H   -6.11594947809283      2.24768817855646     -1.29398504258817
  H   -3.69012327510232      6.20487094536067      0.80999704772980
  H   -4.63501417829909      6.84702894574407     -0.53765685740065
  H   -5.35497711184074      5.67963955550377      0.56682538380670
  H   -2.84614197041843      6.32958384322906     -2.01532294477816
  H   -1.83496616978855      5.50774816755032     -0.82694684507549
  H   -2.27998466587840      4.69186792927393     -2.33436941141230
  H   -6.81484885596400      2.58367248584068      1.74974685416172
  H   -5.58540534079631      3.80101743315655      2.10951895015713
  H   -6.53406792163784      3.89711167058727      0.61547602945593
  H   -4.04868696778819      1.74700911911278      2.49509859095837
  H   -5.34574328715764      0.67869792755875      1.96166278407492
  H   -3.77189597360521      0.59809795662252      1.17830566956012
  H   2.31983294311195     -0.24632985169736     -0.41749937416155
  H   2.11944062909470      0.36613930869924      1.22087134034838
  H   1.15022628562583      3.84650857870037      0.23989968772029
  H   1.47581357210975      2.78690371009641      1.60868957537587
  H   2.87846045482765      2.14014626279987     -0.36217417204172
  H   0.23067989634650     -1.10951752317942      0.52724153771705
  H   0.26023797896567     -0.64311741904027     -1.88520105634382
  H   -1.33904559057158     -0.33678888707093     -1.23769788661043
  H   -0.58022109910320      1.46307701707483     -2.80618581198969
  H   1.32316292227798      2.93014396485686     -2.14200785237845
  H   1.83649221115503      1.26714500657584     -2.40627205273206
  H   -2.81308565606172      1.16443124377192     -0.80406412569070
  H   -2.91046472753549      2.31356985852543     -2.12227966526494
  H   -0.84830672242576      3.44214277615684     -1.31053946807521
  H   -0.21254359232221      0.73359404611633      2.17017494142532
  H   -1.62025692718410      0.42138660162813      1.17274341194688
  
  
56
7tBu+H2
  P   -3.66230716828755      2.79239804046158     -1.46979289586319
  C   -4.80603784129940      5.33620023102108     -1.67408264928564
  C   -2.68466479339902      5.26714439880825     -0.36846149554137
  C   -2.65021294515512      4.91767379630721     -2.85763733835072
  C   -4.93042980679649      2.20485990202673      1.04879600228692
  C   -6.41023960150144      2.58177059528411     -0.92973824618220
  C   -5.04109747202437      0.51407802681420     -0.82070240358971
  C   0.94261988862135      2.11934970907277      1.04868371377473
  C   0.73123676140692      0.69389098473737      1.58128972385307
  C   -0.35912409302339     -0.03260765088015      0.78140622251133
  C   -1.70066794557359      0.71177176869605      0.92369742323944
  C   -0.34775533974112      2.96171501913532      1.23871846742804
  C   1.34622182865160      2.02817213857503     -0.43654496197779
  C   0.03686113484453     -0.08982308977619     -0.70388224134950
  C   0.26491431203022      1.31813407730335     -1.27644882434902
  C   -0.99751346855916      2.19288040029720     -1.18971620414008
  C   -2.19734501296363      1.81031453028083     -2.03213335555905
  C   -5.06244245835308      2.00879557764064     -0.45984302310865
  C   -3.43115752199772      4.66187808888121     -1.55550340601601
  B   -1.48170054192571      2.22154729492593      0.35374202224351
  H   -4.14166877768272      0.02022135330006     -0.46637684762719
  H   -5.89791211065668      0.03204325236488     -0.34604580825000
  H   -5.12990067110187      0.35614481088966     -1.89708120140422
  H   -2.62708742746002      6.34840671760174     -0.51563510949769
  H   -3.20142138392558      5.07908654748898      0.57068489497420
  H   -1.67801879780128      4.87673398993219     -0.27163409033608
  H   -5.36006392605175      5.28852048249686     -0.73909786932020
  H   -4.65025259046583      6.39100961483175     -1.90813229695029
  H   -5.41652845631585      4.90637057185287     -2.46715056557033
  H   -3.17151067965829      4.51975094589673     -3.72922093747884
  H   -2.55228113686291      5.99619646152993     -2.99431393463682
  H   -1.64973920743662      4.49299475096980     -2.82553077630354
  H   -4.91237010659343      3.26216626281175      1.31384291079224
  H   -5.79849470971955      1.75404653916902      1.53528567489969
  H   -4.03210149557413      1.74366077423335      1.44373372143464
  H   -7.20583582143385      1.97216721627076     -0.49750170252414
  H   -6.56634261579524      3.60356761086076     -0.59651394832418
  H   -6.52003444609864      2.54792848840393     -2.01344283295195
  H   1.67122607592385      0.13511325180985      1.51948016042136
  H   0.44948102720444      0.72987462909390      2.63754371457890
  H   -0.14233030411236      3.98983509452399      0.91779042485600
  H   -0.58182269170793      3.01196601756390      2.30811309521215
  H   1.77151939040424      2.57867313888186      1.59804442877772
  H   -0.44722140280111     -1.05802067375153      1.15733435143579
  H   0.95436809218541     -0.67467324441436     -0.82223656209564
  H   -0.73753471792348     -0.61539519527711     -1.27201025103014
  H   0.61960998276799      1.22854830374868     -2.31126597976105
  H   1.52346350801486      3.03047586355155     -0.83794968874404
  H   2.29037451764690      1.48092212479159     -0.52014007367167
  H   -2.47374496136523      0.76213603342402     -1.91080192643702
  H   -2.11400981174008      1.99398681393376     -3.10762174965586
  H   -0.69191995750472      3.19949656129444     -1.49709210912955
  H   -2.00082080776987      0.71684745987359      1.97839533998260
  H   -2.46406532635216      0.12883139101379      0.40003587293501
  H   -2.62580878591866      2.82984125998584      0.24231544984952
  H   -4.39424364897117      2.71892396823423     -2.68734494657338
  
  
 56
7tBu+H2_CPCM
  P   -3.87026201241800      2.83820092008658     -1.64541162807422
  C   -4.88907384712581      5.37444943365062     -2.06203733781636
  C   -3.02260631108517      5.23333174245794     -0.38269407076104
  C   -2.55897205693801      4.88771121503436     -2.83957611419336
  C   -5.35372545179012      3.03705590572863      0.77799837895499
  C   -6.54956794228040      2.32671407959257     -1.31627933008704
  C   -4.95534739032998      0.75922495444755     -0.18704205588472
  C   1.18733603420151      1.89944608901154      1.04502374626897
  C   1.14623364715784      0.37966952657626      1.27380243060165
  C   -0.03475159332816     -0.26141487366057      0.52744041013534
  C   -1.36897984525325      0.29765315716242      1.05446943488467
  C   -0.09089036660030      2.55297048179492      1.60477817378022
  C   1.30552401147828      2.16819565227034     -0.46414848925306
  C   0.09254614512165      0.04123729900954     -0.97401163326796
  C   0.12095061627505      1.55706675595106     -1.22952052941820
  C   -1.18152831077477      2.24879092520846     -0.76592405156575
  C   -2.33215314673765      1.86658506750331     -1.70148694415678
  C   -5.23487135782011      2.23084137755549     -0.52020010121166
  C   -3.57319305463361      4.66773838248492     -1.70035768700524
  B   -1.39857530855270      1.92607567059023      0.83419388603123
  H   -4.06356181221959      0.65533334032281      0.42495894626434
  H   -5.80954540567826      0.37339772841287      0.37181667129766
  H   -4.84059278996909      0.15057436945695     -1.08484809209142
  H   -2.74906957483873      6.27572590114798     -0.55613968614403
  H   -3.76788906660267      5.20982066064396      0.40718279888167
  H   -2.14324721923895      4.69826760055390     -0.03827501966111
  H   -5.63184466285848      5.29236682052984     -1.27106432601583
  H   -4.67367212763269      6.43476610412667     -2.20478740608426
  H   -5.31702032883491      4.98940942835610     -2.98795161017119
  H   -2.91769605493537      4.47730655518193     -3.78430630791433
  H   -2.42535338830392      5.96287082519487     -2.96838069970731
  H   -1.58872303618813      4.45131709549367     -2.61268942433826
  H   -5.66963654253859      4.06201336034988      0.59467612740797
  H   -6.11657177474378      2.56138807680086      1.39693044248454
  H   -4.41685531421606      3.04162569330062      1.33005356895187
  H   -7.35702361020398      1.95993413291451     -0.68058962893178
  H   -6.78794147895755      3.34874122146254     -1.60447534613613
  H   -6.51890236094340      1.71128996498199     -2.21541426631920
  H   2.08596583566747     -0.06991822499106      0.93213816827140
  H   1.06210983694500      0.16881616185620      2.34498026652901
  H   -0.02095573677606      3.64298163427456      1.47353961524965
  H   -0.13065272530185      2.37938248290634      2.68936152682936
  H   2.08398191681306      2.29937817916851      1.53614797394612
  H   0.01873671953183     -1.34918209367462      0.66545696473090
  H   1.01192301262823     -0.40546762999982     -1.36854808722947
  H   -0.73645814945953     -0.42415127556714     -1.51593812330698
  H   0.27339958392767      1.72747791389942     -2.30505508361748
  H   1.34356243158715      3.24683977963365     -0.64779230701739
  H   2.24273320518981      1.74604156010566     -0.84393877162786
  H   -2.64588136742319      0.83192150695893     -1.55793048691331
  H   -2.04344280468840      1.95139727776675     -2.75649807776913
  H   -1.00060674117366      3.31902965179440     -0.90054228200138
  H   -1.46877374565554      0.04119853564123      2.11868390395161
  H   -2.18673933931301     -0.22878167174411      0.54490249105342
  H   -2.45426370666594      2.42879931963949      1.24455545797593
  H   -4.42347040319470      2.60508727944304     -2.90893101688912
  
25
BAd
  C   -0.39290823461678      3.45729087865647      0.41194559534466
  C   -0.22588951808625      2.09967917609559      1.11473868008438
  C   -1.23879365579995      1.07236111571957      0.58212537687788
  C   -2.70492104019388      1.55078220184148      0.90359022838041
  C   -1.81838666777922      4.05176022414012      0.72490587357981
  C   -0.22276466141208      3.27482307169837     -1.10559357089001
  C   -1.06190227249027      0.91318459810152     -0.93710835217718
  C   -1.23653970291932      2.25955785539180     -1.65930718447893
  C   -2.70295660540859      2.79653700843627     -1.44749559183812
  B   -2.68085972898160      2.89998432650405      0.11271424502569
  H   -2.81468477122401      3.74210331433760     -1.98089479914772
  H   -3.40822465066633      2.07415893066613     -1.86213727269522
  H   0.78954937231324      1.72838470565835      0.95087801133748
  H   -0.35144214688088      2.22065021218138      2.19338390704868
  H   -3.41075905983412      0.80238423266241      0.53906561181610
  H   -2.81812080948619      1.64186815538433      1.98530463057041
  H   -1.91266480650097      5.02310186424282      0.23636067218299
  H   -1.91452520932947      4.19029632432513      1.80320942229327
  H   0.36662013496221      4.15143530257207      0.77986687310375
  H   -1.06746011085106      0.10921570789489      1.06916529253828
  H   -0.06553034085103      0.51490686873911     -1.14813286937396
  H   -1.78357834991488      0.18838644266406     -1.32141439557494
  H   -1.06316251665306      2.12169164258127     -2.72940359124994
  H   -0.34375551156579      4.23536440106321     -1.61233500709314
  H   0.79232086417032      2.92751143844198     -1.31771178566462

  
27
PPh2Me
  P   -8.30794438598233      4.15753199405280     -3.57996672763491
  C   -7.74082517970362      8.21602964028160     -3.49031109125521
  C   -8.84900090196980      8.70073917709780     -2.80731331611314
  C   -7.59208511840513      6.84745265984857     -3.69098990191969
  C   -9.80781977816912      7.81283993680560     -2.32713789793644
  C   -8.55169957853098      5.94869397607479     -3.22250090009971
  C   -9.66068920164004      6.44824917870827     -2.53425790374573
  C   -9.61305117785878      3.92336592483205     -4.86953307255435
  C   -9.08513581481649      3.40185159636854     -2.09913192767550
  C   -8.47408298604132      3.62502031648225     -0.85900899343041
  C   -10.20031518756049      2.56422047829708     -2.14625646472620
  C   -8.97508221664035      3.04766459754685      0.29730723141951
  C   -10.69717095601465      1.97382533472715     -0.98725977733600
  C   -10.09052384354269      2.21602805315617      0.23733161552483
  H   -9.65889604905834      2.87623171532843     -5.16861803172223
  H   -6.98834237911838      8.90011033684696     -3.86001495795897
  H   -8.96406776917226      9.76399751345424     -2.64350072252407
  H   -6.72094531408945      6.46957302953764     -4.21151539171323
  H   -10.67023108913198      8.18580657960759     -1.79006930759826
  H   -9.32154051369581      4.50858297234344     -5.74105091923043
  H   -10.40629455385808      5.76461115254065     -2.15039412128972
  H   -10.59868248186253      4.25271718008290     -4.53914124369637
  H   -7.60183663166355      4.26452467703583     -0.80126996502325
  H   -10.69536887757786      2.36733488984760     -3.08650357941284
  H   -8.49366357548873      3.24142924490429      1.24687942303048
  H   -11.56353278045049      1.32783385824638     -1.04530084575681
  H   -10.47913165795664      1.76062398594447      1.13826879037868


30
PPh2Et
  P   -8.03318608129119      4.24738479535713     -3.35405847763411
  C   -10.27056646981293      2.18688338555185      0.14834978349902
  C   -10.96403454625704      2.43921659021383     -1.03023826539054
  C   -8.93156032085443      2.54659469404592      0.24909030875788
  C   -10.32411562074257      3.05479284175908     -2.09925983317085
  C   -8.29137882761312      3.14930291257512     -0.82685513812143
  C   -8.97883263553732      3.42087131186221     -2.01308731970777
  C   -8.89677353419703      2.37034404862119     -5.27803824520118
  C   -9.02431767370126      3.83802827299593     -4.87400176992292
  C   -9.46173940706027      6.45982226478615     -2.20895619438962
  C   -8.52848110490931      6.00824551371759     -3.14354301159375
  C   -9.76878271737699      7.81310961883506     -2.11163209073863
  C   -7.90195948840143      6.94898212477484     -3.96891269489478
  C   -9.15437576769559      8.73496720954812     -2.94996224032317
  C   -8.21887647521911      8.29762548225731     -3.88236865639845
  H   -10.76973344718487      1.70892742739889      0.98072270381420
  H   -12.00606301450367      2.15999151014298     -1.11645439214567
  H   -8.38342757531731      2.35010166243528      1.16105024532899
  H   -10.88471270612983      3.25465938293424     -3.00166330355022
  H   -9.30617355783408      1.70999908563290     -4.51304951401959
  H   -7.24405724773850      3.41390927787381     -0.75096490632442
  H   -9.43175037470948      2.17455743369978     -6.20865440378743
  H   -10.06913479915050      4.12704679767647     -4.74577003535940
  H   -9.95126300217757      5.75513884337227     -1.55207933425987
  H   -8.62270143025231      4.48316373873872     -5.65795627522901
  H   -10.49294741160096      8.14541275555382     -1.37910170329150
  H   -7.15311764747663      6.62133660410239     -4.68030561405094
  H   -9.39586909800967      9.78673984560560     -2.87364799479509
  H   -7.72785853786927      9.00868717661312     -4.53383843308327
  H   -7.85161342987568      2.09456141031834     -5.42570888581649


33
PPh2Pr
  P   -7.87421495488384      4.46175972966381     -3.27253718711248
  C   -10.56616101824549      2.05801739986872     -0.35817427002931
  C   -11.13304560928293      3.07197864268812     -1.12628344946039
  C   -9.20576974657638      1.79660607239705     -0.45642875746797
  C   -10.34245152415427      3.81630488838201     -1.99038286734547
  C   -8.41464989599286      2.54782991183090     -1.32045688411655
  C   -8.97252347250152      3.56137615838425     -2.10053556527640
  C   -8.42545225974892      2.34998403744185     -5.09126451771796
  C   -8.59137578091285      3.85882624011476     -4.88419490886393
  C   -6.97230737577931      1.89029127430581     -5.18789981139608
  C   -8.58778169938091      6.78417012815351     -1.91418228599421
  C   -8.57272109302233      6.15582758108763     -3.16581503792193
  C   -9.03960054914058      8.08744144050299     -1.77476994830496
  C   -9.00714616754537      6.88368760347249     -4.27544043156181
  C   -9.47308228615599      8.80131211706013     -2.88894590824996
  C   -9.45131403851722      8.19584609746739     -4.13773386027860
  H   -11.18340877621333      1.47919260137666      0.31605938164677
  H   -12.19198846740493      3.28176052229570     -1.04924836494924
  H   -8.75817879518846      1.01353092804510      0.14132102229879
  H   -10.78891604451208      4.60815975361954     -2.57737175390162
  H   -8.92775123683918      1.81767891655984     -4.28047940847024
  H   -7.35261933896749      2.34949089369861     -1.39036463467084
  H   -8.95276947935546      2.07350458498172     -6.00801969169912
  H   -9.64822125402659      4.12986734801436     -4.93246980952799
  H   -8.25116714313470      6.24049467334887     -1.04035371373199
  H   -8.07725452261469      4.39523530118184     -5.68579424026547
  H   -9.05159554625511      8.54940977821476     -0.79623018030785
  H   -9.00707549116733      6.43364395372772     -5.25779824237121
  H   -9.82226596812473      9.81953016008089     -2.78198787884231
  H   -9.78528187297138      8.74102904458658     -5.01098432945605
  H   -6.42458060682906      2.09953514729563     -4.26867220186561
  H   -6.45297964987026      2.40314666408548     -6.00044427033616
  H   -6.91398076658384      0.81776118226488     -5.37761941635159  


31
PtBu2Me
  P   9.59694769715607      3.93209001426429      3.70172972242423
  C   10.72149820975391      4.10835189151235      2.23919056842936
  C   7.90353920559997      3.74968938294496      2.85689795580163
  C   7.75675635992497      4.99125206886267      1.95955507887927
  C   6.81927887644946      3.83046238124740      3.94299335652744
  C   7.68862542425871      2.49697878196332      2.00518692420771
  C   10.17195913301867      2.25009615231083      4.38353430259038
  C   11.42509276952161      2.58664450659549      5.21236836571555
  C   10.54709771563380      1.18916359285687      3.34347140944399
  C   9.11116488898896      1.68428452693461      5.33514135275169
  H   11.75150653894681      3.99576208309022      2.57546296355763
  H   10.53788772915520      3.38627795285659      1.44293473650458
  H   10.62241029092029      5.11242082933631      1.83166638015929
  H   6.72565834975276      5.06147902432207      1.60433446416644
  H   8.40447215861358      4.94210639778900      1.08524188879224
  H   7.98504191048109      5.90954057298666      2.50406411456818
  H   5.83205511100630      3.86970536258496      3.47435823120596
  H   6.94100883213342      4.72779933204492      4.55051921554625
  H   6.83369527632166      2.97070969952517      4.60949424918791
  H   6.73195957714070      2.56945192375712      1.47905098385183
  H   7.65683052787880      1.59265158250677      2.61055851497500
  H   8.46593402640249      2.37574138523656      1.25036988606193
  H   11.82197833247629      1.67468070649076      5.66650591470028
  H   11.19522650574550      3.29370263902447      6.00942616305199
  H   12.21729636525220      3.01880193325988      4.59932992812234
  H   10.90526715700982      0.29002025403099      3.85356455118667
  H   11.34852977397512      1.52781788399907      2.68781312467899
  H   9.70408444601755      0.89898553000400      2.72182866213347
  H   9.53121677239347      0.84277325041456      5.89249416563315
  H   8.23717021254115      1.31761476188729      4.79946608043977
  H   8.78064982552956      2.43148359535978      6.05820674470480


34
PtBu2Et
  P   9.64711993794241      3.93774335126995      3.67639867759491
  C   12.20402753898229      4.35364038216009      2.44167849968075
  C   10.72119861660574      4.10352050705873      2.15975493737465
  C   7.92601803798833      3.76205182397595      2.87141391025624
  C   7.73560911461853      5.00396819081667      1.98111850531141
  C   6.86723306186773      3.84492841839700      3.98373213030682
  C   7.69134819455130      2.51028646223039      2.02176151936174
  C   10.18199305510436      2.25153827819324      4.39516463535014
  C   11.36317887941508      2.57033175987408      5.33192648570821
  C   10.62607136096054      1.20853223124613      3.36459059679959
  C   9.06669699278853      1.66014703920464      5.26661676455319
  H   12.33702421516302      5.13862040760855      3.18770439908894
  H   12.71041107940097      3.46124911275247      2.80568484771430
  H   12.71659587984559      4.66726701452932      1.53041929927873
  H   10.60228986744116      3.25397168034941      1.48414591578061
  H   10.32607369530172      4.97373834849613      1.63761171464201
  H   6.68233653706671      5.08700233703647      1.70224552818205
  H   8.31266233778623      4.94471426093686      1.05977903007015
  H   8.01457810668833      5.92114627785674      2.50346440261791
  H   5.87146240235620      3.89684454088125      3.53489513302432
  H   7.01006371350708      4.73947546222719      4.59096884770950
  H   6.88376403698635      2.98389098665825      4.64634079047413
  H   6.71137117911994      2.57103029570477      1.53860425187450
  H   7.70101820578570      1.60032333906793      2.61868189591809
  H   8.43694811352369      2.40769616881014      1.23291532768109
  H   11.71054290236700      1.64910762876732      5.80824769498096
  H   11.06370509126810      3.26730536315116      6.11469232248401
  H   12.20710313343403      3.00846777665254      4.80370751901588
  H   10.92941390361412      0.29189163296902      3.87895343734573
  H   11.48078309563505      1.54779959574392      2.78127830523749
  H   9.82934084555358      0.94787956210886      2.67139789757176
  H   9.46596095618779      0.81573752407286      5.83490680481818
  H   8.23096342258120      1.28925307597335      4.67709154049568
  H   8.68596248856141      2.38895916321853      5.98313643169627


37
PtBu2Pr
  P   9.63416006670343      3.93373265435368      3.74332917751320
  C   12.50298168832132      5.62461001993121      3.36044023250757
  C   12.22201063139848      4.38733203619813      2.51144089485338
  C   10.73254556480517      4.13383216475914      2.24482752922559
  C   7.93268286087181      3.76667808468673      2.89542721041032
  C   7.74774692839150      5.03337422093977      2.03968293130416
  C   6.85006551043786      3.80454913833952      3.98684810714068
  C   7.72854336183679      2.53859489895167      2.00403611520325
  C   10.16978857950737      2.23369656304649      4.42771084890181
  C   11.32956241801054      2.53862757240803      5.39563868657342
  C   10.64287247537057      1.21782619966338      3.38255893931910
  C   9.04323562480409      1.61219454206980      5.26301782129660
  H   12.06359991806777      5.53781440737574      4.35397761715326
  H   12.07908931020456      6.51773676148869      2.89624723648798
  H   13.57605836662146      5.78453295173650      3.47510028053107
  H   12.68076466639784      3.51187339887846      2.97284384609426
  H   12.71729626096337      4.50026937582853      1.54263615444156
  H   10.62006357765848      3.28841480872473      1.56327630632848
  H   10.33897517555809      5.00711733983128      1.72441238634316
  H   6.69913208492396      5.11565842223764      1.74352470376768
  H   8.34220449577387      5.00764513048469      1.12799793293330
  H   8.00841221408622      5.93651242050820      2.59489676961617
  H   5.86326898143499      3.85845668446558      3.51880684062182
  H   6.96958623908707      4.68171891188013      4.62375625365952
  H   6.86304320168959      2.92417173052556      4.62342945489658
  H   6.75929438102816      2.60565869366702      1.50059160288367
  H   7.73292718955509      1.61161447318127      2.57440196360626
  H   8.49250718195473      2.46542120969578      1.22970611829231
  H   11.66989100562768      1.60967669259167      5.86181807816756
  H   11.01088927365073      3.21939817314541      6.18507309973640
  H   12.18445428446177      2.98802798818413      4.89458569795868
  H   10.93671959985267      0.28965977446067      3.88153463103764
  H   11.51000138581534      1.57465251086697      2.82935781707979
  H   9.86391642356601      0.97204284847512      2.66412711532486
  H   9.43957317519945      0.75856948785834      5.81948340673083
  H   8.22276834536313      1.24675704263849      4.64886179320087
  H   8.64111755099878      2.32050066592175      5.98838439885715


52
BAd+PPh2Me
  P   -6.41236729935972      3.72589138968801     -2.04370275867610
  C   -1.72267293464426      3.96789481403469     -1.10583755760011
  C   -2.66193610148055      3.77925799329606      0.09646100032533
  C   -4.09076974638502      4.23579269797991     -0.26588324627963
  C   -2.66982850382662      2.29795273517496      0.50540349740768
  C   -2.15154884253857      3.08825967003059     -2.29157249482720
  C   -3.55084715970246      3.51079853394762     -2.78687872058352
  C   -2.16531832683725      1.61611117674145     -1.85228097874062
  C   -3.11454470880628      1.40422996473687     -0.66288223721504
  C   -4.56221437093597      1.74679394815394     -1.07109973481000
  C   -6.15488016886752      7.72407068350966     -2.85222444727006
  C   -7.48130399646119      8.13681535108293     -2.85279079508479
  C   -5.83712390565878      6.39578250766697     -2.59335625466981
  C   -8.49421884360900      7.21799349574781     -2.59462048033789
  C   -6.84769345446151      5.46801570818738     -2.33643111399816
  C   -8.17972636408646      5.89108646640094     -2.33763884275848
  C   -6.87903760869635      2.88565731577166     -3.59199424481397
  C   -7.60147880184164      3.16703212817809     -0.79334915334015
  C   -7.70358466815261      3.88326862465901      0.40310078676323
  C   -8.33784430318504      1.99262274157071     -0.94653418799960
  C   -8.53522151124954      3.43595747707488      1.41911334130143
  C   -9.17081613403369      1.54618790792284      0.07305213653479
  C   -9.27185111886929      2.26665046609445      1.25611374184244
  B   -4.56470758374362      3.31762266972033     -1.52327122048341
  H   -2.28179532111853      4.37263668823812      0.93487157472708
  H   -1.71503576478733      5.01964605908171     -1.40879459527453
  H   -0.69836600716916      3.71447883751116     -0.81395026148136
  H   -4.07523660534737      5.30804058112273     -0.48916373342132
  H   -1.66844418914469      2.00153013054915      0.83436364379833
  H   -4.73195417153714      4.11141456598405      0.61397892787121
  H   -3.34049012656945      2.15384909108779      1.35768686233430
  H   -1.42047923731446      3.20713866556111     -3.09834237706637
  H   -3.49170293106549      4.54065419962520     -3.15588091494564
  H   -1.15256870749760      1.30675668445991     -1.57405050438125
  H   -3.05463319110341      0.35750955352742     -0.34613019324501
  H   -3.82255697821127      2.89203857897346     -3.65032567350697
  H   -2.47170819490504      0.98174652056939     -2.68974875122666
  H   -5.22680316304961      1.55376165931920     -0.22258520342573
  H   -4.87201658215554      1.06275187209718     -1.87144580714216
  H   -6.63911800401884      1.82629068354443     -3.52111299215062
  H   -5.36389608251668      8.43567270816876     -3.04711369353565
  H   -7.72703161816363      9.17182072823300     -3.04948122178124
  H   -4.80549437677845      6.07961904814957     -2.58535419850304
  H   -9.52804688104531      7.53657694517308     -2.58955365433479
  H   -6.28335052811037      3.31841172093589     -4.39360433165477
  H   -8.97028348724845      5.18443225910327     -2.12333330185294
  H   -7.93583550589016      3.01541866539721     -3.81784410041750
  H   -7.13304691731496      4.79194914245079      0.53675306910654
  H   -8.26336527142052      1.41670984761722     -1.85762490779259
  H   -8.60696670670148      3.99882054639009      2.34004149611486
  H   -9.73784443622841      0.63443434247950     -0.05849902223344
  H   -9.91954255615349      1.91872320727763      2.04951783073497

55
BAd+PPh2Et
  P   -6.36712983644221      3.34211530560328     -1.98567106359502
  C   -6.97445371206011      0.83568936847674     -3.11369577461565
  C   -1.97275007187024      4.57441529897128     -0.72951509300694
  C   -2.85121752800329      4.02685689644057      0.40609588324602
  C   -4.34033228951975      4.10681116355940      0.01120790260141
  C   -2.45772852099985      2.56930468934442      0.69423814508779
  C   -2.11757201385926      3.72242681708661     -2.00041642498970
  C   -3.57060172825117      3.78232270526663     -2.51537188210195
  C   -1.72487679437011      2.27158803725871     -1.68449157344010
  C   -2.60231285460538      1.69613963907558     -0.56250778437100
  C   -4.07660421024516      1.64950579317475     -1.01625625827977
  C   -6.64957597439562      6.78480655227354     -4.19170792698236
  C   -7.01462099673412      7.72775798409564     -3.23878528214279
  C   -6.48907061534129      5.45277214936054     -3.83012286761942
  C   -7.21573860358679      7.33483630879663     -1.91992040189086
  C   -6.69791554489527      5.04880442401495     -2.51048669980530
  C   -7.05575727990482      6.00485464725594     -1.55654930575157
  C   -6.72392398765898      2.30402351921019     -3.46081499955492
  C   -7.72349100979039      2.95292405708530     -0.83892720466767
  C   -7.45667334474418      2.25607620981921      0.33925315026999
  C   -9.04373774759409      3.29362298813840     -1.14776515739361
  C   -8.49466398582242      1.90257778015966      1.19467353262260
  C   -10.07787653360809      2.93961350290495     -0.29365094121440
  C   -9.80398831539901      2.24195382514798      0.87958898607475
  B   -4.51866323777487      3.18891694044815     -1.32291802743986
  H   -7.58363942323089      2.72883765379513     -3.98114630281512
  H   -5.86006780863862      2.39788038907668     -4.12053450343911
  H   -6.13507854284166      0.40491887124530     -2.57157021605531
  H   -7.86485352454149      0.72462074815046     -2.49638490789075
  H   -7.12138299387672      0.25657678479402     -4.02564760307741
  H   -2.67242901732659      4.62357897997052      1.30692485767942
  H   -2.24906143428865      5.61102629869715     -0.94438419420361
  H   -0.92492790505053      4.58284275997099     -0.41214279311118
  H   -4.60548367656461      5.15656355796897     -0.15668177642288
  H   -1.42257747493070      2.53166779515703      1.04858665681313
  H   -4.94782652329747      3.76611927338818      0.85682024679181
  H   -3.08335209918149      2.16932068254987      1.49852271682391
  H   -1.43637027066451      4.11278940066306     -2.76402578493625
  H   -3.80959581124768      4.81847855522970     -2.77531584414947
  H   -0.67228031526533      2.23172056135181     -1.38607019254822
  H   -2.25421347637932      0.68437526496581     -0.32878776383173
  H   -3.63634633285571      3.20317366301163     -3.44522215883567
  H   -1.82479192313942      1.65637096422374     -2.58392212037294
  H   -4.66899383910610      1.16298433467728     -0.23404531877964
  H   -4.14625287353127      1.00440657452586     -1.89898380015629
  H   -6.48517130676450      7.08491039021338     -5.21790574562980
  H   -7.13865754331075      8.76456786323553     -3.52113682410584
  H   -6.19064768805279      4.73449440780569     -4.58030291209917
  H   -7.49529507444854      8.06481832329768     -1.17220005455383
  H   -7.21190499403454      5.70761272026882     -0.52897215143923
  H   -6.43994597262906      1.99300009205557      0.58636755260729
  H   -9.26055615032221      3.84515952051381     -2.05294800549989
  H   -8.27735929003470      1.36436769646409      2.10743579893896
  H   -11.09629068575672      3.20853830079860     -0.54028568693735
  H   -10.61063929121046      1.96786096896425      1.54632590019660


58
BAd+PPh2Pr
  P   -6.37080628104950      3.26439649906090     -1.92384567896562
  C   -7.04045005241605     -0.01654217019940     -2.40408211570130
  C   -6.32523582289879      0.84033143002330     -3.44428523338430
  C   -1.86868805802536      4.45285930134484     -1.05015005532698
  C   -2.74285094885257      4.21704574782294      0.19136931345706
  C   -4.23550627849740      4.29729707032817     -0.18821458677426
  C   -2.42054055675887      2.83593352907856      0.78342247729019
  C   -2.09891392156704      3.35716544480824     -2.10248911009076
  C   -3.56060534378406      3.39332503906742     -2.59418652148960
  C   -1.77845485018937      1.98749381335695     -1.48532788925856
  C   -2.65197571625722      1.72231300563083     -0.25004307161347
  C   -4.14102271253141      1.66485549538491     -0.65400947465964
  C   -6.48720987755650      6.87814446527725     -3.86439668064230
  C   -7.13508949914692      7.70108273648807     -2.95098399517289
  C   -6.28939710353458      5.53380970498913     -3.57657818737695
  C   -7.58333419218165      7.17239519645587     -1.74636753183612
  C   -6.74644240800804      4.99067539753690     -2.37289560767747
  C   -7.39020896919910      5.82789416960906     -1.45853188849881
  C   -6.72812901742244      2.31888362786114     -3.45884354287475
  C   -7.69190013024710      2.83566161977955     -0.74701761345705
  C   -7.37174428114832      2.56378548429412      0.58283468240852
  C   -9.03017236135611      2.79224245210747     -1.14671108797019
  C   -8.37094184085579      2.23980074478606      1.49412526009668
  C   -10.02590553141310      2.46628431116520     -0.23800018440062
  C   -9.69690344959146      2.18579891846239      1.08513124084480
  B   -4.50753101426948      3.12335588422835     -1.28806877905441
  H   -6.52847863902950      0.44181694207778     -4.44160152064262
  H   -5.24760718257846      0.76872907388511     -3.29971058916404
  H   -6.76975645096767     -1.06576980594672     -2.52594509656501
  H   -6.77341899256796      0.27573604480274     -1.38967233910549
  H   -8.12504823568109      0.06429383240918     -2.49675455612059
  H   -7.78696478445866      2.43369945132257     -3.69731310064921
  H   -6.17297826454394      2.82910361091229     -4.24573915224374
  H   -2.50572964216509      4.98328417291853      0.93720366345340
  H   -2.09284396057975      5.43399325109108     -1.47926441599804
  H   -0.81315965304762      4.46552368890056     -0.75961576884720
  H   -4.45057725613403      5.29674301472923     -0.58063706257032
  H   -1.37862606503321      2.81388050578198      1.11900294027629
  H   -4.83451621528350      4.19144003586743      0.72338760309441
  H   -3.04180686369493      2.65715242502097      1.66673858172256
  H   -1.41997505473335      3.53005774877209     -2.94440473704192
  H   -3.74245865216446      4.36699188513481     -3.06217428863288
  H   -0.72137761801045      1.95180607812917     -1.20261612523008
  H   -2.35251936231255      0.76615837498580      0.19221162361347
  H   -3.68554501049926      2.63930251597420     -3.38084556848488
  H   -1.93538520989194      1.19869198466311     -2.22773042714060
  H   -4.72835031781010      1.40539220459108      0.23285457242060
  H   -4.27730659470883      0.83743059962704     -1.35691083770813
  H   -6.12877124387175      7.28252415762012     -4.80151968831831
  H   -7.28659457630402      8.74834191610874     -3.17540733345609
  H   -5.76529327395801      4.91703101351204     -4.29166770735882
  H   -8.08322252647885      7.80689664600187     -1.02684471214169
  H   -7.74052393944746      5.42929495285072     -0.51742162816265
  H   -6.34239543710973      2.60397737490100      0.90156874930502
  H   -9.30003558969764      3.02151662550816     -2.16858225381488
  H   -8.10989147464266      2.02888994288926      2.52240037522117
  H   -11.05823959288006      2.43280343684357     -0.55970416300150
  H   -10.47371210095501      1.92994737936603      1.79322082542061


56
BAd+PtBu2Me
  P   -6.30401158815303      3.36943357874546     -1.38263544916011
  C   -6.80505844818743      6.06619851274386     -0.71509989778506
  C   -7.47991533916410      1.24341181936936     -0.02209825850094
  C   -1.49946179976057      3.89237935801258     -1.22684323184566
  C   -2.21367131326273      3.93493515504376      0.13319526707681
  C   -3.71014482489294      4.25721678098502     -0.06276588053741
  C   -2.04925991726351      2.57883603198947      0.83440653229713
  C   -2.05339972299602      2.76152756275860     -2.10764481831201
  C   -3.54371056147386      3.00914957910876     -2.42295134660212
  C   -1.87902745646194      1.42254608426907     -1.38037996416326
  C   -2.61057067975346      1.44176375019009     -0.03218434599305
  C   -4.12570419986201      1.63676143490752     -0.24669446085416
  C   -5.63876331172481      5.62314947543996     -2.86959305460072
  C   -6.74973215799504      5.12621243219561     -1.92872335531395
  C   -8.07113882264691      5.20425352792127     -2.70843034411592
  C   -6.75403189469081      2.34175095133379     -2.82524837554225
  C   -7.48233533435253      2.78392138859411     -0.02111288677679
  C   -6.96865533075311      3.28220473429476      1.33931189077748
  C   -8.93856611458715      3.23094597881802     -0.20273255364977
  B   -4.34303605011753      3.07680312669361     -0.99380138727002
  H   -6.29318143295078      2.76028900981602     -3.71708769753720
  H   -6.34904064895246      1.34307253933817     -2.67978499466128
  H   -7.82984954902892      2.27820858068385     -2.97357887179105
  H   -7.65601550083522      5.85928447594751     -0.07014123122040
  H   -5.89676202604453      6.00945787437488     -0.11879063588510
  H   -6.90804669272881      7.09392276323523     -1.07072613499108
  H   -4.67903364052895      5.68947348119574     -2.36790569858559
  H   -5.52268990797287      4.98268955596496     -3.74270623109009
  H   -5.90991592624723      6.62027700075030     -3.22386414931798
  H   -8.93320874325754      4.89753754389518     -2.12626345304868
  H   -8.23101231723900      6.24206079779970     -3.01038189877731
  H   -8.04091074812921      4.60606575553844     -3.61831981425456
  H   -7.62243417192919      2.89744603886814      2.12558104348060
  H   -5.95933631647478      2.93494182196691      1.53963476221974
  H   -6.97146821332939      4.36731986035671      1.40927544994175
  H   -7.95820639926888      0.84076119016604     -0.91398822783815
  H   -6.48198954991944      0.82517528759582      0.05391317473065
  H   -8.05503797331356      0.89991870067961      0.84054534770912
  H   -9.54387187710786      2.75091971448443      0.57001894623200
  H   -9.06515354844233      4.30465828108541     -0.09196761102552
  H   -9.34619199810950      2.92934515888703     -1.16717143149094
  H   -1.74544328080191      4.70850779613152      0.75120321894267
  H   -1.61882537111638      4.85286624105231     -1.73784369645827
  H   -0.42524436531855      3.74556277519422     -1.07444291593346
  H   -3.78606595249032      5.25394779582133     -0.50915803123490
  H   -0.98964461642217      2.39521246496381      1.03948790550946
  H   -4.18449277166609      4.32790009567622      0.92217999830319
  H   -2.56159975470094      2.59673445349931      1.80144508843922
  H   -1.48081816741441      2.73263851907370     -3.04097816490960
  H   -3.61565221530383      3.92184481129595     -3.01681143976148
  H   -0.81433261525107      1.22383474504385     -1.22001159261830
  H   -2.43288229716729      0.48983579480476      0.47967215353256
  H   -3.89881006742523      2.19516338765201     -3.06572221956612
  H   -2.26494289885027      0.60866618683348     -2.00197798816050
  H   -4.61040317777048      1.57556478795384      0.73180694387349
  H   -4.50139039839085      0.79043344895873     -0.83454398188507


59
BAd+PtBu2Et
  P   -6.33326401709131      3.36642981721800     -1.47465263007107
  C   -6.77735696471792      6.05869526058145     -0.68162422338703
  C   -7.54103255717779      1.24833916125417     -0.09298345731631
  C   -6.37827827707315      1.03919701140593     -3.21702948967470
  C   -1.51221911545484      3.93596903696203     -1.18805239530273
  C   -2.27168415153646      3.89814807654244      0.14617257053877
  C   -3.76666118348544      4.20732059596949     -0.08233936160060
  C   -2.10425804717213      2.51132120982885      0.78327939493213
  C   -2.02907644380151      2.85005153017009     -2.14328139888684
  C   -3.51153131191563      3.10434149764813     -2.49059713062142
  C   -1.86158805466681      1.47486638962364     -1.48407450377922
  C   -2.62552668043929      1.41277891104786     -0.15440942064612
  C   -4.13826895621760      1.59588182611564     -0.39449914624965
  C   -5.64080852859020      5.68715231002324     -2.85967095119754
  C   -6.75157716894981      5.16589502863468     -1.93200745381361
  C   -8.08102730479832      5.31854183246122     -2.68966456644205
  C   -6.88065670119760      2.46762250487398     -2.99493852979553
  C   -7.49621361777548      2.78710718654071     -0.09126185319524
  C   -6.94782438924045      3.25500553456980      1.26671853723468
  C   -8.94477534665035      3.27021446653725     -0.24112595422993
  B   -4.35992954186564      3.06207986155587     -1.08756089951397
  H   -6.76102423226164      0.34175493708109     -2.47833971513211
  H   -6.70491745638176      0.69339758119763     -4.19912481225733
  H   -5.29447039613936      0.98913635744802     -3.18851033958418
  H   -7.63163213394258      5.85252212767958     -0.04137391605537
  H   -5.86922389120773      5.95838639921726     -0.09250614595192
  H   -6.85522452910098      7.10052101790941     -1.00102500953277
  H   -4.68072137744737      5.73215382833197     -2.35705021024622
  H   -5.52714739602183      5.07746644373023     -3.75477185049015
  H   -5.90699885178742      6.69707106390500     -3.17985134155693
  H   -8.94232320145995      4.98709436859196     -2.11998584420364
  H   -8.22457323506201      6.37800321277547     -2.91449069027571
  H   -8.07453654665011      4.78818908855934     -3.64024107769056
  H   -7.61478985118155      2.89588746440083      2.05419197028718
  H   -5.95604933040098      2.85653840236626      1.45796782094802
  H   -6.89594142055358      4.33735892403368      1.34579021566620
  H   -8.10375382056123      0.86819260427338     -0.94345426314820
  H   -6.55513340445614      0.79466620124916     -0.09392712889699
  H   -8.05974899437482      0.92235704724615      0.81135570173987
  H   -9.54851419274655      2.78755727848398      0.53126476375039
  H   -9.04805668863465      4.34355710314869     -0.10846706885352
  H   -9.37213044691548      2.99494489418232     -1.20485727406832
  H   -7.97047587376858      2.49561397999111     -3.03672505758430
  H   -6.52822889429177      3.08926974250673     -3.81896216368838
  H   -1.83933473679112      4.64744805542994      0.81797497481444
  H   -1.62271763894611      4.92141498815182     -1.65124581378734
  H   -0.44240869109198      3.78848482469322     -1.00763178517446
  H   -3.84049960286482      5.22120672151447     -0.48804478847346
  H   -1.04750854272766      2.33409191300084      1.00796955501291
  H   -4.26686713889419      4.23110302557437      0.89086062773485
  H   -2.64269479004790      2.47286933085374      1.73536750207723
  H   -1.43013092617467      2.87567895418169     -3.05999470794089
  H   -3.57398875979234      4.06135192341482     -3.01028544935851
  H   -0.79917445455070      1.27688617400001     -1.30825312141946
  H   -2.44390125840596      0.43816039973160      0.31121181841228
  H   -3.82446526297307      2.34760800531224     -3.21635251647744
  H   -2.22270747830586      0.69204923816491     -2.15852614905483
  H   -4.64077557111140      1.49758035531414      0.57220467187840
  H   -4.49346062215597      0.76415697278823     -1.01137851840070


62
BAd+PtBu2Pr
  P   -6.33513521809313      3.31394401097188     -1.34307133134567
  C   -6.78552550537172      6.04697746526298     -0.72260661441708
  C   -7.43757985244096      1.28463792454884      0.24501504797384
  C   -6.99907783426972      0.21706149514574     -4.17967832375861
  C   -6.42087766714199      0.86864022679580     -2.92540971091101
  C   -1.51369713919849      3.97019730109677     -1.33869635331392
  C   -2.20829218466653      4.01237600831380      0.03024870988180
  C   -3.71697083222936      4.28746410176760     -0.14611207646677
  C   -1.98877115394245      2.67308746465044      0.74783336622742
  C   -2.05935855925505      2.81794243136988     -2.19466177111792
  C   -3.56056677794563      3.03204699995895     -2.48409840112775
  C   -1.83898616072063      1.49114139156275     -1.45696377252689
  C   -2.53539041334896      1.50791149195730     -0.08966147438635
  C   -4.06022166898207      1.65342863252935     -0.26781040352722
  C   -5.76009220182656      5.53919399566667     -2.92674350620611
  C   -6.81017515539094      5.06814415989396     -1.90631170656466
  C   -8.18049804446030      5.14609848024119     -2.59973132128969
  C   -6.95226415536644      2.29524187794348     -2.75430399626549
  C   -7.41474992995889      2.82015981278876      0.13894330781611
  C   -6.80452374619210      3.38582637499725      1.43144376988240
  C   -8.87639339732974      3.27546174502446      0.03398858551709
  B   -4.34031071391611      3.06879460150101     -1.04093566597890
  H   -7.60221131279688      5.87548049850980     -0.02591947164915
  H   -5.84713025881260      5.99894565160884     -0.17568021597344
  H   -6.89547903805236      7.06297626591460     -1.10874303779889
  H   -4.77703607255128      5.64120184471735     -2.47953103875045
  H   -5.67617047000388      4.86732593778552     -3.77982897144295
  H   -6.06596245904241      6.51698053214757     -3.30575718831030
  H   -9.00410413358779      4.84069168574027     -1.96367365626815
  H   -8.35646254757257      6.18520935757023     -2.88781960669739
  H   -8.21334517747388      4.55158928104988     -3.51105863248966
  H   -7.43312038130990      3.08586766619805      2.27339658175130
  H   -5.80427401602675      3.00062640773380      1.60500134754572
  H   -6.75109596480530      4.47103227672084      1.42839885197013
  H   -8.02994404547214      0.83841596849064     -0.55174799793051
  H   -6.44552151153709      0.84495459868288      0.23193297263126
  H   -7.91172749296538      1.01651332837040      1.19177686509182
  H   -9.43109758151479      2.83876021719689      0.86795267059739
  H   -8.98910158743754      4.35396378822387      0.10105687324384
  H   -9.35007610314972      2.93057196112651     -0.88452993430424
  H   -5.33616936247128      0.88960886496320     -2.98955772433598
  H   -6.66113943398959      0.25984760447675     -2.05729476593991
  H   -6.61759618378021     -0.79674387485293     -4.30673806527337
  H   -8.08890795769900      0.15979872372449     -4.13085316560463
  H   -6.73725097096634      0.78602770113285     -5.07427625917564
  H   -8.04371523775040      2.28263882729431     -2.71731450899513
  H   -6.68691916887572      2.86392483133396     -3.64756020235446
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  H   -4.17057092496737      4.37585226728858      0.84599554046436
  H   -2.48020596142491      2.68968227554409      1.72567035404531
  H   -1.50582199589380      2.79130177369435     -3.13950355400702
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  H   -0.76640446405041      1.31659996030830     -1.32311355395220
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  H   -4.51660926390730      1.60811711931158      0.72524329894725
  H   -4.42856573796440      0.78089565553721     -0.81678194205159  