18
B (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C      -0.675419      0.052519      0.004796
  C       0.675061     -0.052564     -0.004683
  Si     -1.695254      0.715396      1.471461
  Si     -1.805364     -0.443465     -1.446924
  Si      1.849917      1.055382      1.006870
  Si      1.650632     -1.327155     -1.031575
  Cl      0.987265      2.849548      1.403408
  Cl      3.404057      1.486014     -0.238416
  Cl      2.629221      0.292559      2.716135
  Cl      0.517355     -2.966463     -1.417784
  Cl      3.135669     -1.994844      0.193348
  Cl      2.515987     -0.690265     -2.751108
  Cl     -0.698887      0.454117      3.220628
  Cl     -3.320128     -0.506534      1.606637
  Cl     -0.805114     -0.338658     -3.210107
  Cl     -3.223357      1.015111     -1.561573
  Cl     -2.767852     -2.223825     -1.325089
  Cl     -2.373791      2.623126      1.363975
18
B- (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C      -0.717337      0.045750      0.018775
  C       0.717612     -0.045920     -0.018619
  Si     -1.656414      0.453492      1.528292
  Si     -1.777819     -0.233893     -1.438603
  Si      1.820445      1.178945      0.762475
  Si      1.614120     -1.398256     -0.851841
  Cl      0.854189      2.953151      1.097858
  Cl      3.388490      1.621376     -0.503701
  Cl      2.771461      0.726560      2.533668
  Cl      0.414420     -3.034215     -1.132141
  Cl      3.176252     -2.041225      0.333081
  Cl      2.522133     -1.064283     -2.671239
  Cl     -0.546153      0.120679      3.216657
  Cl     -3.303953     -0.778984      1.684873
  Cl     -0.723222     -0.040318     -3.183388
  Cl     -3.260990      1.198723     -1.514727
  Cl     -2.829331     -1.996304     -1.624154
  Cl     -2.463903      2.334722      1.762734
18
B2- (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C      -0.751270      0.027713      0.000691
  C       0.747875     -0.054529     -0.033755
  Si     -1.564867     -0.080385      1.552319
  Si     -1.665812      0.264962     -1.483088
  Si      1.680941      1.393378      0.305120
  Si      1.548397     -1.582857     -0.377292
  Cl      0.779622      3.153539     -0.327835
  Cl      3.590878      1.407151     -0.534506
  Cl      2.103374      1.844522      2.315127
  Cl      0.276806     -3.211652     -0.240884
  Cl      3.184604     -2.063328      0.837244
  Cl      2.393587     -1.852056     -2.286538
  Cl     -0.627566     -1.327705      2.922231
  Cl     -3.539502     -0.744413      1.446208
  Cl     -0.481645      0.857848     -3.075595
  Cl     -3.214670      1.671424     -1.403550
  Cl     -2.687153     -1.388057     -2.292482
  Cl     -1.773598      1.684446      2.676586
54
B_methyl (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C   -0.68503785168209      0.04391922497828      0.00088656023621
  C   0.67547093110087     -0.05492353484963     -0.00770584705917
  Si  -1.68941266178583      0.68338792726073      1.48884206615970
  Si  -1.79682779326568     -0.41975654619524     -1.47539726528100
  Si  1.83669755050504      1.08794399890778      0.98103104879140
  Si  1.64670777449103     -1.35911001665603     -1.00124653567428
  C   1.07423662017658      2.76972959703917      1.33756763838526
  C   3.25908907860745      1.54478497506844     -0.16799136331337
  C   2.57672637806483      0.35304218410363      2.55350221958996
  C   0.63886359846573     -2.90876524668035     -1.34859206054014
  C   2.99143471474365     -2.01850539286242      0.14344092154339
  C   2.48280535241099     -0.75540665845729     -2.57928038520779
  C   -0.79269773944997      0.42145459249005      3.12148217683442
  C   -3.18322769769086     -0.44983760449039      1.68191218186920
  C   -0.89434143196321     -0.30920429266567     -3.12163533864508
  C   -3.08001205206484      0.95151825053732     -1.63277499889481
  C   -2.73177672198873     -2.04843527676052     -1.34857587169881
  C   -2.33672656760169      2.44956701292002      1.35979896321113
  H   -1.51932225706188      0.61098315960736      3.91836547585149
  H   -0.47160855398799     -0.62020763156873      3.20535884870962
  H   0.07018013461721      1.05845199945590      3.30303910989851
  H   -3.67661980237022     -0.18644621179592      2.62309049845913
  H   -3.92046220718117     -0.35505946814946      0.88455286673851
  H   -2.87934067757796     -1.49789498651726      1.74628516398108
  H   -2.41675141441421      2.88558630287781      2.36014718003477
  H   -1.69057389654658      3.09194408071086      0.76131912710369
  H   -3.33169759900460      2.45796831567913      0.91021570504283
  H   -3.64726076733378      0.77482371140319     -2.55229078934841
  H   -3.79072493468073      0.99175427854670     -0.80716442828953
  H   -2.60072340209426      1.93028941251826     -1.71863870063777
  H   -3.08789647410113     -2.33462731943455     -2.34324360850185
  H   -2.11743240929102     -2.86123544152588     -0.96148592870396
  H   -3.60194460453855     -1.94236029133813     -0.69857640090048
  H   -1.65457963632983     -0.36545159528802     -3.90765745015289
  H   -0.39673830951137      0.66020244440449     -3.20932154995304
  H   -0.15987849539295     -1.08765974943649     -3.31661060498933
  H   1.34475109523064     -3.67792346034019     -1.67876243451453
  H   0.16579169844806     -3.26390382131452     -0.42935972314820
  H   -0.12868887284374     -2.81441510573344     -2.11377968414597
  H   2.55915154794044     -1.58266920211371     -3.29139551836515
  H   1.93602668793005      0.05570113665072     -3.06074581439975
  H   3.49362006785066     -0.40198409808540     -2.36667365706650
  H   3.48324967592618     -2.85152454363844     -0.36913861435568
  H   3.75884765519106     -1.28902788321221      0.40194851534116
  H   2.56150791342420     -2.40482540810974      1.07135726794951
  H   1.88182923986515      3.41205275141553      1.70411798676265
  H   0.69203833259938      3.21113383763700      0.41337413682434
  H   0.27773823363358      2.78557052419291      2.07830301466617
  H   2.66674097567317      1.12884973486113      3.31941414371670
  H   1.96864957373809     -0.45490785317952      2.96137266816688
  H   3.57563104784748     -0.04201809512077      2.35690099249269
  H   3.86099667229513      2.30637458956162      0.33819340378468
  H   3.91785702990535      0.71299163217691     -0.41678329138603
  H   2.88724225107285      1.97755406051495     -1.10052401697156
54
B-_methyl (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C   -0.72599957574457      0.04521453945354      0.01963155780972
  C   0.72713515713969     -0.04490172668964     -0.01904544067931
  Si  -1.67498979139036      0.46604606420087      1.54266071967332
  Si  -1.79842921267586     -0.24773825962652     -1.45059513808576
  Si  1.84192511663269      1.18705902651390      0.77927706077679
  Si  1.63346387587356     -1.40605528715382     -0.86931027892721
  C   0.99647376739308      2.84072279505535      1.13188543452352
  C   3.28006582029613      1.65756775967141     -0.37201065167020
  C   2.74859832873076      0.72284683761853      2.38514342640041
  C   0.56534087534776     -2.93591223946662     -1.17147529516228
  C   3.05707544990086     -2.06074985869938      0.20793021816286
  C   2.50911202245496     -1.05950629213154     -2.52169056111777
  C   -0.69078499323904      0.19834385261084      3.13400135064970
  C   -3.18111692260186     -0.67598818665646      1.74894201722806
  C   -0.87254482117763     -0.09888165667848     -3.09221987714956
  C   -3.15509589811895      1.07782362294714     -1.58500294995845
  C   -2.80087767038335     -1.85962880679978     -1.57213796812620
  C   -2.45562001644348      2.19232700627428      1.70780509115253
  H   3.87523924536608      2.45082012444802      0.09418818601096
  H   3.94813865533287      0.81626643363274     -0.57118742403364
  H   2.91097564412135      2.02506580187553     -1.33366091429317
  H   1.76120140751724      3.61435831279598      1.25722303551698
  H   0.34394535771273      3.12507901853013      0.30237426792075
  H   0.39138490166138      2.82069655396613      2.03950406395793
  H   3.32062329082399      1.58488645198044      2.74796966593647
  H   2.06396524070393      0.41223129448638      3.17569928797767
  H   3.45157724810061     -0.09525359130127      2.21139564479943
  H   2.95473932116253     -1.98581352719422     -2.90284686810593
  H   1.82934408857366     -0.67166306069041     -3.28178452249050
  H   3.31323160245565     -0.33167231965096     -2.38988776970662
  H   3.51537613694325     -2.92668227113737     -0.28287258698457
  H   3.84140058814477     -1.31611129702483      0.36401035616038
  H   2.69555718024059     -2.37473721941620      1.19117151012483
  H   1.21576922744493     -3.80242351999180     -1.32954210939404
  H   -0.07867982764132     -3.13362825987199     -0.31081989937390
  H   -0.07472804598359     -2.83511795901666     -2.04906256682113
  H   -1.59510244809265      0.08316647011913     -3.89459094659572
  H   -0.16524815874119      0.73401628673886     -3.06275174377923
  H   -0.31394586800940     -1.00090961899039     -3.34628477958752
  H   -3.33567789338762     -1.88910479674619     -2.52868074240262
  H   -2.17275424493380     -2.74911517583923     -1.50598782596922
  H   -3.54335685024991     -1.91528386717354     -0.77270307457308
  H   -3.71875520221566      0.92742673796389     -2.51266171971675
  H   -3.86580357844434      1.03685735431027     -0.75605378634601
  H   -2.72368678000164      2.08264725325778     -1.60426046526236
  H   -3.67463887264989     -0.45794915610950      2.70273253718278
  H   -3.91994059688551     -0.54008147789266      0.95552280489504
  H   -2.88179994138031     -1.72785268695245      1.74909052277924
  H   -1.38635879925804      0.11147229967560      3.97520600039384
  H   -0.09866871859658     -0.71837069707516      3.07296969002382
  H   -0.00836601294293      1.02163207035027      3.35024208085347
  H   -2.92689195814972      2.29132820997545      2.69270126210472
  H   -1.72322733017152      2.99351685804303      1.59866359882793
  H   -3.22909552056434      2.34188557948158      0.95087341446965
18
B_-5 (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C   -0.67289127709536      0.08687522893647     -0.02991878028811
  C   0.67605938209296     -0.03680660115628     -0.02904748844645
  Si  -1.68069556881755      0.73462475635669      1.45075127874193
  Si  -1.80836389398182     -0.43329106436302     -1.46765877035172
  Si  1.84758702148839      1.12954829503389      0.91730736392162
  Si  1.64703960503176     -1.33774108701314     -1.02540816778177
  Cl  0.95160289961951      2.91674519622676      1.26845736691942
  Cl  3.36461272177204      1.53813667116690     -0.37868471099945
  Cl  2.68365589488293      0.45336320338523      2.63690550326116
  Cl  0.50524229459387     -2.98215023592578     -1.35920488783636
  Cl  3.13717742413046     -1.95965304866580      0.21638500366908
  Cl  2.50668304465672     -0.76477904086499     -2.77049452657067
  Cl  -0.64353763611873      0.50328947414933      3.17998875500341
  Cl  -3.27300977315299     -0.52514867291409      1.61045235057950
  Cl  -0.80548926151994     -0.35413255288467     -3.23007577372516
  Cl  -3.22646616308361      1.02399619589484     -1.58728341402277
  Cl  -2.77266006069027     -2.21187942389131     -1.33217895815550
  Cl  -2.40897465380836      2.62501670652901      1.35705285608185
18
B_-10 (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C   -0.67026267343117      0.11843639488752     -0.06463474068844
  C   0.67702765313885     -0.02269315683283     -0.05556365620790
  Si  -1.66271680956124      0.74902923443813      1.43258213258318
  Si  -1.81205138009725     -0.42210338351176     -1.48905221013291
  Si  1.84596760547516      1.19931825775821      0.81906930557253
  Si  1.64042927363350     -1.35196602860299     -1.01946157056032
  Cl  0.91285866096078      2.97524146063065      1.12605709593535
  Cl  3.32038189407549      1.58238964290815     -0.53119479251077
  Cl  2.74370947457719      0.61419311591948      2.54135864550384
  Cl  0.48518297468375     -2.99699322168428     -1.29430004476440
  Cl  3.13590086291217     -1.92798765050777      0.23719690659004
  Cl  2.49468325660612     -0.85045390402616     -2.78915290926900
  Cl  -0.58165471182207      0.54839249248242      3.13844908254287
  Cl  -3.21946745629917     -0.54951306074067      1.61767657486958
  Cl  -0.80568224137712     -0.36434165550702     -3.24983840772571
  Cl  -3.22837204953947      1.03630542240912     -1.61024102974995
  Cl  -2.78287906590799     -2.19686487636097     -1.34623336530510
  Cl  -2.44213526802753      2.62035391634077      1.35868698331711
18
B_-15 (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C   -0.66822564978512      0.14623489987247     -0.10130341532291
  C   0.67723764322438     -0.01167407625611     -0.08127354020601
  Si  -1.64547623344908      0.75941104726785      1.41169309610201
  Si  -1.81397581109590     -0.40981127450244     -1.51558357687141
  Si  1.84142946075416      1.26344574928459      0.71822025151501
  Si  1.63388695507977     -1.36992144958096     -1.00976930824328
  Cl  0.87344073618409      3.02656348019872      0.98862972607183
  Cl  3.26763355540923      1.61946565993375     -0.68839248883314
  Cl  2.80049770742829      0.76816629325776      2.43608017283253
  Cl  0.46320328928197     -3.01254214566007     -1.22368911725538
  Cl  3.13417953103727     -1.89902853466503      0.26098035358158
  Cl  2.48421550658182     -0.94455079368825     -2.80139807937750
  Cl  -0.52134064492813      0.59083149097899      3.09307868444283
  Cl  -3.16599847590511     -0.57602818959104      1.62258277020972
  Cl  -0.80026136597361     -0.37539517545543     -3.27210927108521
  Cl  -3.22344272572072      1.05418100019586     -1.63976530320180
  Cl  -2.79454331574565     -2.17901859782409     -1.36786336536805
  Cl  -2.47259316237768      2.61115461623343      1.35667141100918
18
B_-20 (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C   -0.66619428901872      0.17200516605218     -0.13853663270430
  C   0.67720818011903     -0.00147525096088     -0.10830251095320
  Si  -1.62659218510798      0.76550949688434      1.39110095331162
  Si  -1.81391283412704     -0.39710986518035     -1.54484255985246
  Si  1.83506582630163      1.32420976349077      0.61092799586828
  Si  1.62461700778428     -1.39232182125527     -0.99537621069009
  Cl  0.83259772042603      3.07268508387608      0.84966350136051
  Cl  3.20557873070605      1.64636062067084     -0.85652484370920
  Cl  2.85857001088334      0.92268946121050      2.31614976426672
  Cl  0.43320585948109     -3.02687947391588     -1.14598187808539
  Cl  3.12358153239531     -1.87597751068570      0.29446981516735
  Cl  2.47821826636067     -1.05436929070354     -2.80422212926801
  Cl  -0.45850588628667      0.62845981224636      3.04528237519795
  Cl  -3.10904307238969     -0.60697372481383      1.62273497383872
  Cl  -0.78658779716086     -0.38840479185282     -3.29368652326672
  Cl  -3.21112373129455      1.07757682286883     -1.67717019522648
  Cl  -2.81196796618560     -2.15660399531703     -1.39705093804619
  Cl  -2.50044737288631      2.59657049738539      1.35969404279088
18
B_-25 (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C   -0.66422727416461      0.19391212491850     -0.17454101058076
  C   0.67765337942059      0.00482913090835     -0.13468306289377
  Si  -1.60631698447966      0.76819975887932      1.37163951812556
  Si  -1.81378595399942     -0.38381820656119     -1.57488435556742
  Si  1.82809012992773      1.37800448568620      0.49738460053929
  Si  1.61309413779716     -1.41841078728099     -0.98038115237992
  Cl  0.79197480367458      3.11106600162692      0.70443925471528
  Cl  3.14244094983029      1.66079700653202     -1.02676078497235
  Cl  2.91288597913851      1.06951994676038      2.18400045581656
  Cl  0.39785917906146     -3.03983313934383     -1.06849608870573
  Cl  3.10936537256609     -1.85963912297779      0.32718094674939
  Cl  2.46986580474322     -1.16570605534601     -2.80139753727755
  Cl  -0.39367365346942      0.67114768913667      2.99657441882079
  Cl  -3.04230748786272     -0.64673956630530      1.62879256380716
  Cl  -0.77187763342514     -0.40098441828073     -3.31480605218322
  Cl  -3.19350865504283      1.10605355692206     -1.71624684369590
  Cl  -2.83360814114784     -2.13078474993411     -1.42783773348167
  Cl  -2.52990995256800      2.57466934465952      1.36105686316423
18
B_-30 (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C   -0.66260708451833      0.21588489640281     -0.21336377285492
  C   0.67725005527700      0.01291749355192     -0.16283260356445
  Si  -1.58505999466446      0.76327490218638      1.35197968187069
  Si  -1.81213374637679     -0.37260916163674     -1.60797684578710
  Si  1.81826602867859      1.42737530975608      0.38311967317487
  Si  1.60205813381164     -1.44218233399174     -0.96351542422087
  Cl  0.74840342604727      3.14293702702305      0.56951328866455
  Cl  3.06809010561101      1.67358348396706     -1.19913479967300
  Cl  2.96673924282186      1.20526899962024      2.04047808829566
  Cl  0.36307986298157     -3.04804618926313     -0.99353693551874
  Cl  3.09178968563336     -1.84173588891224      0.36419733149833
  Cl  2.46652537079527     -1.27719051299996     -2.79083883959200
  Cl  -0.33003397829508      0.71380559202769      2.94690070327018
  Cl  -2.96574606101519     -0.69922456514000      1.63533590057765
  Cl  -0.75429156408680     -0.41361935806774     -3.33804283646040
  Cl  -3.17779235627136      1.12801366341210     -1.76196237107362
  Cl  -2.85028102413517     -2.10864902362720     -1.46095193955073
  Cl  -2.56522910229436      2.53925566569143      1.36069370094389
54
B_methyl_-5 (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C   -0.68354517746634      0.06287649199839     -0.00531374352049
  C   0.67303729710330     -0.06728060328892      0.00964955911735
  Si  -1.68171458766600      0.73024969960244      1.47376931203382
  Si  -1.79559455714697     -0.45435629356728     -1.46256183744453
  Si  1.83679317035190      1.14188478467630      0.91155902076579
  Si  1.63683192234725     -1.42192310077306     -0.91993634848985
  C   1.05725816678075      2.83230334106946      1.17601980022588
  C   3.23973330460092      1.53241514293354     -0.28421979684000
  C   2.61092527236133      0.51805871725720      2.51597542314365
  C   0.61285327615493     -2.97339129972067     -1.20242398380087
  C   2.97225500001521     -2.02647056741633      0.26401751156764
  C   2.48223663135836     -0.90676666170709     -2.52505855146495
  C   -0.75944385033355      0.53463685830880      3.10042260138213
  C   -3.15497275565089     -0.42140575164117      1.70506200307419
  C   -0.88230736538636     -0.41043505341825     -3.10571599717263
  C   -3.07437412323507      0.91449822420736     -1.66508476344637
  C   -2.73897593136311     -2.07434939427374     -1.28718577607760
  C   -2.36087984748898      2.48216493074812      1.30966027781699
  H   -1.47966017977150      0.72807716892083      3.90215436138353
  H   -0.40681551648923     -0.49424223445819      3.20972692171221
  H   0.08716300052959      1.20164227668315      3.24967330870753
  H   -3.64504163864476     -0.14533984545114      2.64436578269501
  H   -3.89888041167878     -0.35077598243115      0.91117792295512
  H   -2.83705292958785     -1.46393651045893      1.78670723687423
  H   -2.43572611652595      2.94186440914316      2.29979498329496
  H   -1.73244625230284      3.11998171036880      0.68773937732493
  H   -3.36140105548543      2.46477987739949      0.87262131961128
  H   -3.64451368095209      0.71165555222346     -2.57728041749911
  H   -3.78257824234722      0.97997967649422     -0.83857047162755
  H   -2.59360074452499      1.88954994352552     -1.77998245280719
  H   -3.06152737989901     -2.40679710966713     -2.27895628943610
  H   -2.14105544999326     -2.86896597262211     -0.84126670477118
  H   -3.63101682463883     -1.93667455003226     -0.67378841545004
  H   -1.63686852079608     -0.48128347265645     -3.89595541798898
  H   -0.36652731287297      0.54631597917556     -3.22212979405746
  H   -0.15988613924556     -1.20811051016918     -3.26701796088223
  H   1.30933802723729     -3.76724585159754     -1.49166012347128
  H   0.12393286817324     -3.28030617457100     -0.27425897936360
  H   -0.14458957612615     -2.89964016320289     -1.98029723316264
  H   2.51926700129462     -1.76107204717965     -3.20774358234162
  H   1.96350360226657     -0.09223593090507     -3.03106079033544
  H   3.50813666349566     -0.58638605876885     -2.33326537757224
  H   3.47298965331829     -2.88126666579820     -0.20179574921391
  H   3.73343838347486     -1.28045291781313      0.49348725211747
  H   2.53491064557894     -2.36717304179211      1.20627917861238
  H   1.86283331621659      3.51044177339328      1.47629978343446
  H   0.64026326528220      3.20513578238923      0.23690200719038
  H   0.28185191023164      2.88307077623695      1.93776129346281
  H   2.69186558873666      1.33927352202244      3.23410992226510
  H   2.02645315377235     -0.27798304644194      2.97822189764109
  H   3.61665425658592      0.13446402824169      2.33098632018156
  H   3.84037312454391      2.33122270808984      0.16273489454496
  H   3.90278047246331      0.68966976574821     -0.48020129545621
  H   2.85620419334419      1.89650767096598     -1.24081541944239
54
B_methyl_-10 (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C   -0.67361480589535      0.09919416108913     -0.00128654405209
  C   0.67793641395252     -0.06577479651536      0.04256957119647
  Si  -1.68910857321592      0.78967597329019      1.45613153861411
  Si  -1.78187443160935     -0.48596057134578     -1.43803753502589
  Si  1.85908475701066      1.18924470357490      0.85667922477144
  Si  1.61655630635285     -1.46853638766477     -0.84417152470858
  C   1.07845391471253      2.88750795489156      1.05470992923853
  C   3.22878668223216      1.50035936866474     -0.39909747679193
  C   2.68850728006960      0.68974558438297      2.46995047521257
  C   0.56189738108986     -3.01155672714944     -1.04473510870143
  C   2.97106363296823     -2.04805076131552      0.33000960812216
  C   2.43819416591424     -1.02595679910488     -2.48569959709837
  C   -0.77464405020157      0.67198187277273      3.09390253176651
  C   -3.12853111411107     -0.40243674424151      1.69420638122532
  C   -0.86363129713282     -0.50148610829096     -3.07881124392938
  C   -3.08167734877177      0.85047719035825     -1.71115121220586
  C   -2.69842496655468     -2.11777673051092     -1.18697958636105
  C   -2.41797273244242      2.51333941706830      1.26723216348405
  H   -1.51837477241214      0.79861326336706      3.88730816264757
  H   -0.32586122281797     -0.31759811421393      3.21102233821643
  H   0.00059869762631      1.42055950125789      3.24683238264547
  H   -3.67479568612700     -0.08982243709653      2.58988721318266
  H   -3.83460993448258     -0.42014574110030      0.86367231507060
  H   -2.77057184962414     -1.42202819192205      1.85870407471852
  H   -2.84296505414095      2.82183067584975      2.22784311615495
  H   -1.67484644216637      3.25429118801199      0.97194628672193
  H   -3.21950906874529      2.52309502211513      0.52730007648358
  H   -3.62424314019479      0.60097484475315     -2.62872355817771
  H   -3.81223490051746      0.92365181673570     -0.90474687989286
  H   -2.62262415596606      1.83279017142000     -1.84964139120313
  H   -2.68743586647758     -2.69661135605213     -2.11501504831008
  H   -2.25608172781241     -2.73150932668641     -0.40206768905959
  H   -3.74110112248131     -1.92894155134279     -0.92209621992031
  H   -1.61615510476201     -0.61403343736760     -3.86624361981038
  H   -0.35461235014371      0.45282019340555     -3.23688758232660
  H   -0.13499675481095     -1.30017290326140     -3.20308948593722
  H   1.23437876979600     -3.82303248144645     -1.34178271971318
  H   0.10643327419860     -3.28727538073603     -0.09012930482638
  H   -0.22682727388551     -2.94670442816786     -1.79163827329689
  H   2.31437826533015     -1.84812883034686     -3.19643271294140
  H   2.01725244654064     -0.12615153351217     -2.93472371137498
  H   3.50887747156209     -0.86405789956191     -2.34321523761704
  H   3.41282426782272     -2.95524430989127     -0.09465566833140
  H   3.77341409701867     -1.32250571965169      0.46824522930445
  H   2.56428913793646     -2.30137329715500      1.31254703375518
  H   1.89289875967850      3.59687862513649      1.23396433503585
  H   0.57130159174941      3.18592261011858      0.13373291793975
  H   0.37407784645349      2.97982235069178      1.87939199799683
  H   3.19858991671032      1.56474157243319      2.88577403098529
  H   1.97943201033944      0.32670512621171      3.21405589656650
  H   3.43698420738376     -0.08711796511350      2.30688566511955
  H   3.86073835832594      2.30498505708285     -0.00979509200196
  H   3.86688734248180      0.63552134254488     -0.58213830038409
  H   2.81775475224626      1.82972294353650     -1.35684417217655
54
B_methyl_-15 (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C   -0.67300952460892      0.11915342299984     -0.01089196009823
  C   0.67639246944154     -0.07146533272757      0.06417447700709
  Si  -1.68573786666378      0.83396420217134      1.43568737347612
  Si  -1.77850628012748     -0.51753616600702     -1.42746430164204
  Si  1.85724517308445      1.23980900540617      0.78293384340817
  Si  1.61044435395846     -1.51937728223227     -0.75140494200996
  C   1.05860475706553      2.93631962877361      0.90380453389380
  C   3.19941015431813      1.48159313553137     -0.51590581887291
  C   2.72554849353776      0.84853508762807      2.40489626936925
  C   0.54366469100942     -3.06142300038738     -0.87499859414197
  C   2.96674326537068     -2.03693766092363      0.44846755033693
  C   2.43184578468133     -1.17401625099352     -2.41705570817764
  C   -0.74994345565463      0.77589211754597      3.06413387994972
  C   -3.10650727546494     -0.37150630601255      1.70928624675985
  C   -0.84695784894486     -0.61383374022489     -3.05686789938819
  C   -3.06714219399506      0.81730862899345     -1.75300906133531
  C   -2.70879954489626     -2.13323526742295     -1.12538129119605
  C   -2.44439827711749      2.54122824773229      1.21805802719046
  H   -1.48677615113449      0.89224726614439      3.86540220043877
  H   -0.26188055014592     -0.19305426891691      3.19469885328658
  H   -0.00160013926882      1.55655029685653      3.19001840467305
  H   -3.64787522822261     -0.04844622094242      2.60422192763617
  H   -3.81906144033309     -0.40835326550986      0.88478321112010
  H   -2.73736498421963     -1.38469136989291      1.88692972238610
  H   -2.89756133008261      2.84652386978667      2.16679514948448
  H   -1.70883220263147      3.29503753802884      0.93636532741223
  H   -3.22870407008866      2.53246618591171      0.45979828886901
  H   -3.60324365565111      0.54704573130565     -2.66842601985757
  H   -3.80437692999205      0.91417783623246     -0.95487122210912
  H   -2.60192650228332      1.79367560668910     -1.91161283505624
  H   -2.69647207808970     -2.74161054890816     -2.03435981585703
  H   -2.27522827976840     -2.72430694748573     -0.31868249851750
  H   -3.75152777910542     -1.92871539716822     -0.87285279586826
  H   -1.59345108169876     -0.74196927955453     -3.84757987596027
  H   -0.31207503008142      0.31973931088799     -3.24859287090432
  H   -0.13790029214812     -1.43577825898210     -3.13728127347907
  H   1.20833774515682     -3.89517013204032     -1.12379023915414
  H   0.07529418608293     -3.28141640727162      0.08774200213683
  H   -0.23685114553449     -3.02445292806094     -1.63277091980906
  H   2.27594777162323     -2.02211408868191     -3.08993438287184
  H   2.03632250182086     -0.28190169708954     -2.90269235865857
  H   3.50849686359741     -1.04103524119533     -2.28945975373612
  H   3.40521657482545     -2.96765511343373      0.07446082540986
  H   3.77068121886328     -1.30537552196356      0.53920489726111
  H   2.56503385901151     -2.23160723304250      1.44631510374459
  H   1.86587702366735      3.66739929284509      1.01501160461234
  H   0.51459046931846      3.17366945102779     -0.01372713771706
  H   0.38117843136964      3.06397448688552      1.74655333906447
  H   3.30059391911689      1.72742042783305      2.71409928732457
  H   2.02868218330791      0.60145784958896      3.20611654865027
  H   3.42115243624745      0.01582183876128      2.29186113309192
  H   3.83643645208506      2.30800265099244     -0.18492702001555
  H   3.83549220245054      0.60768259805968     -0.65949583998673
  H   2.77018115694143      1.75367921245281     -1.48339559157309
54
B_methyl_-20 (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C   -0.67086188606761      0.13835336891110     -0.02700685470054
  C   0.67402071486817     -0.07204053024896      0.07330787998426
  Si  -1.67648464922496      0.86563920148845      1.41746284098990
  Si  -1.77524005911978     -0.53947506455732     -1.42472447566100
  Si  1.85520462048807      1.28841533500556      0.69174155733084
  Si  1.60013921948010     -1.56107527421221     -0.67414574945008
  C   1.03129674514140      2.97577762016275      0.74183262624217
  C   3.16357344065904      1.46392805576214     -0.65032659044686
  C   2.76694069625521      1.00983692730122      2.31352749323481
  C   0.51785834496642     -3.09558881740881     -0.72831917623714
  C   2.95291079847287     -2.01676032526321      0.55370355559303
  C   2.42818161856066     -1.31236287086907     -2.35419320009175
  C   -0.71054918688602      0.86307855511501      3.02852098273655
  C   -3.07133679382854     -0.36055023707505      1.72439059015154
  C   -0.82962617567742     -0.69945811366717     -3.04045014194848
  C   -3.05145646862538      0.79614827249835     -1.79059051598459
  C   -2.72249978749664     -2.13868362200384     -1.08791215918263
  C   -2.47159161316941      2.55479184555259      1.18911516725723
  H   -1.43399152217266      0.96928643942120      3.84323679937635
  H   -0.18407512033198     -0.08437395708833      3.16628862777438
  H   0.01086187187085      1.67352340991533      3.12264197247146
  H   -3.60185101702945     -0.04091420657879      2.62697021221598
  H   -3.79644123643435     -0.40801037882245      0.91117999451446
  H   -2.68605330142593     -1.36820998077777      1.89789232660076
  H   -2.96055130338445      2.83967575180721      2.12644818330862
  H   -1.74496650751020      3.32830747273337      0.93871044068780
  H   -3.23187401945267      2.53779091833398      0.40692216283222
  H   -3.58535438140869      0.51186366782554     -2.70296978179172
  H   -3.79168337446006      0.91268345477795     -0.99748241028260
  H   -2.57910716294973      1.76644674711119     -1.96476794232569
  H   -2.71127649288023     -2.76628084309337     -1.98385440807647
  H   -2.29922417864903     -2.71667214943557     -0.26662481874029
  H   -3.76456260171600     -1.91903561376916     -0.84561980343129
  H   -1.56885790333251     -0.83501616385632     -3.83665489234510
  H   -0.26949450399922      0.21437752105549     -3.25348229188928
  H   -0.13985260665428     -1.54071279849719     -3.08538132464734
  H   1.17421979748552     -3.95029771670248     -0.92157073877800
  H   0.02911967247239     -3.25759080822822      0.23566454332130
  H   -0.24827179580041     -3.08656891733492     -1.50197126889734
  H   2.24536135930419     -2.18364090749262     -2.98959550281662
  H   2.06056365568985     -0.43045391782725     -2.87851121537143
  H   3.50866605807087     -1.20760886710643     -2.23198125995586
  H   3.38931027496658     -2.96936232092648      0.23692139117488
  H   3.75812047287901     -1.28183322790070      0.59731328636852
  H   2.55237742498558     -2.14778781150367      1.56232422977511
  H   1.82670336882393      3.72703347828597      0.77871782042456
  H   0.44409350430061      3.15008254728220     -0.16296515304465
  H   0.38694023712961      3.13685429364594      1.60501443548226
  H   3.36318708797719      1.90078810905259      2.53600556836267
  H   2.08871358382038      0.84031273395592      3.15041235298039
  H   3.44681279309798      0.15902049783129      2.25063530709991
  H   3.79896667612408      2.31474987022132     -0.38439984025026
  H   3.80530280639454      0.58804194849640     -0.75249628442282
  H   2.71163880540249      1.67123439869730     -1.62333154752213
54
B_methyl_-25 (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C   -0.66714605379273      0.15514390607417     -0.02899503273843
  C   0.67233838706647     -0.07482636347828      0.10418174377265
  Si  -1.67049839907493      0.90776110599510      1.40341637943642
  Si  -1.76925585377545     -0.57627894217532     -1.40103610845595
  Si  1.85439437830180      1.33049579633443      0.60859003870249
  Si  1.58948331718305     -1.60848328292070     -0.55863612652050
  C   1.00974133231958      3.00771175346597      0.57369489124077
  C   3.13249735387437      1.42508666229830     -0.76916599762015
  C   2.80088400837642      1.16802880509365      2.22611974543385
  C   0.48881300351800     -3.12994242437306     -0.53804617146272
  C   2.93581967362229     -1.99477887177522      0.69894829740556
  C   2.43093765925699     -1.47352243675413     -2.24535691477968
  C   -0.68142985236331      0.97642413668295      2.99830272524369
  C   -3.04070380533882     -0.33249274757117      1.75591909752550
  C   -0.80980680070769     -0.81101513765513     -2.99901984542287
  C   -3.03445643865072      0.75348021730427     -1.82072007031714
  C   -2.73304194282867     -2.15486208201360     -1.01560467782068
  C   -2.49768561123994      2.57665945057486      1.14023264850401
  H   -1.39173128373494      1.10462563055946      3.82132629375559
  H   -0.13684391114695      0.04370878246102      3.16294743143469
  H   0.02870253798274      1.80121891885139      3.04627279112196
  H   -3.56387726741196     -0.00025618851263      2.65824569418718
  H   -3.77484957907357     -0.40492718358261      0.95257396601645
  H   -2.64013238582752     -1.33116885182600      1.94480558360286
  H   -2.99249724691847      2.87212923247079      2.07119282232737
  H   -1.78395605619954      3.35755643269748      0.87514327051779
  H   -3.25664316170164      2.53202495582497      0.35780006886001
  H   -3.56399411354542      0.44616457468477     -2.72811192702088
  H   -3.77942092943718      0.89457598298832     -1.03574129358130
  H   -2.55691619706575      1.71677372876715     -2.01796387691019
  H   -2.71979038904316     -2.81175055840496     -1.89035096340573
  H   -2.32321786225045     -2.70961490885906     -0.17203599718021
  H   -3.77512937736387     -1.91748948931287     -0.79055419049859
  H   -1.54090516788908     -0.96617979446228     -3.79908205018531
  H   -0.23053213639820      0.08363818232887     -3.24040984003776
  H   -0.13437685161014     -1.66536201543738     -3.00038367617632
  H   1.13554819860253     -4.00310272448755     -0.67211424711630
  H   -0.01926419442413     -3.23122476728903      0.42415651666116
  H   -0.26292706594085     -3.15269109193762     -1.32583468511899
  H   2.25804758755885     -2.39076326914725     -2.81575588636584
  H   2.06534669659675     -0.63518852817074     -2.83765615258717
  H   3.50968969035613     -1.35457979113969     -2.12070632668064
  H   3.36470151586826     -2.97087357718467      0.45109597483643
  H   3.74627319056866     -1.26400512708009      0.68630788845922
  H   2.53723537251585     -2.04800853589297      1.71534904373450
  H   1.79412869245565      3.77111727485183      0.55500389122943
  H   0.40357618800207      3.12281095538538     -0.32803384295009
  H   0.37827571316015      3.20713885698235      1.43877996672955
  H   3.39435172231921      2.07548016933994      2.37798297792008
  H   2.13822996697884      1.05074749277765      3.08441719997869
  H   3.48557992673278      0.31887941399304      2.20896851600983
  H   3.75792993993203      2.30336218410927     -0.57973453751002
  H   3.78691401129343      0.55368125155274     -0.81570270187884
  H   2.66029187031217      1.55038483699387     -1.74632832430537
54
B_methyl_-30 (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C   -0.66312521534440      0.17419945439248     -0.03505413377036
  C   0.67113128456242     -0.06977376865223      0.13208733506983
  Si  -1.66535378868607      0.94470801453027      1.38777619396457
  Si  -1.76048827598491     -0.60752446285608     -1.38349665387370
  Si  1.85121059033184      1.37238564199990      0.51979484055386
  Si  1.57883679685179     -1.64346886803427     -0.44494611556065
  C   0.98378528696516      3.03378783744216      0.40748358507295
  C   3.09917411222214      1.38569964903861     -0.88733355623855
  C   2.83688947905180      1.32218154337737      2.12129824225531
  C   0.45721859878977     -3.14660258867597     -0.35125013530862
  C   2.91565512335006     -1.96678821249480      0.83975302542897
  C   2.43429101331536     -1.62010178555969     -2.12998802721494
  C   -0.65256976274095      1.08126316640203      2.96270739690524
  C   -3.00774119236010     -0.31111608570525      1.78364313483374
  C   -0.78526962615588     -0.91247711054260     -2.95935336823661
  C   -3.01462230484463      0.71452080803215     -1.85466917764883
  C   -2.74039158312839     -2.16579525888548     -0.95529158196722
  C   -2.52597327023973      2.59177781858382      1.09355182286237
  H   -1.34870542392817      1.22897549642569      3.79448891405843
  H   -0.08825070151497      0.16475117197824      3.14976056344959
  H   0.04450447122811      1.91897552198746      2.96514273127725
  H   -3.52856635343729      0.03491884800391      2.68218306930256
  H   -3.74700664766279     -0.41454853414744      0.98822417383908
  H   -2.58860873419700     -1.29791232982175      1.99277045886580
  H   -3.02325759177096      2.89929895180950      2.01924463266284
  H   -1.82597841385399      3.37883798230056      0.80949042499212
  H   -3.28580180416925      2.51820678554935      0.31401176953236
  H   -3.54237933667292      0.38302922853586     -2.75451270889603
  H   -3.76165582186483      0.88192370171047     -1.07653232341225
  H   -2.53178428527077      1.66959541042686     -2.07730725963520
  H   -2.70844073102075     -2.85861883075220     -1.80136856697757
  H   -2.35572208116253     -2.68692166065537     -0.07928695035776
  H   -3.78683075084944     -1.91495785587023     -0.76744016851952
  H   -1.50665669578682     -1.08380993045250     -3.76481767976489
  H   -0.18444889516455     -0.03870634293907     -3.22342335469763
  H   -0.12719614722701     -1.77960033903215     -2.91707001121778
  H   1.09260863784636     -4.03546696142268     -0.42031209024918
  H   -0.07221306081550     -3.18296848495487      0.60398349576237
  H   -0.27834811422118     -3.20456912055319     -1.15266785770914
  H   2.27189711134835     -2.57795843423501     -2.63295191254493
  H   2.06851816198926     -0.83009849999916     -2.78486387170510
  H   3.51109085541584     -1.48520390370731     -2.00548519849686
  H   3.33263120198827     -2.96261695538092      0.65953977951881
  H   3.73562946058969     -1.24874027052542      0.77859162215359
  H   2.51561652270925     -1.94501285053763      1.85670964809203
  H   1.75454186528811      3.80773195146747      0.33510749138163
  H   0.35866137616799      3.09139056162643     -0.48668490316831
  H   0.36472219324360      3.26681751364801      1.27351801746178
  H   3.44621192052806      2.22942344253928      2.18794350125449
  H   2.19420707785642      1.28210710413899      3.00189665627282
  H   3.50948760772571      0.46375552636554      2.15436513176819
  H   3.71458521835223      2.28369041810228     -0.77180931444474
  H   3.76532746771548      0.52181603342807     -0.88083240049755
  H   2.60918817464273      1.43357886255048     -1.86240733647866
18
B-_+10 (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C   -0.72006742119063     -0.01915626199860      0.08220899551330
  C   0.71684666966215     -0.07977675712994      0.03367455205168
  Si  -1.68722229190841      0.42592461069266      1.56310297974239
  Si  -1.77145768837250     -0.25863785593191     -1.39311727440702
  Si  1.82948151959726      1.03353826741261      0.95569041994063
  Si  1.62423825800578     -1.38358396298486     -0.86882593558883
  Cl  0.92649582066735      2.81923942533209      1.39490965245450
  Cl  3.45805239244587      1.51526528880549     -0.21633146714580
  Cl  2.69701975420601      0.40695747409810      2.71650148089272
  Cl  0.43419453349166     -2.99958903310609     -1.27918068416685
  Cl  3.16190310013367     -2.12736185292887      0.29108088361292
  Cl  2.56771508063477     -0.91924338830695     -2.64050690053241
  Cl  -0.65405837286194      0.04681605865580      3.29047362431594
  Cl  -3.37964939557193     -0.75100849975737      1.66525258605252
  Cl  -0.70981929512814     -0.03613112496930     -3.13075632923319
  Cl  -3.24549539674438      1.18473171822722     -1.47225399772575
  Cl  -2.83258552340496     -2.01127390036073     -1.60821823032726
  Cl  -2.43781574366164      2.33303479425066      1.77432264455052
18
B-_+5 (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C   -0.71848240776941      0.01542851372679      0.05049670227137
  C   0.71752705505826     -0.05906472084832      0.00676019460501
  Si  -1.67233680818306      0.43908972094055      1.54629481880782
  Si  -1.77443167036567     -0.24590329240470     -1.41531665039508
  Si  1.82549568500582      1.11112452989285      0.86111554326704
  Si  1.61971810994592     -1.38841642587560     -0.85971097090378
  Cl  0.89142803983323      2.89238040005913      1.24759696369602
  Cl  3.42464474901066      1.57368315920590     -0.35849506926057
  Cl  2.73599955753251      0.57094891925712      2.62880825066866
  Cl  0.42304112277089     -3.01401079307518     -1.20701906957272
  Cl  3.16703967435674     -2.08349119560548      0.31610918739098
  Cl  2.54864346992855     -0.99059193574961     -2.65536153103293
  Cl  -0.60011466682638      0.08073862085287      3.25403537697640
  Cl  -3.34178353766464     -0.76735615106616      1.67326756196653
  Cl  -0.71688311400885     -0.04073707169738     -3.15725939967524
  Cl  -3.25257617033661      1.19251950320520     -1.49435848770945
  Cl  -2.83180634863825     -2.00324022297206     -1.61287364836596
  Cl  -2.45415873964968      2.33197944215410      1.77281822726591
18
B-_-5 (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C   -0.71618495838010      0.07544183818597     -0.01507830847338
  C   0.71752528281027     -0.03170985369835     -0.04742117535441
  Si  -1.63966870162359      0.46209114515980      1.50897818568556
  Si  -1.78093152703177     -0.21941582340797     -1.46424350752625
  Si  1.81544935289519      1.24242767032161      0.65682485754538
  Si  1.60655545630508     -1.41042744283914     -0.84092826668274
  Cl  0.82047563118949      3.00983147293386      0.93991200873104
  Cl  3.35195326581299      1.65729763740133     -0.65587816643600
  Cl  2.80448316093600      0.87976660147684      2.42795763297398
  Cl  0.40193242196756     -3.05353619331939     -1.04656312185345
  Cl  3.18196074567937     -1.99953859391062      0.35348449159913
  Cl  2.49407013917993     -1.14959281344848     -2.68227563135475
  Cl  -0.49274806608596      0.14820941187448      3.17619314388088
  Cl  -3.26423926214512     -0.79680768388940      1.68923883411215
  Cl  -0.72971635849569     -0.03350137507780     -3.21160955157097
  Cl  -3.26933871540089      1.20715052449275     -1.53586151562910
  Cl  -2.82567118658440     -1.98695141768026     -1.64022888883166
  Cl  -2.47109368102833      2.33083989542478      1.75934397918458
18
B-_-10 (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C   -0.71508603781303      0.10198616146747     -0.05102807169191
  C   0.71708833142280     -0.02191245821669     -0.07677110694209
  Si  -1.62345829471676      0.46751109680684      1.48656612247243
  Si  -1.78132090945466     -0.19741330871223     -1.49577305946378
  Si  1.80976250430330      1.29687665188090      0.54768776424157
  Si  1.59669360378575     -1.43075453562469     -0.82228088928657
  Cl  0.78872748446556      3.05830333178802      0.77035097980523
  Cl  3.31650291236487      1.67043790060271     -0.81115101807127
  Cl  2.82987509077316      1.03178753089418      2.31840586770752
  Cl  0.39279245166994     -3.08454205503568     -0.91530947179841
  Cl  3.20329955831187     -1.94459200925944      0.36412668047120
  Cl  2.43575844089213     -1.26355172362620     -2.69698864196170
  Cl  -0.44416040280734      0.16391584813915      3.13301741049838
  Cl  -3.22815932589806     -0.81426841999319      1.68241705242730
  Cl  -0.73441030049869      0.02053108250797     -3.24207091464547
  Cl  -3.29088852112686      1.20680835207124     -1.54206401217229
  Cl  -2.79691579174584     -1.97998660498607     -1.69019632338734
  Cl  -2.47073479392812      2.32614515929570      1.75828463179722
18
B-_-15 (PBE0-D3(BJ)(CPCM(CH2Cl2))/ma-def2-TZVP)
  C   -0.71682244527736      0.03994962497963     -0.04572051897307
  C   0.71455438430533      0.04662296326818     -0.18279888823432
  Si  -1.47923231021363      0.28385962344222      1.58215292362226
  Si  -1.82350396767734     -0.24855694369464     -1.45719340900198
  Si  1.67361825081931      1.51210637830523      0.29011045946718
  Si  1.62764265700308     -1.37086633052713     -0.85903287276011
  Cl  0.73443295039121      3.22252055096951     -0.35020913930249
  Cl  3.53164176262156      1.52107903426397     -0.58646519862925
  Cl  2.04637342597938      1.79496671180054      2.29494072967291
  Cl  0.40042325333172     -3.00289564172739     -1.04381089292951
  Cl  3.10849380586484     -1.92993767902516      0.46721418219207
  Cl  2.60119287230187     -1.20466636903527     -2.66589655717332
  Cl  -0.46579257275869     -0.77927049793318      3.01754493512415
  Cl  -3.41485701195159     -0.40321808869748      1.62592183780464
  Cl  -0.77512646292664     -0.20495592895291     -3.21873490492227
  Cl  -3.19361569350730      1.29140298012820     -1.58177968286332
  Cl  -2.97126364425243     -1.95592917962272     -1.53837906106121
  Cl  -1.59650225405329      2.21280879205839      2.29325105796765
14
[Gclosed]- (PBE0-D3(BJ)(COSMO(CH2Cl2)/def2-TZVPD)
C    -3.6574643    1.8557469    0.1367125
C    -2.3405567    1.5681164    0.1948030
Si   -0.6835890    2.2874381    0.1517827
Cl   -0.4530869    4.3186204   -0.0643861
Cl    0.3316367    1.4209985   -1.3995831
Cl    0.2631251    1.7781520    1.8931195
Si   -3.4632240    0.0655159    0.3322801
Cl   -5.4870710   -0.7581371    0.3806592
Cl   -2.8611359   -0.7697633    2.1544423
Cl   -2.7947794   -1.1300150   -1.2498111
Si   -4.8278842    3.2327177   -0.0349540
Cl   -4.0193900    5.1067453   -0.2041455
Cl   -6.0674739    3.2494152    1.5916825
Cl   -5.9805266    2.9150793   -1.6943118
14
TS1 (PBE0-D3(BJ)(COSMO(CH2Cl2)/def2-TZVPD)
C    -0.4758640   -0.2798950   -0.0596140
C     0.8252810   -0.0441190    0.1443820
Si    2.0700240    1.2013170    0.3005040
Cl    1.8410580    3.2779780    0.1327210
Cl    3.4696450    0.8035990   -1.1623880
Cl    2.9623710    0.9551920    2.1413620
Si   -0.3575210   -2.0843280   -0.1675070
Cl   -2.0329080   -2.9839630   -1.0494370
Cl   -0.1968240   -2.9618430    1.6873020
Cl    1.1691610   -2.8391810   -1.3182880
Si   -1.8928250    0.8882450   -0.1423830
Cl   -1.5810030    2.5129130    1.0586590
Cl   -3.6322940   -0.0003100    0.4810300
Cl   -2.2175920    1.5903970   -2.0452200
14
[Gopen]- (PBE0-D3(BJ)(COSMO(CH2Cl2)/def2-TZVPD)
C    -3.9911656    1.8976857   -0.2127103
C    -2.7099624    2.0793055   -0.5437884
Si   -1.2531817    1.2540238   -1.1021753
Cl   -0.8951525   -0.7742417   -1.5487128
Cl    0.2044832    1.6292135    0.3147044
Cl   -0.7116339    2.1718576   -2.8733939
Si   -4.6901072    0.1989901   -0.3132349
Cl   -6.6783096    0.0786270    0.2235624
Cl   -3.6832104   -1.0955035    0.9149067
Cl   -4.5619888   -0.5469188   -2.2172334
Si   -4.9633081    3.3696849    0.3186896
Cl   -3.8378016    5.0710389    0.3014940
Cl   -5.7072700    3.1622046    2.2264284
Cl   -6.5853314    3.7108825   -0.9013964
18
TS2 (PBE0-D3(BJ)(COSMO(CH2Cl2)/def2-TZVPD)
Cl    0.6311257    2.7240243   -1.9892533
Cl    3.2774259    2.2701224   -0.3147485
Cl    0.6258213    2.9217306    1.3568984
Si    1.1494907    1.6831942   -0.2307144
Cl   -2.3331153    1.6733731    2.9624797
C    -0.1964252    0.2842115   -0.2472786
Cl   -1.4141747   -0.3203478   -3.0552712
C     1.1371502   -0.0786115   -0.0963966
Si   -1.4600212   -0.0191962    1.9949463
Cl   -3.2964496    0.9661690   -0.7265923
Cl    0.2807138   -0.3505841    3.1597610
Si   -1.7057323   -0.3224383   -0.9782773
Cl    3.0354231   -1.9876120   -1.8732175
Si    2.1000570   -1.5788395   -0.0738123
Cl    3.6276960   -1.5088419    1.3014426
Cl   -2.7272422   -1.5464289    2.8391450
Cl   -2.4540941   -2.2306018   -0.6746538
Cl    0.9740050   -3.2411889    0.3741979
18
B2- (PBE0-D3(BJ)(COSMO(CH2Cl2)/def2-TZVPD)
C    -0.7526260    0.0262437    0.0009600
C     0.7466377   -0.0558451   -0.0269953
Si   -1.5706648   -0.0806262    1.5506084
Si   -1.6623178    0.2652751   -1.4858624
Si    1.6814787    1.3927737    0.3072734
Si    1.5486703   -1.5831880   -0.3726004
Cl    0.7708054    3.1518902   -0.3153939
Cl    3.5848159    1.4122023   -0.5490168
Cl    2.1223913    1.8405317    2.3146878
Cl    0.2844294   -3.2169380   -0.2178309
Cl    3.1977174   -2.0522280    0.8296710
Cl    2.3768392   -1.8578370   -2.2889122
Cl   -0.6477040   -1.3413900    2.9191129
Cl   -3.5510160   -0.7278944    1.4382663
Cl   -0.4727282    0.8618027   -3.0733911
Cl   -3.2125104    1.6717065   -1.4122579
Cl   -2.6802587   -1.3882081   -2.3003082
Cl   -1.7639585    1.6817301    2.6819904
4
(SiCl3)- (PBE0-D3(BJ)(COSMO(CH2Cl2)/def2-TZVPD)
Si   -0.7336640    0.3770942   -0.0000029
Cl   -0.6229329   -1.8136308   -0.0000002
Cl    0.6783028    0.7182701   -1.6435823
Cl    0.6782942    0.7182665    1.6435854
5
CH2Cl2	(PBE0-D3(BJ)(COSMO(CH2Cl2)/def2-TZVPD)
C    -0.9556544    0.3805851   -0.0375224
Cl    0.8109128    0.4202507   -0.0501241
H    -1.3056736    1.1244451    0.6700504
Cl   -1.5837635   -1.1936774    0.4621581
H    -1.3056513    0.5802465   -1.0445620
8
CH2Cl(SICl3)	(PBE0-D3(BJ)(COSMO(CH2Cl2)/def2-TZVPD)
C    -1.0438453    0.2815925    0.0133530
Cl   -1.3616794   -1.4684604   -0.0413956
Si    0.7846583    0.6188726    0.0034561
H    -1.4956725    0.6843546    0.9202918
H    -1.5164147    0.7436136   -0.8538838
Cl    1.6828591   -0.2234403    1.6199532
Cl    1.0600059    2.6356750    0.0661446
Cl    1.6455487   -0.1157577   -1.6842593
9
TScarbo(CH2Cl2)	(PBE0-D3(BJ)(COSMO(CH2Cl2)/def2-TZVPD)
C     1.2918731    0.0217971    0.1304749
Cl    3.4599814    0.4357543    0.2744420
H     1.0682331    0.7515399    0.8857899
Cl    1.2058760   -1.6342189    0.5922366
H     1.2851148    0.2371247   -0.9213233
Si   -1.3436067    0.1372700   -0.2014805
Cl   -2.0794886   -1.3968650   -1.5012465
Cl   -2.5149898    1.8078340   -0.8684916
Cl   -2.3729932   -0.3602362    1.6095986
8
CCl3(SiCl3)    (PBE0-D3(BJ)(COSMO(CH2Cl2)/def2-TZVPD) 
C     1.2403163    0.0519888    0.2015585 
Cl    1.5202796    1.2778275    1.4441296 
Cl    1.9458780   -1.4898493    0.7014138 
Cl    1.9464076    0.5723826   -1.3332104 
Si   -0.6429790   -0.1753548   -0.0293324 
Cl   -0.9520234   -1.5774080   -1.4506601 
Cl   -1.4379334    1.5920674   -0.6001072 
Cl   -1.4384157   -0.7698643    1.7300181
9
TScarbo(CCl4)	(PBE0-D3(BJ, ATM)(COSMO(CH2Cl2)/def2-TZVPD)
C     0.0000000    0.0000000    1.3373305 
Cl    0.0000000    0.0000000    3.5897258 
Cl   -1.6971997   -0.3036024    1.1941309 
Cl    1.1115272   -1.3180169    1.1941309 
Cl    0.5856725    1.6216193    1.1941309 
Si    0.0000000    0.0000000   -1.4150769 
Cl    1.8825233    0.3222126   -2.3756652 
Cl   -1.2203060    1.4692067   -2.3756652 
Cl   -0.6622173   -1.7914193   -2.3756652
5
CCl4 (PBE0-D3(BJ)(COSMO(CH2Cl2)/def2-TZVPD)
C    -0.0000033    0.0000013    0.0000036
Cl   -0.0000044   -0.0000028    1.7634902
Cl    1.6626208    0.0000009   -0.5878305
Cl   -0.8313069   -1.4398831   -0.5878276
Cl   -0.8313063    1.4398838   -0.5878317
5
SiCl4	(PBE0-D3(BJ)(COSMO(CH2Cl2)/def2-TZVPD)
Si   -0.0000072    0.0000019    0.0000001
Cl    0.0000277   -0.0000025    2.0226422
Cl    1.9069786   -0.0000002   -0.6741834
Cl   -0.9534992   -1.6514752   -0.6742258
Cl   -0.9534999    1.6514760   -0.6742292
4
CCl3- 	(PBE0-D3(BJ)(COSMO(CH2Cl2)/def2-TZVPD)
C    -0.1473573    0.2552475   -0.1042042
Cl   -0.0604693    0.1047104    1.7436144
Cl    1.6237258    0.1047073   -0.6382087
Cl   -0.9025391   -1.3538302   -0.6381975
9
TShalo(CCl4)	(PBE0-D3(BJ)(COSMO(CH2Cl2)/def2-TZVPD)
C    -2.3767786   -0.0316369    0.0120391
Cl   -0.3987950    0.0029486    0.0109568
Cl   -2.9703886    0.9457085   -1.3315146
Cl   -2.9635480    0.6279998    1.5395901
Cl   -2.9230285   -1.6991861   -0.1711927
Cl    3.1756718   -1.4623997    1.1506458
Si    2.1770698    0.0363109   -0.0031609
Cl    3.1219131   -0.2234951   -1.9041753
Cl    3.1578840    1.8037501    0.6968117
4
CH2Cl-	(PBE0-D3(BJ)(COSMO(CH2Cl2)/def2-TZVPD)
C    -0.0351007    0.0607946   -0.2748525 
Cl   -0.0235949    0.0409086    1.6105388 
H     1.0389242   -0.0607567   -0.4863301 
H    -0.4668685   -0.9301115   -0.4863523
9
TShalo(CH2Cl2)	(PBE0-D3(BJ)(COSMO(CH2Cl2)/def2-TZVPD)
C    -2.3462703    0.0173092    0.0179504 
Cl   -0.0154903   -0.0028049    0.0003019 
H    -2.7183743    0.6026414   -0.8237262 
H    -2.7073910    0.4050389    0.9712328 
Cl   -2.9858313   -1.6468014   -0.1612164 
Cl    3.0812548   -1.5479711    1.1456964 
Si    2.2104113   -0.0343627   -0.0199841 
Cl    3.0651931   -0.3056618   -1.9184985 
Cl    3.1082345    1.7265970    0.6885104

