73 cation 7 M06-2X/6-311+G(d,p) HF = -2954.88640 a.u. Si -0.93199000 -1.39156300 1.98807300 Si -1.45299500 -0.25706200 -0.01958200 Si -2.14312100 -1.57549600 -1.86112600 Si 2.95417800 -1.29712900 -0.92708100 Si 1.51863000 0.25558400 0.13974900 Si 1.04687900 -0.20946300 2.41531900 C -0.58562700 -3.20273800 1.60026900 C -2.32329900 -1.22465800 3.24459600 Si -2.72174400 1.74687100 0.11715600 C -3.68467100 -2.49612700 -1.30602300 C -0.78120400 -2.79684500 -2.27956300 H -1.05392800 -3.36213300 -3.17570400 H -0.63202900 -3.51313800 -1.46821800 Si 1.84335500 2.41931000 -0.76550200 C 0.74368500 1.38012300 3.37518900 C 2.45300400 -1.20755800 3.17201900 H 3.37996300 -0.62919100 3.19523800 H 2.63726500 -2.13301400 2.62205000 H 2.20529400 -1.47464100 4.20287900 H -0.05335700 1.97460600 2.92450900 H 1.64742200 1.99300200 3.41552900 H 0.45165600 1.14712500 4.40285900 H -3.25830600 -1.63110000 2.85009200 H -2.49345800 -0.18571900 3.53163500 H -2.07443000 -1.78615400 4.14889800 H -1.47880900 -3.69703200 1.20960800 H 0.21336900 -3.31191200 0.86404300 H -0.28151800 -3.73155900 2.50774900 C -2.41391800 2.92518300 -1.31079100 C -4.45065300 1.00830200 -0.03004100 C -2.59528500 2.63902800 1.76517000 H -2.72944200 1.95932500 2.60928800 H -1.65564400 3.17534200 1.90102800 H -3.40022700 3.37960000 1.81222400 H -4.63506900 0.22791800 0.71385400 H -5.19215400 1.79656200 0.13160300 H -4.62832600 0.58624000 -1.02209000 H -1.46193700 3.45245900 -1.22814100 H -2.44313400 2.41461400 -2.27596300 H -3.20907600 3.67768400 -1.30964900 C 1.03602700 3.70017500 0.34293700 C 3.68585000 2.74875400 -0.91310700 C 1.04516200 2.36475200 -2.46714500 H 0.01044800 2.01663000 -2.42189800 H 1.59797600 1.70017400 -3.13559600 H 1.04051800 3.36203300 -2.91736900 H 4.19187200 2.70575400 0.05416200 H 4.17179900 2.04058500 -1.58812600 H 3.83950300 3.75203400 -1.32174200 H 1.55264400 3.77546500 1.30272300 H 1.06762200 4.68525800 -0.13234200 H -0.00961700 3.45941800 0.54124200 H 0.16833100 -2.29502500 -2.48141100 H -3.47780100 -3.13236300 -0.44154500 H -4.03213700 -3.14451800 -2.11592200 H -4.50391900 -1.82362300 -1.04558300 C -2.49478800 -0.44895300 -3.32128600 H -1.61573500 0.14178700 -3.59379100 H -2.77589500 -1.04632800 -4.19367800 H -3.31780200 0.23946600 -3.11466200 C 2.59196600 -3.10820000 -0.59700100 H 2.56850900 -3.33017500 0.47222700 H 1.65949900 -3.44988000 -1.04694000 H 3.40363400 -3.69882600 -1.03423200 C 3.01466800 -0.93664400 -2.77022100 H 3.66995200 -1.65984300 -3.26472000 H 2.03242100 -1.00014200 -3.24381000 H 3.41980800 0.05996500 -2.96317800 C 4.59461900 -0.85824100 -0.11202900 H 4.59420500 -1.11827400 0.94942200 H 5.39451900 -1.43213300 -0.59037200 H 4.84778000 0.19981000 -0.20694900 H 0.04983900 0.07102100 -0.60511700 73 cation 7 B3LYP/6-311+G(d,p) HF = -2955.56376 a.u. Si -1.06207700 -0.84035600 2.24585700 Si -1.56223900 -0.14127900 0.00252600 Si -2.50780100 -1.73481900 -1.54070900 Si 2.69678100 -1.82473800 -0.82605000 Si 1.58860300 0.14357400 0.02213900 Si 1.13388100 0.06609100 2.38108100 C -1.07642700 -2.72894300 2.39338700 C -2.29158500 -0.12278900 3.49536100 Si -2.58335500 2.03256300 -0.24479200 C -4.18293100 -2.18075300 -0.78290500 C -1.47329500 -3.30183700 -1.70774300 H -1.99688100 -3.99561300 -2.37444000 H -1.33707400 -3.81028200 -0.75069200 Si 2.34085300 2.15704500 -1.07852100 C 1.16689200 1.78472500 3.17675300 C 2.38612800 -1.03465900 3.28195900 H 3.40151000 -0.63801100 3.19211100 H 2.38825400 -2.06341000 2.91742700 H 2.14248700 -1.06181800 4.34869700 H 0.45412000 2.47811200 2.72803800 H 2.16406500 2.22861900 3.10736500 H 0.92222400 1.69878900 4.24013000 H -3.31293900 -0.45409000 3.28642400 H -2.28389100 0.96827100 3.51671200 H -2.03533200 -0.47590700 4.49915200 H -2.07735000 -3.12776300 2.20497700 H -0.38235200 -3.21344700 1.70476500 H -0.79477500 -3.02071800 3.40993500 C -2.14354700 2.80454400 -1.90982400 C -4.44199400 1.68635000 -0.17300000 C -2.13324600 3.21101100 1.15838600 H -2.46648700 2.83436800 2.12804900 H -1.06271300 3.41415400 1.22006300 H -2.63735900 4.16898400 0.99067700 H -4.74253400 1.17875400 0.74742300 H -4.97579300 2.64239000 -0.20515900 H -4.78873400 1.09166600 -1.02113100 H -1.08766000 3.07422600 -1.97843600 H -2.37962600 2.14579400 -2.74829800 H -2.72376200 3.72439400 -2.03992800 C 1.65252000 3.71124900 -0.26034100 C 4.22515100 2.17764300 -0.92682000 C 1.84516200 2.09269400 -2.89939400 H 0.76400800 2.02112400 -3.04022500 H 2.30719700 1.24971600 -3.41847500 H 2.18057200 3.00836600 -3.39820300 H 4.57217900 2.08244900 0.10529300 H 4.69930000 1.39363500 -1.52099500 H 4.59111100 3.13842900 -1.30496500 H 1.92903000 3.77672800 0.79448500 H 2.07259300 4.58835300 -0.76445800 H 0.56616700 3.78586000 -0.33340500 H -0.49073800 -3.11229700 -2.14511100 H -4.07550500 -2.67571100 0.18615400 H -4.69651900 -2.88108200 -1.45058800 H -4.83738700 -1.31648400 -0.65148200 C -2.73017600 -0.94365400 -3.23979500 H -1.77848400 -0.62617300 -3.67445400 H -3.17327300 -1.67610500 -3.92304500 H -3.39649800 -0.07823800 -3.21388600 C 2.03802100 -3.42477300 -0.07388700 H 2.11373300 -3.42669400 1.01563800 H 1.00348700 -3.63234100 -0.34905600 H 2.64630100 -4.25797600 -0.44260100 C 2.59754500 -1.89677300 -2.70938200 H 3.09702300 -2.80496700 -3.06304300 H 1.56912700 -1.92375900 -3.07815000 H 3.09936000 -1.04632000 -3.17675600 C 4.49352800 -1.61062000 -0.27199200 H 4.58696500 -1.55327800 0.81552400 H 5.06262200 -2.48737900 -0.60018500 H 4.97417300 -0.72977400 -0.70124200 H 0.01053800 0.04280400 -0.55666400 73 cation 7 B3LYP(D3)/6-311+G(d,p) HF = -2955.64993 a.u. Si -1.01664900 -1.02864200 2.16553100 Si -1.50389400 -0.18226800 -0.00942800 Si -2.41659600 -1.65772800 -1.65113900 Si 2.74878700 -1.67937400 -0.87412000 Si 1.56064700 0.17919200 0.04625300 Si 1.11951700 -0.03209600 2.38413200 C -0.94297600 -2.91938400 2.14007000 C -2.31086400 -0.45884900 3.42169700 Si -2.57007800 1.95642800 -0.08428900 C -4.00178800 -2.30725000 -0.85505800 C -1.26388400 -3.09574300 -2.03454200 H -1.72996100 -3.73381500 -2.79257400 H -1.08538800 -3.71155100 -1.15024100 Si 2.17428400 2.23961600 -0.99904500 C 1.06964900 1.64852000 3.24888300 C 2.43169400 -1.12402200 3.20067000 H 3.42640900 -0.67698300 3.11803900 H 2.46908800 -2.12478300 2.76636300 H 2.20788000 -1.23092000 4.26646900 H 0.32202700 2.31738700 2.82106400 H 2.04305700 2.14424800 3.19531100 H 0.82803600 1.50935700 4.30707100 H -3.31323500 -0.79204800 3.13737100 H -2.32875000 0.62668200 3.53293000 H -2.08735300 -0.89134900 4.40167600 H -1.93622400 -3.33885700 1.95612100 H -0.26581500 -3.30240100 1.37515100 H -0.60054700 -3.29413800 3.10933800 C -2.20238000 2.86937400 -1.69174200 C -4.40243600 1.49468800 -0.01346900 C -2.14618400 3.04317100 1.39561300 H -2.42284400 2.57146100 2.34080700 H -1.08720700 3.30073700 1.43831100 H -2.70790000 3.98020900 1.31921000 H -4.64816000 0.88908600 0.86310800 H -4.99807000 2.41173300 0.04499600 H -4.72184100 0.95135100 -0.90585600 H -1.17955400 3.24802300 -1.72842900 H -2.36571200 2.24124300 -2.56998100 H -2.87280300 3.73174700 -1.77094900 C 1.48867800 3.72484000 -0.06378700 C 4.06082000 2.30385300 -0.98696600 C 1.53606300 2.19697900 -2.77429200 H 0.45420100 2.05596000 -2.82349500 H 2.00636700 1.39403900 -3.34683200 H 1.76950200 3.14250300 -3.27470300 H 4.47997200 2.18633000 0.01583700 H 4.49771600 1.53950100 -1.63346500 H 4.38421600 3.27906100 -1.36586200 H 1.79062100 3.72041700 0.98634800 H 1.87681800 4.64300600 -0.51705600 H 0.39983500 3.77668100 -0.10449500 H -0.30165700 -2.76446200 -2.43067400 H -3.78559100 -2.90307600 0.03613500 H -4.52611500 -2.95462100 -1.56576600 H -4.68708600 -1.50528400 -0.57153300 C -2.79122400 -0.68350200 -3.22119700 H -1.89222500 -0.22264300 -3.63974400 H -3.20285800 -1.35556600 -3.98122700 H -3.52743000 0.10447400 -3.04493800 C 2.11126800 -3.34360200 -0.26438300 H 2.11641600 -3.40344700 0.82603400 H 1.10594000 -3.56820200 -0.61983500 H 2.77541500 -4.13009600 -0.63830700 C 2.72245900 -1.59380000 -2.75733000 H 3.24012000 -2.46348700 -3.17469900 H 1.70538500 -1.59043100 -3.15775000 H 3.23188200 -0.69931800 -3.12482700 C 4.50091800 -1.43357400 -0.20911000 H 4.52668500 -1.49760700 0.88183500 H 5.14249900 -2.23076400 -0.59951900 H 4.94175500 -0.47991900 -0.50517700 H 0.02935200 0.03853000 -0.60245700 73 cation 8 M06-2X/6-311+G(d,p) HF = -2954.89805 a.u. Si 1.22937000 -0.11485900 -0.16117600 Si -1.13378300 0.11092600 -0.03038300 Si -1.25912400 0.56881000 2.27248600 Si 1.49749000 -0.61513100 2.10665000 H 0.31428000 0.35318900 2.73587900 Si 2.34871200 1.95201800 -0.39286100 Si 2.11074700 -1.88392300 -1.46995000 Si -2.46655200 -1.80879100 -0.44184500 Si -2.08145600 1.86732000 -1.30921100 C 4.19297800 1.67466000 -0.13415700 H 4.64552600 1.19034500 -1.00146400 H 4.68581200 2.64315200 -0.00386400 H 4.41795000 1.07007900 0.74766300 C 1.70479600 3.11813400 0.94212900 H 1.82165700 2.69826600 1.94550600 H 2.25979000 4.06072400 0.91537300 H 0.65017200 3.35286400 0.79089600 C 2.07551400 2.68054200 -2.10377000 H 1.02335500 2.87447400 -2.31728500 H 2.61462600 3.62878900 -2.19043000 H 2.45787700 2.01272900 -2.88010200 C 0.85191300 -2.34398100 -2.78388500 H 1.29047200 -3.05296500 -3.49213400 H -0.03039700 -2.81513900 -2.34609700 H 0.52621600 -1.46555100 -3.34791600 C 3.70080100 -1.27898000 -2.26633800 H 4.07236200 -2.03269200 -2.96690400 H 3.55480100 -0.35044200 -2.82346000 H 4.47891100 -1.11063400 -1.51803900 C 2.50857800 -3.35982400 -0.36916100 H 2.90493000 -4.17589100 -0.98086200 H 3.27722400 -3.10502200 0.36693500 H 1.63634500 -3.74278400 0.16488900 C -1.55161800 3.59804900 -0.79279400 H -1.74166300 3.79299600 0.26564400 H -0.50300900 3.81137000 -1.00174300 H -2.14928600 4.31381700 -1.36672500 C -1.59724000 1.54255600 -3.09835600 H -1.90223600 2.38343800 -3.72835500 H -0.51781900 1.41564800 -3.21245300 H -2.08255700 0.64346100 -3.48376200 C -3.95067500 1.77182200 -1.10222000 H -4.24919100 1.91138400 -0.05928200 H -4.41920600 2.57022100 -1.68580100 H -4.36447700 0.82336700 -1.45010000 C -2.86889000 -1.85901800 -2.28084100 H -1.98488900 -1.82155900 -2.91923900 H -3.40282200 -2.78840700 -2.50196600 H -3.52489800 -1.03191900 -2.56231100 C -4.08184100 -1.63231600 0.51443700 H -4.52087800 -0.63690200 0.41651100 H -4.80877800 -2.35096000 0.12310800 H -3.95144900 -1.84916000 1.57643700 C -1.63344000 -3.41219600 0.09445800 H -2.13971800 -4.25899000 -0.37892700 H -0.57805500 -3.46322500 -0.18111000 H -1.71585500 -3.55374500 1.17535000 C 2.94058700 -0.00194500 3.12265300 H 3.82060400 -0.59638400 2.85299900 H 3.17935000 1.04577500 2.93819900 H 2.75996700 -0.14451300 4.19028500 C 0.93109900 -2.28888200 2.71640700 H 0.11874300 -2.69909700 2.11552500 H 1.77618800 -2.98061500 2.64391300 H 0.62271500 -2.25133100 3.76409500 C -2.10070800 -0.64822300 3.41487100 H -1.74762000 -0.52954600 4.44215000 H -3.17488400 -0.43661000 3.40947800 H -1.96183600 -1.68588000 3.10782900 C -1.48772800 2.31445200 2.89562800 H -2.49172900 2.64776000 2.61125000 H -1.41829700 2.35408700 3.98485700 H -0.76873700 3.01374600 2.46925800 73 cation 8 B3LYP/6-311+G(d,p) HF = -2955.56707 a.u. Si -1.24027200 0.14515100 -0.08622900 Si 1.18002100 -0.12350800 -0.03456300 Si 1.32753400 -0.74165200 2.26493400 Si -1.46814700 0.55257100 2.24156600 H -0.18724500 -0.33526700 2.78865100 Si -2.50821300 -1.86600300 -0.50441900 Si -2.12024100 2.00143700 -1.37047700 Si 2.57479200 1.82711400 -0.36312400 Si 2.11254800 -1.85540500 -1.43829600 C -4.33764200 -1.53653800 -0.14846900 H -4.77346500 -0.80820600 -0.83331300 H -4.88846800 -2.47519300 -0.27510300 H -4.51796100 -1.19321900 0.87320700 C -1.97246400 -3.29489100 0.61759500 H -2.16483600 -3.08677000 1.67374300 H -2.55434000 -4.18568000 0.35707600 H -0.91865900 -3.55209000 0.50593000 C -2.31812200 -2.37426100 -2.31465300 H -1.29465700 -2.66140800 -2.56405300 H -2.95979600 -3.23827900 -2.51750600 H -2.61923700 -1.57729500 -2.99942000 C -0.95237900 2.36454600 -2.80856300 H -1.40660800 3.12008100 -3.45822900 H 0.00725900 2.75798000 -2.46965900 H -0.76142400 1.47794800 -3.41890000 C -3.82096000 1.57663300 -2.07638200 H -4.15621200 2.42226500 -2.68706700 H -3.81041700 0.69551400 -2.72195800 H -4.57083200 1.42272000 -1.29719600 C -2.32976200 3.54841500 -0.29975900 H -2.66015100 4.37549100 -0.93753900 H -3.09990800 3.40779200 0.46426400 H -1.41127100 3.86690900 0.19693800 C 1.49742300 -3.59800300 -1.04099600 H 1.69605300 -3.89127400 -0.00756300 H 0.43194700 -3.72810000 -1.23583900 H 2.03264600 -4.30371400 -1.68579000 C 1.68184700 -1.44774300 -3.23279600 H 2.10961400 -2.21218700 -3.89028000 H 0.60258700 -1.43597900 -3.40393500 H 2.08238300 -0.48190200 -3.54675300 C 3.99236500 -1.86138400 -1.21546800 H 4.28901500 -2.07411200 -0.18432100 H 4.41751400 -2.65223400 -1.84299100 H 4.46169900 -0.92231200 -1.51544100 C 2.98802200 2.00527800 -2.20075600 H 2.10780100 2.03935600 -2.84515900 H 3.53796300 2.94167900 -2.34463200 H 3.63183300 1.19623600 -2.55364400 C 4.20390400 1.59756300 0.57567900 H 4.68676600 0.64087500 0.36454600 H 4.89727700 2.38665300 0.26467700 H 4.07994400 1.68685700 1.65677400 C 1.77392200 3.42948700 0.24336100 H 2.43530300 4.26867000 0.00242800 H 0.81101400 3.62716900 -0.23120000 H 1.63045300 3.43748600 1.32695700 C -2.82908400 -0.22929500 3.27497400 H -3.77008800 0.29375800 3.07060300 H -2.98233900 -1.28561000 3.05156300 H -2.62029300 -0.12244600 4.34278400 C -1.01836600 2.23284000 2.94843600 H -0.16806300 2.69202300 2.44437700 H -1.87398500 2.90428900 2.82372900 H -0.80629500 2.16696500 4.01891500 C 2.34461700 0.25365500 3.49191700 H 2.07386000 -0.00624100 4.51889200 H 3.40346700 0.00831900 3.35885300 H 2.23602900 1.33150800 3.36230900 C 1.31333500 -2.55212500 2.76327400 H 2.29536100 -2.98413600 2.54033600 H 1.14301500 -2.66229000 3.83750000 H 0.56351200 -3.13354100 2.22658700 73 cation 8 B3LYP(D3)/6-311+G(d,p) HF = -2955.65766 a.u. Si 1.23142000 -0.15137100 -0.09653600 Si -1.15697500 0.13425700 -0.02415900 Si -1.29101500 0.71831500 2.27057000 Si 1.46057100 -0.58958000 2.20763900 H 0.23653000 0.35509400 2.78569000 Si 2.47594100 1.85498400 -0.47071500 Si 2.05552600 -1.98786100 -1.40001200 Si -2.55259500 -1.78416900 -0.38020100 Si -2.04254000 1.87730900 -1.40656500 C 4.30294800 1.50004700 -0.14459100 H 4.72721300 0.82733100 -0.89104900 H 4.86125400 2.44115300 -0.19201900 H 4.47734100 1.06660700 0.84341700 C 1.92961600 3.22311700 0.71598600 H 2.13218000 2.96543000 1.75916700 H 2.48947400 4.13797700 0.49532300 H 0.86970500 3.45784000 0.62059800 C 2.25571500 2.41233900 -2.25963800 H 1.22656900 2.70009900 -2.48040300 H 2.89279200 3.28065100 -2.45669200 H 2.54309700 1.62637200 -2.96310200 C 0.81685300 -2.35164200 -2.77501700 H 1.25706500 -3.05714900 -3.48699800 H -0.09737200 -2.80228100 -2.38630700 H 0.54397700 -1.44826300 -3.32720600 C 3.71924500 -1.53567600 -2.16679300 H 4.04257400 -2.35877100 -2.81286900 H 3.67017900 -0.63448400 -2.78262300 H 4.49171200 -1.39111500 -1.40797100 C 2.30903200 -3.51494100 -0.31426900 H 2.62089000 -4.35678100 -0.94129500 H 3.10192900 -3.34861800 0.42118800 H 1.40700600 -3.81865700 0.22041500 C -1.42128500 3.60583400 -0.97052400 H -1.59769100 3.86016700 0.07730600 H -0.36043800 3.74219200 -1.18355200 H -1.97163300 4.33117500 -1.57935600 C -1.57490900 1.46237500 -3.18790900 H -1.93419500 2.24945600 -3.85886300 H -0.49254100 1.38657800 -3.31652000 H -2.01865300 0.51933600 -3.51266300 C -3.92157000 1.87663500 -1.20126400 H -4.21842400 2.07833400 -0.16773400 H -4.35298700 2.66633800 -1.82520900 H -4.37649400 0.93184500 -1.50492900 C -2.97224200 -1.89929900 -2.21889600 H -2.09332200 -1.89513000 -2.86508000 H -3.51385100 -2.83390400 -2.39889800 H -3.62428900 -1.07994400 -2.53024100 C -4.16573900 -1.54230300 0.57836300 H -4.59313400 -0.54712300 0.43535000 H -4.90309700 -2.26958100 0.22252900 H -4.03500700 -1.70991300 1.64930500 C -1.75680100 -3.39959800 0.19120300 H -2.38225100 -4.23869000 -0.13094700 H -0.76063300 -3.55350400 -0.22616600 H -1.68558600 -3.45317800 1.28061500 C 2.87258800 0.11279000 3.22336000 H 3.78653500 -0.43970400 2.97764800 H 3.05664700 1.16712700 3.01356400 H 2.68943600 -0.00898900 4.29404200 C 0.92422900 -2.25889000 2.87143000 H 0.04191700 -2.64451800 2.36088200 H 1.73542400 -2.97520800 2.70794400 H 0.72744000 -2.21632700 3.94573000 C -2.26615200 -0.34081900 3.47318300 H -1.99809000 -0.10465500 4.50643300 H -3.33310700 -0.12947500 3.34923600 H -2.11665500 -1.40870300 3.30453400 C -1.32442200 2.52333400 2.77445400 H -2.29307000 2.94749000 2.48753900 H -1.21735200 2.63562900 3.85628100 H -0.54629900 3.10423700 2.27920800 73 cation 14 M06-2X/6-311+G(d,p) HF = -2954.89189 a.u. Si -1.75218700 0.00217900 -0.03255700 Si -0.35398000 -0.27783400 1.82178400 Si 3.13240300 1.99845400 0.04826600 Si 1.86788100 0.01693500 -0.21911500 Si -0.02820100 0.04993000 -1.63771900 Si 3.20239500 -1.93470100 -0.03319100 C 0.01666700 -1.45818000 -2.76599500 C -0.00894500 1.61924300 -2.68387200 H 0.90392900 1.67048600 -3.28332200 H -0.07216400 2.52383200 -2.07474700 H -0.85546700 1.61450800 -3.37550700 H 0.09978000 -2.38452200 -2.19610700 H 0.86568700 -1.40078800 -3.45303600 H -0.89490400 -1.50671000 -3.36860200 C 2.32694400 -3.45247500 -0.71045300 C 4.73971700 -1.56590500 -1.05018200 C 3.64553800 -2.15351500 1.77849300 H 2.78092700 -2.45382200 2.37361400 H 4.05673200 -1.23656800 2.20708200 H 4.40286100 -2.93663400 1.87922700 H 4.49921400 -1.33143400 -2.09035500 H 5.30670200 -0.73030200 -0.63213100 H 5.39530300 -2.44177300 -1.05409900 H 2.22983500 -3.39985100 -1.79719900 H 2.91601700 -4.34371500 -0.47367400 H 1.32880800 -3.59576000 -0.28862600 C 1.99614700 3.44729600 0.41610600 H 1.38344700 3.70204500 -0.45169200 H 1.33234200 3.24945900 1.26134000 H 2.59375300 4.32906000 0.66628300 C 4.34253000 1.72986400 1.45918700 H 4.93769300 2.63500800 1.61220100 H 3.82863700 1.51041300 2.39870400 H 5.03486800 0.91104700 1.24894200 C 4.02631400 2.25588700 -1.58394700 H 3.32214700 2.42319700 -2.40262200 H 4.66678700 3.14027000 -1.51582200 H 4.66200100 1.40696000 -1.84541500 H 1.17703400 0.01894500 1.25897100 Si -3.19588200 -1.86486500 -0.15836100 Si -2.97132400 2.02547000 0.05474800 C -4.44000600 1.78875200 1.20306500 H -4.97596100 2.73572100 1.31759200 H -5.14678100 1.05674900 0.80409600 H -4.13326300 1.45887200 2.19903700 C -1.88792800 3.43273100 0.67269500 H -2.38717600 4.39000700 0.49551300 H -1.70243500 3.35592900 1.74645300 H -0.92512100 3.46086900 0.15728100 C -3.56066600 2.39168000 -1.69194700 H -4.06153700 1.53445100 -2.14801300 H -4.27341900 3.22156200 -1.67167500 H -2.72983000 2.68558800 -2.33677600 C -4.42832000 -1.50838700 -1.53196600 H -3.93070900 -1.32852400 -2.48846100 H -5.10204600 -2.36034500 -1.66195200 H -5.04228400 -0.63466500 -1.29846400 C -4.10164800 -2.04316300 1.48208800 H -4.61909900 -1.12436700 1.76602600 H -4.85409800 -2.83304000 1.39468000 H -3.43285000 -2.32357500 2.29943800 C -2.24385600 -3.44408100 -0.53047900 H -1.82290600 -3.43074000 -1.53762200 H -1.43332600 -3.61503400 0.18261100 H -2.92198900 -4.30057300 -0.46755700 C -0.08180700 -2.02365700 2.43593700 H 0.61741800 -2.04641900 3.27422600 H -1.03430800 -2.43721200 2.78087700 H 0.29244400 -2.67546800 1.64361200 C -0.32302100 0.97350900 3.20753600 H 0.46008200 0.74673000 3.93402500 H -0.17796100 1.98724000 2.83217300 H -1.28623600 0.94737400 3.72792100 73 cation 14 B3LYP/6-311+G(d,p) HF = -2955.57149 a.u. Si -1.77812500 0.00524600 -0.03828800 Si -0.39345300 -0.13929000 1.88402300 Si 3.23540800 2.01231500 0.04758500 Si 1.92785900 0.00382700 -0.19454400 Si 0.00425200 0.08793000 -1.63901500 Si 3.24023100 -2.01076700 -0.03178600 C 0.02192500 -1.35729300 -2.86254900 C 0.03933800 1.68405700 -2.66220900 H 0.92628100 1.70724300 -3.30247600 H 0.04028200 2.58686700 -2.04927700 H -0.83273400 1.72580000 -3.32134500 H 0.04438600 -2.33104800 -2.37326300 H 0.89176300 -1.28749600 -3.52289500 H -0.87030400 -1.31812100 -3.49503200 C 2.25034100 -3.53972800 -0.52370000 C 4.68935000 -1.78554100 -1.22300400 C 3.85656500 -2.18803000 1.74411600 H 3.03743700 -2.37186400 2.44434400 H 4.40522500 -1.30800700 2.08674000 H 4.53577600 -3.04495800 1.80656800 H 4.36105600 -1.62578200 -2.25366500 H 5.33742700 -0.95297200 -0.93880900 H 5.30198400 -2.69345000 -1.21501900 H 1.95463800 -3.51350600 -1.57481600 H 2.87426100 -4.42860800 -0.38107600 H 1.34942000 -3.67485700 0.07973000 C 2.15769400 3.49299800 0.50483200 H 1.36175500 3.67615100 -0.22023600 H 1.70425700 3.38388400 1.49303000 H 2.78450500 4.39081900 0.53459900 C 4.55632700 1.76976600 1.37434200 H 5.13801600 2.69267500 1.47295200 H 4.12336100 1.55260600 2.35461200 H 5.25760300 0.96887000 1.12741500 C 4.03390900 2.28837400 -1.64273300 H 3.29237700 2.49152400 -2.41945600 H 4.69592500 3.15920200 -1.58755700 H 4.64015000 1.43825600 -1.96483400 H 1.14759700 -0.04216800 1.25051600 Si -3.16208400 -1.96434200 -0.13841700 Si -3.12426600 2.00173200 -0.01245000 C -4.51370700 1.81063300 1.25496500 H -5.10705200 2.73098000 1.28050100 H -5.19315500 0.99277400 1.00302700 H -4.13800800 1.63789700 2.26726700 C -2.11394800 3.54060200 0.42262000 H -2.75632000 4.42287400 0.32855800 H -1.74410100 3.52010100 1.45040200 H -1.26194400 3.68830300 -0.24503200 C -3.86454600 2.22548200 -1.73693300 H -4.44920500 1.36082100 -2.05868700 H -4.53426400 3.09213100 -1.73228500 H -3.09529800 2.41194600 -2.49012000 C -4.38065700 -1.76180300 -1.56876300 H -3.87698100 -1.60776400 -2.52688300 H -4.98616500 -2.66992000 -1.65906400 H -5.06744500 -0.92680600 -1.40938300 C -4.11541000 -2.13317900 1.48727600 H -4.69880200 -1.24151100 1.72704800 H -4.81509300 -2.97222300 1.40841100 H -3.45579200 -2.34360300 2.33361500 C -2.15333000 -3.54149600 -0.40821100 H -1.62628800 -3.54090600 -1.36456700 H -1.42340600 -3.71637900 0.38598700 H -2.83490300 -4.39910000 -0.41306100 C -0.22399900 -1.77868700 2.78761800 H 0.60875500 -1.75724100 3.49519700 H -1.13866800 -1.95680300 3.36367200 H -0.09116700 -2.62434000 2.11144300 C -0.28484100 1.28342500 3.10594300 H 0.53802500 1.14079200 3.81108300 H -0.16828400 2.25024000 2.61530700 H -1.21444500 1.31609100 3.68565400 73 cation 14 B3LYP(D3)/6-311+G(d,p) HF = -2955.65545 a.u. Si -1.75107800 0.00716500 -0.03105500 Si -0.35461900 -0.18897900 1.85955200 Si 3.19114600 2.00003100 0.04993300 Si 1.90048400 0.01193300 -0.21820600 Si -0.00971100 0.10905600 -1.65031300 Si 3.17788900 -1.99823300 -0.03933500 C 0.00614900 -1.33208300 -2.87422200 C 0.01731600 1.72545900 -2.63704100 H 0.93812500 1.80349100 -3.22242900 H -0.05645800 2.60806700 -1.99949300 H -0.81930000 1.74678200 -3.34113200 H 0.05178600 -2.30067700 -2.37678700 H 0.86377600 -1.25285000 -3.54905500 H -0.89955100 -1.30795900 -3.48775800 C 2.18263700 -3.49381300 -0.60937100 C 4.67928800 -1.73651700 -1.15151900 C 3.70148000 -2.18996800 1.76219700 H 2.84694400 -2.40034600 2.40999300 H 4.20414100 -1.29557800 2.13827300 H 4.39938900 -3.02840800 1.85548700 H 4.39479700 -1.54903800 -2.19054200 H 5.29111500 -0.89800400 -0.80913900 H 5.30831300 -2.63254600 -1.13928400 H 1.97777200 -3.45088400 -1.68145000 H 2.75345300 -4.40819200 -0.41757200 H 1.22727700 -3.58580200 -0.08662600 C 2.06836000 3.45969400 0.45478300 H 1.34811300 3.65121200 -0.34354900 H 1.51635000 3.30759100 1.38541100 H 2.67338300 4.36408700 0.57658400 C 4.44856600 1.73595700 1.42984300 H 5.04544500 2.64419000 1.56299400 H 3.96556400 1.51657300 2.38609600 H 5.13833900 0.91909200 1.20220100 C 4.04998700 2.26035300 -1.60995700 H 3.33122800 2.43698500 -2.41456900 H 4.70111000 3.13871500 -1.55102200 H 4.67279000 1.40657400 -1.88909700 H 1.17228000 -0.00608800 1.24873800 Si -3.13644800 -1.93335300 -0.15095200 Si -3.05947500 2.00334800 0.03000000 C -4.51134900 1.75159300 1.20975500 H -5.09130200 2.67744600 1.28405300 H -5.18617700 0.96855200 0.85510800 H -4.18414500 1.48559600 2.21876800 C -2.03809700 3.48751100 0.59774500 H -2.61801400 4.40409300 0.44746400 H -1.79427800 3.42798200 1.66096900 H -1.10579800 3.59345100 0.03849200 C -3.69526800 2.30116200 -1.72165900 H -4.22299800 1.43106900 -2.11986200 H -4.39457000 3.14365600 -1.72247300 H -2.88049600 2.54661600 -2.40653700 C -4.35903400 -1.67511600 -1.56565700 H -3.85152500 -1.50212800 -2.51874300 H -4.98568500 -2.56550300 -1.68078100 H -5.02263200 -0.82716800 -1.37633200 C -4.06887900 -2.11206200 1.48314300 H -4.62262600 -1.20695900 1.74276300 H -4.79070700 -2.93175500 1.40413400 H -3.39870300 -2.35010500 2.31392100 C -2.12141000 -3.49665500 -0.45861500 H -1.62983900 -3.48049300 -1.43341700 H -1.35886900 -3.65302200 0.30841900 H -2.78546200 -4.36725500 -0.43974900 C -0.14163600 -1.87825100 2.64826100 H 0.63786700 -1.86529500 3.41368000 H -1.08128900 -2.16438100 3.13164400 H 0.09769700 -2.64715000 1.91212200 C -0.27710600 1.18105600 3.13854800 H 0.53109300 1.01284300 3.85466600 H -0.14726800 2.16141800 2.67867600 H -1.22112400 1.19804700 3.69460300