94
compound 3-   M062X(SCIPCM)/6-311+g(d,p)  E=-2707.974417a.u
    Si                 0.36767200    0.59526300    0.03424500
     Si                -1.67788100    1.70958900    0.27322700
     C                  1.95947200    1.46668300    0.06918200
     C                  1.05631000   -1.08475700   -0.02368600
     N                 -2.84988000    0.48025500    1.12067700
     N                 -2.91460900    0.95300800   -0.95698000
     C                 -3.60238500    0.37225100    0.02457500
     Si                 2.31743200    3.24389100    0.44611900
     C                  2.94045500    0.43823900   -0.01726700
     Si                 0.15103900   -2.66591900   -0.28009700
     C                  2.46536700   -0.89915000   -0.03478900
     C                 -3.11197900    0.08721800    2.51013900
     C                 -3.29637500    1.28147600   -2.33544900
     C                 -4.98734900   -0.17070700   -0.06185100
     C                  0.94216100    4.02650600    1.48362000
     C                  2.48577600    4.34852100   -1.08713000
     C                  3.88361100    3.48702200    1.48891000
     C                  4.39175000    0.74326000   -0.10415600
     C                 -1.57396400   -2.26460900   -0.93692000
     C                  0.96394500   -3.82448900   -1.53824900
     C                 -0.15532400   -3.68865400    1.29263000
     C                  3.38877800   -2.06237500   -0.08630900
     C                 -1.77047700    0.18014000    3.24234000
     C                 -3.62559000   -1.35516600    2.59992000
     C                 -4.11584200    1.04777200    3.16114400
     C                 -1.98608800    1.55364500   -3.07969100
     C                 -4.03315000    0.12750500   -3.02651100
     C                 -4.16892200    2.54372900   -2.35645200
     C                 -5.20972700   -1.50852400   -0.38929200
     C                 -6.07232400    0.67423600    0.16889800
     H                 -0.01422500    4.05560800    0.95808200
     H                  0.79111900    3.45665700    2.40567600
     H                  1.22071400    5.05125500    1.75322700
     H                  2.60583700    5.39716400   -0.79589100
     H                  3.34617100    4.06775100   -1.69960200
     H                  1.58828400    4.26795100   -1.70770500
     H                  3.85751400    2.82722600    2.36174400
     H                  4.80491500    3.27624700    0.94161200
     H                  3.92358800    4.52146600    1.84710000
     C                  4.88009800    1.53196900   -1.15352400
     C                  5.30889600    0.29141500    0.85277200
     H                 -2.07953300   -1.59373700   -0.23693300
     H                 -1.51456900   -1.74960600   -1.89947200
     H                 -2.17429300   -3.17295500   -1.05736400
     H                  1.19014400   -3.28046100   -2.45984100
     H                  1.90008400   -4.24695900   -1.16448000
     H                  0.28705500   -4.64965300   -1.78454400
     H                  0.75713500   -4.17383800    1.64777200
     H                 -0.53416900   -3.05165400    2.09775400
     H                 -0.89743800   -4.47119000    1.10063700
     C                  4.28811400   -2.25361000   -1.14297200
     C                  3.35198000   -3.03359700    0.92220600
     H                 -1.05179700   -0.52784100    2.82371700
     H                 -1.34314200    1.18282000    3.14625300
     H                 -1.91193700   -0.03660500    4.30399000
     H                 -4.65086200   -1.44609900    2.23903200
     H                 -2.98509600   -2.02375400    2.01817100
     H                 -3.60481500   -1.67960900    3.64369200
     H                 -3.75000600    2.07490400    3.09246100
     H                 -5.08845900    0.98594500    2.66859400
     H                 -4.25076900    0.79308700    4.21618300
     H                 -1.42374000    2.35450700   -2.59110500
     H                 -1.35666800    0.66100900   -3.08798600
     H                 -2.19537100    1.85598400   -4.10872800
     H                 -3.50262200   -0.81471100   -2.86984200
     H                 -5.05645400    0.01851600   -2.66466800
     H                 -4.07559200    0.32845300   -4.10017600
     H                 -5.11230800    2.36740000   -1.83430400
     H                 -3.64567900    3.36853500   -1.86804500
     H                 -4.39603300    2.82930700   -3.38767400
     H                 -4.36087300   -2.15755200   -0.57272200
     C                 -6.50807400   -1.99461200   -0.48490000
     C                 -7.37221700    0.18641200    0.07013400
     H                 -5.89405100    1.71342200    0.42454700
     H                  4.17965900    1.87058200   -1.90936000
     C                  6.22406900    1.88177400   -1.23225000
     C                  6.65389800    0.63629500    0.77899200
     H                  4.94711600   -0.31979100    1.67268600
     H                  4.33603300   -1.50692500   -1.92845400
     C                  5.09655000   -3.38350900   -1.20290000
     C                  4.15760200   -4.16643200    0.86718800
     H                  2.67929800   -2.88046700    1.75925700
     H                 -6.67580300   -3.03431800   -0.73987600
     C                 -7.59096300   -1.14815900   -0.25711300
     H                 -8.21144100    0.84817300    0.24902200
     H                  6.57500000    2.49842200   -2.05299700
     C                  7.11918300    1.43900400   -0.26116800
     H                  7.34204700    0.28491600    1.54034200
     H                  5.77674600   -3.51413700   -2.03777000
     C                  5.03177400   -4.35076900   -0.20135700
     H                  4.10698800   -4.90394100    1.66130500
     H                 -8.60268300   -1.52866900   -0.33450200
     H                  8.16686200    1.71231600   -0.31563900
     H                  5.65967000   -5.23322200   -0.25026900

94    
compound 3-   M062X/6-311+g(d,p)  E=-2707.943387a.u    
     Si                -0.29651900   -0.70111600    1.54439200
      Si                 1.47891000   -1.78346500    0.41129600
      C                 -1.71783800   -1.50595400    0.65585900
      C                 -0.88420900    1.00489200    1.09315400
      N                  3.10608100   -0.88321300    0.85540000
      N                  2.04237300   -0.61556800   -0.97441800
      C                  3.19482700   -0.34805200   -0.36447900
      Si                -2.07725300   -3.32743500    0.63020000
      C                 -2.56453900   -0.48970000    0.21175800
      Si                -0.03803900    2.57674600    1.56814000
      C                 -2.13149000    0.85861500    0.48644000
      C                  4.14415600   -1.14567500    1.85411000
      C                  1.46339000   -0.09756100   -2.21743300
      C                  4.40281800    0.26401100   -0.99114200
      C                 -1.11963700   -4.17956500    2.01799600
      C                 -1.54554800   -4.18480000   -0.97414000
      C                 -3.90502800   -3.73920300    0.91875800
      C                 -3.85442800   -0.75409900   -0.48256000
      C                  1.80904100    2.19703800    1.67519400
      C                 -0.24163200    4.00554600    0.33842100
      C                 -0.53970200    3.25988500    3.26482900
      C                 -2.99366000    2.02317200    0.14625200
      C                  3.39646000   -1.49516900    3.14460900
      C                  5.02592200    0.08507100    2.10354700
      C                  5.01521700   -2.33766200    1.43206000
      C                  0.13109200   -0.82795700   -2.41272400
      C                  1.17865400    1.40026300   -2.06477200
      C                  2.37057500   -0.35417200   -3.42816500
      C                  4.67817100    1.62582300   -0.87448500
      C                  5.27159100   -0.55154100   -1.71828500
      H                 -0.04409000   -4.02349600    1.89664600
      H                 -1.40957700   -3.77568500    2.99131800
      H                 -1.31416000   -5.25748200    2.01393300
      H                 -1.69908800   -5.26623500   -0.89400300
      H                 -2.11177400   -3.82763200   -1.83782900
      H                 -0.48159400   -4.00509200   -1.15428300
      H                 -4.27628000   -3.20710200    1.79950300
      H                 -4.53860400   -3.46263100    0.07248400
      H                 -4.01817900   -4.81408800    1.09732700
      C                 -3.86292400   -1.41138700   -1.71782600
      C                 -5.08510300   -0.38212600    0.07035700
      H                  1.99850900    1.43808100    2.44005900
      H                  2.13948300    1.77378100    0.72316100
      H                  2.40575700    3.08650100    1.90287100
      H                  0.09661500    3.72886300   -0.66335000
      H                 -1.28276100    4.32926400    0.26081800
      H                  0.35703900    4.86021000    0.67257700
      H                 -1.53323600    3.71432100    3.24109400
      H                 -0.54777600    2.45661200    4.00619600
      H                  0.17138000    4.02566900    3.59294200
      C                 -3.29776900    2.33859800   -1.18284600
      C                 -3.49884400    2.85412500    1.15174100
      H                  2.77774100   -0.65536500    3.46741900
      H                  2.73504300   -2.35128100    2.98402900
      H                  4.10678400   -1.74601000    3.93688700
      H                  5.71374000    0.26945900    1.27674600
      H                  4.40493800    0.97239000    2.24943700
      H                  5.62133700   -0.07806400    3.00637200
      H                  4.38345700   -3.20727300    1.23790100
      H                  5.57817700   -2.10170000    0.52584600
      H                  5.73021300   -2.58487500    2.22301300
      H                  0.28924000   -1.90757100   -2.49271300
      H                 -0.53622300   -0.63710700   -1.56674900
      H                 -0.35034500   -0.47500600   -3.32887300
      H                  0.49637000    1.54665600   -1.22469400
      H                  2.10047400    1.96145600   -1.88660200
      H                  0.70911200    1.79140600   -2.97269700
      H                  3.27768600    0.25214200   -3.39544200
      H                  2.65303700   -1.40950800   -3.47097400
      H                  1.82932500   -0.10231000   -4.34450400
      H                  4.01136500    2.25739300   -0.29844900
      C                  5.80951400    2.16417000   -1.47971800
      C                  6.40506300   -0.01439400   -2.31706300
      H                  5.04152800   -1.60691900   -1.81943000
      H                 -2.91145300   -1.68034100   -2.16473600
      C                 -5.05617400   -1.71557200   -2.36552600
      C                 -6.28017500   -0.68236900   -0.57306000
      H                 -5.09352900    0.13786500    1.02228200
      H                 -2.92069100    1.69310000   -1.96964900
      C                 -4.05665700    3.46043600   -1.49635700
      C                 -4.25945500    3.97736800    0.84300400
      H                 -3.28563800    2.60062800    2.18472300
      H                  6.01557400    3.22401700   -1.38571900
      C                  6.67514200    1.34645200   -2.19938500
      H                  7.07365900   -0.65542500   -2.88001000
      H                 -5.03626000   -2.23163700   -3.31959500
      C                 -6.27271700   -1.35668600   -1.79213300
      H                 -7.22246800   -0.39407800   -0.11969600
      H                 -4.27159700    3.69220400   -2.53395400
      C                 -4.53719900    4.28959800   -0.48509400
      H                 -4.63762400    4.60896300    1.63995500
      H                  7.55665600    1.76798600   -2.66854100
      H                 -7.20523000   -1.59469800   -2.29154100
      H                 -5.12606600    5.16636800   -0.73013800

95      
compound K[3]    M06-2X/6-311+G(d,p)  E=-3308.403024a.u
      K                  1.66987300    0.02163900    2.37481600
       Si                 0.19973300   -0.68758700   -0.37774500
       C                  1.82425900   -1.49291400   -0.10588600
       C                  2.79736200   -0.45888300   -0.20102500
       C                  2.29498700    0.87194000   -0.31081400
       C                  0.88079000    1.01599900   -0.35545800
       Si                -1.70602500   -1.52930700    0.79625800
       Si                 2.18329100   -3.29284400    0.21319800
       C                  4.26063700   -0.72988300   -0.14571200
       C                  3.20127600    2.04824800   -0.40368400
       Si                 0.00520000    2.55007300   -0.94238700
       N                 -3.10551100   -1.41211900   -0.45936500
       N                 -2.77884400    0.00377900    1.10035300
       C                 -3.66136900   -0.38241200    0.17009700
       C                  0.61192700   -4.21828800    0.69255000
       C                  3.37762200   -3.48493800    1.67349100
       C                  2.90076900   -4.26436800   -1.24625100
       C                  4.85737000   -1.58408100   -1.07750200
       C                  5.07851300   -0.16990700    0.84376300
       C                  4.19157400    2.14259900   -1.38876400
       C                  3.06072900    3.11778100    0.48749700
       C                 -1.67400500    2.02182200   -1.62941400
       C                 -0.30086000    3.88781500    0.37614300
       C                  0.92052200    3.41522600   -2.34683100
       C                 -3.46902000   -2.09950700   -1.70585400
       C                 -2.95161900    0.90511200    2.24521300
       C                 -5.03710600    0.14466400   -0.04764700
       H                  0.13508900   -3.81514700    1.58814600
       H                  0.86662700   -5.26569000    0.88384500
       H                 -0.13465700   -4.20375000   -0.10679800
       H                  4.34403200   -3.01274200    1.47848400
       H                  3.55495700   -4.54524700    1.87856500
       H                  2.96199600   -3.05012000    2.59024100
       H                  2.49226200   -3.90613400   -2.19508300
       H                  2.63549000   -5.32104700   -1.14538900
       H                  3.98915600   -4.19775400   -1.29424900
       H                  4.24395900   -1.99053300   -1.87297200
       C                  6.20925200   -1.90181300   -1.00113200
       C                  6.43043900   -0.48241100    0.92505900
       H                  4.65526000    0.54109900    1.54842300
       H                  4.31525100    1.32355100   -2.08823700
       C                  4.99615500    3.27053700   -1.48607600
       C                  3.86391200    4.25033700    0.39443800
       H                  2.29166800    3.06761600    1.25347800
       H                 -1.54038100    1.55556600   -2.60948900
       H                 -2.34228300    2.88129400   -1.74717200
       H                 -2.14727000    1.28743900   -0.97346900
       H                 -1.11793400    4.54272900    0.05639600
       H                  0.58851800    4.51243900    0.49261400
       H                 -0.56589200    3.49069700    1.35921800
       H                  1.21523900    2.69186200   -3.11195100
       H                  1.82296600    3.92623000   -2.00248200
       H                  0.26623700    4.15770300   -2.81518400
       C                 -2.57513600   -3.33968700   -1.78195300
       C                 -3.16225900   -1.17704900   -2.89102900
       C                 -4.93900200   -2.53443300   -1.73253000
       C                 -1.55728200    1.04595600    2.86919600
       C                 -3.90846100    0.31072000    3.28565100
       C                 -3.43988300    2.28599700    1.79262000
       C                 -5.26476500    1.20147200   -0.92777700
       C                 -6.11114500   -0.45357500    0.61206700
       H                  6.64720700   -2.56942400   -1.73486400
       C                  7.00093100   -1.35992700    0.00704300
       H                  7.04079200   -0.03910600    1.70358700
       H                  5.74897200    3.32675500   -2.26396900
       C                  4.83508200    4.33193900   -0.59766400
       H                  3.72975200    5.06817100    1.09378300
       H                 -1.52055100   -3.04899900   -1.77158200
       H                 -2.76936500   -3.88273600   -2.70906800
       H                 -2.76538600   -4.00679300   -0.93736200
       H                 -3.77020100   -0.27025900   -2.84231800
       H                 -3.38003700   -1.68826800   -3.83261800
       H                 -2.10815600   -0.89060100   -2.87678000
       H                 -5.19034300   -3.09043800   -0.82591300
       H                 -5.10025200   -3.18812600   -2.59336700
       H                 -5.61780900   -1.68562900   -1.82433300
       H                 -1.21927800    0.06586000    3.22755600
       H                 -1.58887600    1.73385600    3.71707800
       H                 -0.86026300    1.42362600    2.11543200
       H                 -4.92481000    0.25798700    2.89227300
       H                 -3.92703900    0.93599500    4.18268900
       H                 -3.58409600   -0.69528700    3.56327400
       H                 -2.82192800    2.66015100    0.97299600
       H                 -3.37483100    2.98993200    2.62661400
       H                 -4.47855400    2.25189600    1.46195300
       H                 -4.42569600    1.66493000   -1.43438300
       C                 -6.56163800    1.65619400   -1.14449800
       C                 -7.40482300    0.00606500    0.39705500
       H                 -5.92804800   -1.28817400    1.28034000
       H                  8.05367300   -1.60817800    0.06999600
       H                  5.46100700    5.21260800   -0.67891600
       H                 -6.73569600    2.47629000   -1.83068900
       C                 -7.63108100    1.06072200   -0.48321100
       H                 -8.23621900   -0.46245900    0.90993900
       H                 -8.64007100    1.41651600   -0.65425100      

55
compound 10M-   M062X/6-311+g(d,p)  E=-3684.45948a.u  
     Si                 0.15481600   -2.09895800   -0.14820000
      C                  1.84749800    0.49544000   -0.13757500
      C                 -0.74255900    1.27919400   -0.31678200
      N                 -1.72893000   -2.47171600   -0.19346300
      N                 -0.73317800   -1.54484700    1.44078800
      C                 -1.89285500   -2.05484000    1.06235700
      Si                 3.53372800   -0.25688300   -0.21518400
      C                  1.43990300    1.50015300    0.70666200
      Si                -2.53990100    1.55204400   -0.59726300
      C                  0.05072200    1.94001900    0.58966800
      C                  3.65644000   -1.48167900   -1.64280300
      C                  3.95302100   -1.21327700    1.36856300
      C                  4.91229700    1.01895000   -0.50453600
      C                 -3.21587200    0.29398700   -1.82904300
      C                 -3.53365200    1.33371200    1.01088800
      C                 -2.98780400    3.26306200   -1.29001100
      H                  2.92655700   -2.28707400   -1.52293600
      H                  4.65711600   -1.92438500   -1.68810200
      H                  3.45044200   -0.98537000   -2.59467800
      H                  3.92436600   -0.57168100    2.25383200
      H                  4.94713500   -1.66835000    1.30835300
      H                  3.21971600   -2.01362400    1.50813800
      H                  4.70784700    1.57482500   -1.42408600
      H                  5.88214600    0.52236600   -0.61597300
      H                  4.99242500    1.74328100    0.30972800
      H                 -2.72566400    0.40904400   -2.79960800
      H                 -3.00430200   -0.71927600   -1.47770100
      H                 -4.29593300    0.40994300   -1.96626600
      H                 -4.60973400    1.27823600    0.81484300
      H                 -3.22848900    0.40944900    1.50885100
      H                 -3.35817200    2.15595300    1.71014400
      H                 -2.48027400    3.41429800   -2.24677400
      H                 -4.06677500    3.34878900   -1.45800000
      H                 -2.68191000    4.07237100   -0.62192800
      C                 -0.41917900    3.07203700    1.48582400
      H                 -0.43451300    2.77290800    2.54240900
      H                  0.24470100    3.94130300    1.41858300
      H                 -1.42392300    3.40400700    1.22315200
      C                  2.32224800    2.17402800    1.74112500
      H                  3.28194900    1.66692200    1.84271000
      H                  2.52757600    3.22071200    1.48292600
      H                  1.84767800    2.18254200    2.72978600
      C                 -2.62208900   -3.36037600   -0.88836300
      H                 -2.36712300   -3.35123900   -1.94961400
      H                 -2.55334500   -4.39593000   -0.53063600
      H                 -3.66294600   -3.02988600   -0.79394400
      C                 -3.12118600   -2.24950000    1.89451500
      H                 -4.00747400   -1.89877600    1.36013400
      H                 -3.25763400   -3.31288200    2.11986400
      H                 -3.04143200   -1.69955400    2.83233700
      C                 -0.44902400   -0.75608200    2.61156200
      H                 -0.92486200    0.22862200    2.54692500
      H                 -0.76391600   -1.25884800    3.53396400
      H                  0.62916800   -0.59460300    2.65416000
      Ge                 0.36299700    0.02487600   -1.38953500

55 
compound TS1M-   M062X/6-311+g(d,p)  E=-3684.39980a.u
      Si                 1.08000500   -0.91740500   -0.32292400
       C                  1.03198200    0.97229700    0.18207300
       C                 -1.73993700    0.57279400   -0.00208400
       N                  1.73140800   -2.56244600   -0.82927900
       N                  0.71380100   -2.12228600    0.98250300
       C                  1.24481300   -3.14282700    0.28111500
       Si                 2.56763700    1.96510500   -0.06043600
       C                  0.23217600    0.96478100    1.39010600
       Si                -3.49060800    0.24229500   -0.38613600
       C                 -1.17395600    0.80409900    1.24984000
       C                  3.24828700    1.70933100   -1.80260300
       C                  3.99735800    1.58417500    1.12699300
       C                  2.13742500    3.79781700    0.14424100
       C                 -3.68481200   -0.14156500   -2.22892900
       C                 -4.18932700   -1.27563300    0.53108800
       C                 -4.72328400    1.65417600   -0.03482100
       H                  3.57815700    0.67538100   -1.94202200
       H                  4.10505800    2.36698700   -1.98236400
       H                  2.47842100    1.91887100   -2.54988000
       H                  3.76747500    1.87389900    2.15514200
       H                  4.90375800    2.11570000    0.81760700
       H                  4.20792800    0.51108000    1.11776200
       H                  1.36500300    4.07786700   -0.57730800
       H                  3.00600000    4.44684900   -0.00414700
       H                  1.73565000    3.98313200    1.14487100
       H                 -3.38865800    0.71520400   -2.84043100
       H                 -3.04594300   -0.98198000   -2.51598500
       H                 -4.72184900   -0.39667000   -2.47049900
       H                 -5.24169400   -1.44844600    0.27920600
       H                 -3.61977800   -2.16703000    0.25139800
       H                 -4.11427300   -1.16205000    1.61660400
       H                 -4.42810800    2.54844100   -0.59081700
       H                 -5.73760200    1.37717500   -0.34392400
       H                 -4.75500800    1.92169100    1.02499300
       C                 -2.02597500    0.89007600    2.50749600
       H                 -1.84145000    0.03550000    3.17079000
       H                 -1.80153100    1.79503200    3.08038400
       H                 -3.08964800    0.90118800    2.27101100
       C                  0.93320600    1.04649600    2.72032500
       H                  1.68120800    0.23633500    2.79329800
       H                  1.49141800    1.98439100    2.84635400
       H                  0.25667500    0.95458500    3.57378900
       C                  2.53450700   -3.16446400   -1.85695700
       H                  2.66098400   -2.43534500   -2.65882000
       H                  3.52889500   -3.45282200   -1.49667900
       H                  2.04558100   -4.04831600   -2.28149200
       C                  1.33030300   -4.57093100    0.68696900
       H                  0.33808000   -5.00284400    0.85529100
       H                  1.82504000   -5.15129700   -0.09272300
       H                  1.90291700   -4.68852600    1.61658700
       C                 -0.20384100   -2.23303400    2.09044400
       H                 -1.23003600   -2.02447400    1.76519800
       H                 -0.15774700   -3.23773800    2.52268400
       H                  0.05849700   -1.50768300    2.86312300
       Ge                -0.33662200    0.66229900   -1.42595000

55
compound IN2M-   M062X/6-311+g(d,p)  E=-3684.46562a.u
      C                 -0.95567800    0.61375900    0.09693300
       C                 -1.47903500   -0.49215000   -2.22305100
       H                 -2.49555300   -0.20183000   -1.95964200
       H                 -1.23649000   -0.02521400   -3.18667600
       H                 -1.49652600   -1.57842500   -2.39003900
       C                  1.42004000   -0.99569500   -2.47771800
       H                  0.66725100   -1.56427300   -3.02872300
       H                  1.86237600   -0.27107100   -3.17198200
       H                  2.21872300   -1.68881100   -2.19391200
       C                 -0.50231500   -0.08269800   -1.13687600
       C                  0.84623000   -0.29439200   -1.26101700
       C                  1.71645700    0.20807100   -0.21625200
       Si                 3.53250400   -0.01009600   -0.14074000
       C                  4.47454000    0.46623700   -1.72619100
       H                  5.55582500    0.45471700   -1.55006500
       H                  4.26095900   -0.22064300   -2.54943200
       H                  4.19127900    1.47243600   -2.04800100
       C                  4.07688100   -1.80068300    0.23143700
       H                  3.69168400   -2.50809300   -0.50933700
       H                  5.16897700   -1.88852700    0.24356800
       H                  3.69946000   -2.10821700    1.21152300
       C                  4.29290000    1.03614900    1.23962500
       H                  4.13521800    2.10160400    1.05279300
       H                  3.83720000    0.80434400    2.20569500
       H                  5.37018400    0.85235900    1.31028300
       Si                -1.90246200    2.19195600   -0.21571900
       C                 -3.74434100    1.93760900   -0.64509600
       H                 -4.23733100    2.90870500   -0.76572200
       H                 -3.89694200    1.37166200   -1.56747900
       H                 -4.25039900    1.40921600    0.17023200
       C                 -1.12547100    3.10080400   -1.67843800
       H                 -0.04260700    3.16453800   -1.53600700
       H                 -1.30504500    2.55266900   -2.60811300
       H                 -1.52795300    4.11229600   -1.79155400
       C                 -1.94399700    3.33305100    1.28993900
       H                 -2.67575300    4.13550100    1.14755700
       H                 -2.22161000    2.76659600    2.18382900
       H                 -0.96355500    3.77616200    1.47678600
       Si                -1.87235800   -0.45787400    1.40376400
       C                 -1.65960000   -3.99145400   -0.19302800
       H                 -1.60348100   -4.74235800    0.59916200
       H                 -2.52065900   -4.20270400   -0.82658100
       H                 -0.74925600   -4.06646300   -0.79380300
       N                 -0.85189300   -2.06804800    1.18941700
       N                 -2.72601100   -1.73883300    0.21493600
       C                  0.45881400   -2.60437100    1.45780000
       H                  0.41032300   -3.67295100    1.70301800
       H                  1.12808600   -2.44825900    0.60472000
       H                  0.89024000   -2.07032500    2.30495100
       C                 -3.98416900   -1.98177500   -0.43556000
       H                 -4.55277900   -2.80023100    0.02401300
       H                 -4.58753600   -1.07489100   -0.36154700
       H                 -3.85317500   -2.20350800   -1.50201900
       C                 -1.74808900   -2.61492200    0.39060300
       Ge                 0.77211300    1.09191100    1.16659700

55
compound TS2M-   M062X/6-311+g(d,p)  E=-3684.43363a.u
      C                  0.83102200    0.37297400   -0.11055900
       C                  1.51011700   -0.51097800    2.21265200
       H                  2.28072800    0.25833000    2.15557600
       H                  0.99097800   -0.40521300    3.17245200
       H                  2.02132200   -1.48545600    2.23483000
       C                 -1.15579900   -1.70862700    2.36033600
       H                 -0.37481400   -2.40655700    2.67884600
       H                 -1.33125600   -1.02153400    3.19898800
       H                 -2.07090600   -2.28153100    2.20522900
       C                  0.55462300   -0.38635800    1.04229700
       C                 -0.74827900   -0.94724900    1.11145500
       C                 -1.62074900   -0.67121700    0.05281600
       Si                -3.41217200   -1.08515600   -0.00929400
       C                 -4.37342100   -0.38466200    1.47193800
       H                 -5.44007200   -0.62367700    1.40370400
       H                 -3.99702900   -0.77461900    2.42165900
       H                 -4.26920300    0.70425700    1.49763900
       C                 -3.79206300   -2.94814000   -0.07582000
       H                 -3.43116800   -3.47899300    0.80896100
       H                 -4.87012000   -3.12328200   -0.15868400
       H                 -3.30669200   -3.39261400   -0.94935300
       C                 -4.20968100   -0.34741000   -1.55425400
       H                 -4.07470200    0.73734500   -1.58044300
       H                 -3.75098200   -0.75120300   -2.46071400
       H                 -5.28238600   -0.56532600   -1.58068500
       Si                -0.37148300    2.33865400    0.17444100
       C                  1.14962000    3.48609000    0.16922900
       H                  0.87382000    4.46025700    0.59048700
       H                  1.96255400    3.06249000    0.76663200
       H                  1.52975800    3.64419600   -0.84301500
       C                 -0.86802600    2.14461400    1.99447200
       H                 -1.65205000    1.39391000    2.11401400
       H                 -0.01725900    1.85583000    2.61618300
       H                 -1.24965200    3.10808200    2.35043900
       C                 -1.72191200    3.50213600   -0.53818500
       H                 -1.74797600    4.45386100    0.00923600
       H                 -1.53379500    3.71002800   -1.59432300
       H                 -2.70368000    3.02576400   -0.46379400
       Si                 2.40541400    0.61610500   -1.09673600
       C                  4.54003200   -2.38930700    0.19240400
       H                  5.59262700   -2.09620000    0.18566700
       H                  4.27256600   -2.65301300    1.21930500
       H                  4.41220900   -3.26423700   -0.44288600
       N                  2.72629400   -1.28039700   -1.17637100
       N                  3.81362200    0.00553300    0.14315900
       C                  1.89163400   -2.40212700   -1.52512100
       H                  1.61689400   -2.33971700   -2.57939400
       H                  2.40191600   -3.35564100   -1.35342100
       H                  0.96967800   -2.37567000   -0.92990900
       C                  4.91963600    0.51582800    0.90751700
       H                  5.88801600    0.38305800    0.40671100
       H                  4.76992900    1.58655800    1.05784500
       H                  4.97676600    0.04405700    1.89674000
       C                  3.69170000   -1.24451700   -0.27596600
       Ge                -0.73533700    0.31968100   -1.38722100

55
compound IN3M-   M062X/6-311+g(d,p)  E=-3684.44244a.u
      C                  0.85042000   -0.20605700   -0.29756300
       C                  1.59012600   -2.02983300    1.33277300
       H                  2.50218400   -1.44768100    1.44579600
       H                  1.22340100   -2.28510100    2.33191400
       H                  1.84484300   -2.97546200    0.83515900
       C                 -1.21165400   -2.81988300    1.54141900
       H                 -0.53428600   -3.66222600    1.36529500
       H                 -1.14545800   -2.57519300    2.60887000
       H                 -2.22618200   -3.16729100    1.34358900
       C                  0.55526300   -1.24874000    0.54643900
       C                 -0.85490100   -1.62971200    0.66722200
       C                 -1.76739100   -0.88454600   -0.03423100
       Si                -3.60104100   -1.07130400   -0.02316400
       C                 -4.34962100   -1.29092700    1.71083100
       H                 -5.43150600   -1.12334800    1.68025000
       H                 -4.17624800   -2.28948800    2.11925600
       H                 -3.91331600   -0.56733200    2.40536300
       C                 -4.19327700   -2.53582600   -1.07212900
       H                 -3.77917200   -3.47754500   -0.70054300
       H                 -5.28534100   -2.61652300   -1.07203300
       H                 -3.85486200   -2.40971700   -2.10409400
       C                 -4.40509900    0.48440300   -0.73098600
       H                 -4.28632200    1.32412200   -0.04010200
       H                 -3.93868100    0.76703400   -1.67903500
       H                 -5.47630400    0.33368900   -0.89913700
       Si                -1.06006900    2.33573100    0.17342700
       C                  0.59978100    3.21717300    0.48420500
       H                  0.45130900    4.15780000    1.02818900
       H                  1.23451100    2.56149100    1.08843000
       H                  1.12968000    3.43025400   -0.44772200
       C                 -1.70239900    1.89085000    1.90641900
       H                 -2.75541800    1.59718000    1.86967400
       H                 -1.13629700    1.03460000    2.28683300
       H                 -1.59971700    2.72837500    2.60651700
       C                 -2.21133500    3.69304400   -0.50838700
       H                 -2.30822400    4.52120600    0.20314600
       H                 -1.80299800    4.08986900   -1.44243700
       H                 -3.21045900    3.30674800   -0.72466300
       Si                 2.46979200    0.49635200   -0.91775200
       C                  5.83460100   -0.77640200    0.44673400
       H                  6.03994400   -1.82861900    0.24649200
       H                  6.52005800   -0.17182200   -0.15777300
       H                  6.03209500   -0.56715500    1.49879000
       N                  3.70011500   -0.99358700   -0.86502500
       N                  3.71013200    0.56720500    0.59412600
       C                  4.06818600   -2.13120000   -1.66343300
       H                  4.12910900   -3.04317600   -1.05810300
       H                  3.29294500   -2.28363100   -2.41526000
       H                  5.02354100   -1.99351100   -2.18506800
       C                  4.26099200    1.58915600    1.45167900
       H                  3.56909300    2.43153600    1.47273300
       H                  4.38085400    1.22716900    2.47936700
       H                  5.23124300    1.96197900    1.10009800
       C                  4.41832000   -0.43991000    0.09573900
       Ge                -0.80716800    0.37675000   -1.24090800

55
compound TS3M-   M062X/6-311+g(d,p)  E=-3684.42797a.u
      C                  0.93494900   -0.37257600   -0.43999700
       C                  1.66725200   -1.21046400    1.87085800
       H                  2.59090500   -1.51527500    1.38169800
       H                  1.89667500   -0.35968800    2.52745000
       H                  1.32789400   -2.03018400    2.51113700
       C                 -1.17152600   -1.27766500    2.60316100
       H                 -1.06784400   -2.35434700    2.79547200
       H                 -0.55924800   -0.76340300    3.35306700
       H                 -2.21130900   -1.00801100    2.78927100
       C                  0.62004400   -0.84138500    0.83805700
       C                 -0.75896500   -0.90507200    1.19127400
       C                 -1.66639100   -0.55013200    0.17658100
       Si                -3.43595100   -1.06764600    0.02741000
       C                 -4.53362700   -1.09751900    1.58359600
       H                 -5.57501100   -1.25400900    1.28101200
       H                 -4.25444400   -1.92414500    2.24303200
       H                 -4.48505500   -0.17109600    2.15980900
       C                 -3.45525000   -2.85379900   -0.59874000
       H                 -2.91968500   -3.50410200    0.09927400
       H                 -4.47708300   -3.23226800   -0.70745400
       H                 -2.95126100   -2.91678600   -1.56625500
       C                 -4.33898500   -0.01717600   -1.25991500
       H                 -4.52774300    1.00181400   -0.91256300
       H                 -3.74477000    0.04630300   -2.17577900
       H                 -5.30408100   -0.47272800   -1.50496200
       Si                -1.47451800    1.84055600   -0.00113200
       C                  0.09793300    2.49797500    0.83103600
       H                 -0.13777400    3.37533000    1.44540000
       H                  0.54964300    1.72996300    1.46400900
       H                  0.82451100    2.77704600    0.06392700
       C                 -2.78147700    2.04154100    1.38267700
       H                 -3.79619600    1.79078800    1.06434400
       H                 -2.53047600    1.41610400    2.24407300
       H                 -2.78608900    3.08993500    1.70475300
       C                 -2.04114100    3.16845900   -1.25309100
       H                 -2.29290900    4.11008100   -0.74913800
       H                 -1.25062900    3.35144200   -1.98464900
       H                 -2.92261400    2.82568400   -1.80264100
       Si                 2.53404300    0.22530500   -1.16293100
       C                  5.86906600   -0.22623500    0.72490700
       H                  6.53280300    0.36073600    0.08026200
       H                  5.90601300    0.20017100    1.72841700
       H                  6.24102400   -1.25059200    0.75851800
       N                  3.93603500   -1.04925700   -0.66573700
       N                  3.60106500    0.79222500    0.36557100
       C                  4.64993700   -2.12568300   -1.30312200
       H                  4.93855000   -2.90003600   -0.58265700
       H                  3.98709500   -2.58667300   -2.03634800
       H                  5.55220100   -1.78994200   -1.83037800
       C                  3.80617000    1.94786200    1.19867000
       H                  4.77414900    2.43235800    1.01824000
       H                  3.01891400    2.67116100    0.98710000
       H                  3.73948800    1.68981600    2.26284900
       C                  4.47187200   -0.18512900    0.18629900
       Ge                -0.68108000   -0.09278900   -1.51529700

55
compound 11M-   M062X/6-311+g(d,p)  E=-3684.458616a.u
      C                  1.02402500    0.10989200   -0.42434700
       C                  1.68123800    0.39833400    2.04609700
       H                  2.14446100    1.38781600    1.96183200
       H                  1.27532700    0.29749700    3.05468000
       H                  2.47922500   -0.33685200    1.91609600
       C                 -1.20974500    0.37996800    2.69706800
       H                 -0.85823900   -0.40357300    3.37987100
       H                 -0.88511500    1.33925700    3.11997800
       H                 -2.29932200    0.36060100    2.72897400
       C                 -0.70112000    0.18907200    1.27805900
       Si                -2.81678200    1.48048500   -0.04841000
       C                 -1.87117500    3.04077100    0.43957900
       H                 -2.39554700    3.94800000    0.12403300
       H                 -1.72608200    3.08557900    1.52274200
       H                 -0.88069000    3.02300800   -0.02605700
       C                 -4.38269900    1.42000400    1.03657000
       H                 -4.15885700    1.35015300    2.10382600
       H                 -4.96913700    2.33169600    0.87722100
       H                 -5.01682300    0.56891900    0.76910900
       C                 -3.49313200    1.71568000   -1.80080500
       H                 -2.70562600    2.04730800   -2.48112800
       H                 -3.89403900    0.78211500   -2.20374300
       H                 -4.29517800    2.46201100   -1.79961800
       Si                 2.65898700    0.04484400   -1.25663500
       C                  5.95042600   -0.03622700    0.78658400
       H                  6.68056900   -0.04376300   -0.03058900
       H                  6.13778000    0.84401300    1.40311500
       H                  6.10330200   -0.93272100    1.38869400
       N                  3.83785700   -1.05688900   -0.12542000
       N                  3.89756700    1.07696100   -0.14464100
       C                  4.29288500   -2.42150900   -0.09193600
       H                  5.22390100   -2.57908900   -0.65243100
       H                  4.44613900   -2.77236100    0.93593000
       H                  3.52118100   -3.04695000   -0.54341100
       C                  4.34214300    2.43418400    0.00915000
       H                  5.35153800    2.60267000   -0.38836400
       H                  3.65484600    3.08100700   -0.53854100
       H                  4.32859600    2.74875400    1.06048700
       C                  4.56150100   -0.00427400    0.22462000
       C                  0.62997000    0.21817900    0.97229400
       C                 -1.66075200    0.02371300    0.12650200
       Si                -2.46054400   -1.66216300    0.20558900
       C                 -1.16688700   -3.02812200    0.01692000
       H                 -0.92847600   -3.21194500   -1.03324300
       H                 -0.24206900   -2.71577900    0.51331900
       H                 -1.51024800   -3.96597600    0.46590400
       C                 -3.33225700   -2.02561000    1.85586000
       H                 -4.07029100   -1.26203400    2.11571100
       H                 -3.85039500   -2.98837200    1.78494800
       H                 -2.61119800   -2.09203900    2.67484100
       C                 -3.78312400   -1.89355500   -1.13089900
       H                 -4.16094700   -2.92108300   -1.11291000
       H                 -4.63432500   -1.22212800   -0.98198900
       H                 -3.36423800   -1.69779800   -2.12175700
       Ge                -0.45840700   -0.04424300   -1.59226900

80
compound 10-   M062X/6-311+g(d,p)  E=-4112.00933a.u
      Si                -0.09708900   -1.71230100   -0.22374100
       C                 -3.05896400   -0.19008100    0.00551800
       C                 -1.22423600    1.77899200   -0.38916100
       N                  0.98441500   -0.84411400    1.08376100
       N                  1.64013800   -1.26731300   -0.90323500
       C                  2.05092600   -0.82997800    0.29336700
       Si                -4.10679400   -1.70803500    0.09692200
       C                 -3.23433900    0.97787800    0.70764800
       Si                 0.00038100    2.98244600   -1.05980700
       C                 -2.26543700    2.04763200    0.46898600
       C                  0.77900200   -0.35008000    2.44758800
       C                  2.41123000   -1.81128500   -2.02496000
       C                  3.44312200   -0.44312500    0.65719500
       C                 -3.65854300   -2.91420900   -1.28138600
       C                 -5.96779100   -1.37369700   -0.10259600
       C                 -3.85539200   -2.62397900    1.73747000
       C                  1.20088200    2.06867100   -2.19512500
       C                 -0.82288600    4.34696400   -2.08888100
       C                  1.08071200    3.88537600    0.22408600
       C                 -0.69335200   -0.60933600    2.77539500
       C                  1.04374700    1.15598400    2.52623500
       C                  1.66471700   -1.10542800    3.44829200
       C                  1.43268200   -1.88028300   -3.20124900
       C                  3.60584200   -0.93394200   -2.42627600
       C                  2.90866900   -3.22344700   -1.68154900
       C                  3.90700800    0.83670500    0.35000700
       C                  4.30267600   -1.35660300    1.26674200
       H                 -3.81254200   -2.45486100   -2.26122100
       H                 -2.60676900   -3.20575400   -1.21158200
       H                 -4.27303100   -3.81860900   -1.21886000
       H                 -6.51855800   -2.31801600   -0.17061900
       H                 -6.38814300   -0.79583800    0.72372800
       H                 -6.14393900   -0.81206800   -1.02457700
       H                 -2.82579200   -2.99155800    1.78498300
       H                 -4.01651700   -1.96598600    2.59630200
       H                 -4.52940800   -3.48207500    1.82757200
       H                  1.48320300    1.12093600   -1.72623100
       H                  0.71900400    1.82071700   -3.14510700
       H                  2.10358700    2.65337400   -2.40348000
       H                 -1.43413600    3.89041000   -2.87196600
       H                 -1.47932600    4.97377300   -1.47890800
       H                 -0.07727800    4.99380000   -2.56339100
       H                  0.48751300    4.33657000    1.02401700
       H                  1.79795000    3.20903700    0.69525900
       H                  1.64505900    4.68379500   -0.27010300
       H                 -1.33936200   -0.09462300    2.05891400
       H                 -0.91286600   -1.67995500    2.73224400
       H                 -0.91901100   -0.24790400    3.78249500
       H                  2.08727000    1.38869100    2.29919600
       H                  0.39326500    1.67270300    1.81731700
       H                  0.82752500    1.51887800    3.53596100
       H                  1.53100100   -2.18327900    3.32373500
       H                  2.72026300   -0.86052000    3.31596200
       H                  1.37986100   -0.83410000    4.46911900
       H                  0.56150900   -2.48750400   -2.93975900
       H                  1.07305200   -0.88049500   -3.45444000
       H                  1.92042200   -2.32462500   -4.07330700
       H                  3.29661200    0.10475500   -2.56124900
       H                  4.41181900   -0.97047500   -1.69149200
       H                  4.00296700   -1.30020300   -3.37742900
       H                  3.61338300   -3.18571600   -0.84609300
       H                  2.06400700   -3.85510900   -1.39846900
       H                  3.41945400   -3.66940000   -2.54093700
       H                  3.23623400    1.53887400   -0.13445700
       C                  5.21597100    1.19732500    0.64835200
       C                  5.61473800   -0.99783500    1.55929100
       H                  3.93468300   -2.34738900    1.51090500
       H                  5.56768700    2.19373400    0.40728800
       C                  6.07303700    0.27936300    1.24963100
       H                  6.27848800   -1.71464500    2.02904100
       H                  7.09518700    0.55904000    1.47774800
       Ge                -1.53298400    0.01326800   -1.24011200
       C                 -4.35864500    1.22879200    1.69517400
       H                 -4.85112300    0.29894000    1.98166300
       H                 -3.98870600    1.70031500    2.61195400
       H                 -5.12624900    1.89597100    1.28191600
       C                 -2.47502200    3.37793600    1.16845900
       H                 -3.50609200    3.73358600    1.06448700
       H                 -2.27555300    3.29845700    2.24491900
       H                 -1.81609600    4.15038400    0.77007400

80
compound TS1-   M06-2X/6-311+G(d,p)  E=-4111.99194a.u
      Si                 0.25141800    0.38585400    0.74080500
       C                  1.19373200   -1.49330900   -0.52130200
       C                  3.21843200    0.15308900    0.10812200
       N                 -1.25667800    1.42922600   -0.03207700
       N                 -1.52600200   -0.53205700    0.84178200
       C                 -2.15874600    0.54778000    0.35586200
       Si                 0.12263600   -2.49216800   -1.64407100
       C                  2.06550300   -1.92562700    0.48876000
       Si                 4.33384400    1.56827300    0.49718400
       C                  3.13179600   -1.02785000    0.83157300
       C                 -0.98587100   -1.34793700   -2.65770600
       C                 -1.06744200   -3.83273100   -0.99971900
       C                  1.26375200   -3.43622900   -2.82808000
       C                  3.91545900    3.06058200   -0.58427300
       C                  4.16764600    2.16368600    2.29049600
       C                  6.17146600    1.19647200    0.18759700
       H                 -1.50547400   -0.66094800   -1.98412600
       H                 -1.72960600   -1.91842800   -3.22422100
       H                 -0.39995300   -0.74312800   -3.35364800
       H                 -1.47061600   -4.35714400   -1.87352300
       H                 -1.90777600   -3.39415700   -0.46015100
       H                 -0.59706600   -4.58129700   -0.35727100
       H                  1.94237300   -2.73969200   -3.32627200
       H                  0.69722600   -3.98343500   -3.58903400
       H                  1.87376800   -4.15638700   -2.27347300
       H                  3.89247700    2.78809700   -1.64278600
       H                  2.93065300    3.45847200   -0.32440600
       H                  4.65227700    3.85852900   -0.44554600
       H                  4.73033500    3.08899600    2.45390800
       H                  3.11263900    2.35526200    2.50737400
       H                  4.52048600    1.41902400    3.00848100
       H                  6.52697900    0.35690400    0.79070300
       H                  6.32399400    0.93532500   -0.86342400
       H                  6.79326300    2.06828900    0.41754900
       C                  4.05192700   -1.40402700    1.97802900
       H                  3.51098200   -1.41637700    2.93187000
       H                  4.47827700   -2.40371100    1.83864800
       H                  4.88231900   -0.70461100    2.07586200
       C                  2.01372700   -3.29232900    1.13971600
       H                  1.15138500   -3.86454600    0.80002200
       H                  2.91322000   -3.87030500    0.89242200
       H                  1.96800000   -3.23587900    2.23378200
       C                 -1.39627000    2.62875800   -0.87136300
       C                 -2.02738900   -1.33094000    1.98276400
       Ge                 1.83869900    0.24655900   -1.29283800
       C                 -0.13957400    3.47161500   -0.63161500
       H                 -0.07081100    3.75940500    0.42112200
       H                  0.75056000    2.90172500   -0.89937300
       H                 -0.17553600    4.37576500   -1.24520600
       C                 -1.47042500    2.22016500   -2.34776300
       H                 -1.53927200    3.11166500   -2.97933400
       H                 -0.57808400    1.65457800   -2.62203600
       H                 -2.35403200    1.59989100   -2.52737300
       C                 -2.62012900    3.48857200   -0.52078500
       H                 -2.52891400    4.44466200   -1.04377100
       H                 -3.55938000    3.02824700   -0.82886800
       H                 -2.65823200    3.68972500    0.55289200
       C                 -2.17244200   -0.44985400    3.23513700
       H                 -2.94644900    0.30775100    3.09631300
       H                 -2.45466200   -1.06378500    4.09650500
       H                 -1.22414300    0.04856700    3.44789400
       C                 -0.96616900   -2.39258700    2.27343500
       H                 -0.83577000   -3.05265900    1.41811700
       H                 -0.00591700   -1.91601800    2.48294200
       H                 -1.26421600   -2.98944900    3.14019400
       C                 -3.36949800   -2.02634800    1.69749700
       H                 -3.53624100   -2.79669300    2.45619600
       H                 -4.21283600   -1.33490900    1.73322700
       H                 -3.36240300   -2.50604500    0.71761300
       C                 -3.64447300    0.68936300    0.26407200
       C                 -4.37659900    1.45717300    1.16956900
       C                 -4.31355700    0.01140200   -0.75492700
       C                 -5.75992500    1.53745000    1.06488200
       H                 -3.85609600    1.99951700    1.95029100
       C                 -5.69731900    0.10136200   -0.86762900
       H                 -3.74038500   -0.59234200   -1.45085600
       C                 -6.42362600    0.85963700    0.04507300
       H                 -6.32090700    2.13228100    1.77659600
       H                 -6.20803800   -0.42664000   -1.66457500
       H                 -7.50248000    0.92440300   -0.03775500

80
compound IN2-   M06-2X/6-311+G(d,p)  E=-4112.00297a.u
      C                 -0.82771000    1.22334200   -0.12574200
       C                  0.18705000    0.88420100    2.26093400
       H                  0.78775800    1.73731300    1.95040700
       H                 -0.25471600    1.11754300    3.23649800
       H                  0.88403300    0.04715600    2.41138100
       C                 -1.99003200   -1.08396900    2.74267000
       H                 -1.10739800   -0.97063000    3.37498100
       H                 -2.85799000   -0.72580500    3.30796600
       H                 -2.14101100   -2.15594000    2.57481500
       C                 -0.85966300    0.56328200    1.21244400
       C                 -1.86194000   -0.34752400    1.42367000
       C                 -2.78602100   -0.62139500    0.34100400
       Si                -4.11827900   -1.87733600    0.36320300
       C                 -5.25422800   -1.83213400    1.89053200
       H                 -6.12441200   -2.48040400    1.74010100
       H                 -4.73717900   -2.16934300    2.79268900
       H                 -5.61346900   -0.81452800    2.06948200
       C                 -3.47298800   -3.66830900    0.27068600
       H                 -2.79035700   -3.89955300    1.09388500
       H                 -4.29479600   -4.39246600    0.29741000
       H                 -2.91940900   -3.80931500   -0.66295100
       C                 -5.26012200   -1.68137500   -1.13291000
       H                 -5.76787000   -0.71340500   -1.11136900
       H                 -4.69696300   -1.73357500   -2.06850000
       H                 -6.01892900   -2.47091800   -1.14173300
       Si                -1.54871400    2.96129100    0.05402100
       C                 -0.77758200    4.02821900    1.42887900
       H                 -1.39704500    4.92624600    1.52929300
       H                 -0.78633300    3.51058700    2.39187000
       H                  0.23975600    4.35580000    1.21747300
       C                 -3.37413900    2.92867400    0.57473800
       H                 -4.04656300    2.77589200   -0.27144900
       H                 -3.54305500    2.10855300    1.27952600
       H                 -3.63871500    3.87396600    1.06130400
       C                 -1.40059600    3.98312400   -1.53153100
       H                 -1.92613100    4.93694400   -1.41330900
       H                 -0.35735600    4.19414000   -1.78278300
       H                 -1.84018300    3.44561000   -2.37560300
       Si                 0.64494300    1.05486900   -1.31583900
       N                  1.32944800   -0.74469800   -0.95518600
       N                  2.23147100    1.04797900   -0.16443600
       C                  0.96162500   -2.13919100   -1.25416800
       C                  3.27737900    2.05534100    0.05435300
       C                  2.38780800   -0.26713000   -0.32262100
       Ge                -2.41353500    0.36795100   -1.22552400
       C                  4.15187000    2.21461400   -1.19883600
       H                  4.86600900    3.03281800   -1.06213400
       H                  4.71819200    1.30326900   -1.39815400
       H                  3.52010500    2.43209200   -2.06297600
       C                  2.54880200    3.37508400    0.31292900
       H                  1.80978100    3.56787200   -0.47025000
       H                  2.03536500    3.33798600    1.27346600
       H                  3.26135500    4.20407500    0.33203100
       C                  4.15488500    1.75257900    1.27907100
       H                  4.72179600    2.65133200    1.53960100
       H                  3.52643300    1.48049600    2.13130500
       H                  4.86769600    0.94719900    1.09830600
       C                  0.17530100   -2.71636300   -0.07214200
       H                  0.79223200   -2.69994100    0.83237200
       H                 -0.72673100   -2.12894200    0.10610300
       H                 -0.11036800   -3.75268700   -0.27918500
       C                  2.15986600   -3.05226300   -1.56198000
       H                  1.76956100   -3.99141100   -1.96302400
       H                  2.81131400   -2.60513800   -2.31714500
       H                  2.75300800   -3.29149600   -0.67889500
       C                  0.08579900   -2.10743500   -2.51016100
       H                 -0.77945400   -1.45768700   -2.37559800
       H                  0.66115900   -1.74334000   -3.36531900
       H                 -0.28019300   -3.11421300   -2.72858500
       C                  3.58045500   -1.04527100    0.12979100
       C                  4.67145200   -1.26990500   -0.70803400
       C                  3.59746600   -1.54758700    1.42967800
       C                  5.77259700   -1.98198000   -0.24755500
       H                  4.64539100   -0.90175900   -1.72721200
       C                  4.69675800   -2.26503400    1.88928300
       H                  2.74531400   -1.36711000    2.07560000
       C                  5.78783800   -2.48021200    1.05281000
       H                  6.61688400   -2.15444300   -0.90509200
       H                  4.70153300   -2.65444100    2.90066700
       H                  6.64574600   -3.03759100    1.41073400

80
compound TS2-   M06-2X/6-311+G(d,p)  E=-4111.98035a.u
      C                 -0.67365700    0.68614300   -0.18685600
       C                  0.25658200    0.37372700    2.21163400
       H                  0.90024200    1.21017300    1.94766500
       H                 -0.22980700    0.59950500    3.16814200
       H                  0.90935000   -0.49621300    2.38499900
       C                 -2.08628600   -1.25702700    2.75958200
       H                 -1.16526200   -1.72854200    3.11806300
       H                 -2.35844600   -0.48875000    3.49538900
       H                 -2.87084300   -2.01456800    2.76856200
       C                 -0.74863600    0.10971700    1.11346700
       C                 -1.89712900   -0.65823800    1.37733300
       C                 -2.84669900   -0.77847900    0.34327400
       Si                -4.49782100   -1.57827100    0.47849400
       C                 -5.53916800   -0.88143100    1.90660200
       H                 -6.53972000   -1.32666300    1.92033000
       H                 -5.07281200   -1.06427500    2.87830400
       H                 -5.64945400    0.20091600    1.79183100
       C                 -4.43630300   -3.46367900    0.71795200
       H                 -3.92015600   -3.74671100    1.63916900
       H                 -5.44475900   -3.88992000    0.74981600
       H                 -3.89753400   -3.92230800   -0.11614600
       C                 -5.50048200   -1.28988400   -1.09643000
       H                 -5.62531700   -0.22016400   -1.28616200
       H                 -4.99333000   -1.71593400   -1.96623700
       H                 -6.49225600   -1.74663900   -1.01520500
       Si                -2.17575100    2.37143500   -0.21967600
       C                 -2.08139400    2.75550400    1.63264700
       H                 -2.62969700    3.67893700    1.84744600
       H                 -2.53809200    1.93953200    2.20087400
       H                 -1.04911100    2.86522000    1.97342800
       C                 -4.02282800    2.74175500   -0.59268600
       H                 -4.23858200    2.63602300   -1.65818100
       H                 -4.65962500    2.03916800   -0.04840500
       H                 -4.27533900    3.76399700   -0.27837600
       C                 -1.29945100    3.76340400   -1.16575800
       H                 -1.87477800    4.68946200   -1.05260700
       H                 -0.28723200    3.93793300   -0.79881700
       H                 -1.22916700    3.52660300   -2.23006900
       Si                 0.80707900    1.03977400   -1.28701000
       N                  1.75174500   -0.63996200   -1.06362900
       N                  2.33724300    1.17011000   -0.06154900
       C                  1.48243000   -2.03601200   -1.42852600
       C                  3.17201400    2.29221300    0.37657900
       C                  2.69119300   -0.08947100   -0.31180400
       Ge                -2.23007700    0.02315500   -1.31621400
       C                  4.24853200    2.62636600   -0.66748500
       H                  4.75958300    3.55712400   -0.40139500
       H                  4.99811500    1.83473800   -0.72532200
       H                  3.78194400    2.74726700   -1.64807500
       C                  2.22633000    3.49181300    0.49598400
       H                  1.82079300    3.74167700   -0.48669800
       H                  1.39072300    3.26467200    1.16313900
       H                  2.76227700    4.36220800    0.88290900
       C                  3.82937700    2.03466600    1.74067900
       H                  4.27681900    2.96316500    2.10733100
       H                  3.08454900    1.69813000    2.46585500
       H                  4.61884300    1.28452300    1.67728400
       C                  0.54539900   -2.65104800   -0.38056400
       H                  1.01350400   -2.61318800    0.60864500
       H                 -0.39928900   -2.10570700   -0.33069600
       H                  0.33936600   -3.69683500   -0.62961200
       C                  2.74369300   -2.90165500   -1.55843200
       H                  2.44795200   -3.86813700   -1.97531600
       H                  3.46684500   -2.44427500   -2.23812400
       H                  3.23143500   -3.08725200   -0.60038600
       C                  0.79031800   -2.00663700   -2.79582000
       H                 -0.11014000   -1.39090100   -2.76533700
       H                  1.46435400   -1.59661700   -3.55254100
       H                  0.50272300   -3.02089000   -3.08577600
       C                  3.94987300   -0.74518300    0.15373200
       C                  5.07597800   -0.80916500   -0.66419300
       C                  3.98926500   -1.31655600    1.42498000
       C                  6.23241000   -1.43756500   -0.21543200
       H                  5.03461800   -0.37631600   -1.65781900
       C                  5.14327700   -1.95037800    1.87187000
       H                  3.10919200   -1.25728700    2.05603700
       C                  6.26717600   -2.01114900    1.05256400
       H                  7.10466000   -1.48507800   -0.85718300
       H                  5.16521800   -2.39654000    2.85931100
       H                  7.16720900   -2.50489500    1.40039400

80
compound IN3-   M06-2X/6-311+G(d,p)  E=-4111.99266a.u
      C                 -0.56617300    0.14466800   -0.05532600
       C                  0.49970000   -1.10758700    1.90454200
       H                  1.33795100   -0.42763000    1.76768100
       H                  0.22635600   -1.10928100    2.96508200
       H                  0.83870500   -2.12629800    1.66593600
       C                 -2.10457200   -2.26589100    2.45338800
       H                 -1.31567500   -3.02612000    2.43423000
       H                 -2.02262400   -1.74907900    3.41730100
       H                 -3.06225000   -2.78664500    2.43748300
       C                 -0.66632600   -0.69953400    1.02601300
       C                 -1.97516900   -1.30134700    1.28766300
       C                 -2.99949400   -0.97741500    0.43203000
       Si                -4.74330900   -1.56939500    0.51471200
       C                 -5.55131600   -1.32214200    2.21611600
       H                 -6.62672300   -1.52195500    2.16168500
       H                 -5.12535900   -1.97662000    2.98047100
       H                 -5.41379100   -0.28983400    2.55003200
       C                 -4.91865300   -3.40543300    0.07144700
       H                 -4.34334200   -4.03737000    0.75369400
       H                 -5.96456000   -3.72806000    0.10434600
       H                 -4.53616800   -3.57592100   -0.93863900
       C                 -5.81463400   -0.60744600   -0.70742600
       H                 -5.94281200    0.42740400   -0.37799000
       H                 -5.35115900   -0.58545700   -1.69785200
       H                 -6.80809700   -1.05835800   -0.79731400
       Si                -3.15095200    2.26486600   -0.56847300
       C                 -1.80360900    3.60199800   -0.63290600
       H                 -2.24206900    4.60565300   -0.58515100
       H                 -1.13262900    3.47572500    0.22033400
       H                 -1.20144500    3.52301900   -1.54188800
       C                 -3.89615800    2.37560500    1.17703100
       H                 -4.81537800    1.78761100    1.24902800
       H                 -3.18553000    1.96074600    1.89809500
       H                 -4.12533400    3.41056500    1.45690100
       C                 -4.49396000    2.85777900   -1.78105100
       H                 -4.88588500    3.83681100   -1.48254500
       H                 -4.06832800    2.95077600   -2.78442800
       H                 -5.32978000    2.15675800   -1.84233400
       Si                 0.90073000    0.86789500   -0.96958200
       N                  2.17956100   -0.58097600   -0.94784600
       N                  2.33517700    1.13485800    0.32034400
       C                  2.32340200   -1.83561800   -1.68823300
       C                  2.82404500    2.31782100    1.02970700
       C                  2.99923000    0.07410300   -0.14064300
       Ge                -2.26683900    0.07566000   -1.07907600
       C                  0.90107900   -2.35504700   -1.92600800
       H                  0.39585500   -2.54407600   -0.97561800
       H                  0.29971200   -1.61905800   -2.46569800
       H                  0.93379900   -3.27795800   -2.51153700
       C                  3.00040400   -1.56718700   -3.03983300
       H                  4.02852900   -1.22539700   -2.89536100
       H                  3.02272400   -2.48101300   -3.64138500
       H                  2.44663800   -0.79869700   -3.58305100
       C                  3.11431100   -2.89410700   -0.90894400
       H                  2.71999700   -2.99052200    0.10595600
       H                  3.00528200   -3.85801000   -1.41340100
       H                  4.17931400   -2.66216700   -0.85274000
       C                  1.58874400    3.19247800    1.26294000
       H                  1.16795900    3.51497400    0.30754000
       H                  0.82170000    2.62455200    1.79690200
       H                  1.85203700    4.07862800    1.84620900
       C                  3.84294800    3.09627400    0.18573900
       H                  4.09748800    4.04201200    0.67423400
       H                  4.76383100    2.52344900    0.05380900
       H                  3.41460700    3.31030900   -0.79641800
       C                  3.43339700    1.94990600    2.38943900
       H                  4.37547300    1.41142200    2.27852600
       H                  3.63187200    2.86174100    2.96016400
       H                  2.73521100    1.33025100    2.95783700
       C                  4.42012800   -0.28477900    0.13762100
       C                  5.41995600    0.01468100   -0.78605200
       C                  4.74656700   -0.96860700    1.30861200
       C                  6.73503400   -0.36993900   -0.54340300
       H                  5.15930300    0.55169300   -1.69186200
       C                  6.05905100   -1.35670600    1.54913400
       H                  3.95945600   -1.20162600    2.01847600
       C                  7.05511000   -1.05982200    0.62208600
       H                  7.50852600   -0.13312500   -1.26483100
       H                  6.30509800   -1.89474400    2.45719700
       H                  8.07837800   -1.36470300    0.80852900

80
compound TS3-   M06-2X/6-311+G(d,p)  E=-4111.97516a.u
      C                 -0.52848400   -0.04574000   -0.45302700
       C                  0.40631500   -0.40978900    1.92250000
       H                  1.35632800   -0.11981200    1.48325200
       H                  0.20682900    0.25649200    2.77165100
       H                  0.50911000   -1.42121400    2.33739200
       C                 -2.31999500   -0.78396500    2.82606400
       H                 -1.76775400   -1.64333400    3.22600000
       H                 -2.01827200    0.08596800    3.42607200
       H                 -3.38139100   -0.94970900    3.01069200
       C                 -0.71218300   -0.34622900    0.90001300
       C                 -2.04696800   -0.56606500    1.35175300
       C                 -3.04840200   -0.48833800    0.36801500
       Si                -4.69861500   -1.32566500    0.38514100
       C                 -5.80451100   -1.23385300    1.93475000
       H                 -6.79719800   -1.62126100    1.67960800
       H                 -5.40948600   -1.85994500    2.73965400
       H                 -5.92823600   -0.22063200    2.32044500
       C                 -4.37859300   -3.17714900    0.15383100
       H                 -3.77044900   -3.56083600    0.97850500
       H                 -5.31265300   -3.74771200    0.12097300
       H                 -3.82871100   -3.34869500   -0.77486600
       C                 -5.75493000   -0.76318700   -1.07893200
       H                 -5.98669800    0.30436200   -1.05253800
       H                 -5.22511000   -0.95946700   -2.01434100
       H                 -6.70091800   -1.31461300   -1.09229800
       Si                -3.22359900    1.84278800   -0.10091800
       C                 -1.85016100    2.72078800    0.86472600
       H                 -2.27603400    3.60345000    1.35593700
       H                 -1.42137800    2.06971100    1.62974800
       H                 -1.04644500    3.04128600    0.20131000
       C                 -4.70666600    2.01962500    1.09496000
       H                 -5.63142900    1.55800700    0.74195200
       H                 -4.45770300    1.58174100    2.06582800
       H                 -4.90365300    3.08868400    1.23910400
       C                 -3.73203700    3.03031700   -1.51118700
       H                 -4.07825600    3.99360400   -1.11557600
       H                 -2.88686300    3.19864500   -2.18287100
       H                 -4.53815400    2.59024400   -2.10533700
       Si                 0.98784300    0.12346200   -1.53168400
       N                  2.28848100   -1.05534500   -0.70891300
       N                  2.34276800    1.07096300   -0.50719000
       C                  2.56039200   -2.48727300   -0.80572800
       C                  2.60021600    2.46748200   -0.16756600
       C                  3.03719300   -0.04013200   -0.29563600
       Ge                -2.22692700   -0.14741400   -1.43634000
       C                  4.06911900    2.88569400   -0.32444200
       H                  4.13851700    3.97345800   -0.23239600
       H                  4.71412400    2.44262600    0.43612600
       H                  4.44336100    2.59852100   -1.31056900
       C                  1.74959300    3.30284400   -1.13069600
       H                  2.10287100    3.17990700   -2.15679400
       H                  0.70717900    2.97760800   -1.09494800
       H                  1.79768300    4.35987200   -0.85595400
       C                  2.12981300    2.72068700    1.27163000
       H                  2.24303700    3.77726500    1.53342700
       H                  1.07893800    2.43934900    1.37191100
       H                  2.71832800    2.12427900    1.97479800
       C                  3.42084100   -2.79232000   -2.04003800
       H                  4.41679400   -2.35498400   -1.93374300
       H                  3.53371600   -3.87328900   -2.16945400
       H                  2.94610800   -2.37528000   -2.93079600
       C                  1.19013500   -3.15727600   -0.95981700
       H                  0.55889600   -2.93572500   -0.09590200
       H                  0.67477500   -2.77683000   -1.84585300
       H                  1.30811300   -4.23969300   -1.05964600
       C                  3.23975400   -3.03288600    0.45734700
       H                  3.23327100   -4.12608000    0.42530100
       H                  4.27710300   -2.70451800    0.54303000
       H                  2.69275300   -2.70863200    1.34656900
       C                  4.42143500   -0.12283400    0.25233700
       C                  5.52170200   -0.16676900   -0.60193300
       C                  4.61788300   -0.14231900    1.63255900
       C                  6.80934100   -0.22794800   -0.08007100
       H                  5.36068300   -0.13746100   -1.67413500
       C                  5.90549900   -0.20358500    2.15410600
       H                  3.75498900   -0.11960900    2.29016800
       C                  7.00302900   -0.24578300    1.29854600
       H                  7.66214500   -0.25731900   -0.74851300
       H                  6.05254300   -0.22032000    3.22777600
       H                  8.00673800   -0.29234500    1.70497400

80
compound 11-   M06-2X/6-311+G(d,p)  E=-4112.00897a.u
      Ge                -2.09333500   -0.01592200   -1.58266300
       C                 -0.51024200    0.02439500   -0.54747900
       C                 -3.13620200    0.00781300    0.23701300
       Si                 1.04387400    0.03091900   -1.52998100
       C                 -0.77419600    0.05695200    0.88334200
       Si                -4.19863200    1.54574800    0.24204200
       Si                -4.03554300   -1.62735000    0.29179300
       C                 -2.07449000    0.05669400    1.30562600
       N                  2.33036800    1.08808600   -0.50534100
       N                  2.34068700   -1.04944200   -0.54140600
       C                  3.05387100    0.01656000   -0.20317500
       C                  0.36868500    0.12693400    1.87524400
       C                 -5.01960700    1.92004000   -1.42200400
       C                 -3.09788500    3.00958400    0.70333700
       C                 -5.65317200    1.52548800    1.47227600
       C                 -5.47648300   -1.69355100   -0.93509500
       C                 -2.84827400   -3.04893800   -0.08791200
       C                 -4.78896800   -2.04272500    1.98706200
       C                 -2.44802700    0.17471000    2.77367900
       C                  2.66956500    2.50899900   -0.50820800
       C                  2.63750700   -2.47848800   -0.49842500
       C                  4.44250100    0.00757100    0.34106900
       H                  0.84657500    1.11275600    1.84062300
       H                  1.13834500   -0.60458100    1.61543000
       H                  0.04689700   -0.05791100    2.90208400
       H                 -4.27902000    2.24129500   -2.15775500
       H                 -5.76613900    2.71323400   -1.30463100
       H                 -5.51854100    1.03799100   -1.83126800
       H                 -2.83840500    2.98425700    1.76556000
       H                 -3.58333000    3.96660400    0.48913200
       H                 -2.16510900    2.94977400    0.13294200
       H                 -6.36507300    0.73083400    1.22738300
       H                 -6.19021300    2.47876000    1.41569900
       H                 -5.33384900    1.38383700    2.50758200
       H                 -6.26845500   -0.98710500   -0.66799700
       H                 -5.91431500   -2.69697000   -0.94802400
       H                 -5.13257000   -1.45442500   -1.94503700
       H                 -2.69847200   -3.17008100   -1.16347300
       H                 -3.21128600   -3.99668100    0.32276700
       H                 -1.87289000   -2.82384000    0.35569600
       H                 -4.00957300   -2.20666100    2.73585900
       H                 -5.37477400   -2.96484600    1.90431600
       H                 -5.45037300   -1.25321200    2.35400700
       H                 -2.07387500   -0.66493300    3.37272000
       H                 -3.53012000    0.19586700    2.90232300
       H                 -2.04538300    1.09093300    3.22438600
       C                  1.33243000    3.25089200   -0.61956700
       C                  3.54547300    2.84575800   -1.72412000
       C                  3.37714900    2.95543900    0.77839100
       C                  1.27526500   -3.18244200   -0.51453000
       C                  3.39406500   -2.89789300    0.76918700
       C                  3.44272300   -2.88657200   -1.74074800
       C                  5.53824200   -0.05083000   -0.51755700
       C                  4.64894800    0.04152200    1.72045100
       H                  0.80154900    2.94761500   -1.52528600
       H                  1.49917500    4.33125500   -0.65053500
       H                  0.69113000    3.00736900    0.23116600
       H                  4.51182600    2.33932500   -1.65105600
       H                  3.72588300    3.92407300   -1.78087200
       H                  3.04551200    2.51756800   -2.63779200
       H                  2.82832100    2.60433300    1.65605000
       H                  3.41046000    4.04836200    0.80717600
       H                  4.40240600    2.58639900    0.83420400
       H                  0.69165500   -2.89278100    0.36288600
       H                  1.40709100   -4.26809800   -0.52035600
       H                  0.70042200   -2.88920100   -1.39642300
       H                  4.43065500   -2.55685500    0.76591400
       H                  3.39832700   -3.98966200    0.83466300
       H                  2.89683300   -2.50284700    1.65915500
       H                  2.90878200   -2.57785700   -2.64170800
       H                  3.58977400   -3.97112900   -1.76400500
       H                  4.42475400   -2.40575800   -1.73333200
       H                  5.37033500   -0.07609100   -1.58912600
       C                  6.83123300   -0.07685100   -0.00158300
       C                  5.93861000    0.01373900    2.23541700
       H                  3.78788500    0.08809700    2.37928800
       H                  7.68001900   -0.12171300   -0.67433200
       C                  7.03279100   -0.04622300    1.37462600
       H                  6.09243600    0.03813100    3.30804100
       H                  8.03920800   -0.06833600    1.77651800

123
compound [K(18-c-6)][10]    M06-2X/6-311+G(d,p)  E=-5634.84234a.u
      Si                -1.04031000   -0.58361100   -0.28540800
       C                  0.00375100    2.61629400    0.08985900
       C                 -2.68115600    2.69210100   -0.33028600
       N                 -2.36339100   -0.78080800    1.06991200
       N                 -2.61910400   -1.44195000   -0.94686300
       C                 -3.18114700   -1.45443000    0.27034700
       Si                 1.81370800    2.34401500    0.16813500
       C                 -0.71629300    3.53044100    0.81709700
       Si                -4.40439300    2.70844100   -1.00984600
       C                 -2.15813400    3.58963600    0.56785300
       C                 -2.53133600   -0.30568100    2.44854700
       C                 -2.82967200   -2.37358300   -2.06455100
       C                 -4.47081500   -2.10388400    0.63313200
       C                  2.26482700    1.25540500    1.66105100
       C                  2.35738200    1.39798400   -1.37737000
       C                  2.92502000    3.88071200    0.23423100
       C                 -4.56945200    1.27929600   -2.22843200
       C                 -4.77066900    4.30921400   -1.94899600
       C                 -5.79023300    2.50246400    0.27329100
       C                 -1.29152700    0.53438900    2.76324500
       C                 -3.77260600    0.58125400    2.57719500
       C                 -2.60591200   -1.48358700    3.42932000
       C                 -1.96619500   -1.84016800   -3.21108500
       C                 -4.28758800   -2.44660800   -2.54042800
       C                 -2.36563300   -3.78317300   -1.66870800
       C                 -5.66997500   -1.47794700    0.28782500
       C                 -4.50133900   -3.33471300    1.28706100
       H                  1.81397400    0.26592500    1.51419200
       H                  1.82381200    1.67185200    2.57213800
       H                  3.33965300    1.13965700    1.83807000
       H                  3.44450500    1.32120800   -1.48754000
       H                  1.96655800    1.91076000   -2.26057900
       H                  1.90538300    0.39873600   -1.37138700
       H                  2.86456000    4.41357100    1.18527400
       H                  2.64646200    4.58239400   -0.55675800
       H                  3.97185500    3.59649000    0.07584500
       H                 -4.08223300    0.39643900   -1.80501100
       H                 -4.05387100    1.51175700   -3.16458900
       H                 -5.61362700    1.04218200   -2.45729100
       H                 -4.01321700    4.45917200   -2.72288800
       H                 -4.75336900    5.18396900   -1.29395100
       H                 -5.75192600    4.26684700   -2.43224100
       H                 -6.76158500    2.61104500   -0.22079700
       H                 -5.73476400    3.25184400    1.06714700
       H                 -5.76568300    1.52162300    0.75315800
       H                 -1.20455900    1.36737000    2.06106100
       H                 -0.38533600   -0.07638700    2.69076100
       H                 -1.35965600    0.93012300    3.77995100
       H                 -4.68650200    0.01952400    2.37064200
       H                 -3.69446400    1.41737500    1.87888700
       H                 -3.84129400    0.97551200    3.59535800
       H                 -1.76297600   -2.16143700    3.26451400
       H                 -3.53601200   -2.04230900    3.31711700
       H                 -2.55824300   -1.11127500    4.45645300
       H                 -0.91494100   -1.79978900   -2.90889600
       H                 -2.27324200   -0.82571700   -3.47629200
       H                 -2.05541200   -2.48697100   -4.08743400
       H                 -4.68283900   -1.45104900   -2.74718600
       H                 -4.93191200   -2.94029200   -1.81240300
       H                 -4.32369400   -3.02875500   -3.46553100
       H                 -3.02664200   -4.20540700   -0.90769900
       H                 -1.35346700   -3.73959900   -1.26110000
       H                 -2.37465300   -4.45087800   -2.53536500
       H                 -5.63926900   -0.52874300   -0.23683300
       C                 -6.88524500   -2.07325400    0.60341900
       C                 -5.71848800   -3.93545200    1.59335200
       H                 -3.56795300   -3.81847700    1.55454500
       H                 -7.81157700   -1.57806200    0.33746900
       C                 -6.91107000   -3.30396200    1.25429100
       H                 -5.73552000   -4.89472200    2.09721700
       O                  3.46375400   -1.77535100   -2.64045500
       O                  2.10824700   -2.69325500   -0.44239200
       O                  3.04106800   -2.39718400    2.11692600
       O                  5.07713600   -0.54496700    2.52817100
       O                  6.51553800    0.42254100    0.35302300
       O                  5.47419500    0.09406000   -2.20884200
       H                 -7.85891200   -3.77019100    1.49609800
       K                  3.99657100   -0.88397500   -0.02689500
       C                  2.09606300   -2.13595300   -2.75165000
       C                  3.85753200   -0.87154500   -3.65176900
       C                  1.78638300   -3.19176100   -1.72355200
       C                  1.53247000   -3.45444100    0.59805000
       C                  1.67058900   -2.69341900    1.89009900
       C                  3.25181700   -1.79664000    3.37721400
       C                  4.72056600   -1.48835200    3.51964500
       C                  6.39145300   -0.05498800    2.67031400
       C                  6.60702900    1.01680200    1.63244600
       C                  6.78930800    1.33676500   -0.69054900
       C                  6.77820000    0.58550900   -1.99691800
       C                  5.31719000   -0.54905900   -3.45905200
       H                  1.89221100   -2.53801600   -3.75319500
       H                  1.45754400   -1.25909200   -2.58792400
       H                  3.25692500    0.04418000   -3.59396700
       H                  3.71646800   -1.32525400   -4.64196300
       H                  0.71519200   -3.41604100   -1.78209200
       H                  2.35804800   -4.10849400   -1.92178400
       H                  2.02664500   -4.43339700    0.66213500
       H                  0.46068500   -3.59311500    0.40773400
       H                  1.08508100   -1.76903700    1.82192100
       H                  1.27707500   -3.30522100    2.71297700
       H                  2.94548200   -2.48073500    4.18002000
       H                  2.66715900   -0.87146900    3.45896500
       H                  4.90823700   -1.07449000    4.51892700
       H                  5.31581200   -2.40294100    3.39964600
       H                  7.11928200   -0.86535500    2.53157500
       H                  6.53188000    0.37554000    3.67057100
       H                  5.84715700    1.80249200    1.74031800
       H                  7.59891100    1.46639400    1.77183000
       H                  7.77440100    1.79790300   -0.54160900
       H                  6.02908100    2.12896100   -0.70894100
       H                  7.06563600    1.26664500   -2.80870400
       H                  7.49852500   -0.24254200   -1.96161900
       H                  5.91739300   -1.46790700   -3.48525300
       H                  5.65137100    0.11328500   -4.26810100
       Ge                -1.20312300    1.69917600   -1.20179800
       C                 -2.96970500    4.63965300    1.30182000
       H                 -3.06406100    4.39621400    2.36744400
       H                 -2.50225300    5.62794200    1.24289600
       H                 -3.97763500    4.72665200    0.89707100
       C                 -0.12165200    4.47810400    1.84072300
       H                 -0.74547100    4.53643100    2.73771800
       H                  0.87159100    4.15612600    2.15622000
       H                 -0.03125700    5.49908700    1.45000600

123
compound [K(18-c-6)][11]    M06-2X/6-311+G(d,p)  E=-5634.86781a.u
      Ge                -1.80887700   -0.62397500    0.41972100
       K                 -0.75230200    2.67061900    0.21728800
       C                 -0.10755700   -1.34269200    0.05601400
       C                 -2.60576900   -2.42596000   -0.19072300
       Si                 1.27381700   -0.17847900    0.33840000
       O                 -1.03379900    2.85321100    2.94144900
       O                  1.40311500    3.70543400    1.84288800
       O                  1.57912000    3.78583300   -0.94593400
       O                 -0.68095700    3.63989300   -2.55036600
       O                 -3.01858600    2.64840700   -1.38353400
       O                 -3.37102800    2.96883400    1.38410900
       C                 -0.17883900   -2.71899800   -0.40917800
       Si                -3.58079400   -3.13116200    1.25302000
       Si                -3.60896900   -2.02892400   -1.72603300
       C                 -1.41567600   -3.28509900   -0.54198600
       N                  2.75792400   -1.15007400    1.11188600
       N                  2.64996100   -0.60068100   -0.94973100
       C                  3.46200200   -1.07520400   -0.01219700
       C                  0.03264900    3.32045700    3.73598900
       C                 -2.30101400    3.11596000    3.50400100
       C                  1.32542700    2.96778400    3.04727000
       C                  2.62056500    3.48190400    1.16049700
       C                  2.60248600    4.28768200   -0.11245300
       C                  1.53630100    4.41589500   -2.20628000
       C                  0.61905300    3.62073300   -3.09878500
       C                 -1.56157400    2.78077700   -3.25036700
       C                 -2.96186800    3.01040900   -2.74424200
       C                 -4.28927300    2.89438800   -0.81555600
       C                 -4.33504200    2.32001200    0.57602900
       C                 -3.34663900    2.40769700    2.68343300
       C                  1.09219300   -3.48834000   -0.69396900
       C                 -4.57048000   -1.80305600    2.17416000
       C                 -2.35353400   -3.89225400    2.46430200
       C                 -4.84461300   -4.46543200    0.78553800
       C                 -5.24533600   -1.16327100   -1.32374400
       C                 -2.64821300   -0.85366100   -2.85695900
       C                 -4.06177900   -3.53943100   -2.76987800
       C                 -1.59956800   -4.73757600   -0.94345000
       C                  3.15709700   -1.48905500    2.47867900
       C                  2.89003200   -0.19923200   -2.33482300
       C                  4.90100300   -1.41669800   -0.18894100
       H                  0.00423400    2.84353800    4.72513000
       H                 -0.03920000    4.40873000    3.86848000
       H                 -2.49028300    4.19794400    3.51897100
       H                 -2.34191000    2.73902900    4.53495800
       H                  2.17049600    3.22323000    3.70218200
       H                  1.35013800    1.89326600    2.82353600
       H                  2.72362700    2.41410700    0.92426600
       H                  3.46690800    3.80549900    1.78336200
       H                  2.42411100    5.34863700    0.10882100
       H                  3.57524900    4.19148600   -0.61526100
       H                  2.53898300    4.43410000   -2.65639900
       H                  1.17835800    5.44896600   -2.10489000
       H                  0.61299400    4.05924200   -4.10642400
       H                  0.98522300    2.58910100   -3.16892300
       H                 -1.26797100    1.73394500   -3.09777600
       H                 -1.53013400    2.99933900   -4.32649900
       H                 -3.23132900    4.06844300   -2.86689100
       H                 -3.66245400    2.39789800   -3.32858600
       H                 -5.07054100    2.41179500   -1.41908400
       H                 -4.48180200    3.97581100   -0.79297300
       H                 -5.34080800    2.47572100    0.99191400
       H                 -4.11614400    1.24701100    0.54665100
       H                 -3.10748800    1.33911400    2.61658400
       H                 -4.32760800    2.52983600    3.16367900
       H                  1.76954000   -3.41463900    0.16268100
       H                  1.62236300   -3.05703500   -1.54982200
       H                  0.91224600   -4.54398100   -0.90123100
       H                 -3.90338600   -1.18303000    2.77893300
       H                 -5.30482300   -2.26835900    2.83946400
       H                 -5.10628200   -1.14170100    1.48811400
       H                 -1.94047600   -4.82563700    2.07289100
       H                 -2.82056200   -4.10438200    3.43038500
       H                 -1.51924200   -3.20098500    2.62170300
       H                 -5.60176300   -4.08280700    0.09476700
       H                 -5.36427200   -4.80647900    1.68686600
       H                 -4.37877700   -5.33881000    0.32327100
       H                 -5.91900500   -1.78737400   -0.73041000
       H                 -5.76108100   -0.91142300   -2.25625700
       H                 -5.07280200   -0.23491300   -0.77256700
       H                 -2.76629500    0.17068800   -2.49134400
       H                 -3.00395300   -0.90477400   -3.89100200
       H                 -1.58087600   -1.09852700   -2.83478000
       H                 -3.17298000   -4.01466700   -3.19177400
       H                 -4.69907900   -3.22076900   -3.60119900
       H                 -4.60885700   -4.29243500   -2.19679400
       H                 -1.13323300   -4.96542100   -1.90786900
       H                 -2.65442900   -4.99359300   -1.03037000
       H                 -1.15781200   -5.41838200   -0.20555600
       C                  1.85050400   -1.68848100    3.25370200
       C                  3.95676400   -0.33616900    3.10198700
       C                  3.97636900   -2.78400500    2.54669200
       C                  1.51044700   -0.20567300   -3.00519600
       C                  3.81236600   -1.15811100   -3.09699700
       C                  3.47669200    1.22100000   -2.36326500
       C                  5.88745300   -0.44813700   -0.01841900
       C                  5.25956900   -2.71516400   -0.55111200
       H                  1.24147900   -0.78054900    3.22455500
       H                  2.06341900   -1.93684600    4.29626400
       H                  1.26193500   -2.49147700    2.80345900
       H                  4.90690000   -0.19941300    2.57984300
       H                  4.17199000   -0.54360700    4.15424600
       H                  3.38331900    0.59200600    3.03629800
       H                  3.46884300   -3.58462900    2.00303800
       H                  4.07828100   -3.09004100    3.59118700
       H                  4.97819900   -2.65811500    2.13461600
       H                  1.09571700   -1.21677600   -3.01362000
       H                  1.58152400    0.16125100   -4.03323200
       H                  0.81100300    0.42104800   -2.44430200
       H                  4.84983900   -1.08461100   -2.76851400
       H                  3.77774200   -0.91058300   -4.16141200
       H                  3.47842000   -2.19139000   -2.97483800
       H                  2.83103500    1.89420400   -1.79286000
       H                  3.56212400    1.58342100   -3.39344300
       H                  4.47526900    1.22583100   -1.91718800
       H                  5.60218200    0.55959900    0.26535000
       C                  7.22687600   -0.77464300   -0.21186200
       C                  6.59594300   -3.03987700   -0.74429500
       H                  4.48241300   -3.46130400   -0.68088200
       H                  7.99207400   -0.01904800   -0.07866900
       C                  7.58132600   -2.06933900   -0.57639800
       H                  6.87075100   -4.04911300   -1.02681200
       H                  8.62362600   -2.32328800   -0.72827800

94
compound SiIN2-    M06-2X/6-311+G(d,p)  E=-2707.92944a.u
      C                 -0.55067400    1.53656200   -0.65558600
       C                 -0.83534400    0.62433400    0.49745100
       C                 -1.93452300   -0.19353200    0.33198900
       C                 -2.65525700   -0.11605100   -0.91433600
       Si                -4.22506000   -0.99557300   -1.32884700
       C                 -5.49248500   -1.03532700    0.08162300
       H                 -6.45677700   -1.40159500   -0.28730100
       H                 -5.17306100   -1.68017200    0.90497600
       H                 -5.64189500   -0.02940400    0.48536900
       C                 -3.99932000   -2.79631700   -1.90279900
       H                 -3.72612100   -3.46199300   -1.08055600
       H                 -4.92803600   -3.17421700   -2.34385100
       H                 -3.21448400   -2.85191500   -2.66345700
       C                 -5.07099600   -0.13269000   -2.78495200
       H                 -5.32935600    0.89850700   -2.53012800
       H                 -4.41382100   -0.09553700   -3.65787200
       H                 -5.98794000   -0.66283500   -3.06331700
       Si                -1.17314100    3.32499700   -0.36977800
       C                 -0.02771800    4.63003300    0.42236600
       H                 -0.66283500    5.50996200    0.57967300
       H                  0.43980800    4.38703100    1.37543700
       H                  0.75889700    4.92304500   -0.27788800
       C                 -2.68682400    3.23586900    0.76101600
       H                 -3.25751900    4.16797100    0.69782000
       H                 -3.33295500    2.40500000    0.46420000
       H                 -2.40060600    3.08504200    1.80605100
       C                 -1.62290400    4.25741500   -1.96129300
       H                 -1.63773900    5.33481800   -1.76096600
       H                 -0.87994900    4.06101400   -2.73981800
       H                 -2.59289800    3.95542100   -2.35823800
       Si                 1.09255500    1.47186100   -1.64984000
       N                  1.54355900   -0.42675600   -1.71552000
       N                  2.45872300    0.98019500   -0.36590700
       C                  1.12268300   -1.63418400   -2.44674500
       C                  3.51756500    1.74122900    0.31522000
       C                  2.53053100   -0.25963500   -0.84643900
       C                  4.71738600    1.98852400   -0.61219800
       H                  5.40861200    2.69627200   -0.14413400
       H                  5.26746500    1.06782600   -0.80933600
       H                  4.37165700    2.40972400   -1.55967500
       C                  2.89771100    3.09107600    0.66460300
       H                  2.56172300    3.59783700   -0.24263500
       H                  2.04261500    2.94260400    1.32146400
       H                  3.62923700    3.72740400    1.16942900
       C                  3.96927600    1.05569600    1.61131200
       H                  4.55781000    1.76152700    2.20520100
       H                  3.09827100    0.75096500    2.19600100
       H                  4.59146800    0.18028300    1.41905000
       C                  0.10494300   -2.39778900   -1.59259600
       H                  0.57215300   -2.71707300   -0.65487700
       H                 -0.74941700   -1.75820000   -1.36473300
       H                 -0.24842000   -3.28722000   -2.12454300
       C                  2.27176500   -2.58196800   -2.82720700
       H                  1.86975700   -3.33124400   -3.51439900
       H                  3.07156100   -2.04445300   -3.34215100
       H                  2.69316400   -3.10978300   -1.97145000
       C                  0.47992100   -1.16368900   -3.75517500
       H                 -0.33786300   -0.46497600   -3.57441200
       H                  1.22355500   -0.66504900   -4.38228800
       H                  0.07692800   -2.02362400   -4.29675500
       C                  3.57983100   -1.26404300   -0.49386200
       C                  4.74642000   -1.39170800   -1.24594100
       C                  3.37478000   -2.09723000    0.60421600
       C                  5.69928500   -2.34393700   -0.90402100
       H                  4.89486300   -0.75440200   -2.11039600
       C                  4.32601700   -3.05378700    0.94330000
       H                  2.47522100   -1.97633200    1.19626300
       C                  5.48939100   -3.17904500    0.19043900
       H                  6.60273100   -2.43928500   -1.49526400
       H                  4.15881900   -3.69829700    1.79846100
       H                  6.23112800   -3.92388300    0.45492200
       Si                -1.90481100    1.05902600   -2.06383100
       C                 -2.42667200   -1.09532300    1.41692300
       C                 -2.95047600   -0.56938200    2.60075800
       C                 -2.42999600   -2.48262700    1.24886700
       C                 -3.47230900   -1.40410900    3.58289100
       H                 -2.94667200    0.50724000    2.73627300
       C                 -2.94687000   -3.32203600    2.23007400
       H                 -2.01733400   -2.89794600    0.33528500
       C                 -3.47583000   -2.78478600    3.40102100
       H                 -3.88124100   -0.97655400    4.49187600
       H                 -2.94011000   -4.39649500    2.08022300
       H                 -3.88590500   -3.43594800    4.16483400
       C                 -0.03991800    0.55275500    1.74746300
       C                  0.21134600    1.67258800    2.55088500
       C                  0.42702500   -0.68412800    2.22499600
       C                  0.87032200    1.56586000    3.77196800
       H                 -0.15354600    2.63901400    2.23045500
       C                  1.08017500   -0.79968700    3.44571900
       H                  0.24244300   -1.56754400    1.62295700
       C                  1.30608100    0.32722100    4.23342600
       H                  1.03311700    2.45599200    4.37093800
       H                  1.41358700   -1.77503700    3.78620400
       H                  1.81429800    0.24117600    5.18697600

94
compound SiIN3-    M06-2X/6-311+G(d,p)  E=-2707.9311a.u
       C                 -0.51639400   -0.84566300   -0.33309000
       C                 -0.74921200    0.56526500   -0.38898800
       C                 -2.07528900    0.99622400   -0.13195000
       C                 -3.05804600   -0.00312200    0.14662500
       Si                -4.87378800    0.24869500    0.31549800
       C                 -5.60588600    1.26582000   -1.10188700
       H                 -6.69690600    1.31675400   -1.02185300
       H                 -5.21309500    2.28672400   -1.08977900
       H                 -5.34949500    0.81995200   -2.06670700
       C                 -5.47656500    1.07213400    1.92206800
       H                 -5.40653100    2.16093400    1.87877900
       H                 -6.52576900    0.80998900    2.09607000
       H                 -4.89406000    0.72227900    2.77912600
       C                 -5.73533300   -1.43461100    0.33650800
       H                 -5.44291900   -2.05915500   -0.51071900
       H                 -5.48261500   -1.96703400    1.25740800
       H                 -6.82228600   -1.30896800    0.31017900
       Si                -2.73115800   -3.78512300   -0.14535200
       C                 -1.19483200   -4.88265700   -0.14858500
       H                 -1.50934200   -5.92559200   -0.27225500
       H                 -0.51746400   -4.61983000   -0.96350500
       H                 -0.62414300   -4.78828500    0.77672200
       C                 -3.59917700   -4.11708500   -1.79860700
       H                 -4.52614900   -3.55071900   -1.90692300
       H                 -2.94022100   -3.84011600   -2.62521100
       H                 -3.83720700   -5.18288300   -1.88900000
       C                 -3.85789600   -4.46106800    1.22009200
       H                 -3.90240900   -5.55246400    1.13833700
       H                 -3.47194100   -4.20846300    2.21048800
       H                 -4.87554900   -4.07602300    1.14013300
       Si                 0.96630700   -1.86255800    0.12404400
       N                  2.01414900   -0.63371900    1.17668000
       N                  2.51281100   -1.17661500   -0.83647700
       C                  1.95217500   -0.14217900    2.55555400
       C                  3.26409200   -1.73075200   -1.96599300
       C                  2.97404600   -0.58559500    0.26754000
       Si                -2.12446400   -1.54402600    0.09313200
       C                  0.46448100    0.00528100    2.89570100
       H                 -0.01712000    0.72315700    2.22785000
       H                 -0.05582900   -0.94777900    2.77354400
       H                  0.35238300    0.33738000    3.93146800
       C                  2.58294100   -1.17992800    3.49621400
       H                  3.65182600   -1.28354700    3.29296000
       H                  2.45952300   -0.87100900    4.53888900
       H                  2.10204400   -2.15006500    3.35331300
       C                  2.64484000    1.21439500    2.73901400
       H                  2.32242700    1.91471500    1.96518100
       H                  2.36617200    1.62143000    3.71517600
       H                  3.73271500    1.13136000    2.70838700
       C                  2.21431200   -2.18727600   -2.98523900
       H                  1.51974900   -2.89477600   -2.52460000
       H                  1.63636900   -1.33690700   -3.35138700
       H                  2.70022900   -2.67473900   -3.83468700
       C                  4.08735200   -2.95051400   -1.52352800
       H                  4.57371600   -3.41684300   -2.38641000
       H                  4.86469700   -2.65348300   -0.81564000
       H                  3.43316800   -3.68143100   -1.04284400
       C                  4.18256900   -0.69483800   -2.62749000
       H                  5.05693000   -0.47218500   -2.01400700
       H                  4.53407900   -1.08523300   -3.58723000
       H                  3.63642200    0.23431600   -2.80346800
       C                  4.33921200   -0.02180700    0.46772800
       C                  5.33884300   -0.76142700    1.09578400
       C                  4.60204200    1.27978400    0.04084700
       C                  6.59962900   -0.20437600    1.29257900
       H                  5.12521200   -1.77098400    1.43009800
       C                  5.85920800    1.83545400    0.24279700
       H                  3.81012800    1.84758100   -0.43683600
       C                  6.86041300    1.09463100    0.86750900
       H                  7.37547900   -0.78336100    1.78031900
       H                  6.05670800    2.84973800   -0.08467500
       H                  7.84081800    1.52967700    1.02476500
       C                  0.30885500    1.55431600   -0.71251800
       C                  1.06309500    1.42332800   -1.88799200
       C                  0.53366600    2.69872300    0.06844600
       C                  1.94812300    2.41468100   -2.29700900
       H                  0.90168900    0.54161400   -2.49638300
       C                  1.43084000    3.68599800   -0.32687200
       H                 -0.03036900    2.82525200    0.98626100
       C                  2.13358700    3.55919000   -1.52234100
       H                  2.48678100    2.30375800   -3.23297500
       H                  1.56921300    4.56440200    0.29465700
       H                  2.81506100    4.33835900   -1.84627600
       C                 -2.46750300    2.42926600   -0.21025200
       C                 -2.33497600    3.15704600   -1.40019000
       C                 -3.01366000    3.08379900    0.89859900
       C                 -2.74539400    4.48200500   -1.48032700
       H                 -1.90430300    2.66341300   -2.26473400
       C                 -3.43078700    4.40919900    0.82217100
       H                 -3.09804000    2.53509800    1.83042500
       C                 -3.30160000    5.11549700   -0.37040600
       H                 -2.63627100    5.02293600   -2.41420500
       H                 -3.85293300    4.89276500    1.69711300
       H                 -3.62646900    6.14796900   -0.43433700

94
compound 8-    M06-2X/6-311+G(d,p)  E=-2707.93541a.u
      C                  0.33152800   -1.18837400   -0.07052400
       C                  3.00737800   -0.91182800    0.03407100
       Si                -1.33416300   -1.98037900    0.11852500
       Si                 3.89617600   -1.23662200    1.66825400
       Si                 4.09058700   -1.06028900   -1.49562500
       N                 -2.43393700   -0.72866200    1.07955200
       N                 -2.64576200   -1.08979800   -1.01604600
       C                 -3.25189600   -0.56289300    0.04660300
       C                  4.15554700   -3.07188700    2.05853600
       C                  2.83797100   -0.53061900    3.06518300
       C                  5.67230500   -0.55982100    1.79430000
       C                  5.06181200   -2.68466400   -1.49722600
       C                  2.99170100   -1.00743300   -3.03229500
       C                  5.39205000    0.30163900   -1.70390400
       C                 -2.58774300   -0.39107700    2.49462900
       C                 -3.15661900   -1.39252900   -2.35307400
       C                 -4.65317500   -0.04949800    0.10766000
       H                  3.22197500   -3.55214900    2.35732900
       H                  4.88165100   -3.17028600    2.87373600
       H                  4.53503400   -3.61965900    1.19247100
       H                  2.81140800    0.56122600    3.08397300
       H                  3.18981300   -0.88480900    4.03909400
       H                  1.81018900   -0.88004800    2.91888700
       H                  6.33552100   -1.15659400    1.15937100
       H                  6.02014000   -0.67761000    2.82672400
       H                  5.79538500    0.48460800    1.50691500
       H                  5.81259500   -2.70699700   -0.70158700
       H                  5.58730200   -2.79903300   -2.45096100
       H                  4.39600900   -3.54078600   -1.36289600
       H                  2.49514700   -1.96832200   -3.19014100
       H                  3.56593100   -0.75702400   -3.92958700
       H                  2.20934400   -0.25341600   -2.89915000
       H                  4.94592600    1.28177300   -1.88769400
       H                  6.02653200    0.04879500   -2.56120800
       H                  6.03408600    0.38629500   -0.82392500
       C                 -3.51527400   -1.39594700    3.19382100
       C                 -3.11405800    1.03660800    2.68632600
       C                 -1.18475600   -0.49670500    3.10285800
       C                 -1.93279900   -1.79493500   -3.18517300
       C                 -3.82828000   -0.17564200   -3.00310200
       C                 -4.13984200   -2.57280100   -2.31877900
       C                 -5.69608100   -0.92660600    0.40369000
       C                 -4.93297400    1.29704200   -0.12420000
       H                 -4.53441800   -1.31734600    2.80830800
       H                 -3.54140400   -1.20011300    4.27039100
       H                 -3.15124100   -2.41217400    3.02629600
       H                 -2.55457200    1.73145600    2.05492100
       H                 -2.98447400    1.33226600    3.73161000
       H                 -4.17571700    1.11349800    2.44518300
       H                 -0.78020100   -1.50237700    2.95768900
       H                 -1.22075800   -0.28273500    4.17453200
       H                 -0.50619300    0.20721600    2.61666500
       H                 -1.20995000   -0.97773200   -3.23708000
       H                 -2.23797000   -2.06307600   -4.20021200
       H                 -1.42866400   -2.65149500   -2.73052000
       H                 -4.77901000    0.06725900   -2.52606000
       H                 -4.02351200   -0.38942300   -4.05802700
       H                 -3.17423400    0.69772800   -2.94162200
       H                 -3.67285000   -3.42278000   -1.81651200
       H                 -4.41553000   -2.86654800   -3.33667200
       H                 -5.05329400   -2.30301100   -1.78451400
       H                 -5.47020000   -1.97129700    0.59133500
       C                 -7.00793100   -0.46523800    0.45831400
       C                 -6.24325800    1.75772300   -0.06828100
       H                 -4.11288200    1.97405300   -0.33609800
       H                 -7.81307500   -1.15379300    0.68784500
       C                 -7.28348600    0.87773600    0.22030400
       H                 -6.45297700    2.80602300   -0.24737000
       H                 -8.30484000    1.23841400    0.26292700
       Si                 1.67866200   -2.39733600   -0.07530500
       C                  2.19067500    0.35682800   -0.00017900
       C                  0.82662600    0.17500100   -0.04666500
       C                  2.81946000    1.69598600   -0.16428000
       C                  2.50118200    2.49451500   -1.27568900
       C                  3.77535600    2.19856700    0.72675700
       C                  3.11674400    3.72053200   -1.49165600
       H                  1.76455500    2.13025800   -1.98292400
       C                  4.39954400    3.42321300    0.51310900
       H                  4.02504500    1.62857600    1.61104000
       C                  4.07924100    4.19173700   -0.60152800
       H                  2.85122300    4.30651700   -2.36499600
       H                  5.13748800    3.77914600    1.22448200
       H                  4.56849900    5.14385100   -0.77280300
       C                 -0.07757000    1.36271800   -0.06784100
       C                  0.00035100    2.34867400    0.92239800
       C                 -0.97845700    1.55766900   -1.11836500
       C                 -0.78298700    3.49619400    0.86089600
       H                  0.70559700    2.21355100    1.73613900
       C                 -1.75572800    2.70846800   -1.19095400
       H                 -1.04216100    0.79838700   -1.88816000
       C                 -1.66461600    3.68437800   -0.19967100
       H                 -0.69997800    4.24760000    1.63864800
       H                 -2.42974800    2.85199500   -2.03033100
       H                 -2.26794700    4.58375800   -0.25831200

