50
i0(b1)
   H      1.63505600     -1.38560400      1.83000200
   C      1.08667400     -0.75412100      1.13627200
   C     -0.30262400     -0.82926600      1.08525800
   H     -0.82816400     -1.51555700      1.74537100
   C     -1.04177900     -0.03124000      0.20186600
   C     -2.56264200     -0.05080900      0.24548800
   C     -0.33854000      0.85498700     -0.62543600
   H     -0.87896100      1.51087900     -1.30231100
   C      1.05201600      0.92893100     -0.58222800
   H      1.57282000      1.62428100     -1.23488600
   C      1.77180200      0.12627700      0.30014100
   H      2.85571100      0.18677300      0.33724400
   H     -5.08277200     -1.23818200      0.52285100
   C     -5.53109900     -0.51051100     -0.14895200
   C     -6.89992300     -0.26406800     -0.06504200
   H     -7.49957700     -0.80007400      0.66575500
   C     -7.49850900      0.66844300     -0.91087000
   H     -8.56455800      0.86562600     -0.84215100
   C     -6.71636300      1.34507400     -1.84475200
   H     -7.16977700      2.07582700     -2.50892900
   C     -5.34711300      1.09709000     -1.91993200
   H     -4.74194600      1.64577300     -2.63845000
   C     -4.73104900      0.17224000     -1.07199400
   C     -3.23462800     -0.04817100     -1.13812400
   H     -2.80682700      0.73760500     -1.76864100
   H     -3.01717700     -0.99817700     -1.64616600
   H     -2.85186100     -0.96455200      0.78033500
   H     -5.82928500      2.97206400      2.85937600
   H     -4.99836600      0.67496100      2.67758400
   H     -4.46154400      1.36297300      4.20738400
   C     -4.33264100      1.43246100      3.11814200
   C     -4.76757900      2.81918800      2.62991300
   H     -5.24226700      2.37561900      0.57480200
   C     -4.53976200      3.01331600      1.12669300
   H     -4.22247300      3.59055400      3.18898200
   H     -4.77641100      4.04959100      0.84687500
   C     -2.85637700      1.10252300      2.74994600
   H     -2.64205400      0.08830100      3.11140300
   B     -2.82839400      1.20919100      1.17611300
   C     -3.08326000      2.68601300      0.68113600
   H     -2.37665600      2.76177500      4.10405100
   C     -1.85511800      2.10716800      3.39184700
   H     -3.04578600      2.79777900     -0.41002200
   H     -2.57498800      4.47950600      1.83428900
   H     -1.11072500      1.55478800      3.97724900
   C     -2.04866300      3.65044100      1.34013400
   C     -1.11720000      2.96462000      2.35289100
   H     -1.43027300      4.10724100      0.55807300
   H     -0.41656200      2.31827600      1.80440600
   H     -0.50383500      3.72022700      2.86027400

52
i1(b1)
   H      0.63908200     -2.35510200      2.30797100
   C      0.40505000     -1.75577500      1.43146000
   C     -0.81631100     -1.08823300      1.36046700
   H     -1.51721600     -1.17216200      2.18743000
   C     -1.17190100     -0.30414600      0.24854300
   C     -2.46373600      0.46490300      0.22862000
   C     -0.23922300     -0.23820900     -0.80166300
   H     -0.46452900      0.36660800     -1.67500200
   C      0.98026500     -0.91519300     -0.74501500
   H      1.66969700     -0.84776900     -1.58360300
   C      1.31740100     -1.67439700      0.37645400
   H      2.26256400     -2.20875300      0.42004100
   H     -4.73858300     -1.35790900     -0.41028300
   C     -5.26943000     -0.50734200     -0.83363000
   C     -6.66021000     -0.52934200     -0.89750900
   H     -7.20462700     -1.39409600     -0.52660300
   C     -7.35391100      0.55615500     -1.43405800
   H     -8.43958500      0.54559900     -1.47891100
   C     -6.63960300      1.65093100     -1.91640400
   H     -7.16671500      2.50152100     -2.34099800
   C     -5.24652100      1.66338000     -1.85034300
   H     -4.69973100      2.52724100     -2.22120700
   C     -4.53882900      0.59477400     -1.29518700
   C     -3.02887300      0.59833200     -1.20956000
   H     -2.64365300      1.51015800     -1.68223400
   H     -2.67381500     -0.24202500     -1.82511600
   H     -3.18478100     -0.11337200      0.82015600
   H     -5.23082300      1.51804200      3.62429000
   H     -3.29296200      0.19882200      2.95438900
   H     -2.89141300      1.10856500      4.40494900
   C     -3.10696700      1.21521700      3.32912600
   C     -4.38639000      2.04364900      3.15799400
   H     -5.01997100      1.42674500      1.19179700
   C     -4.70811200      2.35284300      1.69104200
   H     -4.27914500      2.98694600      3.71233500
   H     -5.57881400      3.02723100      1.65059900
   C     -1.88636900      1.82277400      2.59853400
   H     -1.05206800      1.13239300      2.81227700
   B     -2.24634500      1.94309800      0.99143100
   C     -3.51187000      2.96803600      0.93470600
   H     -2.11304500      3.35443200      4.14796300
   C     -1.54094000      3.21125200      3.21911100
   H     -3.83568700      3.13610900     -0.10058400
   H     -3.93505000      4.69026400      2.22201300
   H     -0.48803100      3.24670900      3.54531300
   C     -3.13746900      4.35636100      1.53973700
   C     -1.79365600      4.41041200      2.29000900
   H     -3.10013000      5.11144600      0.74344500
   H     -0.99098800      4.45644400      1.54564600
   H     -1.73441400      5.34119000      2.87239900
   F     -1.09150900      2.57030800      0.22839900
  Cs      1.43595600      1.97415500      1.35036200

28
i2(b1)
   H      1.05924800     -0.52265000      2.30176100
   C      0.47103700     -0.19395200      1.44541500
   C     -0.40787700     -1.08505900      0.86364900
   H     -0.50204200     -2.09010300      1.27403100
   C     -1.24963200     -0.72890600     -0.26247300
   C     -2.25408600     -1.56867900     -0.72356200
   C     -0.98984600      0.59456000     -0.79048300
   H     -1.51691300      0.92196700     -1.68175900
   C     -0.09141600      1.46744100     -0.19123600
   H      0.04885100      2.45278500     -0.63539400
   C      0.63058400      1.12227700      0.96002900
   H      1.33914600      1.80945400      1.41244100
   H     -5.29420300     -1.84437300     -0.15419800
   C     -5.31471000     -0.78672900     -0.40892200
   C     -6.28541800      0.04093400      0.14876700
   H     -7.03624700     -0.37747100      0.81451300
   C     -6.29929200      1.40861300     -0.15056500
   H     -7.05457800      2.05822400      0.28329100
   C     -5.34838700      1.92131500     -1.03018200
   H     -5.35506800      2.97828700     -1.28410300
   C     -4.38646800      1.07869900     -1.59829100
   H     -3.66010400      1.49072000     -2.29430100
   C     -4.34146900     -0.28487500     -1.28785200
   C     -3.23828200     -1.19645600     -1.80540200
   H     -2.75249900     -0.70421300     -2.66274700
   H     -3.70265900     -2.10738500     -2.20446200
   H     -2.36221500     -2.55177300     -0.26757800
  Cs     -3.06339500      0.96804100      1.85591000

53
i3(b1)
   H      1.70265800     -2.46187200     -0.82018100
   C      1.23896000     -1.48843500     -0.68798800
   C     -0.02785200     -1.39866600     -0.11318800
   H     -0.54125900     -2.30386200      0.20182800
   C     -0.64425300     -0.15839800      0.06473300
   C     -2.03776800     -0.08426900      0.67743000
   C      0.03553600      0.99679400     -0.33627200
   H     -0.42168100      1.97193800     -0.19175000
   C      1.30233000      0.90933900     -0.90744200
   H      1.81895800      1.81569700     -1.21044500
   C      1.90770700     -0.33387100     -1.08722800
   H      2.89582600     -0.40090400     -1.53331500
   H     -4.47442800     -1.03400200      1.52009600
   C     -5.04569800     -0.19740300      1.12671800
   C     -6.36611700     -0.03113000      1.54372400
   H     -6.79588200     -0.73177100      2.25402600
   C     -7.13001400      1.02641700      1.05603900
   H     -8.15776900      1.15601700      1.38251500
   C     -6.55860800      1.92524300      0.15671200
   H     -7.13855300      2.76247100     -0.22173900
   C     -5.23768400      1.75881900     -0.25132300
   H     -4.79871300      2.46800400     -0.94987600
   C     -4.46377100      0.69120000      0.21705400
   C     -3.05516100      0.51006800     -0.31101000
   H     -2.68598700      1.47561700     -0.66990900
   H     -3.07871900     -0.15360900     -1.18517300
   H     -2.33004400     -1.10359100      0.94417400
   H     -6.03086300      4.71173100      2.58369000
   H     -5.30148100      2.38768800      2.61947600
   H     -5.71798500      2.87011500      4.25696200
   C     -4.98856600      3.03089800      3.45103200
   C     -5.03803300      4.49479800      2.99690100
   H     -4.20055900      4.30748200      1.01661300
   C     -3.96678700      4.83549800      1.95267400
   H     -4.92174900      5.15380400      3.86696600
   H     -3.99928500      5.90955000      1.72293000
   C     -3.58211200      2.57557100      3.93962100
   H     -3.64229900      1.51145500      4.18093200
   B     -2.63964600      2.91057900      2.72888000
   C     -2.53168000      4.44547000      2.41310400
   H     -3.93337700      3.98301200      5.58293500
   C     -3.10601800      3.37635100      5.18932000
   H     -1.84004000      4.66205600      1.59027500
   H     -2.83911200      5.98384500      3.94751400
   H     -2.83408300      2.67574000      5.98666300
   C     -2.09749000      5.21319600      3.69698200
   C     -1.89987200      4.28582900      4.90624600
   H     -1.15937200      5.74682400      3.50588800
   H     -1.01983900      3.64982500      4.72019000
   H     -1.66294300      4.87938800      5.79804300
   C     -1.97448200      0.67015700      1.99680000
   O     -1.78502000      0.14446900      3.06560000
   O     -2.07215200      2.01032600      1.83334500

52
TSi1-i2(b1)
   H      1.26121200     -1.61090800      2.54196900
   C      0.86758700     -1.53885900      1.52854100
   C     -0.43120000     -1.10547700      1.35166100
   H     -1.02722100     -0.84207800      2.22327800
   C     -1.02823500     -0.95840600      0.03961300
   C     -2.26424600     -0.36025100     -0.16571100
   C     -0.18707500     -1.41670900     -1.04738300
   H     -0.58226100     -1.41009600     -2.06064500
   C      1.11394300     -1.85763200     -0.83797000
   H      1.69801700     -2.18305400     -1.69861700
   C      1.69132600     -1.89573000      0.43875400
   H      2.70372800     -2.25716100      0.59189800
   H     -5.13662100     -1.46204500     -0.69758900
   C     -5.33279100     -0.43719900     -1.00568300
   C     -6.62156400      0.08228000     -0.91688100
   H     -7.43095300     -0.53979700     -0.54341700
   C     -6.87450200      1.39963900     -1.30495500
   H     -7.87901100      1.80830900     -1.23539700
   C     -5.82807900      2.18371800     -1.78401600
   H     -6.01237200      3.21157500     -2.08708300
   C     -4.53836900      1.65637500     -1.86892000
   H     -3.72333600      2.28020700     -2.23006700
   C     -4.27060200      0.34151600     -1.48366700
   C     -2.87652200     -0.23438900     -1.53859000
   H     -2.25986300      0.39946400     -2.20368100
   H     -2.92946600     -1.21344200     -2.05143800
   H     -2.90731300     -0.15007900      0.68410500
   H     -4.99587400      0.96272900      3.64454300
   H     -2.89578300      0.33484500      2.61730900
   H     -2.54437800      1.06809500      4.17391200
   C     -2.91808500      1.28355200      3.16294600
   C     -4.37008800      1.77074800      3.24705700
   H     -5.02051100      1.37570800      1.21894200
   C     -4.93212100      2.23481000      1.89686400
   H     -4.44032800      2.58988200      3.97565500
   H     -5.94970400      2.62463500      2.03823100
   C     -1.96545500      2.28743500      2.47176700
   H     -0.98005500      1.81231100      2.38586300
   B     -2.58593400      2.77944500      1.11503000
   C     -4.05171000      3.31123100      1.22358500
   H     -2.29182800      3.45489400      4.29514700
   C     -1.83745100      3.61344000      3.30859300
   H     -4.48827900      3.57528500      0.25657400
   H     -4.60951800      4.53639200      2.95651200
   H     -0.77934600      3.83524000      3.49046000
   C     -3.91336500      4.60150600      2.11070100
   C     -2.48648000      4.84450300      2.64308900

31
TSi2-p1I(b1)

   H      0.99395000     -0.51453400      2.36201800
   C      0.44152200     -0.18012500      1.48498400
   C     -0.43693400     -1.05744900      0.87592400
   H     -0.56162000     -2.06053400      1.28094300
   C     -1.21368900     -0.69365400     -0.28407800
   C     -2.15842000     -1.56650800     -0.84018700
   C     -0.94678500      0.62870700     -0.78830100
   H     -1.45083400      0.96350300     -1.68972100
   C     -0.05607300      1.49211100     -0.16199700
   H      0.10088700      2.48044000     -0.59222300
   C      0.63537900      1.12794700      1.00043900
   H      1.33448300      1.80770600      1.47809000
   H     -5.19256200     -1.87486700     -0.21165200
   C     -5.23487800     -0.81184500     -0.43999700
   C     -6.22299700     -0.01872500      0.13818700
   H     -6.96129600     -0.46853100      0.79730700
   C     -6.27197800      1.35320800     -0.13456300
   H     -7.04310200      1.97474400      0.31223500
   C     -5.33517800      1.90756000     -1.00484600
   H     -5.36919600      2.96874900     -1.23789800
   C     -4.35471600      1.10066500     -1.59154700
   H     -3.64100400      1.54351400     -2.28171000
   C     -4.27869400     -0.26889100     -1.31299600
   C     -3.17225400     -1.14602900     -1.87663500
   H     -2.69432100     -0.61834500     -2.71456500
   H     -3.63200300     -2.04209600     -2.31346600
   H     -2.35325000     -2.50049500     -0.31475900
  Cs     -3.06199600      0.99552400      1.86514300
   O      0.01391500     -3.51096500     -1.59540600
   C     -0.35079900     -2.69857400     -2.36092100
   O     -0.51666400     -2.02000100     -3.30507000

31
TSi2-p1II(b1)
   H      1.06158300     -0.11538200      2.34616200
   C      0.45077300      0.12021500      1.47618000
   C     -0.46129900     -0.81592800      1.02597100
   H     -0.56424800     -1.75916000      1.56004200
   C     -1.32612700     -0.57446200     -0.09633100
   C     -2.36482000     -1.47189400     -0.42944900
   C     -1.08912600      0.67021000     -0.76890900
   H     -1.63930300      0.89575500     -1.67569100
   C     -0.16115200      1.60094900     -0.30792000
   H     -0.03006300      2.52903000     -0.86303800
   C      0.60325400      1.36643700      0.83763500
   H      1.32657200      2.09451800      1.19282300
   H     -5.50268800     -1.47935500      0.00372700
   C     -5.42535600     -0.47096900     -0.39378100
   C     -6.36744300      0.48715900     -0.02773800
   H     -7.17496000      0.21970200      0.64911700
   C     -6.28128100      1.78690400     -0.53731300
   H     -7.01264500      2.53859100     -0.25326100
   C     -5.26475400      2.09569100     -1.43863700
   H     -5.19742300      3.09395000     -1.86354500
   C     -4.33193100      1.12157400     -1.80926500
   H     -3.55801900      1.37571100     -2.52892900
   C     -4.37569800     -0.17080300     -1.27552300
   C     -3.31184600     -1.21601600     -1.58535600
   H     -2.79186900     -0.90947300     -2.51165200
   H     -3.82444700     -2.15530100     -1.82650500
   H     -2.18907100     -2.51737300     -0.18599300
  Cs     -3.16529700      1.51883900      1.70797400
   O     -4.13236200     -3.28293700      1.30490800
   C     -3.70658200     -2.31820500      1.81454200
   O     -3.41967300     -1.46463300      2.57289900

55
TSi1-p1(b1)
   H      1.12071200     -1.75306500      2.43619800
   C      0.76144800     -1.36663000      1.48483000
   C     -0.55251300     -0.93198300      1.38852000
   H     -1.20072400     -1.01232700      2.25542200
   C     -1.10029300     -0.44659100      0.16846700
   C     -2.49213000     -0.08835000      0.02803000
   C     -0.20487500     -0.40254300     -0.93335200
   H     -0.55553600     -0.04041100     -1.89412300
   C      1.11011600     -0.85523900     -0.83268500
   H      1.74433500     -0.83166200     -1.71672300
   C      1.61859400     -1.33650700      0.37499100
   H      2.63820600     -1.70427400      0.44699300
   H     -5.15290900     -0.92099000     -0.14224700
   C     -5.45160300     -0.10319100     -0.79032900
   C     -6.81113700      0.15831400     -0.95557400
   H     -7.54109400     -0.46403100     -0.44445900
   C     -7.23439800      1.21070900     -1.76439000
   H     -8.29397400      1.41614400     -1.89021100
   C     -6.28086400      1.99703300     -2.41022600
   H     -6.59266400      2.82341500     -3.04397000
   C     -4.92470300      1.72949800     -2.23936100
   H     -4.18865900      2.35659900     -2.73910900
   C     -4.48244300      0.67959100     -1.42517900
   C     -2.99701500      0.40952000     -1.30732000
   H     -2.46242900      1.31855700     -1.62322100
   H     -2.75213900     -0.35318300     -2.06509400
   H     -3.13661300     -0.06633000      0.89945700
   H     -4.99032800      1.13530600      3.90487700
   H     -2.98320200      0.06697100      3.03068100
   H     -2.55751000      0.99488300      4.46050800
   C     -2.88706900      1.09045900      3.41572100
   C     -4.26377000      1.76388600      3.37575000
   H     -4.98689000      1.07170100      1.46549600
   C     -4.75618700      2.02775600      1.94838300
   H     -4.22388900      2.71016400      3.93302600
   H     -5.70356100      2.58423900      1.98555500
   C     -1.81529800      1.85009200      2.60387000
   H     -0.88632100      1.27245300      2.68234900
   B     -2.31650400      2.10224000      1.11448000
   C     -3.73513900      2.79730400      1.08740100
   H     -2.08021100      3.34755000      4.17535000
   C     -1.58116400      3.28389100      3.19978000
   H     -4.14295500      2.91072300      0.07871000
   H     -4.23097200      4.43860600      2.44736300
   H     -0.51400300      3.44157300      3.41388200
   C     -3.46904400      4.22857600      1.68490900
   C     -2.07086700      4.44016900      2.30451700
   H     -3.60749200      4.98339500      0.90260100
   H     -1.34914300      4.59064000      1.49100700
   H     -2.06937100      5.37159700      2.88458900
   F     -1.38043200      2.54811700      0.17574300
  Cs      1.42605700      2.17118600      0.89719800
   C     -3.03434900     -2.24737700     -0.04770000
   O     -2.93403000     -2.53788200     -1.19897300
   O     -3.28142200     -2.53386300      1.08649100

53
TSi0-i3(b1)
   H      1.48553300     -1.73324600      1.56111900
   C      1.08473900     -1.09624300      0.77743100
   C     -0.24027400     -0.67470700      0.84260500
   H     -0.85488200     -0.99806600      1.67895400
   C     -0.79755200      0.15367600     -0.13997400
   C     -2.25925100      0.55713800     -0.01740200
   C      0.01945800      0.52041300     -1.21608900
   H     -0.37113800      1.13176300     -2.02215400
   C      1.34684200      0.10028400     -1.28806000
   H      1.95695000      0.40526900     -2.13383500
   C      1.88962600     -0.70451600     -0.28989500
   H      2.92482400     -1.02837900     -0.34652100
   H     -4.71761000     -1.45158900      0.79387700
   C     -5.27943800     -0.75494000      0.17383000
   C     -6.63796400     -0.56368000      0.40982400
   H     -7.13093700     -1.11222500      1.20782500
   C     -7.36274700      0.33265400     -0.37441100
   H     -8.42206700      0.48738300     -0.19040600
   C     -6.72147200      1.01895000     -1.40409600
   H     -7.28100700      1.70871000     -2.02995500
   C     -5.36148800      0.82203500     -1.63639400
   H     -4.87127900      1.35884300     -2.44447200
   C     -4.61932400     -0.05458300     -0.83973000
   C     -3.13289700     -0.23108600     -1.03481300
   H     -2.84813700      0.02384100     -2.05802500
   H     -2.87616800     -1.28946900     -0.90114000
   H     -2.59538300      0.12279300      0.93423300
   H     -3.07754100      5.13333800      3.30451500
   H     -4.09788400      4.34317200      1.22929200
   H     -5.10705700      3.84379600      2.57716300
   C     -4.13165200      3.67529900      2.09942800
   C     -3.01519100      4.06142300      3.07949000
   H     -1.35599500      4.39654400      1.73334600
   C     -1.60867000      3.72569300      2.56396500
   H     -3.18090000      3.54464700      4.03452300
   H     -0.87435500      3.92924800      3.35611400
   C     -4.04522300      2.19914900      1.63083600
   H     -4.86313800      2.03149300      0.92103800
   B     -2.58891300      2.01585800      0.98999500
   C     -1.46577800      2.25128000      2.10726200
   H     -4.63754400      1.82667300      3.69187400
   C     -4.24227500      1.24405800      2.84909200
   H     -0.44636900      2.11915600      1.72500800
   H     -1.63600300      1.88699300      4.24532200
   H     -5.01693500      0.50714100      2.61221800
   C     -1.67830000      1.29462500      3.32175100
   C     -2.98870800      0.48277200      3.32181300
   H     -0.83900500      0.59292200      3.38946400
   H     -2.86184700     -0.41525600      2.70053100
   H     -3.16657700      0.09341200      4.33201800
   O     -2.39387600      3.26861700     -0.12583500
   C     -2.39918900      2.46466600     -1.04110700
   O     -2.41430900      2.24266100     -2.19046600

43
i0(b2)
   H      2.72364200      1.27855500      0.59737900
   C      1.80271900      1.03585900      0.07492200
   C      1.15596100     -0.17476900      0.31525800
   H      1.57243800     -0.88257600      1.02685900
   C     -0.02199000     -0.48907300     -0.35913500
   H     -0.50324800     -1.44425400     -0.16933000
   C     -0.58506500      0.40286300     -1.28194200
   C     -1.80846000      0.03275400     -2.10800000
   C      0.07676200      1.61738300     -1.51033500
   H     -0.33876200      2.31967500     -2.22943800
   C      1.25549900      1.93353500     -0.84097100
   H      1.74820100      2.88223700     -1.03587600
   C     -2.88430500     -0.75666000     -1.35275900
   H     -2.52829000     -1.76646400     -1.11502800
   C     -4.17789800     -0.86487900     -2.16060500
   H     -3.09443900     -0.26755800     -0.39172800
   B     -1.03575200     -0.70565700     -3.28093500
   H     -2.25265900      0.96923700     -2.47351600
   H     -4.00633300     -1.36325400     -3.12223700
   H     -4.59113800      0.12835400     -2.37342300
   H     -4.93901900     -1.43688000     -1.61916700
   H      1.65843200     -0.53593600     -2.84129600
   C      1.61785800     -1.09154400     -3.78964500
   H      2.65888100     -1.29677700     -4.07024000
   C      0.87551600     -2.41504300     -3.55142400
   H      1.03610100     -3.08160100     -4.41094300
   H      1.33105200     -2.91661800     -2.68939000
   C     -0.65211700     -2.23862100     -3.29404100
   C     -1.50434200     -2.84226100     -4.44795300
   H     -1.27550300     -3.91245500     -4.54813400
   H     -2.57036100     -2.78141400     -4.18529100
   C     -1.27821400     -2.13733100     -5.79102700
   H     -0.26980000     -2.36807500     -6.15717600
   H     -1.97122900     -2.54134700     -6.53913300
   C     -1.44921200     -0.61584800     -5.70002100
   H     -1.21498200     -0.15717800     -6.67068900
   H     -2.50677100     -0.38464800     -5.49870900
   C     -0.56084400      0.02762900     -4.59453200
   C      0.95719600     -0.19935900     -4.85086900
   H      1.11523100     -0.63727400     -5.84664500
   H      1.47233100      0.76848000     -4.86123100
   H     -0.92664000     -2.76994500     -2.37467900
   H     -0.77664800      1.10362200     -4.58456600

45
i1(b2)
   H      4.75194300      1.78026200      3.76356800
   C      3.77257800      1.56017300      4.17974800
   C      3.14424800      2.46522000      5.03701000
   H      3.63964300      3.39665300      5.30184500
   C      1.88070200      2.18518000      5.56016000
   H      1.42300700      2.89580700      6.24193600
   C      1.19014100      1.00405200      5.23500400
   C     -0.16327200      0.67454200      5.80029400
   C      1.84017700      0.11241200      4.36258600
   H      1.32978800     -0.80606100      4.08119600
   C      3.10735700      0.37757800      3.84570700
   H      3.57108700     -0.33431900      3.16711600
   C     -1.01643600      1.93922200      6.04477600
   H     -0.87979500      2.29334300      7.07582100
   C     -2.50635300      1.72790800      5.77425100
   H     -0.68030300      2.75910200      5.39267300
   B     -0.00279300     -0.29360500      7.16340000
   H     -0.66940200      0.08154100      5.02733200
   H     -2.92808700      0.94585000      6.40978100
   H     -2.67030800      1.43097700      4.73018100
   H     -3.07482000      2.64877800      5.95374100
   H     -1.89647500     -1.44283800      5.23432800
   C     -1.81914300     -2.18001800      6.04130100
   H     -2.47626200     -3.01004800      5.74552800
   C     -0.36458300     -2.68955600      6.10963500
   H     -0.36146000     -3.70193000      6.54360000
   H     -0.01316800     -2.81760400      5.07586800
   C      0.63352800     -1.78732500      6.89344800
   C      0.99715000     -2.43892900      8.24775000
   H      1.43364400     -3.43970900      8.09183300
   H      1.76751000     -1.84220800      8.75911300
   C     -0.19138900     -2.54929400      9.20754100
   H     -0.89336400     -3.30163300      8.82233500
   H      0.15154400     -2.92976500     10.17984000
   C     -0.92154000     -1.21344400      9.39182200
   H     -1.79901800     -1.37618000     10.03883800
   H     -0.26190200     -0.51623200      9.92517200
   C     -1.35422000     -0.58201800      8.04848700
   C     -2.35439300     -1.53509100      7.33070900
   H     -2.66985100     -2.33048000      8.02282700
   H     -3.28088800     -1.00400000      7.07505800
   H      1.56242600     -1.75694900      6.29612500
   H     -1.87346600      0.35641000      8.29688400
  Cs      3.74379600      0.01285400      7.54228300
   F      0.95851000      0.48151300      8.04907900

21
i2(b2)
   H      4.92931900      1.17077300      4.54068400
   C      3.84558300      1.18427400      4.60860400
   C      3.16250800      2.26257400      5.19031400
   H      3.73227000      3.09849400      5.59635100
   C      1.77596500      2.30817300      5.26121300
   H      1.29923900      3.17624300      5.71073700
   C      0.94615100      1.22383900      4.76980900
   C     -0.40611600      1.11566500      5.05585000
   C      1.68151500      0.19895700      4.05292700
   H      1.11405900     -0.60216500      3.57958700
   C      3.06029200      0.17824800      4.00190100
   H      3.55304700     -0.63635000      3.47154600
   C     -1.17029200      2.16282700      5.81938900
   H     -0.65626600      2.41017900      6.76979700
   C     -2.59916100      1.72448500      6.14659800
   H     -1.21863300      3.12690100      5.27868700
   H     -0.98072700      0.31451800      4.58801700
   H     -2.59677400      0.80293400      6.74395100
   H     -3.16071400      1.51733400      5.22732800
   H     -3.14419500      2.49331100      6.70750100
  Cs      1.76307100     -0.25267600      7.48610100

46
i3(b2)
   H      2.02182200      3.02464800     -0.50162300
   C      1.43665400      2.12801600     -0.68422400
   C      0.84378600      1.91765800     -1.92752400
   H      0.96426400      2.64952000     -2.72107700
   C      0.09359300      0.76606900     -2.15732800
   H     -0.36483800      0.60772500     -3.13084500
   C     -0.07924300     -0.19086200     -1.15285000
   C     -0.89219300     -1.44367600     -1.45164600
   C      0.53004400      0.02507100      0.08752200
   H      0.42744500     -0.70934900      0.88046500
   C      1.27894900      1.17620200      0.32125900
   H      1.74438500      1.32584700      1.29151700
   C     -1.75092900     -1.93705900     -0.27104100
   H     -1.10566200     -2.22729600      0.56436100
   C     -2.65593400     -3.10984300     -0.64567200
   H     -2.35573000     -1.08920800      0.07073500
   B      2.31748500     -2.74466300     -1.15376700
   H     -1.55809100     -1.23023700     -2.29388800
   H     -2.07461100     -3.99375000     -0.93180400
   H     -3.30914500     -2.85344800     -1.48740200
   H     -3.28980900     -3.39016700      0.20148400
   H      4.77721300      0.00837200     -0.12568100
   C      4.58849600     -0.98124900     -0.56163300
   H      5.57346600     -1.37725400     -0.82347000
   C      3.94658800     -1.87564800      0.51555300
   H      4.70002600     -2.11937700      1.27807200
   H      3.16584400     -1.29800600      1.03101500
   C      3.29541200     -3.18271300     -0.01185900
   C      4.29381300     -4.20545300     -0.61358700
   H      5.07260100     -4.44284300      0.12506900
   H      3.74458700     -5.14173300     -0.78829700
   C      4.96166000     -3.77777100     -1.93460400
   H      5.78414700     -3.08818100     -1.72690700
   H      5.42699200     -4.65962200     -2.39289900
   C      4.00178200     -3.14074200     -2.95580700
   H      4.58808200     -2.69874400     -3.77361500
   H      3.38999700     -3.93220500     -3.41170900
   C      3.03927000     -2.07201600     -2.37404000
   C      3.74181300     -0.79700000     -1.83637400
   H      4.37313600     -0.36807400     -2.62770200
   H      2.96172300     -0.05261000     -1.63329700
   H      2.77878800     -3.66469400      0.82836700
   H      2.36241500     -1.76146300     -3.17911000
   O     -0.01694400     -3.06841200     -3.02126900
   C      0.03970200     -2.53977500     -1.93984200
   O      0.95186300     -2.90831500     -1.00113500

45
TSi1-i2(b2)
   H      5.19263000      1.56753100      3.80193400
   C      4.14129800      1.48724100      4.06168900
   C      3.36747600      2.62506800      4.34291600
   H      3.83809600      3.60812200      4.32242000
   C      2.01656400      2.54326100      4.65022200
   H      1.46468500      3.45868500      4.85107300
   C      1.31129900      1.27425900      4.69512800
   C      0.00057000      1.14942200      5.11985600
   C      2.12166900      0.13507600      4.30309400
   H      1.63934500     -0.83961700      4.23894600
   C      3.46719700      0.24635300      4.01550000
   H      4.01932300     -0.65143400      3.73850000
   C     -0.84762900      2.32227600      5.52772800
   H     -0.37385800      2.88105500      6.35747300
   C     -2.25403700      1.91340100      5.96920900
   H     -0.94586200      3.06363800      4.71243500
   B     -0.37210100     -0.54694800      7.93222200
   H     -0.48573600      0.18314900      5.00627000
   H     -2.21691800      1.24342300      6.83793000
   H     -2.77467300      1.37996200      5.16394800
   H     -2.86172900      2.78332300      6.24530600
   H     -2.00330400     -1.02038000      5.69245000
   C     -1.93524200     -1.99953600      6.18284800
   H     -2.52185900     -2.69184800      5.56621200
   C     -0.46314700     -2.44193400      6.18617000
   H     -0.40336100     -3.51487000      6.41577000
   H     -0.07217700     -2.32931300      5.16858300
   C      0.44208800     -1.64224200      7.16530900
   C      0.94517300     -2.52991600      8.34748900
   H      1.52280700     -3.37578200      7.95093700
   H      1.63823700     -1.94812000      8.97601400
   C     -0.20511900     -3.04963500      9.22354200
   H     -0.78656700     -3.78344600      8.65215000
   H      0.20484300     -3.59215200     10.08385600
   C     -1.14191500     -1.93752300      9.72170200
   H     -1.97990300     -2.38354700     10.27351300
   H     -0.60256800     -1.30131900     10.43832600
   C     -1.71344400     -1.04693100      8.56460500
   C     -2.57116300     -1.87744700      7.57456900
   H     -2.75907400     -2.87867600      7.98642900
   H     -3.55595500     -1.40909900      7.46376300
   H      1.31227900     -1.26545500      6.61597600
   H     -2.30746200     -0.24968000      9.02519200
  Cs      3.05937800      1.11942300      7.50745000
   F      0.22592800      0.57232200      8.44086900

24
TSi2-p1I(b2)
   H     -6.52676300     -3.77825500     -1.29660100
   C     -5.47772400     -3.89106100     -1.55367400
   C     -4.72908600     -4.98417500     -1.10018200
   H     -5.20371100     -5.73110800     -0.46428500
   C     -3.38979000     -5.15056200     -1.43842500
   H     -2.86061000     -6.02425100     -1.06608500
   C     -2.68738300     -4.20918200     -2.27930100
   C     -1.31382300     -4.28607800     -2.53715400
   C     -3.51576000     -3.14407900     -2.79631900
   H     -3.06051200     -2.42866500     -3.48068100
   C     -4.84068500     -2.99283800     -2.43756300
   H     -5.40702200     -2.16111900     -2.85489500
   C     -0.51218100     -5.49057300     -2.11023200
   H     -0.53671900     -5.60689800     -1.01117000
   C      0.95190400     -5.43798600     -2.55105100
   H     -0.95074900     -6.43045700     -2.49985200
   H      1.48412900     -4.60058300     -2.08236200
   H      1.02731000     -5.30707500     -3.63751200
   H      1.48483300     -6.35853500     -2.28448200
   H     -0.94422200     -3.73423500     -3.40130500
   C      0.34839300     -2.14986900     -1.61412100
   O      0.17252300     -2.27729400     -0.45827700
   O      0.66076300     -1.84424300     -2.69561900
  Cs     -2.80593500     -2.53841900      0.59747800

24
TSi2-p1II(b2)
   H     -6.51784300     -3.85359700     -1.27350600
   C     -5.45771500     -3.95239400     -1.48703400
   C     -4.69309100     -4.97698400     -0.91644300
   H     -5.17121800     -5.69544700     -0.25154500
   C     -3.33252800     -5.10891800     -1.17265400
   H     -2.78154300     -5.91815400     -0.69949100
   C     -2.63151100     -4.20378500     -2.04993700
   C     -1.30708700     -4.41121100     -2.44696900
   C     -3.43199200     -3.11387200     -2.55352500
   H     -2.94456800     -2.36625700     -3.17760100
   C     -4.78375100     -3.00732300     -2.28627400
   H     -5.33760400     -2.16852200     -2.70591600
   C     -0.55002300     -5.66240200     -2.10152400
   H     -0.42495500     -5.76289600     -1.01019500
   C      0.83378800     -5.70939700     -2.75002100
   H     -1.10724600     -6.57937100     -2.39745300
   H      1.44376400     -4.86190000     -2.41505500
   H      0.75866700     -5.64840900     -3.84404300
   H      1.37043600     -6.63148900     -2.49781500
   H     -0.88203200     -3.75483500     -3.20680500
   C     -0.42422500     -2.70016900     -0.64906400
   O     -0.60651700     -1.71908500     -1.26784900
   O     -0.13421400     -3.49503900      0.16465000
  Cs     -3.79867500     -6.00586300     -4.42331200

48
TSi1-p1(b2)
   H      4.87856500      1.53181900      3.83268100
   C      3.86371600      1.41018700      4.20064000
   C      3.21510600      2.44625800      4.87531200
   H      3.73394600      3.38641500      5.05119000
   C      1.90447800      2.30094200      5.32923400
   H      1.43656800      3.13057200      5.84948800
   C      1.16031400      1.11786500      5.09384100
   C     -0.24003700      1.01104500      5.44504400
   C      1.84898300      0.07298800      4.42093200
   H      1.30853900     -0.84145800      4.19386300
   C      3.15727800      0.21909600      3.98100300
   H      3.62966200     -0.60007000      3.44327400
   C     -0.97549200      2.15146900      6.11291400
   H     -0.66348900      2.28504800      7.16077200
   C     -2.49817700      2.01582800      6.04849500
   H     -0.70902700      3.08434800      5.59738200
   B     -0.00092600     -0.38683400      7.33274600
   H     -0.74105900      0.06171000      5.31241100
   H     -2.83949500      1.05534400      6.44415200
   H     -2.85274800      2.09404700      5.01540200
   H     -2.98435700      2.80820100      6.62957200
   H     -1.83176400     -1.40698100      5.14592100
   C     -1.77187100     -2.14871500      5.94970600
   H     -2.41021700     -2.97699200      5.61691400
   C     -0.31877200     -2.65479200      6.05388000
   H     -0.31893000     -3.67270000      6.46907200
   H      0.06832600     -2.75526400      5.03238600
   C      0.65012500     -1.76905100      6.88690500
   C      0.99256300     -2.45366700      8.24320500
   H      1.44758100     -3.43711400      8.05649500
   H      1.74653000     -1.86103800      8.78445600
   C     -0.22942000     -2.61624100      9.15658900
   H     -0.90350400     -3.36401400      8.71971200
   H      0.08687800     -3.02400800     10.12491100
   C     -0.99586800     -1.30349300      9.37219500
   H     -1.89737600     -1.50474000      9.96791400
   H     -0.37805100     -0.61399700      9.96346200
   C     -1.40655000     -0.61626600      8.03323400
   C     -2.36500400     -1.54159300      7.23380900
   H     -2.71409600     -2.35228300      7.88854500
   H     -3.27072500     -0.99016500      6.95450200
   H      1.58893800     -1.66205800      6.32728500
   H     -1.91167300      0.32020900      8.29797600
  Cs      3.74796300      0.27586400      7.56168300
   F      0.85534200      0.50832000      7.99739800
   O     -0.94482700      0.16546300      2.91938800
   C     -0.84802000      1.27389900      3.36434700
   O     -0.92056400      2.45547900      3.20441100

46
TSi0-i3(b2)
   H      0.11745100      3.51514500      1.08340700
   C     -0.09603400      2.60943600      0.52308300
   C     -0.39678000      2.67275300     -0.83479800
   H     -0.42716700      3.63166300     -1.34487400
   C     -0.67363100      1.50847300     -1.54734400
   H     -0.93114400      1.59250200     -2.59728800
   C     -0.64475500      0.24852200     -0.93488500
   C     -0.97000200     -1.01103100     -1.73129300
   C     -0.36203500      0.20722700      0.43734300
   H     -0.35611300     -0.74051000      0.96401200
   C     -0.08866000      1.36866300      1.15582600
   H      0.12706000      1.29948500      2.21851100
   C     -1.85347400     -2.02578100     -0.98029000
   H     -1.97319700     -2.92099800     -1.59937600
   C     -3.23615000     -1.45784300     -0.65360500
   H     -1.37098800     -2.35895500     -0.05762900
   B     -0.05874500     -1.48577100     -3.22118300
   H     -1.62874300     -0.65062900     -2.53857400
   H     -3.77114300     -1.17200700     -1.56775000
   H     -3.16286700     -0.56942500     -0.01733100
   H     -3.84515000     -2.20103800     -0.12803900
   H      1.82823000     -2.54176900     -6.43307300
   C      0.91664900     -2.15800400     -5.95749500
   H      0.21077900     -1.99315000     -6.77611200
   C      0.36630800     -3.23891500     -5.00691200
   H     -0.06312500     -4.05549400     -5.60456500
   H      1.20747200     -3.67853900     -4.45496700
   C     -0.67699800     -2.75406100     -3.96933700
   C     -2.03360400     -2.35131900     -4.58881900
   H     -2.44504200     -3.19240600     -5.16416700
   H     -2.75081400     -2.17286500     -3.77352800
   C     -1.98796300     -1.10615900     -5.49415000
   H     -1.60367800     -1.38863400     -6.47734900
   H     -3.01410200     -0.75986500     -5.67118300
   C     -1.16176900      0.06988400     -4.93492700
   H     -0.98240900      0.79412400     -5.74176400
   H     -1.78607300      0.60316700     -4.20291800
   C      0.18459300     -0.30616700     -4.27027300
   C      1.24243100     -0.81364400     -5.28081700
   H      1.39855900     -0.05245300     -6.05811900
   H      2.19981900     -0.90539600     -4.75211000
   H     -0.86421400     -3.60520400     -3.29867400
   H      0.59993200      0.60141400     -3.81293500
   O      1.42480600     -1.92245000     -2.60884200
   C      0.92237600     -1.97262800     -1.49301500
   O      1.00331600     -2.29355300     -0.37098900

40
i0(b3)
   B     -0.93046500     -0.92555700     -3.11002300
   H      1.74708100     -1.16027400     -2.72161100
   C      1.65726300     -1.51849800     -3.75975600
   H      2.67408400     -1.77595000     -4.08220000
   C      0.76884600     -2.76935100     -3.77113600
   H      0.84082400     -3.25383800     -4.75528200
   H      1.16980600     -3.49163600     -3.05012800
   C     -0.71738200     -2.46359300     -3.42450800
   C     -1.66741100     -2.72744400     -4.63099100
   H     -1.59719200     -3.78387100     -4.92549200
   H     -2.70871400     -2.56544100     -4.31384700
   C     -1.36669700     -1.83178200     -5.83802800
   H     -0.40205200     -2.12047400     -6.27440900
   H     -2.11580700     -2.00462200     -6.62047000
   C     -1.33529100     -0.34276900     -5.47546700
   H     -1.03732700      0.24738700     -6.35333200
   H     -2.35295600     -0.01431100     -5.21525600
   C     -0.37526500     -0.02580100     -4.28998900
   C      1.10358200     -0.37795300     -4.62357100
   H      1.20373200     -0.64739200     -5.68458200
   H      1.73095000      0.50952900     -4.47805700
   H     -1.03877800     -3.12670700     -2.61372100
   H     -0.45067100      1.04966700     -4.09533200
   C     -0.37481800     -1.18584700      0.01037900
   C     -1.76119800     -1.25518300     -0.63911500
   C      0.01218600      0.25983200      0.34390400
   C     -0.11259700      1.18187400     -0.87484800
   H     -0.65367700      0.62996200      1.13738900
   H      1.03234800      0.29705500      0.74561600
   C     -1.80784700     -0.37760300     -1.90430600
   H     -2.51156900     -0.90100800      0.08403700
   H     -2.01918400     -2.29456600     -0.87085200
   C     -1.50368700      1.07941900     -1.50994800
   H      0.64516600      0.90181400     -1.62336700
   H      0.10281000      2.21779700     -0.58515900
   H     -1.57428100      1.74492700     -2.37773900
   H     -2.25333900      1.43147700     -0.78496700
   H     -2.83727000     -0.41765200     -2.31113900
   H      0.36756000     -1.61274300     -0.68209900
   H     -0.34441500     -1.80133400      0.91797100

42
i1(b3)
   B     -1.46013400     -0.71077000     -3.37610400
   H      1.53269800     -0.02552600     -3.01563600
   C      1.40024200     -0.55712800     -3.96067900
   H      2.40633200     -0.62214900     -4.39874200
   C      0.90490200     -1.97885600     -3.63286200
   H      1.26999700     -2.67457700     -4.40391700
   H      1.40825300     -2.29745600     -2.70987500
   C     -0.63477400     -2.14707100     -3.48348500
   C     -1.15455900     -2.90446100     -4.73428700
   H     -0.65441300     -3.88373800     -4.82230200
   H     -2.23051500     -3.10919300     -4.64861100
   C     -0.95386400     -2.11904800     -6.03555400
   H      0.12119400     -2.05231800     -6.25445400
   H     -1.39704900     -2.67451600     -6.87416700
   C     -1.54493800     -0.70624300     -5.96538300
   H     -1.30546400     -0.17527000     -6.90182600
   H     -2.63893300     -0.77899600     -5.91337900
   C     -1.03001400      0.08780600     -4.74534200
   C      0.50418800      0.30674600     -4.87518200
   H      0.80514100      0.15080900     -5.92330300
   H      0.74720700      1.35700000     -4.66276500
   H     -0.79380000     -2.81407700     -2.61507500
   H     -1.51779200      1.07563400     -4.77926500
   C     -1.59703700     -1.31921500      0.00266300
   C     -2.36794300     -0.29690600     -0.84108100
   C     -0.32675100     -0.68218700      0.57366000
   C      0.52827600     -0.08838400     -0.55030500
   H     -0.61378600      0.11492000      1.27583200
   H      0.25146400     -1.41865700      1.14703200
   C     -1.54475000      0.25829000     -2.02265300
   H     -2.64999900      0.53077700     -0.16752900
   H     -3.31876800     -0.70339300     -1.20424600
   C     -0.27839300      0.89061100     -1.41399300
   H      0.90004200     -0.91189400     -1.17075500
   H      1.40857200      0.41321400     -0.12623600
   H      0.35499500      1.32769000     -2.19370000
   H     -0.57548200      1.73349800     -0.76556700
   H     -2.13907900      1.10208500     -2.41419500
   H     -1.29549200     -2.17542100     -0.61884000
   H     -2.22563100     -1.70843400      0.81760700
   F     -2.94744300     -1.09215100     -3.54072900
  Cs     -3.81381400     -3.43757300     -2.18157500

18
i2(b3)
   C     -1.37218600     -1.36520200     -0.00239700
   C     -2.32105200     -0.39751300     -0.72779700
   C     -0.12720800     -0.63087500      0.51165100
   C      0.56004900      0.19459600     -0.58375300
   H     -0.44052600      0.05533100      1.31281800
   H      0.58100500     -1.33841100      0.96633600
   C     -1.62139800      0.32793400     -1.87577400
   H     -2.70166400      0.29856500      0.06296500
   H     -3.20373300     -0.95387100     -1.08030700
   C     -0.44684600      1.11339800     -1.29465400
   H      1.01897200     -0.48855300     -1.31820500
   H      1.38428100      0.77447200     -0.14216800
   H      0.07791200      1.68913300     -2.07317100
   H     -0.76029200      1.86556800     -0.52618500
   H     -2.33335200      1.04353700     -2.32395300
   H     -1.06132200     -2.16477900     -0.69583500
   H     -1.87752800     -1.86224400      0.83914800
  Cs     -0.38096100     -1.93315600     -3.85075000

43
i3(b3)
   B      3.43907700     -0.81261800     -1.98427600
   H      3.21285300      1.81197600     -2.20755200
   C      4.28114500      1.70941900     -1.95492300
   H      4.68425900      2.72926600     -1.92624900
   C      4.39464300      1.06284400     -0.56517200
   H      5.43177200      1.14182600     -0.21230000
   H      3.78976100      1.64394300      0.14095400
   C      3.93359200     -0.42816800     -0.53927100
   C      5.11009500     -1.40161200     -0.24626000
   H      5.54077700     -1.16574600      0.73644000
   H      4.71489100     -2.42454900     -0.17598800
   C      6.21120500     -1.35458400     -1.31412200
   H      6.73299500     -0.39062000     -1.25743100
   H      6.96624600     -2.11825900     -1.09173700
   C      5.68001300     -1.56212000     -2.73883000
   H      6.50015000     -1.44052900     -3.45975800
   H      5.32679900     -2.59839400     -2.84309000
   C      4.52128600     -0.59083900     -3.10105800
   C      4.97219200      0.90203500     -3.06577400
   H      6.06096400      0.96501500     -2.93456800
   H      4.75485500      1.37439200     -4.03050300
   H      3.18472100     -0.57054400      0.24672000
   H      4.15731700     -0.84918900     -4.10213500
   C     -0.71091900     -0.42039100      0.72035800
   C     -1.08187900     -1.24982700     -0.51500300
   C     -0.57237400      1.06827600      0.38519100
   C      0.41894400      1.29006300     -0.76135400
   H     -1.55366900      1.46877800      0.09108900
   H     -0.25553900      1.62724800      1.27359700
   C     -0.10755700     -1.02017500     -1.67862800
   H     -2.08455800     -0.96122200     -0.85762500
   H     -1.12040100     -2.31339100     -0.26061200
   C      0.01955500      0.48163000     -1.99890000
   H      1.42559600      0.99193700     -0.43287900
   H      0.47892200      2.35448000     -1.01723400
   H      0.72973000      0.63821000     -2.81629900
   H     -0.95873200      0.83015100     -2.35519100
   H     -0.48532700     -1.53031700     -2.57683200
   H      0.23578200     -0.79157400      1.13359400
   H     -1.47028900     -0.56328300      1.49800700
   O      1.47866300     -2.47344500     -0.54817500
   C      1.24084500     -1.66566500     -1.41155800
   O      2.18852900     -1.29890600     -2.31909400

42
TSi1-i2(b3)
   B     -1.93853400     -1.52040900     -4.79862200
   H     -0.24088700     -0.97737700     -2.79444300
   C      0.45145400     -1.16270600     -3.63299600
   H      1.46090500     -1.02473900     -3.22626600
   C      0.27641200     -2.61024000     -4.11734600
   H      1.08993100     -2.88075600     -4.80393500
   H      0.38278700     -3.28330900     -3.25584200
   C     -1.10072800     -2.85045100     -4.80522700
   C     -0.95479400     -3.15760200     -6.32889800
   H     -0.34760400     -4.06391200     -6.45575700
   H     -1.94585700     -3.38621500     -6.74760400
   C     -0.32869600     -1.99982000     -7.11842800
   H      0.72311500     -1.88898300     -6.82750000
   H     -0.32182300     -2.25296600     -8.18534000
   C     -1.05807600     -0.66443300     -6.91366900
   H     -0.51719000      0.13548500     -7.43642000
   H     -2.05349800     -0.72030800     -7.37817600
   C     -1.20838700     -0.28363700     -5.40823400
   C      0.17602400     -0.10594300     -4.71342800
   H      0.97784600     -0.12022400     -5.46453600
   H      0.21624300      0.88164600     -4.24244800
   H     -1.61647900     -3.71052100     -4.35659200
   H     -1.79263500      0.63991500     -5.34118100
   C     -1.22901200     -0.52923500      1.47338400
   C     -2.23919300      0.19786300      0.56925900
   C      0.16148300      0.10831000      1.36470400
   C      0.62276400      0.24294900     -0.09199200
   H      0.11568400      1.11428000      1.80903000
   H      0.89288700     -0.46166300      1.95523200
   C     -1.77163700      0.23365900     -0.88836500
   H     -2.37124700      1.21447900      1.01704000
   H     -3.22938800     -0.28311300      0.67533300
   C     -0.43843900      0.96948900     -0.93064300
   H      0.78655800     -0.75940800     -0.51790800
   H      1.58761200      0.77161900     -0.12234800
   H     -0.07052900      1.07840300     -1.96137300
   H     -0.49227200      2.01223100     -0.52569200
   H     -2.51368700      0.80974000     -1.47514700
   H     -1.15069200     -1.58799700      1.17360800
   H     -1.55914300     -0.52264600      2.52305200
   F     -3.25084700     -1.52103900     -4.45442600
  Cs     -2.64754600     -2.79694800     -1.36665900

21
TSi2-p1(b3)
   C     -0.35249900     -0.85696800      2.34158100
   C     -1.34949400      0.13779100      1.71798300
   C      0.89191400     -0.13029500      2.86779500
   C      1.55251400      0.75848000      1.80603200
   H      0.58545500      0.51192500      3.70724000
   H      1.61647500     -0.85008200      3.27346400
   C     -0.68453400      1.00259700      0.68003100
   H     -1.77166400      0.72467200      2.56876800
   H     -2.19998900     -0.41696500      1.29276400
   C      0.52793400      1.74069300      1.20787800
   H      1.97585800      0.12218700      1.01085100
   H      2.39737600      1.30062100      2.25650100
   H      1.00662000      2.34506200      0.42401700
   H      0.31011200      2.45027400      2.04440200
   H     -1.31916500      1.47304700     -0.06981400
   H     -0.04614200     -1.60049200      1.58653300
   H     -0.82096300     -1.41910500      3.16317400
  Cs      0.53418000     -0.95676000     -1.60923900
   C     -2.01553500      3.23202300      1.00716800
   O     -2.54598700      3.00093200      2.03468600
   O     -1.67102600      3.82912300      0.04427200


45
TSi1-p1(b3)
   C     -0.29265400      0.56300800     -1.31117600
   C      0.34059000     -0.48007900     -0.37673500
   C     -0.67636100     -1.06228100      0.60806500
   C     -1.89218200     -1.62799200     -0.13019000
   C     -2.56610900     -0.53519200     -0.96543000
   C     -1.58205000      0.08866500     -1.95768700
   B     -1.36297000     -1.14939400     -3.43418200
   F     -2.56679000     -1.96135400     -3.29700900
   C     -0.03588600     -2.07109300     -3.42732100
   C     -0.29472500     -3.16727400     -4.49268500
   C     -0.56266800     -2.63627800     -5.91220100
   C     -1.54764200     -1.45241300     -5.97721200
   C     -1.37980500     -0.38058900     -4.87536600
   C     -0.11299500      0.48574500     -5.02572900
   C      1.21211400     -0.28141600     -4.88412100
   C      1.26281900     -1.28409400     -3.71175900
   C     -2.65119100      1.76664000     -2.24203800
   O     -2.06671700      2.72073800     -1.79956500
   O     -3.71987400      1.47701400     -2.76767700
  Cs     -5.07108500     -0.72426600     -4.18334100
   H      2.02809000      0.44350800     -4.76328200
   H      1.42374400     -0.79824500     -5.82500200
   H      2.08642700     -1.99131600     -3.89554700
   H      1.54700300     -0.73651400     -2.80790500
   H      0.56497400     -3.85343300     -4.53388600
   H     -1.15383600     -3.76740300     -4.16731900
   H      0.38527300     -2.34884800     -6.37592400
   H     -0.95353700     -3.45407400     -6.53292200
   H     -1.48413900     -0.98719000     -6.97305300
   H     -2.56508400     -1.86422200     -5.90011500
   H     -0.11884700      1.00242900     -5.99727300
   H     -0.14801700      1.28331900     -4.26868700
   H      0.09926800     -2.60079600     -2.47428400
   H     -2.23004300      0.31751000     -4.98971000
   H     -1.01255800     -0.27441600      1.29888300
   H     -0.20290400     -1.84042700      1.21972500
   H     -2.92716500      0.23311300     -0.26376600
   H     -3.44376200     -0.93657800     -1.47105900
   H      0.77362300     -1.30286000     -0.95395000
   H      1.16751400     -0.00961400      0.17029500
   H      0.42905700      0.88699600     -2.06678100
   H     -0.51958900      1.45853500     -0.71612900
   H     -1.82634300      0.41556100     -2.97561600
   H     -1.58342300     -2.45379700     -0.78315400
   H     -2.61554700     -2.03407500      0.58880300

43
TSi0-i3(b3)
   B      0.19781400     -1.15909400     -3.13676400
   H      2.60811900     -2.08597900     -4.55032600
   C      1.76196600     -2.14448200     -5.24142900
   H      2.17427200     -2.52933400     -6.18279200
   C      0.74506700     -3.16413300     -4.68990600
   H      0.16134600     -3.57731200     -5.52411700
   H      1.30988400     -4.01029800     -4.28109300
   C     -0.23987400     -2.62628500     -3.60530100
   C     -1.66938100     -2.51197400     -4.19324100
   H     -1.99082800     -3.49384400     -4.56761200
   H     -2.38559000     -2.25104400     -3.39944700
   C     -1.76700000     -1.48452300     -5.33115600
   H     -1.22776100     -1.87211600     -6.20535200
   H     -2.81285900     -1.38192100     -5.64551200
   C     -1.19928600     -0.10314100     -4.97101700
   H     -1.20534200      0.53214600     -5.86765000
   H     -1.86906300      0.39450900     -4.25352600
   C      0.23903100     -0.17344800     -4.39778700
   C      1.22153300     -0.72019800     -5.48029600
   H      0.72472800     -0.68351900     -6.45968500
   H      2.08258100     -0.04660800     -5.56386500
   H     -0.28059400     -3.34952800     -2.78029600
   H      0.53963500      0.84992500     -4.13750300
   C     -1.18826700     -0.96656600      0.76635300
   C     -1.25708500     -1.48984600     -0.67430100
   C     -1.64184300      0.48963600      0.85985400
   C     -0.73838900      1.37910700      0.00693800
   H     -2.68314400      0.57713200      0.51371500
   H     -1.62424200      0.82438400      1.90380500
   C     -0.69916300     -0.54705600     -1.78272200
   H     -2.31739400     -1.67341900     -0.89671800
   H     -0.77443300     -2.47272700     -0.73110600
   C     -0.78120400      0.97818900     -1.47343100
   H      0.28370700      1.32342100      0.39557600
   H     -1.04871700      2.42804800      0.08738900
   H     -0.00327800      1.52125800     -2.02306300
   H     -1.73398300      1.34812200     -1.87683700
   H     -1.45956000     -0.65484000     -2.56856600
   H     -0.17026500     -1.04768000      1.16148600
   H     -1.82142600     -1.60531500      1.39416300
   O      1.62204200     -0.53137200     -0.36041600
   C      1.42293700     -0.85481500     -1.46629200
   O      1.81240200     -1.28073300     -2.53620600

3
CO2
   C      0.00000000      0.00000000     -0.00000000
   O      1.16469300     -0.00000000      0.00000000
   O     -1.16469300     -0.00000000      0.00000000

4
Cs2F2
   F     -0.30724300     -0.00239700     -0.01261400
  Cs      2.52134700      0.00348100     -0.19054000
  Cs     -0.39917200     -0.01328000      2.81544200
   F      2.42938800     -0.00881500      2.63749500

24
F-(9-BBN)
   B     -0.88876700     -0.88481000     -3.46665900
   H      0.70462500      1.03185400     -4.46738200
   C      0.74408200      0.26818800     -5.26065800
   H      1.40200700      0.67396200     -6.03900500
   C      1.35815100     -1.01322800     -4.67398700
   H      1.59876100     -1.70745800     -5.49044200
   H      2.31382500     -0.75869600     -4.20204100
   C      0.43393300     -1.71165800     -3.63164100
   C     -0.07153500     -3.09814000     -4.13669800
   H      0.79046100     -3.75365500     -4.32010900
   H     -0.66232200     -3.57884200     -3.34342200
   C     -0.92393600     -2.99831900     -5.40984900
   H     -0.28734600     -2.69740300     -6.25129800
   H     -1.31157000     -3.99149100     -5.66638300
   C     -2.09451300     -2.01324800     -5.27990100
   H     -2.61413800     -1.92814200     -6.24380400
   H     -2.82859900     -2.41660400     -4.56731900
   C     -1.64739900     -0.59524000     -4.80865900
   C     -0.67354100      0.07593200     -5.82336100
   H     -0.62082900     -0.51829000     -6.74560400
   H     -1.06919500      1.05486600     -6.11654200
   H      0.97060800     -1.86776500     -2.68928900
   H     -2.54532800      0.01876200     -4.67757200
   F     -1.41060800     -0.58417300     -2.25900400

