132
3-spacer neutral 1a
 P                  0.12897400    0.16045900   -1.43150400
 P                 -1.27489400   -1.64188000    0.47311600
 Si                -1.21730300    1.72180600    1.00958100
 Si                 2.45849100   -0.08905600    0.70889000
 C                  0.94225900   -1.33434100   -2.04202100
 C                  0.62677000   -2.60894700   -1.46563900
 C                 -0.31439700   -2.92192700   -0.43316600
 C                 -0.44014900   -4.23963400   -0.01958600
 C                  0.32017000   -5.30127600   -0.54129700
 C                  1.24809100   -5.02151000   -1.50930300
 C                  1.38717400   -3.69526300   -1.95221400
 C                  2.43387800   -3.57755700   -2.88841100
 C                  2.73810000   -2.34274700   -3.38825600
 C                  1.97039400   -1.24158300   -2.96379300
 C                  2.24326400   -5.89789400   -2.22171000
 C                  3.05609000   -4.92773400   -3.11858600
 H                 -1.15040000   -4.46272400    0.76854000
 H                  0.17466100   -6.30596300   -0.15910100
 H                  3.54705700   -2.19414400   -4.09513500
 H                  2.20248100   -0.26368900   -3.37038700
 H                  1.73614300   -6.66531400   -2.81297000
 H                  2.88333400   -6.42601800   -1.51057700
 H                  3.01369000   -5.21478000   -4.17233100
 H                  4.11201100   -4.91380000   -2.83684800
 C                 -1.46428300    0.18834600   -2.27030800
 C                 -2.50585400    0.94117100   -1.65212700
 C                 -2.45038400    1.68039600   -0.42753100
 C                 -3.55446400    2.46750200   -0.11753800
 C                 -4.75516900    2.49804700   -0.85632900
 C                 -4.85398000    1.70100900   -1.96438600
 C                 -3.72606400    0.96122200   -2.35738300
 C                 -3.96747000    0.24156400   -3.54272500
 C                 -2.95592200   -0.50219600   -4.08933000
 C                 -1.70530400   -0.50278100   -3.44259500
 C                 -5.98038700    1.44809100   -2.93047300
 C                 -5.39334700    0.45919500   -3.97370000
 H                 -3.50647700    3.10087400    0.76403100
 H                 -5.57460200    3.12656600   -0.52437900
 H                 -3.09545300   -1.07713500   -4.99852100
 H                 -0.89039100   -1.07023500   -3.87960600
 H                 -6.84558900    1.02260700   -2.41551600
 H                 -6.31907400    2.37627400   -3.39810400
 H                 -5.94071100   -0.48710000   -3.97794300
 H                 -5.44864700    0.85895100   -4.98945100
 C                  1.04781300    1.54440100   -2.14987600
 C                  2.17399600    2.04961400   -1.42262100
 C                  2.79649300    1.49401000   -0.25865000
 C                  3.88037300    2.18044600    0.27889400
 C                  4.39371100    3.39153700   -0.22515000
 C                  3.78778400    3.94421300   -1.31961500
 C                  2.70316000    3.26629800   -1.90313200
 C                  2.18481100    3.98192600   -3.00093600
 C                  1.10506400    3.47571100   -3.67124800
 C                  0.55708500    2.25314800   -3.23202000
 C                  4.04011200    5.22829600   -2.06329600
 C                  2.98491900    5.24231500   -3.20106600
 H                  4.36140000    1.77623300    1.16447100
 H                  5.23383100    3.86710800    0.26926800
 H                  0.66448700    3.98987600   -4.51886000
 H                 -0.30756700    1.85854800   -3.75370900
 H                  3.92469500    6.08779200   -1.39760500
 H                  5.06022800    5.27038900   -2.45314800
 H                  2.34782800    6.12921000   -3.15235600
 H                  3.45729500    5.25415800   -4.18699600
 C                 -1.31264500   -2.35373300    2.15984900
 C                 -0.10989600   -2.34413400    2.87136100
 C                 -0.05064200   -2.80077100    4.17525400
 C                 -1.20349800   -3.25507000    4.80682800
 C                 -2.40576800   -3.25371500    4.11546800
 C                 -2.46074500   -2.81369600    2.79823300
 H                  0.78400300   -1.95384600    2.40014700
 H                  0.89386800   -2.77802300    4.70746000
 H                 -1.16485300   -3.59727000    5.83497300
 H                 -3.31162600   -3.60126600    4.60052400
 H                 -3.40535000   -2.82999000    2.26879400
 C                 -2.97619800   -1.85789600   -0.13858200
 C                 -3.98669900   -1.10723300    0.47147200
 C                 -5.27603900   -1.11701400   -0.03053800
 C                 -5.57668800   -1.86254000   -1.16517700
 C                 -4.57762900   -2.59783300   -1.78539000
 C                 -3.28577000   -2.60101600   -1.27376300
 H                 -3.75153200   -0.49974000    1.33630900
 H                 -6.04489000   -0.52546000    0.45361900
 H                 -6.58281600   -1.85939600   -1.56924700
 H                 -4.79960200   -3.16878500   -2.68030500
 H                 -2.50946000   -3.16978300   -1.77123600
 C                 -2.05183600    1.24080100    2.63259300
 C                 -3.40384500    1.35438500    2.96614800
 C                 -3.88152400    0.92906700    4.19865800
 C                 -3.01130800    0.38781400    5.13640800
 C                 -1.66384200    0.26875400    4.82900200
 C                 -1.19766300    0.68222700    3.59010100
 H                 -4.11047100    1.75790800    2.25071700
 H                 -4.93904700    1.01548300    4.42520900
 H                 -3.38572100    0.04869000    6.09617700
 H                 -0.97619400   -0.17090400    5.54176500
 H                 -0.14806700    0.55020800    3.35486700
 C                 -0.55460800    3.47825600    1.11399700
 C                 -0.24556400    4.06862600    2.34157500
 C                  0.43180700    5.27967900    2.40439900
 C                  0.81700200    5.92107800    1.23344100
 C                  0.50962300    5.35287900    0.00347500
 C                 -0.17353600    4.14633900   -0.05256300
 H                 -0.52787800    3.56711500    3.26239700
 H                  0.66576300    5.72122600    3.36746700
 H                  1.35528900    6.86162500    1.27979400
 H                  0.80922100    5.84634400   -0.91442100
 H                 -0.39611800    3.70888000   -1.02043600
 C                  3.62888900   -1.44920200    0.17410600
 C                  3.31076500   -2.77549200    0.47853100
 C                  4.16117100   -3.81515300    0.13104800
 C                  5.34212600   -3.54663700   -0.54727800
 C                  5.66535600   -2.23619100   -0.87710500
 C                  4.81641000   -1.19924500   -0.51537100
 H                  2.37266300   -3.00663000    0.97391200
 H                  3.89237600   -4.83675800    0.37546700
 H                  6.00546500   -4.35775800   -0.82744800
 H                  6.58023600   -2.02344900   -1.41987000
 H                  5.07544100   -0.17976000   -0.78306800
 C                  2.68693800    0.31145200    2.53278800
 C                  2.25699400    1.53853200    3.04602900
 C                  2.24342400    1.77930100    4.41183100
 C                  2.65964600    0.79132600    5.29596300
 C                  3.09829600   -0.43132400    4.80448300
 C                  3.11291600   -0.66520100    3.43501400
 H                  1.91297900    2.31372000    2.36967200
 H                  1.89566300    2.73559900    4.78740400
 H                  2.64292500    0.97404100    6.36484400
 H                  3.42869400   -1.20491800    5.48945400
 H                  3.45709100   -1.62653700    3.06540200
 H                 -0.00185800    0.90014500    1.04385800
 H                  1.11723100   -0.70850000    0.67926300
132
3-spacer neutral 1b
 P                 -0.30073500    0.64033700    0.60595300
 P                  2.37045800   -0.58818800   -0.46035200
 Si                -0.26416100    1.73407100   -2.54530500
 Si                -2.98674600   -1.98579400    0.78910000
 C                  0.11619900   -0.41771400    2.05879200
 C                  1.29424200   -1.23603500    2.13664300
 C                  2.35493400   -1.40767200    1.18893700
 C                  3.39689000   -2.26796600    1.49282400
 C                  3.48625700   -3.01197600    2.67887100
 C                  2.48752800   -2.86971800    3.60266200
 C                  1.42921900   -1.98442300    3.33199100
 C                  0.50908700   -1.96789800    4.39869000
 C                 -0.58903500   -1.16399400    4.30377900
 C                 -0.75500600   -0.40130700    3.13470400
 C                  2.26979900   -3.53662600    4.93273500
 C                  0.95940000   -2.91425800    5.47716500
 H                  4.18713400   -2.39446500    0.76343500
 H                  4.32448000   -3.68230500    2.83589800
 H                 -1.33050100   -1.10395900    5.09314800
 H                 -1.62355100    0.24072100    3.08309500
 H                  3.11417500   -3.37041400    5.60648300
 H                  2.17832100   -4.61902700    4.80767000
 H                  1.12243900   -2.38933300    6.42222700
 H                  0.19931500   -3.67572300    5.67007000
 C                  1.05351700    1.87782100    0.79750700
 C                  1.50690500    2.69918000   -0.27913500
 C                  1.10626000    2.67457000   -1.65522200
 C                  1.74740100    3.55267500   -2.52567100
 C                  2.74623100    4.47323400   -2.15793400
 C                  3.12093800    4.52240000   -0.84669200
 C                  2.50701400    3.64252400    0.06421700
 C                  3.04181400    3.81186100    1.35413600
 C                  2.59289100    3.00533100    2.36208800
 C                  1.61179900    2.05006000    2.05559800
 C                  4.14273400    5.36526900   -0.13528600
 C                  4.08239900    4.89695700    1.33996600
 H                  1.45252700    3.54080900   -3.56862400
 H                  3.19239700    5.11447600   -2.91041500
 H                  2.97972700    3.07564100    3.37288200
 H                  1.25591100    1.42323100    2.86293100
 H                  5.13537400    5.21183600   -0.56554700
 H                  3.91680300    6.43008100   -0.23555900
 H                  5.04682800    4.51404600    1.68150500
 H                  3.80957100    5.71314900    2.01441800
 C                 -1.72054300    1.61032800    1.28044700
 C                 -3.07518800    1.13779800    1.20404400
 C                 -3.57755400   -0.17278500    0.89873000
 C                 -4.96286900   -0.31791300    0.80976900
 C                 -5.91009900    0.69501500    1.01562900
 C                 -5.44903300    1.91918700    1.40644400
 C                 -4.06094300    2.11563600    1.51033800
 C                 -3.78745500    3.42596500    1.95169700
 C                 -2.48842300    3.81103500    2.09894300
 C                 -1.48608900    2.89641400    1.73665800
 C                 -6.18379200    3.17733900    1.77465100
 C                 -5.07064300    4.18155100    2.15885400
 H                 -5.36779800   -1.30353000    0.59379900
 H                 -6.96715500    0.47907400    0.90604900
 H                 -2.21426400    4.80329800    2.44086700
 H                 -0.46518800    3.24298400    1.79735800
 H                 -6.78187900    3.53845600    0.93384300
 H                 -6.88033300    3.00205000    2.59850900
 H                 -5.10082900    5.07859000    1.53485300
 H                 -5.16837300    4.51864200    3.19416400
 C                  3.13300800   -1.88687300   -1.51689100
 C                  2.27405700   -2.71650000   -2.23180400
 C                  2.76818000   -3.73102600   -3.03853800
 C                  4.13802400   -3.91776000   -3.16042600
 C                  5.00832600   -3.07621200   -2.47678800
 C                  4.51045000   -2.06864600   -1.66360900
 H                  1.20664000   -2.55326600   -2.17156900
 H                  2.07826600   -4.36303700   -3.58621300
 H                  4.52814500   -4.70536700   -3.79562200
 H                  6.08068300   -3.20546400   -2.57706400
 H                  5.19916500   -1.41400200   -1.14243900
 C                  3.80142000    0.54174000   -0.33945100
 C                  4.17584400    1.20233100   -1.51361800
 C                  5.24573600    2.07857900   -1.52026000
 C                  5.95520200    2.32099700   -0.34808600
 C                  5.57980000    1.68322700    0.82388400
 C                  4.50911200    0.79669500    0.82871600
 H                  3.61614000    1.02750600   -2.42610600
 H                  5.52108300    2.58565300   -2.43804100
 H                  6.79149100    3.01121100   -0.35013900
 H                  6.11964000    1.87598700    1.74474200
 H                  4.22194300    0.30294500    1.74846600
 C                 -0.14257900   -0.06035500   -3.07285700
 C                  0.65022700   -0.34611500   -4.18986300
 C                  0.58093600   -1.57556400   -4.82776500
 C                 -0.30578600   -2.54234000   -4.37107100
 C                 -1.08586300   -2.28581000   -3.25261800
 C                 -0.99282600   -1.05947200   -2.60713100
 H                  1.31546600    0.41647800   -4.58420700
 H                  1.21048200   -1.77617700   -5.68773600
 H                 -0.38070700   -3.49788000   -4.87855300
 H                 -1.76943600   -3.03773200   -2.88026300
 H                 -1.60486300   -0.86684800   -1.73467800
 C                 -1.98281700    2.22001300   -1.98758600
 C                 -3.11457400    1.49275700   -2.36138800
 C                 -4.39202400    1.98184900   -2.12642100
 C                 -4.56121900    3.22380600   -1.53236000
 C                 -3.44781100    3.96365000   -1.15714900
 C                 -2.17409700    3.46058700   -1.37499300
 H                 -2.99968600    0.53657000   -2.85753600
 H                 -5.25840100    1.39526800   -2.41250200
 H                 -5.55792800    3.61090300   -1.35378700
 H                 -3.57258200    4.93042900   -0.68343400
 H                 -1.31218300    4.04387000   -1.06776900
 C                 -1.38147800   -2.89030400    1.14009400
 C                 -0.36343000   -3.08130800    0.20453100
 C                  0.63888700   -4.01430400    0.41663800
 C                  0.64706600   -4.78222900    1.57331400
 C                 -0.35201200   -4.60625800    2.51804700
 C                 -1.35454100   -3.67172700    2.29990800
 H                 -0.35211000   -2.49054900   -0.70176100
 H                  1.42397900   -4.13689200   -0.31856700
 H                  1.43407500   -5.50921100    1.73827400
 H                 -0.35342600   -5.19653100    3.42801500
 H                 -2.13935700   -3.55812600    3.03939100
 C                 -3.57123200   -2.67641500   -0.86880300
 C                 -4.21263300   -1.91897600   -1.84795500
 C                 -4.64431600   -2.49171700   -3.03655800
 C                 -4.45696900   -3.84869400   -3.26182700
 C                 -3.82936200   -4.62516400   -2.29496800
 C                 -3.38546900   -4.04090600   -1.11657600
 H                 -4.37122700   -0.86081300   -1.68000600
 H                 -5.12421500   -1.87624700   -3.78977800
 H                 -4.79292800   -4.29959700   -4.18906300
 H                 -3.67594300   -5.68546700   -2.46438500
 H                 -2.87680800   -4.65561700   -0.38080900
 H                 -0.16643900    2.37611700   -3.89449500
 H                 -3.85942100   -2.61105900    1.82540500
132
3-spacer neutral 1c=1
 P                 -0.08175300    0.85047500   -0.60872500
 P                 -1.89207200   -1.37133500    0.36250400
 Si                -1.13253000    2.19524100    2.25335600
 Si                 2.57133500   -0.87540900    0.29751600
 C                  0.30312100   -0.41540600   -1.91677000
 C                 -0.36802900   -1.68050900   -2.01694900
 C                 -1.36549200   -2.23098600   -1.16167300
 C                 -1.88897200   -3.48484900   -1.43876200
 C                 -1.48503500   -4.27553200   -2.52627300
 C                 -0.52061600   -3.77615800   -3.36223900
 C                  0.01191900   -2.50137100   -3.10550900
 C                  0.99880600   -2.16713600   -4.05310400
 C                  1.63837600   -0.97044800   -3.92579100
 C                  1.26717600   -0.11976300   -2.86632900
 C                  0.14982600   -4.37114500   -4.57173700
 C                  1.14111500   -3.28056700   -5.05307200
 H                 -2.63964100   -3.88427000   -0.76572700
 H                 -1.92709900   -5.25427800   -2.67878700
 H                  2.41655100   -0.65616800   -4.61215800
 H                  1.77123000    0.83401900   -2.81131400
 H                 -0.57899200   -4.63205000   -5.34331100
 H                  0.66917200   -5.29675300   -4.30878700
 H                  0.90026600   -2.93486900   -6.06202700
 H                  2.16876300   -3.64918100   -5.08146400
 C                 -1.67767600    1.47488200   -1.25651600
 C                 -2.63087100    2.11351600   -0.40255200
 C                 -2.51375400    2.45101500    0.98851300
 C                 -3.60724100    3.07075400    1.58945600
 C                 -4.81836600    3.38375400    0.94593300
 C                 -4.94262000    3.06631200   -0.37533700
 C                 -3.85872800    2.44802500   -1.02586900
 C                 -4.16723600    2.19830500   -2.37591600
 C                 -3.22680800    1.60350800   -3.16959700
 C                 -1.99884300    1.25234000   -2.58624100
 C                 -6.08034400    3.25380400   -1.33998000
 C                 -5.56659200    2.66064200   -2.67546800
 H                 -3.52799800    3.33754600    2.63701900
 H                 -5.61802600    3.86022700    1.50280500
 H                 -3.40979100    1.38651600   -4.21648400
 H                 -1.26143900    0.77055300   -3.21590000
 H                 -6.97738500    2.73945600   -0.98708700
 H                 -6.34262900    4.31048900   -1.43879000
 H                 -6.18617600    1.82425000   -3.00825300
 H                 -5.57682100    3.39954100   -3.48095200
 C                  1.11555000    2.13126200   -1.12153600
 C                  2.48361300    2.00028900   -0.71963000
 C                  3.12593300    0.89088300   -0.07067700
 C                  4.47756700    1.02215700    0.23352200
 C                  5.26149900    2.15604400   -0.05207200
 C                  4.66848300    3.20069700   -0.70463500
 C                  3.30645000    3.10228000   -1.03947200
 C                  2.87135700    4.25066500   -1.73057100
 C                  1.57035900    4.32057700   -2.14225900
 C                  0.71182300    3.25217900   -1.82006100
 C                  5.21209700    4.52378300   -1.17112400
 C                  4.01057500    5.22657600   -1.85520100
 H                  4.98092100    0.19482200    0.72489800
 H                  6.30781800    2.17362800    0.23324800
 H                  1.18471400    5.17866900   -2.68259200
 H                 -0.32606400    3.32011500   -2.12369100
 H                  5.59499600    5.10652500   -0.32923900
 H                  6.04938500    4.38600600   -1.86021200
 H                  3.76680100    6.17243900   -1.36376600
 H                  4.22152900    5.46378400   -2.90113100
 C                 -1.96300700   -2.81016100    1.49148200
 C                 -0.76861700   -3.50826800    1.68891000
 C                 -0.71121700   -4.59036400    2.54795500
 C                 -1.84595700   -4.98271100    3.25042500
 C                 -3.03291300   -4.28713200    3.07281500
 C                 -3.09382100   -3.21086800    2.19514200
 H                  0.12530900   -3.18913600    1.16427300
 H                  0.22613900   -5.11840900    2.68575900
 H                 -1.80199300   -5.82355900    3.93367100
 H                 -3.92374100   -4.58556000    3.61529600
 H                 -4.03211900   -2.68783000    2.05608000
 C                 -3.64130000   -0.97655200    0.03880200
 C                 -4.37047800   -0.36706300    1.06511500
 C                 -5.68128400    0.02885800    0.86224200
 C                 -6.28104200   -0.15384000   -0.37862000
 C                 -5.55509400   -0.72727900   -1.41166500
 C                 -4.24459200   -1.13814300   -1.20549200
 H                 -3.89583700   -0.19218100    2.02314000
 H                 -6.23140500    0.49974600    1.66881500
 H                 -7.30489200    0.16343000   -0.54124600
 H                 -6.00792100   -0.85523500   -2.38886700
 H                 -3.68495300   -1.57771800   -2.02133200
 C                 -0.97577600    0.51562400    3.06092600
 C                 -2.00789700    0.10079200    3.90682700
 C                 -1.90001100   -1.06457000    4.65372600
 C                 -0.73709000   -1.81897800    4.59475700
 C                  0.29902400   -1.42146400    3.76118000
 C                  0.16775800   -0.27481100    2.99446200
 H                 -2.90657400    0.70521900    3.99660800
 H                 -2.72035100   -1.37843600    5.29004300
 H                 -0.64702100   -2.72666300    5.17972800
 H                  1.20622600   -2.00998300    3.69542800
 H                  0.96570600    0.01108700    2.32577200
 C                  0.49770500    3.05976900    1.94679300
 C                  1.66948000    2.69274400    2.61185100
 C                  2.81896600    3.46593000    2.52304400
 C                  2.81136500    4.63879600    1.78320900
 C                  1.65203700    5.02788500    1.12514200
 C                  0.51267800    4.24135800    1.20179900
 H                  1.68495400    1.79860900    3.22248800
 H                  3.72289900    3.15274500    3.03406700
 H                  3.70784000    5.24445600    1.71162200
 H                  1.64045800    5.93940100    0.53892400
 H                 -0.38244000    4.55145700    0.67178200
 C                  3.16765400   -2.05668800   -1.02744800
 C                  2.49021500   -3.26440700   -1.20803700
 C                  2.92398800   -4.19986300   -2.13698200
 C                  4.03952900   -3.93341200   -2.91813000
 C                  4.71433700   -2.72788300   -2.76703300
 C                  4.28241500   -1.80254600   -1.82755500
 H                  1.59532900   -3.47306000   -0.63042200
 H                  2.38065500   -5.13011000   -2.26064100
 H                  4.37765700   -4.65865000   -3.65029900
 H                  5.57848600   -2.50914300   -3.38531000
 H                  4.81333400   -0.86155900   -1.72469700
 C                  3.31641000   -1.40942700    1.94561300
 C                  3.62265000   -0.51166200    2.96995200
 C                  4.00512700   -0.95636600    4.22774500
 C                  4.09272400   -2.31808200    4.48640100
 C                  3.80344100   -3.22882700    3.47807700
 C                  3.42047600   -2.77560500    2.22277100
 H                  3.55591100    0.55370900    2.78207800
 H                  4.22915900   -0.23893700    5.00977500
 H                  4.38625300   -2.66860300    5.46971700
 H                  3.87338700   -4.29391900    3.67103300
 H                  3.19573100   -3.50103100    1.44710400
 H                 -1.69236200    2.98915300    3.39406600
 H                  1.13239000   -1.15604400    0.46615100
131
3-spacer mono-cation 2
 P                 -0.11441100    0.86948600   -0.85150800
 P                 -2.10342700   -1.15809400    0.34843900
 Si                -0.36520400    1.38090200    1.43992300
 Si                 2.57515500   -0.93835600    0.15282100
 C                  0.14714200   -0.54321100   -1.96446500
 C                 -0.65361200   -1.72935300   -2.00291900
 C                 -1.67212700   -2.15157500   -1.11061700
 C                 -2.30464400   -3.36837400   -1.31776600
 C                 -1.99609600   -4.23044200   -2.38018200
 C                 -1.02041100   -3.84427600   -3.26388000
 C                 -0.37583700   -2.61152900   -3.07054300
 C                  0.60611400   -2.39233600   -4.05514400
 C                  1.35467100   -1.25206500   -3.99288400
 C                  1.10669000   -0.34701100   -2.94773400
 C                 -0.43029200   -4.53773900   -4.46089100
 C                  0.61693000   -3.54204000   -5.01981300
 H                 -3.06836000   -3.67480500   -0.61152500
 H                 -2.51793200   -5.17549300   -2.47893800
 H                  2.13169100   -1.03003800   -4.71394500
 H                  1.70118600    0.55444000   -2.92574100
 H                 -1.19691900   -4.78751700   -5.19782700
 H                  0.03588700   -5.48077400   -4.16298200
 H                  0.35535800   -3.20284000   -6.02566700
 H                  1.61261900   -3.98513600   -5.08478900
 C                 -1.70080600    1.55859800   -1.33302100
 C                 -2.41544500    2.18390500   -0.28363900
 C                 -1.99139100    2.22269200    1.06684900
 C                 -2.80749800    2.87728600    1.97637900
 C                 -4.03857300    3.47634700    1.61856600
 C                 -4.46367700    3.40880200    0.31388500
 C                 -3.63873600    2.76502200   -0.61860700
 C                 -4.17703800    2.74902200   -1.91363400
 C                 -3.47154900    2.12365000   -2.91536300
 C                 -2.23156900    1.52370400   -2.60865800
 C                 -5.70283000    3.88639100   -0.39807500
 C                 -5.50534200    3.45822000   -1.88285100
 H                 -2.50283900    2.93764900    3.01620800
 H                 -4.63124700    3.96368700    2.38459100
 H                 -3.85073800    2.06868200   -3.92913800
 H                 -1.67958100    1.02478600   -3.39788400
 H                 -6.59659100    3.42966500    0.03356400
 H                 -5.82477500    4.96798100   -0.30255900
 H                 -6.30618100    2.79735400   -2.22191200
 H                 -5.50489600    4.32090900   -2.55388100
 C                  1.16848200    2.06056900   -1.32241600
 C                  2.54936700    1.87655600   -0.98139400
 C                  3.21201500    0.72821500   -0.43347700
 C                  4.59337100    0.79648400   -0.27383700
 C                  5.38162800    1.92525300   -0.55392300
 C                  4.75526500    3.04035200   -1.03713800
 C                  3.36822100    2.99178000   -1.26761800
 C                  2.91411700    4.19816200   -1.83737400
 C                  1.59947800    4.31429200   -2.19314600
 C                  0.74595300    3.23307700   -1.92308800
 C                  5.28934500    4.39127100   -1.42225500
 C                  4.05590900    5.16873000   -1.94494300
 H                  5.11307400   -0.07481800    0.11262100
 H                  6.45141200    1.89349600   -0.38177500
 H                  1.20288900    5.21279500   -2.65124700
 H                 -0.30174700    3.33692400   -2.17480300
 H                  5.74679000    4.88619500   -0.56202500
 H                  6.06869300    4.30393300   -2.18321400
 H                  3.85577600    6.05965200   -1.34397300
 H                  4.19187300    5.50953800   -2.97395700
 C                 -2.16529600   -2.47152600    1.61117600
 C                 -0.93752100   -3.00754600    2.00072600
 C                 -0.87898700   -4.02945600    2.93109200
 C                 -2.04903400   -4.52136600    3.49736400
 C                 -3.27346900   -3.98897700    3.11887400
 C                 -3.33486000   -2.97108900    2.17579600
 H                 -0.02099300   -2.60788800    1.58196900
 H                  0.08362600   -4.42899300    3.22927500
 H                 -2.00499100   -5.31441900    4.23513100
 H                 -4.19008300   -4.37039300    3.55508700
 H                 -4.29670500   -2.57217600    1.87805600
 C                 -3.82985300   -0.67510200    0.05474900
 C                 -4.56599400   -0.11152300    1.10031300
 C                 -5.84014000    0.38255900    0.88009300
 C                 -6.39627200    0.33488600   -0.39229500
 C                 -5.66797600   -0.21121400   -1.43863200
 C                 -4.39378500   -0.71512700   -1.21821600
 H                 -4.14213100   -0.05894800    2.09435300
 H                 -6.39677700    0.81550000    1.70311600
 H                 -7.39170400    0.72711800   -0.56635700
 H                 -6.08922900   -0.24192700   -2.43708000
 H                 -3.83162700   -1.13196900   -2.04427500
 C                 -0.45197800    0.18771000    2.86223900
 C                 -1.67383900    0.04715900    3.52700200
 C                 -1.79364200   -0.75372800    4.65133600
 C                 -0.68636300   -1.43102400    5.14165800
 C                  0.53688300   -1.29962000    4.50033300
 C                  0.64896500   -0.50037500    3.37411400
 H                 -2.54712200    0.56827700    3.15734700
 H                 -2.75646800   -0.85614800    5.13829800
 H                 -0.77990700   -2.06761600    6.01388200
 H                  1.40841200   -1.83307000    4.86044000
 H                  1.60968300   -0.44812900    2.88761000
 C                  0.98038800    2.64994000    1.70270300
 C                  2.20646500    2.33634400    2.29348400
 C                  3.23556700    3.26409700    2.34718600
 C                  3.05105600    4.53472900    1.82080600
 C                  1.82893700    4.87630700    1.25651900
 C                  0.80606600    3.94243200    1.19885700
 H                  2.37157700    1.35641200    2.71846300
 H                  4.18427700    2.99375900    2.79688500
 H                  3.85705800    5.25923000    1.85145800
 H                  1.67676000    5.86873400    0.84813400
 H                 -0.13683400    4.21712900    0.73934600
 C                  2.80879400   -2.31787400   -1.08247200
 C                  1.96437600   -3.42927100   -1.05530200
 C                  2.17953800   -4.51147000   -1.89737000
 C                  3.24041700   -4.49323100   -2.79126400
 C                  4.08059700   -3.38747600   -2.84341600
 C                  3.86667000   -2.31244800   -1.99360200
 H                  1.11348400   -3.45125200   -0.38196700
 H                  1.50990900   -5.36321400   -1.86094500
 H                  3.40899700   -5.33614000   -3.45225400
 H                  4.90309400   -3.36373800   -3.54977200
 H                  4.52639200   -1.45247000   -2.05025300
 C                  3.45134800   -1.45420700    1.73824400
 C                  4.18744000   -0.60530400    2.56716800
 C                  4.66634900   -1.03809500    3.79654400
 C                  4.41972300   -2.33609800    4.22201300
 C                  3.69908300   -3.20054600    3.40783100
 C                  3.22346000   -2.76201100    2.18115500
 H                  4.38654600    0.41348700    2.25737800
 H                  5.23097700   -0.35778500    4.42436200
 H                  4.78930500   -2.67383200    5.18364800
 H                  3.50480400   -4.21737400    3.73047600
 H                  2.66255300   -3.45370100    1.56092000
 H                  1.13790200   -0.91460800    0.52856400
130
3-spacer dead-end 3a
 P                 -0.16496400   -0.70931600   -0.76304800
 P                  2.14962300    1.20758200    0.27677400
 Si                 0.60735100   -1.95916500    1.12602000
 Si                -2.45650900    1.08715700    0.16558000
 C                 -0.85442000    0.96368700   -1.19459400
 C                 -0.11295800    2.23609600   -1.05139800
 C                  1.05263100    2.53605400   -0.32784700
 C                  1.46134700    3.87205400   -0.23606200
 C                  0.79448900    4.94395500   -0.83186000
 C                 -0.27343600    4.65726900   -1.64683000
 C                 -0.68250800    3.31581300   -1.76414800
 C                 -1.65537700    3.19083100   -2.76550700
 C                 -2.08889000    1.92414600   -3.14707700
 C                 -1.68827600    0.85780600   -2.38870500
 C                 -1.12097100    5.52241700   -2.52800800
 C                 -2.01949000    4.52902700   -3.29333400
 H                 -2.07850500   -0.12141600   -2.63378000
 H                 -2.76019000    1.77619500   -3.98256000
 H                  1.16211500    5.95386200   -0.69882100
 H                  2.37025500    4.08177600    0.31494600
 H                 -3.08721200    4.70282300   -3.12080600
 H                 -1.87717800    4.57016900   -4.37694200
 H                 -1.71155200    6.21940700   -1.92778000
 H                 -0.50883700    6.12710900   -3.20003300
 C                  1.20455500   -1.06946800   -1.83572000
 C                  2.03201300   -2.09233100   -1.31171900
 C                  1.90892800   -2.65123000   -0.01644800
 C                  2.84996400   -3.59624600    0.36870300
 C                  3.89386000   -4.03158100   -0.47965900
 C                  4.00619000   -3.49243300   -1.74044400
 C                  3.06900200   -2.52892200   -2.13494100
 C                  3.32641800   -1.99538800   -3.40749600
 C                  2.52487200   -0.98190700   -3.87833400
 C                  1.45619300   -0.52643500   -3.07831500
 C                  4.99791700   -3.67514400   -2.86001000
 C                  4.53742300   -2.68694000   -3.97256300
 H                  2.80282600   -4.01568500    1.36851800
 H                  4.59853200   -4.76929500   -0.11338200
 H                  2.70165100   -0.51728000   -4.84044800
 H                  0.82969900    0.27488700   -3.45470000
 H                  6.01288700   -3.45415100   -2.52092600
 H                  5.00726300   -4.70823300   -3.21516300
 H                  5.31662400   -1.96294900   -4.22137800
 H                  4.29030900   -3.21046900   -4.89939200
 C                 -1.48659600   -1.82824400   -1.28079000
 C                 -2.79551800   -1.67024200   -0.74549000
 C                 -3.31900300   -0.53829900   -0.06570200
 C                 -4.61361800   -0.61462500    0.43837100
 C                 -5.43724000   -1.74571300    0.30046000
 C                 -4.95779800   -2.82430700   -0.40119900
 C                 -3.65719900   -2.76338700   -0.92348400
 C                 -3.31696500   -3.93138500   -1.62851900
 C                 -2.07679500   -4.01745100   -2.20684100
 C                 -1.16781400   -2.96225600   -2.00826800
 C                 -5.56710300   -4.15280700   -0.75292400
 C                 -4.47415400   -4.88888900   -1.57430700
 H                 -5.02999700    0.24235000    0.95877100
 H                 -6.43224300   -1.73922100    0.72968200
 H                 -1.76760800   -4.88627000   -2.77545000
 H                 -0.17003800   -3.06333400   -2.41635200
 H                 -5.83504500   -4.70582900    0.15041400
 H                 -6.48925500   -4.02413200   -1.32458400
 H                 -4.17455300   -5.82623700   -1.09978700
 H                 -4.82193300   -5.14358900   -2.57822300
 C                  3.03359200    2.03114300    1.65204300
 C                  2.30826000    2.73193200    2.61583700
 C                  2.93596200    3.24094700    3.74088800
 C                  4.30213500    3.06640200    3.91817200
 C                  5.03536900    2.39308800    2.95174000
 C                  4.40765500    1.87736300    1.82683700
 H                  1.24639700    2.89317600    2.48699000
 H                  2.35296300    3.77861900    4.47993600
 H                  4.79335100    3.46232500    4.79930100
 H                  6.10539800    2.26573000    3.07002000
 H                  4.99972500    1.35787500    1.08460800
 C                  3.43166700    1.12857900   -1.02101000
 C                  3.52894600    2.02953200   -2.07880900
 C                  4.55206400    1.91055500   -3.00819700
 C                  5.49591300    0.89998300   -2.88668400
 C                  5.39946000   -0.00810700   -1.84207400
 C                  4.36380700    0.09323200   -0.92666500
 H                  2.80540900    2.82734900   -2.18791500
 H                  4.61292800    2.61537800   -3.82961800
 H                  6.29811000    0.81361600   -3.61022100
 H                  6.12253700   -0.80934900   -1.74437400
 H                  4.28296100   -0.64607300   -0.13723800
 C                  1.38865500   -1.42647600    2.72010300
 C                  2.70661500   -0.96434800    2.74845300
 C                  3.34029200   -0.68061600    3.94643700
 C                  2.67204500   -0.88529100    5.14624400
 C                  1.37731600   -1.38743300    5.14101900
 C                  0.73981500   -1.65257400    3.93943900
 H                  3.24915700   -0.83889000    1.82155400
 H                  4.35440700   -0.30148000    3.94213800
 H                  3.16545600   -0.66451200    6.08588800
 H                  0.85809100   -1.56598200    6.07540400
 H                 -0.26856200   -2.04368900    3.95602300
 C                 -0.90005700   -2.98004800    1.47689900
 C                 -1.97180400   -2.43611500    2.19551300
 C                 -3.09107300   -3.19995200    2.48047500
 C                 -3.15682700   -4.51984000    2.05120500
 C                 -2.10536000   -5.06948500    1.33185300
 C                 -0.98437700   -4.30299700    1.04406200
 H                 -1.94199200   -1.40366200    2.52731100
 H                 -3.91647800   -2.76322900    3.02952700
 H                 -4.03251300   -5.11859300    2.27366000
 H                 -2.15906400   -6.09595800    0.98809200
 H                 -0.17259500   -4.73665200    0.47020500
 C                 -3.48675200    2.53741600   -0.34258400
 C                 -3.17091700    3.80697200    0.15306600
 C                 -3.90909600    4.91792500   -0.22361600
 C                 -4.97669100    4.77309200   -1.10125500
 C                 -5.30402000    3.51806200   -1.60109300
 C                 -4.56203100    2.40882500   -1.22551200
 H                 -2.34202100    3.92822400    0.84229900
 H                 -3.65479400    5.89544300    0.16903300
 H                 -5.55608000    5.64040200   -1.39622400
 H                 -6.13796800    3.40562000   -2.28386600
 H                 -4.82238800    1.43369100   -1.62234100
 C                 -1.89198900    1.36625100    1.90770600
 C                 -0.63310000    1.12437600    2.44186500
 C                 -0.38837000    1.28803200    3.79777000
 C                 -1.41134500    1.67890300    4.64579400
 C                 -2.68085600    1.91730500    4.13282600
 C                 -2.91783500    1.77087000    2.77614100
 H                  0.18032900    0.80268600    1.80230900
 H                  0.60399500    1.10537900    4.18689200
 H                 -1.22095800    1.80038000    5.70582700
 H                 -3.48599900    2.22707800    4.78893500
 H                 -3.90993900    1.98256200    2.39248800
130
3-spacer "active" 3b
 P                  0.15905600    0.82241700   -0.84930200
 P                 -2.13317600   -0.77573400    0.40119300
 Si                 0.06014600    1.49327000    1.48169900
 Si                 2.47870300   -1.56577200   -0.00530200
 C                  0.08291600   -0.58566800   -2.00443000
 C                 -0.92150500   -1.60568300   -2.00179500
 C                 -1.91966700   -1.87344600   -1.03293900
 C                 -2.75742600   -2.96694400   -1.19809800
 C                 -2.69656300   -3.82996000   -2.30129100
 C                 -1.76805800   -3.56904800   -3.27688400
 C                 -0.90222700   -2.47484700   -3.11478700
 C                 -0.01104700   -2.36829900   -4.19739200
 C                  0.91001800   -1.35493900   -4.19525300
 C                  0.94336600   -0.48941600   -3.09455700
 C                 -1.45817300   -4.26881200   -4.57009600
 C                 -0.27529500   -3.47285800   -5.17594000
 H                 -3.50324300   -3.16051500   -0.43541500
 H                 -3.37808600   -4.66986300   -2.36904900
 H                  1.61817200   -1.21543900   -5.00289800
 H                  1.68214800    0.29756600   -3.11410500
 H                 -2.32833600   -4.26775300   -5.23096100
 H                 -1.19902700   -5.31573600   -4.39738500
 H                 -0.50921100   -3.07314100   -6.16545500
 H                  0.61464100   -4.09600300   -5.29493700
 C                 -1.26289000    1.81502900   -1.31714800
 C                 -1.83456100    2.58603700   -0.28189400
 C                 -1.39896100    2.57587100    1.06080600
 C                 -2.07490400    3.38291600    1.96452900
 C                 -3.17976100    4.18721700    1.60161000
 C                 -3.61787800    4.17796100    0.29887900
 C                 -2.93014900    3.37938800   -0.62468100
 C                 -3.46321200    3.44909300   -1.91959500
 C                 -2.88805900    2.68985000   -2.91281300
 C                 -1.79156800    1.86254400   -2.59445900
 C                 -4.74982300    4.86545700   -0.41866100
 C                 -4.63236700    4.39700300   -1.89935800
 H                 -1.75564100    3.40425900    3.00137500
 H                 -3.66761100    4.78722100    2.36119800
 H                 -3.26856500    2.69650400   -3.92732200
 H                 -1.35398700    1.25077700   -3.37547900
 H                 -5.71122600    4.58010500    0.01491300
 H                 -4.67555200    5.95177200   -0.33029700
 H                 -5.54310700    3.89978700   -2.24007900
 H                 -4.46307800    5.23887200   -2.57550700
 C                  1.64013800    1.70442300   -1.40093400
 C                  2.94621200    1.21697000   -1.10467100
 C                  3.34889700   -0.03825800   -0.53513900
 C                  4.71749800   -0.25288600   -0.29588500
 C                  5.72482600    0.66865100   -0.60095300
 C                  5.35352900    1.86620800   -1.15587000
 C                  3.99252900    2.11140400   -1.41047100
 C                  3.81508500    3.37221900   -2.01378500
 C                  2.55222000    3.77162100   -2.35795000
 C                  1.48153700    2.92957800   -2.02722000
 C                  6.16936900    3.05199000   -1.57454600
 C                  5.14363100    4.05637500   -2.15265700
 H                  5.04001700   -1.19508800    0.13937600
 H                  6.75872000    0.42170600   -0.39388000
 H                  2.36078400    4.72336900   -2.83849400
 H                  0.47732700    3.26794600   -2.24954100
 H                  6.70872000    3.46458200   -0.71820800
 H                  6.92562200    2.76469300   -2.30891600
 H                  5.14724600    5.00149400   -1.60430600
 H                  5.35404400    4.29908000   -3.19678500
 C                 -2.40290600   -1.99361600    1.72421700
 C                 -1.25912300   -2.58121100    2.26411500
 C                 -1.36054800   -3.54366100    3.25185300
 C                 -2.61183900   -3.91778900    3.72753600
 C                 -3.75416100   -3.32875600    3.20363400
 C                 -3.65389900   -2.37327700    2.20066800
 H                 -0.28104600   -2.24680000    1.93604500
 H                 -0.46357100   -3.98229300    3.67209200
 H                 -2.69446300   -4.66014300    4.51290400
 H                 -4.73183200   -3.61565700    3.57419200
 H                 -4.55064600   -1.92345000    1.79223600
 C                 -3.74949900   -0.00620100    0.08434600
 C                 -4.41294000    0.66346000    1.11592400
 C                 -5.56533900    1.38691800    0.86075000
 C                 -6.07254500    1.45920500   -0.43054200
 C                 -5.42100900    0.79766900   -1.46050600
 C                 -4.26783400    0.06894600   -1.20691900
 H                 -4.03823500    0.61203200    2.12929400
 H                 -6.06620400    1.90012800    1.67333200
 H                 -6.97177100    2.02996000   -0.63105900
 H                 -5.80598400    0.85256700   -2.47230300
 H                 -3.76469700   -0.43485200   -2.02235200
 C                 -0.28181300    0.43274900    2.96940400
 C                 -1.58200900    0.47786500    3.48390200
 C                 -1.92315300   -0.18246900    4.65225300
 C                 -0.96307000   -0.90813800    5.34082200
 C                  0.33647600   -0.95768700    4.85599400
 C                  0.67069500   -0.29495400    3.68662600
 H                 -2.33929100    1.04370900    2.96062100
 H                 -2.94259600   -0.13727600    5.01671200
 H                 -1.22657000   -1.43696400    6.24927200
 H                  1.09530400   -1.52116400    5.38515700
 H                  1.68669900   -0.36968600    3.33696800
 C                  1.61458100    2.51180000    1.62216100
 C                  2.77844600    2.06170200    2.24917100
 C                  3.94741600    2.80599600    2.21794600
 C                  3.96859800    4.03257200    1.56863400
 C                  2.81158600    4.51718900    0.97341300
 C                  1.64832800    3.76396700    0.99964600
 H                  2.77616800    1.12407400    2.78329500
 H                  4.84076900    2.43084700    2.70413700
 H                  4.88253900    4.61434300    1.53287400
 H                  2.81834300    5.47966000    0.47544400
 H                  0.75676900    4.15052200    0.51870300
 C                  1.82777000   -2.92002000   -1.04125000
 C                  0.81881800   -3.80289700   -0.62478400
 C                  0.56472900   -4.95606400   -1.34062400
 C                  1.32276600   -5.25857000   -2.46758700
 C                  2.30971900   -4.38677100   -2.90043400
 C                  2.55129000   -3.21038500   -2.20602400
 H                  0.20590400   -3.57780400    0.23804200
 H                 -0.22809500   -5.62065800   -1.02117100
 H                  1.13241200   -6.17346200   -3.01612700
 H                  2.88772700   -4.61186000   -3.78856300
 H                  3.31462500   -2.52714700   -2.56160000
 C                  2.85796500   -2.06740500    1.71236900
 C                  3.70676800   -1.28667400    2.51632300
 C                  4.03463600   -1.68606200    3.79778900
 C                  3.50302400   -2.86278400    4.31311200
 C                  2.66952700   -3.65444000    3.53286400
 C                  2.36232200   -3.27204500    2.24034200
 H                  4.11557800   -0.36268300    2.13138000
 H                  4.69417500   -1.07445200    4.40104100
 H                  3.74610000   -3.16777100    5.32416400
 H                  2.27112000   -4.58002300    3.92979900
 H                  1.74920400   -3.92457500    1.63480900
132
3-spacer N2-v1 4a
 P                 -0.81667200   -0.63248500   -1.32697000
 P                 -1.84632700    0.76385200    0.99782000
 Si                 1.67806200    1.40652900   -0.04030200
 Si                 1.25758200   -1.59905500    1.22377400
 C                 -2.16187600   -1.75891800   -1.08508400
 C                 -3.09293000   -1.53118200   -0.02928000
 C                 -3.11829900   -0.48862900    0.94140000
 C                 -4.12688800   -0.45363700    1.89247200
 C                 -5.14429200   -1.41597500    1.95828300
 C                 -5.13486800   -2.44248900    1.04663200
 C                 -4.11952300   -2.48237400    0.07655100
 C                 -4.23689900   -3.61048400   -0.75608800
 C                 -3.31685000   -3.80627300   -1.75601600
 C                 -2.28581500   -2.86669900   -1.90744600
 C                 -6.03905400   -3.62658800    0.86202800
 C                 -5.41431100   -4.42787700   -0.30927900
 H                 -4.12140800    0.33056700    2.63966600
 H                 -5.89841600   -1.34290700    2.73205200
 H                 -3.36024600   -4.66523200   -2.41405000
 H                 -1.54535400   -3.02489200   -2.68359300
 H                 -7.05639400   -3.30010600    0.63204900
 H                 -6.10191100   -4.21838500    1.77781400
 H                 -6.12128600   -4.58627500   -1.12635200
 H                 -5.08233900   -5.41816200    0.01355000
 C                 -1.26604600    0.76006200   -2.31002500
 C                 -0.42736400    1.92176700   -2.27697200
 C                  0.74495200    2.19283900   -1.49501700
 C                  1.41633500    3.38381200   -1.77705100
 C                  0.98528800    4.36910900   -2.67973200
 C                 -0.17777300    4.14903700   -3.36701300
 C                 -0.84371300    2.92523500   -3.17868300
 C                 -1.97574800    2.83500400   -4.01508000
 C                 -2.74365900    1.69848600   -4.00873800
 C                 -2.36498300    0.66339500   -3.14707700
 C                 -0.92165500    4.98500500   -4.36801200
 C                 -2.12350100    4.10769200   -4.79615100
 H                  2.34600000    3.58748800   -1.25156400
 H                  1.56885100    5.27307500   -2.80822600
 H                 -3.61908200    1.59167900   -4.63708100
 H                 -2.95595100   -0.24565700   -3.12459800
 H                 -1.24642000    5.92708700   -3.91954000
 H                 -0.28306900    5.24528700   -5.21516500
 H                 -3.07951400    4.58535400   -4.56675000
 H                 -2.12596700    3.90879300   -5.87043500
 C                  0.60557500   -1.39488900   -2.10871000
 C                  1.61664100   -2.26748900   -1.57184700
 C                  1.97578900   -2.50756300   -0.22094800
 C                  2.99065100   -3.41508200    0.05229900
 C                  3.73051200   -4.09154300   -0.93008100
 C                  3.45260600   -3.81579900   -2.24120200
 C                  2.41133300   -2.91695600   -2.54363200
 C                  2.31676800   -2.71442300   -3.93191800
 C                  1.38932600   -1.82706700   -4.41041100
 C                  0.54563400   -1.19409900   -3.49128100
 C                  4.09473000   -4.29496100   -3.51237400
 C                  3.34758600   -3.54198300   -4.63947400
 H                  3.25121700   -3.59678200    1.08964700
 H                  4.51736800   -4.77859100   -0.64177600
 H                  1.28662300   -1.60689600   -5.46573900
 H                 -0.19095000   -0.51340700   -3.89385800
 H                  3.99575700   -5.37837400   -3.61397100
 H                  5.16494000   -4.07703100   -3.51604300
 H                  2.87680400   -4.22351100   -5.35205000
 H                  4.01818200   -2.90270900   -5.21918500
 C                 -2.41810100    2.23918000    0.16726100
 C                 -1.67006800    3.40780700    0.32084100
 C                 -2.04713200    4.55638300   -0.34920800
 C                 -3.17879500    4.54483700   -1.15630600
 C                 -3.93642700    3.38879100   -1.28926600
 C                 -3.56036800    2.22985600   -0.62844000
 H                 -0.80600500    3.41664900    0.97139500
 H                 -1.46386800    5.46215400   -0.23863000
 H                 -3.47458600    5.44503900   -1.68218000
 H                 -4.82027900    3.38623400   -1.91488800
 H                 -4.14738300    1.32584000   -0.73447500
 C                 -1.43814900    1.31500200    2.64690800
 C                 -0.31529800    0.94128100    3.37702000
 C                 -0.14910700    1.39941900    4.67192400
 C                 -1.09965800    2.22721300    5.24891000
 C                 -2.21468100    2.61943800    4.51893600
 C                 -2.38351800    2.17888200    3.21876400
 H                  0.45068300    0.33462200    2.92815800
 H                  0.73864900    1.11382000    5.22174000
 H                 -0.96499300    2.58297700    6.26336800
 H                 -2.95110600    3.28208400    4.95637300
 H                 -3.23849500    2.52088700    2.64879800
 C                  1.87260300    2.63587100    1.36633300
 C                  1.50219700    3.98123900    1.34347700
 C                  1.68879300    4.80098400    2.44851000
 C                  2.27612600    4.29531400    3.59953000
 C                  2.67361100    2.96600200    3.63772500
 C                  2.46409500    2.14911900    2.53867900
 H                  1.05992100    4.40912400    0.45190800
 H                  1.37780900    5.83874000    2.40674500
 H                  2.42527800    4.93509800    4.46186300
 H                  3.13853000    2.55810500    4.52778600
 H                  2.76514800    1.11054100    2.60712400
 C                  3.37719800    0.90758200   -0.62577100
 C                  3.52255800    0.24489000   -1.84881200
 C                  4.76475400   -0.17877600   -2.29187900
 C                  5.89685100    0.07737300   -1.52801700
 C                  5.77989100    0.77674100   -0.33475300
 C                  4.53136400    1.18985700    0.10875700
 H                  2.65510500    0.06897300   -2.47194700
 H                  4.85149000   -0.70158000   -3.23743300
 H                  6.87044600   -0.25444400   -1.87098400
 H                  6.66192100    0.99796200    0.25543300
 H                  4.45891200    1.73051700    1.04446100
 C                 -0.27548200   -2.52888800    1.76153500
 C                 -1.08822400   -2.21736200    2.85668100
 C                 -2.18263500   -3.00083900    3.19000200
 C                 -2.49012200   -4.12540800    2.43837200
 C                 -1.69585000   -4.46140000    1.35207200
 C                 -0.60586800   -3.67132900    1.02014400
 H                 -0.88354000   -1.35153200    3.47075700
 H                 -2.79879900   -2.72721100    4.03835900
 H                 -3.34635100   -4.73707500    2.69829300
 H                 -1.92707200   -5.33652200    0.75648700
 H                  0.00035000   -3.95218800    0.16739100
 C                  2.53990900   -1.38781000    2.55235900
 C                  2.19056500   -1.34335900    3.90567100
 C                  3.12839000   -1.01554700    4.87355000
 C                  4.43868000   -0.73856000    4.50430300
 C                  4.81257100   -0.81580900    3.16927200
 C                  3.87176700   -1.14226300    2.20472400
 H                  1.17702400   -1.57042600    4.21471400
 H                  2.83765300   -0.97852000    5.91720300
 H                  5.17020200   -0.47299300    5.25888400
 H                  5.83601100   -0.61232500    2.87588200
 H                  4.17619900   -1.18715800    1.16682900
 N                 -0.54962100    0.01603900    0.20800300
 N                  0.80090300    0.01996300    0.63704100
132
3-spacer N2-v2 4b
 P                 -0.65734000   -0.44066200   -1.38064500
 P                  1.55882900    1.54632400    0.10422300
 Si                 1.42527800   -1.49442900    1.11091800
 Si                -1.99827800    0.41527900    1.13812700
 C                 -1.19966200    1.07612800   -2.13663400
 C                 -0.64864800    2.32258200   -1.70413300
 C                  0.37338700    2.62615800   -0.73428300
 C                  0.66698200    3.96376400   -0.46755900
 C                  0.03176600    5.04764000   -1.07926600
 C                 -0.94464600    4.78637100   -2.00158500
 C                 -1.26372400    3.44794300   -2.29607400
 C                 -2.31123500    3.38448800   -3.23920600
 C                 -2.79339900    2.16642700   -3.63851100
 C                 -2.23083000    1.02433600   -3.05968000
 C                 -1.81893600    5.70729500   -2.79607700
 C                 -2.73993800    4.77224100   -3.61283500
 H                  1.43203200    4.19356500    0.26197600
 H                  0.31159500    6.05642900   -0.80271200
 H                 -3.60674400    2.07321200   -4.34720300
 H                 -2.63795500    0.05381900   -3.32143000
 H                 -1.21712200    6.35569400   -3.43738000
 H                 -2.38543000    6.36392900   -2.13191000
 H                 -2.64395100    4.93490100   -4.68882800
 H                 -3.79343000    4.92317000   -3.36577700
 C                  0.86655300   -0.93633600   -2.20235400
 C                  2.01117300   -1.66243100   -1.71974900
 C                  2.39492700   -1.97748100   -0.38622200
 C                  3.57391500   -2.67429700   -0.16401700
 C                  4.45032500   -3.07730400   -1.18271800
 C                  4.12980800   -2.74257800   -2.47053800
 C                  2.92851600   -2.04992500   -2.72253200
 C                  2.79518800   -1.76702700   -4.09330300
 C                  1.70726800   -1.05268400   -4.52052500
 C                  0.77010300   -0.64817200   -3.56540400
 C                  4.86873500   -2.95983100   -3.76007100
 C                  3.97267000   -2.31261400   -4.84336700
 H                  3.85276500   -2.89560300    0.86154500
 H                  5.36279400   -3.60805800   -0.93809800
 H                  1.56224400   -0.78365300   -5.55939700
 H                 -0.07212900   -0.06990700   -3.92184700
 H                  5.85765100   -2.49690900   -3.72139800
 H                  5.02925900   -4.02434200   -3.94548300
 H                  4.48924100   -1.51472900   -5.38226700
 H                  3.65021500   -3.03613900   -5.59626200
 C                 -1.89923000   -1.70446400   -1.48451900
 C                 -2.92005700   -1.80449300   -0.48789300
 C                 -3.11451100   -0.99300700    0.66379300
 C                 -4.17522200   -1.29175700    1.50595600
 C                 -5.06405000   -2.36264200    1.29915600
 C                 -4.87859800   -3.16196800    0.20116100
 C                 -3.81944700   -2.86927400   -0.67467600
 C                 -3.75044700   -3.79153000   -1.73378700
 C                 -2.75555900   -3.66445600   -2.67056100
 C                 -1.83503400   -2.61463900   -2.52722000
 C                 -5.60750200   -4.38131700   -0.29276900
 C                 -4.84663600   -4.80667800   -1.57642400
 H                 -4.32185500   -0.68665000    2.39514500
 H                 -5.86117000   -2.54514500    2.01055500
 H                 -2.65338700   -4.35676000   -3.49744200
 H                 -1.03058800   -2.53360600   -3.24889600
 H                 -6.65602300   -4.15476700   -0.50044200
 H                 -5.60243200   -5.17160000    0.46160400
 H                 -5.49781400   -4.82021200   -2.45361500
 H                 -4.42678800   -5.81162200   -1.48518600
 C                  2.91494000    1.21973300   -1.01750800
 C                  2.82485300    1.61260300   -2.35141000
 C                  3.87162000    1.34372300   -3.21860000
 C                  5.00655000    0.69148300   -2.75778600
 C                  5.10087800    0.30256800   -1.42745300
 C                  4.06061800    0.56676500   -0.55462300
 H                  1.94148600    2.12349600   -2.71230600
 H                  3.79829500    1.64532000   -4.25600300
 H                  5.82357500    0.48458800   -3.43878500
 H                  5.98493200   -0.20836300   -1.06789400
 H                  4.14885400    0.26522000    0.48079700
 C                  2.25092900    2.39899000    1.51486100
 C                  1.47059800    2.49839400    2.66660700
 C                  1.97839100    3.11788700    3.79281800
 C                  3.26344400    3.64712300    3.77135300
 C                  4.03235700    3.57409500    2.61702800
 C                  3.52983400    2.95676300    1.48242100
 H                  0.48063100    2.06801200    2.69297700
 H                  1.37457800    3.17524400    4.69010600
 H                  3.66688700    4.12118100    4.65829300
 H                  5.02971100    3.99603300    2.59915300
 H                  4.13116200    2.90407200    0.58461200
 C                  2.41966500   -1.47450300    2.67936400
 C                  3.25486300   -0.42561100    3.07329600
 C                  3.95850700   -0.47860300    4.26569400
 C                  3.84692500   -1.59195000    5.08850200
 C                  3.03308600   -2.65069900    4.71032200
 C                  2.32460200   -2.59107700    3.51867900
 H                  3.35517900    0.46099900    2.46373200
 H                  4.59044600    0.35359800    4.55308900
 H                  4.39325500   -1.63332800    6.02391200
 H                  2.94317000   -3.52313000    5.34724300
 H                  1.68380100   -3.42070900    3.24310000
 C                  0.01238400   -2.71060900    1.24083800
 C                 -0.10797300   -3.66477900    0.22264500
 C                 -1.08366700   -4.64911000    0.26736500
 C                 -1.97106400   -4.69735500    1.33167000
 C                 -1.86169100   -3.77088100    2.35877300
 C                 -0.87633400   -2.79774600    2.31734700
 H                  0.57400800   -3.64823700   -0.61834000
 H                 -1.15492900   -5.37184700   -0.53640300
 H                 -2.74356700   -5.45706200    1.36355200
 H                 -2.54810100   -3.80284000    3.19653200
 H                 -0.80523600   -2.10717500    3.14522700
 C                 -2.75951300    2.02619300    0.59340600
 C                 -2.28818400    3.24877700    1.08144900
 C                 -2.86385500    4.44410500    0.68315500
 C                 -3.93362800    4.43642000   -0.20395000
 C                 -4.41878800    3.23211900   -0.69320000
 C                 -3.83591600    2.03707800   -0.29463400
 H                 -1.46523900    3.27182400    1.78729800
 H                 -2.48170100    5.38309600    1.06633300
 H                 -4.38991800    5.37086800   -0.51047100
 H                 -5.25206000    3.22237700   -1.38651400
 H                 -4.22599600    1.10085300   -0.67869600
 C                 -1.66257800    0.58062700    2.96238000
 C                 -2.69250000    1.18439300    3.69628800
 C                 -2.60141600    1.33416700    5.07259700
 C                 -1.46720200    0.90112800    5.74613700
 C                 -0.42741900    0.31727400    5.03551300
 C                 -0.53256700    0.15802000    3.66340800
 H                 -3.57510700    1.55773500    3.18766800
 H                 -3.41457800    1.79939700    5.61762400
 H                 -1.39107300    1.02618200    6.82017700
 H                  0.47190500   -0.01280500    5.54233200
 H                  0.30909200   -0.27557100    3.14546100
 N                 -0.52205200   -0.00466500    0.21707000
 N                  0.79872300    0.16656300    0.70416900
132
3-spacer N2-v3 4c
 P                 -0.34653800    0.30728900   -1.40579200
 P                  2.34518700    0.09939500    0.42435500
 Si                -0.95401000   -1.87441100    0.68687500
 Si                -1.31390300    1.44927700    1.13644000
 C                  0.37990200    1.89427300   -1.71277600
 C                  1.70077400    2.29028700   -1.31720800
 C                  2.66124300    1.63302300   -0.49281400
 C                  3.88096900    2.24808400   -0.24804800
 C                  4.23073100    3.51208100   -0.73980900
 C                  3.31484700    4.18193700   -1.50547400
 C                  2.08322900    3.56386100   -1.79016900
 C                  1.27198900    4.40521600   -2.57687200
 C                  0.02595700    3.97978200   -2.95618200
 C                 -0.39825900    2.72422500   -2.51493000
 C                  3.35919000    5.54158800   -2.13826100
 C                  1.98308400    5.70040500   -2.82709200
 H                  4.59662600    1.74806300    0.39112100
 H                  5.19375400    3.93942100   -0.48836000
 H                 -0.63271000    4.58827700   -3.56291200
 H                 -1.38528500    2.38944000   -2.80621700
 H                  4.18274100    5.60864800   -2.85331700
 H                  3.53353400    6.31506900   -1.38711400
 H                  2.07257800    5.90263300   -3.89671900
 H                  1.40995100    6.52771500   -2.40036000
 C                  0.57653900   -0.92336400   -2.23845300
 C                  0.41886300   -2.29074900   -1.88695800
 C                 -0.26885300   -2.81400300   -0.76683200
 C                 -0.38983700   -4.19911400   -0.68244600
 C                  0.19912100   -5.09838500   -1.59094200
 C                  0.92462500   -4.59232300   -2.64080200
 C                  0.99702300   -3.19898900   -2.78615800
 C                  1.68785200   -2.82544400   -3.95151300
 C                  1.80484200   -1.49225800   -4.27021700
 C                  1.24187300   -0.54977400   -3.40165000
 C                  1.68208300   -5.24298000   -3.76434100
 C                  2.17972800   -4.06334000   -4.64222600
 H                 -0.95832900   -4.62597800    0.13839900
 H                  0.07313200   -6.16442200   -1.44364700
 H                  2.32159700   -1.15932900   -5.16160600
 H                  1.32230800    0.50234400   -3.64766300
 H                  2.51496700   -5.83385300   -3.37553200
 H                  1.04589900   -5.93022400   -4.32610600
 H                  3.26950000   -4.04565300   -4.72402800
 H                  1.79272200   -4.12019100   -5.66257300
 C                 -2.03676500    0.26331700   -1.91033600
 C                 -3.03378800    0.92008000   -1.13360200
 C                 -2.87078800    1.54298700    0.12891700
 C                 -3.97989200    2.16500600    0.69147200
 C                 -5.25784600    2.17485700    0.10038000
 C                 -5.43373800    1.52337100   -1.09411100
 C                 -4.31872900    0.91820300   -1.69610100
 C                 -4.64839800    0.29581000   -2.91211100
 C                 -3.66520700   -0.34902400   -3.62582400
 C                 -2.35793100   -0.34535700   -3.11630200
 C                 -6.64373100    1.28667900   -1.95463200
 C                 -6.11395100    0.49000000   -3.17722800
 H                 -3.87232800    2.65265900    1.65480300
 H                 -6.07722000    2.67058700    0.60729200
 H                 -3.87186400   -0.84785600   -4.56456400
 H                 -1.57585300   -0.83615900   -3.68334000
 H                 -7.11056900    2.22826100   -2.25168200
 H                 -7.40072000    0.72211500   -1.40471500
 H                 -6.26470700    1.03401700   -4.11308600
 H                 -6.62064600   -0.47085000   -3.29298900
 C                  3.11301000   -1.25441200   -0.49229500
 C                  3.06069600   -2.51835800    0.09479200
 C                  3.67220000   -3.59527600   -0.51942400
 C                  4.36905900   -3.40779600   -1.70849100
 C                  4.44739300   -2.14534500   -2.27830700
 C                  3.81600600   -1.06531500   -1.67544300
 H                  2.55151800   -2.64425400    1.04024300
 H                  3.61682000   -4.57815800   -0.06681200
 H                  4.85639400   -4.24836000   -2.18861400
 H                  4.99298000   -1.99897200   -3.20286400
 H                  3.86855600   -0.08296700   -2.12888700
 C                  3.27569200    0.07575000    1.97235100
 C                  2.61314600    0.20998700    3.18936800
 C                  3.32531100    0.13867400    4.37603500
 C                  4.69805600   -0.06506300    4.35446600
 C                  5.35856900   -0.22137800    3.14189900
 C                  4.65010400   -0.16538500    1.95269200
 H                  1.53871800    0.32205800    3.19929700
 H                  2.80064900    0.22961300    5.31961200
 H                  5.25349800   -0.12022000    5.28349000
 H                  6.42628300   -0.40418500    3.12187900
 H                  5.16622400   -0.33628200    1.01502900
 C                 -0.13614300   -2.43378700    2.27035800
 C                  0.73322200   -3.52866700    2.24421000
 C                  1.35992300   -3.98257500    3.39606100
 C                  1.12907600   -3.35246100    4.60929900
 C                  0.24878300   -2.28086900    4.66197500
 C                 -0.37830500   -1.83621200    3.51008100
 H                  0.93844100   -4.04078700    1.31419500
 H                  2.03539300   -4.82849400    3.33877000
 H                  1.62696000   -3.69742800    5.50820400
 H                  0.04744500   -1.78178500    5.60270000
 H                 -1.05343700   -1.00109900    3.58769100
 C                 -2.79476500   -2.07143100    0.77494800
 C                 -3.57547400   -2.12933300   -0.38401900
 C                 -4.94334300   -2.33178700   -0.31364200
 C                 -5.55624000   -2.50653000    0.92092900
 C                 -4.79073000   -2.50669300    2.07878700
 C                 -3.42188400   -2.29821300    2.00442800
 H                 -3.11024700   -2.02921400   -1.35537300
 H                 -5.53081700   -2.36353500   -1.22365700
 H                 -6.62748300   -2.66292600    0.97788000
 H                 -5.25835300   -2.67196600    3.04246700
 H                 -2.83866100   -2.31561200    2.91577000
 C                 -0.26107500    2.97372700    1.02744800
 C                  0.98316000    3.12686500    1.64884900
 C                  1.65706900    4.33596500    1.60774700
 C                  1.09535300    5.42435000    0.95384000
 C                 -0.14392300    5.29645400    0.34314900
 C                 -0.81457600    4.08289900    0.38056100
 H                  1.44772000    2.29055600    2.15070100
 H                  2.62814900    4.42432600    2.07996800
 H                  1.62485700    6.36938000    0.91675300
 H                 -0.58684700    6.13965700   -0.17402700
 H                 -1.77396700    3.99513400   -0.11695100
 C                 -1.73411700    1.08672000    2.89755000
 C                 -0.86885800    1.46144000    3.93187500
 C                 -1.18836400    1.19963000    5.25353500
 C                 -2.38953200    0.57431500    5.56645900
 C                 -3.27902700    0.23605800    4.55601400
 C                 -2.95528300    0.49631900    3.23330100
 H                  0.06114100    1.96652700    3.70925500
 H                 -0.50066500    1.48370600    6.04130500
 H                 -2.63667600    0.36210300    6.60024600
 H                 -4.22374600   -0.23780400    4.79558400
 H                 -3.65544100    0.22291000    2.45597200
 N                 -0.40651900   -0.03923700    0.31450600
 N                  0.85807900   -0.02625300    1.00718400
133
3-spacer NHN 5a
 P                 -0.97696500   -0.55834500   -1.00304100
 P                  1.86004800    1.48014600   -0.43041500
 Si                 1.98488300   -1.19206400    1.26644400
 Si                -2.27151800    0.40874400    1.45866100
 C                 -1.37168400    0.92872600   -1.93260200
 C                 -0.77382300    2.18959500   -1.59848400
 C                  0.38141800    2.51858900   -0.79150200
 C                  0.57397000    3.85308700   -0.45177300
 C                 -0.20812800    4.92124600   -0.91589700
 C                 -1.19901400    4.64566000   -1.81342200
 C                 -1.47282000    3.30007900   -2.12762400
 C                 -2.56222100    3.21534500   -3.01910700
 C                 -3.03330300    1.98736000   -3.39471800
 C                 -2.44946900    0.86243200   -2.80021300
 C                 -2.13917900    5.54862100   -2.55570800
 C                 -3.04062900    4.59376500   -3.37262100
 H                  1.41511700    4.10558100    0.17883400
 H                  0.01686800    5.93070100   -0.59310300
 H                 -3.87263400    1.87285900   -4.06990200
 H                 -2.89023900   -0.10874600   -2.99612700
 H                 -1.58922500    6.24207700   -3.19665600
 H                 -2.71782700    6.15845800   -1.85838300
 H                 -2.95419900    4.77092600   -4.44764200
 H                 -4.09624100    4.71177800   -3.11850400
 C                  0.40746900   -1.34079700   -1.84487900
 C                  1.28266100   -2.36597200   -1.34710000
 C                  1.81402300   -2.53732200   -0.03909800
 C                  2.57065200   -3.67732700    0.20784400
 C                  2.89903700   -4.64484100   -0.75804000
 C                  2.52793500   -4.40386500   -2.05401100
 C                  1.74773400   -3.26671200   -2.33118800
 C                  1.56825400   -3.10433900   -3.71807200
 C                  0.89812000   -2.00145800   -4.17090700
 C                  0.29811200   -1.16004800   -3.22092600
 C                  2.82949500   -5.13273900   -3.33538700
 C                  2.26872200   -4.21303500   -4.44983800
 H                  2.99320500   -3.80932000    1.19872100
 H                  3.49404000   -5.50817600   -0.48182400
 H                  0.78882500   -1.78053700   -5.22557300
 H                 -0.31138400   -0.34725100   -3.59218600
 H                  3.89948200   -5.31684100   -3.45267100
 H                  2.34043700   -6.11080200   -3.34428800
 H                  3.07074000   -3.80340400   -5.07048100
 H                  1.59109400   -4.74058000   -5.12479300
 C                 -2.32311000   -1.75368800   -1.03627900
 C                 -3.30878700   -1.82162100    0.00925400
 C                 -3.45565700   -0.98752600    1.15998000
 C                 -4.52363400   -1.21776200    2.01104000
 C                 -5.46231900   -2.25277600    1.83787000
 C                 -5.32457000   -3.07665900    0.75318800
 C                 -4.26469100   -2.84743700   -0.14405100
 C                 -4.29198000   -3.76281600   -1.21239700
 C                 -3.33400500   -3.67526800   -2.18756300
 C                 -2.35992300   -2.66891100   -2.07582300
 C                 -6.13770400   -4.25056500    0.27836500
 C                 -5.44992900   -4.70469900   -1.03524900
 H                 -4.66142900   -0.56268600    2.86440500
 H                 -6.26839300   -2.37680900    2.55211800
 H                 -3.30354200   -4.35872100   -3.02790100
 H                 -1.59496100   -2.62207500   -2.84066700
 H                 -7.17945300   -3.96567800    0.11275100
 H                 -6.14695200   -5.04748500    1.02601100
 H                 -6.12879800   -4.65096000   -1.88992700
 H                 -5.10365900   -5.73955200   -0.97762800
 C                  2.47200600    1.00376600   -2.06429900
 C                  2.12491200    1.70902700   -3.21328700
 C                  2.64350700    1.32842300   -4.44320000
 C                  3.50803000    0.24673700   -4.52874200
 C                  3.86013200   -0.45534400   -3.38200500
 C                  3.34933000   -0.07561700   -2.15299800
 H                  1.44353200    2.54868000   -3.15287800
 H                  2.36458000    1.87514800   -5.33655200
 H                  3.90271500   -0.05706200   -5.49144300
 H                  4.52540800   -1.30820500   -3.44682900
 H                  3.61173300   -0.63757900   -1.26556900
 C                  3.12720200    2.61130000    0.20383900
 C                  3.30520900    2.67162700    1.58454100
 C                  4.29122400    3.48377700    2.12197100
 C                  5.11000900    4.22916200    1.28282300
 C                  4.94178600    4.16209800   -0.09491400
 C                  3.95073300    3.35682400   -0.63595500
 H                  2.68392500    2.05850100    2.22581500
 H                  4.42948600    3.52536500    3.19610900
 H                  5.88753500    4.85699000    1.70273000
 H                  5.58791700    4.73475300   -0.75013800
 H                  3.82506600    3.30189900   -1.71084000
 C                  3.74296000   -1.24053800    1.92388200
 C                  4.72879300   -0.41277600    1.38251400
 C                  6.03897800   -0.45478200    1.83870700
 C                  6.39063600   -1.33234300    2.85603200
 C                  5.42519100   -2.16137400    3.41362100
 C                  4.11714000   -2.11191500    2.95138200
 H                  4.47159000    0.29271700    0.60215200
 H                  6.78408300    0.20273400    1.40421100
 H                  7.41242800   -1.36638600    3.21780100
 H                  5.69142100   -2.84374000    4.21359800
 H                  3.37238000   -2.75626700    3.40763600
 C                  0.83680200   -1.64413200    2.67376700
 C                 -0.26655200   -2.46799200    2.43964300
 C                 -1.13065500   -2.82245300    3.46421800
 C                 -0.88999300   -2.37201900    4.75571600
 C                  0.20805700   -1.56308600    5.01280400
 C                  1.05733900   -1.19922100    3.97808300
 H                 -0.46019300   -2.82959100    1.43561200
 H                 -1.99317000   -3.44554000    3.25482800
 H                 -1.56395300   -2.64345200    5.56086100
 H                  0.39110900   -1.19942700    6.01707900
 H                  1.90453200   -0.55578200    4.19122600
 C                 -3.06264700    1.97677200    0.80524200
 C                 -2.61857600    3.23927700    1.20777000
 C                 -3.23678800    4.39378600    0.75250400
 C                 -4.31856200    4.30677100   -0.11399700
 C                 -4.76826300    3.06229800   -0.53277400
 C                 -4.14599600    1.91031900   -0.07388800
 H                 -1.78386800    3.32441900    1.89423600
 H                 -2.87607900    5.36379500    1.07584800
 H                 -4.81157400    5.20782800   -0.46188200
 H                 -5.60643300    2.98895100   -1.21691500
 H                 -4.51398100    0.94361100   -0.40096100
 C                 -1.63427300    0.81205700    3.15836200
 C                 -2.34264400    0.59609900    4.33926600
 C                 -1.87620800    1.08350100    5.55231600
 C                 -0.69002400    1.80163300    5.60552500
 C                  0.03450800    2.01950900    4.44193400
 C                 -0.43393700    1.52733700    3.23361500
 H                 -3.26739600    0.03201700    4.32820800
 H                 -2.43905000    0.89625300    6.45999800
 H                 -0.32661600    2.18312100    6.55322500
 H                  0.96951500    2.56767100    4.47604200
 H                  0.15596700    1.70070200    2.33951400
 N                 -0.88323200   -0.11108700    0.54777500
 N                  1.67526900    0.32723900    0.59764800
 H                  0.07655200    0.23256100    0.78262900
133
3-spacer NHN 5b
 P                 -0.77442900   -0.19486200   -1.33670900
 P                  2.05215200    1.30864300    0.22997400
 Si                 0.96476300   -1.51799600    1.08602600
 Si                -1.70007400    0.47837000    1.22392800
 C                 -0.86119100    1.49595400   -1.93799800
 C                 -0.14768100    2.57502400   -1.32080900
 C                  0.87453000    2.60123300   -0.29349900
 C                  1.22884200    3.83769400    0.24429200
 C                  0.72416700    5.07256000   -0.17285900
 C                 -0.15569200    5.08229000   -1.21510800
 C                 -0.57488000    3.85411000   -1.76273100
 C                 -1.52325100    4.08133500   -2.78210200
 C                 -2.11399100    3.01763900   -3.40498400
 C                 -1.79393300    1.74195800   -2.93316900
 C                 -0.84157700    6.22206700   -1.90398600
 C                 -1.75024400    5.55382400   -2.95903800
 H                  1.96570300    3.86952300    1.03148500
 H                  1.05249600    5.97959300    0.31972800
 H                 -2.85686300    3.14273500   -4.18339900
 H                 -2.35252000    0.90190500   -3.32950500
 H                 -0.11454300    6.90211800   -2.35444200
 H                 -1.41638000    6.80907000   -1.18367900
 H                 -1.50117800    5.86915200   -3.97525000
 H                 -2.80348300    5.79876900   -2.80303600
 C                  0.41284900   -1.04669700   -2.35533500
 C                  1.30934000   -2.03525800   -1.85967200
 C                  1.60285400   -2.35858800   -0.49989000
 C                  2.53028300   -3.37463500   -0.29431800
 C                  3.22428400   -4.05944800   -1.30983300
 C                  2.99164900   -3.70934300   -2.61033800
 C                  2.03515700   -2.71277500   -2.86629200
 C                  1.93770100   -2.44720000   -4.24371500
 C                  1.09533800   -1.45773300   -4.67589700
 C                  0.34667800   -0.76832900   -3.71237900
 C                  3.59160600   -4.18271000   -3.90551800
 C                  2.89077100   -3.33271700   -4.99635700
 H                  2.76995300   -3.65415700    0.72213100
 H                  3.94236000   -4.82670100   -1.04155000
 H                  1.00876800   -1.18842700   -5.72188300
 H                 -0.29866100    0.03167600   -4.05396400
 H                  4.67439000   -4.03523100   -3.91194900
 H                  3.42086100   -5.25208100   -4.05201700
 H                  3.60610400   -2.73232300   -5.56434500
 H                  2.36096500   -3.95441300   -5.72242000
 C                 -2.36708800   -1.01227000   -1.59544200
 C                 -3.30127600   -1.11489800   -0.51229800
 C                 -3.16193300   -0.60913800    0.81509100
 C                 -4.15581200   -0.89959500    1.72998000
 C                 -5.31571700   -1.64314200    1.42831300
 C                 -5.47309900   -2.11888600    0.15596700
 C                 -4.46553900   -1.85683100   -0.79003900
 C                 -4.74310800   -2.46928900   -2.02379900
 C                 -3.82504800   -2.36704300   -3.03689300
 C                 -2.64177500   -1.64633600   -2.79542400
 C                 -6.54784100   -2.95949500   -0.48128500
 C                 -6.06551500   -3.18179300   -1.94004600
 H                 -4.03742000   -0.55590700    2.75112000
 H                 -6.04557500   -1.83942900    2.20608400
 H                 -3.97614900   -2.84072200   -4.00004500
 H                 -1.90371100   -1.61553500   -3.58722900
 H                 -7.51767500   -2.45699700   -0.44830000
 H                 -6.66864900   -3.90681300    0.05032600
 H                 -6.77290200   -2.77522700   -2.66751500
 H                 -5.95351700   -4.24303500   -2.17524500
 C                  2.86866500    0.68781300   -1.24240700
 C                  2.68964500    1.24068500   -2.50519100
 C                  3.45839000    0.78729100   -3.56801400
 C                  4.41208900   -0.19932500   -3.36813900
 C                  4.60435800   -0.74201300   -2.10269300
 C                  3.83498700   -0.30147700   -1.04257900
 H                  1.95112400    2.01498400   -2.66527500
 H                  3.30585200    1.20502900   -4.55566800
 H                  5.00693900   -0.55192400   -4.20264800
 H                  5.34564100   -1.51534700   -1.94472700
 H                  3.97775000   -0.73061200   -0.05997500
 C                  3.38408300    2.16832800    1.11807900
 C                  3.28948300    2.34231200    2.50082400
 C                  4.30649000    2.98402900    3.18911600
 C                  5.41742800    3.46002700    2.50424500
 C                  5.50846600    3.29606200    1.12869400
 C                  4.49479900    2.65311300    0.43385600
 H                  2.41415700    1.99661500    3.04002800
 H                  4.22847200    3.11467800    4.26185900
 H                  6.21312300    3.95955500    3.04439600
 H                  6.37447000    3.66580400    0.59253600
 H                  4.57281100    2.52357200   -0.63844600
 C                  2.18540900   -2.26460900    2.43301100
 C                  3.48622200   -1.78391500    2.65153200
 C                  4.36340600   -2.36959600    3.55444500
 C                  3.97193200   -3.48609500    4.27896700
 C                  2.70363800   -4.00764000    4.07094700
 C                  1.83805500   -3.40732100    3.16501600
 H                  3.87651100   -0.94347300    2.08522800
 H                  5.35788100   -1.95560900    3.68301700
 H                  4.65034700   -3.94876200    4.98717600
 H                  2.38303000   -4.89037200    4.61432800
 H                  0.86606500   -3.85804500    3.01695800
 C                 -0.59905700   -2.48413800    1.60760600
 C                 -1.22761700   -3.22523300    0.60299400
 C                 -2.36192000   -3.98280700    0.85309000
 C                 -2.90742300   -4.01378000    2.12812400
 C                 -2.29297100   -3.30027100    3.14703300
 C                 -1.15084400   -2.55613500    2.88822600
 H                 -0.83079200   -3.20957600   -0.40642700
 H                 -2.82868200   -4.53564100    0.04526300
 H                 -3.80610600   -4.58728000    2.32510600
 H                 -2.70481000   -3.31955000    4.15041300
 H                 -0.68385300   -2.03037300    3.70988600
 C                 -2.29291900    2.21438100    0.77962500
 C                 -1.78222400    3.33475300    1.43908100
 C                 -2.28004100    4.60513800    1.19211100
 C                 -3.30676600    4.78222000    0.27420200
 C                 -3.83027800    3.68183200   -0.39061700
 C                 -3.33350600    2.41272200   -0.13017900
 H                 -0.98714700    3.21214100    2.16575700
 H                 -1.86514800    5.45950900    1.71512400
 H                 -3.70002700    5.77407100    0.08040900
 H                 -4.63192100    3.81115700   -1.10937200
 H                 -3.76761000    1.56316900   -0.64518900
 C                 -1.36503100    0.65139900    3.06319900
 C                 -2.43679700    1.20416200    3.77844300
 C                 -2.36863500    1.41469200    5.14768500
 C                 -1.20741500    1.10139200    5.84112800
 C                 -0.12458900    0.57554200    5.15115500
 C                 -0.20945500    0.35271200    3.78405100
 H                 -3.34005000    1.49946900    3.25536000
 H                 -3.22036200    1.83520400    5.67066200
 H                 -1.14567200    1.27156600    6.91016900
 H                  0.79142800    0.32962600    5.67683300
 H                  0.65024100   -0.06744700    3.28649800
 N                 -0.40666500   -0.15949900    0.21557700
 N                  1.74569000    0.10532000    1.30075200
 H                  2.45979900    0.12086500    2.01745100
133
3-spacer Si(1)-endo 5c
 P                 -0.01029300   -0.32440400   -1.22436800
 P                 -2.32098900    1.22571100    0.51950700
 Si                 2.87629200    0.83472900    0.56625000
 Si                -0.29385100   -1.92869500    1.21139800
 C                 -1.45983800   -1.09001700   -1.96518000
 C                 -2.78774100   -0.87202000   -1.46236900
 C                 -3.27826100    0.00852900   -0.43848300
 C                 -4.63314700   -0.00045500   -0.13195100
 C                 -5.57700000   -0.82428800   -0.75816800
 C                 -5.13812400   -1.67968200   -1.72985700
 C                 -3.77151800   -1.68936700   -2.06609700
 C                 -3.51326300   -2.65066700   -3.06540300
 C                 -2.23716900   -2.81470200   -3.52798900
 C                 -1.22815300   -2.02416500   -2.96002200
 C                 -5.87450800   -2.69687100   -2.55167300
 C                 -4.78444900   -3.36550700   -3.42250100
 H                 -4.99036700    0.65923800    0.64847000
 H                 -6.61593300   -0.78114300   -0.45360600
 H                 -1.98929300   -3.54433800   -4.28951100
 H                 -0.20921100   -2.17178600   -3.29789100
 H                 -6.64698500   -2.22008300   -3.16026500
 H                 -6.38402000   -3.41790400   -1.90846500
 H                 -4.99909500   -3.28020100   -4.49024300
 H                 -4.69333600   -4.43261900   -3.20542800
 C                  0.18019000    1.31185700   -1.90158900
 C                  1.21961400    2.25228300   -1.57537300
 C                  2.27809400    2.16678400   -0.62150500
 C                  3.13221300    3.26278300   -0.50335700
 C                  3.03816100    4.44797300   -1.24773000
 C                  2.02989800    4.54366100   -2.16596300
 C                  1.15050800    3.45640300   -2.32043600
 C                  0.18219000    3.74582700   -3.30404200
 C                 -0.78008900    2.82059200   -3.59250800
 C                 -0.75934000    1.61769500   -2.87898200
 C                  1.63896300    5.66053500   -3.09256800
 C                  0.41696900    5.11515900   -3.86812700
 H                  3.93077200    3.21245300    0.23151700
 H                  3.74533200    5.25232400   -1.08010100
 H                 -1.55109300    2.99654100   -4.33191300
 H                 -1.52683300    0.88992900   -3.10495600
 H                  1.38993700    6.56276900   -2.52815800
 H                  2.46192500    5.92741300   -3.75974700
 H                 -0.46879600    5.74098600   -3.73609600
 H                  0.60428600    5.06325600   -4.94365000
 C                  1.43204600   -1.30596500   -1.58256300
 C                  1.79663300   -2.40237200   -0.74689600
 C                  1.18586900   -2.79679000    0.47384600
 C                  1.73937500   -3.86742600    1.15986200
 C                  2.86498900   -4.59035400    0.71140100
 C                  3.45906100   -4.21596500   -0.46642800
 C                  2.92280600   -3.12529600   -1.17068800
 C                  3.67261100   -2.82210100   -2.32147500
 C                  3.31587400   -1.73962400   -3.08412600
 C                  2.18965600   -0.99017700   -2.69859900
 C                  4.66537800   -4.73168200   -1.20478300
 C                  4.79195000   -3.81658500   -2.45259300
 H                  1.29307800   -4.16680000    2.10409100
 H                  3.24574200   -5.41322200    1.30597400
 H                  3.87932400   -1.44509300   -3.96107500
 H                  1.90615600   -0.13192100   -3.29779600
 H                  4.54089500   -5.78132900   -1.48180300
 H                  5.55827900   -4.67752800   -0.57759700
 H                  4.69664200   -4.38472900   -3.38169900
 H                  5.75771200   -3.30944600   -2.48943900
 C                 -2.37856500    2.77504200   -0.42056400
 C                 -3.40507500    3.06474000   -1.31526400
 C                 -3.46696900    4.31454200   -1.91546200
 C                 -2.50781700    5.27441200   -1.62349800
 C                 -1.47294600    4.97985900   -0.74423200
 C                 -1.40676700    3.73386900   -0.14216600
 H                 -4.15331700    2.31549000   -1.54599300
 H                 -4.26555100    4.53780700   -2.61350200
 H                 -2.56110000    6.25180500   -2.08915500
 H                 -0.71198200    5.72124800   -0.53009500
 H                 -0.59684600    3.48993200    0.53554200
 C                 -3.23028900    1.62673800    2.02943200
 C                 -2.94624500    0.86728100    3.16377100
 C                 -3.62516100    1.11130800    4.34723900
 C                 -4.58353000    2.11588900    4.40447900
 C                 -4.85608900    2.88504500    3.27981400
 C                 -4.17837600    2.64600500    2.09340600
 H                 -2.17072500    0.11290000    3.11736700
 H                 -3.39776000    0.52177200    5.22776000
 H                 -5.11198200    2.30817300    5.33132500
 H                 -5.59288700    3.67838900    3.32861700
 H                 -4.38270500    3.25615400    1.22149700
 C                  3.18271000    1.70422000    2.19934500
 C                  2.14469900    2.45905300    2.75594600
 C                  2.28782400    3.06652100    3.99375700
 C                  3.47909600    2.93069700    4.69877600
 C                  4.51958100    2.18659200    4.15993500
 C                  4.36990100    1.57771300    2.91882500
 H                  1.20561900    2.55597600    2.21781900
 H                  1.47015000    3.64267800    4.41314500
 H                  3.59392200    3.40400500    5.66770400
 H                  5.45008800    2.07954900    4.70691200
 H                  5.18956900    0.99743800    2.50710200
 C                  4.43181400    0.02246300   -0.06724200
 C                  5.18209500    0.50190000   -1.14018100
 C                  6.34150800   -0.14588800   -1.54534700
 C                  6.77435700   -1.28082600   -0.87225400
 C                  6.03469700   -1.77729100    0.19361200
 C                  4.86814300   -1.13623000    0.58230400
 H                  4.85339200    1.38850400   -1.67251500
 H                  6.90992000    0.23554600   -2.38658900
 H                  7.68476200   -1.78227900   -1.18198200
 H                  6.36359200   -2.66765600    0.71739000
 H                  4.28361500   -1.54885400    1.39966900
 C                 -1.82173000   -2.93007500    0.83487900
 C                 -3.05434400   -2.64054500    1.42766800
 C                 -4.19418100   -3.35224800    1.08696500
 C                 -4.12022900   -4.37295000    0.14714700
 C                 -2.90635800   -4.67214500   -0.45492300
 C                 -1.76844100   -3.95576900   -0.11127900
 H                 -3.12907400   -1.84710800    2.16333500
 H                 -5.14303500   -3.10879500    1.55094700
 H                 -5.01057200   -4.93201000   -0.11826400
 H                 -2.84605300   -5.46264400   -1.19458200
 H                 -0.82498300   -4.19410800   -0.59031100
 C                 -0.16299800   -1.61747900    3.03397200
 C                 -0.77399700   -2.47391500    3.95294300
 C                 -0.66911700   -2.24031200    5.31843800
 C                  0.04814200   -1.14513800    5.78178000
 C                  0.66440300   -0.28612400    4.87864000
 C                  0.55733900   -0.52340000    3.51841500
 H                 -1.34578400   -3.32622700    3.60133500
 H                 -1.15165500   -2.91104700    6.02069900
 H                  0.12455100   -0.95922900    6.84753500
 H                  1.22321700    0.57426100    5.22980700
 H                  1.01843000    0.16219100    2.82295400
 N                 -0.28782300   -0.36865700    0.39194200
 N                 -0.86461800    0.77673800    1.01032000
 H                  1.94701800   -0.25061500    0.86896400
133
3-spacer Si(1)-exo 5d
 P                 -0.47532700    0.09739900   -1.32798300
 P                  2.05264100    0.81088100    0.60469900
 Si                 0.01231700   -3.52949900    0.05038800
 Si                -1.70973600    0.63292500    1.23027900
 C                 -0.38915200    1.88786900   -1.59688400
 C                  0.56453800    2.74980300   -0.95707600
 C                  1.61911600    2.45651800   -0.03588600
 C                  2.40942900    3.48773500    0.45041100
 C                  2.22784200    4.83610700    0.11832300
 C                  1.20880500    5.15431900   -0.73609500
 C                  0.40860800    4.12272100   -1.26119600
 C                 -0.59533600    4.64955100   -2.09812200
 C                 -1.48657500    3.79847700   -2.68910500
 C                 -1.36179800    2.42740400   -2.42397500
 C                  0.72556700    6.48301500   -1.24101900
 C                 -0.48375300    6.14593800   -2.14602000
 H                  3.20416600    3.24837000    1.14512100
 H                  2.87204000    5.59067100    0.55390100
 H                 -2.28288100    4.15251300   -3.33285600
 H                 -2.07447600    1.75673900   -2.88638300
 H                  1.51398600    7.00557400   -1.78820600
 H                  0.44098600    7.12984300   -0.40780100
 H                 -0.34064400    6.49621100   -3.17105300
 H                 -1.40356100    6.60983600   -1.78210400
 C                  0.84626000   -0.63453500   -2.28485400
 C                  1.56136800   -1.86240100   -2.06116600
 C                  1.39303200   -2.88038100   -1.07500400
 C                  2.38712200   -3.85765400   -0.99396100
 C                  3.49140500   -3.97818600   -1.84636500
 C                  3.58295900   -3.09649500   -2.88505900
 C                  2.63764200   -2.05795900   -2.97194000
 C                  2.91997300   -1.24158900   -4.08437400
 C                  2.14867100   -0.13757300   -4.32016000
 C                  1.15533300    0.16306400   -3.38635500
 C                  4.56592200   -3.00469400   -4.01551000
 C                  4.11253700   -1.76876400   -4.82485500
 H                  2.28232100   -4.62772000   -0.23403100
 H                  4.20933300   -4.77640500   -1.69775300
 H                  2.32314500    0.52650500   -5.15780200
 H                  0.61161800    1.08763200   -3.52647900
 H                  5.58499700   -2.89266800   -3.63865100
 H                  4.55375000   -3.91522300   -4.61955200
 H                  4.89410600   -1.00805300   -4.88656100
 H                  3.84554900   -2.02612600   -5.85304600
 C                 -2.07482700   -0.42220300   -1.90394500
 C                 -3.22458500   -0.19707200   -1.09317300
 C                 -3.25448700    0.25289800    0.25267200
 C                 -4.49393800    0.41879100    0.85172900
 C                 -5.71881700    0.15154000    0.20862200
 C                 -5.69710500   -0.30165100   -1.08551200
 C                 -4.45375700   -0.46618200   -1.71544000
 C                 -4.58533000   -0.95781800   -3.02571800
 C                 -3.45538700   -1.19202600   -3.76793500
 C                 -2.20296500   -0.90830500   -3.19229000
 C                 -6.78886300   -0.70494800   -2.04020500
 C                 -6.04512200   -1.16306500   -3.32514700
 H                 -4.53662300    0.75283800    1.88318700
 H                 -6.64886800    0.29280700    0.74774400
 H                 -3.50340700   -1.58600300   -4.77622500
 H                 -1.30904200   -1.07376500   -3.78252900
 H                 -7.46350400    0.13094200   -2.24152100
 H                 -7.40195700   -1.50644400   -1.62139300
 H                 -6.35417600   -0.59114800   -4.20329300
 H                 -6.24513500   -2.21354100   -3.55188600
 C                  3.40745200    0.26156600   -0.47665100
 C                  3.81278800    1.00578600   -1.57930200
 C                  4.93876700    0.62932700   -2.29888900
 C                  5.66472400   -0.48915500   -1.92016600
 C                  5.25234900   -1.24852200   -0.83109900
 C                  4.13195500   -0.87456900   -0.11179400
 H                  3.25869600    1.88877700   -1.87130300
 H                  5.25023800    1.21798300   -3.15392500
 H                  6.55253000   -0.77237300   -2.47365500
 H                  5.81000600   -2.13000100   -0.53861200
 H                  3.83625600   -1.45524100    0.75221300
 C                  2.88933800    0.96359900    2.20160900
 C                  2.14312500    0.74556400    3.35713400
 C                  2.74450800    0.84850800    4.60187300
 C                  4.09078000    1.17475700    4.69921000
 C                  4.83974200    1.38930400    3.54817200
 C                  4.24470900    1.27755300    2.30100100
 H                  1.10355100    0.46177400    3.26671400
 H                  2.15968700    0.66488400    5.49574400
 H                  4.56127100    1.25416700    5.67268200
 H                  5.89286100    1.63448000    3.62144400
 H                  4.83917800    1.42309000    1.40692900
 C                  0.59634400   -3.56953600    1.82793900
 C                  1.71914800   -2.86902400    2.26400100
 C                  2.17747700   -2.98272600    3.56840200
 C                  1.52005000   -3.81876200    4.46093700
 C                  0.40086500   -4.53056100    4.04483600
 C                 -0.05496900   -4.40524700    2.74032000
 H                  2.20937600   -2.19840300    1.57509600
 H                  3.04118800   -2.41120400    3.88946600
 H                  1.87377300   -3.91180100    5.48200500
 H                 -0.11840100   -5.18120200    4.73991100
 H                 -0.92972300   -4.96862500    2.42956000
 C                 -1.81132700   -3.16952100   -0.10663700
 C                 -2.47599700   -3.57133800   -1.27056900
 C                 -3.85809000   -3.62655900   -1.32105500
 C                 -4.60867300   -3.28638500   -0.20012200
 C                 -3.96768300   -2.87930700    0.95815500
 C                 -2.58048800   -2.82296600    1.00193200
 H                 -1.90399400   -3.86228300   -2.14644700
 H                 -4.35394100   -3.94055200   -2.23224800
 H                 -5.69090200   -3.33555500   -0.23539000
 H                 -4.54504100   -2.59840300    1.83131100
 H                 -2.09704400   -2.52498300    1.92320400
 C                 -1.55195500    2.49415800    1.32527200
 C                 -0.59001600    3.09196800    2.14471500
 C                 -0.48680100    4.47088900    2.23535000
 C                 -1.36447400    5.28091200    1.52498200
 C                 -2.33690000    4.70536700    0.71989400
 C                 -2.42420100    3.32367200    0.61945700
 H                  0.08813300    2.47332800    2.72172500
 H                  0.27780200    4.91610700    2.86162600
 H                 -1.28918200    6.35994100    1.60048900
 H                 -3.02486200    5.33245100    0.16393200
 H                 -3.18053100    2.88452100   -0.02084500
 C                 -1.73211700    0.07244800    3.00279900
 C                 -2.55174400    0.80210100    3.87277200
 C                 -2.63823800    0.47608400    5.21779500
 C                 -1.88285700   -0.57443500    5.72344100
 C                 -1.04639700   -1.29121600    4.87923000
 C                 -0.97561200   -0.97288400    3.52945600
 H                 -3.11440400    1.65349400    3.50322300
 H                 -3.28337500    1.05033000    5.87343100
 H                 -1.93806300   -0.82579500    6.77696900
 H                 -0.44025400   -2.09981100    5.26662700
 H                 -0.30169900   -1.52323200    2.88833000
 N                 -0.41741000   -0.16945800    0.29824600
 N                  0.85072200   -0.17940900    0.94802200
 H                  0.01663800   -4.96793200   -0.35585500
133
3-spacer Si(2)-endo 5e
 P                 -0.12040000    0.13458700   -1.55000000
 P                  1.54415600    1.36218900    1.01040300
 Si                 1.19618400   -1.76789000    0.99066900
 Si                -2.33464200   -0.10284200    0.95562400
 C                 -0.39745600    1.86816900   -1.92411800
 C                  0.00641300    2.87302300   -0.99640900
 C                  0.68793000    2.76773900    0.26633600
 C                  0.90631300    3.92300500    1.01207900
 C                  0.50471900    5.20310400    0.61492400
 C                 -0.13746100    5.33366500   -0.58529200
 C                 -0.36953200    4.18492800   -1.36294800
 C                 -1.06822400    4.51486600   -2.54188000
 C                 -1.41818600    3.52271200   -3.41614900
 C                 -1.08394500    2.20521100   -3.07630100
 C                 -0.71161600    6.53814000   -1.26941000
 C                 -1.33974000    5.99125500   -2.57340100
 H                  1.40997200    3.84245900    1.96579600
 H                  0.69690800    6.04899900    1.26356200
 H                 -1.96924500    3.72557300   -4.32658400
 H                 -1.40568500    1.40606400   -3.73407900
 H                  0.06362600    7.28266900   -1.46631200
 H                 -1.45386900    7.02189600   -0.63005700
 H                 -0.90605800    6.45330600   -3.46342400
 H                 -2.41524700    6.18019500   -2.61433300
 C                  1.55484000   -0.20433400   -2.12971900
 C                  2.45643000   -1.20609500   -1.63395100
 C                  2.38775500   -1.98585400   -0.43829800
 C                  3.40453000   -2.90084100   -0.19323300
 C                  4.52317900   -3.09470500   -1.01912400
 C                  4.64348400   -2.30515200   -2.12870800
 C                  3.61952500   -1.38395200   -2.42110900
 C                  3.93644200   -0.63997400   -3.57282600
 C                  3.07394000    0.33504700   -3.99421100
 C                  1.89793700    0.52948200   -3.26068600
 C                  5.73165600   -2.20422000   -3.16019900
 C                  5.27112600   -1.06992800   -4.10745000
 H                  3.36556000   -3.48113900    0.72177000
 H                  5.27864000   -3.82287100   -0.74671300
 H                  3.27835200    0.95458400   -4.85916800
 H                  1.22466600    1.30560700   -3.60039200
 H                  6.69433600   -1.98101700   -2.69451200
 H                  5.85368700   -3.15132500   -3.69170800
 H                  5.96993800   -0.22924000   -4.10250800
 H                  5.19279900   -1.40356500   -5.14488300
 C                 -1.30294500   -0.87703200   -2.41673800
 C                 -2.47327600   -1.41960500   -1.78445400
 C                 -2.96074100   -1.25469200   -0.44115300
 C                 -4.07980400   -2.00131900   -0.09812000
 C                 -4.79056800   -2.86405100   -0.95220800
 C                 -4.36181500   -2.99386100   -2.23910000
 C                 -3.21346500   -2.28090700   -2.63458500
 C                 -2.88191800   -2.58442100   -3.96963800
 C                 -1.75671300   -2.04065800   -4.52856600
 C                 -0.97673000   -1.19850300   -3.72558300
 C                 -4.87231500   -3.82641900   -3.38218500
 C                 -3.88977500   -3.54035600   -4.54373300
 H                 -4.44540900   -1.92315100    0.91594500
 H                 -5.64908900   -3.40798800   -0.57345900
 H                 -1.45057300   -2.25959200   -5.54469300
 H                 -0.06095000   -0.80189100   -4.14795900
 H                 -5.89894200   -3.55656900   -3.64180300
 H                 -4.88579900   -4.88659100   -3.11661200
 H                 -4.39534000   -3.09731100   -5.40577300
 H                 -3.40329300   -4.45053600   -4.90310000
 C                  3.18373000    1.26567900    0.28136100
 C                  3.51527900    2.04778400   -0.82214200
 C                  4.75229000    1.89363300   -1.42882500
 C                  5.65875000    0.96537100   -0.93637500
 C                  5.33388800    0.18857100    0.16818800
 C                  4.10129200    0.33720500    0.77942500
 H                  2.80610900    2.76666200   -1.21240300
 H                  5.00399900    2.49653500   -2.29259600
 H                  6.62253600    0.84387100   -1.41682000
 H                  6.03745100   -0.53979000    0.55148100
 H                  3.86115600   -0.27502500    1.63866100
 C                  1.75398500    1.66024000    2.76210000
 C                  0.69732200    1.32014500    3.60788200
 C                  0.82978000    1.50748500    4.97262700
 C                  2.01052400    2.02547300    5.49187400
 C                  3.05890200    2.37063700    4.64787900
 C                  2.93375300    2.19401200    3.27891900
 H                 -0.20003900    0.87416800    3.19525000
 H                  0.01662600    1.23424800    5.63411800
 H                  2.11632500    2.15653100    6.56245100
 H                  3.97817000    2.77197500    5.05696000
 H                  3.75158900    2.45347200    2.61781900
 C                  2.01292400   -2.27628400    2.60397900
 C                  2.65440400   -1.45400900    3.53155500
 C                  3.25101600   -1.97201300    4.67267100
 C                  3.22617300   -3.33788400    4.91380000
 C                  2.59401900   -4.17927600    4.00800500
 C                  1.99218100   -3.65282700    2.87486400
 H                  2.68733200   -0.38500400    3.38970700
 H                  3.73249000   -1.30091400    5.37495000
 H                  3.69156400   -3.74470200    5.80453700
 H                  2.56211100   -5.24818400    4.18689200
 H                  1.48901800   -4.32835000    2.19169800
 C                 -0.26009800   -2.90599200    0.78860800
 C                 -0.48310100   -3.53160800   -0.43762400
 C                 -1.52261500   -4.43624000   -0.59834800
 C                 -2.35829300   -4.72534200    0.47003200
 C                 -2.14818400   -4.11463500    1.70040400
 C                 -1.10315600   -3.21920100    1.85742500
 H                  0.16056000   -3.30697200   -1.28158300
 H                 -1.68908800   -4.90305100   -1.56232400
 H                 -3.18043400   -5.42019200    0.34271600
 H                 -2.80377300   -4.33338400    2.53573500
 H                 -0.93636100   -2.76069900    2.82524500
 C                 -2.61114300    1.71187700    0.53385100
 C                 -2.30568800    2.71404600    1.45770800
 C                 -2.66776000    4.03487200    1.23824000
 C                 -3.35987400    4.38294500    0.08467600
 C                 -3.66832200    3.40445400   -0.84893400
 C                 -3.29520800    2.08479000   -0.62336900
 H                 -1.79024000    2.45984800    2.37860600
 H                 -2.41453700    4.79480900    1.96934200
 H                 -3.65192600    5.41323600   -0.08694200
 H                 -4.20047400    3.66861800   -1.75632700
 H                 -3.55254700    1.33057900   -1.36053900
 C                 -3.82153700   -0.20569400    2.20569900
 C                 -5.07614500    0.37145400    1.97812500
 C                 -6.08594500    0.32516300    2.92820900
 C                 -5.86565500   -0.30720400    4.14860000
 C                 -4.62816200   -0.88019100    4.40522800
 C                 -3.62471200   -0.82027700    3.44226800
 H                 -5.26609600    0.87341100    1.03340400
 H                 -7.04790800    0.78468800    2.72337000
 H                 -6.65258300   -0.34549100    4.89435700
 H                 -4.44344000   -1.37073400    5.35592900
 H                 -2.65661200   -1.26379200    3.66132000
 N                 -0.41037700   -0.11633600    0.01096200
 N                  0.70477800   -0.05711200    0.89188600
 H                 -1.36631400   -0.41597100    2.04926800
133
3-spacer Si(2)-exo 5f
 P                 -0.61787500    0.83773700   -1.11109800
 P                  2.03929900   -0.48055100    0.27479400
 Si                -0.64734800   -2.11976700    0.51685000
 Si                -1.22981200    2.33145800    2.09432700
 C                  0.47231300    2.20693400   -1.49024800
 C                  1.81692800    2.17446800   -1.02715400
 C                  2.49457500    1.21502400   -0.19620800
 C                  3.81343100    1.47216800    0.17124300
 C                  4.54051100    2.59957500   -0.22949500
 C                  3.92497200    3.51305400   -1.04016100
 C                  2.58932600    3.29136100   -1.41698700
 C                  2.10838500    4.35776600   -2.20429600
 C                  0.80803000    4.34817200   -2.62873300
 C                  0.00487400    3.26467400   -2.24668300
 C                  4.41152700    4.80738700   -1.62078900
 C                  3.19158300    5.38335400   -2.37971300
 H                  4.32866500    0.76295400    0.80422200
 H                  5.56028600    2.72494600    0.11362100
 H                  0.38846000    5.15677400   -3.21519300
 H                 -1.03581100    3.25487700   -2.55100000
 H                  5.26403000    4.63867400   -2.28361800
 H                  4.75837700    5.47860900   -0.83183700
 H                  3.40834900    5.55438800   -3.43674600
 H                  2.87628000    6.34391200   -1.96471100
 C                 -0.15006300   -0.37875000   -2.40333900
 C                 -0.22787300   -1.81527200   -2.36048000
 C                 -0.46343700   -2.67667900   -1.25055000
 C                 -0.50497300   -4.04699900   -1.45979300
 C                 -0.29441500   -4.66550900   -2.70198200
 C                  0.00934400   -3.86559100   -3.76809200
 C                  0.04055000   -2.46885300   -3.58748100
 C                  0.41940900   -1.82381800   -4.77740600
 C                  0.53106700   -0.46063700   -4.77976000
 C                  0.23806600    0.22726200   -3.59542800
 C                  0.36362800   -4.20333600   -5.18933700
 C                  0.68177100   -2.83990300   -5.85013500
 H                 -0.66927400   -4.69471300   -0.60594800
 H                 -0.33144300   -5.74572900   -2.78556400
 H                  0.83896500    0.09361000   -5.65851800
 H                  0.32785100    1.30358800   -3.62728400
 H                  1.21513100   -4.88630700   -5.23132600
 H                 -0.46753500   -4.70891600   -5.68766400
 H                  1.72368900   -2.78350000   -6.17656700
 H                  0.06761100   -2.65320800   -6.73410800
 C                 -2.31909900    1.35244900   -1.32335100
 C                 -3.16323100    1.70125600   -0.21546300
 C                 -2.83618400    1.96420700    1.15466400
 C                 -3.89893900    2.10745300    2.04202400
 C                 -5.26095600    2.04391100    1.70213100
 C                 -5.58198200    1.91092800    0.38222100
 C                 -4.53992700    1.75493600   -0.55082000
 C                 -5.06112400    1.59384700   -1.84966000
 C                 -4.21037400    1.33721900   -2.88985800
 C                 -2.84747000    1.19122000   -2.59445400
 C                 -6.91138100    1.84820200   -0.31610300
 C                 -6.55902500    1.71028000   -1.81694500
 H                 -3.66478300    2.30844200    3.08287600
 H                 -6.01694900    2.13531200    2.47403300
 H                 -4.56293700    1.19632700   -3.90483600
 H                 -2.18714900    0.89199100   -3.39932600
 H                 -7.51646000    2.73485300   -0.11387700
 H                 -7.48740100    0.98893400    0.03805800
 H                 -6.88659400    2.58279200   -2.38899900
 H                 -7.03502000    0.84087400   -2.27623800
 C                  2.61010600   -1.54119200   -1.06045800
 C                  3.05612800   -0.98966600   -2.25938700
 C                  3.43283000   -1.82049800   -3.30259700
 C                  3.36957600   -3.19867300   -3.15170000
 C                  2.93093200   -3.75150800   -1.95553000
 C                  2.55203700   -2.92840100   -0.90890800
 H                  3.09983800    0.08451200   -2.38197500
 H                  3.77090400   -1.38825500   -4.23644700
 H                  3.65980500   -3.84626200   -3.97083400
 H                  2.87538700   -4.82655200   -1.83860300
 H                  2.21212500   -3.36924300    0.02103700
 C                  3.01281900   -0.91387800    1.71937400
 C                  2.59648700   -0.42059300    2.95649300
 C                  3.33614500   -0.71028200    4.08991100
 C                  4.47702700   -1.49838400    3.99669900
 C                  4.89061600   -1.98960200    2.76545200
 C                  4.16607600   -1.69187700    1.62197300
 H                  1.68407400    0.15706300    3.03305500
 H                  3.00955600   -0.33073800    5.04922000
 H                  5.04497200   -1.73286400    4.88959000
 H                  5.77946200   -2.60484200    2.69340300
 H                  4.49387500   -2.06549300    0.66058200
 C                 -0.19036200   -3.47104200    1.72373100
 C                  0.98756500   -3.50015200    2.46968400
 C                  1.25957300   -4.53539500    3.35267600
 C                  0.34880900   -5.57026600    3.51087500
 C                 -0.83567200   -5.55948600    2.78497400
 C                 -1.10125200   -4.52016400    1.90582200
 H                  1.69992400   -2.69380600    2.38979100
 H                  2.18101500   -4.52519000    3.92380300
 H                  0.55557400   -6.37864800    4.20325700
 H                 -1.55810800   -6.35833300    2.90970400
 H                 -2.04101500   -4.52053700    1.36395900
 C                 -2.49413100   -1.82846500    0.70268700
 C                 -3.23684400   -1.59152300   -0.45752100
 C                 -4.61825500   -1.48133400   -0.42292400
 C                 -5.29369800   -1.60848400    0.78167900
 C                 -4.58059400   -1.87847900    1.94172800
 C                 -3.20018900   -2.00008600    1.89678000
 H                 -2.73563300   -1.50398100   -1.41286500
 H                 -5.16418200   -1.29245400   -1.33946300
 H                 -6.37292200   -1.51191000    0.81566800
 H                 -5.10105700   -2.00257200    2.88479400
 H                 -2.67384100   -2.24697100    2.81065000
 C                  0.16618000    3.40640400    1.45599500
 C                  1.45349000    3.26609100    1.97690200
 C                  2.41172400    4.25602800    1.80619000
 C                  2.10290200    5.40434700    1.09169000
 C                  0.83851500    5.54568700    0.53406500
 C                 -0.11931000    4.56074300    0.72471900
 H                  1.71074400    2.38287300    2.54858200
 H                  3.40068200    4.12906800    2.23155600
 H                  2.84574800    6.18340100    0.96162200
 H                  0.59567800    6.43156900   -0.04242600
 H                 -1.11197700    4.70173700    0.30740500
 C                 -0.64185300    1.13082400    3.40988200
 C                  0.01452900    1.64682600    4.53351600
 C                  0.41434300    0.81802200    5.57255300
 C                  0.14479600   -0.54526000    5.52000400
 C                 -0.52346100   -1.07055000    4.42373600
 C                 -0.90212400   -0.23271400    3.38476400
 H                  0.21076100    2.71247500    4.60153200
 H                  0.93098600    1.23656300    6.42966700
 H                  0.45645100   -1.19364300    6.33137200
 H                 -0.73478900   -2.13254200    4.37184100
 H                 -1.42904700   -0.62240200    2.53038800
 N                 -0.46654300    0.40824100    0.43322300
 N                  0.43624900   -0.69433100    0.65702900
 H                 -1.81218700    3.37697400    3.01557800
134
3-spacer NHNH 6a=6
 P                 -0.98204900   -0.96924100   -0.56910000
 P                  2.12093900    0.97652200   -1.03737700
 Si                 2.02979600   -0.42678300    1.80068700
 Si                -2.60015200    0.95965600    0.91463400
 C                 -1.22218700    0.16711700   -1.96670500
 C                 -0.45948600    1.34480500   -2.32638100
 C                  0.82778200    1.85237900   -1.91651300
 C                  1.28173200    3.07848100   -2.39541000
 C                  0.57633800    3.88336100   -3.28890800
 C                 -0.61586200    3.40815600   -3.75550600
 C                 -1.10359900    2.16917200   -3.28759100
 C                 -2.32184100    1.86781700   -3.93240400
 C                 -2.95151700    0.68945500   -3.65334000
 C                 -2.39295400   -0.12095100   -2.66470700
 C                 -1.56744900    4.00378200   -4.74685300
 C                 -2.70224900    2.96739400   -4.87473500
 H                  2.25417300    3.42647300   -2.07269100
 H                  0.98727300    4.83362700   -3.60574000
 H                 -3.87154000    0.39176300   -4.14043100
 H                 -2.93002700   -1.02439100   -2.41340300
 H                 -1.06806800    4.19099700   -5.70017500
 H                 -1.93271100    4.96930500   -4.39008500
 H                 -2.79991000    2.58585200   -5.89379100
 H                 -3.67455300    3.38474900   -4.60333400
 C                  0.43774500   -2.02384000   -0.86100500
 C                  1.32166000   -2.68086400    0.06355200
 C                  1.88410800   -2.21027500    1.28804300
 C                  2.70341300   -3.07065100    2.01326200
 C                  3.04879100   -4.36963500    1.60720400
 C                  2.63690700   -4.77748300    0.36622900
 C                  1.80826200   -3.92730000   -0.39169000
 C                  1.63531300   -4.43238800   -1.69495800
 C                  0.96383900   -3.67431800   -2.61633500
 C                  0.34483500   -2.50041100   -2.16859700
 C                  2.95906100   -6.01019100   -0.43114700
 C                  2.35376300   -5.74183500   -1.83071500
 H                  3.16182800   -2.69730300    2.92475900
 H                  3.69111800   -4.98149200    2.22954100
 H                  0.86819900   -3.96992600   -3.65328800
 H                 -0.27643200   -1.96311300   -2.87663600
 H                  4.03533900   -6.18860900   -0.47371300
 H                  2.51364900   -6.89301700    0.03519800
 H                  3.12916200   -5.66688500   -2.59789500
 H                  1.67569300   -6.53554600   -2.15201700
 C                 -2.39584600   -2.06958400   -0.46223800
 C                 -3.66381600   -1.52333600   -0.07285200
 C                 -3.94342700   -0.19950800    0.36276900
 C                 -5.26517900    0.14051700    0.62023700
 C                 -6.34739300   -0.74688300    0.47055300
 C                 -6.08277300   -2.04047600    0.09785700
 C                 -4.75151900   -2.40884000   -0.16003300
 C                 -4.64399700   -3.76481600   -0.51816600
 C                 -3.40616600   -4.27715800   -0.81197600
 C                 -2.29876300   -3.41008500   -0.79684700
 C                 -6.97370200   -3.23574400   -0.10574100
 C                 -6.01028600   -4.39033900   -0.49099400
 H                 -5.48361300    1.13706800    0.99300200
 H                 -7.35509500   -0.40795500    0.68128500
 H                 -3.26338800   -5.31807900   -1.07623000
 H                 -1.33642300   -3.81826900   -1.07360500
 H                 -7.70691700   -3.04419000   -0.89306700
 H                 -7.54086100   -3.46363700    0.79964800
 H                 -6.26074900   -4.82671200   -1.46074100
 H                 -6.04516600   -5.20643600    0.23501900
 C                  2.70280900   -0.32687200   -2.13104400
 C                  2.44174000   -0.21468100   -3.49648200
 C                  2.98654400   -1.13201400   -4.38290200
 C                  3.79187800   -2.15904200   -3.91492700
 C                  4.04943600   -2.27520300   -2.55463000
 C                  3.51285900   -1.36199000   -1.66547200
 H                  1.81743800    0.58663500   -3.87002400
 H                  2.77749800   -1.04092400   -5.44192400
 H                  4.21452500   -2.87628900   -4.60835600
 H                  4.66603500   -3.08337800   -2.18082100
 H                  3.70869400   -1.48534500   -0.61027600
 C                  3.53959600    2.02429600   -0.73220500
 C                  3.50435700    2.86141500    0.38411700
 C                  4.61216300    3.62586100    0.70169100
 C                  5.75400000    3.55237900   -0.08740300
 C                  5.78566800    2.72663500   -1.20322600
 C                  4.67796600    1.96137300   -1.53253900
 H                  2.61900000    2.89348800    1.00704200
 H                  4.59282300    4.26615400    1.57500600
 H                  6.62704000    4.13899000    0.17336200
 H                  6.67857100    2.67045100   -1.81394500
 H                  4.70601400    1.30637900   -2.39444400
 C                  3.76101800    0.00717600    2.34514200
 C                  4.86588000    0.00441600    1.48820800
 C                  6.11904400    0.39724300    1.92706600
 C                  6.30061800    0.78890000    3.24754600
 C                  5.22306600    0.78202400    4.12087300
 C                  3.96610100    0.39850700    3.67184000
 H                  4.76431400   -0.28542600    0.45180100
 H                  6.95366400    0.40294700    1.23579000
 H                  7.28040800    1.09811500    3.59350400
 H                  5.35759400    1.08163100    5.15407900
 H                  3.13353200    0.41060100    4.36564900
 C                  0.86349900    0.01743500    3.17363600
 C                  0.28818800   -0.98968800    3.95376300
 C                 -0.42883800   -0.67450400    5.09940800
 C                 -0.58267800    0.65142300    5.47573200
 C                 -0.04341100    1.66534800    4.69482300
 C                  0.67539900    1.34974100    3.55419000
 H                  0.41741800   -2.02956800    3.67082800
 H                 -0.86681000   -1.46395100    5.69915700
 H                 -1.13835200    0.89894400    6.37124200
 H                 -0.18397400    2.70079600    4.97946100
 H                  1.11148000    2.14991100    2.96438700
 C                 -2.44361200    2.51468400   -0.07515300
 C                 -1.34201500    3.35923200    0.09750400
 C                 -1.27511100    4.57853300   -0.55548200
 C                 -2.31576700    4.97805400   -1.38561000
 C                 -3.41043900    4.14766300   -1.57513100
 C                 -3.47011500    2.92058600   -0.92786100
 H                 -0.52461500    3.06760800    0.74986900
 H                 -0.41119800    5.21865500   -0.42121900
 H                 -2.26676700    5.93625400   -1.89007600
 H                 -4.21892600    4.45477100   -2.22844500
 H                 -4.32356600    2.27235000   -1.09274300
 C                 -2.91025400    1.33511900    2.70506400
 C                 -3.36406600    0.32074500    3.55287800
 C                 -3.77133500    0.60587600    4.84603300
 C                 -3.73281100    1.91394700    5.31194800
 C                 -3.27631300    2.93168800    4.48614100
 C                 -2.87039000    2.64351300    3.19078200
 H                 -3.41961600   -0.70170000    3.19332800
 H                 -4.12108400   -0.19128600    5.49199800
 H                 -4.05843000    2.13904800    6.32133200
 H                 -3.24454300    3.95305800    4.84833600
 H                 -2.53716800    3.44976600    2.54687400
 N                 -1.09187300    0.00207600    0.77482100
 N                  1.55047500    0.55197100    0.42249100
 H                  0.55780200    0.77988200    0.53127300
 H                 -0.83764800   -0.45264500    1.65374000
134
3-spacer NHNH 6b
 P                 -1.05664900   -0.37309600   -1.07857000
 P                  1.92037900    1.53286500   -0.11136600
 Si                 1.93423600   -1.51911700    1.04247800
 Si                -2.34677800    0.30751200    1.48089600
 C                 -1.43867700    1.26264600   -1.70510200
 C                 -0.72277000    2.43041700   -1.27863400
 C                  0.49299100    2.61820500   -0.49359100
 C                  0.81279000    3.92274700   -0.10230700
 C                  0.10744900    5.07369700   -0.45630800
 C                 -0.96519600    4.93276200   -1.28663200
 C                 -1.36276200    3.63656900   -1.67110300
 C                 -2.51923600    3.71633900   -2.47825500
 C                 -3.12413800    2.57138500   -2.91519900
 C                 -2.58143800    1.36014000   -2.48480700
 C                 -1.87441000    5.96050000   -1.88224800
 C                 -2.91096100    5.14864000   -2.68545900
 H                  1.69159600    4.08402900    0.50167600
 H                  0.43993100    6.03706000   -0.09068400
 H                 -4.01754000    2.58566000   -3.52691300
 H                 -3.09449800    0.44226000   -2.74990600
 H                 -1.31261300    6.65550000   -2.51075300
 H                 -2.33999800    6.55856000   -1.09587800
 H                 -2.89930900    5.40350300   -3.74795900
 H                 -3.92962000    5.32240000   -2.33206300
 C                  0.31320600   -0.95671600   -2.10299000
 C                  1.39344400   -1.87756000   -1.87597800
 C                  2.06898000   -2.22528800   -0.66935200
 C                  3.11067200   -3.14851000   -0.73232900
 C                  3.58219400   -3.74433900   -1.90836300
 C                  3.01364900   -3.35220100   -3.08750600
 C                  1.94792200   -2.43078200   -3.05934200
 C                  1.57119000   -2.08951800   -4.37186000
 C                  0.61053500   -1.13487500   -4.55556800
 C                  0.00443200   -0.59791800   -3.41868800
 C                  3.34897300   -3.71270700   -4.50522300
 C                  2.40610100   -2.83948900   -5.36345700
 H                  3.63469500   -3.40044300    0.18260500
 H                  4.40309600   -4.45042200   -1.86926300
 H                  0.31299300   -0.78716700   -5.53690100
 H                 -0.76956900    0.13585600   -3.59227300
 H                  4.40129700   -3.51887100   -4.72262400
 H                  3.18467000   -4.77908200   -4.67965500
 H                  2.95893500   -2.14201600   -5.99802500
 H                  1.77938900   -3.43538800   -6.03119600
 C                 -2.42116300   -1.51759000   -1.29697200
 C                 -3.48793900   -1.58865600   -0.33782200
 C                 -3.65695200   -0.84113200    0.86298700
 C                 -4.82026500   -1.01980400    1.59703200
 C                 -5.83255900   -1.93551800    1.25577200
 C                 -5.66270700   -2.69843000    0.13041600
 C                 -4.50673300   -2.51003700   -0.64945000
 C                 -4.50870900   -3.34577500   -1.78081000
 C                 -3.45935200   -3.27712300   -2.65960700
 C                 -2.43068200   -2.35650000   -2.40044100
 C                 -6.52375900   -3.75720700   -0.50193100
 C                 -5.75209300   -4.18897600   -1.77597100
 H                 -4.96848200   -0.42149700    2.49110300
 H                 -6.71228700   -2.02666300    1.88229100
 H                 -3.40534800   -3.90405200   -3.54138800
 H                 -1.60809300   -2.31407500   -3.10175700
 H                 -7.51478300   -3.36445900   -0.74098200
 H                 -6.67694200   -4.59554900    0.18194100
 H                 -6.33696400   -4.02303000   -2.68391600
 H                 -5.49950100   -5.25203300   -1.75921000
 C                  2.71457700    0.97057400   -1.60099100
 C                  2.33785100    1.47445600   -2.84119800
 C                  3.05939500    1.11450800   -3.96921900
 C                  4.15121400    0.26528700   -3.85554100
 C                  4.53607300   -0.22476700   -2.61289000
 C                  3.82817000    0.13362300   -1.48093600
 H                  1.48331800    2.13395800   -2.92662200
 H                  2.76179500    1.49416000   -4.93863300
 H                  4.70847400   -0.01750200   -4.74084000
 H                  5.38938000   -0.88549600   -2.52461800
 H                  4.14670600   -0.22990800   -0.51277400
 C                  3.16847400    2.51893500    0.75252200
 C                  3.07647000    2.73309300    2.12989800
 C                  4.08192600    3.41196800    2.79398000
 C                  5.18303500    3.88566100    2.09029500
 C                  5.26976100    3.68748300    0.72065600
 C                  4.26495500    3.00804000    0.04717700
 H                  2.22112700    2.39266000    2.70289600
 H                  4.00617600    3.56905800    3.86276200
 H                  5.97281100    4.41092400    2.61378700
 H                  6.12484000    4.05786700    0.16839500
 H                  4.34449100    2.85345600   -1.02072600
 C                  3.51050700   -1.68048300    2.02067200
 C                  4.45182600   -0.65225000    2.09790300
 C                  5.62116000   -0.80446600    2.82974300
 C                  5.87113800   -1.99581300    3.49634000
 C                  4.94547200   -3.03058800    3.43413800
 C                  3.77517300   -2.87064200    2.70823500
 H                  4.27817600    0.29060600    1.59406900
 H                  6.33406300    0.01053600    2.88083600
 H                  6.78366900   -2.11741400    4.06873400
 H                  5.13363100   -3.96103000    3.95744500
 H                  3.05382600   -3.68071000    2.68341500
 C                  0.57198600   -2.36545200    1.98052600
 C                 -0.41778100   -3.06451000    1.28491300
 C                 -1.41505500   -3.75051100    1.95621800
 C                 -1.41364200   -3.78186100    3.34518100
 C                 -0.42126000   -3.11880600    4.05341900
 C                  0.55666100   -2.40582300    3.37685500
 H                 -0.41383200   -3.07331900    0.20040900
 H                 -2.18674200   -4.26701800    1.39687200
 H                 -2.18716200   -4.32552100    3.87596800
 H                 -0.41799100   -3.14360900    5.13596100
 H                  1.31753800   -1.88426700    3.94589200
 C                 -2.87874300    2.07505500    1.18597000
 C                 -2.21904400    3.16854600    1.75598600
 C                 -2.66621900    4.46310500    1.54443500
 C                 -3.79356400    4.69083100    0.76475700
 C                 -4.45953700    3.61988100    0.18779700
 C                 -4.00343900    2.32606900    0.39665000
 H                 -1.35021500    3.01730900    2.38427600
 H                 -2.13913200    5.29687200    1.99378700
 H                 -4.15372100    5.70159600    0.60986600
 H                 -5.33591900    3.79081800   -0.42724600
 H                 -4.53560300    1.49696900   -0.05647800
 C                 -1.79039200    0.10805900    3.24190700
 C                 -2.50244000   -0.62474300    4.18888200
 C                 -2.06938000   -0.69998100    5.50590200
 C                 -0.90261300   -0.05818800    5.89396800
 C                 -0.17109900    0.66725800    4.96192900
 C                 -0.62005800    0.75309000    3.65455400
 H                 -3.39696500   -1.16302500    3.89963700
 H                 -2.63713500   -1.27801600    6.22597300
 H                 -0.55874700   -0.12453300    6.91976100
 H                  0.74198700    1.17031300    5.26042200
 H                 -0.05019200    1.34937100    2.94898100
 N                 -0.95213200   -0.18043800    0.52874300
 N                  1.69867600    0.26268200    0.93933500
 H                 -0.02975500    0.06536800    0.88311600
 H                  1.74237000    0.62546200    1.89043800
134
3-spacer 3a*NH3
 P                  2.23342000    1.25195900    0.48530200
 Si                 0.48651900   -1.52785400    1.41841800
 Si                -2.97363100    0.97891500    0.20758800
 P                  0.15416200   -0.74804800   -0.82445700
 C                 -0.12620900    0.75199100   -1.82044700
 C                  0.65714500    1.95819200   -1.77564000
 C                  1.67654600    2.35131100   -0.85991800
 C                  2.26414100    3.60217000   -0.99574900
 C                  1.92744300    4.51860900   -2.00015500
 C                  0.97101000    4.15518400   -2.91366600
 C                  0.36012000    2.89512100   -2.79459300
 C                 -0.56731300    2.68592100   -3.83426200
 C                 -1.27889500    1.51997800   -3.86110700
 C                 -1.05992100    0.58731000   -2.83818100
 C                  0.39839200    4.88486300   -4.09592000
 C                 -0.56135800    3.86691100   -4.75871900
 H                  3.03077000    3.88510700   -0.28397800
 H                  2.42703100    5.47924700   -2.04446400
 H                 -2.01037000    1.30516300   -4.62895200
 H                 -1.63810300   -0.32540100   -2.86895700
 H                  1.18348100    5.22001600   -4.77663900
 H                 -0.13408100    5.78186200   -3.76812200
 H                 -0.20511500    3.56607300   -5.74766700
 H                 -1.56695800    4.26692500   -4.89813900
 C                  1.73662800   -1.36042200   -1.39865800
 C                  2.49745200   -2.06375600   -0.43703900
 C                  2.14363000   -2.20954900    0.92431800
 C                  3.00738800   -2.91777600    1.74606200
 C                  4.21919300   -3.48061100    1.28330200
 C                  4.57088400   -3.32555200   -0.03613300
 C                  3.70048300   -2.61710500   -0.87585100
 C                  4.17503200   -2.50008000   -2.18991400
 C                  3.42619400   -1.79400100   -3.10416000
 C                  2.20694700   -1.22028300   -2.69245400
 C                  5.76800000   -3.75115500   -0.84454900
 C                  5.49932800   -3.20914100   -2.27951300
 H                  2.75396400   -3.05786100    2.79184000
 H                  4.85307800   -4.01535100    1.98117700
 H                  3.75818400   -1.65677200   -4.12626200
 H                  1.62170200   -0.65928700   -3.41289100
 H                  6.68624400   -3.33464500   -0.42432400
 H                  5.88450600   -4.83743000   -0.83763900
 H                  6.28389800   -2.52285800   -2.60535500
 H                  5.46208700   -4.01580900   -3.01585000
 C                 -1.12337400   -1.91022400   -1.35654300
 C                 -2.46404300   -1.87263900   -0.85460700
 C                 -3.15672800   -0.85403400   -0.10614200
 C                 -4.47027000   -1.13571700    0.29088200
 C                 -5.16294900   -2.32361800    0.02694300
 C                 -4.52513400   -3.28433600   -0.70406100
 C                 -3.21019900   -3.04089100   -1.14332500
 C                 -2.74419400   -4.12888600   -1.91001700
 C                 -1.48742200   -4.08096100   -2.44503000
 C                 -0.69126600   -2.97255500   -2.13597400
 C                 -4.98273900   -4.63600000   -1.16320000
 C                 -3.79762300   -5.19484000   -1.98326900
 H                 -5.02731400   -0.38120400    0.83276300
 H                 -6.17592100   -2.44660500    0.39049100
 H                 -1.08645400   -4.88262400   -3.05331300
 H                  0.32864600   -2.96681800   -2.49691300
 H                 -5.89696700   -4.56020300   -1.75639100
 H                 -5.21937200   -5.26934100   -0.30482800
 H                 -4.07655800   -5.39661700   -3.02023500
 H                 -3.42335900   -6.13514300   -1.57177200
 C                  3.89500700    0.73302900   -0.04147000
 C                  4.37341500    0.93663600   -1.33133800
 C                  5.63650100    0.48339000   -1.68805900
 C                  6.43356000   -0.17027800   -0.76077500
 C                  5.95870100   -0.38268400    0.52810700
 C                  4.69660800    0.05893200    0.88328400
 H                  3.76018000    1.44757100   -2.06305700
 H                  5.99588900    0.64282600   -2.69814200
 H                  7.42154800   -0.51786000   -1.03999700
 H                  6.57071500   -0.90037100    1.25722100
 H                  4.33840000   -0.11260200    1.89056900
 C                  2.59634700    2.46473000    1.80618100
 C                  1.52938700    2.95548100    2.55583700
 C                  1.72823900    3.90061800    3.54680800
 C                  3.01048500    4.35991500    3.81840900
 C                  4.08348600    3.87058100    3.08690900
 C                  3.87961400    2.93343700    2.08288200
 H                  0.53073400    2.57472500    2.39281400
 H                  0.88444600    4.26189700    4.12278400
 H                  3.17264700    5.09145800    4.60146100
 H                  5.08777300    4.22335600    3.29228400
 H                  4.72512100    2.57016500    1.51314500
 C                  0.50271500   -0.40016400    2.89754500
 C                  1.73171000   -0.20610100    3.54042100
 C                  1.81662200    0.50113800    4.72706100
 C                  0.67641600    1.06063800    5.28806700
 C                 -0.55026100    0.89434600    4.66274700
 C                 -0.63469100    0.15476000    3.49223000
 H                  2.63340800   -0.61968300    3.10750400
 H                  2.77984000    0.63336900    5.20495800
 H                  0.74619900    1.63058700    6.20679200
 H                 -1.44949500    1.32531600    5.08725500
 H                 -1.61709500    0.01484100    3.06301300
 C                 -0.74511200   -2.91314000    1.58119000
 C                 -0.48130600   -4.10795600    0.90326200
 C                 -1.38516700   -5.15807400    0.93175700
 C                 -2.57279500   -5.03292300    1.63958800
 C                 -2.84514500   -3.86029100    2.33106200
 C                 -1.93566300   -2.81480400    2.30620700
 H                  0.43901100   -4.21803900    0.34118000
 H                 -1.16395600   -6.07331500    0.39527000
 H                 -3.28363100   -5.85113100    1.65646700
 H                 -3.76677300   -3.75945900    2.89188000
 H                 -2.15973500   -1.92107600    2.87194200
 C                 -3.35913600    2.02964700   -1.26173400
 C                 -2.88983100    3.33860000   -1.40408400
 C                 -3.27734500    4.11515400   -2.48481100
 C                 -4.13720900    3.59415100   -3.44166400
 C                 -4.60843800    2.29413600   -3.31662100
 C                 -4.22322200    1.51859500   -2.23429400
 H                 -2.21875600    3.78154200   -0.67616500
 H                 -2.90676400    5.12909600   -2.57803300
 H                 -4.43829100    4.20110400   -4.28763000
 H                 -5.27527000    1.88288600   -4.06541900
 H                 -4.59035100    0.50126000   -2.15049900
 C                 -3.90673400    1.51576400    1.73271500
 C                 -4.03607000    0.71195500    2.86995600
 C                 -4.59911800    1.20761900    4.03450600
 C                 -5.05438400    2.51989400    4.07986800
 C                 -4.95246300    3.32685800    2.95583100
 C                 -4.38234600    2.82876000    1.79161400
 H                 -3.71889800   -0.32452700    2.84126900
 H                 -4.68927100    0.56807600    4.90476100
 H                 -5.49852900    2.90839200    4.98897000
 H                 -5.32282000    4.34507900    2.98124100
 H                 -4.32119500    3.46917400    0.91820800
 N                 -1.30416700    1.67553000    0.75773900
 H                 -0.75303500    1.05423600    1.35865900
 H                 -0.70439600    1.96164000   -0.02222700
 H                 -1.49783600    2.50212600    1.32558500
138
3-spacer 3a*2NH3
 P                  1.50365000    2.09005500    0.98653400
 Si                 1.96174200   -2.41881900    1.01606300
 Si                -3.21508400   -0.28297100    0.62820400
 P                  0.04578300   -0.05454200   -0.86530600
 C                 -0.79261500    1.48797100   -1.41747800
 C                 -0.63888700    2.76759700   -0.78508200
 C                  0.20494200    3.16238600    0.29957700
 C                  0.13563900    4.46062400    0.78614300
 C                 -0.68927700    5.45473200    0.24244100
 C                 -1.44960400    5.13095200   -0.84868500
 C                 -1.41766700    3.81266000   -1.33878900
 C                 -2.25634900    3.67817500   -2.46151900
 C                 -2.34649600    2.45941800   -3.07149700
 C                 -1.61548200    1.39123200   -2.52997700
 C                 -2.37752000    5.96378400   -1.68676300
 C                 -2.90666300    4.99555200   -2.77264700
 H                  0.77378100    4.73142800    1.61916900
 H                 -0.69111500    6.45018300    0.67109600
 H                 -2.96618800    2.29552600   -3.94543500
 H                 -1.70043300    0.43591200   -3.02746200
 H                 -1.85011100    6.81631700   -2.12165100
 H                 -3.18707000    6.37523800   -1.07995500
 H                 -2.64352000    5.33056900   -3.77906400
 H                 -3.99520100    4.91033400   -2.74765000
 C                  1.72204500    0.13504700   -1.58148700
 C                  2.79562000   -0.79337900   -1.38066700
 C                  2.88765800   -1.94117600   -0.51706500
 C                  3.98120500   -2.79538000   -0.67341700
 C                  5.04623800   -2.58258900   -1.55996600
 C                  5.04250600   -1.42570300   -2.28763300
 C                  3.92950300   -0.56699600   -2.20033900
 C                  4.09508200    0.53638900   -3.06022400
 C                  3.08044700    1.44249300   -3.17160800
 C                  1.90371700    1.19920100   -2.45277300
 C                  6.05224200   -0.86259400   -3.24594100
 C                  5.43815200    0.47343300   -3.72627700
 H                  4.04687200   -3.67406400   -0.04296100
 H                  5.85546600   -3.30097300   -1.61607800
 H                  3.14986800    2.31367000   -3.81140000
 H                  1.08327800    1.88632600   -2.60415000
 H                  7.01801100   -0.71995700   -2.75527600
 H                  6.22375700   -1.55305800   -4.07559100
 H                  6.04856400    1.32949100   -3.42712000
 H                  5.34653300    0.51888700   -4.81359900
 C                 -0.73606700   -1.31089900   -1.94780800
 C                 -2.10203200   -1.74381600   -1.82146100
 C                 -3.14262500   -1.32668700   -0.91266500
 C                 -4.43401300   -1.81160100   -1.12827200
 C                 -4.80129600   -2.71946400   -2.13126600
 C                 -3.81292000   -3.19689700   -2.94235100
 C                 -2.50097600   -2.70485400   -2.78580700
 C                 -1.64884400   -3.29118900   -3.74464000
 C                 -0.35103900   -2.87447100   -3.81656300
 C                  0.06383100   -1.86749800   -2.93298700
 C                 -3.86311800   -4.19447700   -4.06341000
 C                 -2.40293400   -4.30266600   -4.55978100
 H                 -5.22738200   -1.49089700   -0.46218800
 H                 -5.83322200   -3.03683900   -2.22354500
 H                  0.34526500   -3.27316100   -4.54522900
 H                  1.07750300   -1.50862300   -3.03812400
 H                 -4.53425100   -3.84838000   -4.85371400
 H                 -4.25679700   -5.15355200   -3.71926700
 H                 -2.31313800   -4.09970100   -5.62899300
 H                 -1.99626400   -5.30438800   -4.39651900
 C                  3.02981200    2.62004900    0.14595600
 C                  3.12458700    3.78909700   -0.60346200
 C                  4.31913100    4.12432600   -1.22540000
 C                  5.42699300    3.29707300   -1.10536200
 C                  5.33692800    2.12513300   -0.36539700
 C                  4.14409100    1.78722600    0.25289500
 H                  2.26185800    4.43494700   -0.71115600
 H                  4.38193200    5.03476600   -1.81050800
 H                  6.35727100    3.55941200   -1.59581600
 H                  6.19232500    1.46462400   -0.28178400
 H                  4.08141000    0.86068800    0.81313400
 C                  1.71419900    2.72874600    2.68154800
 C                  0.72088200    2.42394000    3.61441800
 C                  0.82663600    2.85445000    4.92618600
 C                  1.94059500    3.58386100    5.32802000
 C                  2.93855400    3.88017200    4.41069600
 C                  2.82765700    3.45775300    3.09154300
 H                 -0.15002100    1.85553200    3.30527000
 H                  0.04284400    2.62068700    5.63756600
 H                  2.02817400    3.91903000    6.35492100
 H                  3.80727400    4.45078700    4.71886500
 H                  3.60540200    3.70344400    2.37868000
 C                  3.05383000   -3.40802500    2.15645100
 C                  4.27548400   -2.87838600    2.58984400
 C                  5.08891100   -3.58506100    3.46011600
 C                  4.69791200   -4.84361700    3.90391500
 C                  3.49613000   -5.38826000    3.47525400
 C                  2.67836500   -4.67328700    2.60947500
 H                  4.61594300   -1.91200200    2.22505800
 H                  6.03113000   -3.16079700    3.78720000
 H                  5.33533300   -5.40038700    4.58117000
 H                  3.19356600   -6.37211800    3.81494700
 H                  1.74154800   -5.10990800    2.28229200
 C                  0.30468500   -3.23608500    0.93820200
 C                 -0.11692300   -3.85890300   -0.23511900
 C                 -1.28718700   -4.60665300   -0.26093400
 C                 -2.05008600   -4.74262100    0.88734700
 C                 -1.62887900   -4.15543700    2.07689100
 C                 -0.45404500   -3.41995500    2.10323500
 H                  0.47041100   -3.76200900   -1.13919900
 H                 -1.60205100   -5.08018700   -1.18230500
 H                 -2.96664700   -5.32069700    0.86470700
 H                 -2.20842600   -4.28228300    2.98357900
 H                 -0.11841700   -3.01377200    3.05389300
 C                 -3.42082400    1.54862200    0.52384400
 C                 -2.94562000    2.41230100    1.51503700
 C                 -3.36267000    3.73105100    1.57041100
 C                 -4.28519600    4.20273400    0.64540900
 C                 -4.76143300    3.36213800   -0.34964300
 C                 -4.32415700    2.04697400   -0.41624600
 H                 -2.25204600    2.06442900    2.27214800
 H                 -2.97462400    4.38880800    2.33836400
 H                 -4.62985400    5.22864500    0.70002800
 H                 -5.47658900    3.72947700   -1.07599600
 H                 -4.70177800    1.39962800   -1.20067200
 C                 -4.49435400   -0.93699600    1.81680400
 C                 -4.64006300   -2.31061200    2.03723700
 C                 -5.52297600   -2.79003300    2.99104200
 C                 -6.28530200   -1.89932100    3.73844500
 C                 -6.16014800   -0.53349700    3.52663900
 C                 -5.26894700   -0.05565400    2.57423400
 H                 -4.06871700   -3.01395900    1.44327700
 H                 -5.62330200   -3.85809600    3.14768500
 H                 -6.98167100   -2.27198700    4.48105900
 H                 -6.76036900    0.16274800    4.10116100
 H                 -5.18163000    1.01356000    2.41704000
 N                  1.79257600   -0.87667200    2.04849000
 N                 -1.68973000   -0.57899100    1.63631300
 H                  1.11479400   -0.98479900    2.80160700
 H                 -1.62173100   -1.57293100    1.87934200
 H                  2.67876000   -0.69613100    2.52305100
 H                  1.55274800    0.01189500    1.52234300
 H                 -0.84420400   -0.34670800    1.05239500
 H                 -1.69332200   -0.04793100    2.50449200
128
3-spacer-BP neutral
 P                  0.75819600   -0.43632700    1.06928300
 C                  2.18435600    0.73313000    0.93781400
 C                  2.00494000    2.09805400    0.52324100
 C                  0.81552000    2.78186800    0.12008100
 C                  0.87961100    4.13238000   -0.18377500
 C                  2.05697800    4.89205800   -0.15265800
 C                  3.21849600    4.25742600    0.19762900
 C                  3.17767500    2.89392600    0.53542900
 C                  4.46166200    2.42714300    0.87690300
 C                  4.60232700    1.12500800    1.25532300
 C                  3.45302600    0.31559900    1.29333500
 C                  4.63024400    4.76635600    0.29266100
 C                  5.46297000    3.54003300    0.74264800
 H                 -0.03469100    4.63588700   -0.47212600
 H                  2.03178400    5.94388600   -0.41574700
 H                  5.56149900    0.70394400    1.53586900
 H                  3.58765300   -0.69279400    1.65116900
 H                  4.96811900    5.15268900   -0.67239400
 H                  4.70470800    5.59321100    1.00378800
 H                  6.23024200    3.28319800    0.00817900
 H                  5.98156900    3.72400600    1.68704200
 C                 -0.05885900    0.35765100    2.51686900
 C                 -1.41425800    0.41077900    2.71534400
 C                 -2.80433800    0.16227600    2.16465700
 C                 -3.57376400   -0.33101300    1.13695600
 C                 -4.96506400   -0.08198200    1.29440700
 C                 -5.50150300    0.58033300    2.38245900
 C                 -4.69378300    1.05682300    3.43457900
 C                 -3.35621900    0.82717100    3.29313600
 C                 -1.98772700    1.05516300    3.84919300
 C                 -1.24101400    1.63104300    4.83262700
 C                  0.15873100    1.56023000    4.65274700
 C                  0.71789400    0.96035500    3.54518400
 H                 -5.64348000   -0.41626900    0.51761700
 H                 -6.57341400    0.74075000    2.42225500
 H                 -5.12159900    1.58608300    4.27745800
 H                 -1.67238700    2.13898900    5.68679200
 H                  0.81305600    2.00097200    5.39695300
 H                  1.79675900    0.94693600    3.44645300
 C                  1.52442000   -1.85866000    1.95635600
 C                  2.53597200   -2.64546200    1.45060800
 C                  3.57579900   -2.85321200    0.35907200
 C                  4.04505500   -2.50545500   -0.88847600
 C                  5.22473800   -3.21110900   -1.27080100
 C                  5.83309200   -4.16917500   -0.48412200
 C                  5.29629500   -4.54958900    0.76389200
 C                  4.16948500   -3.88015400    1.14388400
 C                  3.12039300   -3.70689800    2.19494300
 C                  2.65961000   -4.10402900    3.41572300
 C                  1.56270900   -3.36622100    3.90875100
 C                  1.03677100   -2.29145400    3.22124200
 H                  5.65647200   -2.99870800   -2.24309500
 H                  6.73011000   -4.65749800   -0.84841900
 H                  5.75737400   -5.32669300    1.36191500
 H                  3.10047700   -4.91146100    3.98763700
 H                  1.13441500   -3.62767200    4.87014200
 H                  0.22353700   -1.74402600    3.68012900
 P                 -0.80443400    1.93865500   -0.09253200
 C                 -1.93422800    3.01623500    0.84271300
 C                 -3.29194000    3.02617500    0.50789500
 C                 -4.20449300    3.71985200    1.28254500
 C                 -3.78140000    4.39959100    2.41980100
 C                 -2.43997000    4.37652000    2.77210800
 C                 -1.52104900    3.69040700    1.98961000
 H                 -3.63557400    2.47666400   -0.36128800
 H                 -5.25341800    3.71569700    1.00871600
 H                 -4.49792000    4.93450500    3.03308600
 H                 -2.10321100    4.88897600    3.66667300
 H                 -0.47758000    3.66624800    2.28017200
 C                 -1.21940500    2.35885600   -1.82967900
 C                 -1.02267800    1.35623500   -2.77632400
 C                 -1.24191600    1.59398200   -4.12599000
 C                 -1.69707900    2.83559600   -4.54451300
 C                 -1.93818000    3.83235100   -3.60490200
 C                 -1.70065300    3.59685100   -2.25946700
 H                 -0.70629400    0.37308000   -2.44795200
 H                 -1.07000400    0.80423300   -4.84833600
 H                 -1.87665400    3.02494900   -5.59680800
 H                 -2.31194300    4.79931600   -3.92354800
 H                 -1.90673900    4.37863800   -1.53817900
 Si                -2.96282000   -1.36081300   -0.30621400
 C                 -4.23885100   -1.35834000   -1.67157100
 C                 -5.45979600   -2.03213400   -1.55947700
 C                 -6.39351700   -1.99965200   -2.58599300
 C                 -6.12363500   -1.28776300   -3.74854900
 C                 -4.91917300   -0.60869100   -3.87689900
 C                 -3.98908400   -0.64713200   -2.84717900
 H                 -5.68949600   -2.59310100   -0.65899300
 H                 -7.33330900   -2.53049300   -2.47994200
 H                 -6.85202900   -1.26261900   -4.55161900
 H                 -4.70258800   -0.04843000   -4.78006300
 H                 -3.05422300   -0.11197900   -2.95991200
 C                 -2.65872000   -3.09854200    0.32386400
 C                 -3.21194800   -4.23893700   -0.25937400
 C                 -2.84673000   -5.50916100    0.16864800
 C                 -1.90814800   -5.65907400    1.18162200
 C                 -1.35466100   -4.53394800    1.78143000
 C                 -1.74060400   -3.27051200    1.36213800
 H                 -3.91598600   -4.14092400   -1.07809500
 H                 -3.28248000   -6.38412700   -0.30153700
 H                 -1.60728600   -6.65039700    1.50230300
 H                 -0.61548900   -4.63707600    2.56777100
 H                 -1.29910600   -2.40305100    1.83994500
 Si                 3.21374800   -1.49944200   -2.23618500
 C                  3.39622300    0.36199000   -2.25024900
 C                  2.29753400    1.18026300   -2.50354000
 C                  2.44505900    2.53116700   -2.77736900
 C                  3.71160200    3.09526300   -2.78424900
 C                  4.82036100    2.30460400   -2.50380500
 C                  4.66401400    0.95144700   -2.24140900
 H                  1.30482100    0.75605700   -2.48738200
 H                  1.56724600    3.13825300   -2.96543600
 H                  3.83670000    4.15128000   -2.99497200
 H                  5.81136300    2.74520600   -2.49596300
 H                  5.54338400    0.34653600   -2.04086400
 C                  1.44315800   -2.07218600   -2.44275100
 C                  0.90609500   -3.07603500   -1.63421100
 C                 -0.35905900   -3.59124300   -1.86917500
 C                 -1.12671900   -3.09844300   -2.91385700
 C                 -0.61053000   -2.10642400   -3.73721900
 C                  0.66455300   -1.60789800   -3.50949800
 H                  1.48321500   -3.47665000   -0.81046200
 H                 -0.74839100   -4.37003400   -1.22635000
 H                 -2.12544200   -3.48314000   -3.08598100
 H                 -1.20364400   -1.72511900   -4.56103900
 H                  1.05895000   -0.84860900   -4.17754800
 H                  3.94924700   -1.94171800   -3.45826900
 H                 -1.69776400   -0.80890800   -0.82535300
127
3-spacer-BP mono-cation
 P                 -0.38889200   -1.86937200   -0.26829300
 C                  0.73869100   -2.05063000    1.12449000
 C                  0.72530200   -1.04836900    2.12848900
 C                  0.01642700    0.19062200    2.16858300
 C                  0.13025900    0.97734800    3.30331900
 C                  0.87876500    0.63028600    4.43272800
 C                  1.58910900   -0.53257700    4.40733000
 C                  1.52373300   -1.32914900    3.25695000
 C                  2.34818000   -2.45863800    3.37984600
 C                  2.39562800   -3.36293800    2.35835400
 C                  1.56936200   -3.14584200    1.24910800
 C                  2.48358700   -1.17828000    5.42041900
 C                  3.05493300   -2.42267000    4.70257800
 H                 -0.40148600    1.91477800    3.34688300
 H                  0.89271800    1.29920000    5.28285400
 H                  3.02919300   -4.23949500    2.39709900
 H                  1.57438500   -3.87702400    0.45121900
 H                  3.26642800   -0.49523700    5.74941900
 H                  1.91100300   -1.45520100    6.30801400
 H                  4.13180000   -2.33243900    4.55253200
 H                  2.88755600   -3.33967000    5.26865200
 C                 -1.83606300   -2.86649000    0.17325100
 C                 -3.03691200   -2.35635700   -0.20829800
 C                 -3.71169300   -1.17657200   -0.80792900
 C                 -3.53076800    0.09532600   -1.27135300
 C                 -4.73514200    0.73686100   -1.65296600
 C                 -5.96629500    0.13178900   -1.51042400
 C                 -6.12393900   -1.16055200   -0.96685900
 C                 -4.96915800   -1.79830700   -0.62924800
 C                 -4.28198000   -2.98723800    0.00670000
 C                 -4.35380900   -4.17311200    0.66992200
 C                 -3.11760600   -4.71617000    1.09299000
 C                 -1.90732400   -4.10195100    0.85350000
 H                 -4.69629200    1.73516000   -2.06810200
 H                 -6.84880700    0.67809800   -1.81794700
 H                 -7.10815600   -1.58714100   -0.82831100
 H                 -5.28175700   -4.68368800    0.88924900
 H                 -3.12361200   -5.65750500    1.62777700
 H                 -0.99627600   -4.57132700    1.20162800
 C                  0.40442800   -2.87038100   -1.54984500
 C                  1.66056200   -2.59860900   -2.01862700
 C                  2.88576100   -1.72068500   -1.95323300
 C                  3.47171100   -0.59452500   -1.44405100
 C                  4.78049500   -0.34924200   -1.94284900
 C                  5.39213200   -1.14893700   -2.88003000
 C                  4.74850800   -2.27815800   -3.42581600
 C                  3.50513900   -2.53417500   -2.93858400
 C                  2.28027200   -3.39023700   -3.01502200
 C                  1.65609100   -4.44077500   -3.61531400
 C                  0.35035200   -4.70573800   -3.16409800
 C                 -0.24680100   -3.95898000   -2.17375300
 H                  5.31882000    0.51924200   -1.58163200
 H                  6.38886800   -0.89441600   -3.21714200
 H                  5.22716800   -2.88292600   -4.18448700
 H                  2.11475900   -5.04282600   -4.38793500
 H                 -0.20455500   -5.52579600   -3.60162000
 H                 -1.24948800   -4.21616000   -1.86116900
 P                 -1.30828800    0.83111400    1.04839800
 C                 -2.78930300    0.15861900    1.84765700
 C                 -4.03663600    0.73731500    1.63834600
 C                 -5.16404800    0.18518400    2.20872800
 C                 -5.05984900   -0.95991300    2.98083100
 C                 -3.82186200   -1.53561100    3.19926200
 C                 -2.68822900   -0.97608800    2.64213800
 H                 -4.13826400    1.61532100    1.01954300
 H                 -6.12834200    0.64234500    2.03369100
 H                 -5.94763700   -1.40354600    3.41215300
 H                 -3.73299900   -2.43109700    3.79915100
 H                 -1.72728500   -1.43547600    2.81965800
 C                 -1.27799300    2.60961300    1.40885900
 C                 -0.28697600    3.34832200    0.77352800
 C                 -0.20131800    4.70843900    0.97466300
 C                 -1.10864900    5.34240400    1.80836200
 C                 -2.08828700    4.60833300    2.45103900
 C                 -2.17370600    3.24080500    2.25728500
 H                  0.40932400    2.86549100    0.10060500
 H                  0.56319200    5.27594000    0.46289700
 H                 -1.05212400    6.41327200    1.95357700
 H                 -2.79276500    5.09910300    3.10967600
 H                 -2.93229500    2.67151800    2.77515700
 Si                -1.84388900    0.88204900   -1.34323300
 C                 -1.94715400    2.71132000   -1.66822900
 C                 -2.91157200    3.50343900   -1.04496800
 C                 -2.92719700    4.87286700   -1.20906800
 C                 -1.96729000    5.48496300   -1.99835300
 C                 -1.01039900    4.71747200   -2.63609100
 C                 -1.00585100    3.34372400   -2.47800800
 H                 -3.65626000    3.05400300   -0.40250400
 H                 -3.67978500    5.46656300   -0.70720000
 H                 -1.96693000    6.56125400   -2.11413600
 H                 -0.25763400    5.18690000   -3.25582900
 H                 -0.24977900    2.76602900   -2.98988700
 C                 -0.86861500    0.03862700   -2.67784000
 C                 -1.51719000   -0.94944700   -3.42019300
 C                 -0.89821600   -1.54668300   -4.50186700
 C                  0.37743400   -1.16281400   -4.87116100
 C                  1.02911200   -0.17707400   -4.15143500
 C                  0.41346600    0.41244300   -3.06529500
 H                 -2.51538400   -1.26412600   -3.14765100
 H                 -1.41425100   -2.32228700   -5.05207200
 H                  0.86726900   -1.63445300   -5.71255000
 H                  2.03132700    0.11904000   -4.43077800
 H                  0.94165300    1.17639200   -2.51560300
 Si                 2.72743900    0.64709800   -0.27140300
 C                  3.55022900    0.50175900    1.39227000
 C                  3.28449100    1.38321800    2.43704000
 C                  3.97995200    1.30521800    3.62841900
 C                  4.94641400    0.33041600    3.80435500
 C                  5.20127000   -0.57526500    2.78974800
 C                  4.51019900   -0.48706700    1.59515900
 H                  2.50594600    2.12860000    2.34023900
 H                  3.75529700    1.99816500    4.42912400
 H                  5.49263100    0.26949900    4.73723300
 H                  5.94340400   -1.35152500    2.92748100
 H                  4.72087700   -1.19909400    0.80723800
 C                  2.97672900    2.35661300   -1.01420200
 C                  3.11842000    2.50762000   -2.39290100
 C                  3.19242300    3.75781600   -2.97944500
 C                  3.14128500    4.89449200   -2.19246400
 C                  3.03428800    4.76877600   -0.81866200
 C                  2.95347500    3.51491000   -0.23974700
 H                  3.18401400    1.63145900   -3.02397600
 H                  3.29434400    3.84280800   -4.05391800
 H                  3.19684200    5.87540000   -2.64687800
 H                  3.01724900    5.65225500   -0.19297300
 H                  2.87671400    3.44882300    0.83696700
 H                  1.26264600    0.41733100   -0.17019900
126
3-spacer-BP active
 P                  1.06492300   -1.33874200   -1.06852100
 C                  1.73574400   -2.10774600    0.43122800
 C                  1.01109800   -2.02372600    1.65974700
 C                 -0.22924700   -1.35457100    1.97081300
 C                 -0.70235500   -1.42805800    3.28536500
 C                 -0.07636300   -2.13592500    4.32624500
 C                  1.09190300   -2.79934200    4.05107200
 C                  1.61564800   -2.72292200    2.74362600
 C                  2.84167900   -3.42350600    2.66497200
 C                  3.52084400   -3.45711100    1.47162600
 C                  2.94499800   -2.79570100    0.37167400
 C                  1.99279600   -3.62823300    4.92435800
 C                  3.18553800   -4.01018700    4.00930100
 H                 -1.62508000   -0.93225200    3.54804900
 H                 -0.52867100   -2.13641300    5.31374300
 H                  4.47255400   -3.96965400    1.36261800
 H                  3.47745200   -2.82364200   -0.57418800
 H                  2.30936200   -3.06575700    5.80998300
 H                  1.46143000   -4.51360800    5.29312600
 H                  4.13013500   -3.59452100    4.37994600
 H                  3.32710400   -5.09473600    3.94507600
 C                  0.14580700   -2.71297400   -1.83839300
 C                 -1.03012900   -2.43872000   -2.48563500
 C                 -2.09303300   -1.41790400   -2.72874500
 C                 -2.59517600   -0.19941900   -2.33509300
 C                 -3.85733400    0.12328500   -2.92423100
 C                 -4.54101800   -0.76161800   -3.74762400
 C                 -4.05071500   -2.06219600   -4.03998400
 C                 -2.81727200   -2.35692700   -3.51982500
 C                 -1.76769700   -3.40422200   -3.22645700
 C                 -1.37237100   -4.71557600   -3.28255900
 C                 -0.18121700   -5.03125900   -2.57304100
 C                  0.55241700   -4.07613500   -1.88223900
 H                 -4.31055900    1.08827700   -2.71664400
 H                 -5.50020500   -0.45648300   -4.15731800
 H                 -4.64141600   -2.76425900   -4.62067400
 H                 -1.92797000   -5.48810300   -3.80552500
 H                  0.17010100   -6.05966200   -2.57248400
 H                  1.45649700   -4.37832400   -1.36050100
 C                  2.54657100   -1.21852200   -2.14537400
 C                  3.45155900   -0.17943600   -2.02464900
 C                  3.79040000    1.14263700   -1.37075400
 C                  3.40647300    2.14575800   -0.49479800
 C                  4.17343800    3.35765600   -0.58613000
 C                  5.22805100    3.50089300   -1.47122000
 C                  5.60455300    2.46658900   -2.36463700
 C                  4.87088500    1.31176300   -2.28526900
 C                  4.54931800   -0.01243800   -2.91812400
 C                  4.81275800   -0.88151100   -3.94388300
 C                  3.90749100   -1.96373300   -4.06425800
 C                  2.81869100   -2.11637700   -3.21659400
 H                  3.93165600    4.19148200    0.06776800
 H                  5.77316300    4.44016200   -1.48719300
 H                  6.41041100    2.61034900   -3.07773400
 H                  5.63319400   -0.75183200   -4.64264500
 H                  4.05487100   -2.69226100   -4.85674800
 H                  2.15024300   -2.95310600   -3.38554200
 P                 -1.54110800   -0.66706000    0.82943600
 C                 -2.43422100   -2.17631200    0.32564300
 C                 -3.71136800   -2.07587400   -0.24246400
 C                 -4.40237900   -3.21896300   -0.62797100
 C                 -3.82090100   -4.47526900   -0.45921300
 C                 -2.55602200   -4.58342300    0.11669800
 C                 -1.86496200   -3.44196300    0.51149900
 H                 -4.17779100   -1.10978800   -0.38713300
 H                 -5.38894800   -3.12147900   -1.07058500
 H                 -4.35272200   -5.36768500   -0.77696400
 H                 -2.09525600   -5.55726000    0.25122500
 H                 -0.88167300   -3.54699000    0.95369100
 C                 -2.65033500    0.17036900    2.01234100
 C                 -2.22206400    1.40125600    2.51881000
 C                 -2.98630900    2.07728200    3.46001600
 C                 -4.19066400    1.52587900    3.90283200
 C                 -4.61494700    0.29375200    3.40913600
 C                 -3.84522500   -0.39069800    2.46882100
 H                 -1.29575200    1.84167800    2.16392000
 H                 -2.64976100    3.04035400    3.83199300
 H                 -4.79666100    2.05917900    4.62981700
 H                 -5.54716300   -0.14279000    3.75613500
 H                 -4.17254700   -1.36045700    2.11058900
 Si                -1.78497600    0.92759900   -1.08372100
 C                 -3.03238800    2.09855100   -0.32216000
 C                 -4.37324700    1.75052400   -0.09940200
 C                 -5.25518200    2.63931800    0.50860700
 C                 -4.81230600    3.90060500    0.90686200
 C                 -3.48350200    4.26538600    0.69638100
 C                 -2.60515200    3.36954900    0.09632200
 H                 -4.74751200    0.77447500   -0.39156800
 H                 -6.28654200    2.34315900    0.67816600
 H                 -5.49963800    4.59178600    1.38732200
 H                 -3.12654000    5.24100100    1.01246600
 H                 -1.57208300    3.66660400   -0.04832800
 C                 -0.55840800    2.02050300   -2.01263600
 C                 -1.17898900    3.13114500   -2.62557000
 C                 -0.47607500    3.96283200   -3.49325700
 C                  0.86438800    3.70814900   -3.78524100
 C                  1.48659800    2.60578800   -3.20808000
 C                  0.77674400    1.77652300   -2.33968000
 H                 -2.22233800    3.35822200   -2.43554100
 H                 -0.98211900    4.81386600   -3.94098100
 H                  1.41389400    4.35981500   -4.45884800
 H                  2.52745400    2.38900200   -3.42881500
 H                  1.26558200    0.90803500   -1.93016100
 Si                 2.12134400    2.08196100    0.81625300
 C                  2.41640400    0.91188200    2.17430500
 C                  1.64600500    0.88267900    3.35791900
 C                  2.13000100    0.24807200    4.49205800
 C                  3.37123700   -0.39285400    4.45800200
 C                  4.11569100   -0.43316800    3.27964100
 C                  3.64842500    0.21628700    2.14426200
 H                  0.66670200    1.34537600    3.39479400
 H                  1.53903300    0.24524100    5.40214000
 H                  3.75187100   -0.87621200    5.35326400
 H                  5.06406600   -0.96027200    3.24790500
 H                  4.24990300    0.20929200    1.24079200
 C                  1.05730300    3.56410900    0.95577100
 C                  0.93916100    4.39645800   -0.18091500
 C                  0.22787500    5.58785900   -0.11325500
 C                 -0.38468400    5.96609600    1.08248800
 C                 -0.28299800    5.15503900    2.21527600
 C                  0.43455600    3.96706000    2.15865000
 H                  1.40205900    4.10817100   -1.11962200
 H                  0.14294500    6.21405700   -0.99592400
 H                 -0.94659100    6.89465800    1.13149300
 H                 -0.75626100    5.45433900    3.14553400
 H                  0.54300600    3.38003800    3.06291400
128
3-spacer-BP N2
 P                  1.24451200   -0.62197300   -1.47754900
 C                  2.32492700   -1.64267400   -0.52935700
 C                  1.80391000   -2.29652900    0.63002600
 C                  0.50278800   -2.25012000    1.23732200
 C                  0.27403700   -3.03029000    2.37238900
 C                  1.23405300   -3.84016900    2.98166200
 C                  2.49619900   -3.85779200    2.45096900
 C                  2.75509200   -3.09769900    1.29778400
 C                  4.10549900   -3.22746500    0.90800200
 C                  4.56129200   -2.56866400   -0.20344200
 C                  3.64763700   -1.78364700   -0.91478100
 C                  3.74445000   -4.55629400    2.89375800
 C                  4.82337900   -4.12030000    1.87560200
 H                 -0.70185800   -3.00530300    2.83714500
 H                  0.97090100   -4.40398100    3.86772700
 H                  5.59118700   -2.63555000   -0.53044300
 H                  3.98605600   -1.25471600   -1.79819100
 H                  4.00201000   -4.26644300    3.91492800
 H                  3.60087400   -5.63935600    2.90324100
 H                  5.64064200   -3.57841900    2.35725100
 H                  5.27377000   -4.97173500    1.36047800
 C                  0.14076600   -1.68833800   -2.38443400
 C                 -1.11671600   -1.41692900   -2.84952800
 C                 -2.35658000   -0.60134700   -2.72084600
 C                 -2.99376900    0.33478100   -1.95644600
 C                 -4.34492300    0.55837200   -2.33380600
 C                 -4.96183500   -0.16877800   -3.33565800
 C                 -4.30009800   -1.19726100   -4.04645700
 C                 -2.98925800   -1.38327700   -3.71767700
 C                 -1.75333600   -2.23573300   -3.82266300
 C                 -1.16520300   -3.35256800   -4.33711200
 C                  0.12610600   -3.64927800   -3.84701600
 C                  0.76001800   -2.85909000   -2.91405600
 H                 -4.92309500    1.31208000   -1.81156800
 H                 -5.99977400    0.04095700   -3.56674400
 H                 -4.82561200   -1.79464300   -4.78086500
 H                 -1.64764800   -3.99929800   -5.05867600
 H                  0.63948200   -4.53123000   -4.21012100
 H                  1.75138900   -3.13719900   -2.57919300
 C                  2.13856100    0.23947600   -2.75196300
 C                  2.82629000    1.35293700   -2.39418600
 C                  3.07887200    2.24787000   -1.27173000
 C                  2.72423300    2.46599400    0.01788000
 C                  3.34147800    3.62518900    0.56645200
 C                  4.17818300    4.42977300   -0.18719600
 C                  4.47970100    4.18484800   -1.55357600
 C                  3.90772600    3.06369300   -2.08013100
 C                  3.62157900    2.13720200   -3.25920300
 C                  3.72915400    1.79648500   -4.57699500
 C                  3.01124600    0.63692100   -4.98021000
 C                  2.24219300   -0.12315300   -4.12222500
 H                  3.14226600    3.90384600    1.59478100
 H                  4.61265600    5.30342800    0.28497100
 H                  5.11439800    4.86370600   -2.10934700
 H                  4.30982100    2.35632700   -5.29937700
 H                  3.06671500    0.33404400   -6.01895400
 H                  1.71885800   -0.99184600   -4.49944200
 P                 -1.05644800   -1.46520300    0.72097100
 C                 -1.93863900   -2.69358300   -0.24943900
 C                 -3.28917100   -2.50339900   -0.54556700
 C                 -3.98844200   -3.47126300   -1.24392200
 C                 -3.34891600   -4.64014200   -1.63463800
 C                 -2.01325200   -4.84690100   -1.31502700
 C                 -1.30628000   -3.88048800   -0.62166900
 H                 -3.79874800   -1.60806000   -0.22313000
 H                 -5.03321400   -3.31118700   -1.47839500
 H                 -3.89615800   -5.39749300   -2.18325000
 H                 -1.51629700   -5.76235800   -1.61136600
 H                 -0.26727800   -4.04968900   -0.37314900
 C                 -2.07790800   -1.20255500    2.16450300
 C                 -1.84422600   -0.07026700    2.93861900
 C                 -2.53708700    0.11937500    4.11836100
 C                 -3.47368800   -0.82140600    4.52679100
 C                 -3.71446300   -1.95065400    3.75534000
 C                 -3.01729800   -2.15043100    2.57555900
 H                 -1.15093900    0.68189800    2.59489100
 H                 -2.36078700    1.01183500    4.70506000
 H                 -4.02667600   -0.66828300    5.44586900
 H                 -4.44919400   -2.68063600    4.07215100
 H                 -3.19941100   -3.03925200    1.98649700
 Si                -2.12315000    1.20413700   -0.56599100
 C                 -3.31023800    1.56716600    0.81552700
 C                 -4.47556600    0.81785700    0.99966200
 C                 -5.33341200    1.07667300    2.05716200
 C                 -5.05328200    2.11070600    2.94010800
 C                 -3.91084400    2.87827600    2.76315000
 C                 -3.04627700    2.60207300    1.71739300
 H                 -4.73253100    0.02333600    0.31010300
 H                 -6.22384600    0.47328000    2.18890200
 H                 -5.72474700    2.31528100    3.76614600
 H                 -3.68230100    3.68664400    3.44777000
 H                 -2.15272900    3.19978700    1.60835900
 C                 -1.38400800    2.75644400   -1.27221000
 C                 -2.06085800    3.96120700   -1.05194300
 C                 -1.60375000    5.14855700   -1.60370900
 C                 -0.46013100    5.15711800   -2.38999200
 C                  0.19474800    3.96297200   -2.66180800
 C                 -0.27666400    2.77685400   -2.12292600
 H                 -2.94712900    3.98242100   -0.43034000
 H                 -2.13657100    6.07174700   -1.40734100
 H                 -0.08876300    6.08810600   -2.80246000
 H                  1.07258900    3.95325300   -3.29727400
 H                  0.24125900    1.86575300   -2.37564100
 Si                 1.48925300    1.39996200    0.92401500
 C                  2.43737700    0.32523500    2.11307700
 C                  1.87970100   -0.31445200    3.22479700
 C                  2.67020600   -1.02820300    4.11044200
 C                  4.04012800   -1.12366500    3.90040400
 C                  4.61070600   -0.51204000    2.79466700
 C                  3.81665300    0.20875600    1.91424700
 H                  0.81282600   -0.27896700    3.40740100
 H                  2.21539600   -1.51529700    4.96475400
 H                  4.65939400   -1.67826500    4.59604000
 H                  5.67682000   -0.59118200    2.61633700
 H                  4.28090700    0.68593500    1.05905400
 C                  0.43897200    2.65813400    1.81198300
 C                  0.20156600    3.87717400    1.16453500
 C                 -0.35926000    4.95041400    1.83837900
 C                 -0.68781700    4.83368700    3.18207500
 C                 -0.43051300    3.64564500    3.85211300
 C                  0.14045800    2.57808300    3.17659900
 H                  0.47441900    4.00161100    0.12510300
 H                 -0.53950900    5.87832900    1.30915600
 H                 -1.12964000    5.67127200    3.70934000
 H                 -0.65935900    3.55304400    4.90730400
 H                  0.38053900    1.68704500    3.73987100
 N                  0.54444000    0.39138900   -0.32168600
 N                 -0.81370100    0.05447900    0.00714300
166
3-spacer-Mes active
 P                 -0.35716300   -0.18048800   -1.06261800
 C                  1.00348400   -1.40671100   -1.42225800
 C                  1.16720200   -2.71822700   -0.84000900
 C                  0.36232100   -3.39418000    0.12582800
 C                  0.72972800   -4.66352900    0.57009800
 C                  1.87652900   -5.34681800    0.12185500
 C                  2.64294500   -4.74696600   -0.85158400
 C                  2.26732100   -3.47267300   -1.33150000
 C                  3.10592500   -3.07854600   -2.39708200
 C                  2.86137800   -1.87498600   -3.01003200
 C                  1.83471100   -1.06502900   -2.49574100
 C                  3.88489600   -5.21227100   -1.56870000
 C                  4.11367400   -4.15619300   -2.68169600
 H                  1.68548400   -0.11549800   -2.98941300
 H                  3.44477600   -1.52418100   -3.85583200
 H                  2.11547000   -6.32909500    0.52018300
 H                  0.09463300   -5.15398400    1.30235400
 H                  5.13309100   -3.75884200   -2.68509900
 H                  3.93888300   -4.58115900   -3.67764200
 H                  4.73225800   -5.24206300   -0.87303800
 H                  3.77005800   -6.22460900   -1.96905700
 C                 -1.76317400   -0.92235000   -1.93881000
 C                 -3.07529000   -0.53005300   -1.55860900
 C                 -3.41720000    0.39380000   -0.52999300
 C                 -4.76266700    0.53273400   -0.17331900
 C                 -5.81292100   -0.12747100   -0.85335500
 C                 -5.49636400   -0.97212300   -1.89754000
 C                 -4.13775400   -1.17419200   -2.21749600
 C                 -3.96945400   -2.15104400   -3.21816800
 C                 -2.68741500   -2.52211600   -3.56628300
 C                 -1.59896400   -1.90887700   -2.90786200
 C                 -6.34296900   -1.83956300   -2.79556700
 C                 -5.32548200   -2.62502300   -3.67600600
 H                 -5.02354000    1.19223900    0.65157600
 H                 -6.84010800    0.03535700   -0.53882600
 H                 -2.49607800   -3.28927000   -4.31115900
 H                 -0.59435300   -2.23020800   -3.16718100
 H                 -6.97413000   -2.51411600   -2.20673100
 H                 -7.02077100   -1.22942200   -3.40344300
 H                 -5.42394900   -3.70702800   -3.54043200
 H                 -5.47347800   -2.42368000   -4.74305600
 C                  0.18448200    1.18343300   -2.16619000
 C                  1.16336100    2.12650600   -1.73154100
 C                  1.97189600    2.09741500   -0.54430400
 C                  2.68406300    3.26463600   -0.18879900
 C                  2.79678200    4.39294200   -1.02246200
 C                  2.15162400    4.36489300   -2.24032600
 C                  1.33338200    3.25873100   -2.55861500
 C                  0.68670500    3.44289500   -3.79948500
 C                 -0.17073200    2.46422900   -4.24669500
 C                 -0.42081100    1.35920300   -3.40709700
 C                  2.10824800    5.35970000   -3.36846600
 C                  1.09161700    4.77055200   -4.38529600
 H                  3.21094200    3.29497100    0.76336100
 H                  3.38832300    5.24393100   -0.69861000
 H                 -0.68789400    2.54303800   -5.19866400
 H                 -1.13844500    0.61787900   -3.74324800
 H                  1.81477900    6.35179700   -3.01261300
 H                  3.10488800    5.47107400   -3.81179400
 H                  0.21637000    5.41941800   -4.50111700
 H                  1.52905600    4.65238800   -5.38234600
 P                 -1.16355900   -2.62476000    0.74481700
 Si                -2.22554700    1.53503200    0.28646600
 Si                 2.79133100    0.74224700    0.37738400
 C                 -1.18660000   -3.24605800    2.47910100
 C                 -0.02441400   -3.12147300    3.25579600
 C                 -0.03260500   -3.43754900    4.61147500
 C                 -1.20709100   -3.88658400    5.21927800
 C                 -2.36196600   -4.03292200    4.45187600
 C                 -2.35284100   -3.71583900    3.09284400
 H                  0.90363100   -2.80142400    2.79253300
 H                  0.88081500   -3.33645400    5.19208800
 H                 -1.21695700   -4.13106900    6.27797400
 H                 -3.27799800   -4.39883600    4.90867800
 H                 -3.26287600   -3.84169300    2.51474400
 C                 -2.50744000   -3.59158300   -0.03991700
 C                 -2.29072500   -4.71498500   -0.84524600
 C                 -3.37037600   -5.41772600   -1.37843800
 C                 -4.67772600   -5.01689000   -1.10047100
 C                 -4.90130800   -3.88830400   -0.31228600
 C                 -3.82314100   -3.16631900    0.19333600
 H                 -1.27814200   -5.04269700   -1.06000200
 H                 -3.18833200   -6.28502100   -2.00794100
 H                 -5.51816200   -5.57471400   -1.50497200
 H                 -5.91415800   -3.55598000   -0.10240400
 H                 -4.00904300   -2.26190600    0.76791800
 C                 -2.82293100    1.98088700    2.00851800
 C                 -2.73116500    1.07295000    3.08165400
 C                 -3.09291800    1.46052100    4.37222100
 C                 -3.59882900    2.73344600    4.63096900
 C                 -3.79770700    3.58764200    3.54261300
 C                 -3.43151000    3.24712500    2.23907700
 H                 -2.98935300    0.74514100    5.18593400
 H                 -4.26747700    4.55484600    3.71211200
 C                 -1.56744400    3.06839700   -0.52635800
 C                 -0.67592200    3.87643300    0.22439600
 C                 -0.37598300    5.16164500   -0.21872800
 C                 -0.94075400    5.69027400   -1.38053700
 C                 -1.79939600    4.87714100   -2.12104300
 C                 -2.12697600    3.58031500   -1.72283000
 H                  0.31114100    5.77047700    0.36480100
 H                 -2.24175500    5.26842300   -3.03505400
 C                  3.98511000   -0.44634500   -0.33335900
 C                  4.24983300   -1.61599800    0.41825600
 C                  5.36862400   -2.38594400    0.10694800
 C                  6.23443200   -2.03054400   -0.92895700
 C                  5.92885500   -0.89958400   -1.69427900
 C                  4.81755600   -0.10338500   -1.43040600
 H                  5.56490200   -3.28642300    0.68544300
 H                  6.57717600   -0.63300500   -2.52614200
 C                  3.10901100    1.07989100    2.16870000
 C                  2.10517200    0.93502000    3.14200700
 C                  2.37839700    1.26740200    4.47085700
 C                  3.63319700    1.73076500    4.86043400
 C                  4.63422600    1.83975000    3.88527400
 C                  4.40815400    1.51177700    2.55179000
 H                  1.59293200    1.15086100    5.21493400
 H                  5.62083900    2.19384200    4.17788400
 C                 -2.33484200   -0.34732500    2.84824000
 H                 -1.69169700   -0.46020000    1.97087900
 H                 -1.81739300   -0.78583300    3.70450000
 H                 -3.22686100   -0.95837200    2.66323200
 C                 -3.93929800    3.17057500    6.02697800
 H                 -3.11851500    3.76037500    6.45525000
 H                 -4.83348000    3.80223600    6.04059400
 H                 -4.10834300    2.31305700    6.68529100
 C                 -3.78998800    4.23750400    1.15741100
 H                 -2.94933400    4.88196200    0.88234400
 H                 -4.13727200    3.74878800    0.24260200
 H                 -4.60051400    4.88262800    1.50945500
 C                 -0.08151400    3.43220700    1.53164800
 H                  0.11883700    2.36085300    1.54191200
 H                  0.86717700    3.94017700    1.72102800
 H                 -0.75281500    3.65284300    2.36880200
 C                 -0.66615600    7.10660000   -1.79685100
 H                 -0.69289800    7.22173300   -2.88490100
 H                 -1.42928600    7.77835200   -1.38296600
 H                  0.30420200    7.45273600   -1.42835700
 C                 -3.13984600    2.83377600   -2.54596300
 H                 -2.86224500    1.79333800   -2.71660600
 H                 -4.11986900    2.82541300   -2.05190200
 H                 -3.26475400    3.31249800   -3.52085200
 C                  3.36697400   -2.05755900    1.55280100
 H                  3.78661000   -1.76676900    2.52238800
 H                  2.35968000   -1.63560000    1.48159200
 H                  3.25018200   -3.14587400    1.54473600
 C                  7.46643200   -2.83952500   -1.21382800
 H                  7.74033000   -2.79603400   -2.27240100
 H                  8.31667900   -2.44883100   -0.63996000
 H                  7.33428500   -3.88731100   -0.92763200
 C                  4.57317900    1.10484200   -2.29146700
 H                  3.54557100    1.14468000   -2.66226200
 H                  4.75105900    2.03883200   -1.74508100
 H                  5.24233800    1.09953100   -3.15553400
 C                  0.76412900    0.35396300    2.81910800
 H                  0.59709800    0.22900600    1.73890500
 H                  0.65706600   -0.63882400    3.26656800
 H                 -0.04617100    0.97146200    3.21491400
 C                  3.91915700    2.10506900    6.28668100
 H                  4.79282200    1.56394200    6.66756600
 H                  4.14332700    3.17552300    6.36868700
 H                  3.06790800    1.88599000    6.93733300
 C                  5.54939400    1.62701600    1.57337700
 H                  6.37018900    2.20468900    2.00685600
 H                  5.93862300    0.63960000    1.30131100
 H                  5.26288400    2.12763400    0.64054500
166
3-spacer-Mes dead-end
 P                 -0.61566300    0.11335200   -1.04673500
 C                  0.02457500   -1.57500700   -1.37118200
 C                 -0.41627400   -2.80665700   -0.76656000
 C                 -1.33878100   -3.02729900    0.30337500
 C                 -1.64568000   -4.33034700    0.69145200
 C                 -1.05610900   -5.47549000    0.12268400
 C                 -0.18771800   -5.29647800   -0.93080800
 C                  0.08912000   -3.98597400   -1.37809000
 C                  0.85223300   -4.01481300   -2.56689500
 C                  1.15767600   -2.82805600   -3.18350100
 C                  0.77707000   -1.63307600   -2.54453500
 C                  0.53552200   -6.29213500   -1.80234700
 C                  1.14148100   -5.44132300   -2.95159600
 H                 -2.40918600   -4.47304200    1.45109100
 H                 -1.32877500   -6.46379000    0.48245600
 H                  1.70870800   -2.78203200   -4.11639300
 H                  1.07165400   -0.70498500   -3.01986600
 H                 -0.13969700   -7.07067100   -2.17185100
 H                  1.31954400   -6.80095100   -1.22862700
 H                  0.67637200   -5.67868500   -3.91553300
 H                  2.21583500   -5.61099500   -3.07181100
 C                 -2.25014700    0.02477500   -1.83473700
 C                 -3.31353600    0.62715600   -1.11196500
 C                 -3.16291600    1.29549900    0.13483400
 C                 -4.32407500    1.72800700    0.76728700
 C                 -5.62047700    1.59444800    0.19853100
 C                 -5.75676800    1.00228000   -1.03753900
 C                 -4.59442100    0.51164800   -1.66494100
 C                 -4.86415700   -0.12114000   -2.89189800
 C                 -3.81652100   -0.70652300   -3.57856700
 C                 -2.51779200   -0.65137300   -3.02181000
 C                 -6.94369300    0.70238100   -1.92217000
 C                 -6.34622300   -0.03078200   -3.16420000
 H                 -4.26419300    2.21122200    1.73541100
 H                 -6.47925800    1.96264100    0.75361400
 H                 -3.97059800   -1.23537500   -4.51491600
 H                 -1.70923700   -1.15816700   -3.54312100
 H                 -7.67012700    0.07219400   -1.39828700
 H                 -7.46795200    1.62094000   -2.20901500
 H                 -6.78134800   -1.02728100   -3.29342900
 H                 -6.54001500    0.52203100   -4.09071800
 C                  0.44305400    1.27008600   -2.03163500
 C                  1.58523900    1.98012400   -1.51766500
 C                  2.53629700    1.64541800   -0.47108100
 C                  3.43453400    2.65253800   -0.02672300
 C                  3.56268600    3.91438800   -0.61393400
 C                  2.79756800    4.17171800   -1.73102400
 C                  1.84512300    3.21832300   -2.16222000
 C                  1.18798200    3.68177000   -3.32462100
 C                  0.23781100    2.87947800   -3.90912400
 C                 -0.13837200    1.71315600   -3.22335700
 C                  2.78676900    5.36096700   -2.64624700
 C                  1.70970400    5.03792000   -3.71088500
 H                  4.11626100    2.41448800    0.78560900
 H                  4.27954000    4.62923800   -0.22251300
 H                 -0.27355000    3.15664400   -4.82592400
 H                 -0.97794700    1.15650200   -3.62385500
 H                  2.55739600    6.27323200   -2.08660200
 H                  3.77698200    5.51059400   -3.09162400
 H                  0.89978300    5.77502300   -3.70956600
 H                  2.12418600    5.02637900   -4.72481300
 P                 -2.30956600   -1.62835100    0.94884600
 Si                -1.37524400    1.60662600    0.64223900
 Si                 3.35257700    0.06010700   -0.08620000
 C                 -2.40418800   -1.86494300    2.76303600
 C                 -1.67702600   -2.82805200    3.47284800
 C                 -1.76042500   -2.89589200    4.86356200
 C                 -2.56732200   -2.00304100    5.56558600
 C                 -3.26181300   -1.01259600    4.87060800
 C                 -3.16637800   -0.93328200    3.48535500
 H                 -1.02620500   -3.52144600    2.95093800
 H                 -1.18720500   -3.65009700    5.39679200
 H                 -2.63141600   -2.05783100    6.64873200
 H                 -3.85585500   -0.27957900    5.40933500
 H                 -3.65359600   -0.11260100    2.96734000
 C                 -3.97543400   -2.10103000    0.33077800
 C                 -5.15200800   -1.72386600    0.98843400
 C                 -6.39742900   -2.01478100    0.43574700
 C                 -6.48887800   -2.67790900   -0.78720900
 C                 -5.32179300   -3.05309000   -1.45157800
 C                 -4.07650300   -2.76824800   -0.89863800
 H                 -5.11129400   -1.20506200    1.93846600
 H                 -7.29865100   -1.71426300    0.96388800
 H                 -7.46127800   -2.89872000   -1.21944700
 H                 -5.37667100   -3.56415200   -2.40929900
 H                 -3.18034700   -3.06537700   -1.43325500
 C                 -0.98409700    1.23956400    2.43586900
 C                 -1.59951100    2.09039500    3.38425300
 C                 -1.41412800    1.85840600    4.74792100
 C                 -0.61028600    0.82229000    5.21810000
 C                  0.04320700    0.03211800    4.27511400
 C                 -0.12439400    0.22093200    2.90408400
 H                 -1.91023500    2.51480300    5.46166000
 H                  0.69298900   -0.77034100    4.61687600
 C                 -0.79537500    3.33639600    0.08132300
 C                  0.23529000    4.00771600    0.79306600
 C                  0.59206100    5.31748100    0.46215000
 C                 -0.02747300    6.02033000   -0.56490700
 C                 -1.01717600    5.35311200   -1.28225200
 C                 -1.42024300    4.04825000   -0.98457700
 H                  1.38882700    5.79607400    1.02860500
 H                 -1.50873400    5.86957900   -2.10439600
 C                  3.45858500   -1.34303800   -1.26006100
 C                  3.46591700   -2.66311000   -0.74687700
 C                  3.92931700   -3.70104600   -1.55303100
 C                  4.38671800   -3.47257100   -2.85124900
 C                  4.34056100   -2.16730200   -3.35326400
 C                  3.87644600   -1.09736000   -2.59513400
 H                  3.93534300   -4.71279400   -1.15418300
 H                  4.68906800   -1.97858400   -4.36645300
 C                  4.64318500   -0.04984900    1.24995000
 C                  4.39828400    0.29484400    2.60252800
 C                  5.33419800   -0.03148900    3.58556700
 C                  6.53739600   -0.65856700    3.27581000
 C                  6.81346500   -0.91093300    1.92709800
 C                  5.90873300   -0.62428000    0.91007400
 H                  5.11367800    0.22537800    4.61958900
 H                  7.77887700   -1.33447400    1.65765500
 C                 -2.39958500    3.31770200    3.01980600
 H                 -2.56451000    3.44577700    1.94814400
 H                 -3.37524900    3.31432300    3.51795600
 H                 -1.87117200    4.21872800    3.35391000
 C                 -0.43354900    0.58515100    6.69017200
 H                  0.17503400    1.37643100    7.14561100
 H                 -1.40023800    0.58169300    7.20511500
 H                  0.05828300   -0.37282400    6.88186700
 C                  0.66404800   -0.68665300    2.00545200
 H                  1.51834700   -1.10753200    2.53993300
 H                  0.08296000   -1.53313800    1.63322800
 H                  1.04146500   -0.15704900    1.11966700
 C                  1.00711000    3.40620300    1.93205800
 H                  0.50168300    3.54741100    2.89313100
 H                  1.15153100    2.33894200    1.80615100
 H                  1.99344600    3.87223600    2.00512100
 C                  0.32946900    7.44701400   -0.87098400
 H                  0.31547000    7.64523300   -1.94804800
 H                 -0.39567100    8.13033900   -0.41081000
 H                  1.31749500    7.70831800   -0.47931300
 C                 -2.54018900    3.52200200   -1.84154200
 H                 -2.32089500    2.54545800   -2.27060500
 H                 -3.47264800    3.42598700   -1.27677100
 H                 -2.72246200    4.20681300   -2.67419600
 C                  2.94778200   -2.98040700    0.62619700
 H                  1.85417000   -2.93094000    0.64093900
 H                  3.23758900   -3.98807200    0.93535800
 H                  3.32602600   -2.28319300    1.38328300
 C                  4.88718900   -4.59596600   -3.71061600
 H                  4.20727700   -4.76669500   -4.55478300
 H                  5.86981400   -4.36010300   -4.13413300
 H                  4.96922800   -5.52907300   -3.14656300
 C                  3.87765900    0.27444200   -3.21651800
 H                  2.85892800    0.62805900   -3.40835100
 H                  4.36169800    1.03090700   -2.58728700
 H                  4.40773200    0.26014500   -4.17205900
 C                  3.18973000    1.06001200    3.04508200
 H                  3.46298900    2.09780000    3.27088300
 H                  2.41562600    1.09250300    2.28382400
 H                  2.74865600    0.63618300    3.95081000
 C                  7.52593800   -1.03102300    4.34154800
 H                  7.61375400   -2.12162000    4.42032200
 H                  8.52386300   -0.64535900    4.10474100
 H                  7.22772100   -0.64320400    5.31947000
 C                  6.37769500   -0.87782100   -0.50121900
 H                  7.47114500   -0.87215300   -0.52695100
 H                  6.04493800   -1.84809100   -0.88233600
 H                  6.03669000   -0.11012000   -1.20095700
136
1-spacer neutral
 C                  0.39275000    0.66139000    2.23246000
 C                  1.03464600   -0.59787700    2.24296100
 C                  1.22497400   -1.25232300    3.46072500
 C                  0.88423000   -0.65817700    4.66441700
 C                  0.31477800    0.60608600    4.65969600
 C                  0.03043100    1.26230200    3.46166100
 C                 -1.38908600    2.13663000    0.88653400
 C                 -2.34205200    1.80159200   -0.08925200
 C                 -3.55951800    2.47281900   -0.13249100
 C                 -3.82300500    3.50173900    0.75926100
 C                 -2.92530100    3.76431200    1.78669200
 C                 -1.72138900    3.06345600    1.89296900
 C                  0.38612500    4.28893800    3.98671900
 C                 -2.15415100    2.89080600    4.86961500
 H                  1.65825500   -2.24865100    3.46650700
 H                  1.05772200   -1.17840100    5.60060100
 H                  0.05976200    1.07134000    5.60751200
 H                 -4.32201100    2.16560400   -0.83891600
 H                 -4.76301000    4.04010100    0.70559600
 H                 -3.20255200    4.48379700    2.55132400
 H                  1.30536600    4.23294100    3.40417400
 H                  0.64865500    4.19235600    5.04436600
 H                 -0.05820400    5.27682500    3.83804800
 H                 -1.71714300    2.70105300    5.85335300
 H                 -2.68039400    3.84772500    4.92271400
 H                 -2.88759600    2.10864200    4.66141600
 P                 -2.04110600    0.15050100   -0.82397600
 C                 -3.65070800   -0.67200300   -0.48457900
 C                 -4.58841200   -1.09244100   -1.44893400
 C                 -5.68072000   -1.85895400   -1.04256700
 C                 -5.90359200   -2.20608700    0.28096800
 C                 -5.01030200   -1.72244800    1.22773100
 C                 -3.90180700   -0.96295900    0.87737700
 C                 -1.72357500    0.11859900   -2.62635600
 C                 -1.78118900    1.20635100   -3.51736900
 C                 -1.28097600    1.05481300   -4.80651800
 C                 -0.75235600   -0.14412300   -5.26677900
 C                 -0.76717100   -1.22735900   -4.39920400
 C                 -1.23527700   -1.12047100   -3.09530800
 H                 -6.39243600   -2.18007300   -1.79771900
 H                 -5.17896400   -1.93850600    2.27891800
 H                 -1.31975500    1.90706600   -5.47870900
 H                 -0.39544400   -2.18904600   -4.74021600
 C                  3.25412900   -0.97965700    0.00728600
 C                  4.31929300   -0.51905100    0.79775400
 C                  3.44025800   -1.07119100   -1.38764700
 C                  5.52704400   -0.17206400    0.19868400
 C                  4.65323500   -0.69509500   -1.95148700
 C                  5.71430300   -0.24428700   -1.17439300
 C                  1.42878200   -3.37573200    0.93802100
 C                  0.12675600   -3.87721800    1.15120600
 C                  2.48979700   -4.30087500    0.85451500
 C                 -0.09629300   -5.24807000    1.22992300
 C                  2.22532600   -5.66526700    0.94854700
 C                  0.94063500   -6.16371200    1.12167900
 C                 -1.25059700   -2.35362600   -2.24273000
 H                 -0.68775200   -2.20535900   -1.32007300
 H                 -0.81150400   -3.19610300   -2.77744600
 H                 -2.26832400   -2.62827000   -1.95076800
 C                 -0.17591600   -0.26006000   -6.64521600
 H                  0.89080200   -0.01282100   -6.63969600
 H                 -0.66514200    0.42471700   -7.34067700
 H                 -0.27299600   -1.27576300   -7.03341000
 C                 -2.41469900    2.51838100   -3.17208000
 H                 -1.98746400    2.96990500   -2.28003000
 H                 -3.48434300    2.39524800   -2.98039000
 H                 -2.30483100    3.22112000   -3.99862000
 C                 -3.05131700   -0.42692400    1.98917300
 H                 -3.31736400    0.61115400    2.20791800
 H                 -1.98988600   -0.42574800    1.74425200
 H                 -3.19378700   -1.01100100    2.89897900
 C                 -7.06429000   -3.06793800    0.67749500
 H                 -6.75138500   -4.11062100    0.79486500
 H                 -7.85293700   -3.04494000   -0.07666300
 H                 -7.48933000   -2.74894000    1.63165400
 C                 -4.53543400   -0.72830300   -2.90530700
 H                 -3.78041000   -1.29293200   -3.45566500
 H                 -4.30540300    0.32637800   -3.04985900
 H                 -5.50373100   -0.92971700   -3.36581800
 B                  0.02580400    1.45595100    0.92689600
 Si                -0.83023000    2.93228000    3.54094900
 H                 -1.11011000   -5.60606500    1.38686500
 H                  3.05592000   -6.36255300    0.88427700
 H                  4.77582000   -0.76452300   -3.02877000
 H                  6.34153200    0.17954600    0.82531100
 C                 -1.04965100   -2.97045500    1.35615900
 H                 -1.98622000   -3.47965100    1.12576200
 H                 -1.00464100   -2.06839800    0.74375600
 H                 -1.09609700   -2.63803700    2.39656200
 C                  0.68182000   -7.63968500    1.17117600
 H                  1.54944000   -8.18377900    1.54923700
 H                  0.46321900   -8.02769000    0.17083000
 H                 -0.17635800   -7.87255300    1.80464400
 C                  3.92808500   -3.89963100    0.67886100
 H                  4.23673000   -3.15889400    1.41671600
 H                  4.11381900   -3.45845000   -0.30198200
 H                  4.57584200   -4.77107900    0.78583300
 C                  4.21508300   -0.39393600    2.28943300
 H                  3.89548700   -1.32919900    2.75565800
 H                  3.48061700    0.36096800    2.57710900
 H                  5.17784900   -0.11694600    2.72100700
 C                  7.01639100    0.14601600   -1.80658100
 H                  7.50434800   -0.71874300   -2.26624900
 H                  7.70359600    0.56877900   -1.07239900
 H                  6.86317800    0.88520300   -2.59727900
 C                  2.36199200   -1.58309800   -2.30084500
 H                  2.74870100   -1.72603300   -3.31065800
 H                  1.51830500   -0.89067400   -2.36114200
 H                  1.95756100   -2.53877900   -1.95596600
 Si                 1.58084700   -1.50818600    0.68885200
 C                  1.14765100    1.79379000   -0.12634500
 H                  1.64487900    0.83979400   -0.34297300
 C                  0.75559600    2.41268300   -1.47488600
 C                  2.25197100    2.68225300    0.50255000
 H                 -0.03188300    1.81288800   -1.92918600
 C                  0.28004300    3.85824200   -1.32009100
 C                  1.97609300    2.39855800   -2.39912900
 H                  2.53186500    2.27736400    1.48008600
 C                  1.74542400    4.11676500    0.66246900
 C                  3.47147300    2.68089300   -0.42108300
 H                  0.00833700    4.25861700   -2.30318100
 H                 -0.61371600    3.90587600   -0.69292000
 C                  1.38934700    4.70591400   -0.70228300
 H                  2.32529500    1.37114700   -2.54091600
 H                  1.70098600    2.78839700   -3.38620700
 C                  3.09492100    3.24726200   -1.79021400
 H                  0.85755600    4.14186300    1.29944500
 H                  2.51303900    4.72764100    1.15138900
 H                  3.85020400    1.66477400   -0.52950700
 H                  4.27330100    3.28310600    0.02368300
 H                  1.03785700    5.73550700   -0.57377900
 C                  2.61234000    4.68790600   -1.61964200
 H                  3.97177200    3.22439100   -2.44675600
 H                  3.41366300    5.30299700   -1.19370600
 H                  2.35369300    5.12055100   -2.59311900
 H                  0.59545700   -1.13542100   -0.34344000
135
1-spacer active
 C                  0.49871000    1.16669800    2.05745400
 C                  0.64318400   -0.17733700    2.46899800
 C                  0.48666500   -0.52590700    3.82110200
 C                  0.30938200    0.45383300    4.78086900
 C                  0.22726900    1.78046600    4.38756600
 C                  0.26951700    2.15034900    3.04121400
 C                 -0.73119200    2.60387600    0.20552100
 C                 -1.70958500    2.22330700   -0.72261300
 C                 -2.72717300    3.10825600   -1.06190100
 C                 -2.74860100    4.38105800   -0.51099400
 C                 -1.83967600    4.71958900    0.48519900
 C                 -0.84459500    3.82661900    0.89037400
 C                  1.53517800    4.94794900    2.76861200
 C                 -1.32769800    4.67224100    3.74780900
 H                  0.52695600   -1.56767000    4.12735300
 H                  0.22041600    0.18137500    5.82588800
 H                  0.07998800    2.53895300    5.14961100
 H                 -3.52620700    2.79425200   -1.72326700
 H                 -3.52690700    5.08045200   -0.79502900
 H                 -1.95479900    5.67189800    0.99312000
 H                  2.40042600    4.43814200    2.34669700
 H                  1.72192000    5.10825000    3.83435400
 H                  1.44258700    5.92634500    2.29052900
 H                 -0.96668100    4.67802200    4.77933000
 H                 -1.55302100    5.70693700    3.47594200
 H                 -2.25638400    4.09906300    3.70774700
 P                 -1.78692400    0.40501100   -0.91464600
 C                 -3.54894000    0.09826600   -0.47211900
 C                 -4.54542300   -0.36805100   -1.35488300
 C                 -5.79710900   -0.70511700   -0.84054600
 C                 -6.12136400   -0.57113900    0.50049900
 C                 -5.15748200   -0.02764900    1.33836600
 C                 -3.89247600    0.31687000    0.88210500
 C                 -1.48577500   -0.25954400   -2.59039700
 C                 -1.26364800    0.48604200   -3.76308800
 C                 -0.85210600   -0.17553700   -4.91514800
 C                 -0.68052300   -1.55275700   -4.96793300
 C                 -0.96486900   -2.28023700   -3.82078500
 C                 -1.35781100   -1.66450700   -2.63985000
 H                 -6.55287800   -1.06924900   -1.53009400
 H                 -5.39440800    0.14175100    2.38454400
 H                 -0.67434900    0.41214600   -5.81062100
 H                 -0.87415700   -3.36209600   -3.83773500
 C                  2.82564700   -1.60672500    0.64469800
 C                  3.97388100   -1.28246300    1.39216300
 C                  2.94653200   -2.05902300   -0.68359900
 C                  5.21992700   -1.46816500    0.80741400
 C                  4.20714700   -2.19457000   -1.23569600
 C                  5.35908900   -1.91878000   -0.49988300
 C                  0.36558800   -3.23390500    1.69908500
 C                 -1.04332700   -3.29701600    1.87065000
 C                  1.10901400   -4.45088300    1.65121500
 C                 -1.66926200   -4.53153200    1.93239700
 C                  0.42866700   -5.65273700    1.73609700
 C                 -0.95741000   -5.72103000    1.85666000
 C                 -1.67776200   -2.52903800   -1.46038800
 H                 -1.13070400   -2.20660400   -0.57411200
 H                 -1.42156500   -3.56972800   -1.65650400
 H                 -2.73837300   -2.48115800   -1.19852800
 C                 -0.19743200   -2.22893300   -6.21444100
 H                  0.88912000   -2.35970700   -6.18577900
 H                 -0.43337600   -1.64119100   -7.10314100
 H                 -0.64122100   -3.22017800   -6.32635100
 C                 -1.51731400    1.95789800   -3.86552900
 H                 -1.00625400    2.53030300   -3.09613200
 H                 -2.58464100    2.17404700   -3.76318600
 H                 -1.19724200    2.33045500   -4.83868200
 C                 -2.97084800    0.98026200    1.85967600
 H                 -3.00250000    2.06627800    1.73594500
 H                 -1.93136900    0.68787800    1.72744100
 H                 -3.26230700    0.74856300    2.88434000
 C                 -7.46211800   -0.98622400    1.02487300
 H                 -7.41732700   -1.99655800    1.44424200
 H                 -8.21405500   -0.99234100    0.23413900
 H                 -7.80142800   -0.32001700    1.82061900
 C                 -4.39687200   -0.47501000   -2.84623800
 H                 -3.81414000   -1.34438000   -3.15561200
 H                 -3.90688100    0.40053700   -3.26879700
 H                 -5.38472700   -0.55926800   -3.30060300
 B                  0.44333700    1.63169300    0.55390300
 Si                -0.04447900    3.95931500    2.58632400
 H                 -2.74823200   -4.56373300    2.04013700
 H                  0.99964300   -6.57514300    1.71468500
 H                  4.29952400   -2.52217300   -2.26610700
 H                  6.10821000   -1.23553400    1.38530300
 C                 -1.90718600   -2.08214900    1.98398500
 H                 -2.93838000   -2.31950500    1.72694400
 H                 -1.58456400   -1.27768300    1.32340700
 H                 -1.89857000   -1.68817900    3.00266200
 C                 -1.65239200   -7.04273400    1.89652400
 H                 -1.12469300   -7.74483700    2.54538300
 H                 -1.67550800   -7.48606800    0.89597300
 H                 -2.68072800   -6.94473400    2.24437100
 C                  2.60668200   -4.52759700    1.55760200
 H                  3.10559500   -3.82010500    2.21927600
 H                  2.96381900   -4.32725600    0.54579700
 H                  2.93736300   -5.52912400    1.83171200
 C                  3.89109300   -0.75969400    2.79672300
 H                  3.32806700   -1.42779500    3.45567700
 H                  3.39480400    0.21314900    2.82654400
 H                  4.88618800   -0.64597200    3.22540300
 C                  6.70947500   -2.07071400   -1.12484900
 H                  6.83538200   -3.07029900   -1.54777400
 H                  7.50718100   -1.89649900   -0.40256500
 H                  6.83119000   -1.35690500   -1.94465700
 C                  1.72600900   -2.35964700   -1.49585200
 H                  1.97692900   -2.59130500   -2.53013500
 H                  1.04301500   -1.50432700   -1.51843900
 H                  1.17413700   -3.21194200   -1.08905300
 Si                 1.19468200   -1.62012100    1.48287900
 C                  1.65386800    1.38702600   -0.41620300
 H                  1.93331800    0.33359500   -0.30038700
 C                  1.48657300    1.64708800   -1.92109800
 C                  2.90283500    2.17542300    0.06738800
 H                  0.60328800    1.12057300   -2.28231500
 C                  1.36364000    3.13952100   -2.23387700
 C                  2.71539800    1.10095500   -2.65393700
 H                  3.03028800    2.03724600    1.14614800
 C                  2.74592700    3.66466000   -0.24821700
 C                  4.13268400    1.63645300   -0.66585600
 H                  1.24230700    3.27198200   -3.31418900
 H                  0.47951000    3.56672100   -1.75460100
 C                  2.61238100    3.87537200   -1.75518400
 H                  2.81599200    0.02736000   -2.47326900
 H                  2.59207800    1.23581800   -3.73429100
 C                  3.97283000    1.82939200   -2.17435400
 H                  1.86061600    4.07430800    0.24357400
 H                  3.61261400    4.21266400    0.13737600
 H                  4.26651800    0.57924600   -0.43644100
 H                  5.02947900    2.16124000   -0.31616300
 H                  2.51041600    4.94533800   -1.96396600
 C                  3.84213900    3.32242400   -2.47505600
 H                  4.85041800    1.42164600   -2.68716400
 H                  4.74280800    3.85211700   -2.14468200
 H                  3.74699900    3.48501300   -3.55447200
135
1-spacer dead-end
 C                 -1.84459100   -0.86134700    1.94295300
 C                 -2.90333400   -0.17712700    1.30981000
 C                 -4.13119400   -0.00763900    1.96495500
 C                 -4.36103600   -0.59753400    3.19539800
 C                 -3.32472600   -1.26780800    3.82343400
 C                 -2.06080900   -1.36570800    3.23854200
 C                  0.82165300   -0.63334400    2.10993500
 C                  1.90046900    0.16173100    1.64461200
 C                  2.82756800    0.66429000    2.55741600
 C                  2.82000900    0.27885200    3.88399200
 C                  1.84149300   -0.59454700    4.32673000
 C                  0.81505900   -1.00702800    3.47860500
 C                 -0.84633700   -1.42720800    6.02499300
 C                 -0.35569800   -3.82140500    4.22591200
 H                 -4.92343600    0.58351800    1.51396300
 H                 -5.32868200   -0.49990400    3.67314100
 H                 -3.49448900   -1.68495400    4.81066600
 H                  3.58526800    1.35621800    2.21482800
 H                  3.57369400    0.65652100    4.56613700
 H                  1.84725300   -0.91158800    5.36431200
 H                 -0.98901600   -0.34657900    6.09296200
 H                 -1.72202400   -1.91858600    6.45694100
 H                  0.01417600   -1.70150600    6.64020400
 H                 -1.23785200   -4.31518900    4.64259900
 H                  0.50404000   -4.08080000    4.84971200
 H                 -0.18161500   -4.22068500    3.22777800
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 C                  3.31580700   -0.46800600   -0.94129000
 C                  3.49840100   -0.17161900   -2.30751500
 C                  4.31084700   -0.98283200   -3.09426000
 C                  4.95270300   -2.09685200   -2.57982900
 C                  4.78042200   -2.36574300   -1.22734300
 C                  3.99399500   -1.57963900   -0.39340300
 C                  2.95687900    2.25949800   -0.03766600
 C                  4.35487400    2.44289400    0.04157900
 C                  4.87253300    3.73593800    0.01890500
 C                  4.07100300    4.86530600   -0.06817000
 C                  2.69960400    4.67151000   -0.13607400
 C                  2.13671100    3.40036400   -0.12915300
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 H                  5.94980800    3.85947500    0.08054800
 H                  2.04121300    5.53292400   -0.20087400
 C                 -2.96222700   -0.10188100   -1.90109600
 C                 -4.02660200   -0.99497800   -2.14882800
 C                 -2.03446000    0.19150600   -2.92126700
 C                 -4.13906300   -1.56549700   -3.40670800
 C                 -2.17581300   -0.42224400   -4.15478300
 C                 -3.22140000   -1.30289300   -4.41869600
 C                 -2.95805800    2.55142200   -0.14045400
 C                 -3.59466900    3.31961400   -1.16059800
 C                 -2.43774300    3.21595500    1.00775200
 C                 -3.66828800    4.69277300   -1.01824700
 C                 -2.53733500    4.59548600    1.08469300
 C                 -3.13952000    5.35349300    0.08799200
 C                  3.97087900   -1.97219900    1.05674700
 H                  4.47860600   -1.23420300    1.68158900
 H                  2.96602500   -2.07572100    1.46177700
 H                  4.48623200   -2.92408100    1.18686700
 C                  5.78555400   -2.99307200   -3.44544000
 H                  6.70424200   -3.29459300   -2.93702100
 H                  5.23989600   -3.90866600   -3.69524200
 H                  6.05547300   -2.50262500   -4.38202300
 C                  2.88429200    1.03390000   -2.95608200
 H                  1.85897200    1.19588800   -2.61965100
 H                  3.44030500    1.94148200   -2.70360800
 H                  2.88202400    0.92826000   -4.04157900
 C                  0.64628400    3.31233400   -0.25424100
 H                  0.17490400    4.23296400    0.08939300
 H                  0.35539900    3.16191600   -1.29634900
 H                  0.23451500    2.48527400    0.31752500
 C                  4.66633500    6.24064800   -0.05270300
 H                  4.87237900    6.56150200    0.97349600
 H                  5.61250900    6.26981300   -0.59683100
 H                  3.98908000    6.97239100   -0.49621400
 C                  5.35984600    1.33313600    0.15051500
 H                  5.04165400    0.54926000    0.83342800
 H                  5.53942900    0.85591200   -0.81531300
 H                  6.30908800    1.73078500    0.51210100
 B                 -0.43499900   -1.11997000    1.28389800
 Si                -0.60061900   -1.96649400    4.25081700
 H                 -1.45222500   -0.20667600   -4.93396800
 H                 -4.96626400   -2.23977000   -3.60254700
 H                 -4.16011400    5.27241700   -1.79227600
 H                 -2.11855900    5.09963700    1.94895200
 C                 -1.76404300    2.52604500    2.16030100
 H                 -2.49774700    2.06634500    2.82649200
 H                 -1.07468400    1.73950600    1.85825200
 H                 -1.19484300    3.25225200    2.73980600
 C                 -3.24414400    6.83826200    0.20729800
 H                 -3.07538500    7.32400000   -0.75562000
 H                 -4.25036400    7.11708900    0.53684400
 H                 -2.53416700    7.23296900    0.93421600
 C                 -4.23303000    2.72171000   -2.38250300
 H                 -3.49114300    2.38292900   -3.10786600
 H                 -4.86605200    1.86530900   -2.14770400
 H                 -4.85501500    3.46906300   -2.87421700
 C                 -5.06220300   -1.30709500   -1.10928300
 H                 -4.62917100   -1.82377100   -0.24940500
 H                 -5.55157800   -0.40136800   -0.73732200
 H                 -5.84312500   -1.94525500   -1.52148500
 C                 -3.33422400   -1.97933800   -5.74717600
 H                 -2.79479200   -2.93201300   -5.72808000
 H                 -4.37358100   -2.19730600   -5.99678100
 H                 -2.89904900   -1.37256600   -6.54243000
 C                 -0.90718500    1.14820200   -2.69423700
 H                 -0.23528900    0.81333100   -1.89489300
 H                 -0.30736200    1.26574200   -3.59584000
 H                 -1.27712000    2.13789000   -2.41316700
 Si                -2.84949700    0.74283600   -0.28216600
 C                 -0.41791300   -1.88624200   -0.08805600
 H                 -0.47387300   -1.05842600   -0.82323500
 C                 -1.60195500   -2.83480700   -0.35223400
 C                  0.87775200   -2.64881600   -0.37877900
 H                 -2.54347300   -2.31661200   -0.16716400
 C                 -1.50453000   -4.03718900    0.58584800
 C                 -1.56691200   -3.32296600   -1.79978200
 H                  1.71860900   -1.98969800   -0.21138600
 C                  0.98376100   -3.84447400    0.56273500
 C                  0.90822600   -3.12881000   -1.82576800
 H                 -2.35731800   -4.70465300    0.42105800
 H                 -1.56157100   -3.70340700    1.62657000
 C                 -0.19589800   -4.78816900    0.33288600
 H                 -1.64409600   -2.47291200   -2.48029900
 H                 -2.42905400   -3.97108000   -1.99109300
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 H                  1.86072200   -3.63094400   -2.02601600
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 C                 -0.16413400   -5.27511500   -1.11873500
 H                 -0.25282000   -4.42867000   -3.10505500
 H                  0.76368000   -5.82679600   -1.30646400
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137
1-spacer N2
 C                  1.78713500    0.44186500   -1.86376400
 C                  2.05025600    1.68921500   -1.26395900
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 C                  3.78571700    2.10653400   -2.88285100
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 C                  2.40512600    0.12145900   -3.08136000
 C                 -0.07739200   -1.55689300   -1.85087700
 C                 -1.28982400   -2.02978600   -1.32226200
 C                 -2.15841400   -2.86590100   -2.02975500
 C                 -1.78885800   -3.30836700   -3.28205700
 C                 -0.59992900   -2.84775500   -3.83630600
 C                  0.24361900   -1.96366900   -3.16273300
 C                  0.95416000   -0.40103700   -5.65649500
 C                  2.85504200   -2.57289100   -4.72009500
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 C                 -6.34654900   -0.44124100   -0.06580300
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 H                 -6.63241400   -2.18579800    1.13821700
 H                 -5.73178300    1.14734000   -1.36523700
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 C                 -0.69486900    3.12871200   -0.54137000
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 C                 -0.94921800    3.43373100   -1.89763000
 C                 -2.71806000    4.33059900    0.04940500
 C                 -2.06313100    4.19792900   -2.22918700
 C                 -2.95891500    4.66134600   -1.27633100
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 H                 -1.55644500   -4.55642700    0.15627100
 H                  0.01177700   -3.85322400   -0.18151100
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 H                  1.14547300   -3.34359100    5.56742000
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 H                 -3.65829600   -0.59741800    3.05689700
 H                 -2.42717400    0.26767500    3.96882600
 C                 -3.11348000    0.87013000   -1.50699800
 H                 -3.66759100    1.43477400   -2.25546400
 H                 -2.59218000    1.59434000   -0.88047400
 H                 -2.36166600    0.27563300   -2.02995100
 C                 -7.79802800   -0.08269800   -0.11020300
 H                 -8.06742100    0.36523500   -1.06801200
 H                 -8.42999800   -0.95490800    0.06143000
 H                 -8.02827100    0.65045600    0.66949400
 C                 -4.22435700   -3.14551600    1.49266600
 H                 -3.47388300   -3.74745700    0.98086700
 H                 -3.84956900   -2.94924700    2.49889400
 H                 -5.12239200   -3.75539000    1.58822200
 B                  0.88858400   -0.58556700   -1.02579800
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 H                 -3.41952900    4.65371200    0.81259900
 H                 -2.24910900    4.41582600   -3.27636200
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 H                 -2.43008600    3.44368900    2.40391500
 H                 -1.20135900    2.23295400    2.06729400
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 H                 -3.89316500    6.55449000   -1.64084400
 H                 -4.47782600    5.25589200   -2.67796600
 H                 -4.97907400    5.33564800   -0.97871900
 C                 -0.11372800    2.93739200   -3.04329000
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 H                 -0.05896300    1.84801200   -3.05981500
 H                 -0.54746100    3.26666800   -3.98764800
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 H                  0.83303500   -0.04898600    2.23466700
 H                  1.20163700    0.09323200    3.94287200
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 H                  4.77440000    3.74166200    4.95924500
 H                  3.83582500    5.23359000    4.99872300
 C                  1.90179100    4.85273000    0.44100300
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 H                  2.80380500    5.44254400    0.27004800
 H                  1.64693600    4.36199400   -0.49896500
 Si                 0.77430600    2.10146100    0.01349400
 C                  1.82406800   -1.46377500    0.07258200
 H                  1.08384900   -1.77551500    0.82344600
 C                  2.92963500   -0.71892400    0.84454100
 C                  2.43975200   -2.76979200   -0.46345500
 H                  2.58093500    0.25998900    1.17826400
 C                  4.20527500   -0.49968100    0.02632300
 C                  3.29040100   -1.57345700    2.06832700
 H                  1.71532900   -3.29980800   -1.08858800
 C                  3.70634300   -2.52681600   -1.28396000
 C                  2.81008700   -3.64013300    0.74611400
 H                  4.93464000    0.02457600    0.65432200
 H                  4.01487000    0.13606800   -0.83671500
 C                  4.77012800   -1.83818300   -0.43427300
 H                  2.40376300   -1.73352500    2.69012300
 H                  4.03070100   -1.04966700    2.68360200
 C                  3.85006300   -2.92248700    1.60813600
 H                  3.48904000   -1.90116600   -2.14888800
 H                  4.07982300   -3.48604100   -1.65965800
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 H                  5.66784100   -1.67069600   -1.03870900
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 H                  5.52746200   -3.66121100    0.45869600
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123
2-spacer active
 C                  2.31531700   -0.28647600    0.87366800
 C                  2.96798800    0.17815300   -0.32180800
 C                  2.52969800    0.03624100   -1.66261700
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 C                  4.55067600    1.22208900   -2.45185000
 C                  5.01127600    1.31422000   -1.16699500
 C                  4.23051700    0.77192600   -0.12794300
 C                  4.90406800    0.84235300    1.10461200
 C                  4.31243400    0.28332900    2.20434800
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 C                  6.28182700    1.88211100   -0.59312000
 C                  6.22870000    1.52466400    0.91545800
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 H                  4.79120800    0.26774300    3.17618300
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 H                  7.16391000    1.46115800   -1.08053900
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 F                 -2.90421000    0.30255000    2.18805500
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 C                 -0.00302300    1.60251000    3.24597200
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 C                 -2.21270700   -2.31825900    1.18986700
 H                 -1.93598600   -1.27390300    1.32008900
 C                  2.68269200   -3.03196200   -0.59415300
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 C                 -1.03606700    2.51751700    3.90544900
 H                 -1.14596000    3.43246800    3.32079800
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 H                 -0.70582800    2.81542500    4.90295100
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 H                  1.41878600    3.21990600    3.39719400
 H                  1.57130100    2.00644100    4.67675600
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 H                  3.37862700   -4.19460200    3.36736500
 H                  3.27213700   -2.51470800    3.90656200
 H                  2.48173200   -3.79244400    4.83050500
 C                  0.73032800   -4.63409500    2.86013300
 H                  0.38100600   -4.97494900    3.83772900
 H                 -0.12758900   -4.57836000    2.19371800
 H                  1.41418900   -5.38992300    2.46878700
 C                 -3.55981600   -2.37609500    0.46786900
 H                 -4.21860700   -1.60239300    0.86227100
 H                 -3.46986200   -2.24034500   -0.60382500
 H                 -4.04794100   -3.33696800    0.64613600
 C                 -2.43360500   -2.92219900    2.57939000
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 H                 -1.56854900   -2.84228100    3.22575800
 C                  3.17381800   -3.54727700   -1.95518300
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 H                  3.40756400   -4.61395900   -1.92728000
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 H                 -0.77333300   -5.99000400   -1.15317300
 H                 -0.71553300   -1.47456500    6.58342400
 H                  2.81486400   -1.96231600   -0.61541500
 C                  3.63196100   -3.56611400    0.48257600
 H                  4.65384800   -3.54172000    0.09782600
 H                  3.61777600   -2.96056100    1.38554200
 H                  3.39611700   -4.59998300    0.74664000
 Zn                 0.93367200   -0.88709200   -2.21487400
123
2-spacer dead-end
 C                  2.35249100   -1.50295600   -1.39112200
 C                  1.08441200   -2.03627600   -1.72438500
 C                 -0.18076000   -1.39917100   -1.54490600
 C                 -1.29722700   -2.10285300   -1.96196300
 C                 -1.25994800   -3.38298100   -2.55808100
 C                 -0.04698700   -3.98920700   -2.75090600
 C                  1.10515700   -3.29773700   -2.34589800
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 C                  3.49678200   -3.40226900   -2.41865700
 C                  3.51310500   -2.15356100   -1.77692600
 C                  0.35758900   -5.30150700   -3.36545800
 C                  1.91133500   -5.28849500   -3.34376900
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 H                 -2.18999800   -3.85170300   -2.86018100
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 H                  2.32963300   -5.34734200   -4.35157300
 H                  2.31828500   -6.13702500   -2.78805800
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 C                 -0.42852800    2.46947000   -0.80103100
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 C                  0.22361400    4.77865900   -1.36342900
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 C                 -1.82637200    4.35613200   -0.23932600
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 C                 -3.95852400    4.16806100    0.82754000
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 C                 -1.49599500    6.65907000   -0.64449000
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 C                  6.36982800    2.17367800   -1.22335300
 C                  6.27304400    1.23754800   -0.21213400
 C                  5.10847900    0.50086900   -0.01213300
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 H                  7.12639900    1.05900000    0.43136900
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 C                  1.60373200   -0.17838300    4.07236600
 C                  1.74202500    1.02349400    3.40933700
 C                  1.98826400    1.07302900    2.04123900
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 H                  1.65894600    1.94891100    3.96431800
 C                 -3.74472600   -0.37857500   -0.62658700
 C                 -4.73447900   -1.19144600   -0.08625400
 C                 -3.92565300    0.03338400   -1.94534500
 C                 -5.83230100   -1.59933700   -0.82319500
 C                 -5.00628700   -0.35868000   -2.70884500
 C                 -5.96382500   -1.18606900   -2.14002800
 F                 -4.68234700   -1.57634600    1.18525700
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 F                 -5.13484800    0.03609700   -3.96635200
 F                 -3.00944800    0.81380900   -2.51704000
 C                 -1.89878400   -0.49924600    1.88466900
 C                 -1.65466600    0.21226400    3.05846300
 C                 -1.94607400   -1.88704000    1.99098800
 C                 -1.51500700   -0.41720200    4.28107900
 C                 -1.79514000   -2.54167600    3.19534600
 C                 -1.58102600   -1.79861500    4.34682200
 F                 -1.57565600    1.53585700    3.04514700
 F                 -1.30729200    0.28604400    5.38475700
 F                 -1.42014300   -2.41132300    5.50395700
 F                 -1.86123300   -3.86351400    3.26734700
 F                 -2.17592000   -2.62452400    0.91012200
 C                  5.16390100   -0.62157400    1.00441200
 H                  4.24604700   -1.19788400    0.91666800
 C                  3.10310800    1.68325500   -3.05754400
 H                  2.13713100    1.40253900   -2.62865000
 C                  2.15874800    2.44977300    1.43026600
 H                  2.07286300    2.36046400    0.34498200
 C                  2.26235100   -2.74868300    1.40496500
 Si                -2.31553300    0.36903700    0.30569800
 C                  2.96547600    3.05630100   -3.71111700
 H                  2.06513300    3.08736200   -4.32783600
 H                  2.90632300    3.86147500   -2.97669800
 H                  3.81400800    3.26714700   -4.36588300
 C                  3.42993600    0.63038300   -4.12281700
 H                  3.46281500   -0.37317000   -3.69925100
 H                  2.67239000    0.64561200   -4.91025800
 H                  4.40080000    0.84208800   -4.57814000
 C                  6.31374600   -1.58037400    0.68008100
 H                  6.25733600   -2.45769900    1.32830000
 H                  6.27948300   -1.92266100   -0.35599300
 H                  7.28575700   -1.11062800    0.84366600
 C                  5.27825400   -0.13048300    2.44493500
 H                  6.17509400    0.48024500    2.57657700
 H                  4.41475000    0.46343400    2.73964300
 H                  5.35127900   -0.98083300    3.12668800
 C                  1.07812300    3.42550400    1.89473700
 H                  1.10769600    4.32682500    1.28116400
 H                  0.08208300    2.99586700    1.81784500
 H                  1.23947200    3.72841700    2.93170000
 C                  3.53512900    3.04353400    1.73597200
 H                  3.61121800    4.03860100    1.29077300
 H                  3.67617300    3.14478400    2.81533100
 H                  4.34558900    2.43502600    1.34143800
 C                  0.96704100   -3.53381600    1.22221300
 H                  1.16897200   -4.48176600    0.71828100
 H                  0.51399000   -3.76069800    2.18972800
 H                  0.24615500   -2.98371400    0.61961000
 H                  1.41104400   -0.19608800    5.13863800
 H                  7.28104800    2.74733100   -1.34934000
 H                  2.70291800   -2.61880400    0.42486100
 C                  3.26644200   -3.56370400    2.22265300
 H                  3.54339900   -4.46243600    1.66678600
 H                  4.17565300   -2.99630900    2.42575500
 H                  2.85187300   -3.88550300    3.18035600
 Zn                -0.05758500    0.52510200   -0.99030900
125
2-spacer N2-v1
 C                  2.55679200    1.10864700    0.60092700
 C                  2.37848100    1.86837100   -0.61449000
 C                  1.67197500    1.50689100   -1.79344200
 C                  1.72165500    2.39245100   -2.86340900
 C                  2.38347300    3.63714800   -2.84772400
 C                  3.04095300    4.00469200   -1.70533400
 C                  3.04630100    3.11358300   -0.61618100
 C                  3.81527500    3.62025800    0.44815300
 C                  3.96921200    2.86543800    1.58227600
 C                  3.33692000    1.61643100    1.63566500
 C                  3.82919200    5.23732300   -1.35356200
 C                  4.35473100    4.97217200    0.08045200
 H                  1.21326300    2.12054700   -3.78449800
 H                  2.36041100    4.27633800   -3.72359800
 H                  4.56024800    3.20195200    2.42544800
 H                  3.46996700    1.02165000    2.52957300
 H                  3.19799900    6.12861400   -1.39175700
 H                  4.64609200    5.40126300   -2.06021400
 H                  4.01269200    5.73004300    0.78975300
 H                  5.44680600    4.97726500    0.12423000
 C                 -2.78251400   -1.27661400   -1.26417100
 C                 -1.91984100   -1.90587000   -2.22215700
 C                 -0.60878700   -1.50306100   -2.60285400
 C                  0.05808600   -2.30110100   -3.52718800
 C                 -0.47254300   -3.47499400   -4.10564500
 C                 -1.73743000   -3.85923900   -3.75170500
 C                 -2.44045600   -3.07058100   -2.82351600
 C                 -3.71700000   -3.60025100   -2.55980800
 C                 -4.53404900   -2.95995100   -1.66499500
 C                 -4.04298500   -1.80800200   -1.02382200
 C                 -2.59382900   -5.02671600   -4.16731000
 C                 -3.91704900   -4.84826300   -3.37562800
 H                  1.06417300   -2.02203000   -3.82826300
 H                  0.12195000   -4.04556100   -4.81159000
 H                 -5.52864400   -3.32289400   -1.43254100
 H                 -4.69411200   -1.32328800   -0.30478700
 H                 -2.10812000   -5.97648000   -3.92912600
 H                 -2.76693900   -5.02667600   -5.24634400
 H                 -4.12503800   -5.70602800   -2.73101000
 H                 -4.77776000   -4.74428200   -4.04118800
 P                  1.86507900   -0.50205200    0.95477700
 C                  2.13437500   -0.89834100    2.70376800
 C                  1.25226900   -0.40917400    3.68919300
 C                  1.34680200   -0.94153900    4.96944500
 C                  2.31023700   -1.88207700    5.28835100
 C                  3.25694700   -2.24362600    4.34739900
 C                  3.20645000   -1.74678100    3.05104900
 H                  0.66669000   -0.59346600    5.73711700
 H                  4.06585700   -2.90726600    4.62865700
 C                  2.22742100   -1.93010200   -0.11478500
 C                  3.21982400   -1.94859500   -1.12659400
 C                  3.30494800   -3.08156900   -1.92808000
 C                  2.47118000   -4.16724600   -1.74941900
 C                  1.54176800   -4.15745900   -0.72918700
 C                  1.39899600   -3.06174600    0.11109900
 H                  4.05160400   -3.11084700   -2.71158400
 H                  0.91152600   -5.02373900   -0.57545400
 C                 -3.56731000    0.53415400    1.10012800
 C                 -4.26386000    1.73346000    1.17123400
 C                 -3.83099300   -0.39185100    2.10229500
 C                 -5.15137700    2.01497200    2.19571100
 C                 -4.71022700   -0.14611500    3.13885300
 C                 -5.37070400    1.07132700    3.18587700
 F                 -4.10601000    2.67127400    0.23842000
 F                 -5.79464500    3.17402800    2.23590200
 F                 -6.21448100    1.32845400    4.16906300
 F                 -4.92447100   -1.05319000    4.08222700
 F                 -3.22023400   -1.57649500    2.08396100
 C                 -1.72024500    1.70580500   -1.05489900
 C                 -1.98596400    1.99490200   -2.38907300
 C                 -1.05780400    2.69050400   -0.33006700
 C                 -1.58681100    3.18287200   -2.97715700
 C                 -0.64866700    3.88569700   -0.88228800
 C                 -0.91531400    4.12919400   -2.22023400
 F                 -2.64673200    1.13014500   -3.15138300
 F                 -1.83892800    3.42389700   -4.25675100
 F                 -0.53156900    5.26417500   -2.77363300
 F                 -0.01197800    4.79345200   -0.15636900
 F                 -0.81599500    2.49983200    0.96957800
 C                  4.38008500   -2.00619300    2.13579200
 H                  4.21374900   -1.44883300    1.21296500
 C                  0.30642000    0.74486300    3.46129200
 H                  0.28792000    0.97706400    2.39850400
 C                  0.39752500   -3.20263000    1.24362800
 H                  0.27675300   -2.25106300    1.76170100
 C                  4.23260500   -0.85547400   -1.40580100
 H                  4.03041900   -0.00609700   -0.75875000
 Si                -2.28269300    0.13121000   -0.20021500
 H                  2.55619800   -5.03040500   -2.39903900
 H                  2.35539100   -2.29407700    6.28980300
 C                  5.66012700   -1.32786600   -1.11405700
 H                  5.93871700   -2.15681800   -1.76833800
 H                  6.35860300   -0.50808900   -1.29594600
 H                  5.79079600   -1.65795600   -0.08566800
 C                  4.15925900   -0.37287600   -2.85655700
 H                  4.76660900    0.52662900   -2.97677900
 H                  4.54773900   -1.13064900   -3.54113200
 H                  3.14084700   -0.12867800   -3.15108100
 C                 -0.98420000   -3.61705700    0.74370600
 H                 -1.69309400   -3.60443100    1.57189100
 H                 -1.35209500   -2.95287600   -0.03409100
 H                 -0.97073400   -4.62948400    0.33522800
 C                  0.89610500   -4.20684500    2.28472800
 H                  0.17396600   -4.27673000    3.10097500
 H                  1.00589400   -5.19953600    1.84192400
 H                  1.85561000   -3.91392100    2.70605800
 C                 -1.11880800    0.43806700    3.90799500
 H                 -1.79005600    1.23876000    3.59164300
 H                 -1.46657700   -0.49938100    3.47848200
 H                 -1.18541800    0.36510000    4.99573500
 C                  0.83584300    1.99618100    4.16806800
 H                  1.83842900    2.25784700    3.82742700
 H                  0.17625300    2.84253800    3.96379000
 H                  0.87211600    1.84573800    5.24957600
 C                  5.65177600   -1.42206500    2.75842000
 H                  5.52417000   -0.36637500    3.00563500
 H                  5.92532800   -1.95313000    3.67210500
 H                  6.48628400   -1.50988000    2.05930200
 C                  4.56391600   -3.47604200    1.77597400
 H                  5.45278200   -3.60490300    1.15529700
 H                  4.69550300   -4.08356200    2.67440600
 H                  3.70800700   -3.86485700    1.22438300
 Zn                 0.48435800   -0.02496500   -1.96473500
 N                 -0.84670400   -0.35105200    0.85151200
 N                  0.22562900   -0.23742800    0.28611900
125
2-spacer N2-v2
 C                  2.51900000    1.15303200    0.18220700
 C                  1.99899300    1.84236100   -0.97045500
 C                  1.12119800    1.34969200   -1.97307400
 C                  0.83032800    2.20878900   -3.02954500
 C                  1.32952800    3.51976500   -3.16673000
 C                  2.15990300    4.00317800   -2.19178200
 C                  2.48880300    3.15908700   -1.11601400
 C                  3.38462800    3.78923700   -0.23168500
 C                  3.86404300    3.09371000    0.84943600
 C                  3.42367900    1.77693000    1.03467600
 C                  2.85413200    5.32770600   -2.02552800
 C                  3.65799900    5.18703400   -0.70725500
 H                  0.17479600    1.85294500   -3.82017900
 H                  1.05041000    4.11890900   -4.02684400
 H                  4.56814900    3.52708800    1.54935100
 H                  3.81376400    1.21973500    1.87718200
 H                  2.13305400    6.14673600   -1.97366800
 H                  3.50819900    5.53912100   -2.87496000
 H                  3.33912800    5.91469200    0.04363600
 H                  4.72847200    5.34594400   -0.85821600
 C                 -3.01639600   -1.17772100   -0.83183100
 C                 -2.46828000   -1.87732600   -1.96276200
 C                 -1.20665600   -1.66589500   -2.59881900
 C                 -0.89053600   -2.49174100   -3.66915800
 C                 -1.71825300   -3.52583200   -4.16051500
 C                 -2.92938700   -3.73096000   -3.55828900
 C                 -3.28822700   -2.90514800   -2.47732400
 C                 -4.55784500   -3.24497700   -1.97246000
 C                 -5.06058500   -2.55100600   -0.90433600
 C                 -4.26962200   -1.52855700   -0.34773000
 C                 -4.03409500   -4.72006200   -3.82425300
 C                 -5.12539600   -4.38560100   -2.77282600
 H                  0.06232700   -2.35282300   -4.17154800
 H                 -1.38723700   -4.13179200   -4.99783100
 H                 -6.03236800   -2.77332300   -0.47856000
 H                 -4.67446400   -0.99692600    0.50739300
 H                 -3.67701000   -5.74779900   -3.71903000
 H                 -4.41440600   -4.62484900   -4.84435500
 H                 -5.34924700   -5.24106400   -2.13059500
 H                 -6.06808200   -4.09655400   -3.24472900
 P                  2.07033500   -0.49815500    0.66952000
 C                  2.79010500   -0.94900200    2.26045000
 C                  2.19645700   -0.48165400    3.45752000
 C                  2.53898700   -1.12824900    4.63953500
 C                  3.46944000   -2.15221200    4.66361800
 C                  4.15609200   -2.48355200    3.51022500
 C                  3.85411600   -1.87298500    2.30017700
 H                  2.08167700   -0.80474200    5.56659300
 H                  4.95849300   -3.21024700    3.55198400
 C                  2.17309100   -1.80731600   -0.58544400
 C                  2.93745100   -1.70680200   -1.78444900
 C                  2.85738100   -2.75992000   -2.68840500
 C                  2.10510400   -3.89000600   -2.43604100
 C                  1.42434200   -4.00577900   -1.24297900
 C                  1.44070300   -2.98909000   -0.29645900
 H                  3.41795000   -2.69479500   -3.61211100
 H                  0.86436900   -4.90826300   -1.03735700
 C                 -2.93599900    0.41383500    1.80535100
 C                 -3.60766500    1.56421700    2.20265700
 C                 -2.86464200   -0.60591500    2.74305900
 C                 -4.15276300    1.70400500    3.46745100
 C                 -3.40127500   -0.50654000    4.01161000
 C                 -4.04623400    0.66390900    4.37636300
 F                 -3.77238600    2.58686400    1.36577600
 F                 -4.78267900    2.81872400    3.81353600
 F                 -4.56019900    0.78756700    5.58671300
 F                 -3.29236900   -1.50356500    4.87918000
 F                 -2.23994300   -1.74000000    2.42759200
 C                 -1.95072100    1.82373400   -0.71838500
 C                 -2.49699200    2.16889900   -1.94464200
 C                 -1.16255300    2.78090100   -0.09101000
 C                 -2.27317200    3.40770100   -2.52171100
 C                 -0.92495300    4.02598400   -0.63242100
 C                 -1.48698300    4.33666700   -1.86103000
 F                 -3.26072300    1.31113300   -2.61536300
 F                 -2.79470000    3.71058800   -3.70389900
 F                 -1.26230500    5.51844300   -2.40715000
 F                 -0.17522600    4.91934300   -0.00067800
 F                 -0.61754600    2.50560700    1.09749100
 C                  4.78218700   -2.09073100    1.13053800
 H                  4.42425400   -1.47067500    0.30860000
 C                  1.31594200    0.74650200    3.56283100
 H                  1.13018400    1.14235300    2.56589300
 C                  0.69410500   -3.26693700    0.99462000
 H                  0.68659100   -2.37568100    1.62870500
 C                  3.89543400   -0.59288000   -2.16832500
 H                  3.82661300    0.20958700   -1.43972100
 Si                -2.17819200    0.15848100    0.10975700
 H                  2.06438500   -4.69013900   -3.16555900
 H                  3.70170600   -2.65146600    5.59720300
 C                  5.34680900   -1.08758700   -2.17898900
 H                  5.48242500   -1.87617000   -2.92215200
 H                  6.00627600   -0.25883000   -2.44595900
 H                  5.67235600   -1.47667200   -1.21801900
 C                  3.58385000   -0.01513300   -3.55321200
 H                  4.11406200    0.93054000   -3.68288200
 H                  3.92029700   -0.69204800   -4.34211000
 H                  2.52263700    0.17536100   -3.68946800
 C                 -0.75801900   -3.64765000    0.72474100
 H                 -1.27837600   -3.82123500    1.66591300
 H                 -1.28580300   -2.87272400    0.17142900
 H                 -0.82204200   -4.56545000    0.13771600
 C                  1.39003800   -4.36081600    1.80721300
 H                  0.84022900   -4.53074900    2.73514400
 H                  1.41752000   -5.30122700    1.25205300
 H                  2.41099400   -4.08477700    2.06472300
 C                 -0.03303700    0.43029800    4.19670100
 H                 -0.70072500    1.29054100    4.11688300
 H                 -0.49230200   -0.41876300    3.69577300
 H                  0.07086400    0.18498500    5.25610500
 C                  2.04370300    1.84653900    4.34104000
 H                  3.00485600    2.09498400    3.88784700
 H                  1.43158000    2.75120500    4.35565200
 H                  2.22685700    1.54524400    5.37480000
 C                  6.17002900   -1.55434200    1.49785300
 H                  6.11663100   -0.51355200    1.82328200
 H                  6.61661300   -2.14018300    2.30373100
 H                  6.83798000   -1.61103600    0.63550300
 C                  4.85573700   -3.53156700    0.64128900
 H                  5.58518700   -3.61677500   -0.16665900
 H                  5.16976600   -4.20391600    1.44307300
 H                  3.89386800   -3.87810400    0.26394100
 Zn                 0.11344800   -0.33861800   -2.03061800
 N                 -0.42510200   -0.28705000    0.12800600
 N                  0.31183500   -0.33725500    1.10071700
125
2-spacer CO
 C                  2.53632400    0.99739100    0.17168300
 C                  2.04285000    1.76091000   -0.94186900
 C                  1.10424500    1.37803600   -1.94193500
 C                  0.83383400    2.30451600   -2.94569000
 C                  1.41674000    3.58455300   -3.04302700
 C                  2.31595900    3.95886000   -2.08378900
 C                  2.61952100    3.04706400   -1.05536100
 C                  3.58191600    3.58136900   -0.17710400
 C                  4.03781800    2.81407800    0.86176800
 C                  3.50540500    1.52596200    1.01384300
 C                  3.10705200    5.22405400   -1.89100100
 C                  3.94086300    4.97499200   -0.60832600
 H                  0.12559600    2.04068800   -3.72788200
 H                  1.14720000    4.24220800   -3.86237300
 H                  4.78990000    3.16902600    1.55629300
 H                  3.88002800    0.91154500    1.82247900
 H                  2.44690200    6.08773800   -1.78294400
 H                  3.74575200    5.42370500   -2.75490500
 H                  3.69998400    5.69417100    0.17871200
 H                  5.01436000    5.06311700   -0.79213900
 C                 -3.15397400   -0.89155900   -0.91413400
 C                 -2.63716300   -1.63000300   -2.03221100
 C                 -1.34409700   -1.52938400   -2.62986400
 C                 -1.04856100   -2.41025500   -3.66242900
 C                 -1.93469300   -3.39145900   -4.15921000
 C                 -3.18468900   -3.47608900   -3.60926500
 C                 -3.51827100   -2.59669900   -2.56299800
 C                 -4.83075800   -2.81946300   -2.10510900
 C                 -5.31082000   -2.07292100   -1.06202400
 C                 -4.44962500   -1.12852000   -0.47382600
 C                 -4.35524700   -4.37824900   -3.89971000
 C                 -5.46227500   -3.91955900   -2.91387100
 H                 -0.06741900   -2.36395000   -4.12494400
 H                 -1.61793000   -4.04953800   -4.96170900
 H                 -6.31263500   -2.20677400   -0.67064300
 H                 -4.82968100   -0.57232800    0.37762800
 H                 -4.08958200   -5.42702800   -3.74365300
 H                 -4.67717100   -4.28921700   -4.94008400
 H                 -5.80142100   -4.73507400   -2.27055000
 H                 -6.34619000   -3.55183000   -3.44159700
 P                  1.98924500   -0.65109700    0.61999200
 C                  2.73530600   -1.15457700    2.19653600
 C                  2.14158300   -0.69233600    3.39741500
 C                  2.47561500   -1.34243200    4.57975800
 C                  3.39535800   -2.37592100    4.60356400
 C                  4.07537000   -2.71256800    3.44887800
 C                  3.78422200   -2.09242200    2.23903200
 H                  2.02067300   -1.01512800    5.50665700
 H                  4.86256200   -3.45597200    3.48715700
 C                  2.13409100   -1.90172500   -0.70667500
 C                  2.99032700   -1.79392100   -1.83602700
 C                  2.90955100   -2.79159600   -2.80216600
 C                  2.08257000   -3.88815200   -2.65832400
 C                  1.30352000   -4.01556300   -1.52641500
 C                  1.29840500   -3.03375600   -0.54411700
 H                  3.53686500   -2.71600700   -3.68146700
 H                  0.67633100   -4.88874000   -1.40829400
 C                 -2.87435700    0.42985800    1.84554500
 C                 -3.34664800    1.59426200    2.44045800
 C                 -2.92756900   -0.72044700    2.62259100
 C                 -3.81840200    1.62214700    3.74142800
 C                 -3.39676900   -0.73117000    3.92134400
 C                 -3.83975300    0.45394400    4.48543600
 F                 -3.37898600    2.74419900    1.77086500
 F                 -4.25499500    2.75334800    4.27841000
 F                 -4.28425800    0.46984000    5.72854000
 F                 -3.41411400   -1.85118600    4.63082700
 F                 -2.50868600   -1.87650400    2.11478300
 C                 -1.89605600    2.01196100   -0.59884400
 C                 -2.45690000    2.49033700   -1.77260400
 C                 -1.00921600    2.85530900    0.05958800
 C                 -2.15590300    3.74810800   -2.26860000
 C                 -0.69207400    4.11488000   -0.40022000
 C                 -1.27335700    4.56059100   -1.57767200
 F                 -3.30665600    1.74446200   -2.47407600
 F                 -2.69335900    4.17624300   -3.40400800
 F                 -0.97495100    5.75912500   -2.04589500
 F                  0.15002700    4.89694500    0.26108800
 F                 -0.44364500    2.44964200    1.19974900
 C                  4.69759500   -2.35659600    1.06796100
 H                  4.37674300   -1.71355200    0.25074500
 C                  1.28672600    0.55351500    3.51015900
 H                  1.04207300    0.90990200    2.50596600
 C                  0.42652700   -3.28224700    0.66820100
 H                  0.29156700   -2.32982700    1.24535600
 C                  4.04595000   -0.72832800   -2.07490700
 H                  4.04988800   -0.03534100   -1.23620100
 Si                -2.22002000    0.31210700    0.09908700
 H                  2.05383800   -4.65197200   -3.42652100
 H                  3.62125800   -2.88057600    5.53592300
 C                  5.44422800   -1.35081900   -2.17201000
 H                  5.54636500   -1.94125600   -3.08490700
 H                  6.19333100   -0.55681100   -2.20506200
 H                  5.67609700   -2.00077600   -1.33193600
 C                  3.78859400    0.07106300   -3.35405000
 H                  4.51496800    0.88325400   -3.43009200
 H                  3.90765500   -0.56293500   -4.23636300
 H                  2.79300900    0.50558200   -3.37219700
 C                 -0.97771700   -3.74081900    0.30100800
 H                 -1.58125500   -3.84197200    1.20139100
 H                 -1.46605400   -3.04375200   -0.37642700
 H                 -0.95450300   -4.71819800   -0.18462100
 C                  1.07703600   -4.26067400    1.64351300
 H                  0.42972700   -4.40497500    2.51058000
 H                  1.21912100   -5.23012100    1.15809800
 H                  2.04498200   -3.90875700    1.99401900
 C                 -0.02539000    0.30481100    4.24307400
 H                 -0.66704900    1.18581400    4.17264800
 H                 -0.54513600   -0.54291100    3.80243400
 H                  0.14035800    0.10193200    5.30342700
 C                  2.08075100    1.67275400    4.19156700
 H                  3.01337600    1.88786000    3.66955300
 H                  1.48414400    2.58760300    4.21224300
 H                  2.32521200    1.40287900    5.22171300
 C                  6.11869500   -1.91463600    1.43107500
 H                  6.13343700   -0.87394300    1.76153800
 H                  6.53291700   -2.53015700    2.23202700
 H                  6.77764100   -2.00802800    0.56531500
 C                  4.66885000   -3.80166600    0.58221900
 H                  5.38307100   -3.94419600   -0.23148600
 H                  4.94084100   -4.49039700    1.38548400
 H                  3.68141800   -4.08133900    0.21482900
 Zn                 0.04433500   -0.24294600   -2.18909600
 C                  0.14407300   -0.58744300    1.16576500
 O                 -0.57852000   -0.24643100    0.16023400
126
2-spacer CO2
 C                  2.47229500    0.89037400    0.29976700
 C                  1.98546200    1.85560800   -0.65262300
 C                  1.04653300    1.68797500   -1.71091000
 C                  0.81310100    2.78710900   -2.53406300
 C                  1.42920100    4.04677900   -2.39915000
 C                  2.32463000    4.21740200   -1.38114800
 C                  2.59302300    3.12825100   -0.52944900
 C                  3.56843200    3.47386700    0.42583200
 C                  4.01602500    2.52035500    1.30076600
 C                  3.46277000    1.23775700    1.21023100
 C                  3.14719300    5.40611100   -0.96649500
 C                  3.95992700    4.91306700    0.25598400
 H                  0.10851000    2.68446300   -3.35635600
 H                  1.18875700    4.84687300   -3.09068400
 H                  4.78150700    2.72482900    2.03952600
 H                  3.84762700    0.47137100    1.86987200
 H                  2.51040800    6.25699100   -0.71437900
 H                  3.80020800    5.73267400   -1.77952000
 H                  3.72112100    5.48128100    1.15876500
 H                  5.03728600    5.01052600    0.10304900
 C                 -3.24082300   -0.56332200   -0.96257200
 C                 -2.82150100   -1.07706300   -2.23522200
 C                 -1.56092100   -0.89976600   -2.88077800
 C                 -1.37624400   -1.52265800   -4.10760600
 C                 -2.34457900   -2.32211700   -4.75477200
 C                 -3.56266000   -2.48150200   -4.15265600
 C                 -3.78686200   -1.85219400   -2.91436700
 C                 -5.09429500   -2.08702600   -2.44989400
 C                 -5.48571500   -1.54001500   -1.25693900
 C                 -4.53925400   -0.79683800   -0.52863400
 C                 -4.80189300   -3.23085300   -4.56695200
 C                 -5.83074100   -2.94720600   -3.44040200
 H                 -0.42709800   -1.40199800   -4.62128200
 H                 -2.11509000   -2.78188800   -5.71052600
 H                 -6.48334900   -1.68175400   -0.85743800
 H                 -4.85502500   -0.40096200    0.43166900
 H                 -4.59908800   -4.30062800   -4.66420600
 H                 -5.16423600   -2.89216800   -5.54062100
 H                 -6.18689200   -3.86763500   -2.97110400
 H                 -6.71530200   -2.43000000   -3.82097100
 P                  2.01831000   -0.84013900    0.40653500
 C                  2.74921100   -1.64427800    1.85456700
 C                  2.18797500   -1.41884000    3.13798900
 C                  2.48097200   -2.33814900    4.13650300
 C                  3.31772400   -3.41709800    3.90550900
 C                  3.97802600   -3.53105900    2.69622900
 C                  3.74139800   -2.62817900    1.66745600
 H                  2.05465800   -2.19922300    5.12207600
 H                  4.72294000   -4.30610900    2.56120100
 C                  2.19802100   -1.72330700   -1.18264800
 C                  2.97720100   -1.19381900   -2.25374700
 C                  2.80292200   -1.75784400   -3.51227900
 C                  1.96925000   -2.83937800   -3.72600300
 C                  1.33294600   -3.42982700   -2.65485900
 C                  1.43817500   -2.90555400   -1.37220400
 H                  3.36860800   -1.35574600   -4.34325400
 H                  0.73234600   -4.31675300   -2.81121500
 C                 -2.81869500    0.07809000    1.99097800
 C                 -3.05589500    1.08529100    2.92004000
 C                 -3.05311800   -1.22419400    2.43048100
 C                 -3.45445200    0.82331900    4.21965500
 C                 -3.44963900   -1.51872400    3.72079100
 C                 -3.64413900   -0.48631500    4.62379600
 F                 -2.92156600    2.36921700    2.59468900
 F                 -3.65883700    1.81538300    5.07677200
 F                 -4.01947300   -0.75070600    5.86214800
 F                 -3.64451600   -2.77453000    4.10141800
 F                 -2.90433200   -2.25046400    1.60141300
 C                 -1.88548600    2.17153600   -0.10819700
 C                 -2.48248200    2.88076400   -1.13805400
 C                 -0.92044100    2.84330800    0.63341200
 C                 -2.14123200    4.19370200   -1.42084200
 C                 -0.56995400    4.15419200    0.39310000
 C                 -1.18566200    4.83069800   -0.64915200
 F                 -3.40746400    2.31421100   -1.90947100
 F                 -2.71509700    4.84212900   -2.42725600
 F                 -0.85238100    6.08279500   -0.90944900
 F                  0.33746000    4.77116700    1.13884100
 F                 -0.30606300    2.21469700    1.63922500
 C                  4.69891000   -2.59368700    0.50093800
 H                  4.36969000   -1.80574600   -0.17398200
 C                  1.42868500   -0.16506700    3.53114800
 H                  1.15683500    0.39251200    2.63081500
 C                  0.74288500   -3.67318800   -0.26829400
 H                  0.95194200   -3.20214400    0.68931600
 C                  4.11304200   -0.18832500   -2.14051200
 H                  4.15798100    0.19589900   -1.12433700
 Si                -2.20875500    0.36327100    0.24062000
 H                  1.85060700   -3.24589000   -4.72351200
 H                  3.50404000   -4.13529400    4.69569300
 C                  5.44589300   -0.89746000   -2.42521400
 H                  5.51470900   -1.17707700   -3.47853300
 H                  6.27332000   -0.22040200   -2.20222600
 H                  5.57699200   -1.80276300   -1.83726400
 C                  3.99746600    1.00048400   -3.09519400
 H                  4.79514200    1.71425700   -2.87912700
 H                  4.11997500    0.68037300   -4.13280900
 H                  3.04512900    1.51429600   -3.00738200
 C                 -0.77047600   -3.70484600   -0.48553100
 H                 -1.26667900   -4.13252000    0.38622300
 H                 -1.18680600   -2.71490000   -0.66623900
 H                 -1.02020100   -4.31831700   -1.35410900
 C                  1.28845100   -5.09754300   -0.14006600
 H                  0.73686200   -5.62172200    0.64345400
 H                  1.17234700   -5.66210500   -1.06751700
 H                  2.34275800   -5.09999300    0.13382500
 C                  0.15895100   -0.41825800    4.34115500
 H                 -0.36193600    0.52777400    4.50129000
 H                 -0.51615800   -1.10736000    3.84101600
 H                  0.39563500   -0.82599000    5.32608700
 C                  2.35793000    0.74458900    4.34761200
 H                  3.29831000    0.95076500    3.83916800
 H                  1.86168300    1.69730600    4.54463500
 H                  2.59320200    0.27804800    5.30691200
 C                  6.07021700   -2.15460400    1.02927500
 H                  5.99373600   -1.22525200    1.59748000
 H                  6.50040700   -2.91627100    1.68294200
 H                  6.75830600   -1.99316700    0.19679800
 C                  4.79946200   -3.88777200   -0.29532900
 H                  5.63662500   -3.83823600   -0.99473200
 H                  4.97081100   -4.74740300    0.35596100
 H                  3.89356100   -4.06996000   -0.87317100
 Zn                -0.09330500    0.19471000   -2.22653200
 C                  0.16530100   -0.95436200    0.85760900
 O                 -0.56698900   -0.14637200    0.12413100
 O                 -0.24099800   -1.67153900    1.71644200
132
3-spacer pes N-N=1.100
 P                  1.58509300    1.53006600    0.09370500
 Si                 1.40668700   -1.50097900    1.16634100
 Si                -1.98910900    0.46207900    1.07869600
 P                 -0.63606800   -0.51763700   -1.39401700
 C                 -1.18075400    1.00347900   -2.15979100
 C                 -0.62664600    2.26648200   -1.75307900
 C                  0.40297600    2.60027900   -0.79258000
 C                  0.69250900    3.95166000   -0.55872100
 C                  0.04792600    5.02237500   -1.19651400
 C                 -0.93710300    4.73270600   -2.11103600
 C                 -1.25183000    3.38077700   -2.37225900
 C                 -2.30468600    3.29454700   -3.31674300
 C                 -2.78490400    2.06162300   -3.69349800
 C                 -2.21679000    0.92973100   -3.08643000
 C                 -1.81821900    5.63598300   -2.92781500
 C                 -2.73673000    4.67613000   -3.72723900
 H                  1.46299900    4.20310500    0.16299000
 H                  0.32772000    6.04237700   -0.95020500
 H                 -3.59780500    1.95121500   -4.40505300
 H                 -2.62040100   -0.05128500   -3.32706100
 H                 -1.22098100    6.27887200   -3.58443400
 H                 -2.39235600    6.30345500   -2.27590900
 H                 -2.63750700    4.81519300   -4.80964500
 H                 -3.79430800    4.83239200   -3.48753100
 C                  0.91885300   -0.99698200   -2.19336600
 C                  2.07630500   -1.67953200   -1.66296100
 C                  2.43585500   -1.96294500   -0.30785800
 C                  3.62985600   -2.63302900   -0.04473600
 C                  4.54374900   -3.03635400   -1.03912400
 C                  4.24856500   -2.72552600   -2.34527800
 C                  3.03444500   -2.05990300   -2.63907000
 C                  2.93077100   -1.80326900   -4.02275900
 C                  1.82679900   -1.13001700   -4.49613500
 C                  0.84749100   -0.73607200   -3.57011300
 C                  5.02239200   -2.95821400   -3.61757700
 C                  4.14860700   -2.32626400   -4.73474700
 H                  3.88636800   -2.83721400    0.99316400
 H                  5.45853200   -3.55375300   -0.76309100
 H                  1.70011900   -0.89132500   -5.54821900
 H                 -0.00871200   -0.19339900   -3.95959000
 H                  6.01487600   -2.49685800   -3.56520300
 H                  5.18710900   -4.02834200   -3.78627500
 H                  4.67066900   -1.51294400   -5.25231000
 H                  3.87253700   -3.05444500   -5.50579000
 C                 -1.88521800   -1.77856800   -1.49669000
 C                 -2.91736000   -1.82639600   -0.50435500
 C                 -3.10198600   -0.96593800    0.61818600
 C                 -4.18200400   -1.21867600    1.46345300
 C                 -5.09340500   -2.28401200    1.28394900
 C                 -4.91510200   -3.12817500    0.21033000
 C                 -3.83772800   -2.88416900   -0.66664600
 C                 -3.77964700   -3.84110000   -1.70197700
 C                 -2.76868800   -3.76180000   -2.63826300
 C                 -1.82309400   -2.72335900   -2.51756400
 C                 -5.67125300   -4.34703900   -0.25853500
 C                 -4.90754000   -4.82666400   -1.52811800
 H                 -4.32885800   -0.57856500    2.33115400
 H                 -5.90541700   -2.42270100    1.99271900
 H                 -2.67858900   -4.47975700   -3.44854500
 H                 -1.00818900   -2.67592900   -3.23538800
 H                 -6.71540000   -4.10164400   -0.48278300
 H                 -5.69525200   -5.12035100    0.51752800
 H                 -5.55473900   -4.84567000   -2.41229600
 H                 -4.51881000   -5.84479200   -1.40926600
 C                  2.97921300    1.21110700   -1.00117000
 C                  2.90084500    1.58463500   -2.34886100
 C                  3.97331900    1.33315400   -3.20018000
 C                  5.12267000    0.71273200   -2.71285900
 C                  5.20196900    0.33530000   -1.37143300
 C                  4.13673000    0.58366000   -0.51364000
 H                  2.01045200    2.07449300   -2.72927600
 H                  3.91290000    1.63281600   -4.24222000
 H                  5.96345300    0.53031800   -3.37640000
 H                  6.09609800   -0.14754400   -0.98949600
 H                  4.21356700    0.29029700    0.52770600
 C                  2.23278500    2.40235600    1.52222500
 C                  1.40164900    2.52384600    2.64370100
 C                  1.86518500    3.16764800    3.78426300
 C                  3.15528300    3.70143100    3.80666700
 C                  3.97625500    3.60551400    2.68127600
 C                  3.51969600    2.96198100    1.53371200
 H                  0.40664000    2.09646100    2.63586600
 H                  1.22151000    3.24165200    4.65579200
 H                  3.52073300    4.19904600    4.70062900
 H                  4.97412500    4.03423500    2.69551800
 H                  4.15917200    2.89540600    0.65951600
 C                  2.35242500   -1.44193900    2.76659100
 C                  3.22904300   -0.40867800    3.13697500
 C                  3.89440300   -0.43361300    4.35913200
 C                  3.70188300   -1.50097800    5.23772900
 C                  2.84305600   -2.54143300    4.88610800
 C                  2.17326000   -2.51142900    3.66349800
 H                  3.38791000    0.44261000    2.48553600
 H                  4.56242200    0.38084200    4.62569800
 H                  4.22162700   -1.52212100    6.19171600
 H                  2.69208900   -3.37743900    5.56350600
 H                  1.50223100   -3.32743800    3.40891900
 C                 -0.00972700   -2.72192200    1.23946900
 C                 -0.06596300   -3.71309500    0.24216300
 C                 -1.03447800   -4.71383600    0.26671500
 C                 -1.97659200   -4.74395200    1.29206400
 C                 -1.93578700   -3.77882500    2.29684800
 C                 -0.96166100   -2.78556800    2.27252200
 H                  0.66361100   -3.71584700   -0.56217300
 H                 -1.04918000   -5.46936200   -0.51340000
 H                 -2.73234300   -5.52452800    1.31729800
 H                 -2.66208400   -3.79900400    3.10416800
 H                 -0.94794000   -2.06478500    3.08113800
 C                 -2.75823600    2.05641200    0.48257600
 C                 -2.29953400    3.29807800    0.95322500
 C                 -2.91057000    4.48377900    0.55725000
 C                 -4.00467000    4.44747700   -0.30993700
 C                 -4.47576700    3.22428700   -0.78393200
 C                 -3.85590800    2.03932900   -0.38861100
 H                 -1.46734900    3.34084400    1.65164300
 H                 -2.54814400    5.43485000    0.93837200
 H                 -4.50104500    5.37080400   -0.59786100
 H                 -5.33572900    3.19055600   -1.44790800
 H                 -4.23898100    1.08880100   -0.75207700
 C                 -1.70101300    0.67188000    2.91216400
 C                 -2.71305200    1.35043600    3.61834100
 C                 -2.64069100    1.51854700    5.00049300
 C                 -1.54297000    1.02872200    5.70838100
 C                 -0.51823600    0.37280200    5.02576000
 C                 -0.60547600    0.19602500    3.64809400
 H                 -3.56501300    1.76592900    3.08475500
 H                 -3.43901000    2.03855200    5.52287300
 H                 -1.48463900    1.16326800    6.78511300
 H                  0.35203100   -0.00286400    5.55759900
 H                  0.22536000   -0.28836800    3.15251200
 N                  0.63170400    0.11418800    0.65047300
 N                 -0.40228400    0.03183700    0.25527000
132
3-spacer (6-31+g*) neutral 1c
 P                 -0.08472800    0.85540700   -0.60392000
 C                  0.31390700   -0.41150200   -1.91863600
 C                 -0.35071100   -1.68573700   -2.02047200
 C                 -1.35001100   -2.24633900   -1.16422900
 C                 -1.86899200   -3.50824800   -1.44651500
 C                 -1.45699000   -4.29760900   -2.53995900
 C                 -0.48849600   -3.78877900   -3.37587000
 C                  0.03758900   -2.50632100   -3.11381600
 C                  1.02714000   -2.16459600   -4.06366700
 C                  1.66246200   -0.95857600   -3.93404400
 C                  1.28328000   -0.10804000   -2.86997200
 C                  0.18917800   -4.37924000   -4.58948000
 C                  1.17739100   -3.27850700   -5.06886700
 H                 -2.62167400   -3.91421200   -0.77524400
 H                 -1.89536600   -5.28050400   -2.69674400
 H                  2.44333300   -0.63894000   -4.61935400
 H                  1.78423000    0.85042300   -2.81360300
 H                 -0.53878200   -4.64336900   -5.36524500
 H                  0.71598100   -5.30465400   -4.32756800
 H                  0.93470300   -2.93201100   -6.08055100
 H                  2.20988700   -3.64272400   -5.09625200
 C                 -1.68571300    1.47583500   -1.26456200
 C                 -2.65209200    2.11180500   -0.41399000
 C                 -2.54625300    2.45728000    0.98222500
 C                 -3.65127100    3.08088100    1.57408500
 C                 -4.86317900    3.38830600    0.91701600
 C                 -4.97795200    3.05854300   -0.40865300
 C                 -3.88255600    2.43881800   -1.04975300
 C                 -4.18358200    2.18208700   -2.40569300
 C                 -3.22959300    1.59088700   -3.19686900
 C                 -1.99796700    1.24829600   -2.60260300
 C                 -6.11303600    3.23888400   -1.38485200
 C                 -5.58856900    2.63487300   -2.71650400
 H                 -3.58575200    3.35617700    2.62306900
 H                 -5.67008700    3.86830600    1.46594400
 H                 -3.40483200    1.37064000   -4.24740800
 H                 -1.25137000    0.77153300   -3.22985400
 H                 -7.01495300    2.72520100   -1.03387600
 H                 -6.37561400    4.29778600   -1.49415200
 H                 -6.20367200    1.78871400   -3.04320300
 H                 -5.60122900    3.36793300   -3.53148200
 C                  1.11534700    2.14529000   -1.11247300
 C                  2.48579500    2.01872600   -0.69868100
 C                  3.13191100    0.90580600   -0.04715300
 C                  4.48695800    1.04504900    0.26951600
 C                  5.26930300    2.18956100   -0.00719700
 C                  4.67215300    3.23753100   -0.66401100
 C                  3.30849400    3.13033900   -1.01131700
 C                  2.87247600    4.28231500   -1.70646000
 C                  1.56942500    4.34610500   -2.13411600
 C                  0.70977700    3.26937200   -1.81800600
 C                  5.21389300    4.56878400   -1.12470900
 C                  4.01035000    5.26831500   -1.81905200
 H                  4.99613000    0.21778800    0.76093100
 H                  6.31618300    2.21211600    0.28660000
 H                  1.18346300    5.20529100   -2.67826200
 H                 -0.32856400    3.33359000   -2.13050300
 H                  5.58698200    5.15436200   -0.27631200
 H                  6.05970000    4.43759500   -1.80970000
 H                  3.75664000    6.21369500   -1.32453400
 H                  4.22985100    5.51106400   -2.86529000
 P                 -1.88086300   -1.38867300    0.36906700
 Si                -1.16835600    2.20442800    2.26025200
 Si                 2.58289000   -0.87350300    0.30036600
 C                 -1.96438900   -2.84284500    1.49171700
 C                 -0.77123400   -3.55505900    1.69109000
 C                 -0.72456600   -4.64495600    2.55233600
 C                 -1.86916500   -5.03110300    3.25546900
 C                 -3.05535800   -4.32111600    3.07592600
 C                 -3.10472100   -3.23708200    2.19632000
 H                  0.12945600   -3.24592100    1.16636400
 H                  0.21077400   -5.18252500    2.69006100
 H                 -1.83363200   -5.87612900    3.93865000
 H                 -3.95273800   -4.61303200    3.61690600
 H                 -4.04084600   -2.70417000    2.05756800
 C                 -3.63652500   -0.99185000    0.03545400
 C                 -4.37180400   -0.37338800    1.06037500
 C                 -5.68816800    0.02429500    0.85029000
 C                 -6.28640900   -0.16381500   -0.39777600
 C                 -5.55329000   -0.74455200   -1.43073200
 C                 -4.23776000   -1.15767700   -1.21645900
 H                 -3.89976500   -0.19290800    2.02180300
 H                 -6.24084100    0.50230900    1.65474000
 H                 -7.31148900    0.15625900   -0.56639200
 H                 -6.00232200   -0.87455700   -2.41260500
 H                 -3.67353900   -1.59962400   -2.03156000
 C                 -1.00760300    0.52106900    3.07135900
 C                 -2.03500800    0.10617000    3.93349800
 C                 -1.92540800   -1.07142200    4.67396100
 C                 -0.76390000   -1.83782900    4.59232100
 C                  0.26849900   -1.43929600    3.74356800
 C                  0.13495900   -0.28039400    2.98423300
 H                 -2.93096100    0.71696900    4.03994800
 H                 -2.74232200   -1.38538800    5.31954100
 H                 -0.67323600   -2.75512300    5.16738700
 H                  1.17155600   -2.03657700    3.65936500
 H                  0.92608600    0.00329900    2.30239100
 C                  0.46757800    3.07190600    1.96065400
 C                  1.63784300    2.70443000    2.64168400
 C                  2.79595300    3.47743200    2.55822700
 C                  2.79808100    4.65144000    1.80773300
 C                  1.63991600    5.04175700    1.13447400
 C                  0.49271600    4.25419100    1.20513700
 H                  1.64619400    1.81176400    3.25959600
 H                  3.69731400    3.16205500    3.07845900
 H                  3.69966100    5.25498900    1.73856300
 H                  1.63604400    5.95093100    0.53938100
 H                 -0.39736900    4.56314400    0.66063700
 C                  3.20463400   -2.03709600   -1.03604400
 C                  2.53858700   -3.25511100   -1.23861900
 C                  2.99154500   -4.17857600   -2.18020900
 C                  4.11640500   -3.88994700   -2.95225300
 C                  4.78080600   -2.67374300   -2.77916300
 C                  4.32830600   -1.76031700   -1.82757300
 H                  1.63854900   -3.48130100   -0.67058600
 H                  2.45565700   -5.11409200   -2.32110200
 H                  4.46862700   -4.60424400   -3.69274700
 H                  5.65050500   -2.43733100   -3.38815400
 H                  4.84939500   -0.81248100   -1.70892000
 C                  3.32109700   -1.41709400    1.95508400
 C                  3.61207300   -0.52123600    2.99447500
 C                  3.99492900   -0.97467400    4.25662100
 C                  4.09689500   -2.34424700    4.50537500
 C                  3.82143500   -3.25353200    3.48244300
 C                  3.43845000   -2.79079100    2.22292500
 H                  3.53491200    0.54784100    2.81613500
 H                  4.20704300   -0.25911400    5.04762400
 H                  4.39006800   -2.70101000    5.48971300
 H                  3.90252000   -4.32244200    3.66604300
 H                  3.22571400   -3.51418100    1.43806100
 H                 -1.74298300    2.99689000    3.39819200
 H                  1.14559500   -1.17885100    0.45418800
131
3-spacer (6-31+g*) mono-cation 2
 P                 -0.09952100    0.86462400   -0.84204300
 C                  0.14333000   -0.56040200   -1.95557600
 C                 -0.68244300   -1.73607900   -1.99438700
 C                 -1.72273900   -2.13901200   -1.10811000
 C                 -2.38060200   -3.34873400   -1.32163100
 C                 -2.07738100   -4.22238700   -2.38427500
 C                 -1.08008600   -3.85519700   -3.26132000
 C                 -0.41145200   -2.62974300   -3.06235800
 C                  0.58346000   -2.43092100   -4.04583500
 C                  1.35574800   -1.29922300   -3.98273300
 C                  1.11760000   -0.38344100   -2.93711200
 C                 -0.49264700   -4.56372600   -4.45679400
 C                  0.57634800   -3.58363000   -5.01431500
 H                 -3.16084200   -3.63873400   -0.62244800
 H                 -2.61941100   -5.15864200   -2.48873000
 H                  2.14354800   -1.09344400   -4.70099000
 H                  1.73182400    0.50799300   -2.91541900
 H                 -1.26094100   -4.80391000   -5.19977300
 H                 -0.04109100   -5.51560600   -4.15310300
 H                  0.32112300   -3.23862600   -6.02323000
 H                  1.56655500   -4.04605500   -5.07750500
 C                 -1.68443500    1.57572400   -1.32548800
 C                 -2.39346300    2.20902800   -0.27030700
 C                 -1.96973000    2.23358500    1.08673200
 C                 -2.78069400    2.89937500    2.00242400
 C                 -4.00602400    3.52340900    1.64286900
 C                 -4.43146300    3.46812800    0.33106800
 C                 -3.61147500    2.81289500   -0.60604100
 C                 -4.15177100    2.80907900   -1.90595600
 C                 -3.45233200    2.17300000   -2.91405300
 C                 -2.21650900    1.55096000   -2.60773800
 C                 -5.66586000    3.96861800   -0.38327800
 C                 -5.47343800    3.54005900   -1.87347700
 H                 -2.47607500    2.95073800    3.04558000
 H                 -4.59407800    4.01760500    2.41201300
 H                 -3.83369500    2.12562300   -3.93040100
 H                 -1.66918600    1.04571200   -3.40002000
 H                 -6.56973500    3.52255200    0.04623400
 H                 -5.77179700    5.05486900   -0.28545900
 H                 -6.28595400    2.88883700   -2.21303500
 H                 -5.46163800    4.40699600   -2.54400200
 C                  1.19853800    2.05087000   -1.31881900
 C                  2.58578500    1.86171500   -0.98277200
 C                  3.25328400    0.70667600   -0.44045100
 C                  4.64296500    0.77099100   -0.29347400
 C                  5.43509200    1.90281500   -0.57956500
 C                  4.80373200    3.02559400   -1.05593600
 C                  3.40932600    2.97981200   -1.27547100
 C                  2.95512000    4.19322100   -1.84286000
 C                  1.63335700    4.31415000   -2.19460600
 C                  0.77474400    3.23099600   -1.91969100
 C                  5.34087300    4.37953300   -1.44489500
 C                  4.10221200    5.16385000   -1.95803300
 H                  5.16719900   -0.10374900    0.08655800
 H                  6.50921500    1.86758400   -0.41760300
 H                  1.23584400    5.21640600   -2.65116700
 H                 -0.27601600    3.34162100   -2.16635700
 H                  5.80759400    4.87399400   -0.58545400
 H                  6.11539900    4.29084000   -2.21507700
 H                  3.90956100    6.05650800   -1.35160300
 H                  4.23203300    5.50691000   -2.99042200
 P                 -2.15373900   -1.13192000    0.35160600
 Si                -0.35056500    1.36410400    1.45611800
 Si                 2.61047000   -0.96147300    0.15318500
 C                 -2.27833500   -2.45341100    1.61348000
 C                 -1.07053600   -3.03843600    2.01617700
 C                 -1.05977700   -4.06473300    2.95378700
 C                 -2.25843900   -4.51336300    3.51257800
 C                 -3.46386200   -3.93267900    3.11940900
 C                 -3.47691300   -2.90976600    2.16969700
 H                 -0.13360800   -2.67637400    1.60218200
 H                 -0.11356700   -4.50142200    3.26231600
 H                 -2.25112400   -5.30824000    4.25384500
 H                 -4.40147400   -4.27934800    3.54703200
 H                 -4.42303700   -2.47534700    1.86109300
 C                 -3.87373800   -0.61197200    0.03197100
 C                 -4.60864800   -0.01755000    1.06943300
 C                 -5.88067700    0.49425400    0.83498900
 C                 -6.43414900    0.43592200   -0.44526400
 C                 -5.70487300   -0.13794600   -1.48499500
 C                 -4.43340100   -0.66016400   -1.24934600
 H                 -4.18686100    0.04777200    2.06683400
 H                 -6.43412800    0.95110400    1.65094500
 H                 -7.42468600    0.84300400   -0.63090400
 H                 -6.12091200   -0.17443600   -2.48852100
 H                 -3.87128500   -1.09635300   -2.06913400
 C                 -0.44556100    0.15194300    2.86907000
 C                 -1.67008800    0.02418200    3.54542100
 C                 -1.79363800   -0.78428900    4.67215700
 C                 -0.68867000   -1.48693900    5.15071500
 C                  0.53618500   -1.37295200    4.49464000
 C                  0.65275100   -0.56305800    3.36811000
 H                 -2.54312600    0.55765100    3.18450400
 H                 -2.75737500   -0.87578300    5.16564800
 H                 -0.78569100   -2.12957500    6.02157200
 H                  1.40423800   -1.92555500    4.84300900
 H                  1.61290900   -0.52414000    2.87309300
 C                  1.01039200    2.62263100    1.72060100
 C                  2.23164500    2.30065800    2.33078100
 C                  3.27697200    3.22069800    2.38207000
 C                  3.11368400    4.49130900    1.83185600
 C                  1.89486700    4.84257200    1.24975500
 C                  0.85607700    3.91654700    1.19579400
 H                  2.37801800    1.32331900    2.77489300
 H                  4.21997700    2.94400100    2.84662400
 H                  3.93142900    5.20698400    1.85812100
 H                  1.75857400    5.83303200    0.82393300
 H                 -0.08124900    4.19779500    0.72261200
 C                  2.82754600   -2.34608700   -1.08735000
 C                  1.96115700   -3.44866700   -1.06540000
 C                  2.15957200   -4.53566700   -1.91643000
 C                  3.22719800   -4.53214400   -2.81303800
 C                  4.09022000   -3.43519000   -2.85951300
 C                  3.89125600   -2.35474600   -2.00174700
 H                  1.10705300   -3.45938500   -0.39162000
 H                  1.47189600   -5.37689300   -1.88532100
 H                  3.38244000   -5.37716000   -3.47925900
 H                  4.91651700   -3.42192900   -3.56611100
 H                  4.56639600   -1.50306600   -2.05555300
 C                  3.51025900   -1.47071500    1.73521700
 C                  4.23328100   -0.59856200    2.56324600
 C                  4.74033300   -1.02061100    3.79251900
 C                  4.53611300   -2.33276200    4.21991900
 C                  3.83148000   -3.22108800    3.40594400
 C                  3.32765500   -2.79209800    2.17893000
 H                  4.40379300    0.42738500    2.25077900
 H                  5.29305000   -0.32268900    4.41651500
 H                  4.92681200   -2.66228100    5.17924000
 H                  3.67281200   -4.24773500    3.72675400
 H                  2.78345600   -3.50234600    1.56019100
 H                  1.17369400   -0.93563600    0.53689200
130
3-spacer (6-31+g*) dead-end 3a
 P                 -0.16751100   -0.71660300   -0.75634700
 C                 -0.86211400    0.96336800   -1.19080000
 C                 -0.10730900    2.23681700   -1.05826900
 C                  1.06429200    2.53773800   -0.33484200
 C                  1.47928900    3.87937800   -0.24898400
 C                  0.80913000    4.95570700   -0.84707500
 C                 -0.26867600    4.66747600   -1.65938800
 C                 -0.68056000    3.32106900   -1.77237700
 C                 -1.66113700    3.19697600   -2.77379800
 C                 -2.09814800    1.92455600   -3.15653100
 C                 -1.69229100    0.85315000   -2.39723100
 C                 -1.12268900    5.53542100   -2.53973800
 C                 -2.02511500    4.53926100   -3.30594900
 H                 -2.08329400   -0.12749200   -2.64739100
 H                 -2.77142300    1.77685500   -3.99391700
 H                  1.18050700    5.96773400   -0.71876300
 H                  2.39375800    4.09014100    0.29747300
 H                 -3.09506500    4.71654600   -3.13354000
 H                 -1.87998300    4.57876500   -4.39227300
 H                 -1.71500000    6.23100800   -1.93431400
 H                 -0.51211300    6.14365700   -3.21483100
 C                  1.20489900   -1.08002500   -1.83765300
 C                  2.03993800   -2.10310400   -1.31232900
 C                  1.91942700   -2.66568000   -0.01201900
 C                  2.87056600   -3.60953400    0.37503700
 C                  3.91936400   -4.04244200   -0.47879800
 C                  4.02702800   -3.50114400   -1.74596100
 C                  3.08134200   -2.53777400   -2.14016700
 C                  3.33689400   -2.00211700   -3.41802800
 C                  2.52749500   -0.98710000   -3.89054000
 C                  1.45408500   -0.53250800   -3.08599500
 C                  5.01991500   -3.68163600   -2.87124900
 C                  4.55322600   -2.69195200   -3.98643600
 H                  2.82644200   -4.03069600    1.37707600
 H                  4.62943900   -4.77911100   -0.11275300
 H                  2.70330800   -0.51988300   -4.85469600
 H                  0.82389000    0.27008800   -3.46122700
 H                  6.03806800   -3.45704900   -2.53404300
 H                  5.03071300   -4.71736400   -3.22830100
 H                  5.33244700   -1.96349000   -4.23553100
 H                  4.30692300   -3.21859200   -4.91535600
 C                 -1.49943400   -1.83479400   -1.27647600
 C                 -2.80848900   -1.67130600   -0.73022400
 C                 -3.32614400   -0.53300400   -0.04399100
 C                 -4.62346400   -0.60696900    0.47112000
 C                 -5.45496500   -1.74038700    0.33596500
 C                 -4.98062700   -2.82441400   -0.37297700
 C                 -3.67826500   -2.76580700   -0.90532200
 C                 -3.34609300   -3.93887100   -1.61618700
 C                 -2.10457300   -4.02959600   -2.20571000
 C                 -1.18600500   -2.97422600   -2.00950300
 C                 -5.59815800   -4.15499300   -0.72314900
 C                 -4.51009400   -4.89544100   -1.55588000
 H                 -5.03614400    0.25276900    0.99535500
 H                 -6.45003400   -1.73138300    0.77201600
 H                 -1.80133200   -4.90143700   -2.77822500
 H                 -0.18798000   -3.07973200   -2.42321600
 H                 -5.86019700   -4.71055200    0.18403700
 H                 -6.52669100   -4.02368600   -1.28978300
 H                 -4.21057300   -5.83719800   -1.08298500
 H                 -4.86764300   -5.14731800   -2.56047300
 P                  2.16031100    1.20151300    0.27655200
 Si                 0.60894300   -1.97811700    1.13226900
 Si                -2.45824500    1.09994900    0.16994000
 C                  3.04990500    2.03618700    1.65327600
 C                  2.32491000    2.75529200    2.61303300
 C                  2.95775900    3.27602100    3.73846300
 C                  4.32901700    3.09313600    3.92109100
 C                  5.06196200    2.39918300    2.95915800
 C                  4.42881900    1.87275300    1.83375900
 H                  1.26180400    2.92492800    2.48045000
 H                  2.37525400    3.82812700    4.47138400
 H                  4.82310000    3.49713000    4.80041900
 H                  6.13361600    2.26432500    3.08022900
 H                  5.02102000    1.33977100    1.09695800
 C                  3.44869100    1.11815700   -1.02600500
 C                  3.55208000    2.02476400   -2.08704800
 C                  4.58186000    1.90347700   -3.01897900
 C                  5.52566000    0.88355400   -2.89713600
 C                  5.42199100   -0.03069400   -1.84972600
 C                  4.37992600    0.07383900   -0.93172200
 H                  2.82968300    2.82744900   -2.19624900
 H                  4.64717000    2.61209100   -3.84053500
 H                  6.33113600    0.79474600   -3.62098700
 H                  6.14199600   -0.83847700   -1.75183200
 H                  4.29429400   -0.66946500   -0.14267300
 C                  1.38258500   -1.43385800    2.73235600
 C                  2.70626000   -0.96803800    2.76664000
 C                  3.33580500   -0.67607900    3.97272000
 C                  2.65832900   -0.87645000    5.17582600
 C                  1.35798900   -1.38272700    5.16528700
 C                  0.72457800   -1.65539600    3.95543400
 H                  3.25773100   -0.84758700    1.84115700
 H                  4.35141200   -0.29300700    3.97100600
 H                  3.14750900   -0.64965200    6.11943600
 H                  0.83115900   -1.55747400    6.09941000
 H                 -0.28587800   -2.04843600    3.97084500
 C                 -0.90191700   -3.00636900    1.47476400
 C                 -1.98269800   -2.46932000    2.19804600
 C                 -3.10327300   -3.24448700    2.47941000
 C                 -3.16299900   -4.56830300    2.03983700
 C                 -2.10344700   -5.11052400    1.31388600
 C                 -0.98045100   -4.33305300    1.03100000
 H                 -1.96170500   -1.43493000    2.53335500
 H                 -3.93375000   -2.81250500    3.03013500
 H                 -4.03881100   -5.17368200    2.25759100
 H                 -2.15231400   -6.13678100    0.96004400
 H                 -0.16522900   -4.76051800    0.45222000
 C                 -3.50106700    2.54280100   -0.35720600
 C                 -3.19489600    3.82847700    0.12127600
 C                 -3.94856500    4.93255000   -0.27030400
 C                 -5.02094200    4.76542100   -1.14888700
 C                 -5.33765100    3.49428200   -1.63384300
 C                 -4.58081600    2.39228100   -1.24193700
 H                 -2.36377300    3.96894600    0.80841700
 H                 -3.70171600    5.91991200    0.11015200
 H                 -5.61080500    5.62518700   -1.45498500
 H                 -6.17304400    3.36332600   -2.31601600
 H                 -4.83373100    1.40704200   -1.62591500
 C                 -1.89271400    1.40572800    1.91443600
 C                 -0.63119300    1.14472700    2.45155100
 C                 -0.37693000    1.32031500    3.81068400
 C                 -1.39317600    1.74648800    4.66121900
 C                 -2.66485500    2.00651100    4.14601500
 C                 -2.91099600    1.84468900    2.78530200
 H                  0.17749300    0.80285000    1.81288200
 H                  0.61607600    1.12231500    4.19834600
 H                 -1.19555100    1.87858200    5.72148900
 H                 -3.46330900    2.34415700    4.80108800
 H                 -3.90307500    2.07118200    2.40250100
130
3-spacer (6-31+g*) dead-end 3b
 P                 -0.17368200   -0.82077000   -0.84417800
 C                 -0.09311200    0.60144600   -1.99766700
 C                  0.92440400    1.61604200   -1.99511100
 C                  1.93653700    1.86952000   -1.02897100
 C                  2.79160200    2.95733700   -1.19656800
 C                  2.73133600    3.83098500   -2.29921800
 C                  1.78448500    3.58701000   -3.27035100
 C                  0.90539500    2.49662700   -3.10648500
 C                  0.00166700    2.40823600   -4.18677700
 C                 -0.93259500    1.39806700   -4.18630700
 C                 -0.96524600    0.51970000   -3.08878300
 C                  1.46851200    4.30276600   -4.55880100
 C                  0.27140500    3.51902900   -5.16396300
 H                  3.54955000    3.13694300   -0.43869500
 H                  3.42496400    4.66434300   -2.36968900
 H                 -1.64987900    1.27138800   -4.99174000
 H                 -1.71272000   -0.26255300   -3.11263100
 H                  2.33510300    4.30281600   -5.22934000
 H                  1.21524300    5.35207300   -4.37291300
 H                  0.49806100    3.12103900   -6.15932200
 H                 -0.61504000    4.15354400   -5.27522000
 C                  1.24330300   -1.82509700   -1.33339800
 C                  1.82118200   -2.60708400   -0.30277100
 C                  1.38892400   -2.60921100    1.04720900
 C                  2.07256300   -3.42672000    1.94567300
 C                  3.18055600   -4.23099700    1.56919900
 C                  3.61403300   -4.21072600    0.25839700
 C                  2.91843500   -3.40196200   -0.65865200
 C                  3.44630700   -3.46494000   -1.96172800
 C                  2.86333300   -2.69602400   -2.95171300
 C                  1.76665200   -1.86411700   -2.62007100
 C                  4.74505100   -4.89562100   -0.47274100
 C                  4.61748000   -4.41799600   -1.95454700
 H                  1.75645400   -3.45793100    2.98606600
 H                  3.67333200   -4.83889700    2.32326400
 H                  3.23876500   -2.69706100   -3.97113500
 H                  1.32498900   -1.24419200   -3.39621300
 H                  5.71176200   -4.60965500   -0.04369100
 H                  4.67266500   -5.98565100   -0.39019700
 H                  5.52962200   -3.91930400   -2.29906500
 H                  4.44177700   -5.25925500   -2.63485800
 C                 -1.66931100   -1.68883400   -1.40408700
 C                 -2.97521800   -1.18658000   -1.10505300
 C                 -3.36846300    0.07923000   -0.53681200
 C                 -4.74103700    0.30334300   -0.29049700
 C                 -5.75937200   -0.61633200   -0.59250200
 C                 -5.39696700   -1.82147100   -1.15239300
 C                 -4.03345700   -2.07598300   -1.41212600
 C                 -3.86822800   -3.34183600   -2.02068400
 C                 -2.60425700   -3.75348700   -2.37110800
 C                 -1.52095700   -2.91916500   -2.03674500
 C                 -6.22608500   -3.00428800   -1.57151000
 C                 -5.20705100   -4.01649800   -2.16018300
 H                 -5.05966500    1.24952200    0.14424600
 H                 -6.79348200   -0.36176000   -0.38102900
 H                 -2.42181600   -4.70833100   -2.85520800
 H                 -0.51792000   -3.26874000   -2.25985200
 H                 -6.76322500   -3.41812300   -0.71050400
 H                 -6.98672800   -2.71002800   -2.30313000
 H                 -5.21753900   -4.96738200   -1.61586600
 H                 -5.42356900   -4.25074100   -3.20825200
 P                  2.13827900    0.75993800    0.40685000
 Si                -0.07081400   -1.52615600    1.48666000
 Si                -2.45677700    1.59425600   -0.00621100
 C                  2.42441200    1.97579800    1.73891900
 C                  1.28203400    2.55707500    2.30393500
 C                  1.39649700    3.51910300    3.30056600
 C                  2.65973200    3.89969100    3.75832600
 C                  3.80152200    3.31612300    3.20896800
 C                  3.68754900    2.36096100    2.19787100
 H                  0.29694200    2.21850700    1.99182800
 H                  0.50177500    3.94993400    3.74062600
 H                  2.75241200    4.63996600    4.54839700
 H                  4.78681300    3.60652300    3.56452500
 H                  4.58199600    1.91681200    1.77063400
 C                  3.75631000   -0.02216800    0.08008300
 C                  4.43054800   -0.69411800    1.11135100
 C                  5.58217100   -1.42823200    0.84554500
 C                  6.07683600   -1.50996700   -0.45700200
 C                  5.41383800   -0.84637600   -1.48732700
 C                  4.26189300   -0.10715200   -1.22256000
 H                  4.06862700   -0.63546600    2.13185400
 H                  6.08983500   -1.94184300    1.65743100
 H                  6.97232000   -2.08899000   -0.66572000
 H                  5.78605300   -0.90954100   -2.50642700
 H                  3.75024900    0.39488100   -2.03748600
 C                  0.28520300   -0.47300800    2.98225300
 C                  1.59539400   -0.51728000    3.48931900
 C                  1.94394000    0.13677200    4.66693300
 C                  0.98220300    0.85789000    5.37125100
 C                 -0.32738600    0.90644600    4.89392600
 C                 -0.66899800    0.24795200    3.71652300
 H                  2.35468800   -1.07648200    2.95652900
 H                  2.96936200    0.09266800    5.02301600
 H                  1.25132800    1.38216100    6.28395400
 H                 -1.08727400    1.46387100    5.43363600
 H                 -1.69075700    0.31946900    3.37463700
 C                 -1.63548500   -2.53878900    1.61169300
 C                 -2.80393500   -2.08825500    2.24436700
 C                 -3.98121700   -2.83134600    2.20554000
 C                 -4.00721500   -4.05653200    1.53965200
 C                 -2.84651700   -4.54086400    0.93595600
 C                 -1.67465500   -3.78899400    0.97117000
 H                 -2.79870300   -1.15305700    2.78747200
 H                 -4.87544000   -2.45539900    2.69582500
 H                 -4.92589300   -4.63558300    1.49680100
 H                 -2.85719700   -5.49893500    0.42367500
 H                 -0.78319600   -4.17424000    0.48275500
 C                 -1.80220100    2.96248900   -1.03422900
 C                 -0.77138200    3.82487700   -0.60559300
 C                 -0.49740100    4.99059700   -1.30663100
 C                 -1.25632600    5.32640300   -2.43156300
 C                 -2.26523200    4.47513500   -2.87650200
 C                 -2.52667000    3.28571000   -2.19782400
 H                 -0.15487100    3.57228700    0.25046900
 H                  0.31224800    5.63503400   -0.97884800
 H                 -1.05053000    6.24854200   -2.96763400
 H                 -2.84313400    4.72453800   -3.76164200
 H                 -3.30424100    2.62047700   -2.56492100
 C                 -2.82447000    2.08739700    1.72435500
 C                 -3.68097300    1.30107700    2.52700200
 C                 -4.01603800    1.69719700    3.81516900
 C                 -3.48126100    2.87545100    4.34152800
 C                 -2.63986600    3.67304500    3.56349200
 C                 -2.32781600    3.29478900    2.26375900
 H                 -4.09431400    0.37863000    2.13562500
 H                 -4.68153100    1.08206600    4.41329400
 H                 -3.72811200    3.17693900    5.35552800
 H                 -2.24071300    4.59924600    3.96578700
 H                 -1.71315800    3.95440000    1.66276000
132
3-spacer (6-31+g*) N2-v1 4a
 P                 -0.81059300   -0.61751800   -1.34715100
 C                 -2.14426900   -1.77351600   -1.13023400
 C                 -3.08230100   -1.57585300   -0.06779600
 C                 -3.12531600   -0.54825700    0.92652100
 C                 -4.14359600   -0.54250000    1.87701300
 C                 -5.15354100   -1.52311800    1.91970600
 C                 -5.12609500   -2.53683400    0.98517200
 C                 -4.10260800   -2.54432900    0.01503100
 C                 -4.20766400   -3.65919200   -0.84562200
 C                 -3.28117300   -3.82388200   -1.85371600
 C                 -2.25464800   -2.86727700   -1.98287100
 C                 -6.01822500   -3.73180400    0.77310600
 C                 -5.38145400   -4.50123400   -0.41912400
 H                 -4.15194300    0.22803300    2.64206100
 H                 -5.91446200   -1.47422700    2.69258500
 H                 -3.31632700   -4.67015500   -2.53287100
 H                 -1.51008000   -3.00144200   -2.76343200
 H                 -7.04284400   -3.41377000    0.54959100
 H                 -6.07188500   -4.34736500    1.67742600
 H                 -6.08822200   -4.64635100   -1.24297800
 H                 -5.03991300   -5.49824400   -0.11754000
 C                 -1.29541400    0.80050900   -2.28886700
 C                 -0.47143600    1.97734400   -2.22835100
 C                  0.71194800    2.24281600   -1.45122100
 C                  1.36961800    3.45319600   -1.71481600
 C                  0.90974600    4.46248700   -2.58584500
 C                 -0.26917200    4.24786300   -3.26034700
 C                 -0.91705000    3.00482000   -3.09730700
 C                 -2.06422500    2.92428300   -3.92269400
 C                 -2.81697600    1.77029500   -3.94461800
 C                 -2.40781900    0.70940400   -3.11953400
 C                 -1.04410200    5.10645100   -4.22548400
 C                 -2.24514100    4.22355200   -4.66106600
 H                  2.31024500    3.65365700   -1.20246100
 H                  1.48285800    5.37837900   -2.69959600
 H                 -3.70149500    1.66956700   -4.56601000
 H                 -2.98455400   -0.21215800   -3.12000600
 H                 -1.37547000    6.03223600   -3.74182700
 H                 -0.42291600    5.40144500   -5.07817600
 H                 -3.20500100    4.68135500   -4.39549600
 H                 -2.26589800    4.06077200   -5.74429000
 C                  0.63268400   -1.32915300   -2.15475900
 C                  1.66315900   -2.19920400   -1.63802000
 C                  2.02263900   -2.47932200   -0.28829200
 C                  3.05719900   -3.38192400   -0.04049300
 C                  3.81721500   -4.01281200   -1.04636000
 C                  3.53904200   -3.69467800   -2.35441000
 C                  2.47793200   -2.80237700   -2.63136500
 C                  2.38454400   -2.55732000   -4.01821000
 C                  1.43500700   -1.67215900   -4.47532100
 C                  0.57071200   -1.08429000   -3.53647800
 C                  4.19696200   -4.12073100   -3.64196400
 C                  3.43774900   -3.34315000   -4.75051300
 H                  3.31698100   -3.59717000    0.99328600
 H                  4.61723700   -4.69679200   -0.77740600
 H                  1.33044700   -1.42175900   -5.52655800
 H                 -0.18118500   -0.40686100   -3.92374800
 H                  4.11826300   -5.20484400   -3.78058500
 H                  5.26574400   -3.88140100   -3.63425200
 H                  2.98211300   -4.01261700   -5.48860700
 H                  4.10051400   -2.67081800   -5.30712000
 P                 -1.85941400    0.72137500    1.02279400
 Si                 1.66333600    1.43073400   -0.01508800
 Si                 1.28109500   -1.62909700    1.18675500
 C                 -2.44345500    2.22344300    0.23295800
 C                 -1.69414800    3.39443800    0.41541800
 C                 -2.08163800    4.56566400   -0.22252100
 C                 -3.22491900    4.57344100   -1.02457400
 C                 -3.98456100    3.41396100   -1.18355000
 C                 -3.59769400    2.23223100   -0.55612600
 H                 -0.82316900    3.38782400    1.06120200
 H                 -1.49721700    5.47133100   -0.09166900
 H                 -3.52694800    5.48917800   -1.52493000
 H                 -4.87563500    3.42544800   -1.80360900
 H                 -4.18426300    1.32733900   -0.68304900
 C                 -1.45001000    1.22958000    2.69454500
 C                 -0.31944900    0.82834500    3.40988600
 C                 -0.14374400    1.24771100    4.72340000
 C                 -1.09243500    2.06553700    5.33295800
 C                 -2.21409500    2.48684200    4.61657800
 C                 -2.39275400    2.08434800    3.29784700
 H                  0.44415600    0.23498600    2.93365500
 H                  0.74894000    0.94170800    5.25958500
 H                 -0.95067700    2.39112000    6.35936600
 H                 -2.94696600    3.14164100    5.07789800
 H                 -3.25068500    2.45072800    2.74218800
 C                  1.84907200    2.63312900    1.42300800
 C                  1.48992500    3.98872400    1.42429700
 C                  1.67939800    4.78924600    2.55127700
 C                  2.25806900    4.25339500    3.70157800
 C                  2.64219900    2.91272100    3.71668800
 C                  2.42955900    2.11596700    2.59506300
 H                  1.05367500    4.43974600    0.53760100
 H                  1.37764500    5.83326100    2.52706900
 H                  2.40941700    4.87673200    4.57895300
 H                  3.09640000    2.47991500    4.60401300
 H                  2.71818800    1.07010700    2.64550100
 C                  3.37168400    0.96490600   -0.61830900
 C                  3.52792800    0.35939200   -1.87645400
 C                  4.78089900   -0.03744100   -2.33530900
 C                  5.91327400    0.18747100   -1.55011600
 C                  5.78536600    0.83042200   -0.31879000
 C                  4.52609200    1.21812200    0.13849500
 H                  2.66285500    0.20753700   -2.51376500
 H                  4.87468700   -0.51472700   -3.30712700
 H                  6.89281200   -0.12320400   -1.90455300
 H                  6.66467600    1.02740700    0.28907000
 H                  4.44681000    1.71430400    1.10113300
 C                 -0.24989600   -2.59398900    1.68432500
 C                 -1.08431200   -2.31976400    2.78145700
 C                 -2.17398600   -3.13252600    3.08656400
 C                 -2.45622400   -4.24967800    2.30237300
 C                 -1.64155000   -4.54796900    1.21173100
 C                 -0.55602600   -3.72859800    0.90911600
 H                 -0.90257300   -1.46194100    3.41834400
 H                 -2.80516100   -2.88734500    3.93613200
 H                 -3.30691200   -4.88289900    2.53968600
 H                 -1.85333300   -5.41352300    0.59039800
 H                  0.06325800   -3.98031800    0.05308900
 C                  2.55499800   -1.44758200    2.53539900
 C                  2.19609300   -1.46599800    3.89357000
 C                  3.12821900   -1.16467300    4.88527200
 C                  4.44304200   -0.85231500    4.53488100
 C                  4.82682400   -0.86649100    3.19331000
 C                  3.89117300   -1.16622200    2.20556200
 H                  1.18210700   -1.72248100    4.18782800
 H                  2.82963000   -1.17659700    5.93029200
 H                  5.16829500   -0.60901600    5.30677900
 H                  5.85134400   -0.63604000    2.91338700
 H                  4.20327000   -1.16285600    1.16610700
 N                 -0.54453200   -0.00283700    0.21466500
 N                  0.80312800    0.01241000    0.64583400
132
3-spacer (6-31+g*) N2-v2 4b
 P                  1.57852800    1.54059300    0.10299500
 Si                 1.41846600   -1.51147100    1.12839400
 Si                -2.00853900    0.43371500    1.12981400
 P                 -0.64895100   -0.44994000   -1.38743900
 C                 -1.18270300    1.07541700   -2.15219000
 C                 -0.63271300    2.32553100   -1.71093700
 C                  0.38959000    2.63093400   -0.73454100
 C                  0.68284900    3.97394900   -0.46210300
 C                  0.04402100    5.06231900   -1.07621700
 C                 -0.93317500    4.79950000   -2.00644600
 C                 -1.24899000    3.45597900   -2.30598100
 C                 -2.29484400    3.39459700   -3.25881000
 C                 -2.77445100    2.17180000   -3.66819300
 C                 -2.21296100    1.02370500   -3.08565900
 C                 -1.80748800    5.72425600   -2.80570200
 C                 -2.72470300    4.78711500   -3.63284100
 H                  1.44757700    4.20662300    0.27080600
 H                  0.32129400    6.07381100   -0.79616100
 H                 -3.58528300    2.07961900   -4.38406900
 H                 -2.62022400    0.05173100   -3.35269000
 H                 -1.20256300    6.37750000   -3.44431700
 H                 -2.38157100    6.37840900   -2.14068500
 H                 -2.62102000    4.95383000   -4.71061600
 H                 -3.78253900    4.93682600   -3.39065900
 C                  0.88387700   -0.95753700   -2.20339700
 C                  2.03072000   -1.67959400   -1.70556200
 C                  2.40766100   -1.99048000   -0.36259800
 C                  3.59416500   -2.68377800   -0.12846300
 C                  4.48399200   -3.08675300   -1.14376200
 C                  4.16862400   -2.75691900   -2.44073500
 C                  2.96024700   -2.07004100   -2.70438600
 C                  2.83545300   -1.79606900   -4.08310900
 C                  1.74167900   -1.08798000   -4.52526900
 C                  0.79332400   -0.67752100   -3.57501500
 C                  4.92102600   -2.97607200   -3.72765600
 C                  4.02431400   -2.34217000   -4.82460700
 H                  3.86827700   -2.90168000    0.90173300
 H                  5.40028900   -3.61243600   -0.89040900
 H                  1.60186700   -0.82694000   -5.56978200
 H                 -0.04889900   -0.10278900   -3.94522300
 H                  5.90727800   -2.50063400   -3.68486900
 H                  5.09385800   -4.04291300   -3.90657600
 H                  4.54092400   -1.54341400   -5.36822000
 H                  3.71038800   -3.07716300   -5.57442200
 C                 -1.90413200   -1.71179800   -1.49335300
 C                 -2.93324100   -1.79966700   -0.49705800
 C                 -3.13131600   -0.97666500    0.65298300
 C                 -4.20514200   -1.26514100    1.49268900
 C                 -5.10264500   -2.33662500    1.28509500
 C                 -4.91276200   -3.14722200    0.18829400
 C                 -3.84197300   -2.86387800   -0.68517900
 C                 -3.77483700   -3.79470400   -1.74387800
 C                 -2.77195600   -3.67676700   -2.68249900
 C                 -1.84034800   -2.62886700   -2.53832100
 C                 -5.64893700   -4.36815700   -0.30557600
 C                 -4.88151800   -4.80581400   -1.58685700
 H                 -4.35632900   -0.65228900    2.37889900
 H                 -5.90836800   -2.51035400    1.99323000
 H                 -2.67168400   -4.37401300   -3.50911500
 H                 -1.03093800   -2.55654700   -3.25955200
 H                 -6.69782200   -4.13595200   -0.52133100
 H                 -5.65204800   -5.15769900    0.45408800
 H                 -5.53084000   -4.81998400   -2.46923500
 H                 -4.46723400   -5.81555200   -1.48670300
 C                  2.93541200    1.20458100   -1.02798600
 C                  2.83870900    1.59543700   -2.36864400
 C                  3.88862600    1.32676500   -3.24277700
 C                  5.03287700    0.67667700   -2.78199000
 C                  5.13244600    0.28859700   -1.44491700
 C                  4.08901400    0.55244700   -0.56520200
 H                  1.95021000    2.10304500   -2.72979400
 H                  3.80978700    1.62578200   -4.28337900
 H                  5.85073700    0.47065500   -3.46648500
 H                  6.02068900   -0.22098500   -1.08553100
 H                  4.18198300    0.25168700    0.47265600
 C                  2.28322200    2.39118400    1.51808300
 C                  1.50067100    2.49353400    2.67567300
 C                  2.01555300    3.11197200    3.80767900
 C                  3.30953400    3.63698700    3.78544800
 C                  4.08021900    3.56118900    2.62405700
 C                  3.57059100    2.94533200    1.48345300
 H                  0.50496000    2.06963800    2.70056700
 H                  1.41063900    3.17106600    4.70749700
 H                  3.71759600    4.10922400    4.67450100
 H                  5.08219300    3.97913500    2.60466600
 H                  4.17211400    2.89235300    0.58227200
 C                  2.39366700   -1.49281500    2.71522700
 C                  3.25025800   -0.44926600    3.10152000
 C                  3.93485600   -0.48979000    4.31326400
 C                  3.78111600   -1.58517400    5.16459800
 C                  2.94482900   -2.63842400    4.79497500
 C                  2.25640700   -2.59099500    3.58311700
 H                  3.38095200    0.42207400    2.47118700
 H                  4.58247500    0.33684500    4.59228900
 H                  4.31074500   -1.61647800    6.11310400
 H                  2.82166500   -3.49511500    5.45213600
 H                  1.60002800   -3.41476300    3.31604300
 C                 -0.00880300   -2.71884900    1.23844300
 C                 -0.12327200   -3.68052000    0.21779600
 C                 -1.11157100   -4.66212500    0.25342400
 C                 -2.01803500   -4.69939900    1.31080500
 C                 -1.91583100   -3.76422300    2.33979400
 C                 -0.91835300   -2.79374100    2.30682900
 H                  0.56985300   -3.67245000   -0.61787300
 H                 -1.17866300   -5.38804600   -0.55160300
 H                 -2.79894400   -5.45479200    1.33518200
 H                 -2.61725500   -3.78489600    3.16901600
 H                 -0.85588000   -2.09635700    3.13332900
 C                 -2.76723200    2.04608700    0.57018100
 C                 -2.30295200    3.27538500    1.06571300
 C                 -2.87922200    4.47505300    0.65778200
 C                 -3.94270800    4.46430900   -0.24714100
 C                 -4.42109600    3.25262900   -0.74410700
 C                 -3.83742500    2.05384500   -0.33528100
 H                 -1.48823900    3.29927200    1.78498400
 H                 -2.50221400    5.41739500    1.04589500
 H                 -4.39831100    5.39986000   -0.56111300
 H                 -5.24651000    3.23982900   -1.45109400
 H                 -4.22074300    1.11421100   -0.72545900
 C                 -1.68280000    0.60564800    2.96080500
 C                 -2.71634900    1.21608700    3.69637500
 C                 -2.62640100    1.36706800    5.07965600
 C                 -1.48923200    0.92798600    5.75871100
 C                 -0.44542700    0.33753700    5.04611600
 C                 -0.55017200    0.17764700    3.66722900
 H                 -3.59977600    1.59334600    3.18612700
 H                 -3.44112600    1.83667600    5.62415500
 H                 -1.41391000    1.05335200    6.83556100
 H                  0.45499600    0.00345400    5.55466000
 H                  0.29212900   -0.25755400    3.14692300
 N                  0.79596700    0.16269700    0.72035100
 N                 -0.51885300   -0.00097400    0.21993400
132
3-spacer (6-31+g*) N2-v3 4c
 P                 -0.30573800    0.34014300   -1.41170200
 C                  0.51994500    1.88265900   -1.72481100
 C                  1.86902900    2.18655400   -1.32717700
 C                  2.78528600    1.46408800   -0.49652300
 C                  4.05121500    1.99617400   -0.25488800
 C                  4.49004100    3.23507300   -0.75753700
 C                  3.61803200    3.96681200   -1.52893500
 C                  2.34196800    3.43137100   -1.81124700
 C                  1.59014000    4.32538400   -2.60808500
 C                  0.31237400    3.98425800   -2.99025500
 C                 -0.20256600    2.75999600   -2.53895400
 C                  3.75595700    5.32230000   -2.16879000
 C                  2.39290300    5.56986500   -2.86793700
 H                  4.73349600    1.45202000    0.38915400
 H                  5.48361900    3.59589900   -0.50886400
 H                 -0.30200400    4.63525400   -3.60423100
 H                 -1.21261200    2.49276400   -2.83148500
 H                  4.58883400    5.33496900   -2.88057000
 H                  3.97385200    6.08713700   -1.41562700
 H                  2.50312000    5.75299900   -3.94229500
 H                  1.87599800    6.44248200   -2.45211800
 C                  0.54617200   -0.94752700   -2.24941600
 C                  0.25791800   -2.30529600   -1.92552500
 C                 -0.50843600   -2.78082900   -0.82868000
 C                 -0.78001200   -4.15313000   -0.78489800
 C                 -0.25846300   -5.09150200   -1.70506600
 C                  0.55323300   -4.63782200   -2.72405200
 C                  0.76921200   -3.25076400   -2.83417400
 C                  1.52550000   -2.92235300   -3.97848000
 C                  1.77080900   -1.59396200   -4.27130700
 C                  1.26863900   -0.61325200   -3.39774000
 C                  1.27532800   -5.33872900   -3.84735200
 C                  1.92083700   -4.19317400   -4.68190600
 H                 -1.41978500   -4.53783600    0.00729800
 H                 -0.50137200   -6.14407200   -1.59046300
 H                  2.33870300   -1.29391600   -5.14651600
 H                  1.44474000    0.43315500   -3.62890200
 H                  2.03270300   -6.02534400   -3.45288700
 H                  0.58531000   -5.94121800   -4.44777900
 H                  3.01279000   -4.28222700   -4.71878400
 H                  1.57241100   -4.19371100   -5.72064400
 C                 -2.00493600    0.39167700   -1.91348800
 C                 -2.96661300    1.10840900   -1.13483100
 C                 -2.77212900    1.72361200    0.13384800
 C                 -3.85506000    2.39881700    0.70155500
 C                 -5.13607200    2.47484600    0.10744000
 C                 -5.34329700    1.83583300   -1.09576400
 C                 -4.25544000    1.17336200   -1.70012500
 C                 -4.62175700    0.56144900   -2.91717000
 C                 -3.67240100   -0.14447400   -3.63123900
 C                 -2.36077000   -0.21016600   -3.12054000
 C                 -6.56672700    1.66572600   -1.96134500
 C                 -6.08087900    0.82938400   -3.18153200
 H                 -3.72445600    2.87760100    1.66938200
 H                 -5.93278700    3.00857500    0.61773200
 H                 -3.90863100   -0.63947300   -4.56820900
 H                 -1.60674000   -0.74996100   -3.68612100
 H                 -6.97357000    2.63541800   -2.26786600
 H                 -7.36177900    1.15096700   -1.41053100
 H                 -6.20927000    1.37159600   -4.12520900
 H                 -6.63760600   -0.10881400   -3.28303500
 P                  2.35395400   -0.03361100    0.45313200
 Si                -1.07663100   -1.80955300    0.66159700
 Si                -1.21351100    1.55254300    1.14041100
 C                  2.99596400   -1.47548800   -0.43806000
 C                  2.79366000   -2.72530100    0.16046700
 C                  3.30258600   -3.87237800   -0.43585900
 C                  4.04263200   -3.77161900   -1.61670400
 C                  4.27039300   -2.52383500   -2.19585900
 C                  3.74435900   -1.37144300   -1.61131400
 H                  2.24705100   -2.78940000    1.09459700
 H                  3.13010800   -4.84193100    0.02271000
 H                  4.44376100   -4.66703100   -2.08336000
 H                  4.84654300   -2.44499100   -3.11331800
 H                  3.90900500   -0.40191000   -2.07252300
 C                  3.29553100   -0.09242400    2.00178200
 C                  2.65577700    0.14315500    3.22268300
 C                  3.37410000    0.04882700    4.41188600
 C                  4.72962700   -0.27943700    4.38810900
 C                  5.36405100   -0.53790400    3.17137600
 C                  4.64806100   -0.45885800    1.97969000
 H                  1.59294600    0.35026500    3.23538700
 H                  2.86764600    0.21971300    5.35761700
 H                  5.28834800   -0.35231500    5.31708000
 H                  6.41333400   -0.81779100    3.14962700
 H                  5.13895200   -0.70742900    1.04239200
 C                 -0.26521500   -2.46251700    2.21761800
 C                  0.37811000   -3.71094000    2.19673600
 C                  0.94757000   -4.25191400    3.34981200
 C                  0.88564700   -3.55541800    4.55503100
 C                  0.23697300   -2.32106000    4.59897600
 C                 -0.33404400   -1.78987600    3.44722300
 H                  0.46235400   -4.27294100    1.27279400
 H                  1.44723000   -5.21573100    3.29833100
 H                  1.33749900   -3.97059000    5.45198700
 H                  0.17641900   -1.76331900    5.52956600
 H                 -0.82170400   -0.82896700    3.51101000
 C                 -2.92590300   -1.88262000    0.82058500
 C                 -3.76521900   -1.83715000   -0.30491800
 C                 -5.14531200   -1.95579700   -0.17422600
 C                 -5.71188000   -2.15146600    1.08686300
 C                 -4.89040600   -2.25270500    2.20988200
 C                 -3.50938800   -2.12416300    2.07591400
 H                 -3.33890800   -1.72277200   -1.29545300
 H                 -5.77737800   -1.90576900   -1.05650700
 H                 -6.78983300   -2.24368800    1.19055500
 H                 -5.32315200   -2.43165400    3.19050100
 H                 -2.88314600   -2.21090500    2.95836800
 C                 -0.07412400    3.01871900    1.00293300
 C                  1.18619900    3.10953500    1.61828500
 C                  1.93306000    4.28198800    1.55605200
 C                  1.43054100    5.39635800    0.88415900
 C                  0.17625900    5.33106400    0.27869300
 C                 -0.56787100    4.15408400    0.33937700
 H                  1.60614500    2.25307700    2.12984500
 H                  2.91322200    4.31891800    2.02279900
 H                  2.01678800    6.30965500    0.82755500
 H                 -0.21965300    6.19170200   -0.25359700
 H                 -1.53503700    4.11568800   -0.15542000
 C                 -1.64562500    1.22741500    2.91171300
 C                 -0.76671000    1.59500800    3.94631000
 C                 -1.08896500    1.34680500    5.27725200
 C                 -2.30729700    0.74418800    5.59910500
 C                 -3.21099500    0.41749100    4.58820600
 C                 -2.88394100    0.66368500    3.25667900
 H                  0.17415000    2.08254300    3.71734600
 H                 -0.39207900    1.62499800    6.06301300
 H                 -2.55623200    0.54324000    6.63758000
 H                 -4.16816800   -0.03433600    4.83337000
 H                 -3.59556300    0.40277300    2.48166300
 N                  0.85375800   -0.02656200    1.05715600
 N                 -0.39518300   -0.00419300    0.32660200
133
3-spacer (6-31+g*) NHN 5
 P                  1.87335000    1.48291000   -0.44366600
 Si                 1.99216700   -1.18748900    1.29063200
 Si                -2.29932400    0.41484700    1.45826400
 P                 -0.96589500   -0.57112800   -0.99651900
 C                 -1.36785000    0.91423400   -1.94038700
 C                 -0.77211000    2.18361800   -1.61412900
 C                  0.38779600    2.52396100   -0.81067700
 C                  0.58000800    3.86795100   -0.48145700
 C                 -0.21011100    4.93391700   -0.95486700
 C                 -1.20835800    4.64589100   -1.85029700
 C                 -1.47874200    3.29184500   -2.15323500
 C                 -2.57213700    3.19725900   -3.04697700
 C                 -3.04006600    1.95926200   -3.41699100
 C                 -2.45038700    0.83582500   -2.81133700
 C                 -2.15575900    5.54273400   -2.60052800
 C                 -3.05586900    4.57568100   -3.41337800
 H                  1.42295300    4.13094100    0.14698700
 H                  0.01365600    5.94969300   -0.64165700
 H                 -3.88094600    1.83668600   -4.09333300
 H                 -2.88847100   -0.14036900   -3.00251300
 H                 -1.60857600    6.23684500   -3.24834200
 H                 -2.73958700    6.15478800   -1.90471000
 H                 -2.96733100    4.74575800   -4.49253600
 H                 -4.11492800    4.69337900   -3.16061200
 C                  0.43086100   -1.35390700   -1.83427900
 C                  1.30508100   -2.38061100   -1.32538400
 C                  1.82985300   -2.54780200   -0.00802100
 C                  2.58591900   -3.69379700    0.24956000
 C                  2.91915100   -4.67029400   -0.71489500
 C                  2.55587800   -4.43157700   -2.02030300
 C                  1.77737000   -3.28890400   -2.30716800
 C                  1.60524800   -3.13282200   -3.70087900
 C                  0.93350400   -2.02735600   -4.16433400
 C                  0.32603700   -1.17778900   -3.21767100
 C                  2.86171700   -5.16986300   -3.30101800
 C                  2.31289500   -4.24790900   -4.42617700
 H                  3.00210400   -3.82488100    1.24600900
 H                  3.51135500   -5.53649100   -0.43082900
 H                  0.82930800   -1.81054300   -5.22329600
 H                 -0.28076700   -0.36447100   -3.59979900
 H                  3.93407400   -5.36253200   -3.41182800
 H                  2.36332000   -6.14666400   -3.31004100
 H                  3.12548100   -3.83992000   -5.03962100
 H                  1.63999300   -4.77758900   -5.10914500
 C                 -2.31444100   -1.77677500   -1.03074800
 C                 -3.31582400   -1.83681600    0.00717300
 C                 -3.47948200   -0.99061900    1.15412100
 C                 -4.56384700   -1.21631600    1.99641900
 C                 -5.50210900   -2.25909400    1.81897100
 C                 -5.34723500   -3.09552100    0.73807400
 C                 -4.27216500   -2.86977800   -0.15055300
 C                 -4.28604400   -3.79823200   -1.21490700
 C                 -3.31279800   -3.71673000   -2.18434100
 C                 -2.33728300   -2.70383200   -2.06899500
 C                 -6.15445000   -4.27903800    0.26193600
 C                 -5.44824000   -4.74381700   -1.04366400
 H                 -4.71487100   -0.55363600    2.84486500
 H                 -6.31912900   -2.37947100    2.52556100
 H                 -3.27148000   -4.40850300   -3.02097200
 H                 -1.56365500   -2.66257700   -2.82915600
 H                 -7.19776000   -3.99756000    0.08063800
 H                 -6.16992800   -5.07250200    1.01764100
 H                 -6.11964300   -4.69751400   -1.90854200
 H                 -5.10038300   -5.78053300   -0.97245000
 C                  2.49023200    0.99275400   -2.08011400
 C                  2.14449600    1.69570500   -3.23842400
 C                  2.66995200    1.30793400   -4.47085600
 C                  3.53934600    0.22081900   -4.54886800
 C                  3.88900600   -0.47921300   -3.39202600
 C                  3.37209700   -0.09152200   -2.16044400
 H                  1.46049300    2.53748600   -3.18427200
 H                  2.39288700    1.85233000   -5.36965000
 H                  3.93853000   -0.08834200   -5.51113000
 H                  4.55503800   -1.33557200   -3.45018300
 H                  3.63172200   -0.65193100   -1.26784100
 C                  3.14602200    2.62420900    0.18544200
 C                  3.33056100    2.68746300    1.57141500
 C                  4.31926100    3.51026200    2.10553100
 C                  5.13285000    4.26416400    1.25752300
 C                  4.95730800    4.19391400   -0.12615700
 C                  3.96459500    3.37653700   -0.66373500
 H                  2.71614300    2.06809500    2.21842900
 H                  4.46356400    3.55239300    3.18173700
 H                  5.91022400    4.89914600    1.67402600
 H                  5.59736500    4.77151000   -0.78759600
 H                  3.83303500    3.31987600   -1.74074600
 C                  3.74999700   -1.22937200    1.96394500
 C                  4.74469600   -0.40058400    1.42307100
 C                  6.05788000   -0.43961400    1.89161100
 C                  6.40427600   -1.31576300    2.92135200
 C                  5.42980700   -2.14585300    3.47897700
 C                  4.11880800   -2.09853000    3.00415300
 H                  4.49288200    0.30356600    0.63596500
 H                  6.80720400    0.21824800    1.45766200
 H                  7.42599200   -1.34750600    3.29183300
 H                  5.68982300   -2.82558200    4.28704800
 H                  3.36919200   -2.74192900    3.46058500
 C                  0.82943700   -1.62335000    2.69760800
 C                 -0.28284400   -2.44629300    2.46279500
 C                 -1.16157800   -2.78620000    3.48870900
 C                 -0.92832100   -2.31994300    4.78337200
 C                  0.17857600   -1.51223200    5.04185900
 C                  1.04313300   -1.16456800    4.00497300
 H                 -0.47436000   -2.81563400    1.45835300
 H                 -2.02923200   -3.40652600    3.27713400
 H                 -1.61397800   -2.57641100    5.58739400
 H                  0.35526800   -1.13481100    6.04525600
 H                  1.89417500   -0.52171000    4.21892400
 C                 -3.08382100    1.98103900    0.77978500
 C                 -2.63468400    3.25186000    1.17302200
 C                 -3.25174100    4.40961900    0.70453800
 C                 -4.33821200    4.31754300   -0.16636500
 C                 -4.79258200    3.06459400   -0.57680500
 C                 -4.17081800    1.90962700   -0.10455500
 H                 -1.79743800    3.34161400    1.86022800
 H                 -2.88583700    5.38373800    1.01921800
 H                 -4.82904900    5.21918400   -0.52459500
 H                 -5.63084700    2.98655000   -1.26483700
 H                 -4.54095500    0.93884200   -0.42619300
 C                 -1.67080700    0.83673700    3.16297200
 C                 -2.39800700    0.64577600    4.34458100
 C                 -1.93836100    1.14839700    5.56165700
 C                 -0.74018400    1.85977700    5.61812900
 C                  0.00275100    2.05336000    4.45393300
 C                 -0.45881300    1.54440900    3.24203200
 H                 -3.33106600    0.09018700    4.33175700
 H                 -2.51539500    0.97910400    6.46736700
 H                 -0.38280900    2.25335200    6.56641600
 H                  0.94593100    2.59322700    4.48903500
 H                  0.14729000    1.69786300    2.35185800
 N                  1.68008300    0.33482800    0.60468700
 N                 -0.88747500   -0.12042200    0.56822200
 H                  0.05757800    0.24808800    0.81259400
134
3-spacer (6-31+g*) NHNH 6a
 P                 -2.13916100   -1.06825700   -0.89897000
 Si                -1.97435500    0.54831200    1.82348700
 Si                 2.64270300   -0.88994300    0.97116700
 P                  0.98616600    0.92819000   -0.63738500
 C                  1.20358100   -0.29412000   -1.96779800
 C                  0.42661100   -1.49013400   -2.25091100
 C                 -0.85965400   -1.97855600   -1.79185900
 C                 -1.33066800   -3.22214400   -2.22667800
 C                 -0.64125700   -4.06919500   -3.10267800
 C                  0.55258700   -3.61993900   -3.60560300
 C                  1.05215000   -2.35974400   -3.19493100
 C                  2.25929700   -2.08860400   -3.88490000
 C                  2.89960200   -0.89458800   -3.67599400
 C                  2.36253100   -0.03618500   -2.70907400
 C                  1.48518200   -4.26247200   -4.59295100
 C                  2.61595200   -3.22792300   -4.79627900
 H                 -2.30335800   -3.55679100   -1.88560700
 H                 -1.06695800   -5.02830000   -3.38035200
 H                  3.80855200   -0.61947000   -4.20172500
 H                  2.90498100    0.88125700   -2.51657100
 H                  0.96374900   -4.49728700   -5.52718800
 H                  1.86459600   -5.21061500   -4.19718800
 H                  2.67909800   -2.88495000   -5.83494400
 H                  3.60031500   -3.63395200   -4.54012000
 C                 -0.44966500    1.95428100   -0.95466400
 C                 -1.21320300    2.69617700    0.01144700
 C                 -1.62339400    2.31568300    1.32822800
 C                 -2.24758800    3.28465400    2.12186700
 C                 -2.55972200    4.59171800    1.68590200
 C                 -2.34050800    4.89541400    0.36047200
 C                 -1.69040500    3.94330200   -0.45505800
 C                 -1.64396100    4.36844700   -1.80158100
 C                 -1.08654200    3.53447400   -2.74456600
 C                 -0.45212700    2.35959200   -2.29429400
 C                 -2.69368100    6.10476000   -0.46939100
 C                 -2.32268900    5.70675500   -1.92617000
 H                 -2.59167500    3.00289600    3.11599100
 H                 -3.04176200    5.28955300    2.36471200
 H                 -1.07927400    3.77646200   -3.80251500
 H                  0.10155200    1.77336000   -3.02378100
 H                 -3.75143400    6.36870900   -0.36863700
 H                 -2.11827800    6.97669100   -0.13676300
 H                 -3.21641600    5.61461800   -2.55509400
 H                 -1.67457900    6.44542400   -2.40935800
 C                  2.40035300    2.04485800   -0.62408600
 C                  3.67859200    1.53938700   -0.19754400
 C                  3.97450500    0.25198000    0.34298600
 C                  5.30649800   -0.05551000    0.62226800
 C                  6.38367200    0.83238700    0.39897600
 C                  6.10307500    2.09478700   -0.07797800
 C                  4.76208400    2.42861100   -0.36157000
 C                  4.64121600    3.75514400   -0.82965000
 C                  3.39229500    4.23365400   -1.16170400
 C                  2.28743600    3.35855800   -1.06929700
 C                  6.98450100    3.28156300   -0.38296800
 C                  6.00608700    4.39554000   -0.85848400
 H                  5.53682400   -1.02214500    1.06753000
 H                  7.39808500    0.52075500    0.63252700
 H                  3.23936300    5.25087000   -1.51033300
 H                  1.31817700    3.73708800   -1.37279300
 H                  7.71839900    3.03297500   -1.15784100
 H                  7.55362300    3.58954800    0.50093200
 H                  6.25097200    4.75430500   -1.86428800
 H                  6.03627000    5.27006600   -0.19861800
 C                 -2.78922200    0.18088400   -2.02159100
 C                 -2.54572400    0.06186000   -3.39550300
 C                 -3.11772600    0.97576200   -4.27831100
 C                 -3.92551800    2.00446300   -3.79571000
 C                 -4.16900400    2.12034700   -2.42585500
 C                 -3.61103600    1.20592300   -1.54013600
 H                 -1.91200400   -0.73284400   -3.77602900
 H                 -2.92539600    0.88487300   -5.34336900
 H                 -4.36310200    2.72015700   -4.48582400
 H                 -4.79396200    2.92239000   -2.04429500
 H                 -3.82438100    1.28743600   -0.48130900
 C                 -3.51572400   -2.14768600   -0.47305800
 C                 -3.29276000   -3.15576600    0.47753800
 C                 -4.33664900   -3.98826500    0.85871900
 C                 -5.61017700   -3.80298500    0.31347500
 C                 -5.83442700   -2.79464400   -0.62166700
 C                 -4.78567600   -1.97031700   -1.02841700
 H                 -2.30676700   -3.28513600    0.91476100
 H                 -4.16321800   -4.77007200    1.59248200
 H                 -6.42996600   -4.44376800    0.62559700
 H                 -6.82619900   -2.64579100   -1.03818600
 H                 -4.96108700   -1.19149300   -1.76338700
 C                 -3.81150800    0.33042700    2.09280100
 C                 -4.77202800    1.29416000    1.74968800
 C                 -6.13494400    1.03089800    1.88581100
 C                 -6.56084700   -0.20468500    2.37243000
 C                 -5.61996300   -1.16828700    2.73853100
 C                 -4.26108600   -0.89840600    2.60398300
 H                 -4.46164300    2.26634000    1.37468200
 H                 -6.86221600    1.79009000    1.60996500
 H                 -7.62253000   -0.41481400    2.47209100
 H                 -5.94425900   -2.13066700    3.12416900
 H                 -3.54456800   -1.65934900    2.90031300
 C                 -0.95849600   -0.03868100    3.26756000
 C                 -0.41818500    0.87680900    4.18447900
 C                  0.26471900    0.43319600    5.31532100
 C                  0.42494400   -0.93303600    5.54129900
 C                 -0.08020300   -1.85570900    4.62599600
 C                 -0.76805100   -1.41023300    3.50059400
 H                 -0.52601100    1.94564900    4.01398200
 H                  0.68221600    1.15299700    6.01410500
 H                  0.96434100   -1.27886400    6.41733700
 H                  0.07003100   -2.91959600    4.78575500
 H                 -1.15392800   -2.13956300    2.79246200
 C                  2.49569500   -2.49375300    0.05202600
 C                  1.40711900   -3.34894200    0.29031100
 C                  1.32561700   -4.59086900   -0.33160200
 C                  2.34492900   -5.00514100   -1.19155300
 C                  3.43170600   -4.16806600   -1.43943900
 C                  3.50126100   -2.91597600   -0.82767900
 H                  0.61621900   -3.04637500    0.97254800
 H                  0.47039900   -5.23551100   -0.14896900
 H                  2.28688100   -5.97903600   -1.67027700
 H                  4.22302700   -4.48709100   -2.11238500
 H                  4.34330300   -2.26272400   -1.04219400
 C                  2.93547900   -1.15691400    2.78787500
 C                  3.25501600   -0.06041800    3.60522400
 C                  3.65517900   -0.24798800    4.92543300
 C                  3.74773900   -1.53927600    5.44770400
 C                  3.42467000   -2.63823700    4.65223300
 C                  3.02208200   -2.44719900    3.33078700
 H                  3.21248400    0.95037100    3.20284900
 H                  3.89767300    0.61045300    5.54623900
 H                  4.06791700   -1.68731100    6.47588300
 H                  3.49108200   -3.64431600    5.05832800
 H                  2.78881900   -3.31149500    2.71383600
 N                 -1.50113100   -0.54173200    0.51525000
 N                  1.11340400    0.04757500    0.78599000
 H                 -0.50281800   -0.77692600    0.60883400
 H                  0.89133400    0.58867900    1.62683700