5
CHCL3
  C   -2.95010111204388      0.96030973998814     -0.10158114610405
  Cl  -1.16253733741030      0.95174863788432     -0.14163789707008
  Cl  -3.56519796123848     -0.31100297506002      0.99484283693357
  H   -3.31341978719697      0.74681559015302     -1.10691224686312
  Cl  -3.56522213071364      2.56744154189676      0.38386291948536
32
dba
  C   0.40995653579414      0.76679542424198      1.28295184954139
  O   -0.61491740899960      1.45320481171388      1.23198354233025
  C   1.70024927922249      1.30973378308608      1.75085406809751
  C   0.42906713363802     -0.65324557503942      0.88062341969741
  C   -0.68680804018576     -1.26480699461938      0.43885800115087
  C   1.81043076154876      2.59204089265722      2.14815542272581
  H   2.55106477382231      0.63260672371877      1.75971577075215
  H   1.37774957234353     -1.17907629483504      0.95739355451500
  H   6.10127973897536      5.23518373203902      3.93453838696853
  C   5.23507048354022      4.68976944187238      3.57116443480557
  C   4.00357629965216      5.32831645931152      3.45520519754795
  H   3.90373550092040      6.37494855165237      3.72774825841607
  C   2.89883119242276      4.62620627195794      2.98973704591238
  H   1.93706375963817      5.12491405089274      2.89908296906973
  C   3.00128247058892      3.27164144534734      2.63035675712560
  C   4.25249951860707      2.64105007683202      2.75445523747211
  H   4.36430645792242      1.59489102054846      2.48636207626371
  C   5.35325845915879      3.34378469781331      3.21894120986085
  H   6.31289259372250      2.84277355201620      3.30912733475835
  H   0.90231052071985      3.19420321038927      2.10316189602482
  C   -0.83095531125921     -2.64616591629301      0.01014987567502
  C   -2.09624583842167     -3.08538208844717     -0.41491648433538
  H   -2.92667994839039     -2.38374410647336     -0.41185977174380
  C   -2.29499451654616     -4.39460621593164     -0.83497046404324
  H   -3.28074099395212     -4.71486538835466     -1.15957301143045
  C   -1.23118873714488     -5.29250843217310     -0.83922935223676
  H   -1.38225879966167     -6.31696349347804     -1.16712132473090
  C   0.03242240499341     -4.87162041950898     -0.41997457970951
  H   0.86410553867486     -5.57043959459930     -0.42226155679714
  C   0.23323531082798     -3.56598810214167     -0.00008344112556
  H   1.22285383608277     -3.25730843910890      0.32261359047631
  H   -1.59018681067172     -0.65537846522046      0.39673458777195
24
PhCCPh
  H   -5.12442471593769     -2.60629527017950      0.07937997259514
  C   -4.77849913230338     -1.57689740645445      0.10438368582934
  C   -5.68985622478896     -0.53073919266477     -0.03052055081409
  H   -6.74701095695700     -0.74262615540360     -0.16086069227572
  C   -5.24012678580709      0.78830341549370      0.00235521979815
  H   -5.94668817224524      1.60670492403364     -0.10232948725156
  C   -3.89043121332397      1.06574248947433      0.16861804160362
  H   -3.53638053178190      2.09162472659033      0.19479689283817
  C   -2.96354916165594      0.01589769742224      0.30563809538224
  C   -3.42624509856866     -1.31255879141903      0.27114252873911
  H   -2.71344204651435     -2.12453495424335      0.37642769775851
  H   3.95673099037623     -0.78512900227577      1.20311254453659
  C   3.25023506406027      0.03328417745975      1.09807754124414
  C   1.90063161524684     -0.24413347722825      0.93102392256926
  H   1.54659439791433     -1.27001352178348      0.90457806490650
  C   0.97383451259566      0.80572729043866      0.79356633489402
  C   1.43652603667836      2.13417842535889      0.82837969652392
  H   0.72378559292269      2.94616256979468      0.72273182203520
  C   2.78868511484281      2.39849515244436      0.99592903689248
  H   3.13460413336545      3.42788905482770      1.02118771029755
  C   3.69995632923698      1.35232009185466      1.13129307356587
  H   4.75703892789810      1.56418695235809      1.26224893055567
  C   -1.58589578770590      0.29220811377013      0.47599625561631
  C   -0.40373518969617      0.52943075124657      0.62250980382434
14
PhCCH
  H   -4.94034739526846     -2.67046195845153      0.15223040989547
  C   -4.66473023245379     -1.61984853018425      0.14726838757163
  C   -5.64363887411130     -0.64170972920593     -0.01654980411225
  H   -6.68396911277853     -0.92838668451157     -0.13948204208538
  C   -5.28527149841843      0.70489362685777     -0.02262156665124
  H   -6.04549539070349      1.47015262852834     -0.14996639086981
  C   -3.95673257234000      1.07727655114840      0.13389590428861
  H   -3.67212646371460      2.12480607787126      0.13021034943687
  C   -2.96508453226775      0.09622654789202      0.29956741454426
  C   -3.33299004174705     -1.25942820920131      0.30464257695026
  H   -2.56648831754231     -2.01733909410948      0.43250685140482
  C   -1.60346185087970      0.47132096224842      0.46087874380574
  C   -0.44607452789282      0.78901168604363      0.59814559058195
  H   0.57404447232838      1.06968970026779      0.71940473831525
6
C2F4
  C   -5.17225277072781     -0.40309527771214      0.00009647182708
  C   -3.85424755073311     -0.29410768558381     -0.00006380251425
  F   -3.07154265840700     -0.94030467341306     -0.84718388946605
  F   -3.18765384115389      0.47102796320227      0.84732798576986
  F   -5.83884682389741     -1.16823036666197     -0.84729545392692
  F   -5.95495730690924      0.24310182807864      0.84721686435480
14
NCSeF
  Se  -0.65608344896320      4.03057606768147     -3.00093756919093
  C   -0.80666366329039      4.35270278843932     -1.31656408652401
  N   -0.96408145183389      4.64360552881195     -0.17010997531907
  H   1.03566571858868      2.30320624669268      3.19882988124001
  C   0.38803478557233      3.12099005716800      2.89914049550860
  C   -0.19130962295870      3.94508503506028      3.86324759872197
  H   0.00263045483526      3.77270717055964      4.91710867269969
  C   -1.02232253024356      4.99534820363629      3.48272755340799
  H   -1.48573558083523      5.65243867986520      4.21149007607487
  C   -1.26105265865686      5.20437727501817      2.13800801148398
  F   -2.06037243677401      6.21658024130590      1.75480103120526
  C   -0.69191988151848      4.39079605676326      1.15297205034221
  C   0.14264403108267      3.33763281049505      1.55095646711038
  H   0.58517239060647      2.70506486705562      0.78760177778671
79
bianSi_S1
  H   3.36489934547698      0.19862213318149      1.38513795355756
  C   3.16518956644958      1.21383844361919      1.74463519524903
  H   2.74417656567426      1.14428524687711      2.75362178475479
  H   4.12088963216811      1.74463604013516      1.81695544236193
  H   4.53533078922506      2.94051215442947     -0.11073461869387
  H   5.39575725465788      2.96455461088445     -2.42270356651268
  C   3.93660323446118      2.51409068478659     -0.91122998857013
  C   4.42405479470244      2.52636038201037     -2.21180410795485
  C   2.18643195696894      1.94396905516606      0.81483245917684
  C   2.68860179488467      1.96076790501434     -0.61655287587062
  C   3.67458379090150      1.97373342280266     -3.24284336505790
  H   1.24024155042546      1.39249259342691      0.83749555900438
  H   4.06960623031210      1.98219033264680     -4.25512388028320
  H   1.49234818188097      3.33986070109158      2.32982753323594
  H   0.49986987178239      2.62834283564881     -4.54363622029757
  C   1.90369400321048      3.36738966262194      1.31455149137844
  H   2.82139184493311      3.96640883183541      1.33684775692107
  H   1.94850336752398      2.43408783663441     -5.54882641902188
  C   2.42163436993443      1.40826354348672     -2.99752858708086
  C   1.93693545935809      1.43087013033825     -1.67883218008692
  C   1.11262097459875      1.89867192756352     -5.08395381701927
  H   3.45723355201625     -1.08778622246027     -1.31871541451290
  H   4.26211778278301     -3.39057859689859     -0.90297188792322
  C   1.62390613695005      0.80321207230567     -4.13738528254475
  H   1.18288998618952      3.87436541220737      0.66410323656636
  C   2.74320422904855     -1.86394698773128     -1.05627920576566
  H   0.50321866353745      1.45985132626073     -5.88205230191944
  N   0.64296440255924      0.87910811279524     -1.40566071840940
  C   3.19806550255783     -3.18940480511084     -0.81554803473386
  H   0.74952650715765      0.29924599112190     -3.71157829631118
  C   1.39404929647664     -1.60162330730612     -0.94700622986541
  Si  -0.91763973148542      1.75328826693998     -1.40269419448624
  C   0.51388570306586     -0.44959980709530     -1.09336999808679
  C   2.43386242165983     -0.25256797751816     -4.90105579739313
  H   3.28999684307553      0.19312475690981     -5.41941711553936
  C   2.34524793512512     -4.22107524585705     -0.47756643242782
  H   2.80989237722686     -1.02689733524015     -4.22372412752726
  H   1.80244231810796     -0.73407512903116     -5.65569751321490
  H   -5.00232216440733      0.37558732277189     -4.23431320633032
  H   2.73662502598009     -5.21987574399781     -0.30219282136091
  C   0.52270011126398     -2.67278551773909     -0.59758577896759
  H   -3.67663147352468      1.46176685541987     -3.77790321206763
  C   -0.79200753092572     -0.82919051226428     -0.84423147969388
  C   -3.91310511461020      0.45614247609884     -4.14201831885772
  C   0.94716686329564     -3.97589941535174     -0.35781988903339
  N   -1.68850179323430      0.20157179357191     -0.95990490047043
  H   -3.47826576006846      0.33999952646900     -5.14110478497709
  H   -3.02583582533001      2.64753896003446      1.53134077801153
  C   -0.83516798690456     -2.24947326565124     -0.52138652241333
  H   -4.08863874835494      1.87176515777926      2.72028529484363
  C   -3.07125649701941      1.88134898570902      2.31274808711106
  H   -2.38667475065957      2.16965253254107      3.11826505617291
  C   -3.36116958178952     -0.61553900662991     -3.19160667536031
  C   -3.08155842952884     -0.03004608468935     -0.71716667877075
  C   -0.06282830345160     -4.92106268428338     -0.01821254209562
  C   -3.90292514257959     -0.42247454936209     -1.78752129996095
  H   -3.18236133893645     -2.16641075805099     -4.69910853169706
  C   -1.79445331582374     -3.18315162072521     -0.19079651616984
  H   -2.27286183838925     -0.49648995319782     -3.15589740039434
  C   -3.65233391562062     -2.02676560968192     -3.71939643059253
  H   0.20780813930402     -5.95487642453906      0.18052222029592
  C   -2.68635519958593      0.50461124445538      1.75408021067622
  H   -4.72823405172485     -2.19625743288367     -3.83824827923598
  C   -3.57844772886195      0.12057541803887      0.58854027085111
  C   -1.38186282085627     -4.52087360938930      0.05762361812642
  H   -1.65673731968365      0.57398588590745      1.38696546915625
  H   -2.84662472319031     -2.92123047904091     -0.11711859877912
  C   -5.25897679501399     -0.63196033461958     -1.52762333033632
  C   -2.71065142687515     -0.56693316059145      2.85284634274264
  H   -3.70706587750924     -0.65906329594216      3.29916033551841
  H   -2.00835749611114     -0.30349292994784      3.65135057243645
  H   -3.25946225565448     -2.78952309842989     -3.03866806484414
  C   -4.94130218013361     -0.10073911531321      0.79883787014971
  H   -2.14178419161827     -5.25237531367904      0.31787541300302
  H   -5.91988665030760     -0.92674660301838     -2.33833534414822
  C   -5.77591396158830     -0.46967162027785     -0.24842860367428
  H   -5.35383334289937      0.01778895141842      1.79730698555303
  H   -2.42416491283216     -1.54536038863469      2.45249432200805
  H   -6.83426819982094     -0.63505558077660     -0.06626987151974
87
sibian+2hcch
  Si  9.84981606004546      6.58647576968606     16.40490416078880
  N   8.15965744385663      6.85549532340660     16.11404412048124
  N   6.75745409040110      8.85701628484285     14.31996835892296
  C   7.79556583111008      8.23753206834857     16.46345625579291
  C   6.71151680337277      8.92445067438317     15.58760438596701
  C   5.77344594590194      9.63046616479193     16.48347589213443
  C   6.13758760952603      9.31276632015216     17.80888225646154
  C   7.26093751553008      8.48122923472745     17.88305039370567
  C   7.75080069559935      8.12411000541241     19.11511386369306
  H   8.63973469813252      7.50490250562822     19.21623372588187
  C   7.06650126591822      8.56908754545928     20.27357851316129
  H   7.44459922921369      8.26958313312873     21.24707225287325
  C   5.94914570258958      9.37906930479883     20.20541584723250
  H   5.45528732076583      9.70961417075735     21.11546963200124
  C   5.45070506907503      9.78976393617737     18.94496732809320
  C   4.33952929684631     10.63067208891820     18.69481687848386
  H   3.76465380771817     11.02600921985047     19.52877165597452
  C   3.98743648396494     10.95399903985470     17.39664865380293
  H   3.13463679932287     11.60553815887147     17.22845987033953
  C   4.69115460887636     10.46640457927357     16.27132176490626
  H   4.36962258976264     10.74629456667100     15.27426015198702
  C   7.28135252934113      5.92758292101564     15.46318722944851
  C   6.30912843299100      5.22126331154147     16.20428839141074
  C   5.48074086087962      4.30703695891964     15.54887306214106
  H   4.72436947689031      3.77242938049894     16.11803160203282
  C   5.63256959372017      4.04437845600829     14.19691374210235
  H   4.99005320952123      3.32033321580080     13.70274440824240
  C   6.62063230761978      4.70431450721532     13.48157392989265
  H   6.74216191768227      4.48759368581168     12.42377182297629
  C   7.44852213909124      5.65674362524183     14.07979026826764
  C   6.16505154204987      5.37395632270151     17.70317516818664
  H   6.93712567209017      6.06657730126501     18.03691925585516
  C   6.41658791489791      4.04217751220078     18.42510879066416
  H   6.38972778594399      4.19164530348695     19.51072705460791
  H   7.39735995246424      3.63413840735270     18.15755080474895
  H   5.65687725268193      3.29494565942409     18.17026629310244
  C   4.80107264072514      5.95933378856955     18.09032093647686
  H   4.60688011215484      6.89920586065985     17.56286450374511
  H   4.76273714918390      6.15861686039352     19.16764364876627
  H   3.98962500223502      5.26376595102070     17.84541204245534
  C   8.49835825189502      6.32141182656664     13.20357156573960
  H   8.96694542474009      7.12303971920034     13.78551013594880
  C   9.57618591122016      5.30876470287353     12.78168881718197
  H   10.38018609588847      5.81509856113592     12.23497705499919
  H   9.14688917800100      4.54758683376792     12.11978489734397
  H   10.01136794940754      4.79916586108804     13.64275038296373
  C   7.89558168889576      6.95657288408934     11.94094090681247
  H   8.66973129321849      7.51706865426033     11.40413598287771
  H   7.08404566582615      7.64361119000654     12.18471832933153
  H   7.51237013755225      6.19126513549616     11.25679888112318
  C   5.83343758383950      9.57446539812086     13.52725542333985
  C   6.16329895816242     10.89633389122388     13.14662799789094
  C   5.26719651416604     11.58746397048401     12.33436998392388
  H   5.48896849731346     12.60731284727116     12.03692682515933
  C   4.08080996010324     10.99856365065220     11.90415785978141
  H   3.39068895836583     11.55960410665623     11.28038701579959
  C   3.78923820457592      9.69207763382901     12.26732994715329
  H   2.86403164859603      9.23601004975892     11.92536629005347
  C   4.65948738097328      8.94968846764755     13.07036034725824
  C   7.46866190427926     11.51721655575390     13.61427950828714
  H   7.58881389121217     11.26480333635756     14.67681120093897
  C   8.65707464490017     10.90329119597973     12.85459804139146
  H   8.68583621124744      9.81640592933836     12.97427675483694
  H   9.60268332335143     11.31600574876172     13.22465998485855
  H   8.57689731680032     11.13149682124080     11.78527997912468
  C   7.50353295511868     13.04210476304575     13.50796358638889
  H   8.42319831660077     13.41988573079307     13.96664349989161
  H   6.65225273879941     13.50422458154202     14.01930267916974
  H   7.49935226348334     13.37340883885654     12.46342692314528
  C   4.31042510800423      7.52699961768479     13.46658218779714
  H   5.20798159242532      7.06506201577803     13.89129173259612
  C   3.88736769953640      6.68255521389254     12.25866965500608
  H   4.65719186847550      6.69634687736624     11.47992723226329
  H   2.94992336710305      7.04207376850297     11.82014084875899
  H   3.73424761655925      5.64355696680679     12.56832008489251
  C   3.21904112264249      7.50355659957226     14.54731732978687
  H   3.00445008850887      6.47107465015822     14.84677273823304
  H   2.29166645490466      7.95362217117719     14.17216502675030
  H   3.53001849219820      8.05887002601869     15.43780776382421
  C   10.24858144998522      8.38751377899176     16.42248689407228
  H   11.20757209389010      8.89078135956845     16.48664978010708
  C   9.09056000291147      9.05540776843223     16.42797869422210
  H   8.98959987851078     10.13648077834635     16.51819102954686
  C   10.81074385346736      5.10590974790545     16.07719214259452
  H   11.32446566965665      4.34165046430164     15.49721837787432
  C   10.57540362115054      5.26269995558971     17.39752556521694
  H   10.83536739473294      4.65858273834033     18.26504002446851
83
sibian+1hcch_4+2
  Si  5.13969754110283     13.89143866559070      2.33860039198242
  N   5.88024084545017     14.81100561667789      3.71007399259551
  N   5.47967602926235     15.66731082524141      1.31811158685155
  C   7.06149301122485     15.41796789773331      3.07786857756401
  C   6.43216156068872     16.25918433454106      1.94293130497529
  C   7.04599136233128     17.56834366388905      1.90984802861256
  C   7.91187751462890     17.61585517351143      3.03356996656178
  C   7.92701323588047     16.42485101179408      3.78753988590542
  C   8.70529489586497     16.36403382929097      4.91685139008877
  H   8.74130684525048     15.47094576147140      5.53447646662456
  C   9.46281849929081     17.50738891440148      5.28443958850247
  H   10.07207164144164     17.45673404525490      6.18239106861844
  C   9.44974500802539     18.67407275951300      4.54712537326737
  H   10.04147910760182     19.52922722411391      4.86295460961481
  C   8.65121726258605     18.76276478788668      3.37834003395668
  C   8.49637587740286     19.88638408170367      2.52977920183286
  H   9.04211274031592     20.80101948895676      2.74867798566736
  C   7.65068747660481     19.83734105171879      1.43270565604587
  H   7.55116786667873     20.71803488214498      0.80503844372603
  C   6.90569500306956     18.68513824213210      1.10370590678017
  H   6.24654582319879     18.68477128539227      0.24116119898624
  C   4.85462994657469     16.18090331429010      0.14569991262449
  C   3.54110434960681     16.67105760819959      0.22838322659323
  C   2.93096518374102     17.10916890360174     -0.94873813430277
  H   1.91577372429229     17.49454061883383     -0.91022493419781
  C   3.59832062339478     17.06173983707508     -2.16442667599871
  H   3.10451907824918     17.40263607809832     -3.07008376962738
  C   4.89855993676644     16.57619700218113     -2.22239184626324
  H   5.41094226444535     16.53384373876818     -3.17930553664159
  C   5.55533427810662     16.12594434304224     -1.07647402564284
  C   6.94932644789205     15.53677839843181     -1.19310278346274
  H   7.37782788364105     15.44213328902109     -0.19139292580869
  C   6.86846797542505     14.12013613024923     -1.78141976142282
  H   6.21784270753762     13.48176800566029     -1.17432090304467
  H   7.86394556421604     13.66329745687265     -1.81706552147450
  H   6.46456107972186     14.14729855378995     -2.80017175846226
  C   7.89789290775951     16.42177793589124     -2.01021737262378
  H   7.92841654404566     17.44193221338730     -1.61255990357018
  H   7.60243510393399     16.47396974188640     -3.06345604119097
  H   8.91225047104105     16.01020936998722     -1.97333139779523
  C   2.79086487077116     16.76521008105007      1.54309629370220
  H   3.45218595600916     16.41610133578566      2.34495095552096
  C   1.55033316991210     15.86247824090104      1.53968799743597
  H   1.82655620917138     14.82325682950865      1.33615575219656
  H   0.82926817787616     16.18483071344439      0.77971496499657
  H   1.05388691283029     15.90200874282825      2.51566281140614
  C   2.41069971076763     18.22085145285102      1.84967357626689
  H   3.30201909561279     18.85359981865476      1.92973330089682
  H   1.86249575708195     18.27636772800391      2.79530859423448
  H   1.76747712149192     18.63589395364234      1.06615225350761
  C   5.77006735342505     14.73106995076840      5.11778130266323
  C   6.07120235139789     13.53291676694759      5.80962881966504
  C   5.98797476973144     13.51760608480802      7.20454719729387
  H   6.22889552860851     12.60407233527613      7.74201809498726
  C   5.62044350511861     14.64842207422767      7.91971791052561
  H   5.57204300369701     14.61776444121912      9.00495325015486
  C   5.30125816291799     15.81474690652115      7.23751693573085
  H   4.98569007960943     16.69132906299151      7.79802246036395
  C   5.35799066274989     15.87457094356425      5.84486522151519
  C   4.90561648768242     17.14495109519950      5.15188170663959
  H   5.12591440449558     17.04129078305642      4.08433666400369
  C   3.38344042372803     17.29776458775069      5.29315822319633
  H   2.85894892556832     16.44070258749869      4.85607881287148
  H   3.04293904945837     18.20877695158691      4.78975074649327
  H   3.09812564923721     17.36591916966233      6.34929951916707
  C   5.61904535565213     18.40050997447739      5.66843802608241
  H   6.70626530821795     18.28031776305788      5.64730105988815
  H   5.32418176136508     18.63313132109930      6.69797389129678
  H   5.35632536623623     19.26396855887408      5.04610307389399
  C   6.53141865751244     12.27460489238934      5.09983839735500
  H   6.34902474793249     12.40323629664850      4.02834368355797
  C   5.76152604781619     11.02577366697979      5.54427825002348
  H   4.68121897562922     11.17537743700943      5.44664823096761
  H   5.97635599375142     10.75952744768487      6.58510088570967
  H   6.04714745560596     10.17106274388509      4.92101724006578
  C   8.04386082051602     12.08171044142887      5.27382154915403
  H   8.59498436344506     12.94729535707878      4.89006803276088
  H   8.38420058460093     11.19314387654481      4.72921600767683
  H   8.30034195783524     11.95545417610843      6.33265813466429
  C   6.97282843754602     13.39941109722701      1.80524803457748
  H   7.30972345004806     12.56023728896063      1.20158039370380
  C   7.81236218895955     14.29173197405622      2.32887281313402
  H   8.89287161129044     14.35911825377805      2.20749407732173
83
sibian+1hcch_2+1
  Si  7.23200983152782      4.44833972427568      4.14755177336238
  N   8.38791729713834      5.37039990444989      5.07425268899283
  N   6.47547350881058      3.77517673903845      5.57254056222310
  C   8.16180299235247      5.13878101139313      6.43172342746395
  C   7.13084481445818      4.27070654064412      6.70127360544118
  C   7.01050716704349      4.08392115325266      8.13776150794749
  C   8.03429364572860      4.90506109406582      8.69383858007639
  C   8.77640397572077      5.57197472704284      7.67557108506766
  C   9.79912630925021      6.41277174020332      8.06328248767091
  H   10.39739914499665      6.95995819471096      7.33937930503424
  C   10.06486351856727      6.56604601792087      9.45329410817595
  H   10.87304299763660      7.22898704570851      9.74994614006794
  C   9.34054661077657      5.91227364360555     10.42856220135950
  H   9.57750109924041      6.05826802810373     11.47926448752819
  C   8.27435304188631      5.04160487764000     10.05339472288366
  C   7.42834153606576      4.29729259981340     10.92845405396951
  H   7.56959952949165      4.36193236899022     12.00423448948342
  C   6.43416318506944      3.49803382506514     10.40297519283759
  H   5.79518457589524      2.93586015836300     11.07847227995687
  C   6.20335665803785      3.37593550572156      9.00369763564292
  H   5.40142862619322      2.73579905847994      8.64547762244802
  C   9.24455104796179      6.42405474976707      4.63297759261214
  C   8.74429285109601      7.73879564651596      4.59455059948527
  C   9.60470747923343      8.75801656366011      4.18201963638835
  C   10.91552294662301      8.48168351373002      3.81343459379840
  H   11.57038369709422      9.28775077305640      3.49368858566049
  C   11.38969082812346      7.17677876896702      3.85231963508479
  H   12.41644779691816      6.97076159968725      3.56136895069117
  C   10.56781246450711      6.12589126182905      4.26621447180744
  C   7.31614572771524      8.07119021454948      4.98603831720319
  H   6.80669077199017      7.13794521984419      5.25090071228777
  C   6.54986221514670      8.69760650653593      3.81336009283938
  H   6.56544940057880      8.03855142988567      2.93870718482415
  H   6.98536052388831      9.66025052671318      3.52334862610326
  H   5.50529608834267      8.87255892707850      4.09410662304897
  C   7.27523380174889      8.97877834469622      6.22309932622568
  H   7.80593559092039      8.51937232879961      7.06359994563262
  H   6.23760928692147      9.15726593288862      6.52711000697051
  H   7.73840471756259      9.95006264656348      6.01470827203033
  C   11.11248877939385      4.71168487025450      4.31419232823768
  H   10.32637649849827      4.06348464659947      4.71576783753062
  C   11.45998036898083      4.20936631985512      2.90582453143628
  H   10.58789736011892      4.26020022365045      2.24484592397150
  H   11.80219957110068      3.16918525877607      2.94597148670345
  H   12.25955430270835      4.81136808314360      2.45914712646714
  C   12.32230030730997      4.60735078801617      5.25270100546200
  C   5.22885932691631      3.08487178168836      5.66681950096267
  C   4.07326950899300      3.80626940472929      6.02688864774198
  C   2.86460172081810      3.11443978889069      6.10785212255640
  H   1.95720220527009      3.64975264687418      6.37335998934501
  C   2.80014100870579      1.75164666040946      5.84059239002892
  H   1.84909250362911      1.23022306561767      5.90671845856688
  C   3.94949817355080      1.05661072685057      5.49074484797938
  H   3.88984736575291     -0.01072992928495      5.29419781202841
  C   5.18357950010963      1.70580169370946      5.39948222704290
  C   4.10961110858429      5.30504996966020      6.26774036698370
  H   5.15343751506637      5.60749284021663      6.40036055834299
  C   3.56189217987139      6.05026064317421      5.04078255785107
  H   4.12562846334595      5.79085558147399      4.13794309267476
  H   3.63125548307820      7.13400370005133      5.19024984090377
  H   2.50939970225748      5.79410099593162      4.87104806780700
  C   3.35956262826396      5.71736696547656      7.53958986661011
  H   3.72830273210572      5.16541385717868      8.41052110275020
  H   2.28173901560551      5.54213849182722      7.45229864419118
  H   3.50565469733456      6.78690242103572      7.72573406125915
  C   6.43223689231470      0.91045316646155      5.07188395682737
  H   7.26090774168878      1.61646369289993      4.95558851989859
  C   6.29337172423258      0.13700753874532      3.75509483641897
  H   7.23819735561151     -0.35969084205474      3.50815053056127
  H   6.03289144120837      0.81012917974911      2.93123986980007
  H   5.51877806710105     -0.63500674136613      3.82086262637985
  C   6.78824066079204     -0.02707438185661      6.23478250061637
  H   6.92098223905767      0.53803670384403      7.16385253254122
  H   7.71933136811926     -0.56447713362391      6.02240829526719
  H   5.99735516366754     -0.76840042778917      6.39805062056181
  C   7.39795895721844      3.74004651789192      2.51570135236145
  C   6.53197544329207      4.79231152048755      2.54072546323137
  H   9.24336977846108      9.78258615609044      4.14715634361437
  H   13.16504638281208      5.20385317983184      4.88566690059095
  H   12.65533464238934      3.56609021653658      5.32514954990427
  H   12.06907642364801      4.95723690042588      6.25915471458805
  H   5.93848582720772      5.26364475523923      1.75829163845739
  H   7.72643663051002      3.09154752936459      1.70430416249096
87
si+1hcch_1+2_+1hcch_4+2_int
  Si  9.77291106572004      7.70599755931644     14.14169381680700
  N   8.68983992101306      7.13201386441313     15.38533095728003
  N   6.99515191094702      9.18613330463053     14.08713726416885
  C   8.14443993762758      8.31270179571281     16.09159345445332
  C   6.91421725466861      8.95589989478757     15.33290266418323
  C   5.86437261263821      9.22921812862777     16.31935932771594
  C   6.30626557312373      8.69913204414412     17.55077933766455
  C   7.58384557654315      8.11085386535602     17.48635314945875
  C   8.09420515789856      7.52925268914985     18.62214727096865
  H   9.06001354059866      7.03901286254671     18.62556555568392
  C   7.32201305430414      7.54073198771504     19.81150917551077
  H   7.73512031170324      7.06787918364018     20.69800373360665
  C   6.07478788815649      8.12520674771527     19.87757296806564
  H   5.51014408767390      8.11611228395880     20.80633484428049
  C   5.52236516547874      8.73173715909671     18.72312622753838
  C   4.25337987354072      9.35064310004834     18.61656611768184
  H   3.60897806319710      9.40363089160143     19.49078242171745
  C   3.82753148127262      9.87941334112144     17.41136643659805
  H   2.84901960151991     10.34777927990359     17.35577151197538
  C   4.61809223348825      9.82478048794769     16.24198672637909
  C   8.75521256505297      5.87571971653179     16.06486201405806
  C   9.96057499207743      5.41808619336218     16.65300153028119
  C   9.94865916012532      4.20390576248723     17.34635642469883
  H   10.86828279108555      3.84666013637421     17.80258608951198
  C   8.79059211625469      3.45389357371278     17.48127461014327
  H   8.80475773960284      2.51921504468629     18.03522456631684
  C   7.61589801219986      3.90383890756668     16.89570488560883
  H   6.71210740533979      3.30707253525463     16.98553703262287
  C   7.58013474359537      5.10152359718433     16.18227490719895
  C   11.28536104025203      6.16337504400062     16.58789493263682
  H   11.14982284637018      7.07866282372446     16.00536989701864
  C   12.35672574812111      5.31667523847792     15.88459223937771
  H   13.25175522538097      5.91948052249268     15.69418256925425
  H   11.99009391346009      4.92980563732606     14.93031284938224
  H   12.65407620052784      4.46343596791677     16.50483185644596
  C   11.78867426058078      6.60499968234853     17.97042587252414
  H   11.12039981573770      7.33952615305460     18.42978495357904
  H   12.77547673363390      7.07149680269670     17.87355998334042
  H   11.88421296377484      5.75280105455979     18.65210952038417
  C   6.29193949145483      5.50359516451040     15.49539960110865
  H   6.40431326144365      6.53320491732580     15.14515095603280
  C   6.08430406082835      4.61714443638977     14.25748503293188
  H   5.16692758242862      4.89370231053173     13.72776123552839
  H   6.00393335461442      3.56340285942458     14.54881035536351
  H   6.92646129855055      4.71359109361828     13.56306650134282
  C   5.07429006860633      5.45443936529938     16.42498735452575
  H   4.19791554511221      5.86720107255041     15.91344660734937
  H   5.24817075765367      6.03992286336829     17.33423629257493
  H   4.83044759623269      4.42841996150349     16.72146684233551
  C   6.00758280094146      9.92229520561258     13.39258388809074
  C   6.11018450602863     11.33430033389005     13.38558171676944
  C   5.18608371896349     12.05912953424147     12.63634904580599
  H   5.24404818486187     13.14310074244248     12.62254989868624
  C   4.18932687802480     11.42263212715377     11.90272033515114
  H   3.47857387906576     12.00782242444051     11.32620362583331
  C   4.11277429364455     10.03807591445567     11.91052895942601
  H   3.33434129343589      9.54194182593195     11.33631906018037
  C   5.01387867396570      9.26535259869165     12.64765913445989
  C   7.24119439289571     12.02962727122684     14.11990284038500
  H   7.45970682864495     11.45774957882852     15.02979660563937
  C   8.50727700889298     12.00991123193721     13.24781018336188
  H   8.77627851883803     10.98627205232576     12.96909045952508
  H   9.35326230419598     12.45390240080485     13.78524947233953
  H   8.33874283650519     12.58668946250564     12.33071019124213
  C   6.91192323104317     13.45865729541218     14.55711745343995
  H   7.71476365222842     13.84066308816243     15.19653089975371
  H   5.97446079928144     13.50055736655853     15.12224272796187
  H   6.82792395696966     14.13827966236990     13.70198048581404
  C   4.87746853023668      7.75568659554850     12.65550940835762
  H   5.68396489635846      7.34890496698009     13.27423651483809
  C   5.03757202551084      7.16488931191645     11.24896865900829
  H   5.99278296470170      7.46538136899036     10.80605068953095
  H   4.23320284432442      7.49762661090012     10.58324359238554
  H   5.00691227407383      6.07019934230449     11.29273446271791
  C   3.53751165420207      7.33895580493118     13.27934705578875
  H   3.44593592798286      6.24803124665093     13.31801456848366
  H   2.69717886956528      7.72181634072749     12.68919532415285
  H   3.44077178665682      7.72863662738974     14.29858111050875
  C   10.09819936010888      9.31005632090340     15.01796345077395
  C   9.20828677903686      9.41665128048411     16.01053286728848
  H   9.10003978365358     10.27551990716627     16.67253470501759
  C   10.77817078753213      6.68517987706396     13.05218109133144
  H   11.55627100376799      5.99006378571180     12.74129330482698
  C   9.77603430964331      7.30252370284517     12.38946350029995
  H   9.44808009815626      7.28646672336234     11.35164693023430
  H   10.82690729989972     10.08582942790369     14.80670444407582
  H   4.24300273485708     10.24122811854024     15.31326936765571
84
sibianchcl3
  Si  12.40461284152387      6.27676908010452      9.05088430284025
  Cl  12.29769640116145      5.13607175171079      7.31295588308278
  Cl  14.30796374007525      8.05281710626891      7.51496570078804
  Cl  15.36944577845141      5.68622536314615      9.01506810315899
  N   11.12323026832268      7.43754982802527      9.23671403559207
  N   12.03173881146651      5.41245319863056     10.51312819732125
  C   10.34898401198320      7.02962487933074     10.33107953486238
  C   10.83504751085502      5.94296498625207     11.01478426058959
  C   9.90159985032208      5.56511736041272     12.06466260202329
  C   8.84268887304576      6.51153809452338     11.95726401698231
  C   9.06727827249221      7.42972427821280     10.89175224864900
  C   8.12832590816991      8.41597185489339     10.67329621107451
  H   8.24774975706123      9.15805260586261      9.88830171880063
  C   6.98157373386295      8.46110255021493     11.51390731889935
  H   6.24424690388921      9.23820316887822     11.33273852782453
  C   6.77536898620221      7.56586978566683     12.54350894641571
  H   5.88455448441135      7.63754404277098     13.16215528094245
  C   7.73658439445891      6.54395671069476     12.79618440398334
  C   7.67860375501917      5.54639721748261     13.81287241254336
  H   6.83311250992704      5.51627888888023     14.49523747465858
  C   8.69782419469245      4.62312864835298     13.92606503611889
  H   8.64493315197336      3.86938667185839     14.70669712159256
  C   9.82810244898754      4.61564347474802     13.06227796398361
  H   10.61067636251253      3.87561568692007     13.20776305506576
  C   10.89014901580565      8.72197159707139      8.63940142013900
  C   10.14019444990852      8.81126172913145      7.45489897361135
  C   9.90206837640168     10.08078226282656      6.92183593416229
  H   9.32917963761485     10.17355878594645      6.00303692285258
  C   10.37407466915604     11.22355282416732      7.55200648130250
  H   10.17376996412526     12.20218715487409      7.12446472587757
  C   11.09904641081058     11.11657240245874      8.73216657599633
  H   11.45919245685834     12.01674979275189      9.22309865318068
  C   11.37302403679766      9.87053060945872      9.29699681642039
  C   9.57213058051032      7.59150077359650      6.75686244725628
  H   9.84531202546534      6.70829948974335      7.34182197084664
  C   8.03880757311440      7.64591925646077      6.69769761179240
  H   7.64867673570610      6.73238449351824      6.23556514615381
  H   7.60745878461204      7.73323164811033      7.70052373826543
  H   7.69200837249861      8.49776681255980      6.10194198522412
  C   10.17027533183117      7.43170555548828      5.35261274397972
  H   9.81680147829233      6.50172283108986      4.89368727175332
  H   9.87544053625731      8.26327984435022      4.70235243716776
  H   11.26372990257500      7.40090577332968      5.39216550140795
  C   12.15438699764393      9.79513439883736     10.59536776785797
  H   12.35983760708744      8.74014542334596     10.80379111661586
  C   11.32888307228619     10.33096425395386     11.77472943603720
  H   11.89418154091471     10.22618526060453     12.70777290086401
  H   11.09600729146202     11.39308481256973     11.63572698588818
  H   10.38688478167466      9.78408200826604     11.87950627946486
  C   13.50094059074879     10.52569445204423     10.50288228306723
  H   14.08435981124101     10.35033426678169     11.41375391001188
  H   14.08617912614318     10.18326908198954      9.64312742727219
  H   13.36204620799362     11.60763063308181     10.40306562161562
  C   12.79531013804102      4.49787446724871     11.31435723459246
  C   12.72920554424893      3.11981130832849     11.04889686055452
  C   13.45608420994708      2.25576872567762     11.87202303578071
  H   13.42290061695506      1.18612142208614     11.68294315348411
  C   14.20662541237915      2.73953782933677     12.93434150758150
  H   14.76061441587018      2.05123792712001     13.56674150056844
  C   14.24548181473704      4.10394426647903     13.19238809199632
  H   14.82898116238991      4.47432715636409     14.03101002509796
  C   13.54666416909598      5.00778813391165     12.39147499858681
  C   11.88483629397155      2.54756447859462      9.92757338260778
  H   11.38262706935164      3.37912156004835      9.42493639100432
  C   10.79269551017944      1.61695183984347     10.47406938721705
  H   10.15797417593945      1.26093193937973      9.65509677609577
  H   11.22523850436160      0.74052829344593     10.96962341434106
  H   10.15758862791344      2.13886513914161     11.19770603856816
  C   12.75574968623231      1.82537966357130      8.89112665010086
  H   12.14255788178928      1.49055783649991      8.04703887410981
  H   13.53848904914446      2.48611913301411      8.50501665354377
  H   13.23881052711363      0.94359232612204      9.32748500599055
  C   13.60390210133246      6.48910591990463     12.71522483835273
  H   13.07742113227897      7.02926071686175     11.92159645875409
  C   12.87322320243217      6.79834073714886     14.03033380437705
  H   12.88282467613052      7.87700122601815     14.22359371895683
  H   11.83183365591856      6.46469533916344     13.99126624537585
  H   13.36252937355827      6.29765716277034     14.87368515583417
  C   15.04576688648319      7.01298212663386     12.76219639753477
  H   15.04412504189634      8.10140977121230     12.88945307363982
  H   15.59897390613349      6.58238842995638     13.60383313882854
  H   15.59256994109349      6.77011361871711     11.84499751848244
  C   14.14537291194864      7.01880908469274      8.99188913353784
  H   14.37112104472752      7.66228195845586      9.84700709062449
172
biansi+ncsef
  H   5.04624778196229      2.07378716762901      0.48578134284377
  C   4.61142590480256      3.07878029575326      0.46172629897021
  H   4.46266854040049      3.41343236877096      1.49390891630081
  H   5.33818806825077      3.75733787359594      0.00197932702527
  H   5.35821713488298      3.00788632890318     -2.02528951259164
  H   5.48351233444478      1.87123970967129     -4.20924765566232
  C   4.48948819877484      2.47797186087165     -2.40297692596248
  C   4.56539557728089      1.83131481534758     -3.62939047704206
  C   3.26890166639456      3.09424604546996     -0.27598031902684
  C   3.32131615575290      2.43707635710442     -1.64021485136170
  C   3.47447937878886      1.11835159385782     -4.10364080040450
  H   2.56401571979531      2.51224079691074      0.32981570160361
  H   3.55064734027883      0.59149794776246     -5.05051897941831
  H   2.67967595323620      4.99224129971937      0.60730849022573
  H   0.77244313131284      1.56098029588549     -5.62195240590238
  C   2.74269948640677      4.52984884118849     -0.38373095333046
  H   3.40740081526153      5.13880707880975     -1.00683141320445
  H   1.64969470883475      0.08090939961312     -6.05174053915873
  C   2.27744811477246      1.06121021254306     -3.38512333329165
  C   2.20358990161857      1.75720190485669     -2.16051709985161
  C   0.85798267473370      0.49042627247062     -5.41503194990024
  H   3.51908982656294     -0.31968213173644     -0.42376293276904
  H   4.06561135871100     -2.53458406342438      0.53168466163963
  C   1.13936867428483      0.21624332646256     -3.93050369581260
  H   1.74854550902951      4.56689677727512     -0.84051558092372
  C   2.71296155572865     -0.98106091694174     -0.11686762201478
  H   -0.08026777591388      0.00626159335385     -5.70835165469579
  N   0.98364156137465      1.71810424353081     -1.39150979587374
  C   3.01965903816962     -2.26119186471318      0.42308308365154
  H   0.23213938855723      0.45332286810134     -3.36432894177890
  C   1.38801202830503     -0.62474299679833     -0.25777810004190
  Si  -0.51553654734754      2.61180209384801     -1.69270574409867
  C   0.63823699241690      0.50798467041434     -0.77236754707540
  C   1.42238718472048     -1.28188121173646     -3.72838123165127
  H   2.32800137969366     -1.57508144781208     -4.27242539644556
  C   2.04710902579038     -3.16621704162235      0.79583388077053
  H   1.56232208530617     -1.52862374218867     -2.67264312956591
  H   0.58651040271081     -1.87644528410251     -4.11395276810702
  H   -4.50490255980479      0.50224328838965     -4.99804895302143
  H   2.32527707599239     -4.14016350396801      1.18994435187066
  C   0.39354466196500     -1.55999890397037      0.14727932647998
  H   -3.75185042053846      2.07163903991828     -4.65268911252654
  C   -0.70892932975600      0.27650846228777     -0.63631686652243
  C   -3.55483502938560      1.00180948987713     -4.77866083414986
  C   0.66993166399593     -2.82364321675443      0.65184211605705
  N   -1.53873336398150      1.30493486279060     -1.08551045921912
  H   -2.90764785309362      0.87387851252820     -5.65378874059226
  H   -3.55022261703539      3.83574178299106      1.19549239188867
  C   -0.91804990774255     -1.05590189966502     -0.08259059505110
  H   -4.71232951370773      2.89767188142872      2.14633633943828
  C   -3.64632064838154      3.03150671651160      1.93179724634737
  H   -3.15411849652560      3.34689174355744      2.85712572817034
  C   -2.87099548651585      0.41467756029784     -3.54059661758705
  C   -2.96456858337656      1.12647806086841     -1.07740646479757
  C   -0.45324772465968     -3.64917596525073      0.94974889446688
  C   -3.61859913127088      0.71407781004556     -2.25657632066295
  H   -2.09693696982206     -1.31985147130822     -4.60005965615514
  C   -1.98768392310900     -1.88319103242726      0.19020609899753
  H   -1.88165722784188      0.87407829047647     -3.47554722716438
  C   -2.66243239463400     -1.10050001086022     -3.68716647278764
  H   -0.30113455535584     -4.64780086293730      1.35113580432132
  C   -3.01553423305504      1.72965303270518      1.42135764749581
  H   -3.62660312521023     -1.61902718245836     -3.74803038430028
  C   -3.67392160222531      1.28353754429026      0.13029388469316
  C   -1.72943748623099     -3.18079601794412      0.71241943803689
  H   -1.95964623998076      1.92591461009850      1.21524874180973
  H   -3.01355883587240     -1.56976962992997      0.01641030057135
  C   -4.99570604888906      0.48701530478777     -2.20710156216904
  C   -3.08418462104118      0.65217432294923      2.51312518432531
  H   -4.12307975137198      0.43093636111660      2.78422291371093
  H   -2.56940919865598      1.00617342394385      3.41377868136835
  H   -2.10970267935826     -1.50793085658869     -2.83366474335574
  C   -5.04489276235037      1.01749240323700      0.13278197036798
  H   -2.57816413731203     -3.82316860311643      0.93004641959526
  H   -5.51543395066854      0.16922154016601     -3.10630513808769
  C   -5.70539617202784      0.62854834285140     -1.02319989936233
  H   -5.60487944684793      1.12622112318416      1.05764817120641
  H   -2.60803185490941     -0.27810917040884      2.19172522959363
  H   -6.77433197291033      0.43422434243656     -1.00185239767754
  H   -7.01088165900705      3.82073263046148     -5.15331246005629
  H   -6.81976590564317      4.27758588903324     -2.74518117392191
  C   -6.10653749679729      4.27862830437246     -4.76163672334534
  C   -5.99621185353220      4.53926370097946     -3.40043312811624
  H   -6.78829332119347      5.02693894627471     -0.74177400609799
  H   -5.15540163875347      4.37490621754771     -6.67735373398535
  C   -5.06192353674238      4.59293124936973     -5.61694638696891
  H   -5.93902968879592      7.31671865790008     -1.54762811612346
  C   -5.75518509673306      4.73294625129505     -0.52327869173300
  C   -4.85072921131786      5.13721704021249     -2.87277704910182
  C   -4.94909719266678      7.00807354712168     -1.19039087752892
  H   -5.66578255341757      3.64892748839476     -0.65111496990630
  H   -5.56844971782277      4.96724080032027      0.52902396050113
  C   -4.75947818610573      5.49576639566157     -1.39802310017234
  H   -3.17611653780006      3.94368360838994     -7.64556730992813
  C   -3.88189478547509      5.16791383604466     -5.13687258894563
  H   -4.87879064223649      7.25165515100779     -0.12428665804301
  H   -4.19642946997201      7.59455505009335     -1.72216243633289
  H   -3.98294637798896      6.33678592551343     -7.68201799506453
  C   -3.79790067819765      5.44724260746753     -3.75771248875540
  C   -2.38570400340537      4.19804713429179     -6.93078016693807
  H   -2.22010060786835      3.33237219255534     -6.28479355314586
  C   -2.75410402086371      5.44904756844408     -6.11782458616112
  C   -3.10360633868176      6.59530817957115     -7.08016195182945
  H   -5.18833593270068      8.02676917510362     -4.38665192241974
  H   -3.74808748240738      5.24064538334293     -1.05255786403477
  H   -3.31610931949272      7.52350858820021     -6.54536978176057
  H   -1.46956205707077      4.38319474606433     -7.50282759131136
  N   -2.62447053520989      6.08624172076180     -3.23573737094584
  C   -4.41091804939835      8.77964313105497     -4.48644873973461
  H   -5.76767778765502     10.25217591776652     -5.29406509343431
  H   -2.26748154741834      6.77573628195856     -7.76531864632489
  H   -1.86792333837774      5.75291666092792     -5.54784815062881
  Si  -1.13913419136744      5.32625720056584     -2.68516660558698
  C   -4.73535200667946     10.05975350639671     -5.01515645035626
  C   -2.34131639078487      7.40989703038546     -3.58851775833240
  C   -3.10302823969992      8.52343924241567     -4.13176216820490
  H   0.04985182981732      7.93841028211881      1.75647321343324
  C   -3.79489323298948     11.05335926830833     -5.19393496207420
  H   1.10503575026173      6.67597001250997      1.09834990072428
  C   -1.03442763420116      7.78983374611815     -3.40532019977397
  H   -0.47896297689741      7.64322092873842     -0.59895224166648
  C   0.86849468160049      7.74258300797776      1.05631217435889
  N   -0.20949892676596      6.80522082337635     -2.86185201068055
  C   -2.14458123501380      9.56202115428355     -4.30847394327233
  H   -4.08416251353632     12.01510556951301     -5.60954899451470
  C   0.45096044695193      8.16827268702449     -0.35710482309566
  C   -2.43644638152760     10.81439322647161     -4.83136040024684
  H   -0.58638599242761      9.93095820550098      0.37129067641414
  C   -0.84783346179885      9.15052455761845     -3.88649653709605
  H   2.51937233741765      4.13185449279307     -4.22888210801033
  H   1.74368288227379      8.30302223386726      1.40330961155731
  H   0.75410474612740      5.81423049219438     -4.83236041242524
  C   1.16459643387449      7.10233163490918     -2.58416610785097
  C   0.16864120730541      9.67887660832739     -0.38186442767770
  C   1.49184249381948      7.78489451880662     -1.39449014532533
  H   2.29687397764638      4.30911328034318     -5.97795972251589
  C   2.63204396705825      4.82358032417373     -5.07003162493792
  C   1.81044962044246      6.10046801974377     -4.85520276740642
  H   -0.19912669798668     10.00520686357189     -1.35804280641272
  C   -1.34456555240695     11.72315613855846     -4.95581162081810
  C   2.14615780044905      6.77460707344895     -3.53844603561738
  C   0.19298261726415     10.04556109399515     -4.02156905864022
  H   1.07919246466733     10.24574283275815     -0.15270087304756
  H   3.69848265891104      5.04702210959389     -5.18702551006416
  H   -1.51080098267362     12.71834032124205     -5.36006441741232
  C   2.82659431170511      8.14019049893418     -1.18919850317873
  C   -0.08068757281919     11.33181859656753     -4.56442395384493
  H   1.70039566899532      6.60008656978003     -6.96791039071179
  C   1.98864480346698      7.07968659091570     -6.02560975885702
  H   1.20642757403816      9.79597587927435     -3.71853000127517
  H   3.10266569338518      8.67593876875255     -0.28516660060041
  C   3.46946090450095      7.13812393299449     -3.27743111159116
  H   1.36767034751497      7.97144781719321     -5.88889921788833
  C   3.80831789040732      7.82158977372189     -2.11811937383727
  H   0.74498763729762     12.03062456288397     -4.66651631782123
  H   3.03294001176995      7.40129857413626     -6.11332411634155
  H   4.24154115302688      6.89718243538936     -4.00318848453114
  H   4.84121075610663      8.10690661334947     -1.93686716691832
  Se  -0.64513145007710      3.39424731069154     -3.84746636240819
  C   -0.91651363105950      4.38988221483443     -1.04563573454907
  N   -1.01288266335618      5.00820147035148      0.07601675133524
  H   1.11763504472626      2.14188112065887      3.00897176347517
  C   0.46882783002355      2.99877331771130      2.85402339414813
  C   -0.01599242567365      3.72073437969087      3.94489236777606
  H   0.24886495912597      3.42786525573460      4.95630004409182
  C   -0.83872816637218      4.82575533967721      3.74344484576338
  H   -1.23722861564178      5.40184401346321      4.57235056186348
  C   -1.16231700100299      5.18774367182022      2.45010020437798
  F   -1.98528926214114      6.23579342064431      2.26615140855341
  C   -0.69769428665090      4.48528359170477      1.32529568095463
  C   0.13040867846222      3.37713444232999      1.56430856875845
  H   0.54187864483814      2.83139216696054      0.72229647900172
93
sibian+1NCSeF
  H   -6.58726869341627      3.62775947489451     -5.62357997275445
  H   -6.50671599155824      3.77311003533597     -3.16617422498396
  C   -5.74290096490900      4.10992276455225     -5.13865687256094
  C   -5.69626369078163      4.19535432065505     -3.75126026251014
  H   -6.50292566334304      4.10259652534512     -1.00197570635057
  H   -4.73572586564118      4.52326236932605     -6.98333747973656
  C   -4.70404897882750      4.62246916667619     -5.90170534288417
  H   -5.97589500718585      6.59045665392026     -1.42603258234426
  C   -5.43296782559108      3.91526731916633     -0.85717390165826
  C   -4.62451014615734      4.81375279045703     -3.10839710738624
  C   -4.93798527831930      6.36615687898985     -1.15298102941133
  H   -5.21368493744489      2.89387661289824     -1.18513745902065
  H   -5.23436140908782      3.98030345545232      0.21792931163521
  C   -4.57392138932849      4.94109564332072     -1.59764562513448
  H   -2.31028628836131      3.88502515800806     -7.35563610555617
  C   -3.60507889831795      5.24360339899485     -5.30208245139974
  H   -4.84204632459257      6.46390934321035     -0.06515747952851
  H   -4.29301546563805      7.11381057401793     -1.62320334205559
  H   -3.53608940396369      6.09360582715104     -8.03090845595697
  C   -3.58969519556335      5.34967786305373     -3.89967657728453
  C   -1.67291940871205      4.50254302813851     -6.71214040325890
  H   -1.30045834294045      3.87742455281249     -5.89323430396963
  C   -2.44975486846244      5.71169855426498     -6.16934461266959
  C   -2.90707813489244      6.62857780404833     -7.31081473050862
  H   -5.11180766586241      7.87264340727158     -4.44384223958271
  H   -3.53380730785967      4.75381771837358     -1.29667257512710
  H   -3.47362446984945      7.48308643473002     -6.92700217856237
  H   -0.81573107971958      4.84171759438301     -7.30533939760935
  N   -2.50746519045205      6.03088896059421     -3.25563018188873
  C   -4.38284368199608      8.67877378440838     -4.44925094835784
  H   -5.78896366072151     10.11313053614591     -5.24180696269208
  H   -2.03492455168354      7.01092495366229     -7.85261253960449
  H   -1.76087654284516      6.29266290939581     -5.54848634948596
  Si  -1.03715277258144      5.36302397468946     -2.56075675632707
  C   -4.76341359507342      9.96858751956149     -4.91326123132639
  C   -2.28031010754210      7.38661362276977     -3.51776040716269
  C   -3.08274841834618      8.48521866037123     -4.03091162065801
  H   0.87733822662704      7.27925361277115      1.67422776159271
  C   -3.88435320848986     11.03094049218121     -4.96874128216572
  H   1.49244505007456      6.04320400079482      0.54873758846000
  C   -0.99818327609968      7.82337543864207     -3.27876351403487
  H   -0.00232690001065      7.71923075656669     -0.59284037881262
  C   1.51523247996769      7.10962299558218      0.79876036001797
  N   -0.12273708994840      6.84163920505639     -2.81221069691797
  C   -2.18770655692774      9.59169400781806     -4.08573466984746
  H   -4.21535728148952     11.99856971814637     -5.33695865278240
  C   1.04286487131837      7.96977171330867     -0.38253501103566
  C   -2.53378720318452     10.85476096320831     -4.54588694035489
  H   0.45476705047587      9.65200996765186      0.85457973114368
  C   -0.88614242767477      9.23022357206657     -3.63291447447075
  H   2.45014726540173      4.26923346250152     -4.96170332596509
  H   2.54295377647178      7.36375756174458      1.08163011388504
  H   0.46719426069975      5.79791605534253     -4.91077370150854
  C   1.28660356052066      7.08350615907883     -2.77318178707203
  C   1.08806147295219      9.46004257944154     -0.01882365898497
  C   1.85701945267667      7.66074430596053     -1.62459355549260
  H   1.72919111700242      4.55949134185401     -6.55561404821986
  C   2.27352192461594      5.02949288237998     -5.72935488350702
  C   1.45396967487250      6.19652564877712     -5.16916626572409
  H   0.72570284815323     10.07854185577489     -0.84585332702660
  C   -1.49768558858213     11.83484021853952     -4.55826749656250
  C   2.06282161586334      6.78498536333529     -3.91074582970722
  C   0.10352660696004     10.19074104289678     -3.67157666229039
  H   2.10659913033158      9.77991929152264      0.22794912590705
  H   3.24247700594722      5.36086967895014     -6.11873504003469
  H   -1.70834736231503     12.84261914283973     -4.90679872119242
  C   3.22426212551724      7.94571863369072     -1.63653400417053
  C   -0.22907912054097     11.49390022087341     -4.13654156026233
  H   0.77520481674184      6.86951342939395     -7.12269843349690
  C   1.25462197589939      7.28907722600756     -6.23073978002567
  H   1.12368222888967      9.97478108395461     -3.36580602675952
  H   3.68536033475135      8.39244503277229     -0.75953106756518
  C   3.42417416978097      7.09218747437109     -3.87619882855922
  H   0.62621303014718      8.10206243218059     -5.85165910150538
  C   4.00180103260685      7.66956296835098     -2.75269121856215
  H   0.55585666091052     12.24482544965025     -4.16017227348552
  H   2.21947035467200      7.71588293249357     -6.53028774472914
  H   4.04160241660117      6.88145559068321     -4.74485144565025
  H   5.06316228983202      7.90256331295611     -2.74694559578713
  Se  -0.33599267576772      3.35613046621632     -2.74476214359638
  C   -1.31907192384941      5.35417653872375     -0.64513462629174
  N   -1.30872777534825      5.27879712387501      0.51875099116029
  H   -0.33109412624063      2.59622397257923      4.04239694007820
  C   -0.69097169013514      3.55311474099428      3.67954094918900
  C   -1.07165194630952      4.54707643019589      4.58184997175127
  H   -1.00782756619624      4.36201284773847      5.64947301565143
  C   -1.53434875658756      5.78179711829646      4.13378311255175
  H   -1.83203732213213      6.56692657354597      4.82086283771863
  C   -1.61045468047788      6.00640112369980      2.77400049593551
  F   -2.04376958662805      7.18526805117291      2.30692455547056
  C   -1.23372158137368      5.01937546451391      1.85656868824415
  C   -0.76852913959415      3.78096946121397      2.31514328244414
  H   -0.47685946399665      3.02895042187851      1.58910547450924
111
sibiandba
  Si  7.52615222827983      9.09522802972998     12.91894689511542
  O   8.48770991100902      9.40406235941363     11.56487382740837
  N   5.87328319327454      9.60189546589401     12.69909851459568
  N   7.83476501249552     10.26540604515740     14.17824961435405
  C   5.68635704309006     10.78859879640855     13.40995731436113
  C   6.74759422812500     11.14827231600903     14.20529527777296
  C   6.49843757460063     12.45477496005033     14.79312702381341
  C   5.20828790120714     12.82443985833235     14.31521540320224
  C   4.66983102484126     11.82971415083594     13.44881786930943
  C   3.41389669277758     12.04029441904911     12.91920326333532
  H   2.93776910108475     11.31512584122118     12.26462480574490
  C   2.72805645542455     13.24225413777766     13.25084214476763
  H   1.74139607161495     13.40346689931158     12.82527108143504
  C   3.26353283366667     14.20067343987389     14.08640553371292
  H   2.70579353097764     15.10633860992651     14.31047901747199
  C   4.55490477657890     14.00061991153887     14.65719816185556
  C   5.25318041174834     14.88763263961404     15.52905036938623
  H   4.79616811895221     15.82810303521684     15.82575911866356
  C   6.50890591786678     14.54704330471496     15.98830952746272
  H   7.03253167064354     15.23010409399478     16.65156141977626
  C   7.15362241624920     13.32849986981891     15.63549550839180
  H   8.13580787961144     13.10275413671455     16.04251345546493
  C   4.80504916960319      8.97717283377117     11.98433710804290
  C   3.98129097954824      8.05394794022298     12.66107969978574
  C   2.91304212959077      7.49202808535440     11.96048924908591
  H   2.25749418349327      6.78277577774214     12.45683740050516
  C   2.67521085522332      7.82407425210796     10.63151318415296
  H   1.83781852483424      7.37611909715199     10.10339239324093
  C   3.51024529289094      8.71751952282997      9.97570419260722
  H   3.32314051989060      8.95870915833011      8.93266341766883
  C   4.58895555367716      9.31171913823724     10.63629203429146
  C   4.22276828847711      7.69863003697734     14.11762446811324
  H   5.28820852427745      7.85971713060231     14.32724310903927
  C   3.91061445238887      6.23339622555243     14.43854484765577
  H   4.39083654329423      5.55369932376237     13.72629362597417
  H   2.83334283644804      6.03486186198679     14.42396443532309
  H   4.27401572707903      5.99251404116799     15.44337346059275
  C   3.42764449776002      8.62799489783816     15.04854250373200
  H   3.67500595884520      9.67941309254210     14.87504881948525
  H   3.64540836749098      8.39182437221831     16.09662117246003
  H   2.35117838934452      8.49865297543053     14.88342021958144
  C   5.49665173889121     10.26876103408879      9.88747773483720
  H   6.21383337647185     10.68635246138672     10.60118910437213
  C   6.29520841899894      9.51748065059526      8.81172388881977
  H   6.85910911136007      8.68639439406165      9.24797826794377
  H   7.00830718303113     10.19215256969149      8.32462613891926
  H   5.62965594686832      9.11107129401984      8.04112234475621
  C   4.71886040862342     11.43995018336091      9.27349791579704
  H   4.16174664951150     11.98939531347819     10.03933676462920
  H   4.00837834868140     11.09727430837512      8.51302409347771
  H   5.41279473474579     12.13663585869585      8.79040016414953
  C   8.81557164213581     10.30306891539445     15.21954058092354
  C   8.44734682223435      9.89270981350657     16.51729306777242
  C   9.41823209646190      9.93401356342916     17.51836937550471
  H   9.15927552824205      9.61995855267693     18.52608877197910
  C   10.71602876685648     10.34873376085914     17.24442977101464
  H   11.46163638189239     10.35841796561521     18.03494666560339
  C   11.05665710465808     10.75978303810130     15.96320600607107
  H   12.06895393565551     11.09972314005468     15.76061287657277
  C   10.11237183556894     10.76569913756261     14.93273635205341
  C   7.05071467577180      9.39787305976989     16.85355964552961
  H   6.47926465407071      9.32764794901554     15.92164704031588
  C   7.08203946947834      7.99867407656372     17.48132725668400
  H   7.63936208056860      7.29663290233206     16.85701605452027
  H   6.05968252912954      7.62034049907373     17.59905798998640
  H   7.54561901042411      8.01595006713088     18.47416362631602
  C   6.31330664313482     10.37830418095537     17.77813605500286
  H   6.23488426315860     11.37281718557378     17.33016854508607
  H   6.83639013465236     10.47370476748428     18.73701401885161
  H   5.30039748840451     10.01230616499506     17.98157859710413
  C   10.50098618139444     11.29846792626425     13.56609937971735
  H   9.61098759100187     11.28046440062320     12.93070308063793
  C   11.56829067335189     10.42225483442992     12.89699173802404
  H   11.22218596077385      9.38940362897909     12.78201853645963
  H   12.49397413729691     10.40816919210064     13.48410522422437
  H   11.80448444194094     10.80749431258362     11.89863191756994
  C   10.97298036301338     12.75697053872947     13.65857025485948
  H   10.21000558182787     13.38794650553485     14.12696809034151
  H   11.17544731350286     13.15058335449538     12.65621941833054
  H   11.89403614827027     12.84412671609496     14.24559066850305
  C   7.86648171818167      7.22581596728047     12.94281330403090
  H   6.90044737523002      6.74602934028229     12.70958525834637
  C   8.79506447691545      7.10426266100335     11.75943118399309
  H   9.22629466761425      6.14989367282203     11.47352634779195
  C   9.07630238225212      8.24646240198162     11.09320905499006
  C   9.93419312978924      8.37437576294178      9.94618848916472
  H   10.39153274773803      7.44671511350131      9.61028753477090
  C   10.16156091434589      9.54713729583604      9.32056825631378
  H   9.65970224489648     10.43073152177390      9.71131487275288
  C   11.01211732635571      9.76872247798114      8.16039765169546
  C   11.10258751844648     11.06846835250643      7.63372497078446
  H   10.53863641521927     11.86897735555530      8.10681707278301
  C   11.89526910154690     11.34159502271952      6.52552204323709
  H   11.94831806831547     12.35462655039388      6.13663908928022
  C   12.61872657680637     10.32034865454973      5.91589838184976
  H   13.23945982542283     10.52951308782159      5.04954850334950
  C   12.54140868358758      9.02395600634731      6.42761944608756
  H   13.10458686031942      8.22213062028043      5.95804672331221
  C   11.75113831285739      8.74914321458931      7.53372890427959
  H   11.70896713384550      7.73303678399651      7.91445381651068
  C   8.41959751543040      6.57216468984865     14.18807133938411
  C   9.63618613411263      6.99447717551275     14.73362106753873
  H   10.16504288634360      7.83264090331790     14.28601150728812
  C   10.17958662400812      6.35360004431319     15.84098661986307
  H   11.12049620269128      6.70431540848804     16.25599634627964
  C   9.51924491878529      5.27005584741626     16.41811514560230
  H   9.94481067681713      4.76707958270675     17.28172466215755
  C   8.30971432850785      4.83917348565000     15.88141505790764
  H   7.78667145885502      3.99499310374716     16.32245287284743
  C   7.76378958288353      5.48776548027047     14.77577832507261
  H   6.82178824970516      5.14322466041749     14.35608427904797
107
sibianphcch
  Si  9.74957040598201      6.44795455084033     16.61068243278939
  N   8.13540564579646      6.88742244887578     16.16915163460522
  N   6.88486796215725      9.01036260036926     14.31529275850097
  C   7.87600362880482      8.31343139104204     16.47480557833762
  C   6.79067446147326      8.99736513048686     15.58365408923736
  C   5.75771354682629      9.57374759267925     16.47171048000943
  C   6.10433457501954      9.24070379075972     17.79775828340773
  C   7.31400497352741      8.54290830544853     17.88366350568912
  C   7.83542750420279      8.25201031153695     19.11980193342525
  H   8.79836757392201      7.75849829960725     19.22641258173003
  C   7.09767783617457      8.61692942649606     20.27296706401058
  H   7.50321535186217      8.36870853492128     21.24994420020098
  C   5.89888855369387      9.29929827230521     20.19415452868849
  H   5.36928907548242      9.58380174823500     21.09966955112337
  C   5.37304077209329      9.65913393911457     18.92912710599023
  C   4.21069979111597     10.42542867705647     18.67307491533488
  H   3.59628798635134     10.76709061449779     19.50252853742816
  C   3.87189585947748     10.76123866324096     17.37513566324145
  H   2.98619441637997     11.36553688470984     17.20070425603309
  C   4.63705517027407     10.35652543412619     16.25690931038407
  H   4.33072843890033     10.66111543244622     15.26291264097805
  C   7.24444769237852      5.98897198555671     15.50082312742003
  C   6.26273083440165      5.27975012705232     16.22534291973322
  C   5.46681082051550      4.34614459629876     15.55634749151812
  H   4.70331932329606      3.80432892378996     16.10898089213464
  C   5.66401242022314      4.06856754176187     14.21320078411396
  H   5.04852799961809      3.32620422508639     13.71166469247702
  C   6.66019604394957      4.73560821693089     13.51500786830415
  H   6.81685727239210      4.50529681387074     12.46467763598668
  C   7.45450079984305      5.70725261626164     14.12564091519853
  C   6.08205954379900      5.44026268579389     17.72023657353030
  H   6.83424967113585      6.14925971124139     18.07004722362321
  C   6.33656585734312      4.11379229824558     18.45214930379738
  H   6.29573691381230      4.26776751233628     19.53679607085983
  H   7.32489964720533      3.71343029310985     18.20271400111328
  H   5.58576636188360      3.35990790828097     18.19030619669086
  C   4.69756203408377      5.99997845436309     18.07124479088846
  H   4.50434080971170      6.94197173029453     17.54790292035321
  H   4.62299594204133      6.18574401712960     19.14904992032430
  H   3.90609873578379      5.29337065826061     17.79440824376611
  C   8.52360679879230      6.38518117684797     13.28264999058412
  H   8.94430673425422      7.20626746488683     13.87250895124490
  C   9.64918771333024      5.40095541559189     12.92339255786662
  H   10.43436261215631      5.91616764430789     12.35789576664836
  H   9.26224548984449      4.58783112851765     12.29790599984841
  H   10.09915133842086      4.95914359447923     13.81430578472414
  C   7.95319437142894      6.98358600851517     11.98844154689671
  H   8.73134744781425      7.55742224210008     11.47225862891691
  H   7.11467680167313      7.65275227740177     12.18959788917636
  H   7.61650796840048      6.19832637750828     11.30207147330302
  C   5.89489050602925      9.65722731305058     13.53187018719336
  C   6.17822184387897     10.95938213219208     13.05386522874353
  C   5.20690521861097     11.61308950971569     12.29912140452118
  H   5.39400127875385     12.62072148041122     11.94305675487800
  C   3.99469533317050     11.00160914433777     11.99434615816738
  H   3.24582926648235     11.53323773449221     11.41400490464722
  C   3.76062694662130      9.70328830824222     12.41736290646124
  H   2.82343906558000      9.21852409396007     12.15720527167982
  C   4.69993527382357      8.99940556134298     13.17724591508315
  C   7.52727732158724     11.59934207611488     13.32765213011709
  H   7.80230364076218     11.38609196408443     14.36787825240123
  C   8.59364369722513     10.95652466078396     12.42395704226011
  H   8.66177079212069      9.87893408712014     12.59979745757827
  H   9.57592132405575     11.40072452952458     12.61912407726537
  H   8.34185858448636     11.12103732566897     11.36935598898024
  C   7.54076587557676     13.11893127481922     13.15759404684114
  H   8.51426540487222     13.50873276413699     13.47057106832677
  H   6.76975953245258     13.60192579681738     13.76816415073606
  H   7.38994264483245     13.41486652391303     12.11297441422637
  C   4.38757505553278      7.56951462650770     13.58396962145718
  H   5.27586553173496      7.14422396356826     14.05978089981350
  C   4.06350590676479      6.71088256142208     12.35206230245827
  H   4.88675553479741      6.72749604313950     11.63080561140732
  H   3.15857689575276      7.06591362622699     11.84695208969975
  H   3.89605178102532      5.67248419452554     12.65436363640347
  C   3.23008271284754      7.49311721816247     14.59072841782025
  H   3.06609514872446      6.45179961265000     14.89121794979131
  H   2.30055490004584      7.87056661959979     14.14750612849268
  H   3.43834748849188      8.07705727855614     15.49184590869007
  C   10.32281114972964      8.19348640172063     16.57989480020214
  H   11.32756623512213      8.59112790874856     16.68277055318740
  C   9.26081346770010      9.01247408017403     16.44425512686146
  C   9.39776477688557     10.48040007952251     16.35962887994780
  C   8.60534603487128     11.38313650382586     17.08293553625903
  H   7.84550928547893     11.02133852802164     17.76509829183165
  C   8.81138344721530     12.75420801809614     16.96868223583459
  H   8.19220901879869     13.43505135421861     17.54609085741233
  C   9.80528585985498     13.25348107511227     16.13249998010859
  H   9.95798354755948     14.32519532991628     16.04219785831638
  C   10.59890537757327     12.36716369152173     15.40880788019896
  H   11.37159720478943     12.74358854224831     14.74405506342082
  C   10.39745347024726     10.99790680100355     15.52106780917448
  H   10.99891914386523     10.31036615663490     14.93325166860894
  C   10.55804473352564      4.86830122304184     16.36303960298999
  H   11.00228484279639      4.03504076252443     15.82037196056454
  C   10.23816677421543      5.05940351261821     17.67007795464873
  C   10.35743064104785      4.26164817700669     18.88293050587139
  C   9.65343612135642      4.62704473632866     20.03788940132062
  H   9.02008457012930      5.50969653198405     20.00964764631090
  C   9.74258869086260      3.86038954900751     21.19400063371012
  H   9.18467307033325      4.14930446124370     22.08036376735755
  C   10.54925918462057      2.72496053981908     21.21664455685216
  H   10.62538593938585      2.12868778443664     22.12156510047834
  C   11.26138816647129      2.35535366189647     20.07512142090005
  H   11.89304840734638      1.47147633757517     20.09224488801538
  C   11.16362850870684      3.11383275918078     18.91641091034402
  H   11.71686213901554      2.82610203192311     18.02576954319995
107
sibianphcch_2+1_isomer1
  Si  10.67797386306943      6.42155472079371     17.54396854956893
  N   9.08120943090119      6.60626669858653     16.89630905896759
  N   7.72721606993934      8.39305498279498     14.79817861525131
  C   8.60602928262390      7.99846088285892     17.08169401011810
  C   7.53904971377581      8.48975456121661     16.05213239680731
  C   6.38883779547164      9.03733215783811     16.80230940824885
  C   6.63458315674566      8.81927681301097     18.17362223700090
  C   7.88510383531193      8.23926590266293     18.41602626400466
  C   8.30131475125859      8.06043760045145     19.71233222331399
  H   9.27996453732528      7.64645504980805     19.94495089476420
  C   7.42648600724084      8.42678231692904     20.76491342660222
  H   7.75138355213650      8.26733999074622     21.78928987526766
  C   6.19156966165495      9.00015696297061     20.53106791010133
  H   5.55531363972259      9.29044962307125     21.36311428243422
  C   5.76423454015076      9.23732756991605     19.20208512946420
  C   4.57457804007744      9.88459203841969     18.78968024832832
  H   3.85739313569050     10.21999273641117     19.53487106328399
  C   4.33732548265240     10.11322662999505     17.44666674788903
  H   3.42787490431929     10.62886117641855     17.15155833910714
  C   5.23575936376568      9.70707958175746     16.43307976194275
  H   5.00306717065711      9.92169990790272     15.39646327585452
  C   8.34780095213261      5.55431154247552     16.25859609431554
  C   7.42737585469503      4.77012379822141     16.98628612355109
  C   6.78034683341981      3.71087228597156     16.34384809659765
  H   6.06051631823362      3.11285597212991     16.89712056484898
  C   7.07026488939391      3.38568049324195     15.02876575858834
  H   6.57138026017822      2.54762153829929     14.54907329316768
  C   8.01252038707486      4.12829451500905     14.33201897008191
  H   8.24832185017695      3.85814853210368     13.30646035315624
  C   8.65443162694265      5.22194359504337     14.91406488070113
  C   7.15838421871100      4.98858656900174     18.45985653239522
  H   7.81078203681589      5.79401871958133     18.79831363675741
  C   7.51939118182297      3.74322941585003     19.28235945519508
  H   7.41518665298805      3.95730826038219     20.35238349674144
  H   8.55374357926287      3.43649626956908     19.09178521665583
  H   6.86452465645686      2.89747730996363     19.04441046725671
  C   5.70672573733619      5.41219748154477     18.71561512558367
  H   5.44560109739231      6.29974730398973     18.13030790379487
  H   5.55639981779375      5.64424399568558     19.77640146517188
  H   5.00903766298777      4.61146859315968     18.44292211278647
  C   9.69338492817988      5.96079735179020     14.08912139152466
  H   9.95650678529978      6.87883499359938     14.62447821566948
  C   10.95474314160280      5.09779853500357     13.93590041636212
  H   11.74952044095564      5.66465007973149     13.43645098873898
  H   10.74315604124852      4.20748548973362     13.33145462948797
  H   11.32814605460159      4.76140013024279     14.90459133413624
  C   9.17623588582883      6.36037400220843     12.70101076695146
  H   9.92587997241419      6.97690757675404     12.19185175326034
  H   8.25075599562873      6.93625622309151     12.76698354324840
  H   8.99692871739698      5.48133154180946     12.07167192466423
  C   6.74572547189700      8.86787789605612     13.89132070810392
  C   6.93825235493838     10.14782564575446     13.31796615844102
  C   5.97627337230340     10.62731560727864     12.43216477720783
  H   6.09356506967291     11.61456647660124     11.99770844562065
  C   4.85941609597096      9.86784125470054     12.09738193413248
  H   4.11425192325118     10.26488732978440     11.41379823990196
  C   4.71498526495441      8.59552124363618     12.62717749194664
  H   3.85187284491148      7.99735179557740     12.34737003863577
  C   5.65193135406239      8.06155664886630     13.51696200672246
  C   8.18122412417057     10.95455116353413     13.64845073566844
  H   8.36282983974048     10.86733697723026     14.72683157776941
  C   9.39748566584351     10.35614909128228     12.92107510547111
  H   9.55845761056688      9.31459164213593     13.21388779723639
  H   10.30222437162508     10.92595316716150     13.15996259829934
  H   9.24175218714761     10.39085596234379     11.83609820688947
  C   8.05940697915226     12.44512426994705     13.32991636704833
  H   8.94875633753106     12.96512822203001     13.69917087049772
  H   7.18198171841752     12.89215889750024     13.81025151355920
  H   7.99374798763135     12.62744834985014     12.25105310186407
  C   5.44717658979892      6.65093997666256     14.04232276283828
  H   6.34766457158505      6.35166086226726     14.58638745985291
  C   5.25676304090857      5.65539270602838     12.88891272581001
  H   6.09566848443905      5.69895015875388     12.18640145602821
  H   4.33430165333547      5.85473239967991     12.33238310693684
  H   5.19666068508497      4.63674344338599     13.28448577720714
  C   4.26122293498061      6.56111287460950     15.01459650346418
  H   4.16029164397189      5.53489428592868     15.38653781806671
  H   3.32428293881808      6.83961165191108     14.51696244474884
  H   4.39808946314675      7.22103398812270     15.87590582928928
  C   11.02009857869188      8.22178198689671     17.43203879633721
  C   9.88408990725751      8.87956961242185     17.12888869066903
  C   9.84540817879492     10.34316633214658     16.93339149036637
  C   8.88844737991752     11.18781309425488     17.51342717719572
  H   8.11957650807733     10.78213401447996     18.15933008563832
  C   8.93620358466977     12.56186351168669     17.30140698541361
  H   8.18952566878318     13.19817279564816     17.76828726962115
  C   9.93433141780031     13.12205431291241     16.51003133208328
  H   9.96380837557493     14.19507632106854     16.34325893539241
  C   10.89254036136089     12.29414888048443     15.93081476168308
  H   11.67237771305285     12.71699243406691     15.30331386843664
  C   10.84836738415844     10.92207059116096     16.13983533619279
  H   11.58073291645898     10.27613973966396     15.66393265707694
  C   11.76809728871159      4.97655038249106     17.57079687199257
  C   11.19030278158804      5.21518275920779     18.77604893348345
  C   12.70537491991465      3.96995775488161     17.08286937502355
  C   12.69201805865956      2.67198682838782     17.61209518341754
  H   11.95291865383503      2.41427000086530     18.36656541036033
  C   13.60305362781028      1.72169551950510     17.16739425082993
  H   13.57763163309683      0.71545585100318     17.57643240343556
  C   14.54731434919736      2.05668680239593     16.19795285680513
  H   15.25988916135453      1.31313658106142     15.85235969991704
  C   14.57155901324479      3.34616116622543     15.66989500476364
  H   15.30672937930300      3.61119607706456     14.91519485037274
  C   13.65013950137128      4.29337957749010     16.10044421488961
  H   13.65857936987558      5.29836181015264     15.68664661950203
  H   11.28623132283863      4.70899576347171     19.73578863575382
  H   11.95049572671370      8.75651138315731     17.59590483853794
107
sibianphcch_4+2_isomer1_2+1_isomer1
  Si  10.66867612429063      6.42237677860024     17.29099218035092
  N   8.99873269812942      6.49625413840342     16.82973974602642
  N   7.64271190120770      8.18078337892965     14.69292521325323
  C   8.49353757314164      7.87181711171339     16.97904752475601
  C   7.44232484080579      8.34829283703675     15.93642271227632
  C   6.35659667828473      9.04192591810920     16.65959120863376
  C   6.62651373412242      8.92363069956756     18.03929269914310
  C   7.81182826815845      8.22945455183107     18.30832287609724
  C   8.23006206774944      8.09598808006146     19.60948211964162
  H   9.16721708384403      7.60220678861522     19.85840240516104
  C   7.41156766119405      8.61248715313192     20.64391003678268
  H   7.73400909514349      8.48579937858150     21.67365350229005
  C   6.23354845407116      9.28643267891071     20.38482952368805
  H   5.63755017837360      9.68321453149181     21.20255816890053
  C   5.80962793458581      9.47847900319451     19.04738319932978
  C   4.66223490465830     10.18014665144580     18.60607926709440
  H   3.98849568091354     10.62338936755408     19.33534170334361
  C   4.40462396327247     10.31405135722534     17.25345746185291
  H   3.52541573714371     10.86732091426566     16.93578210837377
  C   5.24107703565270      9.75687406772008     16.25952165284605
  H   4.99323635071790      9.89509015841040     15.21298323082903
  C   8.20680399287471      5.42565463753089     16.29684983162742
  C   7.26418605018119      4.75540659413539     17.10649023229022
  C   6.48013872474167      3.74302714072443     16.54719667991856
  H   5.74299129032587      3.23945804072761     17.16727927224375
  C   6.65464547845665      3.34639116724227     15.23131255685972
  H   6.04388710611026      2.55160627671631     14.81118534957517
  C   7.63483837960017      3.95500513390458     14.46197294794657
  H   7.79014049536675      3.62020834759454     13.44016489512917
  C   8.41857045689329      4.99720426568715     14.96142704853923
  C   7.11949160452385      5.03357976678062     18.58738295580920
  H   7.84307644585436      5.80537324553889     18.84802928970212
  C   7.47654305795299      3.78994945199292     19.41517039072064
  H   7.45510896147526      4.03166016627681     20.48420805601701
  H   8.48020000941296      3.43008497386266     19.16349652882090
  H   6.76874393768820      2.97158070536031     19.24149725982927
  C   5.71993527237630      5.54726040546736     18.94485441511938
  H   5.45377834706341      6.42321489706078     18.34399335447605
  H   5.67599196101504      5.83212683931659     20.00230338401927
  H   4.96065722099141      4.77601389583862     18.77042324727456
  C   9.50758973492023      5.54940856182197     14.05915934833865
  H   9.93623530534379      6.43544748855703     14.54006102464550
  C   10.60996957549312      4.49173175730475     13.88284611134746
  H   11.45926342190340      4.90784920146630     13.32890459861860
  H   10.22645044407080      3.63330959015313     13.31893010983099
  H   10.97581964323200      4.12546410954490     14.84455743114691
  C   8.99468235291563      5.97504693715752     12.67670149919562
  H   9.80847229692039      6.44438626738682     12.11203672827686
  H   8.17474973789223      6.69119769809012     12.75243772590868
  H   8.65020498387747      5.11186151403739     12.09609794264511
  C   6.73626581236077      8.71148646316233     13.74675204865716
  C   7.08283104378729      9.93397884123275     13.13266791812615
  C   6.19353371078972     10.48877732106901     12.21404828050560
  H   6.43082257689055     11.44081401740196     11.74772604189397
  C   5.00765480521007      9.84165749975126     11.88258894881641
  H   4.32138303329006     10.29140670197204     11.17061573744995
  C   4.71982215368224      8.60436416640391     12.44393891791255
  H   3.80746885050492      8.08789992601586     12.15675894188704
  C   5.57612648523057      8.00600612499798     13.37100808926868
  C   8.37554569826553     10.63849302113787     13.50440310622509
  H   9.05560999553661      9.87307485288808     13.90173737330552
  C   9.06397457035359     11.29284418237569     12.30196986247486
  H   9.18851669455051     10.58101708756907     11.47939863192046
  H   10.05471625429803     11.65729008577360     12.59466594409955
  H   8.49757879058286     12.15265893225708     11.92805793252294
  C   8.13989973494819     11.67518073103866     14.61414981329579
  H   9.08411422729554     12.15226343372549     14.90313889668701
  H   7.69744406223408     11.21916082349227     15.50538877125284
  H   7.45561125974618     12.45724149490846     14.26364401788274
  C   5.23875530586693      6.63629742690792     13.93472911914196
  H   6.08738696394020      6.29502514017827     14.53681366705064
  C   5.03449686200496      5.61439730994084     12.80752743162605
  H   5.91022264136872      5.57055853991825     12.15206208988014
  H   4.16068040327800      5.86369153707141     12.19515949005674
  H   4.87540834256171      4.61780751023202     13.23220338780418
  C   4.00289914431067      6.67315405292136     14.84557822335716
  H   3.80359331659671      5.67308038186790     15.24795938594106
  H   3.11524106886256      6.99893845006956     14.28987073982500
  H   4.14643760625311      7.35583200519646     15.68830831050101
  C   9.70220691522810      8.79753828594335     16.93942183217849
  C   10.91920835261377      8.25891942261305     17.12408749144756
  C   12.17756860577566      9.01098358646354     17.16978310721061
  C   13.28601064146810      8.49626241308624     17.85847085734538
  H   13.20352626085270      7.53619538624590     18.36129376202882
  C   14.48167755070690      9.20452140415215     17.91504683042867
  H   15.32612582175056      8.79054531237788     18.45904625880253
  C   14.59922864989812     10.43519607268937     17.27508179003856
  H   15.53489803108715     10.98556324121415     17.31374705792599
  C   13.51023449290334     10.95073018726822     16.57267654720296
  H   13.59811835106514     11.90273523039178     16.05628791602268
  C   12.31496371540414     10.24635668835585     16.51623571109321
  H   11.48188382863875     10.64452087721830     15.94244538561752
  C   11.89532739752640      5.09501138708076     17.21454256795843
  C   11.39151121844394      5.26566715574186     18.46435045992760
  C   12.92572876041745      4.23678977570432     16.64267458587206
  C   13.20124344374491      2.97891681239194     17.19595865660617
  H   12.61008524315643      2.62752527212729     18.03802717915678
  C   14.20983126028236      2.18406652137596     16.66528104478393
  H   14.40991147546485      1.20570912865027     17.09337996831091
  C   14.96462993518096      2.63967173891450     15.58497834511092
  H   15.75411043619041      2.01786629014603     15.17230011835411
  C   14.70137609906748      3.89185941070342     15.03239226418669
  H   15.28803921875739      4.24985129916642     14.19101918331350
  C   13.68124943629218      4.68072120573751     15.54992903863722
  H   13.46086475918699      5.65436308874130     15.11948807369195
  H   11.62710223015492      4.78552700186827     19.41330910661940
  H   9.49635156277184      9.86602272385430     16.88016827873155
107
sibianphcch_4+2_isomer1_2+1_isomer2
  Si  10.76370604691427      6.49726577493863     16.97231767465236
  N   9.06701923653251      6.57620693862475     16.63687693017200
  N   7.56029540088708      8.26278690983007     14.59633289712469
  C   8.57029037895604      7.95086416141515     16.81651786697543
  C   7.44073010549700      8.41330858940047     15.85232526654327
  C   6.38745993791304      9.07180163199141     16.65299241440538
  C   6.75962713715827      8.96284352319261     18.00934784807529
  C   7.98121672365766      8.30431173283258     18.19029699106742
  C   8.50225193399763      8.19376125396758     19.45579166318033
  H   9.47511607480032      7.73945173019899     19.62953680274964
  C   7.74902319050831      8.68906613954180     20.54854494557692
  H   8.15360375603507      8.58011830249218     21.55101726701859
  C   6.53306351883483      9.32265267040277     20.37743096891463
  H   5.98799483154072      9.70425216996496     21.23685161863552
  C   6.00402081561879      9.49599652997218     19.07518549720617
  C   4.80569522093612     10.16033567863202     18.71986412563430
  H   4.17405201073103     10.58474123323690     19.49649011538126
  C   4.44489601031460     10.28219689607567     17.38989079749016
  H   3.52749471962272     10.80654497226904     17.13799784252564
  C   5.22371075408727      9.75104619384527     16.33661639104193
  H   4.89588064111119      9.87968136424997     15.31107914757557
  C   8.26489601198277      5.49923451838228     16.13656788449316
  C   7.38360587908991      4.80477765675639     16.99277673105031
  C   6.60176582123099      3.76985142832798     16.47321798640614
  H   5.91104725761502      3.24587055135258     17.12887770423607
  C   6.72143772067190      3.37757305154323     15.14963408829811
  H   6.11363110722958      2.56478500479866     14.76079775867772
  C   7.64148121735002      4.01508187872497     14.33021191882471
  H   7.75101403073059      3.68659241993416     13.30032277954054
  C   8.41973524729230      5.07906940551990     14.79019849368846
  C   7.30260072536028      5.08856479338429     18.47786723166807
  H   8.02783921092943      5.87155392890653     18.70262330243845
  C   7.70641204198580      3.85383213676534     19.29744506789421
  H   7.73302712433634      4.10377446946923     20.36463772394332
  H   8.70041345482564      3.49752858377690     19.00605127654508
  H   6.99610799181473      3.03023574970608     19.16348949820143
  C   5.91336042421991      5.58959264795797     18.89172335755897
  H   5.61197676010108      6.45863433216826     18.29782634166459
  H   5.91046693391780      5.87988137722480     19.94872482482582
  H   5.15638483698166      4.80859282969854     18.75388613995682
  C   9.43025652536659      5.67959316827418     13.82746336691982
  H   9.85496320622409      6.57536427988312     14.29354174103024
  C   10.56175493319660      4.67324128285291     13.55397327224878
  H   11.35258851824049      5.14072028406613     12.95566973001809
  H   10.17810858164284      3.81261236180651     12.99361862842010
  H   11.00155996263110      4.30221233188606     14.48152305594105
  C   8.80895444432475      6.10364334123004     12.48881749624135
  H   9.55702626559232      6.63160949779243     11.88642905437556
  H   7.95579543533204      6.76811770372010     12.63199718302675
  H   8.47772205682046      5.23313620356694     11.91117904989797
  C   6.58081941843904      8.77807617678188     13.71679617013108
  C   6.85566409691279     10.01523048512118     13.09529195169584
  C   5.89575297962308     10.55377827226874     12.24025654315532
  H   6.07726054410171     11.51590483064636     11.76949772906628
  C   4.70956052304832      9.87697810725480     11.97597019623197
  H   3.96830834813218     10.31386066520728     11.31277380894541
  C   4.49121717801363      8.62661877387114     12.53973236123089
  H   3.57774336385074      8.08746803502867     12.30187944932805
  C   5.41939032497594      8.04352323101737     13.40541369127089
  C   8.15110736017199     10.74915912056273     13.39132294645180
  H   8.87421163290888      9.99864250093578     13.73705709512106
  C   8.74655321248389     11.42886421472091     12.15389576407819
  H   8.83971651544580     10.72509675353233     11.32023499292665
  H   9.74331973284138     11.81770158869595     12.38861555112319
  H   8.13682453976237     12.27564055238977     11.82016221579518
  C   7.96212133950006     11.77098697295293     14.52354057249708
  H   8.91252547034196     12.26435369458978     14.75909972000006
  H   7.58466940430246     11.29747514449948     15.43539135473970
  H   7.24096720576149     12.54099595230075     14.22395300200698
  C   5.15675870651942      6.65909643398086     13.97245782003665
  H   6.05339982192824      6.33390116125492     14.51056076598547
  C   4.90458845304843      5.64355551197973     12.84868235602503
  H   5.73480016286020      5.63231228071075     12.13522906048393
  H   3.98436967279260      5.87255797522387     12.29957611262994
  H   4.80401294497953      4.63858143829810     13.27132313400758
  C   3.98348215216746      6.65150545918986     14.96323869100407
  H   3.83659145571949      5.64157120773950     15.36335537969368
  H   3.05357836641518      6.96078716792173     14.47071069842257
  H   4.16252700304915      7.32713042173752     15.80490173811064
  C   9.77676810278994      8.87442488590749     16.70448109504414
  C   11.00270032859354      8.33753659147607     16.82891713698267
  C   12.25761695109536      9.09459149961658     16.89123071344402
  C   13.45891148268228      8.49617077266851     16.48359707803010
  H   13.44574234229087      7.46959547983303     16.12562052196357
  C   14.65564432011023      9.20336140633421     16.51833468205298
  H   15.57407154748361      8.72339830166231     16.19195383736315
  C   14.67868529073779     10.51994435341558     16.97077814365507
  H   15.61399672736431     11.07135110959915     17.00321502824974
  C   13.49424112593452     11.12226796653138     17.39326173339302
  H   13.50617229297223     12.14422682267363     17.76223106604037
  C   12.29769272503931     10.41784789244423     17.35871036231125
  H   11.38543333200516     10.88884419187696     17.71497893991761
  C   11.58769135973984      5.31692024464231     18.07291799967436
  C   11.89004933122675      5.11796464279393     16.76302518288979
  C   11.92573879979795      4.64665629863437     19.32008821930260
  C   12.97806899455250      3.72074745085915     19.38259515740572
  H   13.55916071985883      3.51471748100334     18.48713515003321
  C   13.28132008002555      3.07962796043107     20.57609953001219
  H   14.10247000300376      2.36926516800236     20.61594253543585
  C   12.53233268205290      3.34375246877531     21.72334568746627
  H   12.76921258725595      2.83827811157299     22.65532849088273
  C   11.48284761716725      4.25843592979219     21.67213900114904
  H   10.89721776176629      4.46511985230992     22.56353621695004
  C   11.18729832729791      4.91123053106849     20.48095185641888
  H   10.36871684316207      5.62420669068378     20.43042945414842
  H   12.49159358728993      4.37316433613938     16.24413345932631
  H   9.57066855585063      9.94210198998802     16.63201124644719
93
sibian+1phcch_2+1
  Si  7.27786527510828      4.48753151348173      4.21451231537867
  N   8.35642832370877      5.48360742220406      5.15930996177880
  N   6.56391965304061      3.74426909509583      5.63024663826176
  C   8.18670135543440      5.17557366544118      6.50754301071315
  C   7.22081139773168      4.23083415515418      6.76393564053710
  C   7.14640925072975      3.98408119342461      8.19432886686303
  C   8.12272698301781      4.85356807645369      8.76142073765799
  C   8.79373986644009      5.60828694330985      7.75596727122286
  C   9.75731613603453      6.51094424041128      8.15575558117172
  H   10.29988517696461      7.12507441346395      7.44185871861905
  C   10.03810957713300      6.63563431560679      9.54550711738516
  H   10.80004477882904      7.34695470769586      9.85218186114822
  C   9.38431748673187      5.89501886614214     10.50861337180610
  H   9.63084873622618      6.02174516475271     11.55964081767948
  C   8.37771292143132      4.96147037306310     10.12106891701801
  C   7.60197108933592      4.13055764548437     10.98317591731799
  H   7.75765121049349      4.16939430370235     12.05819170169107
  C   6.65532284689179      3.28260530940222     10.44636053201739
  H   6.06894119611275      2.65552259715231     11.11236092064811
  C   6.40564287695418      3.19401794077551      9.04774895924490
  H   5.63940223942555      2.51640409659296      8.68052364326645
  C   9.21186790518232      6.53988236421164      4.72433339217688
  C   8.67925187118495      7.83476640725098      4.59054576146660
  C   9.53138593218000      8.85661797491317      4.16648793847566
  H   9.14272680318685      9.86552383853256      4.05442628205026
  C   10.86815422802339      8.60228913010321      3.88774888104068
  H   11.51695251343871      9.40972776098327      3.55918276225548
  C   11.37679864160743      7.31708716172535      4.02738210943766
  H   12.42341236066898      7.12814336829443      3.80355500661269
  C   10.56236522439492      6.26368911666296      4.44859467005354
  C   7.22585107448356      8.14390001853362      4.89682864466990
  H   6.74009743939710      7.21676552647935      5.22044526890868
  C   6.48703940503705      8.63749981531213      3.64544616681005
  H   6.55440808228190      7.90379163447945      2.83447287851236
  H   6.90527931635018      9.58403465971394      3.28448014413343
  H   5.42713698121406      8.80126399177426      3.87020603852092
  C   7.10164348059971      9.14764037462691      6.05115606202305
  H   7.61440159966847      8.77957690266939      6.94647955447872
  H   6.04659452688711      9.30810059078984      6.30018127550917
  H   7.53574933125355     10.11784631678602      5.78389815613244
  C   11.13857991457142      4.86669932863660      4.57850877313125
  H   10.36232394380870      4.21867279161997      4.99901415780058
  C   11.51596782532464      4.30799776649138      3.19882949635003
  H   10.65210934432958      4.31277416731388      2.52560638009625
  H   11.87733612197794      3.27747629279156      3.28979233845928
  H   12.30982875611777      4.90679021853902      2.73773388601002
  C   12.33867443620912      4.83139194799841      5.53387747631667
  H   12.06933442031094      5.22577376283212      6.51928939294244
  H   13.17656842667960      5.42177404837501      5.14656852717853
  H   12.68758683572725      3.80070995598610      5.66119325407220
  C   5.26467614592958      3.15337820479496      5.69148531689507
  C   4.17997934236144      3.91094721352020      6.18461909245655
  C   2.91872878037054      3.31479704226876      6.20515546294560
  H   2.06764516981842      3.88041648028333      6.57411948016987
  C   2.72662836060580      2.01794912141828      5.74263819983651
  H   1.73437539694347      1.57561254326361      5.76175704401710
  C   3.80292434293985      1.29111721367759      5.25464942252175
  H   3.64657641147511      0.27588592211899      4.89918993674751
  C   5.08793409697174      1.83915865938591      5.22245340578879
  C   4.33087318183785      5.35776348438390      6.62891515983173
  H   5.39407345303262      5.56910336448266      6.77619283193029
  C   3.82607027185677      6.31236333892810      5.53665459338873
  H   4.39699210795718      6.18872888111834      4.61050621855186
  H   3.93314450558135      7.35334516464823      5.86340373566554
  H   2.76825757499992      6.12913120196963      5.31309513577133
  C   3.63201414045468      5.63848113888444      7.96455456768997
  H   3.96179177675974      4.93594646754603      8.73687920680812
  H   2.54219089680693      5.56884093823258      7.87752920257099
  H   3.87148273216651      6.65298276653013      8.30122253111597
  C   6.24497539470770      0.99773636661048      4.71781884928097
  H   7.14860551751489      1.61557362333539      4.74144762234846
  C   6.02552652895672      0.54515773747813      3.26804797795209
  H   6.90768326514445      0.00829781242152      2.90137067890919
  H   5.84789936046274      1.40348891672908      2.61147945240320
  H   5.16541339217761     -0.12879872513118      3.18623165442601
  C   6.48656243427392     -0.20463525366097      5.64164940992056
  H   6.66859011016566      0.12248395961959      6.67101392948919
  H   7.35777265600531     -0.77638817090366      5.30281759951188
  H   5.62172131106281     -0.87779105098463      5.64745245192092
  C   7.58574918918962      3.86778277174746      2.57271718493551
  C   6.50669053257996      4.70910161734100      2.60485000553816
  H   8.02256839728224      3.30519617547659      1.74749680288035
  C   5.59164950944921      5.19488312888339      1.57895166399006
  C   6.07961896721271      5.58439482274534      0.32368741272242
  H   7.14846367576624      5.53634992177531      0.13101879365356
  C   5.20828833135261      6.04669911580346     -0.65551736708511
  H   5.59751856939226      6.35910192244186     -1.62058772984847
  C   3.83904184845372      6.10832069363788     -0.40239256316126
  H   3.15899208954411      6.46685870241213     -1.16982746361265
  C   3.34506186916835      5.70961340285488      0.83830270460672
  H   2.27765223642093      5.74805951366372      1.03699946454696
  C   4.21506926706334      5.26804501822938      1.82838517485468
  H   3.83248173791008      4.95162555678068      2.79496856806056
93
sibian+1phcch_4+2
  Si  4.83832713728890     13.55802989926370      2.43845124874947
  N   5.82130060284763     14.39111476582022      3.70682424680485
  N   5.42072247652741     15.18083591443021      1.28494588965970
  C   7.04188318699964     14.76315182529848      2.97764033451645
  C   6.47773440015890     15.64944165480564      1.84264840460552
  C   7.24030428653490     16.87485354049523      1.75190223716510
  C   8.14474557088762     16.84496997732439      2.84541973198866
  C   8.06415245434449     15.66698303685492      3.61458113129774
  C   8.88512541059399     15.53053883990576      4.70588772706464
  H   8.85363213730637     14.64312393989760      5.33141392234353
  C   9.78788458604253     16.58113204968157      5.01522655712780
  H   10.43363918744923     16.46914291022820      5.88140701853296
  C   9.87388190722286     17.73177230939797      4.25770495832227
  H   10.57885191574953     18.51405379009318      4.52639103327057
  C   9.03252901341431     17.89898573437549      3.12848751800341
  C   8.97410886847976     19.01801518240447      2.26173025138714
  H   9.63393206867523     19.86449577446860      2.43602723548979
  C   8.08241931229163     19.04954026512005      1.20106835876943
  H   8.05985114618523     19.92415143807920      0.55766506643480
  C   7.19781356263550     17.98516502917942      0.92617360896035
  C   4.85845008290490     15.72464505896496      0.09521003711399
  C   3.64944299873435     16.43472123824037      0.16434837291493
  C   3.10506595892087     16.91672762215277     -1.02732697199218
  H   2.17404507218009     17.47634957000987     -0.99937549792832
  C   3.73649043536725     16.69904805741078     -2.24433791453129
  H   3.29541882914961     17.07906879562337     -3.16154928333964
  C   4.93231577521582     15.99354593209789     -2.28862499829514
  H   5.41637082013298     15.82021332101708     -3.24598715345740
  C   5.52027199942889     15.48970178594409     -1.12757928679429
  C   6.79968633741052     14.67790270270334     -1.23035569709295
  H   7.15301747883961     14.44283553168486     -0.22328980491786
  C   6.52742443020563     13.33533525326689     -1.92358023582637
  H   5.74056734077381     12.77958269853276     -1.40252662038722
  H   7.43569958149599     12.72216636078444     -1.93088193067595
  H   6.20765419705778     13.48551064464053     -2.96122194152028
  C   7.92115478146019     15.44894278004376     -1.93707671393692
  H   8.12467508887945     16.40004298906991     -1.43286396029284
  H   7.67058294572217     15.66204572997320     -2.98202874442733
  H   8.84204001530382     14.85533272855586     -1.92768279695418
  C   2.96894307240498     16.73964583530189      1.48412829125318
  H   3.52904623161519     16.24145843198140      2.28420842990127
  C   1.53451599757364     16.19983483615941      1.52219111802508
  H   1.51765975601969     15.12381786102140      1.32209228083448
  H   0.89946457767163     16.69858135484944      0.78145037467440
  H   1.09555624887159     16.37268346193687      2.51101842646541
  C   3.00056869052836     18.25054623323906      1.75836682660367
  H   4.03215221810760     18.61277668175427      1.83759961354776
  H   2.48126630737854     18.47912885288877      2.69413171277824
  H   2.50492711942251     18.80588447812045      0.95429426771656
  C   5.78051434895148     14.41945165805280      5.12222394656421
  C   5.98107560255983     13.24247781599844      5.88242248307722
  C   5.98739929123100     13.33035613385903      7.27717980912868
  H   6.15315987371121     12.43179099349790      7.86617513964087
  C   5.79947391416731     14.54217402182009      7.92579564751126
  H   5.81861003781565     14.59059801965632      9.01131550979977
  C   5.57004156556275     15.68911292338872      7.17818647520972
  H   5.39271998228760     16.63226943007368      7.68894388863072
  C   5.54563377396526     15.64855594508211      5.78381868038799
  C   5.19782570537199     16.91500773619090      5.02686071942274
  H   5.35277021766865     16.72285242118585      3.96030829402008
  C   3.70984820073254     17.23931111743637      5.22795683820351
  H   3.07733977034568     16.43081194012990      4.84461313338215
  H   3.44456127673213     18.16627455434165      4.70907595501277
  H   3.48488577982371     17.37052982596641      6.29256534236012
  C   6.06952713928263     18.11169877426108      5.42609532637656
  H   7.13411864399423     17.86446120291602      5.37349709698561
  H   5.84971129075118     18.44633818052257      6.44628480597922
  H   5.87898997831710     18.95601653601402      4.75312371959495
  C   6.22430972551213     11.88846111352984      5.24547691762211
  H   6.03739154774631     11.98131967566542      4.17191966792831
  C   5.27744284899504     10.81066109149328      5.78699429192887
  H   4.23222635593038     11.12111753156423      5.68571730763142
  H   5.46728845830714     10.59367608882297      6.84400451026279
  H   5.41423402877979      9.87802779834324      5.22826073221661
  C   7.69108276037240     11.46745728730939      5.40920602045146
  H   8.36277338715101     12.19717731574043      4.94382759922932
  H   7.86775097574065     10.49483544935527      4.93492107104930
  H   7.95843158130220     11.38401547782301      6.46946294080295
  C   6.50463237409618     12.72454172834348      1.85314286953833
  H   6.64617220111394     11.82737633239655      1.25403349223894
  C   7.54706177969721     13.47050553061080      2.24798240959855
  H   11.20751467578392     10.66532947241425      1.88689695461082
  C   10.81167866082623     11.66663572414877      1.74003742599820
  C   11.62439725690633     12.66860504189978      1.21315232468542
  H   12.65467175412104     12.45428661696077      0.94411812563304
  C   11.10248114193740     13.94736867403220      1.03333607626201
  H   11.72214434060377     14.73422331288704      0.61163493823171
  C   9.78715930362487     14.22794529247262      1.38627998502581
  H   9.39459738924385     15.22551393100474      1.21487944851741
  C   8.95796069805751     13.22803485112939      1.91881652876524
  C   9.49451846946583     11.94200695044718      2.08683421358425
  H   8.86533092735163     11.16246498139049      2.50726637486496
  H   6.51161246999650     18.04441415823987      0.08680015824805
103
sibianphccph
  Si  7.27655170431997      4.41914308600112      4.17391565587421
  N   8.39998242773209      5.38779396638139      5.09585616259997
  N   6.51954884233960      3.75054185989888      5.60491410389990
  C   8.17916096403560      5.15609711562258      6.45326937134622
  C   7.17086650611454      4.26219702033950      6.72971449561555
  C   7.06850688238629      4.07145110627095      8.16758453803035
  C   8.06814997293781      4.92599643550725      8.71672105336393
  C   8.78255434604683      5.61460838640476      7.69377289934055
  C   9.77514484189863      6.49393510501719      8.07397575153746
  H   10.35037190918794      7.05972157379445      7.34563573395778
  C   10.03985915969223      6.66257730062060      9.46233673804862
  H   10.82415560251375      7.35589409485519      9.75355259767244
  C   9.34330473751042      5.98654496330417     10.44266467805831
  H   9.57849569797687      6.14531487011772     11.49191790591826
  C   8.30736370134190      5.07710141719716     10.07502135525581
  C   7.48971128746990      4.30838994030048     10.95585381817437
  H   7.63232883636283      4.38195245371107     12.03087925462006
  C   6.52063591107900      3.47492193996475     10.43689153925506
  H   5.90300555273877      2.89448130682095     11.11678933250578
  C   6.28751541769612      3.34171486778895      9.03885948749186
  H   5.50354803826168      2.67662782832226      8.68648933593132
  C   9.22264988257458      6.46381367547207      4.64442228539901
  C   8.68772693444094      7.76512557730021      4.62190096283205
  C   9.51950434422253      8.81187358526877      4.22027313083047
  H   9.12993980882819      9.82633770527317      4.19745925825806
  C   10.83646355966419      8.57525127540252      3.84635580774756
  H   11.47090012487734      9.40294209513686      3.54098982071741
  C   11.34067991825974      7.28106666448096      3.85461801530302
  H   12.37025615669037      7.10573256375866      3.55407207015938
  C   10.54564835233390      6.20212536645244      4.24847381796840
  C   7.24660432387352      8.05201369098121      5.00098142610147
  H   6.77195829259827      7.10767721628087      5.29001563910593
  C   6.46830917155451      8.61013637384968      3.80098841995265
  H   6.49890033462184      7.91430119057869      2.95497775356754
  H   6.88415725703184      9.56854846719628      3.47030926483319
  H   5.41903467391100      8.77308369117948      4.07064272544574
  C   7.15800650916407      8.99370378673189      6.20909332032007
  H   7.70713033667831      8.58627822824099      7.06465222876572
  H   6.11164506772523      9.13027684151642      6.50478065613404
  H   7.57324811101660      9.98045413594554      5.97421554067845
  C   11.12467885926690      4.80070534793228      4.26398966309856
  H   10.31011600302299      4.10647162426556      4.49824212181254
  C   11.69207377568214      4.40809798460117      2.89397327219196
  H   10.93334568064629      4.50637514639834      2.11016322218484
  H   12.03031708780055      3.36596856371173      2.91054609026240
  H   12.55040962730158      5.03165769098173      2.61995121656960
  C   12.18691381380990      4.65906836302269      5.36354844940808
  H   11.76928453269323      4.90014600095901      6.34673522728160
  H   13.03346624077502      5.33083373391817      5.17907943710459
  H   12.56933376640592      3.63263161831357      5.39461908677953
  C   5.24125595430391      3.11866424325967      5.67043739337016
  C   4.12951219971937      3.84998446552565      6.14175050786720
  C   2.89237583448007      3.20707325621333      6.18807932092562
  H   2.02089142631514      3.74908288933578      6.54340088449213
  C   2.75018569567800      1.88879707890673      5.76994550581096
  H   1.77683472449169      1.40767980337746      5.81197107906531
  C   3.85083390407674      1.19011264243571      5.29567324397881
  H   3.73153190070707      0.15851913838594      4.97545170314719
  C   5.11310850954553      1.78665568619636      5.23635354861269
  C   4.23367180004850      5.31810884761401      6.52196664731407
  H   5.27925794223337      5.54655708165159      6.74987779602821
  C   3.82368877269648      6.20076473691731      5.33314054121247
  H   4.46802071663775      6.02452677950298      4.46468720909511
  H   3.89972756988748      7.26057147125964      5.60264760030243
  H   2.78845815685452      5.99483992932022      5.03528089467087
  C   3.41843985482387      5.67415050821965      7.76980368586361
  H   3.66114194612404      5.00836690134754      8.60466181741764
  H   2.33998884028772      5.61761255433360      7.58585916075702
  H   3.64429263817546      6.70116469106514      8.07622648784417
  C   6.30256978465192      0.97207977508021      4.76253996650091
  H   7.15754130220364      1.64680449937254      4.65073936979863
  C   6.04983954497130      0.31751326128087      3.39945654274731
  H   6.96261206826508     -0.17252332356140      3.04274924216068
  H   5.75344055911250      1.06290121977319      2.65384624469142
  H   5.26264497166183     -0.44232372154265      3.45608106585108
  C   6.68548455520703     -0.07409397264063      5.81978011494818
  H   6.90925723393360      0.40426541498232      6.77972547771795
  H   7.57030081764870     -0.63578010931798      5.49929077569567
  H   5.86784912519477     -0.78704504195848      5.97774312050597
  C   7.52621223062056      3.69760945035957      2.55746666120898
  C   6.55350152356650      4.67236466637460      2.54918474281691
  C   8.08124219378804      2.75791214143367      1.59609682524766
  C   9.12509716205892      1.91425229931686      2.00195208371342
  H   9.50394178141086      2.00393116028364      3.01716490115850
  C   9.66205213083373      0.97925851492512      1.12612055555574
  H   10.47256114105855      0.33327016502908      1.45178232778423
  C   9.15555583262017      0.86668597009039     -0.16704720786282
  H   9.57136383268622      0.13367387881498     -0.85265880743348
  C   8.11043675600414      1.69376518830459     -0.57944440795579
  H   7.71103997913399      1.60233750932166     -1.58565840764690
  C   7.57720700777195      2.63460554143956      0.29155561354219
  H   6.76008180875061      3.27399117453120     -0.02965114786507
  C   5.68716846181842      5.28253578777040      1.54445777823916
  C   6.23489664628047      5.97817015315601      0.45736824954016
  H   7.31560272302438      6.03868115491301      0.35478020553726
  C   5.40478704758436      6.59363390453782     -0.47242948476751
  H   5.84111251470423      7.13754620076736     -1.30575489394426
  C   4.01964821667415      6.51286069589856     -0.34030640439343
  H   3.37304665520681      6.99146785686834     -1.07012673763289
  C   3.46864710544165      5.81742508402400      0.73398336886968
  H   2.38970751925779      5.74773470449779      0.84164002320985
  C   4.29405512065265      5.21638832754021      1.67800812047678
  H   3.86584053288170      4.67859021329587      2.52018083281037
103
sibian+1PhCCPh_4+1
  Si  4.80204532736314     13.33094895486718      2.52168983454851
  N   5.76132490917380     14.24624231070548      3.74867069599703
  N   5.34421688808996     14.86746048646592      1.27571322515951
  C   6.96955177579636     14.59434495933015      2.99116369288391
  C   6.39891213360562     15.38734776897881      1.79596877538691
  C   7.15580788600379     16.60719070893214      1.61301194823526
  C   8.05916533668631     16.66521622829766      2.70579576904229
  C   7.98271501934284     15.55000001202854      3.56204212629683
  C   8.81684115882799     15.48880451165495      4.65001531445997
  H   8.79877545589830     14.64361377215413      5.33243379340583
  C   9.72230718928774     16.55824987140598      4.87389289018284
  H   10.37817649674058     16.50787975188491      5.73826285613074
  C   9.80242433703779     17.65009297425301      4.03303338823664
  H   10.51302087683413     18.44706892228000      4.23567107013256
  C   8.95430557027201     17.73316446880704      2.89960486753622
  C   8.90407255322109     18.77380737983642      1.93950270775220
  H   9.56836080019047     19.62848075337324      2.04224334174540
  C   8.02102591547841     18.71500245039361      0.87255471280292
  H   8.00978046745093     19.52786916652504      0.15251214069188
  C   7.13058868397379     17.63601627984240      0.68733532133272
  C   4.69177374901083     15.40620068109456      0.12047247502259
  C   3.69445327918635     16.38250558980453      0.27190124807344
  C   3.10313325670197     16.89297696740647     -0.88633540081488
  H   2.33236887307435     17.65378526069509     -0.79738930493369
  C   3.48201707704164     16.44811134909104     -2.14506128926211
  H   3.01189330850839     16.86258225395750     -3.03245384280141
  C   4.45388286124541     15.46335980745143     -2.26782852899952
  H   4.73851486304004     15.11025660966222     -3.25487470085599
  C   5.06786282346720     14.91358465586040     -1.14217135800763
  C   6.12604483409432     13.83897520013341     -1.29580182522650
  H   6.30107295366656     13.39589352528508     -0.31127862720401
  C   5.67357178230073     12.70717731725324     -2.22537240237311
  H   4.71781670764947     12.28715373465413     -1.89492042767289
  H   6.41784952591620     11.90430601043238     -2.21688268473412
  H   5.56024227301684     13.04931958418697     -3.25982172366766
  C   7.45517103927554     14.44364873446558     -1.77014877019817
  H   7.79989073483290     15.22897379931627     -1.08830629803230
  H   7.34760009284507     14.88362368971521     -2.76881939345571
  H   8.22907874685695     13.66899388792381     -1.81724985142777
  C   3.25642142059319     16.90636127390895      1.62578273244106
  H   3.81067682786049     16.36758631368940      2.40156932768275
  C   1.76384535303038     16.64163254813907      1.86560492432683
  H   1.53803118646123     15.57386345967232      1.77850246847596
  H   1.14231801291227     17.18336410215320      1.14401740567503
  H   1.47963736069324     16.97304291584488      2.87019454142920
  C   3.58071547717018     18.40150978150535      1.75871013192503
  H   4.65582275238494     18.58298669874042      1.65631312043717
  H   3.26160417355490     18.77900188473083      2.73502469719848
  H   3.06181082589149     18.98499545460179      0.99005483656795
  C   5.76101674962801     14.28100087072164      5.16718080439856
  C   5.95394758471591     13.11000534486132      5.93851513774841
  C   5.96802761254078     13.21155021178970      7.33298040839274
  H   6.10770284950850     12.31336152297743      7.92924279852853
  C   5.82199411762562     14.43366635633480      7.97118425206034
  H   5.85399131398131     14.49287293013367      9.05584264686367
  C   5.61541280525625     15.57839981978828      7.21312487442104
  H   5.46834577418142     16.53109498675761      7.71540340402968
  C   5.56316389895978     15.52198978128180      5.82072595402609
  C   5.18771798155974     16.77731307293901      5.05857053276476
  H   5.35338772929058     16.58781735806733      3.99360792519031
  C   3.68707118372800     17.04080194423604      5.26042841421970
  H   3.09055566147768     16.19789634363180      4.89433147662704
  H   3.37329443028044     17.94637257527877      4.73100892030634
  H   3.46324738195205     17.17685334980811      6.32470016444831
  C   6.01550065713036     18.00604945435702      5.44929177292931
  H   7.08854346127480     17.80065861157629      5.38152452716701
  H   5.79647065840952     18.33530629007910      6.47126380825435
  H   5.78258953616091     18.84067597407156      4.77761670438967
  C   6.13303079134929     11.73626242292588      5.32362874222404
  H   6.21565777507400     11.86032266728887      4.24132567445433
  C   4.91706799592390     10.84155898520037      5.60155734027237
  H   3.99902075192119     11.30012741839030      5.21804914460306
  H   4.78869890203054     10.67243725241348      6.67718848690134
  H   5.04325472064205      9.86605286811085      5.11742637927259
  C   7.42852668403367     11.06131304294881      5.79419266833780
  H   8.29460120212655     11.71047650081444      5.62474123585176
  H   7.58720602817711     10.12632089246092      5.24429679543243
  H   7.39241974025362     10.81642638459150      6.86168491725049
  C   6.50781338146646     12.46863897868310      1.97445183577519
  C   7.52101845750054     13.27210504823695      2.35175450031427
  H   11.36955407530816     10.78315960954095      3.00614341922052
  C   10.92713106612857     11.68080471918372      2.58265371287539
  C   11.72528698245550     12.59966638256796      1.90382122510751
  H   12.79157752033677     12.42377338526678      1.79441761989121
  C   11.14366615012798     13.74505700601487      1.36477253401978
  H   11.75430154219363     14.46443101498575      0.82576655883413
  C   9.77965355872490     13.97492090966029      1.50895062206465
  H   9.33820429589010     14.86361717509452      1.06629516618176
  C   8.96721162561055     13.05789751551935      2.19135107165214
  C   9.56301804407003     11.90608593942827      2.72364033617415
  H   8.94052595672771     11.18538596375433      3.24557108816205
  H   6.45117519825198     17.62264250500407     -0.15954394183899
  H   6.73066263075411      7.76591647117306     -0.60133846221351
  C   6.69437316554409      8.71844108811294     -0.08026604366964
  C   5.71007597796176      8.96005377320274      0.87451146230051
  H   4.97266975569692      8.19535104259616      1.10307699345689
  C   5.65874297606217     10.18444124505707      1.53222093594917
  H   4.87938634081411     10.37339069310177      2.26685620835121
  C   6.60440185254612     11.18954507371170      1.26974801759319
  C   7.58525012336959     10.93212014133142      0.29523258041954
  H   8.31088807778424     11.70336003231607      0.05400917698773
  C   7.62614166322925      9.71467614138211     -0.37091510196698
  H   8.38777741035952      9.54215801332167     -1.12697233913247
85
sibian+1F2CCF2
  Si  7.20828736355238      4.48374168920805      4.13044819884289
  N   8.37250986633218      5.39646788052862      5.02578032360419
  N   6.45506014741371      3.76571507164316      5.51358289616297
  C   8.14412598746930      5.13614643069874      6.38558158240679
  C   7.12074284696951      4.25856775680432      6.64654441965341
  C   6.98044026953558      4.08157100917642      8.08363032900885
  C   7.98292287306356      4.92232313010911      8.64538302946725
  C   8.73165394157571      5.59189848393169      7.63578630244490
  C   9.74552521341015      6.43928743212038      8.03063526160587
  H   10.35475709487571      6.98072986667027      7.31180352336544
  C   9.99138476804138      6.60250605146681      9.42220344830220
  H   10.79055978279972      7.27294617995226      9.72555452539419
  C   9.26070955003037      5.94596857259818     10.39124445849955
  H   9.48376169816033      6.09866296299817     11.44396406977186
  C   8.20989607217013      5.06220338328008     10.00819154049146
  C   7.36539573489528      4.30876692802453     10.87495524238201
  H   7.49330820665346      4.37947875705184     11.95195615313722
  C   6.39027934958307      3.49085479655492     10.34187011529947
  H   5.75388515267846      2.91999094402301     11.01215857127711
  C   6.17824697338715      3.35925219841732      8.94136984423522
  H   5.39579335238897      2.69973180431390      8.57579070703102
  C   9.25810951904387      6.44030110330350      4.60099789601965
  C   8.83214631817556      7.77457098683994      4.71193132488231
  C   9.72286054952477      8.77794157475366      4.32369142227778
  H   9.41994680501255      9.81918656331342      4.39334813575138
  C   10.98550746526900      8.46222925306025      3.84104296595709
  H   11.66528706628967      9.25560885882038      3.54263366842800
  C   11.38240610039338      7.13442845276927      3.73085947510473
  H   12.37182385127233      6.90510619459323      3.34769174449978
  C   10.52899441819967      6.09613479658906      4.10707924904788
  C   7.44322317362011      8.14411827772853      5.19992373061483
  H   6.94641549465336      7.23412520932717      5.55354401105802
  C   6.60356879417708      8.71157509956493      4.04578363750544
  H   6.54131382851614      8.00147335196864      3.21419388276887
  H   7.04058829410000      9.64153579873999      3.66436654820671
  H   5.58596087326870      8.92998574903879      4.38832081906020
  C   7.48688806140464      9.12063703221580      6.38220644193452
  H   8.08854310267735      8.71825433043241      7.20365371534823
  H   6.47271287939504      9.29963021447319      6.75573863984968
  H   7.90931541863698     10.08809055718535      6.08934126269160
  C   10.98485180884123      4.65011168915422      4.04592607697869
  H   10.09571109481201      4.01974493408665      3.92893676320456
  C   11.90985952922749      4.35614805599981      2.86196934697922
  H   11.47555854986302      4.70488253882423      1.91963293421852
  H   12.07425059780723      3.27640015829002      2.78465937338790
  H   12.89151752298145      4.82648966497925      2.98487594357518
  C   11.65450247386653      4.25273491722888      5.37185795827842
  H   10.97279429561176      4.37995446512097      6.21882523396941
  H   12.54050857297086      4.87317521318918      5.55158049667413
  H   11.97037237570128      3.20395217966085      5.34001850500668
  C   5.20235684848939      3.07510945812153      5.61108824292672
  C   4.06002950672531      3.78980041228456      6.00892261181553
  C   2.85588784280619      3.08911647019704      6.10821860512219
  H   1.95335024695636      3.61517902598042      6.40646680674086
  C   2.79164880063778      1.73450164854252      5.81269401118736
  H   1.84492515997417      1.20716514404904      5.89115910893603
  C   3.93186767613997      1.05042841526024      5.40616620741010
  H   3.86089631629631     -0.00651549911419      5.17073064166228
  C   5.15927927762392      1.70457160088893      5.29720270550847
  C   4.09041250265250      5.28537645745412      6.26918303809491
  H   5.13515420461683      5.60522938539405      6.34100400952746
  C   3.45475993249247      6.04063899565399      5.09129878218627
  H   3.96730850826570      5.81493130442686      4.14998470970423
  H   3.50635311348958      7.12206716719951      5.26095030629827
  H   2.40084437563647      5.76252607713325      4.97543284487715
  C   3.41326164459909      5.66455429963822      7.59167946119946
  H   3.84569674080369      5.10827818223591      8.42970128468522
  H   2.33613420380532      5.46727102515352      7.56577706142183
  H   3.54870556040952      6.73419454099248      7.78452095209264
  C   6.42264253520792      0.95856477873612      4.90781125798490
  H   7.04914330946946      1.64062798547022      4.31878518897869
  C   6.16640149359453     -0.27409338953718      4.03922367905517
  H   7.12063458906369     -0.67009254726456      3.67726331493986
  H   5.54552553056340     -0.03178304753650      3.17044509359256
  H   5.67480288194607     -1.07403085223277      4.60390399240512
  C   7.21931268255425      0.57936409870691      6.16683983241452
  H   7.47345664837487      1.46204970667488      6.76167480966664
  H   8.15012654363944      0.07100339612616      5.89159081334503
  H   6.63062510732842     -0.09843069336362      6.79629241871704
  C   7.52204794787565      3.79772444971664      2.36491204097213
  C   6.29743628036400      4.76605795757099      2.46002169995338
  F   7.34007675175509      2.59147502337513      1.77372968882932
  F   6.21592104256038      5.79084557126401      1.57979903184551
  F   5.12966480477490      4.04222853889062      2.41622250900610
  F   8.57521552239661      4.43970012247165      1.75783293038194
8
C4H4
  C   -0.57865600080065     -0.19004853757410      0.28978873743428
  C   -1.11990774984773      0.95259121645245     -0.13035944290910
  C   0.31940849104597      1.59198155736924     -0.24592138316793
  C   0.86066081579990      0.44934097547462      0.17422700408729
  H   0.70314962337898      2.56057108923235     -0.54398009510228
  H   1.86919894427766      0.09928375045272      0.36028285444674
  H   -2.12844622214084      1.30264786384394     -0.31641475526942
  H   -0.96239790171329     -1.15863791525124      0.58784708048043
12
C6H6
  H   4.48818206338045     -1.14921827751855      8.12640734680892
  C   3.99237017354929     -0.97780557158190      7.17488910818337
  C   2.85191919041644     -1.70588240239597      6.84248880265050
  H   2.45818541526239     -2.44499865213839      7.53479139942973
  C   2.21609078275583     -1.48593353158847      5.62238448377355
  H   1.32660773491516     -2.05362094909101      5.36319327304575
  C   2.72055972784018     -0.53787602593724      4.73476050245910
  H   2.22474357408139     -0.36646689448321      3.78324414764051
  C   3.86101338610116      0.19020041519291      5.06716442463951
  H   4.25471394610180      0.92930671561011      4.37483194777290
  C   4.49684009141274     -0.02974731108700      6.28726491306107
  H   5.38632391418317      0.53793248501875      6.54646965053509
39
dadSi
  C   1.96700750124540      1.33297448498887     -1.37509078385153
  N   0.60231519194834      0.73082040430964     -1.33566329217624
  Si  -0.84679742071197      1.62925328643480     -1.81111669137818
  C   0.31799830309893     -0.54533519103809     -0.83632959560592
  C   -1.02910367125742     -0.82640411756348     -0.82502272336043
  N   -1.80757984352423      0.22586520190988     -1.32012115768542
  C   1.89471824615828      2.69373162487842     -2.08752115898950
  H   1.55471879141209      2.58820299386550     -3.12335111774105
  H   2.89658449790853      3.13443402714455     -2.09702470651678
  H   1.22349923421205      3.38875088291783     -1.57322822230433
  C   2.47396813678019      1.59769535076823      0.05202844911850
  H   1.79243613777597      2.28568714899591      0.56349034366172
  H   3.46709692509000      2.05867105343987      0.01224687235813
  H   2.54994237547628      0.68934101636469      0.65285872055486
  C   2.95854386944125      0.47139684580084     -2.17830832572274
  H   2.51702413524889      0.18922061811021     -3.13998370049695
  H   3.26726064208114     -0.43443775688381     -1.65790750130167
  H   3.86107036275823      1.05870470813045     -2.37652569183037
  C   -3.29987138715222      0.23081359339097     -1.34214910841247
  C   -3.78530678372275      1.48772890888808     -2.08327451279991
  H   -3.44165054429197      2.40725596756750     -1.59913714983176
  H   -4.87984724413561      1.49197800896923     -2.08080458976749
  H   -3.44241073702411      1.49629902303798     -3.12345748965126
  C   -3.85114050734216      0.30695421683754      0.09090635234351
  H   -3.49957357398639      1.22556418881523      0.57231914820712
  H   -3.54192817951486     -0.53780366012341      0.70951140478270
  H   -4.94639718971336      0.32438931810534      0.06717714883893
  C   -3.87534446841032     -0.97526873721247     -2.10690688770831
  H   -3.36119914208993     -1.09288593382826     -3.06671382301883
  H   -4.93628491995439     -0.79491208946582     -2.30843339783591
  H   -3.80386695514879     -1.91253855912837     -1.55650427673873
  C   -1.58162959991901     -2.16799041863664     -0.43211529661899
  H   -0.88345239414476     -2.69472480930358      0.21897585602661
  H   -1.75549331812483     -2.80921557768811     -1.30591787369728
  H   -2.52284190823378     -2.09783059846066      0.11306549333309
  C   1.36716024981776     -1.55861965702285     -0.47455280436668
  H   2.21431790357699     -1.12766398316584      0.05910852059362
  H   1.76387234890356     -2.06678376397858     -1.36306235158522
  H   0.95011434047326     -2.32920475064498      0.17435496572998
10
C5H5
  C   -1.48809579776154      0.49852678052260     -0.05241567287550
  C   -0.40014870885952      1.38574009769734     -0.22146099376758
  C   0.79171015607347      0.62505775039172     -0.20003349023044
  H   -0.46784366901510      2.46295773469947     -0.34548658038068
  C   0.44025592739167     -0.73273178257256     -0.01870778681212
  C   -0.96879772771953     -0.81080079261807      0.07247715179759
  H   -1.55029326803828     -1.71747655877142      0.21459935715010
  H   -2.53865748916814      0.77420076032456     -0.02542395764096
  H   1.80037322438926      1.01504289533757     -0.30454333350745
  H   1.13141735270770     -1.56883688501121      0.04165530626703
83
si+1hcch_1+2
  Si  7.13504718719634      4.94178904475248      4.04442848971328
  N   8.31784112869124      5.70659954874850      5.14850440992154
  N   6.42959423090794      4.15319773363089      5.48939519064898
  C   8.13639955908464      5.35348365479036      6.46048488292521
  C   7.07824450449091      4.48516822687939      6.65186434310624
  C   6.95852625361799      4.16446302973367      8.06832377633106
  C   8.01009113221239      4.89811350231921      8.68891889620843
  C   8.76513573028800      5.64744788520572      7.74189038756706
  C   9.81944163503524      6.40863276067990      8.20016209970583
  H   10.43183697168714      7.00199335600477      7.52652326931483
  C   10.10104344395203      6.40821814354792      9.59382243122768
  H   10.93303493943571      7.00956717261243      9.94950321232432
  C   9.36294746402093      5.67840494862250     10.50394273977776
  H   9.61379545129321      5.70742261111910     11.56117178075175
  C   8.26866866383088      4.88422460232109     10.05594151621320
  C   7.41050962966932      4.07749883355195     10.85707022271120
  H   7.56315271465705      4.02660154764447     11.93205339089474
  C   6.38798161216058      3.36346673101027     10.26533253478416
  H   5.74093684992543      2.75238739482313     10.88836158005434
  C   6.14119824814343      3.39131475480327      8.86532214854585
  H   5.32176826354275      2.81003598784219      8.45099928263076
  C   9.37128165995753      6.60881535032542      4.78820024467978
  C   9.11244690183807      7.99000930303479      4.78548058841636
  C   10.14960041193214      8.84849381887873      4.41439939001485
  C   11.40135735723635      8.35225805662097      4.07276919432958
  H   12.19526785125810      9.03564413250078      3.78407574267759
  C   11.64151445634328      6.98456535820978      4.10542702399128
  H   12.62673129419516      6.60732970316301      3.84478973722155
  C   10.63607744574329      6.08628467208976      4.46970550977822
  C   7.75682832780545      8.55671217088343      5.16374391924280
  H   7.13458179745041      7.73433331321868      5.53292668563404
  C   7.05577036450675      9.15608077475496      3.93647862786411
  H   6.94078541686119      8.40710697414809      3.14547322247650
  H   7.63201813198681      9.99494042650844      3.52965762990872
  H   6.06085310670087      9.52652976376735      4.20801326728306
  C   7.87022263050486      9.58837933546146      6.29393627905730
  H   8.38239346618361      9.16366560980638      7.16389308632575
  H   6.87177061929162      9.91206991510369      6.60759639501469
  H   8.42292298390849     10.47790377001844      5.97220742816448
  C   10.92760908935688      4.59789076605370      4.50811200381939
  H   10.04739862675268      4.08847548341885      4.91519562363735
  C   11.16458158620836      4.05212774010496      3.09304117946077
  H   10.30427462691841      4.25602063824733      2.44649463042696
  H   11.32397443598043      2.96845335559348      3.12403488516357
  H   12.04889683219712      4.51281122166169      2.63757502570247
  C   12.11109705266592      4.27828037136824      5.43104134460861
  C   5.30680613109004      3.26572450910100      5.54001604256295
  C   4.02455834712320      3.80239981441947      5.74668485207716
  C   2.94486024081171      2.91724347478161      5.79412237473203
  H   1.94063137463422      3.30565756116904      5.94038931155603
  C   3.13561477763310      1.54766732341247      5.65317310009321
  H   2.28328381655126      0.87465412550016      5.68906249492493
  C   4.41484465057512      1.03784033437201      5.46527712429744
  H   4.55245071121871     -0.03439121091712      5.35555040406781
  C   5.52544397255774      1.88330342710454      5.41317266483717
  C   3.78965507816250      5.29336367728288      5.89656246710214
  H   4.76569256546132      5.78809608994706      5.94511738420402
  C   3.05060336707593      5.84735632910217      4.67011203900489
  H   3.60485581422017      5.63367049447066      3.74979688380274
  H   2.92809770423027      6.93279590723008      4.75701236376010
  H   2.05463807697232      5.39859961672563      4.57745983864813
  C   3.03995306622327      5.62255162625593      7.19395946183893
  H   3.56589885118885      5.21852383624211      8.06564841097187
  H   2.02414088220743      5.21247037503029      7.18647219122861
  H   2.95972734869888      6.70832011533190      7.31478475036560
  C   6.91206381059141      1.30409101114666      5.21045160830315
  H   7.63871633740034      2.11490339421172      5.33042059716457
  C   7.06172101577844      0.75205901971978      3.78563576371703
  H   8.07915773424801      0.37778161692475      3.62594166492185
  H   6.85669430209508      1.52956672187876      3.04189017907379
  H   6.36259810770902     -0.07430971835417      3.61201924712324
  C   7.23956718146949      0.23468515021858      6.26058045362527
  H   7.11747592586777      0.63047372731592      7.27462765376311
  H   8.27649090853816     -0.09874704624424      6.14428462963696
  H   6.59390169024937     -0.64414595210267      6.15581813738698
  C   4.27426684669839      3.12961784614679      1.13048268567959
  C   3.92211653468781      2.76129489613900      2.21963962956073
  H   9.97504913153343      9.92086408942566      4.39278717718648
  H   13.04416546672646      4.70935150259547      5.05176371208182
  H   12.24937234223783      3.19387244942625      5.50223357426912
  H   11.93929691228205      4.66929282249046      6.43966750586457
  H   3.61356175460289      2.43755024717944      3.18934466389669
  H   4.59335688645561      3.46049996933002      0.16920623790564
83
si+1hcch_1+2
  Si  7.49759741028793      4.28339717305184      4.01834283577621
  N   8.41778765667166      5.42175066605606      5.06200216498204
  N   6.57812434330322      3.79049234020929      5.48507936781153
  C   8.12009796775700      5.25844303223584      6.39071047409343
  C   7.11545583057668      4.33596221165282      6.62533310430057
  C   6.99462486285467      4.10530040911094      8.05829177461559
  C   7.95617106561251      4.97578148320449      8.64506269416582
  C   8.67712252435335      5.70803529072041      7.65939911304269
  C   9.64857428927060      6.59123418091761      8.08118657824449
  H   10.22886860633617      7.18346361026883      7.37868009415209
  C   9.88629733747828      6.72263462137149      9.47679458473291
  H   10.65415178227363      7.41850871386582      9.80306416277132
  C   9.18720302345401      6.00189535916016     10.42397115102751
  H   9.40798472117575      6.12764049444712     11.48081447395369
  C   8.17710213163362      5.08456419323810     10.01419712221770
  C   7.38686603901171      4.24808813654310     10.85378576165613
  H   7.51730477740853      4.28501713963947     11.93222870993339
  C   6.46492254446610      3.38640951276548     10.29364175116041
  H   5.87312003493125      2.74957599690677     10.94512426310992
  C   6.24866463052504      3.29877086240462      8.89165863627628
  H   5.49739065902603      2.61620858784453      8.50337975101698
  C   9.39788255508387      6.37927682175426      4.64905165341810
  C   8.97043156608084      7.67743876002428      4.31314149746199
  C   9.93992598556830      8.60570425492999      3.92880185451189
  C   11.28299878813720      8.25439788351994      3.87175857421761
  H   12.02252413353822      8.98920856069237      3.56551464740958
  C   11.68268257160974      6.96663508385242      4.20525346554467
  H   12.73545571998593      6.70310059768192      4.15360450687215
  C   10.75205816194197      6.00633482378688      4.60793321848441
  C   7.51271858477249      8.08739700933614      4.41795019735755
  H   6.90606923650219      7.17479630468407      4.44582870383402
  C   7.04125507064982      8.91711560150317      3.21875282515697
  H   7.27497886382827      8.41885506603506      2.27170764125965
  H   7.50565266798804      9.90905473511217      3.20337604069952
  H   5.95690495794006      9.06254836613182      3.27204387559199
  C   7.26319757392115      8.84002266329627      5.73445203022537
  H   7.54728972063714      8.23108507665736      6.59898670389848
  H   6.20270404284585      9.09989438279610      5.82975592524688
  H   7.84808175950421      9.76713389306800      5.76330629975437
  C   11.20790808913292      4.60362692795464      4.96256793293242
  H   10.36869602954565      4.08485622170272      5.43852755782812
  C   11.57631200765227      3.82623181983240      3.69007527630824
  H   10.72939129083837      3.78879610048807      2.99656290786103
  H   11.86496085069322      2.79880223425926      3.93880553782202
  H   12.41840141313213      4.30357053594252      3.17529703405693
  C   12.37108367472780      4.60507933650423      5.96212723846144
  C   5.32186623195283      3.11346418054479      5.54174736698917
  C   4.16235284756584      3.86088705266468      5.85348932214234
  C   2.94555534340496      3.17976192555105      5.90636233035020
  H   2.03979225218310      3.72819100013547      6.14976821852518
  C   2.86579517193679      1.81967283109785      5.63457742127401
  H   1.90494138415165      1.31375776053360      5.67174067594870
  C   4.01280536654783      1.10868357230294      5.31013267080699
  H   3.93932669777380      0.04668271839297      5.09359693189470
  C   5.26083495543210      1.73478889038319      5.26825206469687
  C   4.17636625857076      5.36340665907932      6.10037517199159
  H   5.17826397614551      5.74051285638114      5.86703235757745
  C   3.18196105273325      6.10397344580837      5.19252082524023
  H   3.35420219997326      5.87460797858820      4.13770470997497
  H   3.29540758185063      7.18517727236602      5.33193077670149
  H   2.14619422337899      5.84702902496113      5.44012909329686
  C   3.86899462197035      5.70112347042728      7.56824845381362
  H   4.57959278634629      5.23364239724701      8.25353503308876
  H   2.86108792690743      5.36356692794872      7.83742509009959
  H   3.91078654117183      6.78592019369951      7.71747342178222
  C   6.49791951207200      0.93195297858188      4.91485153532888
  H   7.37456982515323      1.53748469143509      5.17146855809254
  C   6.54178221237557      0.66155362888532      3.40355436714274
  H   7.46010364445125      0.12771000569637      3.13410364622957
  H   6.51207641363223      1.59889684480067      2.83561647795330
  H   5.68492149818734      0.05082093421577      3.09512550161840
  C   6.59555023426934     -0.37555467608945      5.71024651907630
  H   6.53107521515028     -0.18787999646703      6.78723273893880
  H   7.55308292969898     -0.86578234101599      5.50393357874577
  H   5.80102193541115     -1.07849577021154      5.43798209166227
  C   5.91420486019495      5.07963834844441      2.67166380107910
  C   4.81516535768923      4.47927274804536      2.62553661874751
  H   9.64099852276942      9.61794825680266      3.67186742450381
  H   13.28083276947436      5.03051020737668      5.52491077182914
  H   12.60036569057235      3.57831765799710      6.26704155326471
  H   12.12017458908351      5.18036099873989      6.85961799429608
  H   4.23183524580425      3.63377127471870      2.94147250699669
  H   6.38813215259620      5.92840408906956      2.20283374268352
  87
si+1hcch_1+2_+1hcch_4+2
  Si  8.74556782804378      8.09176420455526     14.11800309711126
  N   8.42091243034039      7.15095932652484     15.62954851019040
  N   7.22282267599752      9.01235452007954     14.38538325784054
  C   7.60636011388237      7.91760180895445     16.40784276263274
  C   6.91708236857595      8.92756168366903     15.70781232282367
  C   5.98802880349858      9.58616566386109     16.61699729288688
  C   6.15945552546612      8.92180653116846     17.86310513143147
  C   7.13936211613332      7.89417729966146     17.78707179919320
  C   7.39770416455583      7.15049259087098     18.91944955213283
  H   8.12426143864423      6.34251909509848     18.91798499472360
  C   6.67613851291019      7.44919237459751     20.10719599991030
  H   6.88219901540635      6.85847349259760     20.99539670015321
  C   5.72688918417062      8.44933354874398     20.17194082600179
  H   5.19490652192036      8.64116243616566     21.10008670231352
  C   5.43901707537411      9.22864097182977     19.01464059610691
  C   4.48085689066924     10.27546847970262     18.90301990581989
  H   3.88827854821809     10.56088795040925     19.76848695712944
  C   4.30046124319723     10.92012018316458     17.69500290912332
  H   3.55916152998048     11.71103254809932     17.62370597155544
  C   5.04497163645781     10.58959633376035     16.53160652740508
  C   8.79572999535960      5.82751680898008     16.00233572986613
  C   10.12587777344679      5.51689842222329     16.35097417358881
  C   10.42204492341995      4.21324142952090     16.75278279975735
  H   11.43924725489343      3.96081734041892     17.03683550695832
  C   9.43693780575547      3.23612173048197     16.81152055370560
  H   9.68589954074894      2.22974778545166     17.13688872813871
  C   8.13806235629963      3.54677605609728     16.43582857362011
  H   7.37622018353681      2.77172565182143     16.45267741000900
  C   7.79603444355269      4.83196452923388     16.01076087094382
  C   11.20732882604478      6.57743656558386     16.37616155044188
  H   10.90903266018749      7.37304559172279     15.68600170236697
  C   12.57685551793638      6.06997225452478     15.91661641659675
  H   13.26911538785183      6.91391165699578     15.82589374031838
  H   12.51047759685218      5.57380582489368     14.94253891386413
  H   13.01662593295614      5.36527630798058     16.63056423008113
  C   11.29079836291984      7.20001151410700     17.77655793894955
  H   10.32676626260809      7.62703199724624     18.07157382748417
  H   12.03941157449358      8.00020671790972     17.80089100556451
  H   11.57129134600914      6.43874972737021     18.51457282298784
  C   6.38469858465174      5.08819355838605     15.51451740024602
  H   6.29922509484628      6.14582944247166     15.25047815798087
  C   6.12352368015314      4.27068403993030     14.24028887011230
  H   5.11756254032900      4.47169249640350     13.85601310364038
  H   6.19811255384635      3.19575043352670     14.43935546957741
  H   6.84885018736465      4.52334240834097     13.45903405898420
  C   5.32592323166108      4.79219475671434     16.58432910710288
  H   4.32956310327586      5.05036888821207     16.20797134267399
  H   5.51050007121641      5.37453225197840     17.49293120892257
  H   5.31606290668755      3.73019079175787     16.85484838001291
  C   6.48772877396271      9.80782498337301     13.44596899506927
  C   6.67175878758498     11.20093580679871     13.36591090487989
  C   5.93524782551372     11.91180030519551     12.41500383995954
  H   6.06758282883630     12.98646138263470     12.33269594716163
  C   5.04380430290210     11.26792836119856     11.56874062193640
  H   4.48414578083604     11.83828543000799     10.83234938789295
  C   4.86343482549536      9.89489584253039     11.66782938305551
  H   4.15202362080331      9.40212684744270     11.01251404853380
  C   5.57408692669362      9.14191597016943     12.60393889303921
  C   7.67347053579407     11.92453674907301     14.24123989695897
  H   7.85108086786484     11.30693366655954     15.12588459480231
  C   9.00931410489574     12.05978413171890     13.49578357697049
  H   9.37944982247942     11.08009881413451     13.17778740587565
  H   9.76453339107328     12.52482574800709     14.13982641894582
  H   8.88223347959672     12.68485427890403     12.60355986315247
  C   7.18723207373939     13.29487549494920     14.72511716712070
  H   7.88712311514412     13.68879514730323     15.47006051222902
  H   6.19706777600554     13.23233799576153     15.18868460078194
  H   7.13735115501011     14.02396617421160     13.90924148099060
  C   5.28211793376613      7.66339762517951     12.77442992321593
  H   6.17922230108218      7.18562477208919     13.18420441775175
  C   4.94326095496730      6.94717119748655     11.46488736204066
  H   5.70953775680781      7.12601337934200     10.70314525156641
  H   3.97566031579509      7.26472169958735     11.06115239798875
  H   4.88271091602877      5.86837309253221     11.64272812838045
  C   4.14556361382808      7.49280099192922     13.79679695579508
  H   3.91763583936814      6.43259616778945     13.95116457656193
  H   3.23685569765793      7.98966655569733     13.43650827721861
  H   4.40884659835488      7.93173722728509     14.76551527841503
  C   9.92650258811788      9.53249021222101     15.46709969130887
  C   9.30845303193479      9.85423840118173     16.49114064942740
  H   8.87708392026376     10.21078416561574     17.40179375585609
  C   9.16522976208368      7.06397732299699     12.69875450773232
  H   9.25176190277892      6.19156455811601     12.04639758050035
  C   9.61798009578052      8.33793931058594     12.53826393149845
  H   10.18349392872350      8.79915575169820     11.72362722385305
  H   10.83676096544217      9.72009039267889     14.91981936466241
  H   4.85606517063912     11.11845259721307     15.60178346188668
83
si+1hcch_4+2
  Si  4.50739593956726     14.50419773652713      2.56520058926179
  N   5.64330907976216     15.05505189686166      3.83297938749266
  N   5.19122544936443     15.77811279284760      1.51147635850453
  C   6.43084382299199     16.09990828320955      3.42431966744455
  C   6.17745297086669     16.50479205899001      2.12624377003421
  C   7.04098019112030     17.62725539346992      1.78728937242419
  C   7.81181350027641     17.85198329334878      2.96425966177842
  C   7.47510181594312     16.93452437371826      4.00124460322061
  C   8.15562569267994     17.02145410170987      5.19745380376729
  H   7.94302160183165     16.35139721409831      6.02613418773087
  C   9.15751356327208     18.02045329105355      5.33711470932398
  H   9.68897183235758     18.08525287853201      6.28242343810163
  C   9.47936679136663     18.90225995027606      4.32465869310593
  H   10.25497607707030     19.64877890734261      4.47483909278741
  C   8.79470418938767     18.83100154469907      3.07761537829083
  C   9.00758892160740     19.65280674398904      1.93375526936647
  H   9.75900453380179     20.43755942726844      1.96322719983528
  C   8.26031904810177     19.44766017808307      0.79103959449564
  H   8.43398951832210     20.08128782487356     -0.07418661435643
  C   7.26796594504314     18.43441890712508      0.69255291296025
  H   6.70995896566730     18.31318767177521     -0.23200703311538
  C   4.70236315558460     16.17594054468363      0.22326850150897
  C   3.71110448464551     17.17196607373548      0.16232790802960
  C   3.22738105083547     17.53650668083462     -1.09539680576229
  H   2.45346811607147     18.29555473496125     -1.17082428380598
  C   3.71800804901663     16.94096276980723     -2.25083520923897
  H   3.32597282640512     17.23439958771583     -3.22083315707786
  C   4.71217772486240     15.97499830776916     -2.16794723983235
  H   5.09494590768488     15.52135274770956     -3.07822294676719
  C   5.23023469650639     15.57849523610361     -0.93250954827487
  C   6.32964913459393     14.53649725137017     -0.86908182509257
  H   6.66509201706578     14.45884422485893      0.16994456873496
  C   5.80420065339189     13.15891122083598     -1.29496766777517
  H   4.95860705773186     12.85070534479785     -0.67053993156871
  H   6.59413972292260     12.40476019263584     -1.20262111420004
  H   5.46868318786705     13.17210678952377     -2.33847527221332
  C   7.54473372084640     14.94891485128898     -1.70967041017624
  H   7.92481592203641     15.92680194912788     -1.39455265018836
  H   7.29809823571261     15.00275109442358     -2.77585983342786
  H   8.35118575768433     14.21814127296881     -1.58650282405113
  C   3.15670762678011     17.83919979519942      1.40794547401564
  H   3.74229216984440     17.49857496723180      2.26848124615195
  C   1.69912420244465     17.42132712099553      1.64881368765237
  H   1.61306496243736     16.33256617369550      1.73420504937493
  H   1.05486079685369     17.75010235248482      0.82518868975082
  H   1.32262308144270     17.86966445436282      2.57523295841622
  C   3.29175300560181     19.36605536514347      1.34205646939546
  H   4.33218820778174     19.66123325151862      1.16856220268399
  H   2.96158865032034     19.81219186484008      2.28667272002830
  H   2.67756462706743     19.79050849187844      0.54018641373610
  C   5.65225255112237     14.64293281143973      5.20651331096052
  C   6.43791927090466     13.54737674123790      5.59843974330617
  C   6.39609517258142     13.16003711840888      6.94023468832263
  H   6.98406819221007     12.30723102495423      7.26893769823203
  C   5.61726278322588     13.84889505740921      7.86065743898596
  H   5.59681417131641     13.53142898933523      8.89963703675154
  C   4.86806265055706     14.94688043027287      7.45594212722620
  H   4.26666996451421     15.48329309393933      8.18509304296533
  C   4.87238593426498     15.36859389807384      6.12536429298800
  C   4.04287218651421     16.57062111412856      5.71110817434706
  H   4.25082672288923     16.78496765729714      4.65750347555592
  C   2.54216661788528     16.27062591089179      5.82975871750395
  H   2.26879733755179     15.39654433950477      5.22869807935497
  H   1.95602935216087     17.12700215469840      5.47754861429448
  H   2.26065981039320     16.07117585302778      6.87009016373504
  C   4.42231122727609     17.82291813050440      6.51243131968026
  H   5.49231938620107     18.03795462421023      6.42096642894725
  H   4.18591166100568     17.70660356173470      7.57591684913629
  H   3.86507398268058     18.68948965141919      6.13959342225911
  C   7.31580609987058     12.79552462583351      4.61758716300586
  H   7.29137438771790     13.32992499580944      3.66242323383106
  C   6.77891295677335     11.37836049465958      4.37447232666686
  H   5.74724700924196     11.40704703117131      4.00748493252148
  H   6.79450527493521     10.78819894255462      5.29818559820368
  H   7.39521792976435     10.86030424647451      3.63079462307033
  C   8.77722714710647     12.76137625898914      5.08309671611103
  H   9.15880590201370     13.77462877037394      5.24954998808474
  H   9.40258033107950     12.28700780019068      4.31918117371077
  H   8.89109324421993     12.19314800012944      6.01288885664687
  C   9.20183445716423     13.69533794367618      1.45071536404140
  C   9.26727069959905     14.84793818579156      1.78701298116043
  H   9.14015233414480     12.67425787025754      1.15188048085070
  H   9.31837099574966     15.87063089201105      2.08917235369206
83
si+1hcch_4+2
  Si  5.09567497415457     14.06187463108060      2.27677404257325
  N   5.85698475428401     14.84797426498640      3.74586233754604
  N   5.44225298569403     15.64470010193216      1.36313119939090
  C   6.72006617396673     15.79621165099844      3.30061556172647
  C   6.44054493760479     16.28194149914649      1.99166828367754
  C   7.22093247081160     17.49470463966465      1.76235038978769
  C   7.94210751761019     17.70496445726639      2.96656747329170
  C   7.65735974464281     16.71771839303273      3.94420496119691
  C   8.27719437798874     16.80496817133911      5.17193152161023
  H   8.08687240580866     16.08088332482533      5.95928420703783
  C   9.17284270110625     17.88277091189521      5.40154206070687
  H   9.65511186492501     17.95327414452432      6.37234340523973
  C   9.44936051552154     18.83883155120727      4.44377499386574
  H   10.13913067736383     19.64945409195662      4.66421501738914
  C   8.82409516201006     18.76887798069363      3.16837113497406
  C   8.97107608170852     19.68001365955363      2.08721541527075
  H   9.63496177145009     20.53486934400460      2.18820248688922
  C   8.26333614819598     19.48689781208120      0.91568788751946
  H   8.38314819665172     20.19801289922396      0.10335847554133
  C   7.37835602628261     18.39419680666862      0.72833350431069
  H   6.83742545238763     18.28776290280987     -0.20755553157032
  C   4.84254914301549     16.14011257797949      0.15767799718897
  C   3.61274940458066     16.82097047654472      0.26350441154889
  C   3.02073772527886     17.30133201556312     -0.90629513153588
  H   2.07617392369029     17.83332546083689     -0.84884953278309
  C   3.62304374419805     17.11801770547683     -2.14332424942418
  H   3.14459544832203     17.49668137093616     -3.04244463798490
  C   4.83735889378660     16.45178778070647     -2.22960952498419
  H   5.30152126484826     16.31182815302639     -3.20120821645321
  C   5.46897442821597     15.95225161510941     -1.08864071632299
  C   6.76645241659932     15.18180553344093     -1.21396922674099
  H   7.27462598810545     15.22182847807407     -0.24660608611793
  C   6.45940057525858     13.70691482779802     -1.51196512433082
  H   5.79922473660352     13.28049897957471     -0.74876143369950
  H   7.38275336548909     13.11712463126231     -1.53736794180732
  H   5.95864538468146     13.61185294980668     -2.48288258409264
  C   7.72443527815721     15.75832792204467     -2.26106592703765
  H   7.89848635162570     16.82743867128255     -2.09865408134889
  H   7.35045155721776     15.62338509849761     -3.28164863242591
  H   8.68895214004072     15.24315773019248     -2.19725361498703
  C   2.98361384654497     17.12033772844780      1.61144839497160
  H   3.31295218991504     16.34747405105188      2.31574696964513
  C   1.45286662493419     17.09251678992672      1.59110213868223
  H   1.07764858471412     16.15835915157968      1.16029461774462
  H   1.03444389809982     17.92788903419277      1.01935564557439
  H   1.07109685807918     17.17561390914274      2.61393419329823
  C   3.49528685749186     18.47798326140796      2.12110743552804
  H   4.58567736068744     18.48067308669149      2.22660681152329
  H   3.05565943036408     18.71457807613113      3.09607845257705
  H   3.22015002928213     19.27406171444184      1.41895040328794
  C   5.68888572817835     14.60365299776558      5.14506890323611
  C   6.21876480620485     13.44371573572218      5.74422465621031
  C   6.05837326543165     13.27366895850700      7.12076812919213
  H   6.46952464598573     12.39090107120030      7.60122424488034
  C   5.38988656172882     14.21752025836856      7.88910745218394
  H   5.28023315790416     14.06957536008986      8.95999066698848
  C   4.85087366038011     15.34286504784590      7.28220251134057
  H   4.30692708240650     16.06626490355714      7.88372520749930
  C   4.97919917976663     15.55366086276834      5.90798413273545
  C   4.29973086389475     16.75830057008780      5.28293701813291
  H   4.58692995462389     16.80774669701131      4.22834128431960
  C   2.77497403487847     16.57772545101941      5.34016772850347
  H   2.46882986047141     15.66748581609082      4.81261435211676
  H   2.26761233529506     17.43212916749851      4.87886156080658
  H   2.43077860232933     16.50121842801771      6.37781198466180
  C   4.72214399835757     18.07780498661295      5.94035753441847
  H   5.81046587452054     18.19716114067818      5.92070938347171
  H   4.39024278642133     18.13295003376278      6.98314898615523
  H   4.27489020906308     18.92260146593436      5.40473344957626
  C   7.01520446405820     12.43196467412872      4.94637785778440
  H   6.71389216731693     12.52232117336219      3.89740695259465
  C   6.76414261332161     10.98202353836519      5.37060834318322
  H   5.69385950541932     10.75057540356539      5.38352438226070
  H   7.17376928044577     10.76705614904186      6.36348324397137
  H   7.25332874885785     10.30317518164548      4.66379774433231
  C   8.51015416517054     12.77226422883045      5.01984931075882
  H   8.70075888847720     13.78846879016192      4.65939074613442
  H   9.09513496157008     12.07844679338590      4.40520841220488
  H   8.86467677027497     12.70315516202404      6.05556926863570
  C   7.12833261875315     13.41147013442133      1.72466469963923
  H   7.15089442989359     12.40144404373402      1.33521460386847
  C   7.99654477363298     14.29443776759489      1.94931790930925
  H   8.96485770506997     14.75420483623636      2.00028370553365
87
si+1hcch_4+2_+1hcch_1+2
  Si  9.02621189803308      7.96641234860125     14.16909465377814
  N   8.42819551637850      7.06814344819634     15.62422947142830
  N   7.26114807021811      9.00539116277013     14.40141242883968
  C   8.00259468831060      8.17285776888351     16.50287521498578
  C   6.93866981541051      8.88369484576054     15.63803671293904
  C   5.77578037104096      9.18391403498027     16.44332024287227
  C   6.01327821826169      8.57411504563106     17.70239225090696
  C   7.26134079516013      7.92495825946230     17.79013573614580
  C   7.59199155959217      7.27651721148341     18.95424668570667
  H   8.53933560490995      6.75591121849572     19.06389644438934
  C   6.65842277390794      7.28013985519822     20.02426975495821
  H   6.92081644545810      6.75944525214034     20.94082646982580
  C   5.43644100507648      7.91660951947873     19.94049501336925
  H   4.74823980152965      7.89576082401387     20.78138790532839
  C   5.07196202343631      8.59328858372414     18.74831820317836
  C   3.85728674625368      9.27304299862660     18.48419595296502
  H   3.09138718331475      9.31755733794803     19.25468757829678
  C   3.63090615677898      9.87419610409732     17.25578607699728
  H   2.68841655729330     10.38643874449580     17.08631441894018
  C   4.57838280098062      9.83841218629508     16.21086118262788
  C   8.71549284339500      5.79860204488724     16.18553386385124
  C   10.03693321158828      5.40431852484198     16.50571492491749
  C   10.24309731323786      4.16805006539405     17.12492699459709
  H   11.25465816834741      3.86718073609303     17.38535318289607
  C   9.18494811935011      3.32486228712177     17.42975827014335
  H   9.36709031284289      2.37384380352759     17.92310658947795
  C   7.89361222261995      3.69795244503453     17.08239784950710
  H   7.06817498295428      3.02175317414916     17.28987989795867
  C   7.63975444253155      4.91627592915247     16.45309909981066
  C   11.24535305141417      6.28169158414775     16.24464172537010
  H   10.92586875429360      7.12251847456754     15.62177245594340
  C   12.35377399737393      5.54541554701524     15.48244549720616
  H   13.15496771340811      6.24560222135967     15.22101419422050
  H   11.96750712705353      5.10453470893733     14.55758619609228
  H   12.79844499485203      4.74404220210210     16.08249014049579
  C   11.77621818022839      6.87480522205046     17.55601400761486
  H   10.99917100156918      7.45637373996840     18.06409361300988
  H   12.62699144614857      7.53854115597380     17.36238991519849
  H   12.10785342640598      6.08059150281963     18.23552140743215
  C   6.22664253297881      5.21470021202161     15.99073063592274
  H   6.19240651010873      6.26053257447033     15.66914097093686
  C   5.91109558287040      4.33937478829564     14.76742041198587
  H   4.89371704974718      4.52534683176814     14.40825691431153
  H   5.98956259321692      3.27707099347872     15.02611286369673
  H   6.61248167795252      4.54084710023021     13.95019343694700
  C   5.16967884747237      5.02098792668606     17.08341097591265
  H   4.19117813361221      5.35400347667329     16.71804772139426
  H   5.41407380269501      5.59624376035528     17.98213746670064
  H   5.07196594614773      3.96795944901693     17.37077585990177
  C   6.46198876928023      9.70565041101946     13.44558008468018
  C   6.60619490577860     11.10265310887691     13.34577122402323
  C   5.84072285263033     11.76760594478396     12.38822628908224
  H   5.93696139395068     12.84381256764800     12.28164629596542
  C   4.96287560482435     11.07526841921608     11.56272487663924
  H   4.37689005654378     11.61215657265011     10.82195667130166
  C   4.83572034007112      9.69960898395314     11.68442869265611
  H   4.14252760852372      9.16663462981363     11.03944630007078
  C   5.58354220751081      8.98505132426296     12.62304021478170
  C   7.60664532326245     11.86239938467539     14.19553993038947
  H   7.82323946591268     11.26960620485670     15.09085558685772
  C   8.92399312231194     12.01787633617312     13.42064405033924
  H   9.32185231022234     11.04349145610359     13.11700961084757
  H   9.67666717950386     12.52055596755750     14.03852313694540
  H   8.76424751106410     12.61208403217341     12.51327976336727
  C   7.08563998064127     13.22306372871578     14.66909909387025
  H   7.79227139384827     13.65938246702962     15.38302640931410
  H   6.11399056649344     13.12544403314210     15.16539902394343
  H   6.97929831076837     13.93236267631047     13.84164030724456
  C   5.38720087243063      7.48771654296190     12.75696526714357
  H   6.09990355609655      7.10829137069304     13.49789880623418
  C   5.67098702883198      6.75803448170237     11.43804181314929
  H   6.68336880301216      6.97426023243020     11.08209671619966
  H   4.96406421103740      7.05404412370203     10.65521091310811
  H   5.57944268786718      5.67584354502220     11.58200805174700
  C   3.96814119552636      7.18659150985565     13.26258368088208
  H   3.80920862699034      6.10692323743840     13.34268097999721
  H   3.21630470627038      7.58520287777744     12.57216026957796
  H   3.79659458096771      7.63444152974536     14.24789535339094
  C   9.81390844159740      9.28025710636836     15.41092015333165
  C   9.16489962484104      9.19158177051434     16.57087761338307
  H   9.29806062389669      9.79287786506637     17.46928667426362
  C   8.66099046103662      9.36370437649016     10.46732843525542
  H   8.90303944896950      8.70703364078684     11.27856718760666
  C   8.37876965190545     10.11580379091697      9.57194123440078
  H   8.12671369359379     10.77970148798403      8.77775457170078
  H   10.63274917809756      9.97602236161310     15.24642398474978
  H   4.36545686096622     10.31162743269591     15.25711737977309
87
si+1hcch_4+2_+1hcch_1+2
  Si  8.91210912541543      7.75771963841612     13.95584556218951
  N   8.41009309102373      7.01291923256222     15.53652894878979
  N   7.22852005780821      8.87804586320776     14.19303884372125
  C   8.09392159566662      8.21296182380647     16.31809695022727
  C   6.97892329606619      8.85861643041364     15.45974818071467
  C   5.86175276228655      9.21565184637765     16.30110213938847
  C   6.19148558351582      8.74907736457719     17.60128467032862
  C   7.44821789582306      8.11553909353199     17.67295933959952
  C   7.85200428199126      7.57104037500828     18.86793165135893
  H   8.80390893956528      7.05670192075395     18.96387672267327
  C   6.98870073731165      7.67466769690227     19.98908773545220
  H   7.31067810791885      7.24142970610511     20.93180135831207
  C   5.75737933266411      8.29578279042993     19.92132497784685
  H   5.11975271267753      8.34666367286634     20.80001602288564
  C   5.31105917446368      8.85065946489501     18.69514865425486
  C   4.05703179801049      9.45788216522790     18.43722964362170
  H   3.33495374882744      9.55730152870358     19.24397771393758
  C   3.73235430641516      9.90152202700055     17.16472555271250
  H   2.75720604919794     10.34923597650305     16.99640374100521
  C   4.61823631507091      9.78358457548023     16.07382156680311
  C   8.62441194131468      5.76367666572475     16.16017405671834
  C   9.93143181476607      5.30196280313978     16.45025268906458
  C   10.08655370891272      4.08237496723021     17.11458931953039
  H   11.08695517903972      3.72942892223103     17.35215542670923
  C   8.99057252335055      3.31733099919708     17.48747241369211
  H   9.13322992251742      2.37573476644789     18.01100955456473
  C   7.71161152066006      3.75633928161657     17.17253539954438
  H   6.85539922963229      3.14220138687881     17.44056246620879
  C   7.50741243248118      4.96477627040559     16.50562445458266
  C   11.17281235547678      6.10072827665229     16.10373743031266
  H   10.87603049934518      6.90334904020885     15.42218590812623
  C   12.23300094771404      5.25990746668687     15.38235673218083
  H   13.05219031364817      5.90316280861391     15.04184504424639
  H   11.80635314579892      4.75664891702525     14.50824185318954
  H   12.66542927113303      4.49533803390484     16.03724570114500
  C   11.75739258852302      6.76538604891492     17.35667539283563
  H   11.02342530240765      7.43012124856577     17.82508875362566
  H   12.64051535393819      7.36255106372993     17.10081644120855
  H   12.05435291981359      6.00968755425659     18.09383054241959
  C   6.09398964284292      5.35265376189336     16.11644961688358
  H   6.12407287645960      6.37120759924121     15.71609829939730
  C   5.59305636214488      4.43178836310709     14.99344298918641
  H   4.56714577624364      4.69210471493317     14.71184536539991
  H   5.60107216538545      3.38484352600474     15.31808367485071
  H   6.22945752775197      4.51610855906610     14.10533850063521
  C   5.12321726097348      5.33465091223517     17.30321647183880
  H   4.15456577621084      5.75219025720862     17.00415408523735
  H   5.50777402658059      5.92543263744050     18.14026914080603
  H   4.94693145081344      4.31414230802758     17.66198589766969
  C   6.45437146625185      9.63799242693364     13.26872785908493
  C   6.47352894091871     11.04844608976144     13.35466908643134
  C   5.77569351555388     11.76157120593538     12.37818309315768
  H   5.78997300452598     12.84751683699330     12.40554536986817
  C   5.06874992458931     11.11630197863539     11.37201230354712
  H   4.53576425600564     11.69663300713783     10.62418948845522
  C   5.03832292598084      9.72957784907937     11.32971638837115
  H   4.46473534938114      9.22981291467740     10.55432900337378
  C   5.73177774570459      8.96561617593988     12.26872343605569
  C   7.22285828186414     11.82561940428672     14.42875846598162
  H   7.55842643330760     11.13107132610801     15.20376849116163
  C   8.48129665959782     12.50530702919895     13.86926610852786
  H   9.22194420379154     11.76805590107332     13.54660443470614
  H   8.94861667466731     13.12288280826221     14.64459395695768
  H   8.23604874152878     13.15269444851968     13.01952218122146
  C   6.32064519090166     12.86494500088389     15.11145906857848
  H   6.84621911379496     13.30561221891598     15.96534607628731
  H   5.39304345519670     12.41399693962836     15.47742699734918
  H   6.05709339128435     13.68018682767240     14.42922082459510
  C   5.61903227244929      7.45426138231937     12.24340346756724
  H   6.37235235415683      7.04005217467997     12.92388085769433
  C   5.88411915697137      6.86549942584981     10.85366137040458
  H   6.84080807631536      7.21700405754392     10.45554334106620
  H   5.09572279745181      7.13551122424609     10.14260591738241
  H   5.91374217200181      5.77204286892324     10.91346612609562
  C   4.23512585801279      7.03362776000880     12.76260955390565
  H   4.13258806809316      5.94408669360824     12.73684401162472
  H   3.44292077979763      7.46632747366167     12.14045335482997
  H   4.08100287161549      7.37065785899161     13.79437507475929
  C   9.83635947822044      9.13977005715211     14.95784004005980
  C   9.29017783063026      9.18998664111739     16.17565951372226
  H   9.52675846009955      9.87393907080556     16.98916325643713
  C   9.30099721339468      8.31153517241640     11.66547994203414
  H   9.53179119893481      7.38774792897425     11.17510581208229
  C   9.16459549641939      9.53759750704021     11.53366695638692
  H   8.92780511387978     10.51575302094050     11.89379915775003
  H   10.65803054907858      9.77963381758264     14.64803820649076
  H   4.32433406398596     10.12855717813915     15.08750882049223
83
si+hcch_oxidative_addition
  Si  6.65454774351117      5.29812767198682      4.20643470074982
  N   7.98558994098862      5.98215177572430      5.11616636646574
  N   6.01687536828036      4.42167705598047      5.58348289652642
  C   7.90248791840266      5.51585258642353      6.43252679655996
  C   6.84280442687409      4.67948679824874      6.68407343212582
  C   6.85810287219800      4.27366825769705      8.07913318668808
  C   8.00164558669262      4.92217559193138      8.63009260166929
  C   8.67550426537572      5.70689379958557      7.64888194391263
  C   9.81616217833374      6.38234835547021      8.03130052877948
  H   10.38593759925615      6.98787624017504      7.33129876744152
  C   10.25376810518123      6.27153029910790      9.38121518928584
  H   11.15150963788535      6.80904766844483      9.67413678753874
  C   9.58863539650429      5.51250268639212     10.32185054689710
  H   9.95775820776566      5.45577241805501     11.34262131360379
  C   8.41186320142936      4.79702430607611      9.94923758358709
  C   7.61492640647707      3.96260331626649     10.78882953703869
  H   7.88510199747410      3.82750031751239     11.83294661213497
  C   6.50537084474390      3.32922797462059     10.26824641611339
  H   5.90713132711606      2.69356651818272     10.91527066314721
  C   6.10651761940316      3.46764408779817      8.90883370514744
  H   5.22974535713333      2.93504993242515      8.54963010816627
  C   9.15350390639302      6.66079427131328      4.64846307463568
  C   9.17011475233278      8.06723807240845      4.62753080075660
  C   10.33928983937573      8.70632699862583      4.20800020346832
  H   10.37876939663456      9.79234732457076      4.19056879120629
  C   11.45492818958299      7.97566726121646      3.82052642474718
  H   12.35686300089132      8.49058634387570      3.50078015962806
  C   11.41903829594320      6.58706457260543      3.84072524122839
  H   12.29698605297408      6.02389486867144      3.53507501364867
  C   10.27310744361779      5.90414345942868      4.25201761980445
  C   7.97828380349085      8.89146666141088      5.07436172143185
  H   7.15234000190855      8.20244905154497      5.27808308655324
  C   7.51736135185936      9.86156393707079      3.97910647682394
  H   7.30701066936760      9.32941571479145      3.04588601871501
  H   8.27575767865567     10.62571146218269      3.77483256836029
  H   6.60243087790116     10.37552765502046      4.29458266740988
  C   8.29024760424134      9.64217427951070      6.37720766907844
  H   8.57741081927209      8.94661956335963      7.17255922481312
  H   7.41023332173662     10.20230670768981      6.71273081187105
  H   9.11112823285861     10.35454464598166      6.23394797636901
  C   10.27037772030950      4.38704827825848      4.27551545067159
  H   9.26987005417670      4.05423940305428      4.57105195103861
  C   10.56005190262809      3.80044986180286      2.88764659181936
  H   9.85157060487932      4.17931147961222      2.14342425563149
  H   10.47780715296832      2.70828762296478      2.91624714902159
  H   11.57230721966444      4.05089442612985      2.55102932149591
  C   11.25606346369405      3.84534185900750      5.32018951158271
  H   11.02701205867487      4.23712665056282      6.31665536933204
  H   12.28610603117846      4.12506077059149      5.07073775064928
  H   11.20270627161326      2.75138686738305      5.35924137850581
  C   5.09869990770044      3.32522247841447      5.59965565573586
  C   3.72316749194940      3.58084516986333      5.74331136704003
  C   2.84913018308236      2.49150196740030      5.77518670456284
  H   1.78259036547873      2.66505529648945      5.89144214875065
  C   3.32294750523142      1.19036433315781      5.67322136880694
  H   2.62802896554262      0.35543125024265      5.70115862122635
  C   4.68566908432187      0.95523130205245      5.53783818051597
  H   5.04689252839133     -0.06676102465772      5.45719132698475
  C   5.59729176178342      2.01135933688109      5.49976601104187
  C   3.18148436713106      4.98698142554076      5.91356667143260
  H   4.00909519643943      5.68606124368708      5.75899369059947
  C   2.09625321119862      5.31368193715461      4.88057894821007
  H   2.46188147546445      5.15161327140041      3.86142891100415
  H   1.79398834746356      6.36291170874802      4.97304930801248
  H   1.20292974640358      4.69598237694276      5.02631590509705
  C   2.66104337160591      5.19302956136424      7.34417760678511
  C   7.07800654590170      1.71827477247126      5.33715808039936
  H   7.62412852102600      2.66430710364493      5.40746419790022
  C   7.36977538157725      1.11433057931366      3.95623504909529
  H   8.44718679559752      0.95520338492462      3.83272143950678
  H   7.02653655254687      1.77731516725184      3.15495580825022
  H   6.86862793821489      0.14708569075872      3.83578461738917
  C   7.60511679785330      0.81008267083326      6.45616881507088
  H   7.39970222243317      1.24145871722790      7.44116444572596
  H   8.68878873128341      0.68262629251909      6.35674700007143
  H   7.14622513922097     -0.18410196618607      6.41392428701636
  C   5.51356546631313      6.56169981747966      3.53460578218557
  C   4.75616772237487      7.39854769216472      3.09266809841734
  H   7.04350333725912      4.44897458371274      3.05234429681311
  H   1.82308200203802      4.51908250175318      7.55729848819066
  H   2.31162041793698      6.22302405827666      7.47785814362812
  H   3.44900878815740      4.99967380326868      8.07996343982882
  H   4.08897995857706      8.13813588941234      2.70912185626459
  83
si+hcch_oxidative_addition_TS
  Si         -0.49261113028500      0.06287630631008     -1.73270466320177
  N           0.67736488997795      0.94959262896012     -0.78907138195112
  N          -1.23096322044242     -0.66059635346823     -0.32541025574799
  C           0.49124341703421      0.64489198627302      0.55042269701790
  C          -0.55191406236181     -0.22708637647067      0.80440997592374
  C          -0.53576916651924     -0.60899094190763      2.20950504564104
  C           0.56956181611481      0.09777261364693      2.75970936743735
  C           1.24284446593195      0.87474905079613      1.77640026468701
  C           2.34460491672090      1.60852493327824      2.16286362018620
  H           2.90154138425083      2.22071828998852      1.45867218330868
  C           2.75304986284085      1.55217914196710      3.52292693646905
  H           3.62413530617762      2.12876668376130      3.82093429694632
  C           2.08894857086922      0.79958925939222      4.47085101451342
  H           2.43773581275432      0.78395504615637      5.50014382261803
  C           0.94627969112946      0.03615037148671      4.09725522275683
  C           0.16471252188098     -0.80593943894477      4.93907985363041
  H           0.41642682339293     -0.90249083891390      5.99201942493408
  C          -0.90593254401795     -1.50092299072293      4.41339202698410
  H          -1.49291275905297     -2.14065362576751      5.06623660557869
  C          -1.27921020949162     -1.41613261238225      3.04443324387662
  H          -2.13411961913874     -1.98111794862983      2.68312293983306
  C           1.86903898190262      1.62797452697350     -1.21954143320075
  C           1.81494549739911      3.01444202036888     -1.44063004585914
  C           2.99816462697435      3.66024369016587     -1.80399795176019
  C           4.18539726089023      2.95150178912849     -1.94529453741076
  H           5.09598961535629      3.47230293432016     -2.22876202016344
  C           4.21071979864087      1.57953549682137     -1.73365375435156
  H           5.14214033163337      1.03415347780495     -1.85951007405763
  C           3.05458185185722      0.88783567329342     -1.36439311605912
  C           0.52762223903900      3.78911243115753     -1.24052830644334
  H          -0.31003256217846      3.09431230786516     -1.37721870775280
  C           0.34168995602320      4.91601490976836     -2.25994067951214
  H           0.46413564244775      4.54970201527191     -3.28464229760058
  H           1.04833001480915      5.73818957319847     -2.09968615382365
  H          -0.66892401055316      5.32704319298578     -2.16620433077871
  C           0.45000264064937      4.33582398815085      0.19366720582638
  H           0.49065746500404      3.52920369840900      0.93248078954962
  H          -0.48806999406246      4.88315897868855      0.33816573525731
  H           1.28271412486167      5.02220674346039      0.39117239637286
  C           3.11241279142856     -0.61515611214994     -1.16140357416101
  H           2.12780947587543     -0.95790007453083     -0.82270087783460
  C           3.41718404920012     -1.32669571029415     -2.48774643200349
  H           2.67345593766096     -1.07232939510777     -3.25103797687561
  H           3.40960416934989     -2.41319930724764     -2.34786076507341
  H           4.40406429709419     -1.04033456322763     -2.86814533744224
  C           4.12554594169338     -1.00871741409044     -0.07865095783571
  C          -2.14846383061895     -1.76572660619839     -0.25043780014141
  C          -3.52809723511018     -1.50386434555691     -0.27265783240367
  C          -4.39690652347553     -2.59324189966313     -0.17916246687407
  H          -5.46947386817753     -2.42637445616349     -0.19369633718379
  C          -3.90829335840134     -3.88897983854603     -0.06738696776765
  H          -4.60031250635556     -4.72393950665495      0.00129428054639
  C          -2.53913801352615     -4.12263291780000     -0.04467446166614
  H          -2.17201531120343     -5.14155221247877      0.03680518355590
  C          -1.62987352658980     -3.06663483403750     -0.13075477855727
  C          -4.04762459701804     -0.08206202555129     -0.33194708208331
  H          -3.30656444971721      0.52951655833176     -0.86191676414461
  C          -5.36573790525506      0.05433894334204     -1.09684230050256
  H          -5.30544756681449     -0.41656633917519     -2.08378970362758
  H          -5.59133996591212      1.11590799370415     -1.24176162698932
  H          -6.20711830648378     -0.38943101592809     -0.55259057174968
  C          -4.18199728255787      0.49109047133715      1.08858141518366
  H          -3.22587693161910      0.47066138737410      1.62146593641273
  H          -4.90958394865508     -0.08826386704237      1.67032294952085
  H          -4.52532774338255      1.53061272844789      1.04502526031695
  C          -0.13685636228541     -3.34194033722569     -0.14369575872664
  H           0.38727690501345     -2.40651851267550      0.07950282790835
  C           0.30387022473230     -3.80348068512527     -1.54147449634529
  H           1.38832647043371     -3.95845959956056     -1.56944964784175
  H           0.04303644895970     -3.06220534860063     -2.30606437950672
  H          -0.18656751207476     -4.74747180994116     -1.80596343032290
  C           0.29040592033020     -4.35460386363881      0.92454092961784
  H          -0.06360430219020     -4.05576342620347      1.91672702036865
  H           1.38339468587270     -4.41831566524794      0.95566761743762
  H          -0.09144886781199     -5.35842250707371      0.71011693090262
  C          -2.66927186147562      2.34877389440684     -3.48049268046117
  C          -2.14136076217165      1.89208496316780     -2.46114238860003
  H           2.99096501565003      4.73175188470762     -1.97927083185035
  H           5.14807688131189     -0.75083157052038     -0.37595906946359
  H           4.08902491219683     -2.09042658030401      0.09201717049600
  H           3.90594859625148     -0.50366357954225      0.86753793440234
  H          -1.24519549749442      0.62086361102395     -2.94610191490453
  H          -3.15102493513754      2.78151085861894     -4.33150120340398