51
Silica model
O       0.19500      1.10992      9.54871
Si      0.38958      2.33464      8.46888
O       1.51654      3.41236      9.02634
Si      2.63487      4.49301      8.46638
O       1.96050      5.99946      8.33184
Si      0.48886      6.69735      8.06601
O       0.50126      8.10286      8.92078
O      -1.09303      3.04531      8.33080
Si     -1.75660      4.53762      8.06198
O      -0.74297      5.72784      8.59831
O       0.88785      1.74766      7.00215
Si      0.68344      2.04195      5.38809
O      -0.79429      2.74084      5.12489
Si     -1.47644      4.24112      4.98065
O      -2.71991      4.14286      3.92260
Si     -3.17302      5.00580      2.54195
O      -3.16216      4.67156      8.88761
Si     -4.27273      3.57825      9.54091
O      -2.05214      4.73714      6.44732
O       0.77408      0.63018      4.56536
Si     -0.35354     -0.45652      3.93252
O       1.89413      3.02383      4.83794
Si      2.91008      4.21171      5.38708
O       3.20921      3.99607      6.99835
O       3.87582      4.54588      9.53117
Si      4.67688      5.77880     10.36377
O       2.24124      5.70210      5.13735
Si      0.75026      6.40510      4.97827
O       0.28168      7.00125      6.45087
O       4.32098      4.14231      4.56116
Si      5.12346      2.94334      3.68263
O       0.80241      7.60937      3.85946
O      -0.35745      5.32123      4.41197
H      -5.49617      4.36805      9.85621
H      -3.71716      2.97364     10.78530
H      -4.59336      2.50841      8.55182
H      -0.97608      0.11518      2.70377
H      -1.40845     -0.76142      4.94258
H       5.10761      1.65165      4.42896
H       4.47405      2.76922      2.35141
H      -0.35731      8.52712      9.00973
H       6.52456      3.41927      3.50961
H       3.75722      6.41411     11.35066
H       5.18643      6.80394      9.40735
H       5.81551      5.12689     11.06980
H       1.51725      8.24163      3.97903
H      -2.16090      4.81512      1.46348
H      -3.31303      6.45611      2.86014
H      -4.48613      4.44408      2.11779
H       0.40456     -1.69350      3.59369
H       1.00488      0.65274      9.79369
42
HOsitBu3
O       0.56115     -3.71283     -1.23126
Si      1.15819     -4.92429     -2.27230
C      -0.19495     -5.20389     -3.66571
C      -0.00869     -6.54996     -4.38612
C       2.85465     -4.26283     -2.99334
C       2.69953     -2.78875     -3.41757
C       1.35480     -6.42937     -1.05247
C       1.95994     -5.93797      0.27808
C       3.95329     -4.28431     -1.91558
C       3.34447     -5.08506     -4.19665
C      -0.01420     -7.04362     -0.70757
C       2.24690     -7.53962     -1.63349
C      -0.15785     -4.08707     -4.72469
C      -1.60102     -5.16017     -3.03638
H       0.31949     -2.89289     -1.67093
H      -0.77262     -6.66792     -5.16812
H       0.96802     -6.63000     -4.87474
H      -0.11167     -7.40110     -3.70617
H      -0.97978     -4.23269     -5.44023
H      -0.29447     -3.09028     -4.28851
H       0.77029     -4.07730     -5.30251
H      -2.36058     -5.24120     -3.82699
H      -1.77671     -5.97442     -2.33160
H      -1.77843     -4.22177     -2.50129
H       2.31949     -8.37170     -0.91884
H       1.84971     -7.95141     -2.56756
H       3.26724     -7.19588     -1.82879
H       0.11938     -7.82196      0.05722
H      -0.70547     -6.30021     -0.29820
H      -0.49262     -7.52254     -1.56709
H       1.98628     -6.77212      0.99374
H       2.98314     -5.57193      0.17248
H       1.36062     -5.13560      0.71709
H       3.66438     -2.40672     -3.78001
H       1.97498     -2.64258     -4.22193
H       2.40553     -2.15684     -2.57184
H       4.31386     -4.70097     -4.54585
H       3.48914     -6.14148     -3.94654
H       2.65760     -5.03654     -5.04698
H       4.86501     -3.81497     -2.31263
H       3.66075     -3.72359     -1.02189
H       4.22412     -5.29829     -1.60844
5
Methane
C       6.99098     -1.51536     -2.39461
H       7.38404     -2.01504     -3.28230
H       6.55672     -0.55500     -2.67934
H       7.80021     -1.35157     -1.68028
H       6.22199     -2.14018     -1.93593
86
1-Cl
Cl     -0.42170     -3.03824      4.11401
W       1.35478     -3.89457      2.81658
O       1.91908     -5.26199      3.62892
O       0.05240     -4.59948      1.70386
Si     -1.22273     -5.20585      0.67662
C      -2.17515     -6.50812      1.77998
C      -1.37412     -7.81356      1.93301
O       2.39196     -2.54836      3.55032
Si      3.40547     -1.28545      4.20637
C       3.29550      0.16359      2.89993
C       3.76099      1.49776      3.51362
Cl      2.68852     -3.67456      0.88243
C       2.59779     -0.85425      5.93437
C       1.31624     -0.01830      5.76362
C       5.17400     -2.10336      4.35298
C       5.23350     -3.09642      5.52786
C       2.19440     -2.13466      6.69115
C       3.58075     -0.05243      6.80889
C      -0.28953     -6.00711     -0.84363
C       0.91937     -6.83786     -0.36963
C      -2.27398     -3.62341      0.21417
C      -1.33782     -2.43440     -0.07461
C       0.25778     -4.93346     -1.80106
C      -1.23931     -6.92203     -1.63905
C       6.25087     -1.02421      4.57323
C       5.52646     -2.90436      3.08632
C       4.16437     -0.11646      1.66066
C       1.84686      0.31951      2.39878
C      -3.15398     -3.88345     -1.02284
C      -3.19510     -3.19022      1.36858
C      -3.54066     -6.84754      1.15313
C      -2.40433     -5.96758      3.20328
H      -4.04282     -7.61043      1.76417
H      -4.20889     -5.98246      1.11192
H      -3.45403     -7.25269      0.14014
H      -2.95031     -6.72227      3.78663
H      -1.46179     -5.77272      3.72069
H      -2.99218     -5.04878      3.22982
H      -1.90827     -8.48248      2.62212
H      -1.25796     -8.35534      0.99049
H      -0.37982     -7.63994      2.35662
H      -3.76127     -2.99209     -1.23320
H      -2.56990     -4.09152     -1.92379
H      -3.84892     -4.71639     -0.87341
H      -3.71048     -2.26108      1.08692
H      -3.96986     -3.92909      1.59053
H      -2.63710     -2.98841      2.28734
H      -1.94094     -1.55830     -0.35079
H      -0.75774     -2.15743      0.81157
H      -0.63787     -2.62042     -0.89146
H      -0.70893     -7.32318     -2.51382
H      -1.58339     -7.77971     -1.05366
H      -2.12224     -6.39367     -2.01328
H       1.42544     -7.26203     -1.24831
H       1.65014     -6.22310      0.16133
H       0.64350     -7.67255      0.27682
H       0.81791     -5.42595     -2.60819
H      -0.53225     -4.34525     -2.27549
H       0.94777     -4.25017     -1.29850
H       1.80418      1.14104      1.67016
H       1.49982     -0.58281      1.88548
H       1.13431      0.55027      3.19292
H       4.01151      0.68697      0.92632
H       5.23325     -0.13705      1.89053
H       3.89770     -1.05903      1.17395
H       3.72522      2.28481      2.74755
H       3.12705      1.82887      4.34116
H       4.79265      1.45333      3.87863
H       0.86612      0.15212      6.75168
H       1.50582      0.96591      5.32693
H       0.57020     -0.53361      5.15242
H       3.08415      0.22650      7.74859
H       4.47070     -0.62902      7.07844
H       3.91228      0.87655      6.33359
H       1.74263     -1.85134      7.65217
H       1.44941     -2.71285      6.13983
H       3.03890     -2.78897      6.91264
H       7.23076     -1.50614      4.69519
H       6.33525     -0.33966      3.72413
H       6.07255     -0.42490      5.47147
H       6.52429     -3.34754      3.21246
H       4.82407     -3.72347      2.91428
H       5.55370     -2.29525      2.18162
H       6.21475     -3.59131      5.52985
H       5.12036     -2.61119      6.50095
H       4.47555     -3.88175      5.44270
110
1-Bu
C      -1.56168     -4.43818      2.43910
W       0.08089     -3.09538      1.99876
O      -0.20039     -2.36842      3.72006
Si     -0.57503     -1.29315      5.01693
C      -2.50890     -1.44308      5.30337
C      -3.28367     -1.31152      3.97754
C      -1.05441     -5.59142      3.31653
C      -2.13484     -6.64335      3.60375
C      -1.63837     -7.79116      4.47979
C       2.09522     -3.60021      2.65274
C       3.25196     -2.61071      2.47668
C       4.55673     -3.04169      3.16751
C       5.18354     -4.31817      2.61214
O       0.39989     -4.19464      0.49663
Si      0.51652     -4.75571     -1.12829
C       0.59616     -6.70423     -0.94559
C       1.09202     -7.39617     -2.22735
O      -0.22578     -1.65642      1.12485
C      -1.07875     -4.12527     -2.07699
C      -2.34025     -4.26326     -1.20588
C       2.16776     -3.98646     -1.85144
C       2.24444     -4.15091     -3.38054
C      -1.29432     -4.92307     -3.37678
C      -0.97048     -2.63232     -2.43914
C       0.48028     -1.97675      6.52070
C       0.42320     -3.51502      6.56250
C      -0.04136      0.50992      4.46082
C       0.08297      1.44881      5.67555
C      -0.01412     -1.43475      7.87378
C       1.96535     -1.59996      6.36787
C       2.26263     -2.48677     -1.51460
C       3.40846     -4.65987     -1.23934
C       1.53824     -7.08513      0.21249
C      -0.78689     -7.28089     -0.59166
C       1.30614      0.48059      3.71796
C      -1.05647      1.12733      3.48149
C      -2.86786     -2.81244      5.90751
C      -3.02466     -0.35092      6.25913
H      -2.15363     -4.50831     -3.92224
H      -0.43340     -4.87716     -4.05104
H      -1.51525     -5.97773     -3.18800
H      -1.92155     -2.30203     -2.88089
H      -0.78289     -2.00786     -1.56022
H      -0.19226     -2.43277     -3.18108
H      -3.21611     -3.94569     -1.78948
H      -2.52877     -5.28585     -0.87118
H      -2.28990     -3.61678     -0.32591
H       1.08554     -8.48643     -2.08688
H       0.46074     -7.18011     -3.09491
H       2.11812     -7.11392     -2.48183
H      -0.69434     -8.35934     -0.39951
H      -1.20065     -6.82496      0.31376
H      -1.51753     -7.16284     -1.39675
H       1.51353     -8.17401      0.36040
H       2.57759     -6.80859      0.02654
H       1.23162     -6.61641      1.15174
H       3.23333     -2.10104     -1.85756
H       1.48769     -1.88961     -1.99639
H       2.19456     -2.30125     -0.44016
H       3.20062     -3.74963     -3.74511
H       2.19346     -5.19752     -3.69719
H       1.45151     -3.60487     -3.89954
H       4.31250     -4.14624     -1.59636
H       3.41292     -4.60284     -0.14652
H       3.50480     -5.71035     -1.52768
H      -2.36919     -3.91004      2.95520
H      -1.97162     -4.83214      1.50509
H       0.32551      2.46357      5.32965
H      -0.84485      1.52081      6.25224
H       0.88005      1.14823      6.36181
H       1.58802      1.50741      3.44441
H       2.12190      0.07225      4.31824
H       1.23326     -0.09268      2.78996
H      -0.66688      2.09115      3.12398
H      -1.21554      0.49453      2.60337
H      -2.02369      1.33226      3.94909
H       0.64079     -1.79814      8.67834
H      -0.00511     -0.34131      7.91986
H      -1.02735     -1.77241      8.11144
H       2.54513     -2.06800      7.17621
H       2.38418     -1.95447      5.42087
H       2.13942     -0.52275      6.43307
H       1.04669     -3.88025      7.39092
H      -0.58496     -3.90299      6.72177
H       0.81006     -3.95720      5.64034
H      -4.10359     -0.48596      6.42034
H      -2.54647     -0.38338      7.24254
H      -2.88708      0.65487      5.85175
H      -3.96098     -2.90565      5.97641
H      -2.50802     -3.64439      5.29407
H      -2.47312     -2.94159      6.91958
H      -4.34729     -1.52134      4.15982
H      -3.22247     -0.31074      3.54827
H      -2.93792     -2.01391      3.21644
H       2.32807     -4.54860      2.15371
H       1.97255     -3.82335      3.72263
H      -0.20381     -6.09603      2.83518
H      -0.68018     -5.20303      4.27297
H      -2.99065     -6.15170      4.08509
H      -2.50991     -7.03913      2.65069
H      -0.80104     -8.31727      4.00741
H      -2.42972     -8.52533      4.66331
H      -1.29205     -7.42676      5.45354
H       2.96508     -1.63075      2.87287
H       3.45190     -2.45739      1.40823
H       5.28081     -2.22039      3.08199
H       4.36591     -3.16782      4.24225
H       4.52221     -5.18237      2.73402
H       6.12301     -4.55146      3.12412
H       5.40600     -4.21676      1.54376
110
1-Bu form2
C       2.84932     -3.28891     14.08102
C       2.32823     -4.63131     14.59439
C       2.84421     -4.97947     15.99653
C       2.32348     -6.32257     16.50329
W       2.28970     -2.74530     12.07092
C       0.44592     -3.25982     11.08331
C       0.45708     -4.33795     10.00571
C      -0.93207     -4.61416      9.41955
C      -0.92144     -5.70040      8.34578
O       1.15022     -1.39862     12.92593
Si      0.05761     -0.34311     13.70674
C      -0.94100     -1.37064     15.05205
C      -0.07514     -1.69907     16.28172
O       2.82301     -4.32468     11.64221
O       3.52651     -1.65711     11.21515
Si      4.80984     -1.29968     10.09581
C       4.08243     -1.72776      8.33330
C       2.60846     -1.29029      8.23446
C       1.17375      1.04997     14.52464
C       0.41707      1.86762     15.58678
C      -1.12866      0.39142     12.31877
C      -2.22068     -0.61033     11.90035
C       2.40821      0.41085     15.18671
C       1.70177      2.03389     13.46602
C      -0.31477      0.72426     11.05400
C      -1.84051      1.67464     12.78643
C      -2.18369     -0.60868     15.54875
C      -1.39905     -2.71799     14.46597
C       5.08665      0.61356     10.38455
C       5.13331      0.91900     11.89362
C       6.36498     -2.38056     10.58952
C       5.98686     -3.85012     10.85082
C       6.39009      1.11966      9.74095
C       3.91652      1.42600      9.80147
C       7.01605     -1.85715     11.88231
C       7.42279     -2.34211      9.47003
C       4.87479     -1.02670      7.21418
C       4.11592     -3.24460      8.07056
H       8.31403     -2.89890      9.79198
H       7.06927     -2.81374      8.54828
H       7.74964     -1.32653      9.22494
H       6.89352     -4.40321     11.13532
H       5.26447     -3.95871     11.66246
H       5.56443     -4.34842      9.97742
H       7.82564     -2.53840     12.17933
H       7.46221     -0.86618     11.76161
H       6.30680     -1.81450     12.71556
H       6.47736      2.20462      9.89332
H       7.27926      0.66367     10.18646
H       6.42709      0.94219      8.66137
H       5.17082      2.00700     12.04274
H       4.24552      0.54485     12.40882
H       6.00994      0.49636     12.38762
H       4.03837      2.48433     10.07151
H       3.87421      1.37891      8.70966
H       2.94968      1.09804     10.19547
H       3.60187     -3.45849      7.12284
H       5.13405     -3.63171      7.97189
H       3.60943     -3.81658      8.85432
H       4.47723     -1.33168      6.23614
H       4.79482      0.06337      7.26520
H       5.93821     -1.28533      7.22384
H       2.21153     -1.57839      7.25103
H       1.98638     -1.77814      8.99041
H       2.47135     -0.21224      8.33682
H       3.94877     -3.32836     14.01677
H       2.58662     -2.47200     14.75811
H      -0.20237     -3.56375     11.92131
H       0.01742     -2.32485     10.70108
H      -2.68695     -1.19684     16.32961
H      -1.93526      0.36203     15.98868
H      -2.91932     -0.43827     14.75771
H      -1.94567     -3.28629     15.23230
H      -2.06439     -2.60800     13.60717
H      -0.54683     -3.32916     14.15584
H      -0.64578     -2.34108     16.96805
H       0.83546     -2.24264     16.01300
H       0.21539     -0.80909     16.84637
H      -2.51366      2.03117     11.99357
H      -2.45288      1.51540     13.67925
H      -1.14353      2.48915     13.00102
H      -2.79559     -0.19078     11.06230
H      -1.80913     -1.56564     11.56383
H      -2.93406     -0.81492     12.70352
H      -0.99275      1.07665     10.26340
H       0.42269      1.51151     11.22256
H       0.21694     -0.14974     10.66815
H       1.06986      2.66318     15.97393
H      -0.47720      2.35333     15.18403
H       0.11038      1.26304     16.44519
H       2.42795      2.71554     13.93151
H       2.21439      1.52394     12.64612
H       0.91217      2.65676     13.03717
H       3.04453      1.19833     15.61534
H       2.15111     -0.27388     15.99833
H       3.01112     -0.14124     14.46064
H       1.22897     -4.62796     14.62037
H       2.61625     -5.42129     13.89119
H       3.94252     -4.99196     15.97919
H       2.56009     -4.18469     16.69941
H       2.70868     -6.55074     17.50253
H       1.22899     -6.32699     16.56040
H       2.62212     -7.13937     15.83676
H       1.13266     -4.04754      9.19007
H       0.87505     -5.26202     10.42163
H      -1.61370     -4.90692     10.23031
H      -1.34275     -3.68563      8.99923
H      -1.92477     -5.88080      7.94583
H      -0.27459     -5.42147      7.50605
H      -0.54763     -6.64902      8.74731
110
1-Bu form 3
O       1.05906     -1.40221     13.24932
W       2.32839     -2.57256     12.56055
O       2.21041     -4.22150     12.97707
Si     -0.29633     -0.46817     13.83039
C       0.47458      0.94861     14.93409
C      -1.13146      0.21751     12.20073
C      -1.43290     -1.70855     14.82589
O       1.95179     -2.74165     10.68423
Si      1.89746     -3.65313      9.22011
C       0.50359     -5.01439      9.49997
C       3.69830     -2.36690     14.27100
C       4.16168     -1.69412     11.71084
C       1.41334     -2.32671      7.86460
C       3.64803     -4.47514      8.85743
C       1.54009      0.39109     15.89281
C       1.17887      2.00947     14.06884
C      -0.61617      1.65164     15.76475
C      -0.05087      0.66814     11.20015
C      -2.06668      1.40529     12.49189
C      -1.95575     -0.87180     11.49281
C      -2.85288     -1.13539     14.99667
C      -1.52077     -3.06162     14.09510
C      -0.88021     -2.00366     16.23148
C      -0.02725     -5.57324      8.16717
C       1.01181     -6.19109     10.35577
C      -0.68003     -4.40544     10.27092
C      -0.05325     -1.88505      8.01268
C       1.60150     -2.84885      6.42896
C       2.28203     -1.06827      8.05020
C       3.49265     -5.61480      7.83008
C       4.68342     -3.49532      8.27516
C       4.25523     -5.06289     10.14582
H       1.29190     -2.07439      5.71256
H       2.64291     -3.09304      6.20121
H       0.99692     -3.73724      6.22153
H       1.96606     -0.29491      7.33555
H       2.17874     -0.65406      9.05679
H       3.34375     -1.25569      7.87408
H      -0.26186     -1.06870      7.30625
H      -0.75959     -2.68924      7.78714
H      -0.27320     -1.50988      9.01584
H      -0.78069     -6.34798      8.36869
H      -0.51378     -4.80568      7.55789
H       0.75490     -6.03642      7.55862
H      -1.44595     -5.17807     10.42952
H      -0.37199     -4.04725     11.25667
H      -1.15815     -3.58006      9.73919
H       0.17656     -6.87968     10.55013
H       1.79210     -6.77575      9.86135
H       1.39332     -5.85705     11.32498
H       5.64033     -4.02104      8.14658
H       4.39656     -3.11165      7.29243
H       4.87531     -2.64016      8.92832
H       4.48218     -6.03751      7.60579
H       2.87287     -6.43479      8.19939
H       3.06802     -5.27252      6.88076
H       5.19403     -5.57992      9.89982
H       4.49847     -4.28626     10.87579
H       3.60315     -5.78466     10.64021
H       4.60610     -2.93216     14.03032
H       4.01687     -1.32258     14.39842
C       3.12662     -2.92174     15.57995
H       5.07490     -1.99214     12.23434
H       4.25244     -2.01216     10.67078
C       4.04381     -0.16061     11.73371
H      -3.46073     -1.83736     15.58408
H      -2.85814     -0.18056     15.53238
H      -3.36914     -0.98712     14.04445
H      -2.16242     -3.74190     14.67251
H      -1.95237     -2.98430     13.09529
H      -0.54116     -3.54092     14.00667
H      -1.52371     -2.74788     16.72111
H       0.12889     -2.42416     16.20050
H      -0.86591     -1.12171     16.87762
H      -2.55367      1.72188     11.55896
H      -2.86245      1.15243     13.19967
H      -1.53321      2.27616     12.88319
H      -2.33781     -0.47447     10.54202
H      -1.35430     -1.75375     11.25730
H      -2.82359     -1.19612     12.07303
H      -0.53560      1.02570     10.28095
H       0.57208      1.48274     11.57439
H       0.60620     -0.16017     10.92081
H      -0.16713      2.48061     16.32935
H      -1.41206      2.07814     15.14625
H      -1.08146      0.98400     16.49601
H       1.67011      2.74200     14.72459
H       1.95388      1.57134     13.43259
H       0.48709      2.56652     13.43191
H       1.96654      1.21800     16.47765
H       1.14081     -0.33397     16.60412
H       2.36014     -0.08430     15.34933
C       4.08812     -2.76219     16.76467
H       2.17956     -2.42931     15.83213
H       2.89132     -3.98499     15.44482
C       3.53826     -3.34092     18.06708
H       5.04094     -3.24980     16.51790
H       4.31972     -1.69711     16.90301
H       4.24735     -3.21836     18.89276
H       2.60364     -2.84745     18.35763
H       3.32750     -4.41158     17.96611
C       5.24072      0.53368     11.06944
H       3.12845      0.16358     11.21747
H       3.96051      0.20490     12.76640
C       5.14267      2.05745     11.09315
H       6.16125      0.21340     11.57519
H       5.32511      0.18479     10.03198
H       6.01156      2.52189     10.61531
H       4.24840      2.40620     10.56397
H       5.08816      2.43602     12.12031
92
1-Me 
C      -0.51480     -2.19466      3.30208
W       1.13187     -3.30899      2.45661
O       1.66181     -4.70624      3.28368
O      -0.16434     -4.09966      1.35129
Si     -1.29632     -5.13734      0.57217
C      -1.94528     -6.35806      1.95838
C      -0.89192     -7.42821      2.29822
O       2.24228     -2.04069      3.28478
Si      3.41080     -1.16426      4.19509
C       3.66863      0.50404      3.20600
C       4.35507      1.58101      4.06503
C       2.15002     -2.76808      0.62920
C       2.60745     -0.89513      5.96214
C       1.51998      0.19378      5.92843
C       5.00117     -2.30502      4.24217
C       4.80251     -3.48567      5.21054
C       1.93092     -2.18784      6.45851
C       3.66706     -0.47025      6.99614
C      -0.28476     -6.04653     -0.83756
C       1.07739     -6.52858     -0.30209
C      -2.67692     -3.93684     -0.12397
C      -2.02022     -2.68336     -0.73447
C       0.00729     -5.10568     -2.02079
C      -1.05610     -7.26355     -1.38097
C       6.24709     -1.51648      4.68376
C       5.27410     -2.92660      2.85975
C       4.52893      0.28288      1.94901
C       2.30980      1.04280      2.71789
C      -3.54349     -4.61993     -1.19675
C      -3.61099     -3.44214      0.99477
C      -3.23591     -7.06979      1.51305
C      -2.22623     -5.60072      3.26970
H       2.01663     -3.50261     -0.16731
H       1.69190     -1.82391      0.29777
H       3.21647     -2.59037      0.78284
H      -0.72387     -1.38322      2.58862
H      -1.41945     -2.79750      3.40306
H      -0.27350     -1.74117      4.26492
H      -3.54925     -7.78142      2.28980
H      -4.06803     -6.37542      1.36221
H      -3.10588     -7.64075      0.58826
H      -2.60584     -6.31002      4.01878
H      -1.31431     -5.15791      3.67932
H      -2.97488     -4.81268      3.16384
H      -1.25621     -8.03656      3.13847
H      -0.70340     -8.11625      1.46933
H       0.05939     -6.98393      2.60702
H      -4.32645     -3.92706     -1.53623
H      -2.96862     -4.90816     -2.08144
H      -4.04878     -5.51553     -0.82054
H      -4.32371     -2.71620      0.57811
H      -4.20128     -4.24619      1.44279
H      -3.06258     -2.93395      1.79361
H      -2.80288     -1.98816     -1.06965
H      -1.40244     -2.15780     -0.00034
H      -1.39282     -2.90613     -1.59992
H      -0.48552     -7.72382     -2.19993
H      -1.20507     -8.03777     -0.62293
H      -2.03809     -6.99595     -1.78408
H       1.64441     -6.99111     -1.12234
H       1.67990     -5.70544      0.09027
H       0.98771     -7.27368      0.48979
H       0.64745     -5.62557     -2.74749
H      -0.89736     -4.80185     -2.55481
H       0.53770     -4.19985     -1.71163
H       2.47225      1.94854      2.11666
H       1.79367      0.31493      2.08458
H       1.63612      1.31367      3.53338
H       4.58641      1.22037      1.37762
H       5.55622     -0.00965      2.18330
H       4.09981     -0.47368      1.28489
H       4.51864      2.48591      3.46286
H       3.75379      1.87814      4.92942
H       5.33437      1.25966      4.43438
H       1.03916      0.25608      6.91495
H       1.92085      1.18678      5.70738
H       0.73412     -0.02344      5.19865
H       3.17998     -0.27670      7.96226
H       4.41896     -1.24596      7.16895
H       4.19083      0.44797      6.71095
H       1.45845     -1.99527      7.43218
H       1.14866     -2.53190      5.77721
H       2.63070     -3.01360      6.59614
H       7.10827     -2.19643      4.74686
H       6.51573     -0.72673      3.97567
H       6.12896     -1.05621      5.66973
H       6.17154     -3.55827      2.92211
H       4.44944     -3.56954      2.54083
H       5.45590     -2.18600      2.07807
H       5.67290     -4.15439      5.14708
H       4.72409     -3.16810      6.25384
H       3.91780     -4.07904      4.95865
92
1-Me form 2
C       3.95339     -2.75052     14.03809
W       2.36809     -2.03998     12.78011
C       1.54290     -3.12408     11.12839
O       1.54153     -0.43848     13.19517
Si      1.45828      1.30405     13.17406
C       3.15979      1.90983     13.92194
C       4.28851      1.81121     12.87826
O       3.61539     -1.55996     11.69667
O       1.29897     -3.27996     13.84840
Si      0.49382     -4.53462     14.68347
C       0.90840     -6.23724     13.79412
C       2.40733     -6.30688     13.44856
C       1.17665      1.84414     11.31611
C       1.42663      3.35589     11.15319
C      -0.08244      1.65680     14.31993
C       0.26301      1.36834     15.79229
C       2.10637      1.08547     10.35191
C      -0.26266      1.54955     10.85592
C      -1.25100      0.72468     13.94814
C      -0.56055      3.11629     14.21525
C       3.06783      3.37040     14.40233
C       3.58503      1.03053     15.11336
C       1.14720     -4.49629     16.53838
C       1.27276     -3.03788     17.02058
C      -1.41285     -4.08033     14.56541
C      -1.74322     -3.60036     13.13988
C       0.20338     -5.24414     17.49861
C       2.54134     -5.13613     16.67651
C      -1.77026     -2.92120     15.51254
C      -2.32868     -5.26833     14.90997
C       0.55614     -7.44295     14.68507
C       0.13942     -6.40304     12.47141
H      -3.37941     -4.94635     14.87582
H      -2.22818     -6.09761     14.20375
H      -2.14634     -5.66181     15.91490
H      -2.80610     -3.32520     13.08155
H      -1.15874     -2.71569     12.87103
H      -1.56594     -4.36587     12.38056
H      -2.80408     -2.59879     15.32288
H      -1.71485     -3.20371     16.56750
H      -1.12548     -2.05114     15.36046
H       0.61596     -5.21399     18.51727
H      -0.79250     -4.79537     17.54591
H       0.08189     -6.29890     17.23344
H       1.70991     -3.02124     18.02924
H       1.92182     -2.44734     16.36843
H       0.30949     -2.52707     17.07725
H       2.89820     -5.00697     17.70828
H       2.53349     -6.21115     16.47696
H       3.28396     -4.67721     16.01844
H       0.45066     -7.33910     11.98574
H      -0.94200     -6.46475     12.61836
H       0.34086     -5.59175     11.76706
H       0.76730     -8.37538     14.14231
H       1.14265     -7.47237     15.60724
H      -0.50283     -7.46531     14.96082
H       2.62411     -7.25877     12.94290
H       2.70140     -5.50413     12.76632
H       3.05267     -6.25265     14.32790
H       4.17102     -3.77902     13.72056
H       4.85705     -2.15134     13.90661
H       3.65251     -2.77336     15.08744
H       2.13716     -4.03888     11.00439
H       0.50237     -3.39834     11.31025
H       1.63866     -2.54062     10.20867
H       4.05202      3.69892     14.76437
H       2.77305      4.05955     13.60455
H       2.36488      3.49573     15.23185
H       4.55482      1.38400     15.49030
H       2.88207      1.06087     15.94782
H       3.71667     -0.01618     14.82469
H       5.24243      2.07909     13.35418
H       4.39426      0.79832     12.47710
H       4.14842      2.49927     12.04010
H      -1.39430      3.28064     14.91206
H       0.22228      3.83603     14.47412
H      -0.92828      3.36643     13.21522
H      -0.64120      1.48456     16.40600
H       0.62554      0.34578     15.93764
H       1.01027      2.05833     16.19418
H      -2.05632      0.84031     14.68675
H      -1.67931      0.94618     12.96906
H      -0.94660     -0.32473     13.95166
H       1.19486      3.65415     10.12121
H       0.79877      3.96448     11.81187
H       2.46952      3.63051     11.33591
H      -0.35514      1.78969      9.78749
H      -0.52913      0.49410     10.97436
H      -1.00664      2.15250     11.38321
H       1.92432      1.44423      9.32885
H       3.16683      1.22483     10.56397
H       1.91484      0.00991     10.35836
92
1-Me form 3
O       0.88019     -1.19880     13.10820
W       2.24596     -2.34099     12.58295
O       2.25184     -3.93780     13.17378
Si     -0.51244     -0.38705     13.77393
C       0.17873      1.20748     14.66893
C      -1.59587      0.03976     12.20338
C      -1.34030     -1.67726     14.98514
O       1.90416     -2.69148     10.73490
Si      1.91599     -3.63322      9.29042
C       0.62422     -5.07574      9.61997
C       3.47475     -1.78028     14.30201
C       4.06120     -1.47965     11.73773
C       1.33819     -2.37607      7.90759
C       3.72393     -4.32780      8.95853
C       1.40785      0.87901     15.53329
C       0.63498      2.26969     13.65209
C      -0.89935      1.83623     15.57245
C      -0.69139      0.54933     11.06544
C      -2.65651      1.11106     12.51693
C      -2.32354     -1.20472     11.66775
C      -2.78573     -1.26884     15.32532
C      -1.35712     -3.08157     14.35117
C      -0.55367     -1.79897     16.30276
C       0.14238     -5.72733      8.31115
C       1.21330     -6.17568     10.52582
C      -0.60352     -4.52440     10.36582
C      -0.15947     -2.04834      8.03566
C       1.57961     -2.91396      6.48606
C       2.10300     -1.04920      8.07585
C       3.66490     -5.50404      7.96328
C       4.68399     -3.28419      8.35784
C       4.36508     -4.82750     10.26691
H       1.21742     -2.18347      5.74866
H       2.63879     -3.08262      6.27262
H       1.04795     -3.85188      6.29652
H       1.73852     -0.31900      7.33942
H       1.95155     -0.62214      9.07137
H       3.17877     -1.15606      7.91946
H      -0.42372     -1.26152      7.31450
H      -0.79906     -2.90813      7.81634
H      -0.41808     -1.67588      9.03059
H      -0.54624     -6.55207      8.54385
H      -0.40442     -5.02733      7.67189
H       0.96033     -6.14978      7.72012
H      -1.30988     -5.34454     10.55828
H      -0.32379     -4.10359     11.33543
H      -1.14218     -3.75990      9.80186
H       0.42604     -6.90811     10.75633
H       2.02898     -6.73096     10.05449
H       1.57366     -5.77464     11.47820
H       5.67904     -3.73803      8.24598
H       4.37667     -2.94499      7.36482
H       4.80629     -2.40381      8.99387
H       4.68510     -5.85899      7.75987
H       3.10243     -6.35680      8.35089
H       3.22600     -5.22035      7.00112
H       5.35254     -5.25691     10.04461
H       4.51883     -4.01539     10.98155
H       3.77899     -5.59982     10.76739
H       4.33149     -2.45396     14.39296
H       3.84516     -0.75220     14.30594
H       2.84191     -1.93353     15.18766
H       4.98692     -1.87093     12.16785
H       4.09005     -1.56590     10.65176
H       4.02018     -0.41197     11.99581
H      -3.21416     -1.99206     16.03299
H      -2.84556     -0.28297     15.79755
H      -3.43711     -1.25848     14.44655
H      -1.83165     -3.78431     15.05036
H      -1.92186     -3.12616     13.41823
H      -0.34843     -3.45757     14.15672
H      -0.99690     -2.59611     16.91566
H       0.49438     -2.06752     16.13498
H      -0.58291     -0.88380     16.90082
H      -3.26870      1.29143     11.62234
H      -3.34010      0.80810     13.31716
H      -2.21416      2.07079     12.79859
H      -2.85155     -0.94298     10.73999
H      -1.63074     -2.01582     11.42791
H      -3.07441     -1.59015     12.36304
H      -1.30145      0.72446     10.16855
H      -0.18988      1.48901     11.30294
H       0.07626     -0.18422     10.80441
H      -0.50848      2.76295     16.01513
H      -1.81231      2.09937     15.02950
H      -1.17962      1.18149     16.40297
H       1.09673      3.10902     14.19053
H       1.38433      1.87902     12.95584
H      -0.19158      2.68285     13.06824
H       1.75694      1.79780     16.02512
H       1.20297      0.15034     16.31931
H       2.23229      0.49671     14.92919
143
1-Me graft adduct - green path.
W       0.84192     -3.20997      2.95901
O       0.16694     -3.18966      4.52545
O      -0.41680     -4.30012      2.09582
O       2.33806     -2.11645      3.25358
Si      3.64441     -1.15323      3.83660
C       4.09413     -1.87141      5.59939
C       4.10312     -3.41137      5.58629
O      -1.59666      0.82778      0.16819
Si     -1.14619      1.75591     -1.10573
O      -0.23997      0.87070     -2.17582
Si      0.00215      0.72574     -3.80190
O       1.27972      1.66597     -4.28232
Si      2.05845      3.05550     -3.83909
O       3.64325      2.89555     -4.22088
Si      5.09061      3.09796     -3.37574
C       0.19781     -1.66341      1.57707
C       2.26211     -4.78180      2.54147
Si     -1.73364     -5.27919      1.56317
C      -1.68535     -5.15915     -0.38829
C      -2.24152     -3.81324     -0.88646
C       5.06395     -1.38286      2.50573
C       6.14377     -0.29274      2.62647
C       2.94296      0.67251      3.90917
C       2.82152      1.27836      2.49938
C       4.46656     -1.34117      1.08590
C       5.75573     -2.74999      2.65037
O      -0.25289      3.06005     -0.60665
Si      0.92699      4.08584     -1.13214
O       1.91384      3.30547     -2.20883
O      -2.54858      2.27754     -1.80559
Si     -3.16355      3.56163     -2.64596
O      -3.00417      3.30915     -4.27357
Si     -2.02503      2.50589     -5.34052
O      -2.91328      2.01941     -6.62666
Si     -4.54051      2.15015     -7.05882
O       0.26116      5.42461     -1.84317
Si     -1.09182      5.88184     -2.67003
O      -1.33905      7.45851     -2.27581
O       1.83627      4.56060      0.14454
Si      2.04912      6.04222      0.93104
O      -2.38818      4.95688     -2.21634
O      -0.87313      5.72584     -4.30416
Si      0.01994      4.83999     -5.36953
O       1.43842      4.33950     -4.67413
O      -4.75832      3.71666     -2.31345
Si     -5.79051      3.10032     -1.12585
C      -3.33618     -4.48748      2.36386
C      -4.61479     -5.00663      1.68072
C      -1.34862     -7.07569      2.23987
C      -2.59870     -7.97417      2.18146
C      -3.42252     -4.80671      3.86744
C      -3.30651     -2.95180      2.25104
C       1.53336      0.68786      4.53201
C       3.85481      1.59400      4.74128
C       5.47518     -1.37188      6.06252
C       3.05195     -1.45792      6.65512
O      -1.36343      1.17347     -4.62049
O       0.33974     -0.84442     -4.12230
Si      1.29204     -1.63678     -5.26932
O      -0.82171      3.50568     -5.87449
O       0.32538      5.84211     -6.63714
C      -0.86122     -7.01277      3.70053
C      -0.23797     -7.76529      1.42595
C      -2.50512     -6.28225     -1.04904
C      -0.22842     -5.24334     -0.88206
H      -0.87075     -1.75366      1.37040
H      -7.07193      3.84812     -1.26531
H      -5.21354      3.31817      0.23188
H      -6.02161      1.64501     -1.35601
H       1.19129     -0.95837     -6.59433
H       0.77040     -3.02916     -5.36453
H       5.18923      2.09618     -2.27494
H       6.18252      2.87854     -4.36539
H      -1.98893      7.91489     -2.81837
H       5.17771      4.47757     -2.81472
H       2.95190      5.76761      2.08449
H       0.74031      6.56512      1.41760
H       2.68451      7.02749      0.00954
H       0.80715      5.43979     -7.36582
H      -4.67098      1.48349     -8.38483
H      -4.93411      3.58499     -7.16598
H      -5.40046      1.46169     -6.05295
H       2.71315     -1.65525     -4.81617
H       0.43353     -0.66990      1.96729
H       0.75669     -1.81684      0.64298
H      -0.93842      0.20058      0.49326
H      -2.33932     -8.98476      2.52700
H      -3.40385     -7.61400      2.82841
H      -3.00061     -8.07378      1.16805
H      -0.60061     -8.02611      4.03728
H       0.03004     -6.39032      3.81301
H      -1.61630     -6.62814      4.38771
H      -0.00175     -8.73478      1.88665
H      -0.53358     -7.96769      0.39294
H       0.68810     -7.18319      1.40403
H      -5.49579     -4.58194      2.18219
H      -4.67613     -4.71482      0.62790
H      -4.70999     -6.09589      1.73262
H      -4.27884     -4.27035      4.30009
H      -3.58184     -5.87016      4.06459
H      -2.52792     -4.48226      4.40833
H      -4.22812     -2.54171      2.68739
H      -2.47025     -2.52568      2.81211
H      -3.25143     -2.59155      1.22167
H      -2.49046     -6.15699     -2.14079
H      -2.10414     -7.27776     -0.83725
H      -3.55497     -6.27149     -0.73839
H      -0.20679     -5.13257     -1.97528
H       0.38400     -4.44168     -0.45855
H       0.25216     -6.19415     -0.64326
H      -2.12754     -3.75388     -1.97780
H      -3.30562     -3.68760     -0.66937
H      -1.70311     -2.96048     -0.46216
H       1.13542      1.71181      4.50078
H       0.83366      0.04805      3.98832
H       1.52327      0.36784      5.57491
H       2.33487      2.26088      2.56170
H       3.79294      1.43610      2.02331
H       2.21592      0.65988      1.83013
H       3.45807      2.61865      4.71857
H       3.90571      1.29570      5.79264
H       4.87808      1.63758      4.35423
H       3.29326     -1.94848      7.60887
H       3.04742     -0.38118      6.84542
H       2.03936     -1.76702      6.37745
H       5.67985     -1.74603      7.07533
H       6.28694     -1.72701      5.42064
H       5.53506     -0.27968      6.10421
H       4.38141     -3.77668      6.58494
H       3.11230     -3.81550      5.36162
H       4.81740     -3.83724      4.87829
H       6.93428     -0.47204      1.88405
H       5.75236      0.71125      2.43896
H       6.62362     -0.28670      3.61060
H       5.26124     -1.53290      0.35118
H       3.70018     -2.11037      0.95072
H       4.02071     -0.37654      0.83566
H       6.49900     -2.86694      1.84889
H       6.28974     -2.85786      3.59834
H       5.04967     -3.58080      2.55805
H       1.83064     -5.77737      2.66329
H       3.16202     -4.70200      3.15373
H       2.55022     -4.66623      1.48607
143
1-Me graft TS - green path.
W       1.90041     -1.06800     11.83129
O       0.75824     -0.05948     12.57845
O       0.80844     -2.24817     10.87582
O       3.51554     -0.40104     12.49817
Si      4.82713      0.31994     13.38601
C       3.96636      1.44847     14.72707
C       2.80459      0.69678     15.40575
O       1.83485      0.63672     10.15762
Si      1.14673      1.91335      9.41969
O       1.42937      1.84010      7.78228
Si      0.68754      2.19319      6.35606
O       1.14815      3.69451      5.81857
Si      1.65907      5.13969      6.43860
O       2.69720      5.83040      5.37474
Si      4.35752      6.13189      5.36781
C       3.32453     -1.44317      9.87864
C       2.04353     -2.56576     13.34516
Si     -0.33560     -3.36605     10.18700
C       0.66936     -5.00129      9.79649
C       1.57348     -4.84227      8.56124
C       5.85467     -1.16399     14.15267
C       7.25734     -0.68948     14.57982
C       5.85476      1.32578     12.05622
C       6.72267      0.40677     11.17774
C       6.00612     -2.29835     13.12183
C       5.18702     -1.77455     15.39817
O       1.77480      3.34173      9.99635
Si      2.10058      4.87787      9.50660
O       2.43262      4.90664      7.88216
O      -0.48969      1.91861      9.68440
Si     -1.77578      2.91613      9.92634
O      -2.55983      3.15613      8.48548
Si     -2.22361      3.14895      6.86502
O      -3.53454      2.61022      6.04315
Si     -5.16413      2.39369      6.42620
O       0.82924      5.89211      9.82711
Si     -0.81591      5.86342     10.00833
O      -1.27967      6.97093     11.13373
O       3.41890      5.42827     10.31246
Si      3.73979      6.84151     11.17788
O      -1.28195      4.37391     10.54286
O      -1.54047      6.24360      8.56685
Si     -1.25307      6.10317      6.94774
O       0.37074      6.15870      6.62504
O      -2.83170      2.22662     10.96910
Si     -3.27591      2.54574     12.56889
C      -0.99490     -2.46325      8.58721
C      -1.73008     -3.43888      7.64989
C      -1.72860     -3.63024     11.54616
C      -3.01845     -4.18143     10.90731
C      -1.95511     -1.31874      8.95573
C       0.16986     -1.82497      7.80837
C       4.90339      2.07798     11.10895
C       6.78485      2.35389     12.72796
C       4.96386      1.89728     15.81077
C       3.35572      2.70353     14.07701
O      -0.95842      2.14525      6.52501
O       1.14013      1.07250      5.24869
Si      1.44848      1.10947      3.59080
O      -1.86862      4.68508      6.35957
O      -2.00787      7.39529      6.26242
C      -2.04666     -2.29140     12.23839
C      -1.31180     -4.62035     12.64746
C      -0.28184     -6.18348      9.53225
C       1.59432     -5.36029     10.97369
H       2.93489     -1.84514      8.93993
H      -4.08977      3.79548     12.62522
H      -2.07193      2.68174     13.43606
H      -4.10290      1.38654     13.00748
H       0.39147      1.88309      2.87542
H       1.44438     -0.30725      3.12887
H       5.11967      4.86810      5.58762
H       4.67240      6.68960      4.02232
H      -1.62745      7.78403     10.75551
H       4.70760      7.12430      6.42526
H       5.19256      6.80526     11.50854
H       2.93166      6.87878     12.43059
H       3.43927      8.04379     10.34613
H      -1.91065      7.45941      5.30774
H      -5.85199      2.06697      5.14519
H      -5.73554      3.64377      7.00730
H      -5.32142      1.26795      7.39159
H       2.78356      1.72387      3.33355
H       4.27099     -0.92525      9.69790
H       3.58294     -2.31462     10.50155
H       2.53618     -0.24917      9.89130
H      -3.77043     -4.34542     11.69192
H      -3.46013     -3.49246     10.18301
H      -2.86345     -5.14304     10.40652
H      -2.82732     -2.45357     12.99527
H      -1.17429     -1.87314     12.74705
H      -2.41620     -1.53129     11.54782
H      -2.11513     -4.68462     13.39470
H      -1.14473     -5.63224     12.26962
H      -0.40931     -4.30501     13.17720
H      -2.12027     -2.88492      6.78483
H      -1.06971     -4.21811      7.25668
H      -2.58267     -3.93097      8.12762
H      -2.22554     -0.77066      8.04298
H      -2.88718     -1.67239      9.40414
H      -1.49592     -0.59890      9.63836
H      -0.22817     -1.30110      6.92923
H       0.70089     -1.08847      8.41437
H       0.89664     -2.55425      7.44448
H       0.30495     -7.07861      9.28246
H      -0.89485     -6.43657     10.40163
H      -0.95661     -5.99629      8.69142
H       2.14733     -6.27994     10.73560
H       2.33303     -4.57433     11.15473
H       1.05766     -5.53750     11.90802
H       2.16895     -5.75685      8.42965
H       1.00733     -4.69473      7.63763
H       2.27640     -4.01082      8.66786
H       5.49498      2.59503     10.34049
H       4.21099      1.40474     10.60052
H       4.30472      2.83630     11.61380
H       7.20301      1.00996     10.39479
H       7.52290     -0.08808     11.73449
H       6.13310     -0.36481     10.67417
H       7.36087      2.88041     11.95398
H       6.23222      3.11593     13.28478
H       7.50708      1.89523     13.41054
H       2.78802      3.26213     14.83429
H       4.11516      3.38357     13.68154
H       2.66224      2.45410     13.26838
H       4.45723      2.56799     16.51874
H       5.35583      1.05767     16.39300
H       5.81680      2.44787     15.40142
H       2.34930      1.35260     16.16140
H       2.02085      0.43508     14.69041
H       3.12318     -0.21170     15.92191
H       7.80356     -1.52776     15.03462
H       7.86106     -0.33447     13.74081
H       7.21802      0.11016     15.32664
H       6.56316     -3.13125     13.57351
H       5.03440     -2.68741     12.80544
H       6.54998     -1.99312     12.22589
H       5.79474     -2.61858     15.75405
H       5.11030     -1.06529     16.22666
H       4.18774     -2.16432     15.18906
H       1.09955     -3.10137     13.45181
H       2.28745     -2.09591     14.30005
H       2.82749     -3.29356     13.10584
143
1-Me graft prod - green path.
W       0.69781     -2.50085      1.88905
O      -0.40390     -2.71394      3.16615
O      -0.09616     -3.71598      0.69403
O       1.92185     -1.41804      2.82201
Si      2.79973     -0.63909      4.09090
C       2.06991      1.17564      4.12282
C       0.53822      1.12821      3.97334
O       0.53098     -1.12413      0.53392
Si      0.01540      0.20658     -0.25174
O      -0.32954     -0.16073     -1.83241
Si     -1.33187      0.33957     -3.04380
O      -0.60516      1.50813     -3.96814
Si      0.49827      2.73447     -3.86347
O       1.24905      2.89573     -5.31048
Si      2.76875      2.47308     -5.91231
C       5.49147     -1.96561     -3.09711
C       2.26003     -3.97571      1.97448
Si     -1.05211     -4.92802     -0.07592
C      -0.22726     -5.16317     -1.83025
C      -0.51459     -3.95209     -2.73251
C       2.43411     -1.62626      5.74485
C       3.42243     -1.21489      6.85244
C       4.67489     -0.71200      3.53497
C       5.30721     -2.09167      3.79145
C       2.54271     -3.14809      5.53747
C       1.00310     -1.36172      6.24744
O       1.21301      1.35158     -0.22520
Si      1.84110      2.61567     -1.07234
O       1.62435      2.38850     -2.69999
O      -1.34273      0.80827      0.48161
Si     -2.09172      2.23256      0.83876
O      -3.18999      2.61433     -0.34392
Si     -3.44231      2.35150     -1.95904
O      -5.05074      2.28167     -2.25660
Si     -6.42680      2.05024     -1.30612
O       1.12745      4.04043     -0.62037
Si     -0.27918      4.62072      0.03520
O       0.02578      5.89753      1.02671
O       3.44740      2.68666     -0.75913
Si      4.58684      3.93045     -0.69599
O      -0.98520      3.45846      0.96814
O      -1.28103      5.11264     -1.18826
Si     -1.61762      4.73313     -2.75862
O      -0.26701      4.15897     -3.52702
O      -2.87918      2.04513      2.25943
Si     -3.52749      3.07779      3.42723
C      -2.84224     -4.13995     -0.12831
C      -3.75143     -4.86196     -1.13915
C      -0.96999     -6.54902      1.03088
C      -2.13041     -7.49921      0.67744
C      -3.51002     -4.18733      1.25880
C      -2.76580     -2.65279     -0.51813
C       4.77334     -0.45539      2.01847
C       5.52879      0.33184      4.27913
C       2.42005      1.91199      5.42890
C       2.60054      2.01657      2.94875
O      -2.74231      0.92614     -2.41191
O      -1.66768     -0.94754     -3.99992
Si     -1.93221     -1.13738     -5.65662
O      -2.81308      3.59298     -2.85201
O      -2.10740      6.14375     -3.44887
C      -1.05892     -6.19514      2.52731
C       0.33832     -7.33572      0.83328
C      -0.73462     -6.42739     -2.54487
C       1.30401     -5.24624     -1.68172
H       5.01983     -2.35509     -4.00150
H      -4.15402      4.26711      2.77804
H      -2.45447      3.52004      4.36241
H      -4.55877      2.29367      4.16236
H      -2.77644     -0.02507     -6.18296
H      -2.63719     -2.43840     -5.82736
H       3.04203      1.02691     -5.66875
H       2.72724      2.74761     -7.37602
H       0.06498      6.74703      0.57738
H       3.82558      3.30423     -5.26625
H       5.92452      3.28605     -0.81464
H       4.47930      4.65450      0.60300
H       4.37812      4.88663     -1.82347
H      -2.40456      6.06726     -4.36037
H      -7.56027      1.85762     -2.25340
H      -6.66866      3.25249     -0.45675
H      -6.26845      0.84415     -0.44243
H      -0.62662     -1.16588     -6.37753
H       6.39000     -1.40650     -3.36602
H       5.76314     -2.79612     -2.44236
H       4.79399     -1.30510     -2.57808
H      -2.04417     -8.41905      1.27307
H      -3.10988     -7.06713      0.89878
H      -2.12437     -7.79770     -0.37618
H      -1.00551     -7.11938      3.12042
H      -0.23635     -5.55104      2.84804
H      -1.98822     -5.68988      2.79490
H       0.34783     -8.19596      1.51771
H       0.44644     -7.73393     -0.17914
H       1.22819     -6.74040      1.05655
H      -4.76137     -4.43021     -1.09766
H      -3.39898     -4.74757     -2.16885
H      -3.85006     -5.93244     -0.93516
H      -4.46776     -3.64927      1.21544
H      -3.73338     -5.20455      1.59186
H      -2.89789     -3.70088      2.02519
H      -3.78217     -2.23502     -0.53664
H      -2.19335     -2.07466      0.21110
H      -2.32912     -2.48445     -1.50340
H      -0.27213     -6.50027     -3.53943
H      -0.48225     -7.34612     -2.00734
H      -1.81898     -6.41583     -2.69576
H       1.76253     -5.31760     -2.67817
H       1.70498     -4.34984     -1.19940
H       1.63711     -6.11547     -1.11060
H       0.04168     -4.06279     -3.67471
H      -1.57159     -3.86183     -2.99619
H      -0.19738     -3.01006     -2.27715
H       5.82400     -0.52984      1.70370
H       4.20317     -1.19557      1.44940
H       4.41370      0.53227      1.72410
H       6.33636     -2.09301      3.40523
H       5.36543     -2.34230      4.85428
H       4.77250     -2.89668      3.27832
H       6.57561      0.24918      3.95403
H       5.21281      1.35904      4.07771
H       5.51777      0.18520      5.36423
H       2.10307      2.99666      2.95672
H       3.67557      2.20510      3.01456
H       2.39022      1.55350      1.98216
H       2.03719      2.94100      5.38056
H       1.97034      1.44554      6.30991
H       3.49980      1.97876      5.59802
H       0.14443      2.15363      3.97960
H       0.24003      0.67210      3.02642
H       0.04044      0.58062      4.77567
H       3.17635     -1.75165      7.77960
H       4.45840     -1.46548      6.60456
H       3.38245     -0.14535      7.08092
H       2.36859     -3.65282      6.49852
H       1.78270     -3.51360      4.84236
H       3.52387     -3.46886      5.18039
H       0.81484     -1.97994      7.13702
H       0.84577     -0.32167      6.54455
H       0.25061     -1.62868      5.49918
H       2.88253     -3.79336      1.08713
H       1.86720     -4.99005      1.90552
H       2.88512     -3.87595      2.86035
138
1-Me graft wo CH4 - green path.
C      -2.74929     -2.90665      5.87234
C      -3.99028     -3.54443      6.52519
C      -3.78832     -3.58504      8.05117
Si     -5.59014     -2.52212      6.04054
C      -7.24443     -3.56243      6.17400
C      -8.48860     -2.67163      6.00112
O      -5.37271     -2.10242      4.37815
W      -5.70249     -1.81989      2.54693
C      -4.92692     -3.81575      2.34484
O      -7.39981     -1.84564      2.63697
O      -5.56973     -1.77617      0.67295
Si     -5.86206     -1.82416     -1.02629
C      -6.89574     -3.44715     -1.41595
C      -6.02539     -4.71581     -1.47218
O      -4.67085     -0.18363      2.61975
Si     -3.94620      1.25622      2.84352
O      -5.06946      2.38539      3.30059
Si     -5.24515      3.71421      4.25938
O      -6.78021      3.73300      4.82347
Si     -7.61146      4.59153      6.01598
C      -5.70584     -0.79370      6.94822
C      -4.32631     -0.12191      7.06004
C      -6.59866      0.16488      6.13835
C      -6.28506     -0.92802      8.36871
O      -3.21047      1.75236      1.44099
Si     -2.82030      3.14950      0.65489
O      -2.85551      2.86074     -0.95755
Si     -2.02689      3.51076     -2.27742
O      -2.79174      1.11267      4.02498
Si     -1.34411      1.72188      4.51973
O      -0.52204      0.52904      5.28397
Si      0.56573      0.48165      6.57395
O      -1.29556      3.65266      1.06691
Si     -0.21865      3.60190      2.32011
O      -0.38057      4.95044      3.25996
Si     -1.53657      6.04084      3.72956
O      -0.84093      7.49155      4.07236
O      -3.91302      4.33595      1.01687
Si     -4.12002      5.60085      2.05901
O      -2.64813      6.19932      2.51398
O       1.30332      3.59358      1.71438
Si      2.46890      2.40129      1.44960
O      -0.45682      2.23062      3.21588
C      -4.08484     -1.85013     -1.83239
C      -3.19129     -2.86807     -1.09798
C      -6.87000     -0.17909     -1.35826
C      -6.25320      0.99150     -0.57029
C      -3.39955     -0.48125     -1.69033
C      -4.13379     -2.20640     -3.32817
C      -7.33341     -4.26215      7.54311
C      -7.33118     -4.63474      5.07141
C      -4.05456     -4.99807      6.02494
O      -1.56416      2.99209      5.55932
Si     -2.66780      4.17050      5.93143
O      -2.25799      5.56340      5.13486
O      -4.97544      5.09613      3.38317
O      -4.18408      3.66311      5.53000
O      -4.93601      6.80138      1.30246
Si     -6.55648      7.26545      1.20632
O      -2.68290      4.46220      7.55027
C      -6.88469      0.19262     -2.85164
C      -8.32319     -0.31291     -0.86578
C      -7.59653     -3.31742     -2.78280
C      -7.96476     -3.68642     -0.33354
H      -7.01020      5.94519      6.19965
H      -7.55808      3.83633      7.30018
H      -9.02243      4.71587      5.55416
H      -1.84127      4.98148     -2.10540
H      -2.86147      3.23809     -3.48084
H       1.87724      1.24771      0.71094
H       3.53911      3.03848      0.63217
H      -2.02445      5.09861      7.84436
H       3.02923      1.93530      2.75114
H       1.27603     -0.82437      6.48203
H      -0.17328      0.57477      7.86570
H       1.54506      1.60380      6.47123
H      -0.42822      7.93048      3.32270
H      -6.65645      8.20557      0.05508
H      -6.96063      7.95517      2.46582
H      -7.42816      6.07648      0.97775
H      -0.69845      2.84697     -2.41699
H      -8.13271     -4.25018     -3.00811
H      -8.33681     -2.51323     -2.80072
H      -6.89269     -3.14543     -3.60400
H      -8.53543     -4.59246     -0.58326
H      -7.52179     -3.83866      0.65371
H      -8.67884     -2.86611     -0.24566
H      -6.67213     -5.58565     -1.65490
H      -5.28790     -4.69110     -2.27881
H      -5.49343     -4.90693     -0.53568
H      -7.48381      1.10253     -2.99731
H      -5.88238      0.40607     -3.23575
H      -7.32560     -0.58713     -3.48018
H      -8.82917      0.65726     -0.97138
H      -8.90554     -1.03801     -1.44083
H      -8.37312     -0.59275      0.19160
H      -6.85520      1.89487     -0.74291
H      -6.25423      0.79928      0.50549
H      -5.22988      1.22266     -0.86836
H      -3.11928     -2.17118     -3.74989
H      -4.52009     -3.21302     -3.51298
H      -4.74521     -1.50370     -3.90344
H      -2.17549     -2.82815     -1.51615
H      -3.11677     -2.63650     -0.03119
H      -3.53979     -3.89837     -1.19628
H      -2.36680     -0.55304     -2.06122
H      -3.89560      0.29868     -2.27373
H      -3.35043     -0.14466     -0.65126
H      -1.85895     -3.49809      6.12960
H      -2.83182     -2.89168      4.78184
H      -2.56726     -1.88202      6.20051
H      -3.10842     -5.50512      6.26237
H      -4.85331     -5.57586      6.49814
H      -4.18665     -5.05625      4.94052
H      -2.89434     -4.17899      8.28856
H      -3.63534     -2.59176      8.48179
H      -4.63064     -4.04975      8.57402
H      -4.44917      0.88211      7.48937
H      -3.64156     -0.66708      7.71573
H      -3.84658     -0.00070      6.08583
H      -6.29664      0.05915      8.85173
H      -7.31487     -1.29660      8.37023
H      -5.68962     -1.58980      9.00638
H      -6.63796      1.13646      6.64885
H      -6.19951      0.34111      5.13667
H      -7.62669     -0.18592      6.02993
H      -8.28842     -4.80126      7.61715
H      -6.53835     -4.99947      7.68892
H      -7.29539     -3.55929      8.38109
H      -8.25160     -5.21885      5.21415
H      -7.39172     -4.18213      4.07829
H      -6.49862     -5.34193      5.08404
H      -9.38759     -3.30455      6.01478
H      -8.60384     -1.94169      6.80675
H      -8.47947     -2.13933      5.04529
H      -3.84428     -3.72873      2.51259
H      -5.08707     -4.23050      1.35072
H      -5.33022     -4.49009      3.10117
143
1-Me graft adduct - blue path.
C      -0.52900     -2.12128      3.22139
W       1.12296     -3.25315      2.41079
O       1.65557     -4.63155      3.26853
O      -0.16427     -4.07299      1.32180
Si     -1.29336     -5.13603      0.56943
C      -1.91502     -6.33803      1.98499
C      -0.84900     -7.39254      2.33341
O       2.23051     -1.96942      3.23405
Si      3.40430     -1.15651      4.18913
C       3.70182      0.53631      3.24912
C       4.41479      1.57876      4.12734
C       2.14641     -2.74074      0.58210
C       2.59080     -0.91695      5.95545
C       1.52659      0.19514      5.94085
C       4.97722     -2.32056      4.22039
C       4.75596     -3.51784      5.16354
C       1.88292     -2.20840      6.40857
C       3.64784     -0.53963      7.01020
C      -0.28077     -6.05970     -0.82981
C       1.08701     -6.52641     -0.29547
C      -2.69231     -3.96484     -0.13547
C      -2.05720     -2.71602     -0.77739
C      -0.00094     -5.13165     -2.02622
C      -1.04687     -7.28911     -1.35233
C       6.23136     -1.55907      4.68559
C       5.24935     -2.91834      2.82743
C       4.54688      0.32225      1.98080
C       2.34939      1.11202      2.78671
C      -3.56131     -4.67924     -1.18589
C      -3.62132     -3.46017      0.98324
C      -3.20353     -7.07030      1.56729
C      -2.18953     -5.55943      3.28527
O       0.41606      0.81024     -0.22869
Si     -0.22348      1.98854     -1.18384
O      -1.83903      2.13534     -0.86124
Si     -3.01306      3.29682     -0.80969
O      -4.11708      2.91947      0.33592
Si     -4.22445      3.09883      2.01199
O      -0.02682      1.56613     -2.76756
Si     -0.76261      1.74499     -4.23429
O      -0.43263      0.42473     -5.14139
Si     -1.32648     -0.57885     -6.16323
O       0.56456      3.41067     -0.85459
Si      1.03091      4.80448     -1.61215
O       2.42777      5.31750     -0.92904
Si      2.91551      6.73614     -0.15229
O      -0.16828      3.08733     -4.99519
Si      0.50452      4.55984     -4.66761
O      -0.66953      5.72286     -4.64047
Si     -2.27995      5.87987     -4.28878
O      -2.93539      7.11018     -5.16162
O      -2.40441      1.88677     -4.05329
Si     -3.54502      3.06820     -3.86376
O      -3.04581      4.45091     -4.62076
O       1.56061      4.95467     -5.85366
Si      3.21486      4.72353     -6.10452
O       1.30112      4.50751     -3.21593
O      -0.12544      5.97612     -1.43601
Si     -1.76514      6.11064     -1.23655
O      -2.49705      6.30700     -2.70821
O      -3.80963      3.36599     -2.25630
O      -2.32207      4.76168     -0.46521
O      -4.93777      2.55962     -4.55611
Si     -6.51387      2.30706     -4.00189
O      -2.10878      7.41498     -0.29568
H       2.07073     -3.52123     -0.17800
H      -4.78591      4.44239      2.33270
H      -2.87941      2.94660      2.64041
H      -5.14221      2.03040      2.49680
H      -2.08065      0.23464     -7.16124
H      -2.27522     -1.40830     -5.36559
H       3.61578      3.34230     -5.70818
H       3.45219      4.93097     -7.56053
H      -2.42155      8.17965     -0.78828
H       3.98804      5.72361     -5.31278
H       4.35002      6.54097      0.19956
H       2.10907      6.95163      1.08376
H       2.76704      7.90559     -1.06650
H      -2.88090      7.00471     -6.11607
H      -7.29709      1.84849     -5.18340
H      -7.08494      3.57828     -3.47018
H      -6.52619      1.25960     -2.94031
H      -0.33967     -1.45341     -6.85632
H       1.63685     -1.84589      0.19443
H       3.19834     -2.49674      0.74381
H       1.10874      1.11913      0.36518
H      -0.76587     -1.35912      2.46387
H      -1.41962     -2.73557      3.37043
H      -0.28315     -1.60961      4.15342
H      -3.50229     -7.76875      2.36160
H      -4.04322     -6.38642      1.41085
H      -3.07760     -7.65906      0.65302
H      -2.55919     -6.25778      4.04963
H      -1.27649     -5.10539      3.67978
H      -2.94303     -4.77708      3.17208
H      -1.19966     -7.98893      3.18799
H      -0.66304     -8.09336      1.51470
H       0.10147     -6.93483      2.62466
H      -4.35659     -4.00237     -1.52895
H      -2.99153     -4.97455     -2.07169
H      -4.05078     -5.57493     -0.78917
H      -4.34649     -2.75120      0.55921
H      -4.19715     -4.26244      1.45310
H      -3.07122     -2.92896      1.76563
H      -2.85211     -2.03661     -1.11565
H      -1.43590     -2.16585     -0.06559
H      -1.43876     -2.94783     -1.64675
H      -0.47714     -7.75702     -2.16765
H      -1.18712     -8.05389     -0.58291
H      -2.03244     -7.03341     -1.75436
H       1.65389     -6.99255     -1.11382
H       1.68524     -5.69525      0.08611
H       1.00601     -7.26470      0.50370
H       0.64134     -5.65555     -2.74824
H      -0.91042     -4.84332     -2.56060
H       0.52136     -4.21660     -1.73071
H       2.52677      1.99246      2.15005
H       1.78184      0.36808      2.21782
H       1.71541      1.44109      3.61235
H       4.63093      1.27117      1.43156
H       5.56581     -0.00618      2.20246
H       4.09388     -0.40687      1.30148
H       4.58835      2.49737      3.54906
H       3.82690      1.86037      5.00606
H       5.39156      1.22989      4.47722
H       1.03207      0.23648      6.92168
H       1.95297      1.18573      5.75940
H       0.74724      0.01906      5.19315
H       3.15493     -0.36328      7.97667
H       4.38404     -1.33298      7.16877
H       4.19094      0.37635      6.75496
H       1.40855     -2.03515      7.38495
H       1.09770     -2.51271      5.71190
H       2.56320     -3.05360      6.52411
H       7.08122     -2.25343      4.74495
H       6.51935     -0.76204      3.99317
H       6.11128     -1.11327      5.67798
H       6.13875     -3.56196      2.88205
H       4.41854     -3.54435      2.49167
H       5.44364     -2.16540      2.06072
H       5.61862     -4.19574      5.09244
H       4.67379     -3.22108      6.21272
H       3.86586     -4.09435      4.89249
143
1-Me graft TS - blue path.
W       1.93545     -1.07217     11.92064
C       0.52038      0.22284     12.85338
O       0.68597     -2.02384     10.89618
O       3.46387     -0.11249     12.42443
Si      4.93977      0.35410     13.21008
C       4.34756      1.54388     14.64704
C       3.15421      0.93234     15.40343
O       1.68385      0.67318     10.33061
Si      1.03112      1.93119      9.55418
O       1.53742      1.95174      7.97057
Si      1.00637      2.34303      6.46356
O       1.46963      3.88607      6.07614
Si      1.81636      5.32094      6.81905
O       2.95946      6.11448      5.95353
Si      4.64191      6.22083      6.03384
C       3.22007     -1.34457      9.88213
O       2.09821     -2.27068     13.12020
Si     -0.35205     -3.29362     10.32475
C       0.78962     -4.84046      9.92526
C       1.56168     -4.67288      8.60430
C       5.77160     -1.29417     13.85842
C       7.24656     -1.05621     14.23403
C       6.00424      1.26988     11.84482
C       6.71529      0.28573     10.89825
C       5.70428     -2.39562     12.78334
C       5.04752     -1.85103     15.09793
O       1.46917      3.36722     10.27325
Si      1.80740      4.93291      9.90352
O       2.37781      5.05203      8.35245
O      -0.63041      1.84340      9.58587
Si     -1.97352      2.78928      9.65931
O      -2.54516      3.06665      8.12811
Si     -1.98947      3.16070      6.57134
O      -3.14471      2.61010      5.54834
Si     -4.81569      2.39663      5.65644
O       0.45848      5.88510     10.06382
Si     -1.19181      5.77100     10.00487
O      -1.88446      6.77708     11.10743
O       2.96206      5.48362     10.93045
Si      3.12569      6.89529     11.84131
O      -1.65572      4.23743     10.40071
O      -1.71232      6.19571      8.49044
Si     -1.17965      6.14576      6.92848
O       0.46890      6.27925      6.85270
O      -3.12419      2.00371     10.52305
Si     -4.20763      2.48492     11.72711
C      -1.19875     -2.54398      8.73375
C      -1.87479     -3.62371      7.87059
C      -1.60480     -3.64381     11.78907
C      -2.82690     -4.43641     11.28935
C      -2.26382     -1.50068      9.11492
C      -0.14693     -1.80905      7.88347
C       5.08709      2.14863     10.97345
C       7.08784      2.16040     12.48046
C       5.47661      1.80686     15.66026
C       3.87221      2.89597     14.08407
O      -0.64502      2.22547      6.36350
O       1.68217      1.29739      5.39807
Si      1.27660      0.75309      3.85351
O      -1.63979      4.73404      6.19820
O      -1.88213      7.43890      6.19160
C      -2.10311     -2.32930     12.41753
C      -0.93371     -4.43794     12.92554
C      -0.06146     -6.11995      9.80337
C       1.84180     -5.05834     11.02813
H       2.74726     -1.71911      8.97128
H      -5.00906      3.65709     11.26857
H      -3.47161      2.82892     12.97726
H      -5.10362      1.31841     11.96574
H       0.70255      1.86347      3.03787
H       0.29039     -0.36132      3.95301
H       5.24410      4.87101      6.23805
H       5.08941      6.78992      4.73144
H      -2.07558      7.65738     10.77030
H       5.04139      7.12735      7.14932
H       4.52223      6.89742     12.36116
H       2.15822      6.89440     12.97634
H       2.90026      8.09830     10.98694
H      -1.61217      7.57779      5.27899
H      -5.29786      2.16042      4.26651
H      -5.46377      3.61552      6.22302
H      -5.12571      1.21465      6.51182
H       2.53795      0.26127      3.23077
H       4.11376     -0.76240      9.64084
H       3.58690     -2.22608     10.42629
H       2.42474     -0.22917     10.01451
H       0.96998      1.21520     12.94078
H      -0.35650      0.29756     12.20573
H       0.22219     -0.13589     13.84199
H      -3.48183     -4.67305     12.13974
H      -3.42770     -3.86762     10.57323
H      -2.55504     -5.38597     10.81890
H      -2.82101     -2.56459     13.21613
H      -1.28464     -1.76879     12.87308
H      -2.61028     -1.67157     11.70927
H      -1.63716     -4.52651     13.76573
H      -0.66309     -5.45633     12.63269
H      -0.03557     -3.93653     13.30001
H      -2.36267     -3.14981      7.00740
H      -1.16270     -4.35279      7.47308
H      -2.64884     -4.17521      8.41386
H      -2.65794     -1.03654      8.19979
H      -3.11659     -1.93941      9.64060
H      -1.85322     -0.69592      9.73057
H      -0.64198     -1.32876      7.02844
H       0.35044     -1.02470      8.45855
H       0.61913     -2.47536      7.48052
H       0.58722     -6.96268      9.52573
H      -0.55068     -6.39057     10.74300
H      -0.83461     -6.04178      9.03212
H       2.45143     -5.93769     10.77600
H       2.52152     -4.20754     11.11931
H       1.40749     -5.23205     12.01338
H       2.21660     -5.54377      8.45874
H       0.90682     -4.61852      7.73057
H       2.20216     -3.78681      8.60618
H       5.68196      2.61051     10.17289
H       4.28902      1.56646     10.50681
H       4.61359      2.95844     11.53066
H       7.23449      0.85324     10.11324
H       7.46959     -0.32351     11.40379
H       6.01854     -0.39067     10.39540
H       7.68012      2.63772     11.68722
H       6.66470      2.96486     13.08829
H       7.78585      1.59528     13.10716
H       3.45130      3.49885     14.90118
H       4.68502      3.47959     13.64337
H       3.09186      2.78231     13.32528
H       5.12384      2.51145     16.42645
H       5.78475      0.89558     16.18204
H       6.36617      2.24820     15.20135
H       2.82072      1.63736     16.17818
H       2.30612      0.74823     14.74207
H       3.39743     -0.00648     15.90282
H       7.67672     -1.98718     14.62937
H       7.85953     -0.76034     13.37792
H       7.36644     -0.29346     15.01023
H       6.22120     -3.29214     13.15403
H       4.66987     -2.68565     12.57996
H       6.17984     -2.11544     11.84120
H       5.49549     -2.81734     15.37058
H       5.14701     -1.19892     15.97040
H       3.98461     -2.02570     14.90734
143
1-Me graft prod - blue path.
W       0.26428     -1.87173      2.50316
C      -1.00328     -0.41240      3.43673
O      -0.54589     -3.03342      1.31662
O       2.07350     -1.57833      2.64032
Si      3.76253     -1.39126      3.00261
C       3.89285      0.46290      3.59705
C       2.74588      0.79784      4.56904
O       0.21238     -0.47861      1.03039
Si     -0.40111      0.76759      0.21082
O       0.32452      0.88567     -1.27944
Si     -0.00536      1.27723     -2.84054
O       0.39320      2.86008     -3.12995
Si      0.53686      4.28667     -2.31092
O       1.74002      5.17452     -2.98157
Si      3.34220      5.50099     -2.56386
C       6.53914     -3.29019     -4.90978
O       0.04897     -2.81346      3.92566
Si     -1.37063     -4.45102      0.73229
C       0.01228     -5.81803      0.53997
C       0.91852     -5.53348     -0.67037
C       4.15354     -2.70254      4.39556
C       5.67155     -2.91602      4.53917
C       4.64619     -1.74432      1.29647
C       4.68134     -3.25008      0.98240
C       3.48636     -4.05197      4.06730
C       3.59406     -2.26613      5.76171
O      -0.15987      2.20722      1.01983
Si      0.10896      3.80465      0.72761
O       0.88981      4.00568     -0.71871
O      -2.04231      0.57864     -0.01135
Si     -3.44421      1.42728     -0.12263
O      -3.80378      1.71859     -1.71496
Si     -3.02903      1.89046     -3.16848
O      -3.98065      1.29948     -4.36425
Si     -5.62686      0.96668     -4.52413
O      -1.31768      4.65192      0.71246
Si     -2.92918      4.43671      0.39892
O      -3.84174      5.36570      1.40520
O       1.06478      4.41938      1.91076
Si      0.81444      5.54563      3.14202
O      -3.34749      2.86754      0.69181
O      -3.24950      4.87034     -1.16760
Si     -2.48961      4.90750     -2.63264
O      -0.86329      5.15627     -2.45118
O      -4.64774      0.53314      0.54267
Si     -6.02206      0.92542      1.44377
C      -2.10699     -3.84288     -0.96961
C      -2.55165     -5.02252     -1.85253
C      -2.72057     -4.88235      2.07476
C      -3.80256     -5.80123      1.47466
C      -3.31910     -2.92032     -0.75072
C      -1.05407     -3.01374     -1.73074
C       3.87351     -1.07117      0.14545
C       6.09335     -1.22016      1.30363
C       5.23552      0.72657      4.30292
C       3.76318      1.43674      2.41256
O      -1.61124      1.04599     -3.19040
O       0.89529      0.31552     -3.81512
Si      0.77617     -0.18719     -5.42037
O      -2.73346      3.49296     -3.45631
O      -3.16703      6.17306     -3.43795
C      -3.39463     -3.60081      2.60259
C      -2.11462     -5.58766      3.30230
C      -0.61487     -7.21213      0.35512
C       0.92509     -5.84264      1.77811
H       6.57717     -2.99127     -5.95915
H      -6.74448      2.07332      0.82182
H      -5.63621      1.26472      2.84344
H      -6.88780     -0.28759      1.43282
H       0.16423      0.88147     -6.26366
H      -0.04986     -1.42658     -5.49916
H       4.06295      4.24018     -2.22149
H       3.96423      6.13674     -3.75950
H      -4.02972      6.24543      1.06487
H       3.38852      6.44080     -1.40615
H       2.07011      5.57008      3.94430
H      -0.33375      5.13616      4.00160
H       0.55711      6.89723      2.56400
H      -2.78876      6.34772     -4.30480
H      -5.85971      0.69327     -5.97025
H      -6.44376      2.13700     -4.08772
H      -5.98898     -0.23214     -3.71363
H       2.16299     -0.47265     -5.88576
H       7.52810     -3.17287     -4.46225
H       6.22960     -4.33488     -4.84009
H       5.82177     -2.66155     -4.37859
H      -0.63107      0.59892      3.25295
H      -1.98158     -0.49687      2.94480
H      -1.12254     -0.60106      4.50426
H      -4.52846     -6.06809      2.25541
H      -4.36336     -5.32045      0.66761
H      -3.39172     -6.73845      1.08462
H      -4.19388     -3.88101      3.30327
H      -2.68724     -2.98065      3.15985
H      -3.84725     -2.98852      1.82035
H      -2.90625     -5.74735      4.04823
H      -1.70033     -6.57237      3.06708
H      -1.33679     -4.98254      3.77754
H      -2.97639     -4.63781     -2.79016
H      -1.71998     -5.67938     -2.12545
H      -3.32438     -5.63690     -1.37857
H      -3.66549     -2.54676     -1.72446
H      -4.16685     -3.43297     -0.28758
H      -3.06877     -2.04591     -0.14414
H      -1.51420     -2.59169     -2.63468
H      -0.68303     -2.18197     -1.12712
H      -0.19416     -3.60405     -2.05346
H       0.17972     -7.95519      0.19924
H      -1.18634     -7.53363      1.23056
H      -1.27759     -7.26219     -0.51460
H       1.68908     -6.62260      1.65003
H       1.45402     -4.89453      1.90868
H       0.39342     -6.05516      2.70682
H       1.73799     -6.26591     -0.68985
H       0.39108     -5.61960     -1.62417
H       1.37217     -4.53834     -0.62156
H       4.34252     -1.34475     -0.80999
H       2.82882     -1.39081      0.10646
H       3.87885      0.01810      0.20567
H       5.12346     -3.40138     -0.01224
H       5.28683     -3.82025      1.69241
H       3.67858     -3.68909      0.95782
H       6.57414     -1.45151      0.34296
H       6.14161     -0.13481      1.43156
H       6.70506     -1.67820      2.08794
H       3.74033      2.46732      2.79180
H       4.60390      1.37125      1.71593
H       2.83739      1.27920      1.85179
H       5.29895      1.78651      4.58553
H       5.34612      0.14321      5.22176
H       6.09792      0.51251      3.66327
H       2.82892      1.85037      4.87341
H       1.76783      0.67482      4.09581
H       2.75816      0.19491      5.47876
H       5.86530     -3.63087      5.35108
H       6.12398     -3.33155      3.63363
H       6.20684     -1.99382      4.78890
H       3.72817     -4.77286      4.86134
H       2.39716     -3.96296      4.03151
H       3.82871     -4.48595      3.12601
H       3.77400     -3.06582      6.49393
H       4.07512     -1.36462      6.15137
H       2.51318     -2.09855      5.72694
138
1-Me graft wo CH4 - blue path.
W       0.26389     -1.87217      2.50438
C      -1.00332     -0.41340      3.43932
O      -0.54670     -3.03344      1.31770
O       2.07312     -1.57857      2.64079
Si      3.76247     -1.39096      3.00128
C       3.89281      0.46312      3.59604
C       2.74653      0.79754      4.56902
O       0.21078     -0.47837      1.03241
Si     -0.40230      0.76773      0.21242
O       0.32405      0.88577     -1.27744
Si     -0.00430      1.27668     -2.83901
O       0.39482      2.85935     -3.12867
Si      0.53777      4.28602     -2.30963
O       1.74148      5.17378     -2.97944
Si      3.34323      5.50031     -2.56012
O       0.04941     -2.81465      3.92651
Si     -1.37134     -4.45105      0.73322
C       0.01168     -5.81788      0.54045
C       0.91778     -5.53303     -0.66993
C       4.15510     -2.70247      4.39353
C       5.67327     -2.91569      4.53581
C       4.64463     -1.74331      1.29422
C       4.67992     -3.24898      0.97974
C       3.48791     -4.05196      4.06550
C       3.59667     -2.26651      5.76027
O      -0.16155      2.20744      1.02144
Si      0.10771      3.80472      0.72881
O       0.88943      4.00522     -0.71712
O      -2.04340      0.57865     -0.01038
Si     -3.44507      1.42747     -0.12325
O      -3.80319      1.71840     -1.71595
Si     -3.02768      1.89000     -3.16908
O      -3.97869      1.29879     -4.36523
Si     -5.62492      0.96668     -4.52619
O      -1.31881      4.65217      0.71249
Si     -2.93012      4.43696      0.39798
O      -3.84330      5.36626      1.40344
O       1.06292      4.41969      1.91233
Si      0.81192      5.54607      3.14333
O      -3.34887      2.86793      0.69093
O      -3.24932      4.87028     -1.16887
Si     -2.48851      4.90712     -2.63341
O      -0.86224      5.15564     -2.45105
O      -4.64937      0.53372      0.54119
Si     -6.02382      0.92630      1.44194
C      -2.10802     -3.84266     -0.96844
C      -2.55267     -5.02218     -1.85153
C      -2.72102     -4.88278      2.07581
C      -3.80295     -5.80174      1.47572
C      -3.32020     -2.92028     -0.74922
C      -1.05529     -3.01326     -1.72956
C       3.87073     -1.07010      0.14407
C       6.09165     -1.21880      1.30026
C       5.23598      0.72694      4.30090
C       3.76197      1.43725      2.41191
O      -1.60989      1.04553     -3.19026
O       0.89722      0.31436     -3.81207
Si      0.78330     -0.18946     -5.41720
O      -2.73203      3.49247     -3.45699
O      -3.16520      6.17265     -3.43938
C      -3.39521     -3.60142      2.60390
C      -2.11480     -5.58816      3.30318
C      -0.61537     -7.21200      0.35536
C       0.92462     -5.84268      1.77849
H      -6.74617      2.07396      0.81946
H      -5.63824      1.26609      2.84157
H      -6.88954     -0.28673      1.43126
H       0.17858      0.88048     -6.26410
H      -0.04660     -1.42610     -5.49856
H       4.06355      4.23960     -2.21646
H       3.96661      6.13552     -3.75535
H      -4.03046      6.24613      1.06302
H       3.38837      6.44061     -1.40277
H       2.06752      5.57131      3.94571
H      -0.33613      5.13618      4.00291
H       0.55394      6.89743      2.56504
H      -2.78603      6.34738     -4.30581
H      -5.85691      0.69316     -5.97243
H      -6.44164      2.13740     -4.09051
H      -5.98810     -0.23188     -3.71577
H       2.17116     -0.48010     -5.87633
H      -0.63127      0.59801      3.25574
H      -1.98186     -0.49772      2.94783
H      -1.12202     -0.60253      4.50683
H      -4.52871     -6.06882      2.25653
H      -4.36393     -5.32092      0.66882
H      -3.39203     -6.73883      1.08548
H      -4.19428     -3.88184      3.30469
H      -2.68782     -2.98120      3.16110
H      -3.84806     -2.98911      1.82181
H      -2.90631     -5.74805      4.04919
H      -1.70039     -6.57277      3.06779
H      -1.33699     -4.98298      3.77838
H      -2.97758     -4.63734     -2.78903
H      -1.72097     -5.67891     -2.12468
H      -3.32528     -5.63672     -1.37758
H      -3.66677     -2.54658     -1.72285
H      -4.16783     -3.43311     -0.28605
H      -3.06988     -2.04595     -0.14253
H      -1.51557     -2.59108     -2.63335
H      -0.68425     -2.18158     -1.12582
H      -0.19536     -3.60343     -2.05250
H       0.17927     -7.95496      0.19927
H      -1.18675     -7.53373      1.23078
H      -1.27816     -7.26194     -0.51432
H       1.68867     -6.62255      1.65017
H       1.45348     -4.89456      1.90924
H       0.39306     -6.05545      2.70721
H       1.73727     -6.26543     -0.68966
H       0.39024     -5.61896     -1.62369
H       1.37139     -4.53788     -0.62095
H       4.33878     -1.34336     -0.81193
H       2.82606     -1.38992      0.10604
H       3.87589      0.01916      0.20451
H       5.12100     -3.39984     -0.01545
H       5.28634     -3.81916      1.68894
H       3.67728     -3.68831      0.95607
H       6.57165     -1.44970      0.33908
H       6.13975     -0.13348      1.42848
H       6.70418     -1.67693      2.08389
H       3.73919      2.46771      2.79146
H       4.60213      1.37215      1.71456
H       2.83576      1.27966      1.85184
H       5.29939      1.78684      4.58365
H       5.34744      0.14343      5.21954
H       6.09792      0.51321      3.66052
H       2.82952      1.85004      4.87353
H       1.76814      0.67432      4.09657
H       2.75975      0.19444      5.47862
H       5.86786     -3.63054      5.34752
H       6.12498     -3.33113      3.62986
H       6.20864     -1.99341      4.78507
H       3.73045     -4.77298      4.85919
H       2.39867     -3.96313      4.03053
H       3.82964     -4.48567      3.12385
H       3.77733     -3.06637      6.49213
H       4.07792     -1.36504      6.14977
H       2.51574     -2.09908      5.72644
143
1-Me graft adduct - red path.
C      -1.55791     -4.80784      2.75842
W      -0.16983     -3.29807      2.09688
O      -0.81969     -1.98247      1.19811
O      -0.35488     -2.59385      3.82162
Si     -0.56301     -1.73747      5.30717
C       0.55192     -2.69005      6.60305
C       0.17848     -2.32107      8.05019
C       1.95127     -3.28236      2.47876
O       0.23715     -4.47046      0.69865
Si      0.55972     -5.51401     -0.64670
C      -1.01925     -5.39266     -1.79541
C      -1.05527     -6.56249     -2.79678
C       0.03797      0.08580      4.93766
C       1.34597      0.08104      4.12557
C      -2.47790     -1.85171      5.70540
C      -2.86657     -3.24420      6.23548
C      -0.99485      0.84548      4.08489
C       0.26929      0.87104      6.24187
C       2.17562     -4.78783     -1.47993
C       2.08544     -3.25171     -1.55956
C       0.82529     -7.28855      0.13780
C       1.67932     -7.17826      1.41527
C       3.44643     -5.12461     -0.67877
C       2.36250     -5.34359     -2.90453
C      -2.88740     -0.81408      6.76759
C      -3.31062     -1.60545      4.43273
C       2.04600     -2.37685      6.40856
C       0.39381     -4.21175      6.41692
C      -0.50363     -7.94464      0.55378
C       1.53054     -8.23651     -0.84985
C      -1.05293     -4.07668     -2.59337
C      -2.30609     -5.42181     -0.94994
O      -1.09102     -0.60955     -1.12911
Si     -0.59250      0.93145     -1.28638
O       0.91952      1.16147     -0.63296
Si      2.30840      1.99310     -0.92481
O       2.31669      3.40944     -0.06517
Si      1.25131      4.53783      0.51364
O      -0.18383      3.79475      0.86833
Si     -1.65005      3.47643      0.17196
O      -2.78387      3.49168      1.35552
Si     -4.30513      4.20276      1.51673
O      -1.63472      1.99696     -0.55092
O      -0.54858      1.24314     -2.91217
Si     -0.79134      2.45150     -4.00376
O      -1.87117      3.55916     -3.40848
Si     -1.87344      4.97187     -2.55077
O      -0.47817      5.81362     -2.84595
Si      1.02864      6.01668     -2.20529
O       1.44298      7.57560     -2.52698
O      -2.01774      4.65559     -0.93590
O      -3.15766      5.87230     -3.01969
Si     -3.34380      7.36712     -3.78327
O      -1.37207      1.83462     -5.40561
Si     -2.89413      1.34502     -5.94581
O       0.64790      3.18870     -4.35739
Si      2.11346      3.48812     -3.64918
O       2.09779      4.96552     -2.90793
O       3.57938      1.07996     -0.43141
Si      5.11755      0.79473     -1.06286
O       2.47955      2.31635     -2.54167
O       3.27815      3.48558     -4.80138
Si      3.26393      3.32782     -6.48262
O       1.02645      5.76231     -0.56967
O       1.87899      5.25778      1.85520
H      -5.18213      3.83776      0.36628
H      -4.17531      5.68645      1.60386
H      -4.88088      3.66967      2.78413
H      -3.60726      2.51088     -6.54426
H      -3.69789      0.78172     -4.82237
H       2.78411      1.96985     -6.87084
H       2.39232      4.37023     -7.09806
H       2.10279      4.65092      2.56670
H       4.67432      3.51546     -6.92620
H       5.85946      0.02892     -0.02121
H       5.81770      2.08304     -1.34143
H       5.02444     -0.01001     -2.31522
H       2.24297      7.87768     -2.08679
H      -4.80800      7.53839     -4.00194
H      -2.62771      7.37558     -5.09180
H      -2.82641      8.46127     -2.91186
H      -2.66529      0.30350     -6.98702
H      -0.99548     -1.03891     -0.25335
H      -1.92076     -6.44578     -3.46389
H      -0.16430     -6.60067     -3.43170
H      -1.16050     -7.53523     -2.30709
H      -1.99447     -4.02635     -3.15802
H      -1.01655     -3.19039     -1.95410
H      -0.24365     -4.00441     -3.32493
H      -3.17706     -5.36719     -1.61779
H      -2.41283     -6.33182     -0.35498
H      -2.36158     -4.56137     -0.27715
H       1.63861     -9.23039     -0.39335
H       0.96718     -8.36952     -1.77893
H       2.53530     -7.89547     -1.11447
H      -0.29471     -8.90610      1.04409
H      -1.06082     -7.33252      1.26920
H      -1.15757     -8.15600     -0.29619
H       1.81496     -8.17860      1.84990
H       2.67360     -6.76606      1.23308
H       1.19036     -6.55724      2.17212
H       3.00436     -2.86099     -2.01847
H       1.24768     -2.89863     -2.16242
H       1.99231     -2.79317     -0.57174
H       3.28972     -4.93962     -3.33441
H       2.44815     -6.43492     -2.92553
H       1.54926     -5.05675     -3.57654
H       4.30760     -4.62435     -1.14359
H       3.39380     -4.77890      0.35743
H       3.66918     -6.19516     -0.66804
H      -0.99130     -5.50832      3.38890
H      -2.35956     -4.38400      3.36648
H      -1.99162     -5.36252      1.92496
H       0.55608      1.90436      6.00119
H      -0.62628      0.92630      6.86899
H       1.07670      0.44833      6.84785
H       1.65921      1.11910      3.94563
H       2.17319     -0.41953      4.63351
H       1.20943     -0.38544      3.14640
H      -0.58749      1.82810      3.81019
H      -1.22498      0.32000      3.15297
H      -1.93161      1.03052      4.61684
H       0.83751     -2.85480      8.74925
H       0.29547     -1.25121      8.25149
H      -0.84851     -2.59841      8.30424
H       2.63705     -2.97802      7.11388
H       2.39352     -2.62815      5.40195
H       2.28813     -1.32831      6.60229
H       1.06310     -4.73559      7.11380
H      -0.61978     -4.56637      6.61440
H       0.66650     -4.52258      5.40378
H      -3.95390     -0.93368      7.00423
H      -2.33511     -0.92942      7.70585
H      -2.75120      0.21437      6.42180
H      -3.95700     -3.28947      6.36519
H      -2.58876     -4.04671      5.54575
H      -2.42160     -3.46640      7.20947
H      -4.37642     -1.73177      4.66912
H      -3.18635     -0.59984      4.02820
H      -3.06488     -2.31137      3.63536
H       2.52450     -3.18331      1.55420
H       2.20418     -4.25235      2.93067
H       2.24584     -2.48947      3.16731
143
1-Me graft TS - red path.
C       0.51016     -1.77813     11.75061
W       2.48621     -0.92967     12.14497
O       3.01373      0.70030     12.17056
O       1.87472     -0.96924     13.88588
Si      1.44238     -0.61422     15.53040
C       1.72946     -2.31777     16.45105
C       0.98903     -2.36065     17.80022
C       4.22750     -1.92746     12.89717
O       3.09488     -2.07116     10.44953
Si      3.59264     -3.41495      9.44490
C       2.80538     -3.01172      7.68908
C       2.89856     -4.22746      6.74531
C       2.62506      0.81907     16.13858
C       4.07489      0.58207     15.67410
C      -0.43711     -0.07980     15.44963
C      -1.35536     -1.28484     15.17614
C       2.20760      2.18293     15.55956
C       2.60621      0.92022     17.67543
C       5.55657     -3.37671      9.40195
C       6.04438     -1.91542      9.36696
C       2.88234     -5.08359     10.19717
C       3.08724     -5.14714     11.71972
C       6.19811     -4.04702     10.63250
C       6.11299     -4.10388      8.16229
C      -0.88351      0.56855     16.77405
C      -0.66890      0.93004     14.30998
C       3.22242     -2.57553     16.72062
C       1.23332     -3.48213     15.57277
C       1.36962     -5.22787      9.95483
C       3.57465     -6.30680      9.56402
C       3.52470     -1.82928      7.01084
C       1.31530     -2.62204      7.78899
O       1.87977     -0.19159     10.04607
Si      2.10507      1.31785      9.43720
O       3.70893      1.72826      9.36301
Si      4.76559      2.61550      8.46530
O       4.88038      4.16499      9.04450
Si      3.96124      5.29523      9.83514
O       2.86720      4.52257     10.80540
Si      1.29948      3.99426     10.78167
O       0.65593      4.15015     12.28207
Si     -0.47763      5.22670     12.92216
O       1.23273      2.41809     10.31252
O       1.51719      1.31365      7.88024
Si      0.72946      2.27651      6.80118
O      -0.19160      3.40546      7.59325
Si     -0.07854      4.95250      8.16298
O       0.98466      5.82576      7.24125
Si      2.58374      6.23460      7.21677
O       2.64670      7.73116      6.53721
O       0.41533      4.93843      9.74046
O      -1.55755      5.65028      8.08157
Si     -2.17789      7.01566      7.30420
O      -0.24771      1.36560      5.85113
Si     -1.88944      0.97612      5.88043
O       1.82158      3.02828      5.80993
Si      3.38987      3.55939      5.84623
O       3.44484      5.14302      6.31983
O       6.24054      1.90521      8.56263
Si      7.81585      2.49086      8.70031
O       4.29144      2.64042      6.87989
O       4.03396      3.43662      4.34557
Si      3.45051      2.96132      2.83517
O       3.21188      6.28535      8.74827
O       4.92247      6.27661     10.74252
H      -1.82167      4.98193     12.32452
H      -0.05952      6.63734     12.67241
H      -0.51705      4.96469     14.38863
H      -2.69920      2.14337      5.42494
H      -2.31032      0.57253      7.25384
H       3.00889      1.53692      2.87331
H       2.31397      3.83322      2.41784
H       5.23210      5.88051     11.56260
H       4.58726      3.11704      1.88427
H       8.05367      3.00232     10.08228
H       8.06231      3.58125      7.71164
H       8.72039      1.33934      8.42514
H       3.51553      8.14340      6.55156
H      -3.62849      7.05813      7.64317
H      -2.00185      6.89691      5.82784
H      -1.50035      8.24778      7.80118
H      -2.06663     -0.16302      4.93596
H       2.51658     -1.16327      9.87846
H       2.53068     -3.94067      5.75036
H       3.91903     -4.59824      6.61669
H       2.27678     -5.06206      7.08279
H       3.00589     -1.58163      6.07489
H       3.52021     -0.92178      7.62152
H       4.56202     -2.05537      6.75131
H       0.93583     -2.43001      6.77557
H       0.69326     -3.40881      8.21944
H       1.15375     -1.70820      8.36374
H       3.13210     -7.22597      9.97310
H       3.44966     -6.34710      8.47808
H       4.64579     -6.34638      9.77875
H       1.00810     -6.13412     10.46138
H       0.80145     -4.38338     10.35544
H       1.12365     -5.33614      8.89571
H       2.70522     -6.10603     12.09780
H       4.13614     -5.07671     12.01727
H       2.52851     -4.35733     12.23041
H       7.14304     -1.89794      9.38747
H       5.73190     -1.38157      8.46752
H       5.68859     -1.33782     10.22380
H       7.21146     -4.08689      8.19556
H       5.81007     -5.15510      8.11901
H       5.81681     -3.62829      7.22404
H       7.28933     -3.92911     10.57436
H       5.87876     -3.60284     11.57757
H       5.99887     -5.12116     10.67959
H       0.37811     -2.64287     12.41503
H      -0.28304     -1.05770     11.97353
H       0.39193     -2.09072     10.71173
H       3.24075      1.75971     17.99223
H       1.60424      1.10724     18.07467
H       2.99815      0.02250     18.16299
H       4.70993      1.38855     16.06779
H       4.49857     -0.35962     16.03059
H       4.15270      0.61248     14.58397
H       2.94417      2.93958     15.86536
H       2.18101      2.17788     14.46625
H       1.23618      2.52095     15.93046
H       1.19817     -3.31460     18.30453
H       1.30516     -1.56253     18.47968
H      -0.09651     -2.29250     17.68596
H       3.34129     -3.56751     17.17895
H       3.81238     -2.57212     15.79934
H       3.66179     -1.85035     17.41093
H       1.42939     -4.43389     16.08626
H       0.16196     -3.43960     15.36655
H       1.75803     -3.51126     14.61352
H      -1.95268      0.81599     16.71590
H      -0.75385     -0.09399     17.63574
H      -0.35249      1.50161     16.98486
H      -2.39000     -0.93096     15.06562
H      -1.09059     -1.80469     14.25079
H      -1.35500     -2.01329     15.99214
H      -1.73887      1.17712     14.26240
H      -0.12468      1.86495     14.44587
H      -0.38495      0.52511     13.33625
H       5.05080     -1.77363     12.19761
H       4.05727     -2.99893     13.02115
H       4.49919     -1.49229     13.86005
143
1-Me graft prod - red path.
C      -2.23975     -1.76824      1.82939
W      -0.50201     -0.68023      2.47018
O      -0.71049      0.96997      2.83613
O      -0.62528     -1.44688      4.14559
Si     -0.73983     -1.77367      5.85329
C       0.04432     -3.55112      6.05884
C      -0.32829     -4.17576      7.41578
C       1.53200     -1.34233      2.31769
O       0.18431     -3.59406     -0.03241
Si      0.66610     -4.78605     -1.16155
C      -0.33744     -4.48218     -2.81596
C      -0.36187     -5.73705     -3.70650
C       0.27819     -0.34509      6.71502
C       1.60492     -0.08314      5.97738
C      -2.65666     -1.70521      6.23573
C      -3.38004     -2.96600      5.72886
C      -0.49344      0.98766      6.69914
C       0.58885     -0.70963      8.17894
C       2.60046     -4.59119     -1.39984
C       2.94989     -3.09989     -1.57724
C       0.16056     -6.42674     -0.23193
C       0.55005     -6.31946      1.25536
C       3.36412     -5.06607     -0.15057
C       3.12998     -5.37800     -2.61095
C      -2.90518     -1.59055      7.75149
C      -3.31401     -0.50188      5.53365
C       1.57978     -3.50520      5.95950
C      -0.44175     -4.47755      4.92819
C      -1.36394     -6.63591     -0.26665
C       0.83127     -7.67182     -0.83616
C       0.25929     -3.32708     -3.63975
C      -1.78636     -4.07927     -2.48115
O      -0.28597     -0.46088      0.52899
Si     -0.05113      0.83565     -0.44481
O       1.50338      1.37643     -0.25462
Si      2.73467      2.09633     -1.08228
O       2.68761      3.73979     -0.88293
Si      1.58368      4.93929     -0.58017
O       0.32802      4.30923      0.29194
Si     -1.18739      3.68618      0.06767
O      -2.10062      4.13156      1.34552
Si     -3.37777      3.50715      2.25417
O      -1.12259      2.04167     -0.07936
O      -0.29615      0.36978     -2.01956
Si     -0.83977      1.06475     -3.41930
O      -1.91801      2.27741     -3.09228
Si     -1.97968      3.92090     -2.91386
O      -0.76445      4.63586     -3.78255
Si      0.78862      5.15478     -3.57529
O       0.95569      6.46059     -4.56106
O      -1.84225      4.31964     -1.31724
O      -3.42537      4.43420     -3.48480
Si     -3.93692      5.76744     -4.38756
O      -1.58752     -0.08010     -4.32169
Si     -3.14425     -0.21763     -4.96332
O       0.43796      1.66087     -4.28458
Si      1.94702      2.31048     -4.07373
O       1.85295      3.95868     -3.99735
O       4.14080      1.51407     -0.47577
Si      5.73337      2.06982     -0.42405
O       2.63652      1.72424     -2.69168
O       2.89578      1.89359     -5.34121
Si      2.65253      1.05187     -6.78380
O       1.07357      5.59735     -2.00530
O       2.28717      6.16277      0.26656
H      -3.81305      2.18503      1.72139
H      -4.50542      4.48052      2.16342
H      -2.93554      3.38588      3.67058
H      -3.43529      0.93170     -5.86880
H      -4.15500     -0.27020     -3.86787
H       2.31818     -0.37395     -6.50011
H       1.55578      1.68150     -7.57529
H       2.23958      6.05862      1.22161
H       3.93696      1.13486     -7.53434
H       5.90904      2.97577      0.74848
H       6.07831      2.79707     -1.68054
H       6.60116      0.86847     -0.27113
H       1.77315      6.95309     -4.44183
H      -5.42503      5.77417     -4.30999
H      -3.50017      5.61939     -5.80577
H      -3.38688      7.02929     -3.81332
H      -3.16210     -1.49071     -5.73713
H       0.16281     -2.68004     -0.34115
H      -0.91047     -5.52428     -4.63509
H       0.64265     -6.06480     -3.99395
H      -0.86309     -6.58203     -3.22491
H      -0.37320     -3.14084     -4.51865
H       0.29700     -2.38769     -3.07879
H       1.26477     -3.54636     -4.00914
H      -2.33444     -3.88375     -3.41386
H      -2.33208     -4.85404     -1.93965
H      -1.82558     -3.16545     -1.88053
H       0.51217     -8.57014     -0.28850
H       0.56384     -7.82357     -1.88715
H       1.92275     -7.62919     -0.77346
H      -1.62614     -7.50717      0.35067
H      -1.90461     -5.77437      0.13853
H      -1.74216     -6.83421     -1.27375
H       0.19652     -7.21332      1.78927
H       1.62849     -6.25467      1.41172
H       0.08999     -5.44512      1.72354
H       4.03995     -2.98524     -1.65878
H       2.51280     -2.65735     -2.47461
H       2.62872     -2.50592     -0.71525
H       4.22134     -5.26457     -2.68214
H       2.92233     -6.45086     -2.53595
H       2.71069     -5.02346     -3.55730
H       4.43392     -4.84191     -0.27003
H       3.02483     -4.55518      0.75646
H       3.28046     -6.14432      0.01282
H      -1.86090     -2.67716      1.34166
H      -2.89435     -2.05013      2.65765
H      -2.80912     -1.19909      1.08924
H       1.11869      0.12485      8.65885
H      -0.31453     -0.89800      8.76769
H       1.23398     -1.58899      8.26610
H       2.15630      0.70709      6.50567
H       2.25803     -0.95678      5.93212
H       1.43594      0.27203      4.95717
H       0.14221      1.77354      7.13073
H      -0.75149      1.30196      5.68322
H      -1.40830      0.95684      7.29722
H       0.15788     -5.15612      7.51527
H       0.00039     -3.56645      8.26395
H      -1.40427     -4.34268      7.52055
H       1.97406     -4.52991      6.00426
H       1.91927     -3.07220      5.01340
H       2.04424     -2.94934      6.77857
H       0.04935     -5.45533      5.02619
H      -1.51865     -4.65457      4.94952
H      -0.18500     -4.08045      3.94227
H      -3.98606     -1.61304      7.94785
H      -2.45862     -2.41615      8.31492
H      -2.52468     -0.65405      8.16949
H      -4.46147     -2.84841      5.88428
H      -3.22217     -3.13400      4.65908
H      -3.07812     -3.87141      6.26247
H      -4.39002     -0.50087      5.75708
H      -2.91360      0.45911      5.85950
H      -3.20819     -0.55369      4.44681
H       2.12085     -0.65512      1.70409
H       1.49628     -2.31563      1.80926
H       2.00539     -1.46015      3.29517
101
1-Me graft wo HOSitBu3 - red path.
C      -2.10187     -2.02460      2.52326
W      -0.31506     -0.91342      2.99329
O      -1.61681      0.46968      3.34835
Si     -2.11409      1.69465      4.30710
O      -3.45502      2.39081      3.63200
Si     -4.85217      3.14615      4.08625
O      -4.62637      4.78427      4.10515
Si     -3.42002      5.89464      4.34487
O      -3.71132      7.21306      3.41909
Si     -4.89825      7.62991      2.29279
O       0.30259     -1.09128      4.56946
O       0.68854     -2.15377      2.05611
Si      1.81017     -3.32764      1.43530
C       1.00356     -5.05559      1.87115
C       0.45912     -5.05408      3.31291
C       0.58659      0.64687      1.81698
C       1.89361     -2.95894     -0.48182
C       0.48170     -2.67389     -1.03028
C       3.48115     -2.97935      2.38805
C       4.66511     -3.66927      1.68490
C       2.50210     -4.14457     -1.25302
C       2.74253     -1.71142     -0.78675
C       3.76191     -1.46686      2.46652
C       3.41606     -3.48521      3.84027
C      -0.18274     -5.37737      0.94415
C       2.03577     -6.19134      1.73775
O      -0.90162      2.81579      4.43428
Si     -0.68287      4.44380      4.58218
O      -1.95791      5.25727      3.91235
O      -2.49196      1.10852      5.80992
Si     -2.42922      1.57902      7.39473
O      -3.88109      2.23944      7.83660
Si     -5.17240      3.02631      7.17309
O      -6.54025      2.57639      7.95053
Si     -7.55522      3.30677      9.08648
O      -0.52040      4.86362      6.17652
Si     -1.01486      4.33389      7.66853
O       0.10897      4.71314      8.80942
O       0.69072      4.82687      3.77515
Si      1.76830      6.12502      3.80743
O      -1.22697      2.69358      7.61677
O      -2.39874      5.11557      8.11278
Si     -3.75676      5.77452      7.43190
O      -3.37500      6.35794      5.93042
O      -2.11026      0.29593      8.35548
Si     -2.16904     -1.38678      8.22623
O      -5.33018      2.61163      5.57945
O      -6.02716      2.81754      2.99383
Si     -7.33414      1.75073      2.94063
O      -4.97156      4.66347      7.31771
O      -4.33739      6.97270      8.39709
H      -3.21738     -1.80031      7.24837
H      -2.50829     -1.90561      9.58201
H      -0.83633     -1.89835      7.80152
H      -8.41406      2.21883      3.85677
H      -6.90332      0.37493      3.32613
H      -4.92184      6.64309      1.17458
H      -6.23697      7.68678      2.94858
H       0.81161      4.06329      8.90494
H      -4.52480      8.97752      1.77827
H       2.78367      5.90487      4.87827
H       1.04266      7.40530      4.05482
H       2.43503      6.16154      2.47548
H      -3.68184      7.61923      8.67503
H      -8.49773      2.24574      9.54084
H      -8.31210      4.42413      8.45175
H      -6.76317      3.81869     10.24190
H      -7.82167      1.75741      1.53263
H      -2.50706     -1.60245      1.59269
H      -1.92020     -3.09142      2.37473
H      -2.85542     -1.88690      3.30361
H       5.58463     -3.49484      2.26061
H       4.53594     -4.75359      1.60727
H       4.84104     -3.27993      0.67755
H       4.71937     -1.30677      2.98151
H       3.83825     -0.98862      1.48799
H       2.99520     -0.94455      3.04523
H       4.34151     -3.20109      4.36044
H       2.58347     -3.04160      4.39519
H       3.33664     -4.57373      3.90560
H       2.57189     -3.89275     -2.32030
H       3.51417     -4.38919     -0.91413
H       1.89572     -5.05176     -1.17885
H       2.70927     -1.50790     -1.86612
H       2.36285     -0.81929     -0.27952
H       3.79510     -1.83642     -0.51867
H       0.55044     -2.43417     -2.10040
H      -0.19821     -3.52235     -0.93272
H       0.02143     -1.81582     -0.53136
H       1.54949     -7.15434      1.94672
H       2.46281     -6.25858      0.73196
H       2.86165     -6.09075      2.44793
H      -0.65155     -6.31550      1.27176
H      -0.95433     -4.60198      0.97196
H       0.11826     -5.51817     -0.09750
H      -0.02429     -6.02005      3.51496
H       1.23790     -4.91858      4.06499
H      -0.29109     -4.27467      3.46956
H       0.57603      1.59851      2.35449
H      -0.02935      0.76291      0.91360
H       1.60921      0.40558      1.51824
143
1-Me graft adduct - black path.
C      -1.41935     -4.03073      2.27166
W       0.71710     -3.84626      2.51414
C       1.85623     -2.12208      1.87819
O       0.32710     -2.82915      4.04365
Si      0.10950     -2.18101      5.62460
C      -0.35297     -3.70760      6.76242
C      -0.97267     -3.23992      8.09144
O       1.54262     -5.13810      3.26719
O       0.84204     -4.42874      0.73194
Si      1.19174     -5.24477     -0.74238
C       0.88440     -3.90899     -2.13970
C       0.74919     -4.55050     -3.53223
C       1.82522     -1.36194      6.09920
C       2.99420     -2.29152      5.72081
C      -1.33711     -0.87559      5.43327
C      -2.71187     -1.55779      5.31477
C       2.05153     -0.03331      5.35445
C       1.90212     -1.07359      7.61047
C       3.05991     -5.81523     -0.59861
C       3.93072     -4.69308     -0.00250
C      -0.06296     -6.74671     -0.82307
C      -0.15480     -7.45137      0.54426
C       3.20320     -7.01899      0.35115
C       3.63282     -6.20431     -1.97338
C      -1.39128      0.09528      6.62617
C      -1.13492     -0.06904      4.13673
C       0.88104     -4.57278      7.07626
C      -1.35544     -4.62877      6.04355
C      -1.48617     -6.27933     -1.18064
C       0.37346     -7.77750     -1.88011
C       2.03370     -2.88759     -2.20047
C      -0.39658     -3.11149     -1.82913
O       0.33951      0.73940     -0.02525
Si      0.07384      2.05901     -0.97179
O       1.35037      3.10625     -0.82776
Si      2.12489      4.27351     -1.70482
O       1.45296      5.75264     -1.40068
Si      0.00676      6.44649     -0.98773
O      -0.86090      5.36984     -0.07737
Si     -2.03233      4.21944     -0.25845
O      -2.96344      4.23000      1.08568
Si     -4.59222      3.92906      1.41587
O      -1.33280      2.73339     -0.43984
O      -0.07891      1.62576     -2.56389
Si     -0.94409      2.03796     -3.90765
O      -2.39434      2.71585     -3.48298
Si     -3.05977      4.20251     -3.19618
O      -2.26965      5.35992     -4.07726
Si     -1.02322      6.43042     -3.91528
O      -1.43186      7.73130     -4.83346
O      -2.96936      4.55567     -1.58343
O      -4.63199      4.15644     -3.64566
Si     -5.62562      5.14923     -4.58637
O      -1.22189      0.68940     -4.79314
Si     -2.60596     -0.03033     -5.44216
O      -0.06748      3.10288     -4.82315
Si      1.09518      4.26775     -4.63759
O       0.38884      5.74985     -4.44904
O       3.69361      4.28797     -1.23622
Si      5.16789      4.51663     -2.02808
O       2.04296      3.93483     -3.32409
O       2.05610      4.29180     -5.96205
Si      1.95949      3.63374     -7.51457
O      -0.83131      6.89173     -2.33707
O       0.25891      7.83822     -0.14871
H      -4.68579      3.68313      2.88213
H      -5.06610      2.73269      0.66112
H      -5.40931      5.12030      1.04436
H      -3.30801      0.92438     -6.34879
H      -3.52456     -0.46377     -4.35060
H       2.14009      2.15438     -7.45428
H       0.64317      3.95967     -8.13644
H       0.63071      7.72016      0.73042
H       3.06498      4.25274     -8.29812
H       6.17564      4.78788     -0.96484
H       5.08430      5.67470     -2.96485
H       5.53638      3.28137     -2.77854
H      -0.87659      8.50631     -4.70659
H      -5.20748      5.08306     -6.01635
H      -5.56137      6.55720     -4.09957
H      -7.00717      4.61337     -4.43191
H      -2.13232     -1.21265     -6.21496
H       1.23461      0.38784     -0.05691
H       0.60786     -3.76548     -4.28838
H       1.63914     -5.11923     -3.82109
H      -0.11247     -5.22059     -3.60285
H       1.78909     -2.10769     -2.93546
H       2.19029     -2.38918     -1.23846
H       2.98224     -3.33465     -2.51000
H      -0.52914     -2.32632     -2.58648
H      -1.29715     -3.72845     -1.83906
H      -0.33862     -2.61895     -0.85449
H      -0.37430     -8.58081     -1.94182
H       0.46196     -7.34286     -2.88095
H       1.32842     -8.25008     -1.63372
H      -2.17157     -7.13709     -1.12881
H      -1.86312     -5.52092     -0.48786
H      -1.55881     -5.87622     -2.19481
H      -0.90052     -8.25678      0.48526
H       0.78720     -7.90415      0.85756
H      -0.47003     -6.76975      1.33856
H       4.97177     -5.04080      0.05746
H       3.93046     -3.77948     -0.60111
H       3.61670     -4.43909      1.01345
H       4.66572     -6.56070     -1.85401
H       3.06875     -7.00962     -2.45424
H       3.66565     -5.35910     -2.66796
H       4.27032     -7.24774      0.48352
H       2.78919     -6.80947      1.34255
H       2.73172     -7.92563     -0.03839
H      -1.94464     -4.09868      3.22627
H      -1.74292     -3.10911      1.76474
H      -1.70103     -4.87696      1.64179
H       2.46813     -1.70242      2.67976
H       2.48533     -2.32666      1.01036
H       1.09829     -1.37228      1.60699
H       2.85267     -0.57168      7.84006
H       1.09915     -0.41517      7.95672
H       1.87141     -1.98630      8.21254
H       3.94372     -1.79381      5.96399
H       2.97869     -3.24037      6.25892
H       3.00844     -2.52156      4.65260
H       3.05640      0.34526      5.58928
H       1.99334     -0.14875      4.26809
H       1.34159      0.74441      5.64921
H      -1.19217     -4.11231      8.72289
H      -0.30279     -2.58974      8.66312
H      -1.91542     -2.70368      7.94748
H       0.56325     -5.46226      7.63869
H       1.37773     -4.92310      6.16609
H       1.61637     -4.05192      7.69594
H      -1.61906     -5.46377      6.70818
H      -2.28616     -4.12587      5.77221
H      -0.92083     -5.06108      5.13826
H      -2.22883      0.79515      6.49587
H      -1.54855     -0.42021      7.57934
H      -0.48388      0.69909      6.71839
H      -3.48046     -0.79312      5.13321
H      -2.75325     -2.25969      4.47602
H      -3.00248     -2.09281      6.22319
H      -1.96806      0.63660      4.01095
H      -0.21386      0.51640      4.13393
H      -1.11934     -0.71904      3.25742
143
1-Me graft TS - black path.
C       0.74615     -1.70626     12.23628
W       2.91704     -1.69916     12.23533
C       4.61854     -0.65608     11.40530
O       2.91353     -0.69120     13.76041
Si      2.89171     -0.10120     15.41734
C       2.70617     -1.70050     16.52273
C       2.29384     -1.31368     17.95596
O       3.46841     -3.20757     12.79052
O       2.67449     -2.48081     10.29152
Si      2.68374     -3.87804      9.24452
C       2.28242     -3.10720      7.48855
C       1.97662     -4.18739      6.43453
C       4.60840      0.80425     15.62541
C       5.74905     -0.02969     15.01392
C       1.35245      1.09660     15.47475
C       0.02715      0.31622     15.53739
C       4.62338      2.16581     14.90778
C       4.91190      1.04697     17.11638
C       4.48350     -4.65788      9.35005
C       5.54796     -3.54955      9.44502
C       1.30072     -5.13377      9.84284
C       1.33947     -5.33025     11.36947
C       4.67227     -5.53931     10.59962
C       4.79225     -5.52092      8.11158
C       1.41476      2.02277     16.70437
C       1.30585      1.96091     14.20078
C       4.02115     -2.49893     16.59337
C       1.64802     -2.66314     15.94899
C      -0.11749     -4.64953      9.49131
C       1.49569     -6.50723      9.17086
C       3.47202     -2.26515      6.99148
C       1.06461     -2.16363      7.55240
O       2.10838     -0.24956     10.37733
Si      1.94488      1.24535      9.79630
O       2.92668      2.30620     10.62592
Si      3.83379      3.65875     10.40681
O       2.96331      4.99479     10.85251
Si      1.39224      5.47800     10.96690
O       0.35736      4.20827     11.20161
Si     -0.51567      3.11819     10.31191
O      -1.82629      2.71755     11.21377
Si     -3.34945      2.08680     10.85209
O       0.37632      1.77912      9.97625
O       2.32819      1.32433      8.17664
Si      1.89302      2.12298      6.80625
O       0.31574      2.63071      6.87574
Si     -0.56670      3.95326      7.32088
O       0.31659      5.33912      7.10379
Si      1.31736      6.32483      7.96945
O       1.06882      7.84021      7.37623
O      -1.03215      3.82359      8.90145
O      -1.90356      4.02074      6.37706
Si     -2.62875      5.21928      5.43456
O       2.06369      1.09750      5.53790
Si      1.57835      1.13942      3.92264
O       2.86869      3.44202      6.56946
Si      3.78666      4.51300      7.42690
O       2.89831      5.87401      7.75484
O       5.16930      3.54840     11.35315
Si      6.77741      4.02078     11.14369
O       4.31729      3.81889      8.82883
O       5.10633      4.93113      6.55083
Si      5.48654      6.18533      5.48919
O       0.95488      6.28340      9.58350
O       1.30830      6.49005     12.26349
H      -3.84398      1.42841     12.09431
H      -3.26005      1.09219      9.74367
H      -4.27138      3.19450     10.46570
H       1.49552      2.54741      3.43401
H       0.24844      0.47841      3.78506
H       6.75364      5.79380      4.81064
H       4.40057      6.36929      4.48221
H       0.42329      6.58896     12.62681
H       5.68705      7.45361      6.24966
H       7.39979      4.00311     12.49750
H       6.84778      5.39628     10.56921
H       7.48093      3.05941     10.24690
H       1.49738      8.54158      7.87559
H      -1.73907      5.58877      4.29583
H      -2.92410      6.42552      6.26101
H      -3.89704      4.62955      4.92039
H       2.60151      0.38774      3.14227
H       2.33537     -1.38200      9.99387
H       1.81901     -3.70825      5.45799
H       2.78921     -4.90879      6.31194
H       1.06381     -4.74597      6.66456
H       3.19909     -1.76213      6.05447
H       3.74637     -1.47853      7.70157
H       4.35996     -2.86982      6.78817
H       0.90952     -1.71548      6.56180
H       0.14066     -2.67627      7.82440
H       1.20692     -1.33580      8.24949
H       0.68215     -7.18016      9.47669
H       1.47253     -6.45119      8.07811
H       2.43328     -6.98688      9.46261
H      -0.85261     -5.34003      9.92861
H      -0.33425     -3.65359      9.88938
H      -0.29980     -4.63181      8.41315
H       0.57457     -6.06704     11.65483
H       2.29998     -5.69591     11.73500
H       1.11661     -4.40407     11.90305
H       6.54676     -4.00885      9.43345
H       5.51056     -2.83349      8.62080
H       5.45585     -2.99376     10.37996
H       5.77931     -5.98876      8.23421
H       4.07013     -6.33016      7.96385
H       4.83157     -4.93285      7.19014
H       5.71872     -5.87470     10.64166
H       4.46400     -4.99446     11.52420
H       4.05381     -6.44083     10.58322
H       0.41636     -2.33420     13.07421
H       0.37527     -0.68892     12.38428
H       0.32329     -2.09097     11.30906
H       5.51819     -1.05182     11.89444
H       4.71778     -0.78639     10.32763
H       4.53102      0.41249     11.62108
H       5.84994      1.61181     17.20727
H       4.13425      1.63392     17.61607
H       5.04437      0.11680     17.67658
H       6.70071      0.49750     15.16861
H       5.85033     -1.02020     15.45988
H       5.61904     -0.15563     13.93685
H       5.62564      2.60642     15.00073
H       4.40899      2.08207     13.83873
H       3.92182      2.88215     15.34321
H       2.24204     -2.21843     18.57731
H       3.00712     -0.63550     18.43477
H       1.30643     -0.84391     17.99552
H       3.84980     -3.41855     17.17008
H       4.37080     -2.80062     15.60112
H       4.82488     -1.95457     17.09664
H       1.55703     -3.52877     16.62001
H       0.65491     -2.21824     15.86257
H       1.94283     -3.04860     14.96968
H       0.51850      2.65788     16.72647
H       1.43973      1.46892     17.64872
H       2.27911      2.69286     16.68453
H      -0.80951      1.02698     15.49193
H      -0.08809     -0.37224     14.69545
H      -0.08627     -0.25220     16.46476
H       0.41058      2.59621     14.22716
H       2.16847      2.62092     14.09770
H       1.24662      1.35144     13.29576
143
1-Me graft prod - black path.
C      -1.80008     -2.90671      1.52862
W      -0.14750     -2.12291      2.61473
C       1.78269     -2.01216      1.72710
O      -0.48905     -1.21494      4.17088
Si     -0.56116     -0.82151      5.86409
C      -0.85132     -2.50811      6.80469
C      -1.33827     -2.24362      8.24133
O       0.22781     -3.70623      3.14814
O       0.55485     -3.69076     -1.23078
Si      1.15708     -4.91620     -2.26741
C      -0.19438     -5.20045     -3.66212
C      -0.01469     -6.55761     -4.36407
C       1.16981      0.00851      6.22664
C       2.29751     -0.80435      5.56393
C      -2.07228      0.41106      5.94158
C      -3.41386     -0.33552      5.83021
C       1.25549      1.43098      5.64661
C       1.43059      0.08690      7.74197
C       2.85497     -4.25616     -2.98587
C       2.69849     -2.78505     -3.41980
C       1.35176     -6.42758     -1.05398
C       1.96879     -5.96158      0.27982
C       3.95569     -4.27282     -1.91016
C       3.34484     -5.08574     -4.18472
C      -2.07845      1.21590      7.25449
C      -2.01335      1.39005      4.75314
C       0.43156     -3.35808      6.87196
C      -1.90170     -3.36585      6.07151
C      -0.01496     -7.04598     -0.70692
C       2.23996     -7.53100     -1.65562
C      -0.14693     -4.10051     -4.73796
C      -1.60194     -5.14049     -3.03751
O      -0.48790     -0.54591      1.42421
Si     -0.28874      0.64848      0.35659
O       1.22263      1.32432      0.51241
Si      2.42752      2.02722     -0.35938
O       2.27076      3.67461     -0.31014
Si      1.10598      4.81478     -0.06412
O      -0.16268      4.22687      0.82255
Si     -1.61672      3.46804      0.59689
O      -2.60896      3.93286      1.81703
Si     -4.24431      4.34837      1.88211
O      -1.42679      1.83400      0.60902
O      -0.45981      0.08976     -1.20589
Si     -1.01679      0.63316     -2.65904
O      -2.18891      1.78832     -2.46235
Si     -2.35288      3.43233     -2.41108
O      -1.15866      4.15867     -3.29909
Si      0.35224      4.78882     -3.08082
O       0.47231      6.03921     -4.14399
O      -2.29149      3.94975     -0.84162
O      -3.80954      3.82774     -3.04480
Si     -4.32318      4.90568     -4.24058
O      -1.67179     -0.63709     -3.46859
Si     -3.15212     -0.80538     -4.27368
O       0.23018      1.25292     -3.55028
Si      1.69659      1.99303     -3.36484
O       1.49990      3.63853     -3.40713
O       3.85455      1.58760      0.31231
Si      5.45195      1.50306     -0.22691
O       2.39508      1.52884     -1.94152
O       2.69453      1.53736     -4.58034
Si      3.09366      2.16882     -6.09351
O       0.55618      5.34606     -1.53617
O       1.79230      6.06511      0.75758
H      -4.59750      4.42997      3.32744
H      -5.07721      3.31058      1.20790
H      -4.46165      5.67364      1.23213
H      -3.34751      0.31583     -5.23822
H      -4.27092     -0.82979     -3.28820
H       3.78178      1.07733     -6.83787
H       1.86523      2.59571     -6.82506
H       1.21437      6.46284      1.41532
H       4.01292      3.33278     -5.93012
H       6.31806      1.65251      0.97617
H       5.73534      2.59830     -1.20066
H       5.69391      0.17951     -0.86939
H       1.21611      6.62845     -3.98727
H      -3.77751      4.50000     -5.56780
H      -3.88425      6.29251     -3.91115
H      -5.81108      4.82813     -4.25303
H      -3.08355     -2.10038     -5.00421
H       0.28990     -2.87961     -1.67728
H      -0.77435     -6.67572     -5.15026
H       0.96437     -6.65175     -4.84574
H      -0.13073     -7.40093     -3.67676
H      -0.96198     -4.26201     -5.45826
H      -0.28876     -3.09727     -4.32158
H       0.78569     -4.10290     -5.30874
H      -2.35859     -5.25056     -3.82750
H      -1.77811     -5.93070     -2.30560
H      -1.78294     -4.18362     -2.53779
H       2.30383     -8.37724     -0.95708
H       1.84624     -7.92084     -2.60024
H       3.26328     -7.18852     -1.83717
H       0.12450     -7.83081      0.04995
H      -0.70340     -6.30746     -0.28432
H      -0.50027     -7.51641     -1.56725
H       2.03049     -6.81794      0.96635
H       2.97987     -5.56451      0.16906
H       1.35648     -5.19714      0.76450
H       3.66231     -2.40587     -3.78728
H       1.97231     -2.64407     -4.22329
H       2.40634     -2.14573     -2.57971
H       4.31099     -4.69819     -4.53898
H       3.49612     -6.13958     -3.92774
H       2.65535     -5.04651     -5.03325
H       4.86602     -3.80569     -2.31280
H       3.66731     -3.70608     -1.01893
H       4.22708     -5.28502     -1.59742
H      -2.27676     -3.73467      2.05885
H      -2.52015     -2.12574      1.27543
H      -1.35274     -3.29610      0.60141
H       2.52601     -2.56692      2.30422
H       1.64792     -2.51865      0.75793
H       2.10438     -0.98353      1.55067
H       2.39388      0.58255      7.92580
H       0.66545      0.66589      8.26977
H       1.48469     -0.90074      8.20903
H       3.26439     -0.33497      5.79262
H       2.34749     -1.83837      5.90943
H       2.19785     -0.81618      4.47429
H       2.26907      1.82437      5.80611
H       1.06716      1.44896      4.56855
H       0.56306      2.12750      6.12726
H      -1.47057     -3.20004      8.76599
H      -0.62678     -1.65166      8.82659
H      -2.30380     -1.72916      8.26792
H       0.19989     -4.31563      7.35898
H       0.82059     -3.59017      5.87577
H       1.22594     -2.88783      7.45841
H      -2.05926     -4.29474      6.63752
H      -2.87253     -2.87622      5.97898
H      -1.56160     -3.65343      5.07309
H      -2.95447      1.87903      7.27400
H      -2.13909      0.57657      8.14140
H      -1.19520      1.85335      7.36049
H      -4.23162      0.39785      5.79576
H      -3.47762     -0.93347      4.91515
H      -3.60838     -0.99132      6.68366
H      -2.90101      2.03691      4.77639
H      -1.14052      2.04421      4.78058
H      -2.00771      0.86802      3.79276
101
1-Me graft wo HOSitBu3 - black path.
C      -1.92423     -1.95257      1.47783
W      -0.13720     -1.61389      2.59446
C       1.78924     -1.44721      1.68705
O      -0.31756     -1.08382      4.33628
Si     -0.44329     -1.02841      6.07138
C      -0.98171     -2.82132      6.62562
C      -1.52648     -2.79714      8.06580
O       0.09958     -3.30813      2.67160
C       1.35174     -0.51795      6.64832
C       2.41476     -1.33209      5.88670
C      -1.80031      0.34787      6.35404
C      -3.21085     -0.18781      6.04955
C       1.63833      0.96433      6.35090
C       1.52723     -0.75340      8.15947
C      -1.77937      0.85966      7.80534
C      -1.56371      1.53286      5.39708
C       0.19299     -3.81474      6.56543
C      -2.07099     -3.37793      5.68775
O      -0.34841      0.19966      1.78773
Si     -0.24448      1.25389      0.55929
O       1.20531      2.06380      0.61682
Si      2.34217      2.70775     -0.38516
O       2.06221      4.32686     -0.59300
Si      0.79349      5.39046     -0.61398
O      -0.40132      4.83006      0.38371
Si     -1.79358      3.94063      0.31842
O      -2.83227      4.54385      1.43289
Si     -4.49529      4.83082      1.45692
O      -1.47930      2.35853      0.65798
O      -0.34677      0.44857     -0.89152
Si     -0.93549      0.63371     -2.41805
O      -2.21579      1.68763     -2.44149
Si     -2.50160      3.30269     -2.64710
O      -1.36350      3.96305     -3.65313
Si      0.08171      4.75650     -3.57029
O       0.10522      5.81077     -4.83303
O      -2.48018      4.07448     -1.18575
O      -3.98398      3.48226     -3.31810
Si     -4.57486      4.27454     -4.68821
O      -1.43983     -0.83412     -2.94239
Si     -2.64712     -1.37301     -3.99178
O       0.25544      1.19749     -3.41966
Si      1.65054      2.08073     -3.35205
O       1.32413      3.66794     -3.69981
O       3.81152      2.51180      0.31399
Si      5.35549      2.14204     -0.25933
O       2.34057      1.94663     -1.85711
O       2.72334      1.49886     -4.44345
Si      3.08220      1.83060     -6.05883
O       0.23311      5.59797     -2.15365
O       1.29087      6.88364     -0.13290
H      -4.85198      5.10253      2.87806
H      -5.24060      3.63661      0.96201
H      -4.82292      6.01716      0.61412
H      -2.72838     -0.49091     -5.19312
H      -3.96082     -1.38764     -3.28580
H       3.85035      0.66102     -6.56994
H       1.82936      2.00902     -6.84937
H       1.54255      6.94573      0.79328
H       3.91488      3.06547     -6.14723
H       6.29259      2.40421      0.86936
H       5.70401      3.01053     -1.42216
H       5.42543      0.70725     -0.65930
H       0.69083      6.56382     -4.71019
H      -3.97826      3.68557     -5.92167
H      -4.26595      5.73199     -4.61833
H      -6.04981      4.06297     -4.68199
H      -2.26945     -2.75580     -4.39729
H      -2.40530     -2.89229      1.75791
H      -2.61211     -1.10895      1.57894
H      -1.61507     -2.01365      0.42453
H       2.47977     -2.19725      2.07969
H       1.63518     -1.64947      0.61668
H       2.19699     -0.43877      1.79098
H       2.53101     -0.43137      8.46936
H       0.80835     -0.18550      8.75944
H       1.43170     -1.80845      8.43234
H       3.41421     -1.02126      6.22152
H       2.33710     -2.40801      6.05135
H       2.36643     -1.15142      4.80863
H       2.68350      1.18756      6.60630
H       1.50453      1.20513      5.29143
H       1.01474      1.64378      6.93862
H      -1.79078     -3.81770      8.37553
H      -0.79438     -2.42163      8.78850
H      -2.43179     -2.18971      8.15969
H      -0.17306     -4.81706      6.82809
H       0.62275     -3.88231      5.56114
H       0.99182     -3.57287      7.27214
H      -2.36963     -4.37469      6.04139
H      -2.97255     -2.76349      5.65708
H      -1.69947     -3.49939      4.66647
H      -2.56218      1.61873      7.94019
H      -1.97100      0.06604      8.53509
H      -0.82762      1.33180      8.06595
H      -3.93629      0.63147      6.14871
H      -3.29438     -0.56927      5.02653
H      -3.52496     -0.97761      6.73765
H      -2.37910      2.25957      5.51808
H      -0.63069      2.06336      5.59454
H      -1.55327      1.21871      4.34973
101
Interconversion : O-Si ax.
C       0.76704     -0.23262      2.98471
W      -0.65664     -1.77046      2.47940
O      -2.11553     -1.75008      3.35602
O      -1.13598     -0.51617      1.10748
Si     -1.59459      0.45000     -0.12212
O      -1.27775      2.02439      0.27536
Si     -0.85531      3.44951     -0.44513
O       0.06683      4.30718      0.60234
Si      1.59021      5.02960      0.51688
C      -0.57144     -3.13261      0.80925
O       0.34558     -2.97335      3.46378
Si      1.06935     -4.06726      4.60430
C       2.99294     -3.86712      4.31992
C       3.30201     -3.78611      2.81215
O      -3.21582      0.24878     -0.38696
Si     -4.54444      1.11228     -0.86698
O      -5.87076      0.55034     -0.09221
Si     -6.13089     -0.57467      1.14445
O      -0.75329      0.03859     -1.48836
Si     -0.96036     -0.03374     -3.12480
O      -0.08723     -1.29026     -3.70912
Si     -0.45542     -2.64480     -4.64841
O       0.01875      3.16012     -1.82317
Si     -0.21200      2.96572     -3.44877
O       1.11091      3.54417     -4.22030
Si      2.14388      2.95705     -5.41956
O      -2.20981      4.32839     -0.79729
Si     -3.80291      4.11208     -1.19943
O      -4.69816      5.39429     -0.68882
O      -1.53899      3.82482     -3.92789
Si     -3.16018      3.61798     -4.19615
O      -3.66113      4.51604     -5.47937
O      -0.40359      1.36214     -3.81891
O      -3.98958      4.07469     -2.83868
O      -3.47005      2.04720     -4.59552
Si     -3.90425      0.62485     -3.86805
O      -4.81149     -0.26247     -4.90041
Si     -5.90070      0.10370     -6.13938
O      -4.34559      2.71304     -0.50003
C       0.45261     -3.45451      6.35600
C       0.52667     -1.91925      6.45569
C       0.38084     -5.82746      4.10128
C       0.62314     -6.85525      5.22289
C       1.30782     -4.06702      7.48082
C      -1.01834     -3.83635      6.60073
O      -4.76754      0.94382     -2.49637
O      -2.55669     -0.26209     -3.50133
C      -1.13231     -5.75955      3.81724
C       1.05569     -6.35369      2.82143
C       3.53135     -2.56880      4.94805
C       3.77127     -5.04765      4.92882
H      -6.76001      1.26076     -5.75525
H      -5.45304     -0.12840      2.39433
H      -5.62575     -1.91578      0.73228
H      -7.60633     -0.62407      1.34731
H      -1.03358     -2.22628     -5.95831
H      -1.41629     -3.52937     -3.92814
H       2.94213      1.81152     -4.89423
H       1.36322      2.52531     -6.61534
H      -4.78828      5.46990      0.26571
H       3.04727      4.08616     -5.77855
H       1.78386      5.74295      1.81062
H       1.64441      5.99913     -0.61552
H       2.64593      3.98938      0.34510
H      -3.72588      5.46013     -5.30722
H      -5.15066      0.41779     -7.38938
H      -6.73584     -1.11424     -6.33762
H       0.83402     -3.35969     -4.86438
H       0.33519     -2.88809      0.23793
H      -0.51430     -4.17781      1.12124
H      -1.43050     -2.99962      0.14620
H       0.25448     -7.83951      4.90216
H       1.68389     -6.97334      5.46647
H       0.09280     -6.60187      6.14524
H      -1.48114     -6.75019      3.49385
H      -1.72034     -5.47910      4.69231
H      -1.37236     -5.05245      3.01912
H       0.58454     -7.30243      2.52966
H       0.94586     -5.66426      1.97896
H       2.12172     -6.55567      2.95747
H       0.91861     -3.74037      8.45507
H       1.28888     -5.16167      7.47918
H       2.35393     -3.75017      7.43258
H      -1.34534     -3.40521      7.55729
H      -1.68227     -3.44330      5.82441
H      -1.16806     -4.91706      6.67244
H       0.20410     -1.60919      7.45940
H       1.53285     -1.52314      6.30398
H      -0.14465     -1.43706      5.73986
H       4.84926     -4.89482      4.78087
H       3.60593     -5.14791      6.00661
H       3.51661     -6.00281      4.46109
H       4.59970     -2.46916      4.71091
H       3.02986     -1.67959      4.55360
H       3.44420     -2.55622      6.03774
H       4.38146     -3.63616      2.67165
H       3.02782     -4.69069      2.26613
H       2.79002     -2.94146      2.34174
H       1.57986     -0.28491      2.24613
H       0.31188      0.75856      2.91129
H       1.19120     -0.36821      3.98231
101
Interconversion : O-Si ax. TS
W       0.75280     -1.59549      2.44058
O       1.27910     -0.04691      1.27359
Si      1.31734      0.76349     -0.12001
O      -0.15409      0.68138     -0.89686
O       2.49363      0.17144     -1.13990
O       1.66198      2.35791      0.19196
Si      2.46855      3.65530     -0.42068
O       3.70063      3.16229     -1.41684
Si      3.96047      2.82369     -3.01294
O       2.95883      3.74567     -3.94886
Si      1.49035      3.66109     -4.70915
O       0.33796      4.32204     -3.72255
Si      0.01679      4.50571     -2.11374
O       1.42040      4.63626     -1.24298
C       0.84922      0.14190      3.72898
C       0.92351     -2.46732      0.46988
O       1.83100     -2.73407      3.37284
Si      2.62911     -3.97383      4.33610
C       3.10819     -3.03890      5.97938
C       4.15209     -3.84453      6.77612
O      -0.89040     -1.92699      2.66261
Si     -1.13258      1.62687     -1.83569
O      -0.85930      3.22840     -1.53054
Si      2.80138     -0.04606     -2.74127
O       1.39820     -0.17329     -3.61432
Si      0.34170      0.79367     -4.44154
O       1.13805      2.09379     -5.08807
C       1.27974     -5.36526      4.56927
C      -0.09215     -4.75248      4.91294
C       4.15377     -4.50298      3.24027
C       5.26273     -3.43581      3.26504
C       1.08781     -6.18358      3.27994
C       1.69187     -6.33107      5.69627
O       3.10957      4.53090      0.80941
Si      4.67453      4.77843      1.38589
O      -0.86043      1.31644     -3.43800
O      -2.70211      1.29654     -1.50186
Si     -3.49695      0.23113     -0.46053
O      -0.30037     -0.10388     -5.65068
Si     -0.85249      0.22745     -7.21183
O       3.70686      1.21560     -3.31918
O       3.65768     -1.43445     -2.92291
Si      3.56210     -2.72134     -4.01096
O       5.51652      3.19705     -3.36587
Si      6.79372      2.37142     -4.09618
O      -0.85032      5.90034     -2.00418
O       1.52453      4.46998     -6.14102
C       4.74778     -5.83075      3.74650
C       3.73854     -4.67040      1.76632
C       1.87868     -2.82275      6.87937
C       3.68559     -1.64442      5.66983
H      -1.65585      1.48421     -7.22983
H      -3.17530      0.56092      0.95758
H      -3.10578     -1.17671     -0.76105
H      -4.95396      0.41880     -0.71072
H       3.59795     -2.22397     -5.41735
H       2.31252     -3.50231     -3.78142
H       7.19013      1.19541     -3.26799
H       6.41031      1.91851     -5.46529
H      -1.17080      6.10664     -1.12120
H       7.92298      3.34025     -4.17789
H       4.53634      5.56064      2.64708
H       5.47847      5.54975      0.39402
H       5.34184      3.47342      1.66991
H       1.52291      5.42832     -6.05929
H       0.30690      0.35078     -8.14186
H      -1.70266     -0.93013     -7.60962
H       4.75308     -3.57765     -3.74508
H       1.91742     -2.31833      0.03940
H       0.71829     -3.54163      0.58312
H       0.18132     -2.04298     -0.21168
H       0.94334     -7.13028      5.78546
H       2.65648     -6.81381      5.50792
H       1.74794     -5.83738      6.67118
H      -0.82687     -5.56288      5.01600
H      -0.09285     -4.19759      5.85244
H      -0.45828     -4.08503      4.12800
H       0.27813     -6.91022      3.43278
H       0.79974     -5.55684      2.42969
H       1.97880     -6.75227      3.00068
H       4.37698     -3.32138      7.71555
H       3.79970     -4.84633      7.04262
H       5.09803     -3.95297      6.23715
H       2.17367     -2.22790      7.75457
H       1.08089     -2.27347      6.36940
H       1.46085     -3.75985      7.25680
H       3.90890     -1.13202      6.61568
H       4.61344     -1.67968      5.09669
H       2.97344     -1.02190      5.12253
H       5.63020     -6.08968      3.14549
H       5.07477     -5.77695      4.79006
H       4.04533     -6.66469      3.65713
H       6.06462     -3.73532      2.57653
H       4.90255     -2.45663      2.93319
H       5.71813     -3.31813      4.25210
H       4.61955     -4.95872      1.17684
H       2.98218     -5.44221      1.61335
H       3.35777     -3.73673      1.34429
H       1.84246      0.59852      3.69863
H       0.12262      0.89181      3.40758
H       0.60377     -0.18343      4.75022
101
Interconversion : O ax.
C      -1.34218      0.14044      3.19487
W      -0.62792     -1.78969      2.61852
O      -1.71779     -2.47275      3.74873
O      -0.01739     -0.75392      1.03119
Si     -0.07160      0.29307     -0.20601
O       0.45652      1.78875      0.28638
Si      1.30797      3.08526     -0.26922
O       2.16225      3.71424      0.98108
Si      3.71954      4.34606      1.13634
C      -1.53769     -2.97193      1.09100
O       1.02782     -2.32026      3.18368
Si      2.44038     -2.89378      4.02377
C       3.86337     -2.60002      2.71959
C       3.38917     -3.00979      1.31100
O      -1.62962      0.43973     -0.77341
Si     -2.60677      1.57521     -1.47408
O      -4.15323      1.35067     -0.98100
Si     -5.20399      0.03776     -0.85399
O       0.91303     -0.24597     -1.42772
Si      1.03758     -0.27984     -3.07013
O       1.74525     -1.68263     -3.53467
Si      1.22134     -3.05023     -4.37369
O       2.36201      2.63139     -1.46505
Si      2.42343      2.49767     -3.11187
O       3.95902      2.79876     -3.59546
Si      5.10278      1.93748     -4.49057
O       0.26967      4.23955     -0.84180
Si     -1.22785      4.35473     -1.54034
O      -1.92978      5.79264     -1.15738
O       1.41748      3.61418     -3.79841
Si     -0.12767      3.74702     -4.37903
O      -0.17703      4.73498     -5.69267
O       1.99483      0.96894     -3.58521
O      -1.10158      4.35320     -3.18588
O      -0.66538      2.27670     -4.90213
Si     -1.50751      0.97117     -4.33032
O      -2.37754      0.30864     -5.54763
Si     -2.92315      0.85948     -7.04910
O      -2.16584      3.09745     -1.00854
C       2.54634     -1.76001      5.60948
C       2.25027     -0.29168      5.24990
C       2.07516     -4.77335      4.40027
C       3.07963     -5.33118      5.42585
C       3.94423     -1.84499      6.25026
C       1.50233     -2.17778      6.66024
O      -2.52848      1.44760     -3.12219
O      -0.46304     -0.17960     -3.76601
C       0.64743     -4.96095      4.94806
C       2.17059     -5.62355      3.12002
C       4.24844     -1.11212      2.63285
C       5.12395     -3.40391      3.08594
H      -3.56018      2.20117     -6.91269
H      -4.98052     -0.65227      0.45043
H      -4.98428     -0.92270     -1.97475
H      -6.58806      0.58528     -0.90714
H       0.85651     -2.69077     -5.77454
H       0.04841     -3.66591     -3.68640
H       5.47364      0.67992     -3.77909
H       4.56859      1.61532     -5.84560
H      -2.20174      5.87710     -0.23875
H       6.29195      2.82758     -4.60805
H       3.76878      5.01210      2.46860
H       3.99391      5.33910      0.05722
H       4.72654      3.24678      1.08034
H      -0.05863      5.66925     -5.49712
H      -1.78441      0.92986     -8.00930
H      -3.92514     -0.13915     -7.51729
H       2.36813     -4.00168     -4.37300
H      -0.85999     -3.10036      0.24334
H      -1.87454     -3.93565      1.48002
H      -2.41634     -2.40926      0.74569
H       2.88565     -6.40083      5.58563
H       4.11871     -5.23866      5.09295
H       2.99407     -4.84301      6.40152
H       0.45786     -6.03442      5.08716
H       0.49133     -4.47968      5.91453
H      -0.11563     -4.58002      4.26399
H       1.89193     -6.66015      3.35479
H       1.48593     -5.27436      2.34009
H       3.17985     -5.65098      2.70084
H       3.97061     -1.23110      7.16114
H       4.21075     -2.86585      6.54310
H       4.73127     -1.47044      5.58885
H       1.52165     -1.46160      7.49351
H       0.48471     -2.17964      6.25593
H       1.70330     -3.16516      7.08528
H       2.28608      0.31625      6.16436
H       2.96932      0.13447      4.54858
H       1.25127     -0.16995      4.82034
H       5.91771     -3.19622      2.35519
H       5.51893     -3.14030      4.07314
H       4.95047     -4.48396      3.07165
H       4.99213     -0.97983      1.83495
H       3.39162     -0.47866      2.38290
H       4.70009     -0.73604      3.55524
H       4.19836     -2.82049      0.59225
H       3.13008     -4.06743      1.23262
H       2.52403     -2.42245      0.99097
H      -0.63356      0.92995      2.93333
H      -2.26360      0.29869      2.61488
H      -1.59945      0.17135      4.25637
101
Interconversion : O-Si trans Silica surface
O      -0.25095     -2.16525      2.16871
W       1.39531     -1.79981      1.94004
C       2.14280     -0.06456      2.97674
O       1.21115     -0.54871      0.48859
Si      0.38629      0.45563     -0.50079
O      -1.23752      0.27229     -0.25387
Si     -2.63874      1.14856     -0.22653
O      -3.63333      0.59857      0.94702
Si     -4.21232     -0.91092      1.44141
C       2.44368     -2.93461      0.43793
O       2.17827     -2.85309      3.24682
Si      2.57762     -3.89712      4.57613
C       2.51197     -5.70208      3.82459
C       3.73620     -5.99272      2.93811
O       0.75406      0.08305     -2.07221
Si      0.02470      0.07728     -3.55431
O       0.63987     -1.14876     -4.44898
Si      0.01439     -2.59526     -5.05593
O       0.83451      2.01528     -0.17117
Si      1.01786      3.46826     -0.93650
O       2.22976      4.29873     -0.21101
Si      3.77392      4.78514     -0.68914
O       0.34352      1.49915     -4.33783
Si      0.66093      3.08912     -3.99971
O      -0.74100      3.96273     -3.99591
Si     -2.36503      3.76270     -3.73882
O      -3.24015      4.70130     -4.76716
O      -1.60967     -0.13426     -3.39398
Si     -2.99726      0.75962     -3.28643
O      -2.80559      2.20665     -4.06855
O       1.66581      3.69108     -5.14370
Si      2.32032      3.08530     -6.57790
O       1.40619      3.23002     -2.53013
C       4.37337     -3.33641      5.10850
C       5.05679     -4.40087      5.98602
C       1.20166     -3.56079      5.92365
C      -0.13887     -4.21111      5.53380
C       5.23988     -3.08463      3.85866
C       4.34711     -2.01543      5.89794
C       0.92492     -2.05200      6.06188
C       1.63026     -4.11338      7.29531
C       2.47516     -6.75941      4.94392
C       1.26361     -5.88230      2.93948
O      -0.36857      4.35667     -0.80462
Si     -2.00879      4.15528     -0.68076
O      -2.71220      4.17188     -2.17314
O      -3.38368      1.02288     -1.70174
O      -2.31498      2.73395      0.10882
O      -4.19716     -0.09017     -4.00530
Si     -5.53067      0.31846     -4.95890
O      -2.67696      5.42135      0.12972
H      -3.74597     -1.15563      2.83432
H      -3.72857     -1.98476      0.52768
H      -5.70255     -0.84886      1.40988
H      -1.04176     -2.31453     -6.07109
H      -0.55061     -3.42287     -3.95057
H       3.20069      1.91609     -6.29032
H       1.23286      2.68342     -7.51680
H      -2.44582      5.47171      1.06191
H       3.12070      4.19482     -7.16816
H       4.40851      5.39328      0.51419
H       3.68303      5.79430     -1.78371
H       4.57191      3.61046     -1.14772
H      -3.20097      5.64432     -4.58196
H      -5.08137      0.66681     -6.33748
H      -6.27047      1.46592     -4.35814
H      -6.40111     -0.89044     -4.99562
H       1.15860     -3.30606     -5.69283
H       2.62101     -3.97238      0.72870
H       1.91254     -2.90603     -0.51702
H       3.41537     -2.44078      0.29219
H       2.47926     -7.76389      4.49838
H       3.34111     -6.70065      5.61136
H       1.57232     -6.68648      5.55691
H       1.27371     -6.89252      2.50708
H       0.32778     -5.77546      3.48984
H       1.23991     -5.17262      2.10851
H       3.62031     -6.98312      2.47648
H       3.84561     -5.26715      2.12638
H       4.67168     -6.01190      3.50364
H       0.82494     -3.94762      8.02425
H       1.82749     -5.18982      7.27403
H       2.52271     -3.61652      7.68714
H      -0.90145     -3.92784      6.27288
H      -0.49359     -3.87102      4.55569
H      -0.09547     -5.30371      5.52809
H       0.16487     -1.89813      6.84047
H       1.80448     -1.47407      6.35249
H       0.52536     -1.62918      5.13612
H       6.04823     -4.04228      6.29566
H       4.49309     -4.61663      6.89961
H       5.21035     -5.34556      5.45645
H       5.37862     -1.70741      6.11886
H       3.88343     -1.20284      5.33001
H       3.82893     -2.10295      6.85694
H       6.22839     -2.71950      4.17032
H       5.40256     -3.98178      3.25835
H       4.79844     -2.32265      3.20928
H       3.18075      0.07507      2.64052
H       1.58489      0.83702      2.71260
H       2.14334     -0.19347      4.06160
101
Interconversion : O-Si trans Silica surface TS
O      -1.86423     -0.30323      3.42224
W      -0.22315     -0.11712      3.06607
C       0.10612      1.24535      4.73128
O       0.11565      1.07796      1.68591
Si     -0.40788      2.02320      0.41159
O      -1.98957      1.66304      0.14011
Si     -3.37352      2.42293     -0.38507
O      -4.67035      1.80405      0.38448
Si     -5.36996      0.27440      0.57740
C      -0.18750     -1.94331      1.86981
O       1.14920     -1.08728      4.03027
Si      2.28142     -2.11282      4.79580
C       1.48076     -3.91100      4.87979
C       1.56656     -4.65171      3.53219
O       0.52855      1.63204     -0.88303
Si      0.39104      1.56294     -2.53725
O       1.39338      0.40740     -3.10917
Si      1.24247     -1.21333     -3.56762
O      -0.21094      3.59327      0.85359
Si      0.11847      5.06526      0.15574
O       0.91726      5.99358      1.23689
Si      2.52903      6.45033      1.46740
O       0.84980      3.00788     -3.19080
Si      0.90523      4.62283     -2.82099
O      -0.47125      5.37037     -3.34460
Si     -2.05917      5.03055     -3.66927
O      -2.58712      5.87315     -4.97737
O      -1.17392      1.20633     -2.93780
Si     -2.57541      1.97974     -3.36204
O      -2.22308      3.43621     -4.06290
O       2.20502      5.30237     -3.54259
Si      3.29220      4.82572     -4.74604
O       1.05742      4.82786     -1.18633
C       3.88948     -2.04949      3.66686
C       4.86583     -3.19313      3.99599
C       2.62808     -1.41253      6.60539
C       1.40407     -1.63699      7.51393
C       3.51311     -2.14257      2.17783
C       4.64246     -0.71903      3.84248
C       2.90440      0.10239      6.61744
C       3.84787     -2.09437      7.25579
C       2.16680     -4.81445      5.92199
C      -0.01234     -3.80134      5.24706
O      -1.29357      5.82231     -0.23600
Si     -2.84772      5.47556     -0.69915
O      -2.96939      5.42052     -2.34314
O      -3.51302      2.20636     -2.01914
O      -3.28568      4.02976     -0.02079
O      -3.38251      1.03660     -4.42486
Si     -4.08585      1.28289     -5.94336
O      -3.86676      6.67343     -0.22334
H      -5.63293      0.08142      2.02918
H      -4.45155     -0.78212      0.06294
H      -6.64939      0.25321     -0.18775
H       0.48539     -1.30547     -4.84889
H       0.54189     -1.98835     -2.50319
H       4.17142      3.73577     -4.23362
H       2.55357      4.35952     -5.95521
H      -3.98743      6.75407      0.72750
H       4.10390      6.03136     -5.07146
H       2.58932      7.09662      2.80754
H       2.93676      7.41739      0.40835
H       3.41501      5.25058      1.43128
H      -2.72653      6.81262     -4.82528
H      -3.02868      1.58294     -6.95136
H      -5.06774      2.40320     -5.88160
H      -4.77659      0.00879     -6.28713
H       2.62944     -1.72331     -3.75062
H      -0.58009     -2.81348      2.39840
H      -0.86887     -1.73103      1.03081
H       0.80745     -2.17483      1.48391
H       1.71876     -5.81770      5.88352
H       3.23862     -4.93556      5.73348
H       2.04302     -4.45209      6.94576
H      -0.46213     -4.80458      5.25319
H      -0.17573     -3.36902      6.23664
H      -0.57094     -3.19614      4.52889
H       1.02937     -5.60798      3.61136
H       1.11182     -4.09390      2.71200
H       2.59546     -4.89140      3.24953
H       3.95331     -1.73743      8.29034
H       3.76912     -3.18348      7.29852
H       4.78041     -1.84449      6.74021
H       1.57171     -1.14484      8.48255
H       0.48982     -1.21098      7.08733
H       1.21748     -2.69348      7.72394
H       3.10060      0.41919      7.65200
H       3.77541      0.38844      6.02556
H       2.05102      0.67703      6.26044
H       5.76882     -3.09798      3.37599
H       5.19091     -3.18239      5.04039
H       4.44032     -4.17915      3.79017
H       5.45402     -0.65744      3.10312
H       3.99333      0.14934      3.68582
H       5.10486     -0.62648      4.82889
H       4.42697     -2.10474      1.56755
H       2.99231     -3.06866      1.92430
H       2.88304     -1.30255      1.87032
H       1.12748      1.63787      4.70316
H      -0.60528      2.07179      4.58184
H      -0.08073      0.80401      5.71234
101
Interconversion : O-Si cis Silica surface
O      -2.43737     -2.42948      1.88356
W      -0.80354     -2.55683      2.41050
C      -1.49952     -2.07943      4.36125
O       0.01249     -1.25573      1.32222
Si     -0.26237     -0.10636      0.16364
O      -1.84355     -0.11091     -0.28931
Si     -3.04101      0.93493     -0.75687
O      -4.47999      0.46692     -0.14954
Si     -5.41245     -0.94650     -0.16176
C      -0.85590     -4.58888      1.79017
O       0.85138     -3.03626      3.29535
Si      2.38184     -3.38284      3.97380
C       2.22487     -5.13524      4.83864
C       2.20162     -6.28018      3.81003
O       0.70212     -0.47379     -1.12621
Si      0.67218     -0.30689     -2.77409
O       1.49325     -1.54678     -3.45706
Si      1.05325     -3.04681     -4.09820
O       0.16244      1.35007      0.81245
Si      0.79295      2.80649      0.34274
O       1.65822      3.41977      1.58937
Si      3.23630      3.99851      1.75835
O       1.42498      1.09934     -3.20323
Si      1.72848      2.61813     -2.61545
O       0.54694      3.66042     -3.11173
Si     -1.04563      3.65972     -3.56662
O      -1.31236      4.74717     -4.77051
O      -0.89367     -0.31596     -3.30963
Si     -2.10208      0.74141     -3.71001
O      -1.45529      2.18780     -4.19088
O       3.17944      3.13261     -3.17001
Si      4.21204      2.64343     -4.41485
O       1.79178      2.59880     -0.96290
C       3.61903     -3.37900      2.45291
C       4.96313     -4.04098      2.80397
C       2.74945     -1.94012      5.25240
C       1.95760     -2.11129      6.56123
C       2.99604     -4.12717      1.25979
C       3.89671     -1.94604      1.96373
C       2.32595     -0.58463      4.65364
C       4.24365     -1.87026      5.61805
C       3.38761     -5.40266      5.81047
C       0.89651     -5.21421      5.61443
O      -0.42909      3.85507     -0.02522
Si     -1.97942      3.85692     -0.61255
O      -1.97591      4.04154     -2.25214
O      -3.10038      0.96949     -2.41254
O      -2.71754      2.44454     -0.16866
O      -2.95690      0.09038     -4.94326
Si     -3.62418      0.69050     -6.37543
O      -2.81075      5.14986     -0.02813
H      -5.72674     -1.30147      1.24850
H      -4.68115     -2.05178     -0.84283
H      -6.67221     -0.64180     -0.90154
H       0.48671     -2.86565     -5.46560
H       0.05161     -3.71523     -3.21705
H       4.85411      1.34398     -4.06374
H       3.45698      2.50887     -5.69444
H      -3.04192      5.09467      0.90383
H       5.24618      3.70863     -4.53876
H       3.34588      4.49826      3.15751
H       3.48676      5.10981      0.79537
H       4.21596      2.89741      1.52920
H      -1.30570      5.66731     -4.49052
H      -2.54109      0.97210     -7.36108
H      -4.40539      1.93195     -6.10593
H      -4.52164     -0.37986     -6.89378
H       2.30159     -3.85697     -4.16416
H      -1.28635     -5.13814      2.64136
H      -1.51323     -4.72638      0.92928
H       0.14405     -4.97899      1.59464
H       3.27469     -6.39995      6.25881
H       4.36195     -5.38278      5.31135
H       3.42059     -4.68410      6.63421
H       0.78802     -6.21490      6.05623
H       0.83321     -4.49138      6.43036
H       0.03837     -5.05060      4.95536
H       2.04015     -7.23450      4.33163
H       1.38951     -6.16894      3.08502
H       3.14089     -6.37419      3.25796
H       4.40618     -1.07100      6.35515
H       4.61023     -2.79959      6.06605
H       4.87739     -1.64134      4.75645
H       2.12140     -1.23286      7.20140
H       0.87948     -2.18977      6.39144
H       2.27172     -2.98615      7.13707
H       2.49940      0.21039      5.39279
H       2.88493     -0.31859      3.75481
H       1.26341     -0.56586      4.39572
H       5.63982     -3.98686      1.93932
H       5.47042     -3.54903      3.63997
H       4.85373     -5.09977      3.05713
H       4.50496     -1.98543      1.04888
H       2.97337     -1.41293      1.71731
H       4.45515     -1.35026      2.69106
H       3.69781     -4.10964      0.41397
H       2.77533     -5.17544      1.47348
H       2.07420     -3.64323      0.92551
H      -0.70776     -1.68126      4.99707
H      -2.35966     -1.40782      4.32707
H      -1.83145     -3.04170      4.78084


