104
5 xyz
 Si        1.047945229144     -0.337059245919     -0.586061205417
 Si       -1.047945229144      0.337059245919      0.586061205417
 Si        2.951208171849     -1.406751978981      1.522808430438
 Si       -2.951208171849      1.406751978981     -1.522808430438
 Br        1.204182805806      1.233804293802     -2.217870135988
 Br       -1.204182805806     -1.233804293802      2.217870135988
 N         2.559441160611     -0.219082561841      0.251901688769
 N        -2.559441160611      0.219082561841     -0.251901688769
 C         3.499928927735      0.844558600902      0.014176449607
 C         3.342596706019      2.074508356873      0.672481946231
 C         4.228716637215      3.106450974557      0.383003987759
 C         5.253318106702      2.940544141597     -0.527442629476
 C         5.409895311409      1.719256415663     -1.155712148150
 C         4.552321895218      0.655693664017     -0.901470363828
 C         2.236729716651      2.333689008962      1.669137231233
 C         1.241707454967      3.360655720138      1.139360593713
 C         2.790460868633      2.782824195507      3.018713204082
 C         4.784528162049     -0.647656673991     -1.634559120184
 C         4.349695950774     -0.569785449102     -3.096233749689
 C         6.240358865229     -1.101864808837     -1.559467635932
 C         2.403159936584     -0.853054769289      3.215999896185
 C         4.795922414428     -1.666941637291      1.609292051738
 C        -3.499928927735     -0.844558600902     -0.014176449607
 C        -4.552321895218     -0.655693664017      0.901470363828
 C        -5.409895311409     -1.719256415663      1.155712148150
 C        -5.253318106702     -2.940544141597      0.527442629476
 C        -4.228716637215     -3.106450974557     -0.383003987759
 C        -3.342596706019     -2.074508356873     -0.672481946231
 C        -4.784528162049      0.647656673991      1.634559120184
 C        -4.349695950774      0.569785449102      3.096233749689
 C        -6.240358865229      1.101864808837      1.559467635932
 C        -1.241707454967     -3.360655720138     -1.139360593713
 C        -2.790460868633     -2.782824195507     -3.018713204082
 C        -2.403159936584      0.853054769289     -3.215999896185
 C        -4.795922414428      1.666941637291     -1.609292051738
 C        -2.236729716651     -2.333689008962     -1.669137231233
 H         4.104556947131      4.061453521182      0.881215491957
 H         5.930908771979      3.758144380819     -0.745134198917
 H         6.216673778197      1.586925549114     -1.867380228130
 H         1.695533963943      1.398759121100      1.823367987477
 H         0.801907738698      3.047483453991      0.191880402380
 H         0.428515234870      3.507641701029      1.853239288848
 H         1.726711623854      4.327494875915      0.979207359029
 H         3.559838581650      2.102922887538      3.389987123403
 H         1.989282266172      2.832687071759      3.760285019758
 H         3.238867757999      3.777224153965      2.949903777428
 H         4.169914890715     -1.406312609877     -1.149145289810
 H         4.539163897259     -1.522504734537     -3.598584559490
 H         4.913583503081      0.205211719636     -3.622527940786
 H         3.291432295923     -0.331480394549     -3.193515921949
 H         6.886476097883     -0.464424602442     -2.167812179154
 H         6.336704286284     -2.119807504994     -1.946091524651
 H         6.622529409322     -1.084493494844     -0.538303551453
 H         2.600287035462     -1.651633613288      3.937269570841
 H         1.343254677723     -0.603350626842      3.264419707102
 H         2.979595496758      0.018022835585      3.531664440877
 H         5.007419916911     -2.233511915459      2.520686383664
 H         5.179982267771     -2.241031933896      0.766714665094
 H         5.337728544070     -0.720308718587      1.664359848695
 H        -6.216673778197     -1.586925549114      1.867380228130
 H        -5.930908771979     -3.758144380819      0.745134198917
 H        -4.104556947131     -4.061453521182     -0.881215491957
 H        -4.169914890715      1.406312609877      1.149145289810
 H        -4.913583503081     -0.205211719636      3.622527940786
 H        -4.539163897259      1.522504734537      3.598584559490
 H        -3.291432295923      0.331480394549      3.193515921949
 H        -6.886476097883      0.464424602442      2.167812179154
 H        -6.336704286284      2.119807504994      1.946091524651
 H        -6.622529409322      1.084493494844      0.538303551453
 H        -1.726711623854     -4.327494875915     -0.979207359029
 H        -0.428515234870     -3.507641701029     -1.853239288848
 H        -0.801907738698     -3.047483453991     -0.191880402380
 H        -1.989282266172     -2.832687071759     -3.760285019758
 H        -3.559838581650     -2.102922887538     -3.389987123403
 H        -3.238867757999     -3.777224153965     -2.949903777428
 H        -2.979595496758     -0.018022835585     -3.531664440877
 H        -1.343254677723      0.603350626842     -3.264419707102
 H        -2.600287035462      1.651633613288     -3.937269570841
 H        -5.179982267771      2.241031933896     -0.766714665094
 H        -5.007419916911      2.233511915459     -2.520686383664
 H        -5.337728544070      0.720308718587     -1.664359848695
 H        -1.695533963943     -1.398759121100     -1.823367987477
 C         2.124761179636     -3.021618604041      1.051140213408
 C         1.322822813044     -3.719792574386      1.955041562395
 C         2.400401896942     -3.630788254720     -0.177695745630
 C         0.811789360655     -4.972217393956      1.646169836557
 H         1.085027778994     -3.278106602671      2.915733762662
 C         1.897508025031     -4.881999393747     -0.491197791170
 H         3.020071870317     -3.120024024523     -0.908378569504
 C         1.100107761286     -5.556250939744      0.423249763199
 H         0.182769131255     -5.489920487809      2.361356610342
 H         2.123531395133     -5.331884759295     -1.451410539309
 H         0.700698857658     -6.534072507217      0.179099576711
 C        -2.124761179636      3.021618604041     -1.051140213408
 C        -1.322822813044      3.719792574386     -1.955041562395
 C        -2.400401896942      3.630788254720      0.177695745630
 C        -0.811789360655      4.972217393956     -1.646169836557
 H        -1.085027778994      3.278106602671     -2.915733762662
 C        -1.897508025031      4.881999393747      0.491197791170
 H        -3.020071870317      3.120024024523      0.908378569504
 C        -1.100107761286      5.556250939744     -0.423249763199
 H        -0.182769131255      5.489920487809     -2.361356610342
 H        -2.123531395133      5.331884759295      1.451410539309
 H        -0.700698857658      6.534072507217     -0.179099576711

102
6_short xyz
 C        -3.744985515866      0.099640291988      1.757415311578
 C        -3.574529442504      0.686086354871      0.494920548406
 C        -4.394789228359      1.749524817415      0.081988745608
 C        -5.373727658828      2.213978168105      0.951742395878
 C        -5.550049840702      1.645329720880      2.200824647485
 C        -4.738807351815      0.597809922368      2.593414226179
 N        -2.553179499318      0.201238320459     -0.383934501129
 C        -1.846834582027     -2.612624179935     -1.205381364762
 C        -4.190352968435      2.419219492696     -1.256755246807
 C        -3.312383260417      3.659295654745     -1.099925372961
 C        -2.882114236100     -1.044776099706      2.236676264100
 C        -3.715408620308     -2.279763955315      2.565488314534
 Si       -0.973357451906      0.900168524732     -0.350468206132
 Si        0.565278806037     -0.235631508891      0.733958518925
 N         2.264489198847      0.017806108597      0.634905877286
 C         3.017244888403      2.894660522192      0.876800734321
 C         2.945317605614     -0.829234085768     -0.305572374023
 C         3.097259254179     -0.433749895766     -1.641901620844
 C         3.716649105509     -1.313021643452     -2.524597422494
 C         4.180353957499     -2.545923733989     -2.105734641908
 C         4.034740804354     -2.918119464665     -0.780431775580
 C         3.421095804945     -2.076030153910      0.138485446862
 C         2.628753962128      0.911781710544     -2.142035113633
 C         1.636029126052      0.773105352772     -3.290407371569
 C         3.232706514100     -2.522693589398      1.571503795129
 C         1.962624421838     -3.355849872456      1.716769091396
 C        -4.703815729469     -1.502094902784     -1.420797534701
 C        -2.476919357316     -0.485288076165     -3.267523013685
 C         2.343509519069      1.197382874458      3.315413293560
 C         4.935358731482      0.671505202451      1.709326171135
 C         3.813110694418      1.782315779586     -2.552029833872
 C         4.433648772514     -3.276071372790      2.128932742518
 C        -5.493553998199      2.762557816307     -1.966294324825
 C        -2.042923717706     -0.631523896563      3.442851931051
 H        -4.957485553314     -2.305430357996     -2.116950413882
 H        -4.989365529309     -1.814257667402     -0.414554971015
 H        -5.308679651237     -0.627516927376     -1.671505024693
 H        -2.553798279084     -1.306181190833     -3.985389273330
 H        -3.161978026727      0.306303892780     -3.580453152843
 H        -1.460506796582     -0.087790585539     -3.323242652078
 H         5.511469260332      1.402960673552      2.281996949641
 H         5.046935721131     -0.297353302420      2.199090549272
 H         5.374728208045      0.592903110080      0.712316007499
 H         2.851575567154      1.917175238833      3.962711847342
 H         1.292795985926      1.490640032149      3.249001271949
 H         2.389993605594      0.213094644192      3.788340165793
 H         3.838942581021     -1.019764365305     -3.561486171110
 H         4.659910177162     -3.216292061341     -2.809910780891
 H         4.402971246014     -3.884021306176     -0.455358800820
 H        -6.009868136752      3.036835443907      0.647008167659
 H        -6.319414043132      2.019633140595      2.866427253420
 H        -4.876486790605      0.152840592080      3.572971784598
 H         2.114398883222      1.413610813286     -1.320925680382
 H         4.333245758529      1.356287590905     -3.414582875491
 H         3.474074872704      2.786036128860     -2.819227839730
 H         4.534348906927      1.880167814174     -1.739366133038
 H         1.264691732211      1.755855435716     -3.591355036380
 H         2.094717869094      0.306254280484     -4.166074964962
 H         0.780994803684      0.167566151495     -2.985268956169
 H         3.099450966492     -1.624246083599      2.177685440600
 H         4.299180445605     -3.455434869274      3.198344015864
 H         4.559395499525     -4.251423004982      1.652697541903
 H         5.360177777530     -2.714650419800      1.989463665501
 H         1.788838637080     -3.621022839588      2.763013890718
 H         1.079044087176     -2.822596079561      1.349758797901
 H         2.037126214652     -4.277550814725      1.135000759313
 H        -3.647014228965      1.716361348415     -1.890779940175
 H        -6.049783661055      3.544846426690     -1.444169148873
 H        -5.286282919532      3.131907177152     -2.973704738218
 H        -6.144537873980      1.889358600521     -2.050572916083
 H        -3.116919312875      4.124854604526     -2.069722009627
 H        -3.800721854133      4.396386123044     -0.456478710157
 H        -2.350533140490      3.409277561451     -0.641527662129
 H        -2.195840884430     -1.308400645738      1.427719104221
 H        -1.379568373068     -1.447061001501      3.743697725898
 H        -1.426804282181      0.238293698760      3.209052498862
 H        -2.679694571963     -0.383283018328      4.296614340103
 H        -3.065039737774     -3.125765801670      2.801246329822
 H        -4.361393996278     -2.102729773631      3.429444298514
 H        -4.356911927900     -2.567206469092      1.730182257254
 C        -2.345379148673     -3.692474433743     -0.475932702295
 C        -1.574224899780     -4.822577279460     -0.241639932015
 C        -0.282832154859     -4.894538953563     -0.741442865104
 C         0.235520107007     -3.834396564089     -1.471149796657
 C        -0.540532525077     -2.708659576117     -1.697120519901
 H        -3.356599841660     -3.659727877129     -0.085590790070
 H        -1.984816544529     -5.649532030347      0.327093351633
 H         0.320773665206     -5.777261284021     -0.560737246063
 H         1.249931732929     -3.872979257782     -1.852216582753
 H        -0.114488781848     -1.889011444530     -2.263399825244
 C         1.762416639643      3.481829000536      0.687653933193
 C         1.636790334613      4.734875687035      0.109127469772
 C         2.769583349731      5.435391772840     -0.281623484321
 C         4.024241812045      4.876923528511     -0.090632677945
 C         4.142652722819      3.618139748114      0.480952416749
 H         0.864560885842      2.945984098961      0.982618311795
 H         0.652320632720      5.165870512661     -0.036009471312
 H         2.674165135879      6.416798862066     -0.732624843075
 H         4.912713224361      5.420534486929     -0.392055819898
 H         5.132596003534      3.193435812054      0.612224279453
 Si       -2.888925935749     -1.093535795335     -1.547949069196
 Si        3.144621253497      1.185531282871      1.631213845941

102
6_long xyz
 C        -2.273420754403      1.897868402410     -0.573344190289
 C        -1.569881945792      2.161510056304      0.612373416956
 C        -2.259951553458      2.356055536477      1.821693731075
 C        -3.645799789506      2.258739972475      1.823556349530
 C        -4.348666090393      1.983345659252      0.665063692068
 C        -3.659908354389      1.805986380452     -0.519550545530
 N        -0.142747800043      2.212033933047      0.616905266592
 C         1.842608464820      3.518939395487     -1.172540543435
 C        -1.536737249060      2.617141596062      3.123587992091
 C        -1.625766221773      1.406251390813      4.047650810285
 C        -1.573102544478      1.660952407062     -1.890979893273
 C        -2.087722014288      2.576683626090     -2.996825803649
 Si        0.892954711073      0.875722722007      1.031607940996
 Si       -0.892954711073     -0.875722722007      1.031607940996
 N         0.142747800043     -2.212033933047      0.616905266592
 C        -1.842608464820     -3.518939395487     -1.172540543435
 C         1.569881945792     -2.161510056304      0.612373416956
 C         2.259951553458     -2.356055536477      1.821693731075
 C         3.645799789506     -2.258739972475      1.823556349530
 C         4.348666090393     -1.983345659252      0.665063692068
 C         3.659908354389     -1.805986380452     -0.519550545530
 C         2.273420754403     -1.897868402410     -0.573344190289
 C         1.536737249060     -2.617141596062      3.123587992091
 C         1.625766221773     -1.406251390813      4.047650810285
 C         1.573102544478     -1.660952407062     -1.890979893273
 C         1.707794590544     -0.202063642698     -2.311315331765
 C        -0.609925641946      5.034810553361     -0.118442885723
 C         1.669074390778      4.288653651898      1.776402181876
 C         0.609925641946     -5.034810553361     -0.118442885723
 C        -1.669074390778     -4.288653651898      1.776402181876
 C         2.036414335702     -3.877173855983      3.821348671301
 C         2.087722014288     -2.576683626090     -2.996825803649
 C        -2.036414335702      3.877173855983      3.821348671301
 C        -1.707794590544      0.202063642698     -2.311315331765
 H        -0.129899739966      5.990095306955     -0.345741524912
 H        -1.230623361934      4.751474071272     -0.969746091427
 H        -1.278718732811      5.181299048604      0.732840859157
 H         2.263313334209      5.174465537654      1.536113668523
 H         1.007569191614      4.539311733068      2.609336591239
 H         2.347105608195      3.499190628743      2.108000985787
 H        -2.263313334209     -5.174465537654      1.536113668523
 H        -1.007569191614     -4.539311733068      2.609336591239
 H        -2.347105608195     -3.499190628743      2.108000985787
 H         0.129899739966     -5.990095306955     -0.345741524912
 H         1.230623361934     -4.751474071272     -0.969746091427
 H         1.278718732811     -5.181299048604      0.732840859157
 H         4.184739158277     -2.392515221127      2.755139214716
 H         5.429393275505     -1.904481373552      0.686810682644
 H         4.209168270723     -1.583685844184     -1.427831013627
 H        -4.184739158277      2.392515221127      2.755139214716
 H        -5.429393275505      1.904481373552      0.686810682644
 H        -4.209168270723      1.583685844184     -1.427831013627
 H         0.482012143424     -2.769566330207      2.890648917132
 H         3.081965411636     -3.782898810185      4.124872407899
 H         1.448464987546     -4.072438853660      4.721910338058
 H         1.958545082632     -4.749454213466      3.168286857314
 H         1.052198664607     -1.572763194889      4.963230373557
 H         2.662450372183     -1.199047498973      4.325563645258
 H         1.239403481038     -0.506529620579      3.560024252952
 H         0.512032552142     -1.875007023676     -1.750093002991
 H         1.492718106195     -2.443368404099     -3.903900155834
 H         3.127776737405     -2.354902536304     -3.248512849245
 H         2.037388020559     -3.628696762036     -2.708324301784
 H         1.184762552749     -0.012276785831     -3.250987156707
 H         1.297398874958      0.477178105555     -1.557418847468
 H         2.755249663234      0.076654512882     -2.442491691837
 H        -0.482012143424      2.769566330207      2.890648917132
 H        -3.081965411636      3.782898810185      4.124872407899
 H        -1.448464987546      4.072438853660      4.721910338058
 H        -1.958545082632      4.749454213466      3.168286857314
 H        -1.052198664607      1.572763194889      4.963230373557
 H        -2.662450372183      1.199047498973      4.325563645258
 H        -1.239403481038      0.506529620579      3.560024252952
 H        -0.512032552142      1.875007023676     -1.750093002991
 H        -1.184762552749      0.012276785831     -3.250987156707
 H        -1.297398874958     -0.477178105555     -1.557418847468
 H        -2.755249663234     -0.076654512882     -2.442491691837
 H        -1.492718106195      2.443368404099     -3.903900155834
 H        -3.127776737405      2.354902536304     -3.248512849245
 H        -2.037388020559      3.628696762036     -2.708324301784
 C         1.432450727687      3.798310285809     -2.477420634231
 C         2.273420754403      3.581872334813     -3.559463471595
 C         3.552671091082      3.087786191974     -3.353182372140
 C         3.984384444681      2.812340607925     -2.063602585406
 C         3.136044577430      3.023800561521     -0.987722681791
 H         0.437553082223      4.191199714310     -2.658819913358
 H         1.930861240729      3.802496321340     -4.564393106694
 H         4.213018266063      2.918552177480     -4.196386809776
 H         4.983332539254      2.425330572775     -1.895630820579
 H         3.480889941820      2.781147796373      0.011559190979
 C        -1.432450727687     -3.798310285809     -2.477420634231
 C        -2.273420754403     -3.581872334813     -3.559463471595
 C        -3.552671091082     -3.087786191974     -3.353182372140
 C        -3.984384444681     -2.812340607925     -2.063602585406
 C        -3.136044577430     -3.023800561521     -0.987722681791
 H        -0.437553082223     -4.191199714310     -2.658819913358
 H        -1.930861240729     -3.802496321340     -4.564393106694
 H        -4.213018266063     -2.918552177480     -4.196386809776
 H        -4.983332539254     -2.425330572775     -1.895630820579
 H        -3.480889941820     -2.781147796373      0.011559190979
 Si        0.683961049648      3.752877893750      0.282955415914
 Si       -0.683961049648     -3.752877893750      0.282955415914

52
7 xyz
 Si       -0.042183354231     -0.805042828638      1.691134049165
 N         0.127175225233     -0.429579990579      0.022246802001
 Si       -1.103938182379     -1.159312899644     -1.059827442111
 C        -2.744479300233     -1.174889050148     -0.166470992475
 C        -0.627153691884     -2.913811747549     -1.477888699026
 C        -1.247936037590     -0.155745701892     -2.631843332135
 C        -2.474799524339      0.400614914955     -2.998520638545
 C        -0.167316370969      0.019217354736     -3.501135938857
 C        -0.305398454924      0.728646404335     -4.683027858700
 C        -1.534788630605      1.272395154282     -5.028461798809
 C        -2.621588058365      1.105344992171     -4.184709131712
 C         1.161753209392      0.364494535943     -0.573753014555
 C         2.394997388073     -0.216603301577     -0.906034225768
 C         3.375910808530      0.592884381144     -1.470153004485
 C         3.154839329095      1.935862134593     -1.703633732967
 C         1.929887180425      2.490398739642     -1.380632173814
 C         0.915259371571      1.725133438777     -0.821075456290
 C        -0.406288355514      2.376604569849     -0.482775329293
 C        -0.901282086654      3.304395449563     -1.585834987723
 C        -0.326624509869      3.118844506252      0.849262920519
 C         2.704550278548     -1.681559068458     -0.692658551950
 C         3.020505839743     -2.379053648060     -2.014164338075
 C         3.852828816145     -1.883160531110      0.292595474085
 H        -2.703902244301     -1.800266272495      0.727612745586
 H        -3.515851021026     -1.586909176839     -0.823634236420
 H        -3.053522185527     -0.172951138775      0.140690207507
 H        -0.497428558431     -3.508367643502     -0.569401243417
 H         0.296072821277     -2.967799504585     -2.055509996662
 H        -1.420525679479     -3.372045177476     -2.074950382472
 H        -3.335109759460      0.291094586652     -2.347074961833
 H         0.806265623847     -0.384306861540     -3.246581987578
 H         0.550782009972      0.861357593133     -5.334456810049
 H        -1.643467010911      1.828353064527     -5.952788788722
 H        -3.584185940134      1.530101249963     -4.446010437196
 H         4.335073201972      0.157166476028     -1.726980738874
 H         3.934446400910      2.550262967464     -2.139036513263
 H         1.754721878374      3.542265571646     -1.572152294474
 H        -1.146883179954      1.581530123773     -0.372158520116
 H        -0.284145029970      4.202885930554     -1.664376453421
 H        -1.920651293778      3.632025513288     -1.367271933069
 H        -0.904206097809      2.805412233621     -2.555648592813
 H         0.411593753264      3.923631084263      0.794149542582
 H        -0.028216316321      2.458353278901      1.664422102819
 H        -1.293910030330      3.563100647469      1.098954756962
 H         1.816325221229     -2.154473688519     -0.268827773525
 H         3.948784633905     -1.996749337876     -2.445973801263
 H         2.231673578352     -2.230198947453     -2.754655408526
 H         3.144538065844     -3.454023487094     -1.860523806563
 H         4.780584528543     -1.454817697916     -0.095462068220
 H         4.024665598771     -2.949318833882      0.462417687282
 H         3.641332155736     -1.410284397192      1.251702949377
 Br        1.714588986235      0.279755435276      2.651936287882

154
10 xyz
 Si        0.519934602170      1.064160551301     -0.105085862853
 Si        1.677554688156     -0.930139673098      0.973344824701
 Si       -1.465926078781     -0.094324686316      0.104033431729
 Si        2.023762819425      2.981540260476      1.772096201947
 N         0.751114780481      2.659953369553      0.591550284162
 Br       -0.533532783633     -2.076745583825     -0.516320077276
 N         3.047261321029     -1.371487272011     -0.044702642212
 N        -3.110954457594     -0.267870926540     -0.434612312649
 C         0.905589417055      1.057919822942      3.534593510117
 C         0.925363688669      0.020204360303      4.449379402446
 C         2.127762197377     -0.591952989571      4.781205841815
 C         3.303210589168     -0.167147235879      4.186111421175
 C         3.277108464051      0.872648045799      3.264378642003
 C         2.082159653774      1.508180107955      2.924259174827
 C         1.739157815932      4.528751086839      2.789282027070
 C         3.635268198909      3.283291561797      0.894606431862
 C         0.204350404530      3.821219319104     -0.052782247701
 C        -0.807171683147      4.554361981234      0.602272213268
 C        -1.322795502680      5.687291538221     -0.013134275747
 C        -0.854658872462      6.114001557706     -1.242995192810
 C         0.695117276355      4.256270717629     -1.298071448535
 C         0.147259251126      5.402288816817     -1.869001471742
 C         1.766344547591      3.526417494471     -2.077161017752
 C         1.174621711376      2.875724130091     -3.323122048492
 C         2.924352665281      4.438346867157     -2.472921754505
 C        -1.353011081625      4.120570123787      1.942424356067
 C        -1.783579626685      5.279866262571      2.830875352675
 C        -2.491922449728      3.130054837494      1.771641086234
 Si        3.492333465890     -3.070131030688      0.287287666891
 C         4.212665324082     -3.237590141331      2.005737858656
 C         4.692191299641     -3.669471377163     -1.028264791262
 C         1.985326624198     -4.192892371206      0.204577592019
 C         1.522600959837     -4.696356047076     -1.013280196981
 C         0.381701275248     -5.482743064389     -1.085560063554
 C        -0.319625687880     -5.792592516760      0.068881528409
 C         0.136080553541     -5.324632821522      1.292875239983
 C         1.271665271737     -4.533874079780      1.356348035063
 C         3.729984851425     -0.607391505434     -1.037437092180
 C         3.237198233761     -0.544824257765     -2.355079753045
 C         3.855191113686      0.305140702399     -3.266388711124
 C         4.961446757130      1.054696808920     -2.918142970316
 C         5.502029462128      0.910785949199     -1.652849255251
 C         4.924283991356      0.073373472202     -0.704960346062
 C         5.654118985280     -0.163062082190      0.603438562072
 C         6.708467132072     -1.258521187641      0.430163268020
 C         6.367469107584      1.059013339583      1.171033785314
 Si       -3.833840176259     -1.687681765009     -1.232015069184
 C        -3.095351662203     -2.009717239730     -2.919697349517
 C        -5.659329911263     -1.344214720717     -1.454829272867
 C        -3.726436404473     -3.242364522717     -0.175224090085
 C        -3.258693971573     -3.286438107502      1.137793728214
 C        -4.230667533287     -4.426078074811     -0.719790918309
 C        -4.279840759558     -5.600153561891      0.017602952062
 C        -3.826211232091     -5.613304926387      1.327966924221
 C        -3.310779122951     -4.452273716081      1.884884825568
 C        -4.008966286601      0.844823635543     -0.241124290995
 C        -4.071199009820      1.861870407472     -1.204471753727
 C        -4.974306234329      2.904692532750     -1.013738657579
 C        -5.801005816214      2.946087674931      0.090550891459
 C        -5.739906950398      1.929087280215      1.027809646497
 C        -4.857312514067      0.867601997216      0.882226913011
 C        -4.839378797572     -0.251130593298      1.898497974420
 C        -6.193682600901     -0.509833126844      2.544503352573
 C        -3.777174382237     -0.034756010187      2.972590886990
 C        -3.233528802628      1.849483761058     -2.462633057343
 C        -4.098008256215      1.569729978397     -3.690282695839
 C        -2.466117542283      3.151237758832     -2.642425963570
 H         0.000010929804     -0.320240109984      4.900088251678
 H         2.143109771924     -1.408404259406      5.494180340972
 H         1.024062834253      4.398101768556      3.601036362739
 H         1.416810893325      5.368098519554      2.169005145128
 H         2.701794802496      4.794251025664      3.236784397680
 H         3.925376122300      2.476149453205      0.220996121231
 H         4.438091171318      3.465153981001      1.612696595571
 H         3.530008939328      4.193310993451      0.300233376568
 H        -2.104654582290      6.249962934133      0.481683978479
 H        -1.270050335595      7.000392769392     -1.708617629472
 H         0.515696057437      5.736251322837     -2.832334467912
 H         2.172791747250      2.729776796232     -1.448470161990
 H         0.753715242030      3.632468224114     -3.990869047179
 H         0.381703242410      2.174947939721     -3.060592908876
 H         1.947201687387      2.329074966046     -3.866770020221
 H         2.615681354569      5.164589493975     -3.229184185582
 H         3.736740092554      3.842917848116     -2.895350488367
 H         3.317805920411      4.996537770365     -1.622261807059
 H        -0.555860271858      3.589620926838      2.460146364537
 H        -2.693163697970      5.759362244687      2.460398468520
 H        -1.006354029038      6.042636849582      2.910755268846
 H        -2.004367905102      4.911384690847      3.835677461956
 H        -3.308636825442      3.553650474263      1.185192604485
 H        -2.887951826081      2.826655511587      2.743161406515
 H        -2.141898982449      2.232058930045      1.260888181907
 H         5.159649260439     -2.705448506617      2.102450954133
 H         4.388942125167     -4.292667644342      2.233228909580
 H         3.523173838460     -2.833824309094      2.750593293283
 H         5.498297914361     -4.238650545281     -0.558119046043
 H         5.138436321423     -2.858437161142     -1.604787968764
 H         4.189999985495     -4.342044029074     -1.724553458583
 H         2.047256982434     -4.459837204683     -1.932758442425
 H         0.033431352331     -5.843952317709     -2.046900663318
 H        -1.226188568002     -6.383660209910      0.016288876817
 H        -0.410205062086     -5.562044884645      2.198375204860
 H         1.592954769731     -4.149893933192      2.318196274577
 H         3.468084520852      0.360609885233     -4.278118672858
 H         5.424525082090      1.719307799107     -3.638641251389
 H         6.402254345041      1.456759343379     -1.396444399009
 H         4.915309533787     -0.503123369602      1.333000379610
 H         7.449592007315     -0.945612138684     -0.310492638712
 H         6.288042921975     -2.202237632696      0.094769610108
 H         7.231509509654     -1.435973464201      1.374312154068
 H         7.237525018798      1.328266021168      0.566786407283
 H         6.738901597429      0.832479676650      2.173900679978
 H         5.725817620657      1.933075856352      1.232305281161
 H        -3.090114862469     -1.097605115317     -3.519587250353
 H        -3.705522677135     -2.749004749023     -3.446583148662
 H        -2.076015900264     -2.388492752931     -2.861526247845
 H        -5.852111939488     -0.442791914320     -2.038336362529
 H        -6.173823681219     -1.241896101740     -0.498511661969
 H        -6.102039649682     -2.194879278322     -1.981346859227
 H        -2.831395031484     -2.398113770582      1.590028445318
 H        -4.598967798006     -4.438645387746     -1.741650760513
 H        -4.677699627445     -6.504205572164     -0.429975841427
 H        -3.868159549100     -6.526737359594      1.910704786640
 H        -2.941411188727     -4.454800684353      2.904343320125
 H        -5.030107237736      3.695429589139     -1.752976110119
 H        -6.498400420813      3.765773812157      0.220741301095
 H        -6.401150698914      1.957052835360      1.884973022100
 H        -4.570804076515     -1.161914894997      1.362034914653
 H        -6.483121855789      0.292820878244      3.227749143874
 H        -6.151171391459     -1.432193642284      3.128218992678
 H        -6.983139005664     -0.617680323174      1.797294886559
 H        -4.000917456387      0.859410675599      3.560309473840
 H        -2.779508242383      0.092015775829      2.541551843294
 H        -3.745672269208     -0.889909332372      3.653467730116
 H        -2.501062744472      1.043690293814     -2.372348242475
 H        -4.830597691913      2.368001583028     -3.837001442638
 H        -4.647008252829      0.630945325646     -3.600654883489
 H        -3.477227672367      1.515936805663     -4.588575562951
 H        -3.139551180414      4.000593027019     -2.779724157808
 H        -1.826245022140      3.094664946592     -3.525058203342
 H        -1.834600389763      3.363305037154     -1.780423671860
 C         2.141141912414     -1.460989145798     -2.850731117075
 C         0.948600746438     -0.729162111948     -3.449514747204
 H         0.483021227524     -0.066885246508     -2.717594765842
 H         0.196725696699     -1.448677462788     -3.782731252825
 H         1.241153596667     -0.130156266811     -4.315872425383
 C         2.704818847311     -2.446547224821     -3.874173969315
 H         1.780876858316     -2.031625490706     -1.995035445201
 H         3.023015329319     -1.927168649469     -4.782044382547
 H         1.939779139394     -3.173797663137     -4.160158182564
 H         3.568453356532     -2.987635599973     -3.485746457926
 H         4.243176280872     -0.648873190404      4.430873903654
 H         4.205916153733      1.197114070306      2.809817050494
 H        -0.045231935368      1.509016519693      3.267450683111

154
10-11 TS xyz
 C         1.085047796118     -4.228152952939      1.518478916448
 C         1.797401933263     -4.102572014743      0.321882452057
 C         1.274210686608     -4.732740611494     -0.808493818536
 C         0.086293981258     -5.448143297308     -0.754491291927
 C        -0.609075810340     -5.547521320921      0.440217817509
 C        -0.103247452982     -4.938260944490      1.579305451986
 Si        3.398583570777     -3.120085542814      0.253235264557
 C         4.480785185228     -3.825100877033     -1.110339903401
 N         3.056936380638     -1.406297622996     -0.064698100488
 C         3.704014706486     -0.688640474739     -1.125495722028
 C         3.099091802033     -0.617821268913     -2.399637681573
 C         3.684112607183      0.177195939222     -3.380956992478
 C         4.860682840490      0.860909535180     -3.153072771549
 C         5.502499852396      0.703252368281     -1.938998313120
 C         4.960922301125     -0.077255720710     -0.923348302439
 C         1.918081096792     -1.474882855778     -2.802439062473
 C         0.783314299880     -0.704349259617     -3.463402576034
 C         5.792719255734     -0.317910548454      0.317041118243
 C         6.778907678354     -1.464254294055      0.088149553946
 Si        1.676884054586     -0.803501872154      0.843427142640
 C         1.610907665787     -0.107435564126      2.878323426692
 C         1.929427049815     -0.967076161572      3.978147547661
 C         3.211954695949     -1.083658660020      4.409011090598
 C         4.236351170986     -0.318337473586      3.799895600380
 C         3.919033132522      0.618063027171      2.853433453594
 C         2.592387465327      0.840486572508      2.400648882138
 Si        2.262809602114      2.541549382743      1.721565123636
 C         2.035711058822      3.703936463006      3.174464084347
 Si        0.486371873696      0.998801754060     -0.191681995932
 N         0.881008238646      2.490664641588      0.626091515141
 C         0.422242133049      3.755997838372      0.124608446997
 C        -0.480535166109      4.517881253276      0.891616053650
 C        -0.903340271247      5.748882650377      0.405044211320
 C        -0.447635184299      6.238098653993     -0.805272187504
 C         0.443681176441      5.489163181617     -1.546920851216
 C         0.895354839217      4.247550499970     -1.109135102666
 C        -1.032558809832      4.007970610829      2.201777627510
 C        -1.207215608938      5.097028879721      3.252546269638
 C         1.839847717575      3.481023191262     -2.011153974366
 C         1.104124476128      2.945748822466     -3.235945835843
 Si       -1.575924690085     -0.146827353884      0.132137887196
 Br       -0.967355379052     -2.131913078179     -0.748906013475
 N        -3.236015420378     -0.059487454329     -0.371471871381
 Si       -4.122469910413     -1.363221688403     -1.215316979551
 C        -5.909187280436     -0.823854532133     -1.361935620447
 C        -4.019285222487      1.118139411593     -0.093579114035
 C        -4.855560125311      1.148828771116      1.038390211043
 C        -5.651383070910      2.266243257518      1.249610100452
 C        -5.640394540903      3.331720341479      0.366844486255
 C        -4.817737191497      3.289702248328     -0.740305729253
 C        -3.994920892255      2.194956551773     -0.992243360655
 C        -4.910897540642     -0.014904691024      2.000101442340
 C        -6.266070314961     -0.195174447464      2.669887726210
 C        -3.147425509843      2.193293300471     -2.244097076026
 C        -3.993782989226      1.871793300884     -3.473787713383
 C        -4.163803324087     -2.971720402274     -0.234554983233
 C        -3.674914183098     -3.145431148687      1.059545624219
 C        -3.820871169527     -4.347977351224      1.732123369230
 C        -4.452561861432     -5.418221613788      1.115499151800
 C        -4.930897752049     -5.276107063907     -0.178197134707
 C        -4.789531033976     -4.064274506539     -0.839048614190
 C        -3.459202745111     -1.675842466045     -2.944303973902
 C        -2.414277604815      3.512728102621     -2.439486363757
 C        -3.810138224501      0.070043768652      3.053254427623
 C        -2.343431516489      3.272731958146      1.979533544515
 C         3.036579905519      4.313202201881     -2.463316179709
 C         3.747604404357      3.211719272560      0.814917212558
 C         2.381577307296     -2.580918559241     -3.751762766652
 C         6.591282246667      0.898139383801      0.774821233947
 C         4.237298610359     -3.350346873282      1.905057466066
 H         1.131735043022     -1.539310985037      4.437497116753
 H         3.454859337979     -1.752261799429      5.227349782304
 H         1.319501539107      3.347763013624      3.915511158765
 H         1.745054905456      4.707789729169      2.857385486756
 H         3.009837057396      3.778735406683      3.667977271611
 H         4.063452561561      2.582870189851     -0.018485661467
 H         4.590834597105      3.358611621580      1.493271368315
 H         3.483161584850      4.196341840003      0.422459526438
 H        -1.604826749630      6.335150253871      0.986164818173
 H        -0.788997455941      7.200300493537     -1.169515515613
 H         0.796887578033      5.871217425611     -2.497856512933
 H         2.228611908808      2.622157771300     -1.457601625191
 H         0.701419169212      3.768731732847     -3.832779278454
 H         0.275254612597      2.297942494672     -2.948039717140
 H         1.786258043299      2.367681532748     -3.862423417117
 H         2.732409197751      5.105243746514     -3.152177144514
 H         3.749359795579      3.673826978523     -2.988852508703
 H         3.554827616812      4.780117429352     -1.625566938516
 H        -0.326841244782      3.275500697080      2.588740927476
 H        -2.030246053557      5.771435429057      3.002800727676
 H        -0.304529940321      5.698335562068      3.375026119038
 H        -1.447172537734      4.644525560616      4.217856561017
 H        -3.094015148708      3.919355011278      1.521547979228
 H        -2.742049302418      2.901202689333      2.925812542699
 H        -2.198148158053      2.418147851191      1.319485667878
 H         5.187109329895     -2.815963737427      1.956421664561
 H         4.429450039594     -4.415546120191      2.064698202061
 H         3.614108527354     -2.990718296347      2.724876879322
 H         5.308909534827     -4.381165112529     -0.664051980152
 H         4.900371316064     -3.056574840147     -1.760651626640
 H         3.923511101931     -4.526846978101     -1.731754391538
 H         1.791240597418     -4.657979401384     -1.758930490555
 H        -0.303736518622     -5.918589550565     -1.650261058640
 H        -1.550204383543     -6.083015838585      0.481252220457
 H        -0.644632723928     -5.009020296757      2.516089630314
 H         1.459337150199     -3.751669691055      2.418613078317
 H         3.211553186726      0.238993460021     -4.354768960158
 H         5.295920526363      1.482184689662     -3.927625666148
 H         6.455904207575      1.191684666301     -1.776542713129
 H         5.109547940581     -0.608292179121      1.115923134377
 H         7.463961012068     -1.215691816099     -0.727266854340
 H         6.283453381622     -2.396637372771     -0.170347700737
 H         7.375531201848     -1.636346123603      0.988679097928
 H         7.441363554287      1.087634559016      0.114366088428
 H         7.001490170951      0.718041826611      1.772028694649
 H         5.991523084298      1.805882121448      0.806125940795
 H        -3.025673741138     -2.673894067463     -3.022088139238
 H        -2.679585492605     -0.957226881959     -3.202155546206
 H        -4.260394399506     -1.585371778111     -3.682401598818
 H        -6.023608843568      0.122371254359     -1.893283393667
 H        -6.390946028768     -0.724512609284     -0.388698913656
 H        -6.444793200172     -1.597037685686     -1.921317369640
 H        -3.151663217164     -2.333904241385      1.554077713471
 H        -5.175834613723     -3.975219950107     -1.850845672390
 H        -5.419616346050     -6.108398511673     -0.672400398144
 H        -4.566440884457     -6.360800204982      1.639135341927
 H        -3.431508418938     -4.452971546392      2.738760758875
 H        -4.812356352068      4.124147160375     -1.431128668667
 H        -6.274432725681      4.193037966732      0.543859793707
 H        -6.302736805572      2.299331126464      2.114067995241
 H        -4.729778732989     -0.918436263048      1.417164389684
 H        -6.474316025009      0.595309109512      3.395549514516
 H        -6.284191080560     -1.144172154877      3.210586164877
 H        -7.078711163901     -0.206020982913      1.940081035213
 H        -3.953417399810      0.947720908185      3.688947658429
 H        -2.817692873118      0.149815270484      2.599490224341
 H        -3.822003908640     -0.817776346439      3.691587644058
 H        -2.393065265459      1.408487741861     -2.139966917156
 H        -4.759974645809      2.638121223630     -3.620988889957
 H        -4.498203479417      0.909452809009     -3.383531132784
 H        -3.368810491467      1.841665682168     -4.370128275009
 H        -3.106508308365      4.336533627863     -2.628466394880
 H        -1.748610314832      3.447938037109     -3.301276453194
 H        -1.814715413940      3.772642915868     -1.567092540426
 H         0.371605347045      0.050809275746     -2.792523612151
 H        -0.021590592505     -1.391442821280     -3.733011359798
 H         1.112478381716     -0.206175390873     -4.378788211616
 H         1.521411019066     -1.945818957194     -1.902777100935
 H         2.722228580305     -2.155716143443     -4.699869430354
 H         1.553978957024     -3.261632649253     -3.969337416677
 H         3.205995095009     -3.159814484342     -3.337385570235
 H         5.261602035888     -0.425750831735      4.133934102043
 H         4.705107402537      1.266636862486      2.488526620823
 H         0.559382527935      0.149832747106      2.755631694621

154
11 xyz
 Si        0.124233509033     -1.062146773199      0.446151734212
 Si        2.180438776547     -0.263728335437     -0.490384381409
 Si        1.743765961831     -3.236183751704     -0.757007883684
 N         0.127006434699     -2.583180267571     -0.427487073475
 N         3.418334577996      0.675751741950      0.280237300501
 C         1.986171917017     -0.654996110337     -2.326061598543
 C         2.675069395771     -0.205320520643     -3.534729511991
 C         3.937563399997     -0.562023404259     -3.813266045730
 C         4.656939492350     -1.456169697754     -2.938688434313
 C         4.036079676919     -2.051857705694     -1.901624190840
 C         2.649095245010     -1.816605107138     -1.537533073900
 C         1.623815468286     -4.816481095998     -1.747046469707
 C         2.658571671200     -3.638298190472      0.829612924744
 C        -0.999779051140     -3.400541297442     -0.757831285617
 C        -1.395718301885     -3.513344872119     -2.109244993622
 C        -2.438230629430     -4.371528366409     -2.433123030709
 C        -3.107274884663     -5.095760588410     -1.463649997676
 C        -1.648303172127     -4.167288796405      0.225609182331
 C        -2.710311180986     -4.986314498318     -0.147534248638
 C        -1.159548278280     -4.239407379419      1.653062473581
 C        -2.289877018089     -4.180124012699      2.670957052481
 C        -0.350742713913     -5.521191315023      1.853614930182
 C        -0.706546687827     -2.746357964778     -3.216152106237
 C        -0.634633110369     -3.507073659701     -4.534857833779
 C        -1.354581752192     -1.383092372212     -3.441981390673
 Si        4.048832526270      2.202198818488     -0.374746883061
 C         5.152856120301      1.956515962337     -1.857586145473
 C         5.019578765384      3.065135624912      0.968346252142
 C         2.662058162584      3.322486334909     -0.958433104483
 C         2.312251805637      4.478899894686     -0.259339071091
 C         1.302293345427      5.317139235403     -0.710437069307
 C         0.613802299969      5.010555356228     -1.874407353108
 C         0.955741495812      3.874954777569     -2.593040084207
 C         1.972981365130      3.048549220508     -2.142520140641
 C         3.949242488744      0.256252024957      1.558565713593
 C         3.245200808312      0.551141515224      2.743709428485
 C         3.813149171930      0.230073807720      3.971881185024
 C         5.052583946487     -0.369813699326      4.061298914114
 C         5.732145747416     -0.670766150075      2.898741261856
 C         5.205655462098     -0.377278592117      1.644755486838
 C         6.035879773630     -0.757686686827      0.441440503480
 C         7.320486269814      0.062486243929      0.344345778592
 C         6.395465048968     -2.241762531594      0.465496063794
 H         0.914751313417     -0.747635634079     -2.469729457556
 H         2.108460949233      0.397895692897     -4.236705730740
 H         4.413115578266     -0.216381566865     -4.724205472720
 H         1.244210586838     -4.663319779815     -2.756233445020
 H         0.987217478387     -5.554685669970     -1.253557749193
 H         2.629293375626     -5.240093885299     -1.828197533302
 H         2.858900982521     -2.738832750021      1.418064337865
 H         3.618815247069     -4.112705511747      0.608017490277
 H         2.094345801942     -4.332111068442      1.454212240157
 H        -2.738636556094     -4.470481691295     -3.468874779900
 H        -3.927721542439     -5.749211340271     -1.737276057457
 H        -3.215777756270     -5.571667392645      0.611135983119
 H        -0.498590229670     -3.386193770699      1.830084717862
 H        -2.903521897900     -5.083896793700      2.638335096603
 H        -2.942288708654     -3.326223569566      2.494645967646
 H        -1.883215263389     -4.102720278963      3.681912654986
 H        -1.001655456892     -6.394522896543      1.757126702055
 H         0.101510415679     -5.544528014810      2.848833767608
 H         0.442748820633     -5.623688601835      1.112566674309
 H         0.321042363991     -2.567170052248     -2.898100749625
 H        -1.611174898025     -3.574125707576     -5.021163828524
 H        -0.258095823337     -4.523367452996     -4.400779481168
 H         0.033140816885     -2.984192953318     -5.223375463830
 H        -2.383128729515     -1.502853852258     -3.790061383721
 H        -0.804875674557     -0.816606693013     -4.199366066234
 H        -1.372540745673     -0.792835552750     -2.522588019434
 H         5.981501597162      1.274428354061     -1.669689305996
 H         5.563232735104      2.930827144358     -2.140247620520
 H         4.588959306763      1.571330386175     -2.707405163545
 H         4.423986152547      3.304529272956      1.848589347411
 H         5.420630514949      3.997439778077      0.560740340077
 H         5.858001435762      2.457652381287      1.309752805159
 H         2.833375573019      4.735307273950      0.656977196455
 H         1.044349943534      6.205977812283     -0.145263864400
 H        -0.195779695513      5.645896669319     -2.214651758825
 H         0.418819559680      3.629146057761     -3.502472125667
 H         2.229703799346      2.168153908626     -2.721159776719
 H         3.267891319684      0.466955076881      4.878305250880
 H         5.483245093395     -0.604839560578      5.027882079670
 H         6.703891448328     -1.147697681381      2.959233260678
 H         5.436769518447     -0.570358632239     -0.449621797107
 H         7.957534683929     -0.108699334515      1.216313177726
 H         7.125792012702      1.132822227255      0.281683224050
 H         7.888193144298     -0.226927081541     -0.544452360376
 H         7.119696294942     -2.461809289186      1.253776493962
 H         6.847369814099     -2.538869730005     -0.484597138995
 H         5.518226674689     -2.863873797107      0.644886036077
 H         5.683417441275     -1.714844993577     -3.171285946888
 H         4.576084052605     -2.804152723345     -1.337754044523
 C         1.893345909213      1.219291061998      2.752142611183
 C         0.887444179151      0.468054265306      3.613715037451
 H         0.865105477500     -0.596525354504      3.375083078072
 H        -0.112583870474      0.870300882320      3.440151230987
 H         1.107693847430      0.573704381757      4.679694352199
 C         1.964086381358      2.672897122468      3.210733571039
 H         1.517732684232      1.222009058727      1.730169593684
 H         2.422408470772      2.747690169855      4.200710859385
 H         0.958359844793      3.096630678949      3.266209397496
 H         2.540546487821      3.288346484719      2.521717016021
 H        -3.016558584568      5.619305372181     -3.971928275561
 C        -3.162695474032      5.010485236451     -3.086741726218
 H        -2.583517230669      3.181182347220     -4.050656452670
 C        -2.920881158458      3.645567175772     -3.130685364407
 H        -3.779557900322      6.659470269456     -1.858473418988
 C        -3.589905039099      5.592740006761     -1.902293623111
 C        -3.110213609889      2.872108297498     -1.996433404654
 C        -3.769414183183      4.810496981566     -0.771192630771
 H        -2.914300778662      1.805480288610     -2.056886269354
 C        -3.533932570836      3.433989736770     -0.793064033680
 H        -4.090607764265      5.289540887821      0.149311845413
 H        -3.885407863459      3.978707195851      2.742523566203
 H        -5.737613598560      1.860589439933      2.188873061464
 H        -5.550980300654      0.609776174075     -2.963258717799
 Si       -3.775834448251      2.459215346462      0.797331326520
 C        -3.070323045802      3.478927135205      2.211155665062
 C        -5.595573859662      2.253150447955      1.180339979966
 H        -2.377565088101      4.235580823801      1.842842856661
 H        -5.358142544781      1.433089736132     -1.425166924809
 C        -5.586424590624      0.472074138641     -1.879455456803
 H        -6.055030538980      3.245856149519      1.140527293691
 H        -3.599196181577     -0.283358042944     -1.674763157829
 H        -4.635733432510     -1.621957193697     -3.373272874613
 H        -2.532319371587      2.865275323663      2.933686915426
 C        -4.615772314338     -0.630680882311     -1.463087549932
 H        -6.131915914200      1.601773421289      0.494230169298
 H        -6.609771756842      0.197097232781     -1.608049370015
 Si       -1.473836792797      0.566337827661     -0.044367837767
 N        -3.065136620397      0.835377731915      0.585632817845
 C        -4.867174445237     -1.855382322469     -2.331507177600
 C        -4.682941283187     -0.945909056503      0.018199702252
 H        -4.256711925020     -2.702674675931     -2.024468129571
 C        -3.896025786854     -0.273675467180      0.971941345860
 H        -5.917544212189     -2.157060759986     -2.302827116951
 H        -4.521478187167      1.574146348664      3.931366190872
 C        -5.560152956493     -1.928694799156      0.464201260268
 H        -2.417215871956      0.714151176141      2.878463180439
 H        -6.172179026151     -2.457734911250     -0.254842177830
 Br       -0.419804731737      2.482026542701      0.440702320739
 C        -3.912195202173      0.803278955717      4.403780553497
 C        -3.958915386523     -0.627375492942      2.331440013903
 C        -3.087450606903      0.019030401328      3.386898580098
 H        -3.256237120953      1.291513853488      5.129192940127
 C        -5.670568572442     -2.246777857265      1.805011384503
 C        -4.866503845951     -1.604291173161      2.725143950040
 H        -4.583167635097      0.139971463139      4.955707349180
 C        -2.218043497971     -1.007647982311      4.104481832129
 H        -6.370915753698     -3.008402346056      2.128051967575
 H        -1.597293143012     -0.515453523458      4.856326333865
 H        -4.934182665362     -1.870537550816      3.774238191608
 H        -1.557362369215     -1.519545221212      3.404136769793
 H        -2.826041263590     -1.759021482396      4.613745470417

154
11-12 TS xyz
 Si        0.101571231316     -1.063584685447      0.437349855239
 Si        2.204060624570     -0.307218788043     -0.536037316033
 Si        1.708096254638     -3.288351458659     -0.639588881966
 N         0.091628763929     -2.608015715757     -0.390379556983
 N         3.394593903024      0.656694170158      0.273184193381
 C         1.823035168390     -0.268883106731     -2.327665964404
 C         2.575431744985      0.028118795748     -3.490289586537
 C         3.867220959959     -0.339212479999     -3.728558352842
 C         4.518453813614     -1.363588049138     -3.008039217346
 C         3.885152547727     -2.137591504467     -2.072009737780
 C         2.669988497517     -1.885437799017     -1.394135330231
 C         1.631073094474     -4.861228528665     -1.635084426588
 C         2.525891234491     -3.638862324510      1.011372473404
 C        -1.028151669974     -3.402693921005     -0.787016298032
 C        -1.359013110902     -3.483703858284     -2.157288175844
 C        -2.386389841788     -4.332071946238     -2.548762648137
 C        -3.098648520813     -5.078057555264     -1.627549654005
 C        -1.728279229169     -4.180323768240      0.150345924803
 C        -2.768951334140     -4.993012742122     -0.290483723752
 C        -1.319570953447     -4.258089150914      1.602192336545
 C        -2.504692102973     -4.172754267987      2.553544536537
 C        -0.542302045925     -5.550119321718      1.852804506524
 C        -0.624596141886     -2.686367471744     -3.212096774943
 C        -0.400019570022     -3.454161501267     -4.510083127049
 C        -1.347692843379     -1.375765460422     -3.513854814295
 Si        4.058278629918      2.212243697925     -0.273764519011
 C         5.157257835799      2.067118767268     -1.773735541351
 C         5.065640859651      2.933067396532      1.125103755402
 C         2.707576297525      3.423564816590     -0.754678649536
 C         2.371264977379      4.501873390625      0.065507228886
 C         1.385959288725      5.408112020879     -0.300588495688
 C         0.710907752817      5.251628209209     -1.501723718564
 C         1.043262040293      4.199174533181     -2.341282740793
 C         2.034860475080      3.303680867490     -1.973269444670
 C         3.929803109741      0.130403844228      1.511054450441
 C         3.247010622698      0.349339793349      2.725032036785
 C         3.817942471413     -0.089913481481      3.914767200630
 C         5.036672460273     -0.737139866181      3.936416390606
 C         5.692407790624     -0.966370278949      2.743941015367
 C         5.163006349916     -0.552287070971      1.525852591201
 C         5.961940298693     -0.860968494752      0.281073731137
 C         7.282712026182     -0.095601276430      0.241612536169
 C         6.244302465976     -2.356066530300      0.162530347358
 H         0.749480791232     -0.326374009104     -2.488527035194
 H         2.031250019008      0.512514452124     -4.298474115721
 H         4.345469846106      0.016128739189     -4.635708848081
 H         1.348589721551     -4.679378547733     -2.671307288462
 H         0.921856725669     -5.574085907358     -1.208746253072
 H         2.620595184633     -5.327159746451     -1.631526211244
 H         2.701185099008     -2.716435899362      1.573066227404
 H         3.497162966776     -4.119098854573      0.864271985292
 H         1.919664121464     -4.301709028121      1.631278300192
 H        -2.638918800066     -4.405565719882     -3.599769781063
 H        -3.903547116621     -5.726715877725     -1.953765167641
 H        -3.313036174669     -5.590844292890      0.431070829956
 H        -0.655835867037     -3.414433002056      1.810727194645
 H        -3.144379679849     -5.055393684418      2.474907577725
 H        -3.117980527661     -3.296073809901      2.349715538547
 H        -2.155610067119     -4.117440594278      3.587296535622
 H        -1.195308378025     -6.416143512721      1.713909184079
 H        -0.155528716223     -5.578982778906      2.875117245126
 H         0.297228825368     -5.661434948524      1.165172173114
 H         0.356888138600     -2.428718095052     -2.811760858967
 H        -1.327639241584     -3.578058423001     -5.074818985274
 H         0.014963121430     -4.448325951606     -4.333258879557
 H         0.295574493070     -2.902909242220     -5.147065780427
 H        -2.336929840779     -1.573029114377     -3.933666573266
 H        -0.783910804721     -0.784734656946     -4.241468205363
 H        -1.474151852584     -0.775060492559     -2.609920968189
 H         5.966350459510      1.348379291326     -1.647209740133
 H         5.595821925171      3.052034669664     -1.961821007002
 H         4.589085717117      1.777670193205     -2.657258903674
 H         4.495817321085      3.095562931847      2.038988923850
 H         5.470650890430      3.894466824166      0.796730217472
 H         5.903250400032      2.285724230177      1.386219294832
 H         2.883408153483      4.642510174145      1.011319127791
 H         1.137923154421      6.232614812075      0.358765974336
 H        -0.079005480398      5.939766659367     -1.779908548809
 H         0.516612607825      4.070413727132     -3.280139536335
 H         2.277427523208      2.485728569739     -2.642577805384
 H         3.291312246028      0.088224663470      4.845259896214
 H         5.469420586525     -1.065477556757      4.874491126754
 H         6.646644155816     -1.480882765310      2.752035753650
 H         5.365163892304     -0.568166624832     -0.582182158721
 H         7.922962201756     -0.378433489854      1.081558510870
 H         7.137619296767      0.983809035131      0.285169810105
 H         7.824074126677     -0.323602769509     -0.680759034771
 H         6.934171456742     -2.694213127490      0.939902441415
 H         6.701674494850     -2.578406101121     -0.804812751334
 H         5.328576916657     -2.939570215063      0.251825615023
 H         5.470616366982     -1.716396076091     -3.390289713716
 H         4.329407955348     -3.118263362627     -1.904847239895
 C         1.914744522876      1.052182372485      2.802527322954
 C         0.902170875331      0.276618745420      3.634701412225
 H         0.849375875899     -0.772207718114      3.336916663278
 H        -0.089738219212      0.711396072957      3.497799034409
 H         1.138200321226      0.316211066513      4.701869291458
 C         2.031083419704      2.470679668106      3.352242240133
 H         1.523732950703      1.129034992159      1.789410768534
 H         2.494098663017      2.468168168752      4.342946763419
 H         1.038425846020      2.919565918417      3.439113964636
 H         2.623516102597      3.111725041759      2.701903241007
 H        -2.731995502943      5.617086106407     -4.011012018854
 C        -2.927422951322      5.017033227155     -3.129373051798
 H        -2.400659952962      3.162552169994     -4.075124678811
 C        -2.742561713843      3.643123745692     -3.165187470317
 H        -3.507525753986      6.693534334867     -1.920552113981
 C        -3.361383615425      5.619671231640     -1.957579175725
 C        -2.994484154262      2.880981692212     -2.035252255374
 C        -3.601857533693      4.848924547456     -0.830036370771
 H        -2.843495124197      1.806835777259     -2.089212760443
 C        -3.423866822055      3.463652555687     -0.843714079619
 H        -3.925009831561      5.343519394445      0.081434195547
 H        -3.862030359272      4.040242376819      2.671001501889
 H        -5.741850404740      1.945686259410      2.085129263164
 H        -5.465799598602      0.645629653587     -3.060226853124
 Si       -3.737169552190      2.502094066156      0.741708799306
 C        -3.046123689058      3.511087363744      2.170095862273
 C        -5.569252895705      2.335072939846      1.079897758723
 H        -2.317938056572      4.242676441629      1.819919059607
 H        -5.304924805064      1.487556344386     -1.527870972622
 C        -5.534551844812      0.523699007801     -1.976135563573
 H        -6.006895705541      3.337074410040      1.029901127696
 H        -3.565559229620     -0.254933667249     -1.702290205452
 H        -4.570453825902     -1.607350025422     -3.410585057872
 H        -2.551775672909      2.886259136952      2.913865164797
 C        -4.592240477285     -0.586215604643     -1.516289960581
 H        -6.102745535882      1.694462225893      0.381473118134
 H        -6.569320202950      0.267594638043     -1.730838351665
 Si       -1.453964566236      0.571208357790     -0.036051035364
 N        -3.056367269159      0.862993128281      0.552835859759
 C        -4.832174493367     -1.821992804133     -2.372202873596
 C        -4.706557246456     -0.880147813663     -0.034045061325
 H        -4.237517621247     -2.669687849326     -2.036099230761
 C        -3.919456930846     -0.224091905463      0.930331718167
 H        -5.885441951626     -2.114485656075     -2.366561238238
 H        -4.536284710286      1.644790909546      3.882559101079
 C        -5.627879409419     -1.826921027358      0.400742169092
 H        -2.440383229854      0.721673370278      2.860745518281
 H        -6.242808095148     -2.340174472996     -0.327316345448
 Br       -0.357391406094      2.449473308466      0.496796463923
 C        -3.954027400965      0.858649964746      4.364242180237
 C        -4.019242802625     -0.567574553986      2.290052986602
 C        -3.141486533567      0.048694051577      3.357787849866
 H        -3.292591030595      1.330307737555      5.095639361871
 C        -5.778718749991     -2.127790556339      1.741521722453
 C        -4.968914788040     -1.508436669584      2.672454055849
 H        -4.649589318487      0.216493377169      4.910680875274
 C        -2.318836484212     -1.011158482701      4.082906453461
 H        -6.513324366813     -2.860015841807      2.056312617982
 H        -1.692314204428     -0.545646276380      4.846922990705
 H        -5.065357079294     -1.765562909117      3.721540009671
 H        -1.666470589299     -1.542693144893      3.389278961424
 H        -2.960724018214     -1.743406833000      4.578267747307

154
12 xyz
 C         0.000000000000      0.000000000000      0.000000000000
 C         0.000000000000      0.000000000000      1.415984000000
 C         1.216056183486      0.000000000000      2.130524480599
 C         2.416897264517      0.025121838661      1.411865667303
 C         2.427862720921      0.045110584389      0.024792024366
 C         1.223521185199      0.030578262321     -0.670899335860
 N        -1.251207683713     -0.062732379668      2.132645723354
 Si       -1.894470948482     -1.721906374046      2.424878514509
 C        -3.603652166119     -1.980580616706      1.656932528279
 C        -4.245879135309     -1.073426728000      0.802936540071
 C        -5.434352454591     -1.402434841035      0.156165150002
 C        -6.029970233769     -2.643716495801      0.373816063450
 C        -5.426793706598     -3.551030224464      1.242907854601
 C        -4.224379236230     -3.222039947584      1.867819215524
 C         1.274236604803     -0.064626280270      3.643362424563
 C         2.098320374140      1.080120347173      4.220380660458
 C        -1.297198861473     -0.060091168290     -0.780672626336
 C        -1.896196153435      1.327680989179     -1.008614633502
 Si       -2.012606540900      1.448310518530      2.580962369977
 Br       -3.899358401164      0.797467344037      3.680606609107
 Si       -1.714209020758      3.389035883159      3.828904784184
 N        -0.559790168281      4.696833092860      3.560582636490
 C         0.851816771287      4.566179088642      3.734567026811
 C         1.679674373678      4.586395049749      2.584740548076
 C         3.061373424841      4.470774791486      2.747531440322
 C         3.631696757904      4.355890438227      4.011215728194
 C         2.815128162741      4.358656602082      5.133222831550
 C         1.423930674120      4.464860974830      5.023833606332
 C         1.079922495924      4.693453259728      1.196597678157
 C         0.769397589301      3.311251231003      0.635386751282
 C         0.588630429346      4.428655325864      6.288741459532
 C         1.059486952197      5.443667777515      7.329084901914
 Si       -3.687875918247      4.515584732769      2.939410069293
 C        -2.756269970993      6.060156123563      2.416057110285
 C        -3.011458931081      6.821547821302      1.320328568723
 C        -3.984492715920      6.667045104186      0.260025296840
 C        -4.636881297109      5.567451670097     -0.206776428673
 C        -4.649285983367      4.188097782256      0.226713619951
 C        -4.346436534352      3.641530439705      1.429228867906
 N        -5.044527775159      4.871224565238      4.022462973218
 C        -4.781299279471      5.631905345488      5.208098136740
 C        -4.430819589582      4.971926849250      6.413521419047
 C        -4.182498259850      5.733391039034      7.560440953837
 C        -4.297696473651      7.116983695885      7.551958484813
 C        -4.665132681240      7.758108104917      6.376521590980
 C        -4.902741221855      7.046564843746      5.196853832211
 C        -4.362741969701      3.461348751930      6.528875936046
 C        -5.455565544951      2.922425449079      7.454402372288
 C        -5.328486181742      7.828740134304      3.966169653214
 C        -4.362040989300      8.959815162798      3.616841910888
 Si       -1.204356689886      6.372570325599      3.418208979752
 C        -1.472239445998      7.049595215329      5.143868343719
 C        -0.011366126870      7.549981141865      2.572754870915
 Si       -6.748736991622      4.489529930044      3.639422083449
 C        -7.027015578473      2.653797650414      3.295454663722
 C        -7.063221558359      1.724853183290      4.346513344492
 C        -7.303879530860      0.371605359156      4.114384195344
 C        -7.520747402289     -0.084490406161      2.815821106707
 C        -7.516310483908      0.824963183663      1.759881062132
 C        -7.273117516430      2.175663798055      1.999670834539
 C         0.547420070046      3.021934249861      6.886077771858
 C         1.937347067705      5.496286335524      0.223745717816
 C        -7.404969456952      5.449047740274      2.161933767354
 C        -7.790828664536      4.927074590524      5.140823591168
 C        -6.737105134557      8.404105985487      4.134987814814
 C        -1.913735195215     -2.140318248823      4.252279452006
 C        -0.759270851255     -2.919087280808      1.527352842237
 C        -1.185436619858     -0.820377242637     -2.097996919327
 C         1.815218681275     -1.413575580670      4.120380381022
 C        -3.003930696388      2.977211095705      7.024717653701
 H        -4.485813537306      2.558187601302      1.508547764981
 H        -5.018142864321      3.499801114244     -0.545790575362
 H        -5.227268594927      5.740934812647     -1.113628405964
 H         0.063260847447      7.407405670923      1.486484296120
 H         0.995663802475      7.441962775603      3.005129577158
 H        -0.345061343137      8.582608064703      2.764563227218
 H        -2.125224455755      6.409275335711      5.753980967092
 H        -1.920290588836      8.052991060733      5.116537987778
 H        -0.497277270900      7.132404540724      5.647795471142
 H         3.705960146701      4.472977262765      1.866388752876
 H         4.715274785729      4.266637304726      4.119180397420
 H         3.264854609899      4.269432927249      6.125164874141
 H        -0.439883634402      4.698987026844      6.009040296961
 H         1.559797075056      2.675298872856      7.148238181566
 H         0.113915080031      2.302361774842      6.175394999553
 H        -0.063677674439      3.005897086282      7.801537983595
 H         2.039514149596      5.170351764261      7.751011117629
 H         0.344367136831      5.493738581650      8.164769070286
 H         1.154102457550      6.452711051056      6.901188666980
 H         0.114095275718      5.207372158487      1.298643749340
 H         2.860900163466      4.961363455810     -0.048684555987
 H         2.224561372094      6.473601228965      0.640177429981
 H         1.382525458504      5.671369276221     -0.710913487157
 H         1.674672660633      2.691603302522      0.556695511165
 H         0.312542967237      3.386229372837     -0.362774870776
 H         0.058756035985      2.779629552718      1.282701586934
 H        -7.469396703610      6.523423143180      2.380095378934
 H        -8.420467157119      5.092013116504      1.926469427421
 H        -6.778237227529      5.325290064828      1.269392630147
 H        -8.848955192172      4.934283326513      4.834974551943
 H        -7.542011667492      5.908966148055      5.565869171423
 H        -7.684807769362      4.184927818103      5.943119274758
 H        -6.888733351402      2.056306822405      5.372023730609
 H        -7.312090032784     -0.331865455421      4.950763986718
 H        -7.685355950407     -1.147222353920      2.623268832897
 H        -7.702585871093      0.477188523011      0.741448509202
 H        -7.267770313039      2.870956223366      1.156294969003
 H        -3.907493970146      5.222875075685      8.486964224100
 H        -4.106659308818      7.693641846434      8.460010908566
 H        -4.765483611194      8.846436164580      6.369551046048
 H        -5.336580828534      7.126660006206      3.120742874887
 H        -6.765301056809      9.136185211238      4.957882412854
 H        -7.480764677681      7.628449629888      4.360644017841
 H        -7.056355142546      8.923012425921      3.217009587663
 H        -4.361414021677      9.748117806429      4.386357333952
 H        -4.657069781284      9.430055719514      2.665698547666
 H        -3.334868223549      8.593725244265      3.503111465432
 H        -0.892142168704     -2.138530071887      4.659601351020
 H        -2.334915165703     -3.146811573921      4.403091543151
 H        -2.521409996246     -1.425850134969      4.823618667354
 H         0.286876844846     -2.844374129864      1.856308157013
 H        -0.784285630132     -2.754487758636      0.440560434286
 H        -1.113665145605     -3.944245109498      1.720759483391
 H        -3.818350998911     -0.081579656102      0.636722199667
 H        -3.761856146471     -3.959678578255      2.531658240667
 H        -5.888706922508     -4.524190903780      1.427674051469
 H        -6.964367952203     -2.902539851955     -0.130632708833
 H        -5.900682360085     -0.679955664292     -0.517351690203
 H         3.363072943032      0.026543558811      1.958083466887
 H         3.375679188429      0.065977168266     -0.518299428939
 H         1.235406477440      0.032508483477     -1.762208910386
 H        -2.006698513760     -0.620301822371     -0.157266488935
 H        -0.596028157582     -0.270142755649     -2.848440892616
 H        -2.187948690648     -0.976820171486     -2.524614578547
 H        -0.718790866605     -1.807505754871     -1.959040452631
 H        -1.233729937219      1.941824666713     -1.638803757654
 H        -2.049244258227      1.876669010970     -0.064114864347
 H        -2.872176777731      1.251900283044     -1.514378348571
 H         0.245102793863      0.040580856260      4.019294237796
 H         2.858297149163     -1.557160127213      3.796181577448
 H         1.229448501211     -2.256861035168      3.727550189233
 H         1.796977690156     -1.470023823463      5.220213692371
 H         3.151551761757      1.025230634162      3.904864452366
 H         2.083575145180      1.052239072364      5.319330145349
 H         1.708530686767      2.055321370094      3.901155911869
 H        -2.186850144383      3.376476515132      6.407394054847
 H        -2.941287326830      1.879445495181      6.973258304885
 H        -2.817209714446      3.280125134650      8.067824120498
 H        -4.523695464793      3.047801530504      5.522188152752
 H        -5.290427430496      3.249421285567      8.493415471086
 H        -5.456964733612      1.821120326683      7.448107721155
 H        -6.455838196808      3.269605738284      7.162875582344
 H        -4.134265972503      7.575717899146     -0.333772486713
 H        -2.385986838791      7.714106218461      1.161584998665

154
12-13 TS xyz
 Si        0.192444759063      0.999383813075     -0.084297079934
 Si        1.925703685760     -0.396650785357      0.905575646198
 Si       -1.634171793713     -0.622128657123     -0.312610863096
 Si        2.543811509755      2.650139804599      0.916955230029
 N         0.877026979677      2.547996501593      0.248830044756
 Br       -1.024860759611     -0.408366219581     -2.673747858151
 N         3.103541902786     -1.360264487640      0.065604580893
 N        -3.364692710383     -0.342618446597     -0.219213912144
 C         0.967870129059     -1.476595595280      2.067813264856
 C         1.226187384796     -1.674974576163      3.373269272902
 C         2.291648684321     -1.162500251326      4.198093281511
 C         3.050747018207     -0.047284428048      4.100738737667
 C         3.036601169173      1.026934913507      3.139154612356
 C         2.644369015225      1.039810165700      1.848005023901
 C         2.744158389529      4.149284800213      2.010408341794
 C         3.815011053827      2.783815359092     -0.436046083792
 C         0.177476216881      3.786657969022      0.055052426452
 C        -0.545834919342      4.331406420590      1.129631197791
 C        -1.239621191814      5.517027116933      0.926651526575
 C        -1.202312713420      6.169390656489     -0.293564220188
 C         0.249327471319      4.451115939328     -1.177492290984
 C        -0.453670924311      5.642913040682     -1.327186759947
 C         1.045584705830      3.914232414212     -2.343047948359
 C         0.134441627859      3.384608986333     -3.445411680415
 C         2.013775350694      4.953670597681     -2.898327704870
 C        -0.591598651261      3.640564537522      2.472157024022
 C        -0.583313237011      4.609357575309      3.647623535799
 C        -1.791610143482      2.711133758548      2.555393682406
 Si        3.178073364288     -3.120151184722      0.247776083077
 C         3.567051943490     -3.699357688955      1.995821695863
 C         4.530118041772     -3.759135847309     -0.877449743326
 C         1.564712901618     -3.920881346350     -0.261829040963
 C         0.649538424028     -3.312538906581     -1.117654508791
 C        -0.476344557141     -3.984699020244     -1.569821886205
 C        -0.709330660030     -5.290032158804     -1.172565900610
 C         0.182178339729     -5.914860707033     -0.310690045885
 C         1.302551849051     -5.235334355072      0.140180323899
 C         4.183526262556     -0.746612668403     -0.657620845676
 C         4.037588898151     -0.454360410167     -2.027443551291
 C         5.136775778773      0.017253856138     -2.736939858736
 C         6.355543105472      0.230922770875     -2.122817868207
 C         6.476093141166     -0.003915657753     -0.767929992164
 C         5.409440853367     -0.484242522737     -0.014841249592
 C         5.634466722027     -0.705081445452      1.464978007820
 C         6.578575492725     -1.874633528053      1.733346528077
 C         6.178221184043      0.548529826443      2.145240259318
 Si       -4.438361563852     -1.594909451889     -0.869183320682
 C        -4.371627655452     -1.694091051086     -2.733947216358
 C        -6.191687067988     -1.208464264559     -0.351392851845
 C        -3.994134642553     -3.298279582867     -0.191918237737
 C        -3.087339857335     -3.540433450206      0.840218679792
 C        -4.687313267767     -4.398164902575     -0.707862807553
 C        -4.499544937004     -5.676067145607     -0.203012550892
 C        -3.603711528978     -5.885671033080      0.835525005833
 C        -2.892164481261     -4.814135620957      1.351048382222
 C        -4.000756242738      0.752564610554      0.455034294464
 C        -4.276091826800      1.939874931916     -0.238054771797
 C        -4.937355210225      2.968452477466      0.427078853088
 C        -5.338602352467      2.833146160577      1.741050152623
 C        -5.074795305449      1.652871617212      2.414176065197
 C        -4.408964302056      0.602566263329      1.796118034950
 C        -4.154722472615     -0.682083168627      2.551645488435
 C        -5.207103042050     -0.993511233403      3.606789433988
 C        -2.763307379190     -0.708971135687      3.176552191276
 C        -3.932819323553      2.112929846423     -1.697231112178
 C        -5.193523576838      2.080865156516     -2.558308752895
 C        -3.150243318733      3.393348991187     -1.945681936630
 H         0.093909142874     -1.978861610238      1.661090302687
 H         0.570287916705     -2.363024225840      3.906956268007
 H         2.456975869162     -1.746743218774      5.100041580739
 H         2.206093206167      4.080983267084      2.955384380956
 H         2.403181595673      5.046579433517      1.488329291953
 H         3.807990884066      4.279987285969      2.229595082965
 H         3.743692882520      1.979349213064     -1.168436970964
 H         4.814501307779      2.725782310918      0.003486337936
 H         3.733982291785      3.740091955212     -0.956865716466
 H        -1.815463515840      5.941357818544      1.740063533589
 H        -1.752080105396      7.092972250528     -0.433828128132
 H        -0.419053088794      6.159469059733     -2.279639272032
 H         1.636399542000      3.075506029849     -1.974813713001
 H        -0.533954901208      4.170478433661     -3.806748123672
 H        -0.479871620421      2.553510873057     -3.094285937141
 H         0.727753443506      3.029490066961     -4.291096369680
 H         1.483038515862      5.773727049704     -3.388307811786
 H         2.670705779358      4.496832948048     -3.642705496779
 H         2.635766067901      5.387278079728     -2.112040434201
 H         0.302131803246      3.018011458560      2.553156499295
 H        -1.521700019718      5.164185780247      3.721618965664
 H         0.230105046045      5.334221284068      3.571236427770
 H        -0.464002829383      4.056105830606      4.582358181783
 H        -2.725593888098      3.264317029119      2.446169762102
 H        -1.809512424547      2.188306666050      3.513767648720
 H        -1.775819867742      1.962474419562      1.760353491006
 H         2.654808556774     -3.973710952297      2.526244531533
 H         4.074986211699     -2.934071566602      2.583152889251
 H         4.219621138818     -4.576257086564      1.959622752330
 H         4.537067467747     -4.850564859650     -0.801543679755
 H         5.518566028355     -3.390781807238     -0.600044567946
 H         4.363733010558     -3.496752282678     -1.921625562541
 H         0.807632832251     -2.293440760863     -1.446508605922
 H        -1.171692665067     -3.476979858182     -2.228243337625
 H        -1.595559667116     -5.811901799591     -1.513668644649
 H        -0.001152924540     -6.933338229130      0.014076584111
 H         1.987575118868     -5.742108221498      0.813935518157
 H         5.030412874880      0.226860922071     -3.794545058575
 H         7.202110848113      0.592770800578     -2.694960621984
 H         7.424587104624      0.184205816071     -0.277379006064
 H         4.668511921204     -0.934193585893      1.915603424644
 H         7.559633421216     -1.689395931779      1.287818042782
 H         6.199237934645     -2.811196735560      1.326267859909
 H         6.719374461860     -2.010598831700      2.809157643790
 H         7.200753023847      0.764740150070      1.826238939670
 H         6.196310298707      0.410447382406      3.229586780710
 H         5.564019810363      1.421409761136      1.924883129607
 H        -4.553731943800     -0.717998356123     -3.187594866958
 H        -5.140273469728     -2.383260609651     -3.095257700126
 H        -3.402488612103     -2.048688663357     -3.086369060068
 H        -6.509480447646     -0.221539170736     -0.692891933920
 H        -6.320205499257     -1.247016636015      0.730765506764
 H        -6.855147759009     -1.955599977703     -0.796230487663
 H        -2.503337829148     -2.721116186636      1.244590639462
 H        -5.397293273560     -4.258996273778     -1.517969476842
 H        -5.055113735713     -6.509272931333     -0.619113504656
 H        -3.452696728792     -6.883321644469      1.232423387723
 H        -2.168349367238     -4.971790570771      2.142563891723
 H        -5.154042950545      3.887001610750     -0.106581644250
 H        -5.860688148591      3.641416081195      2.240667884525
 H        -5.400311135114      1.544566390046      3.441485037866
 H        -4.191855874592     -1.493786139464      1.824346042383
 H        -5.146903326508     -0.313527130315      4.460663254228
 H        -5.055994212756     -2.006062510416      3.988141090411
 H        -6.218432485841     -0.932301538050      3.198567207585
 H        -2.669559695137      0.061305811643      3.945799807137
 H        -1.977914591541     -0.534866088016      2.436564998211
 H        -2.572178706619     -1.679671221115      3.642939519081
 H        -3.301397715543      1.273629851375     -1.992736048395
 H        -5.851430355340      2.920322019695     -2.316238395101
 H        -5.763657152396      1.161965996939     -2.409259800937
 H        -4.934266090293      2.150932288648     -3.618129857376
 H        -3.745871049057      4.282503652821     -1.723863161920
 H        -2.845878279276      3.453877783865     -2.992510269774
 H        -2.253538105371      3.435086519815     -1.327440545532
 C         2.722950765737     -0.609744110311     -2.756407481765
 C         2.425316444721      0.584044086848     -3.656787121004
 H         2.558564366096      1.530405039440     -3.130254640882
 H         1.393619312916      0.531907996286     -4.006686372582
 H         3.073181101086      0.598795676648     -4.536708095653
 C         2.652190995502     -1.893653122192     -3.576972728179
 H         1.933939983334     -0.652562184636     -2.002396586933
 H         3.456380177040     -1.917890269926     -4.318058935160
 H         1.696764057850     -1.946640101635     -4.104508120503
 H         2.732010360188     -2.784959421067     -2.956434478028
 H         3.719136761995      0.127222246766      4.940597312024
 H         3.424869071605      1.955946550369      3.564600457598

154
13 xyz
 C        -2.230008165915     -4.195717767996     -0.228271272700
 C        -3.538474922981     -3.704272018630     -0.188612338943
 C        -4.468055509085     -4.398695269752      0.589996442547
 C        -4.105269621445     -5.520284148462      1.321361610406
 C        -2.795582553267     -5.975314761600      1.286057294915
 C        -1.859681180826     -5.313421650035      0.504447040790
 Si       -4.043022658055     -2.150081043255     -1.123452398370
 C        -5.894739480643     -1.942762286847     -1.030761424778
 N        -3.289744066269     -0.682907692454     -0.398804904655
 C        -4.161900004067      0.302958698618      0.151094162077
 C        -4.746408261138      0.061942967316      1.408403887557
 C        -5.635628321761      0.998525514251      1.915272230514
 C        -5.943500822984      2.149470562182      1.208170393734
 C        -5.355109068929      2.375087863131     -0.020377207024
 C        -4.461477240429      1.462287185796     -0.574764579977
 C        -4.408177151294     -1.191726172235      2.182656830938
 C        -5.527296941632     -1.673521575756      3.093280651756
 C        -3.882954365722      1.729180112587     -1.943826076861
 C        -4.931808038464      1.512301012855     -3.031729570707
 Si       -1.581445039476     -0.781944571159     -0.534795941296
 C         0.643559016217     -1.768309502987      1.633206316691
 C         0.618906975325     -2.124449200087      2.929820796459
 C         1.392335053359     -1.635626888712      4.044424219805
 C         2.018072014140     -0.456303402107      4.258099251021
 C         2.120561003524      0.728728517267      3.441581914044
 C         2.056419930130      0.875457176040      2.102346563470
 Si        1.689454560580     -0.448952758591      0.849400730599
 N         3.083151027226     -1.211465815335      0.122953813285
 Si        3.177223586853     -2.966161545524     -0.063889237053
 C         4.823791784113     -3.395324642016     -0.844236026526
 Si        0.047622858644      0.942392008184     -0.189225527319
 Br       -0.090721583396      0.910162146282     -2.525025352785
 N         0.530393937724      2.522976168415      0.374433508336
 Si        2.022702828496      2.580222246030      1.331984852256
 C         1.981324681448      3.954714283801      2.594281074844
 C        -0.252425052576      3.712514604926      0.215352797516
 C        -0.072113255211      4.545646146066     -0.903931262465
 C        -0.893259012565      5.659164349275     -1.050142735475
 C        -1.863254465494      5.967619755204     -0.117179389080
 C        -1.990015242857      5.180220930879      1.011507568068
 C        -1.183219869026      4.066033073546      1.210650615817
 C         1.028838204256      4.329695962222     -1.915112166503
 C         0.524876561420      4.318356426364     -3.353873354233
 C        -1.326695544606      3.283780092855      2.494804574599
 C        -1.389062577192      4.187204585012      3.722997534977
 C         3.549287660691      2.848011020217      0.301186585201
 C        -2.545027414286      2.379810957024      2.449282023583
 C         2.098749721521      5.409732129036     -1.755007754192
 C        -3.107320334578     -1.053731124170      2.967782419095
 C        -3.273022730041      3.119610053314     -2.048732997850
 C         4.296698198597     -0.493586434344     -0.161477491924
 C         4.533624639828      0.026669206374     -1.450004646206
 C         5.774092188171      0.587514633350     -1.731682504438
 C         6.763698817289      0.674821764154     -0.771960578069
 C         6.504823745789      0.216384630955      0.503783106407
 C         5.284444632770     -0.364804908085      0.834140529533
 C         3.483061059444      0.023991387299     -2.538529546515
 C         3.421584959770      1.347029661602     -3.297890854351
 C         5.093200171321     -0.838102457740      2.258587104672
 C         5.950342780453     -2.061141132759      2.575889631602
 C         3.680600245632     -1.111200761259     -3.539219022030
 C         5.399499559562      0.269519198121      3.262925299600
 C         3.071222014657     -3.940902119939      1.542681998946
 C         1.821332957396     -3.590906448725     -1.202156815603
 C         1.576087028666     -4.966943746444     -1.272285423207
 C         0.688779938523     -5.495980406418     -2.195956774812
 C         0.023548601197     -4.654303395508     -3.078477057531
 C         0.241578265858     -3.287834852480     -3.016402087913
 C         1.124231468695     -2.766353891765     -2.081834106062
 C        -3.508105579046     -2.296552610907     -2.904249113939
 H        -0.042828510046     -2.315647580628      0.986751519085
 H        -0.053911872316     -2.937325982381      3.203482527538
 H         1.402971039522     -2.316057656098      4.892382420308
 H         1.337999057526      3.750231006891      3.449102300595
 H         1.640807414997      4.884399166235      2.131102587737
 H         2.998357913052      4.120961835335      2.960326442653
 H         3.599062976106      2.176280664713     -0.553215833384
 H         4.436181436466      2.648282745871      0.909588214220
 H         3.613361622799      3.873866037915     -0.063129621254
 H        -2.727498664069      5.438617066261      1.762391352758
 H        -2.504785961492      6.829988753284     -0.258155099650
 H        -0.765525952559      6.296600007810     -1.917646916336
 H         1.481946738434      3.359302389729     -1.707115314746
 H         0.150123230145      5.301190516519     -3.651281538580
 H        -0.276451539366      3.593105059935     -3.490024018111
 H         1.339209024871      4.057711407443     -4.034833592997
 H         1.705356485626      6.385453948847     -2.052718270021
 H         2.966918229244      5.191209723870     -2.382733209432
 H         2.434586461839      5.498098573822     -0.720468010460
 H        -0.450164491789      2.640842488451      2.593165745466
 H        -2.336129409948      4.730070865380      3.772131550527
 H        -0.583245025331      4.923124324427      3.733386848676
 H        -1.317447573919      3.583943384424      4.631856836033
 H        -3.457397789586      2.956983010732      2.288078418794
 H        -2.650537224935      1.829636169371      3.386137052490
 H        -2.468164850827      1.658704827197      1.636631545771
 H         3.359444874726     -3.337485432244      2.404166173892
 H         3.750022963759     -4.797314467286      1.493589975319
 H         2.061689854732     -4.311644034791      1.720043444967
 H         4.827473410520     -4.471965336584     -1.039783259233
 H         5.661285798154     -3.167657484696     -0.183200937293
 H         5.001714700091     -2.879900964525     -1.786657312440
 H         1.271240329787     -1.694690747551     -2.050920363187
 H        -0.275034578136     -2.616607649697     -3.693237945413
 H        -0.669831981858     -5.064746016375     -3.803778267117
 H         0.513988590396     -6.565552554068     -2.230554789810
 H         2.093548061660     -5.642518966681     -0.596614822029
 H         5.963992778571      0.973293168127     -2.726081389927
 H         7.725667123348      1.111867453337     -1.014040378420
 H         7.271020617696      0.302338823533      1.266067762649
 H         4.045914863779     -1.117390425037      2.380974637445
 H         7.012441620021     -1.831047305566      2.456137346243
 H         5.717491540713     -2.905458570303      1.927797582287
 H         5.790293980796     -2.379275762255      3.609742357254
 H         6.466086042414      0.506195236632      3.283303182872
 H         5.115654373114     -0.046861099643      4.269962906207
 H         4.854324198141      1.183579292948      3.027545354022
 H        -3.699656739125     -1.369100864996     -3.449152767368
 H        -4.055892990471     -3.107651813072     -3.392630018502
 H        -2.441906493590     -2.518826626403     -2.973453467765
 H        -6.207800120363     -1.036441859477     -1.552457366751
 H        -6.263863494250     -1.869177915952     -0.006816049768
 H        -6.377889756160     -2.797148842004     -1.512609026243
 H        -5.495918944873     -4.054288589808      0.639273616443
 H        -1.481511899919     -3.696304080247     -0.834009712888
 H        -0.836223137252     -5.666938182696      0.454414996789
 H        -2.506905992549     -6.848217398304      1.861073067877
 H        -4.845982585899     -6.037870452536      1.920855077081
 H        -5.597070455143      3.276589403717     -0.571712116319
 H        -6.641617092541      2.869870090909      1.619166195477
 H        -6.099028410526      0.826834134433      2.879134570083
 H        -4.233874227694     -1.984774318349      1.454946591225
 H        -5.677558944038     -1.006539638123      3.946292576802
 H        -5.277319422945     -2.659363863065      3.492481533070
 H        -6.477151360377     -1.753777199229      2.558903412574
 H        -3.216539902487     -0.328285160686      3.777206017765
 H        -2.280273081548     -0.722289785672      2.336727525713
 H        -2.828861290951     -2.015645717272      3.405810280209
 H        -3.079955130772      1.010131166370     -2.115288306305
 H        -5.767886234244      2.206344127252     -2.909189388999
 H        -5.336911126453      0.498507268852     -3.006503221681
 H        -4.497031629985      1.678890201290     -4.020836922149
 H        -4.032475206287      3.902463200435     -1.980144170745
 H        -2.765423715227      3.237007940542     -3.008823388203
 H        -2.543569706145      3.295425709311     -1.258190012303
 H         3.336360700760      2.204737962017     -2.629071072843
 H         2.551373103640      1.350120760121     -3.956537313046
 H         4.305837341951      1.495426729318     -3.922439439822
 H         2.516757691942     -0.115458452522     -2.051389596431
 H         4.664365326859     -1.035606979612     -4.011505896846
 H         2.921921769670     -1.056514707912     -4.324184436877
 H         3.598630010806     -2.092807548994     -3.076104977990
 H         2.441365260653     -0.337127431060      5.252850594039
 H         2.293922257939      1.623079073720      4.045423396381

154
13-14 TS xyz
 C        -3.267548797461     -4.577624160943      1.000224770192
 C        -2.712584072196     -3.977512088344     -0.133609316287
 C        -1.467620431470     -4.440143259857     -0.569517296972
 C        -0.796463088601     -5.444893772365      0.111668926487
 C        -1.357727594454     -6.012510127911      1.246833023189
 C        -2.599979291570     -5.580412868516      1.687979643910
 Si       -3.613083857370     -2.599425232561     -1.038830925490
 C        -5.453540480845     -2.778856641685     -0.803111617045
 N        -3.123573437208     -1.003456057759     -0.373189530722
 C        -4.162975517633     -0.124798323716      0.050537779574
 C        -4.734481282357     -0.313358597589      1.320617780207
 C        -5.814335065315      0.476003906296      1.688102728100
 C        -6.319771515697      1.439520324275      0.831442870532
 C        -5.725115436225      1.638188549505     -0.398595499356
 C        -4.638557824200      0.872300202633     -0.812403752851
 C        -4.140453369888     -1.307124462259      2.290084538933
 C        -5.170777217540     -2.009871840978      3.161985266080
 C        -4.012608329132      1.158422386407     -2.156746808586
 C        -4.981834605112      0.862612282164     -3.297464062537
 Si       -1.428512483675     -0.810572437381     -0.526154235972
 Si       -0.034776869881      1.080119390814     -0.301618884441
 Br       -0.026848358846      1.232969328419     -2.597353047896
 Si        1.452017575924     -0.450126690193      0.735884551759
 C         1.444983305720      0.710176320011      2.187871988823
 Si        1.603136468101      2.509159551830      1.655978486256
 C         1.340227072405      3.689934536799      3.074858700489
 N         2.996118978728     -1.063270934616      0.198628359097
 C         4.189752648372     -0.267792370230      0.212613722029
 C         4.608527112750      0.400215785538     -0.953972474681
 C         5.839657922751      1.045446427843     -0.949559676101
 C         6.637981316780      1.068703223859      0.178976380724
 C         6.191928299261      0.461508092514      1.336334544779
 C         4.972059607149     -0.206223944897      1.380170470326
 C         3.748026332052      0.467832019529     -2.197020582279
 C         3.771374203175      1.846587720117     -2.849431076704
 C         4.546463020649     -0.838500001009      2.687919702856
 C         5.428523775225     -2.027516848052      3.060210316114
 Si        3.237657418618     -2.769543232958     -0.186052248794
 C         5.023552682655     -3.032452690673     -0.679716860058
 C         2.130914721053     -3.275045287562     -1.619598075718
 C         1.382347824091     -2.365030768602     -2.363446729596
 C         0.619173743256     -2.770931338338     -3.448885335478
 C         0.584420730258     -4.108116271441     -3.810444143426
 C         1.315771105040     -5.036441938855     -3.079450064362
 C         2.078042653452     -4.620325674449     -1.999401596810
 C         2.904077322464     -3.953489117484      1.238170553375
 C         4.132497508359     -0.577562558252     -3.240411831989
 C         4.541341041434      0.175837987993      3.828040609899
 C         0.424321897403     -1.970772023968      1.062676741893
 C        -0.008066678251     -2.443597409858      2.261242759011
 C         0.175044647385     -1.944730337302      3.590443567730
 C         0.645306839655     -0.774035276994      4.092046639327
 C         1.064155423208      0.446125432534      3.460912750461
 N         0.329927855901      2.622988397759      0.428868160136
 C        -0.392371851565      3.828803226374      0.145719659654
 C         0.001385164699      4.662946519515     -0.920773534255
 C        -0.773638161706      5.774334865331     -1.231724819723
 C        -1.903147851138      6.094478883491     -0.504545883608
 C        -2.246610428960      5.311327747881      0.578225771213
 C        -1.506102394482      4.186999099583      0.929680991137
 C         1.288485894059      4.461073332729     -1.684039762996
 C         1.118325365502      4.552290726494     -3.196023209157
 C        -1.945600215704      3.421179360754      2.155943374682
 C        -2.011428121827      4.323613291621      3.388061130615
 C         2.319576357046      5.493316093090     -1.226196581679
 C        -3.303083148855      2.773420349443      1.939723686287
 C         3.290470228966      2.906513404976      0.976326253158
 C        -3.077527562243     -0.633221611026      3.153693652412
 C        -3.499592408316      2.593565543493     -2.233601295307
 C        -3.198901394751     -2.680520217865     -2.855525006657
 H         0.283639613063     -2.658215936309      0.234886466110
 H        -0.524742795886     -3.402188719703      2.232364957745
 H        -0.144615530047     -2.654030723738      4.349994154856
 H         0.510729329578      3.431171717940      3.730237943694
 H         1.166456642690      4.698212718106      2.689686413090
 H         2.256692403345      3.719848297448      3.671365307514
 H         3.477132925087      2.451401561816      0.005976624534
 H         4.065410565648      2.539944445642      1.653982557225
 H         3.416100497777      3.985582616220      0.876686254516
 H        -3.114876175134      5.573475633187      1.172054827290
 H        -2.499873227399      6.960158148449     -0.768462365086
 H        -0.475688260957      6.407273424814     -2.059473670701
 H         1.662210669050      3.465768231773     -1.441786963547
 H         0.855651729894      5.566509986300     -3.507164099187
 H         0.343663422778      3.874823711155     -3.553887749973
 H         2.055888887931      4.293836855960     -3.694032079835
 H         2.022528662740      6.494880696827     -1.549103480526
 H         3.302795587356      5.278175473632     -1.653644752388
 H         2.414028668265      5.516993763774     -0.139969796671
 H        -1.218547064157      2.627065894641      2.340371442939
 H        -2.852222182068      5.018042006252      3.315456283984
 H        -1.106131437414      4.915712928752      3.520271310195
 H        -2.165732494901      3.721396334396      4.287742468893
 H        -4.058642347900      3.524518455157      1.698907468961
 H        -3.628688841162      2.252599753070      2.841149646747
 H        -3.280216916469      2.054746801614      1.123036315441
 H         3.048041006633     -3.472192290406      2.206655513855
 H         3.603957017540     -4.792361869481      1.177806453370
 H         1.889972046791     -4.351575262940      1.212540985067
 H         5.125190977468     -4.062197527436     -1.035930875885
 H         5.696222876301     -2.902316617571      0.169706303578
 H         5.360494977751     -2.364397642050     -1.470458751302
 H         1.391912315560     -1.313499651369     -2.104497636336
 H         0.052628084672     -2.033701352961     -4.006988719647
 H        -0.012286763258     -4.430052712885     -4.656457129968
 H         1.290660362240     -6.085047385407     -3.354411790149
 H         2.644512787513     -5.361723421442     -1.441959132746
 H         6.174314706228      1.551523334440     -1.847265742392
 H         7.596739595685      1.574135296141      0.160151841940
 H         6.805372762646      0.500448100944      2.229770610894
 H         3.524250520553     -1.200337523212      2.565248157081
 H         6.468638899801     -1.715193748217      3.186319446312
 H         5.405678215795     -2.807549411905      2.298935350527
 H         5.094520131505     -2.469292342252      4.002939655361
 H         5.553427212744      0.508922783827      4.071514617256
 H         4.114561598991     -0.272979993273      4.728720164308
 H         3.945787842765      1.053400891048      3.576421780121
 H        -3.679553291374     -1.862230551412     -3.396380399551
 H        -3.547593713449     -3.626148284580     -3.280059025503
 H        -2.122572211158     -2.608586227876     -3.022633416672
 H        -5.988668407887     -1.977214078792     -1.316978396551
 H        -5.753061705705     -2.747956895437      0.245190770036
 H        -5.775893126936     -3.734784113186     -1.224581623411
 H        -4.243115456913     -4.263602621492      1.356205472741
 H        -1.003610280061     -4.007266289788     -1.449534321082
 H         0.168121462990     -5.780546130050     -0.249884387421
 H        -0.831062289832     -6.794848069852      1.781871224317
 H        -3.051765991029     -6.027305517192      2.566652128137
 H        -6.106320417697      2.410043331130     -1.057931278755
 H        -7.167548816166      2.044552948785      1.131722323637
 H        -6.267283674674      0.339750590806      2.663020964948
 H        -3.626081133507     -2.071438265190      1.705576346621
 H        -5.633762318243     -1.326631321383      3.878379147183
 H        -4.690126165493     -2.803678832911      3.739219220173
 H        -5.970519883605     -2.457402788526      2.566597281441
 H        -3.525108463691      0.146047833914      3.775983499412
 H        -2.298249544620     -0.169153098557      2.544479274655
 H        -2.598205574964     -1.360950309978      3.811490092726
 H        -3.151177398022      0.497561709929     -2.277712061510
 H        -5.851439873849      1.523852319649     -3.255583738930
 H        -5.348715716554     -0.165711576440     -3.256099359847
 H        -4.493720972713      1.013388616168     -4.263669667055
 H        -4.318703803317      3.313150642759     -2.156622496076
 H        -2.988949665564      2.764587202503     -3.183646207979
 H        -2.792174937887      2.811430722918     -1.431550238485
 H         3.609146042960      2.647433446508     -2.126874806598
 H         2.982846286363      1.907557166181     -3.601675820809
 H         4.722189492936      2.038439254871     -3.353314343653
 H         2.719567182424      0.272935244096     -1.885181669203
 H         5.177982130609     -0.451656098705     -3.537060267468
 H         3.510287928255     -0.463827611260     -4.131791927026
 H         3.999236422479     -1.595790866268     -2.880482634415
 H         0.619211601444     -0.708945278565      5.177034842944
 H         1.053460257753      1.281717969741      4.163985862427

154
14 xyz
 Si       -0.001875729026      1.174099914158     -0.344329829927
 Si        1.433757330747     -0.257670308604      0.769800848069
 Si       -1.414288260309     -0.569674897065      0.451252186782
 Si        1.489494086001      2.758778883520      1.503142016718
 N         0.178350586482      2.763081593334      0.295051383820
 Br       -0.153335215741      1.082341352602     -2.591057951183
 N         2.994591804493     -0.897065500221      0.372047112144
 N        -2.876391850495     -1.206301015076     -0.236326513505
 C         0.124706331885     -1.603887916734      0.786819419838
 C        -0.809439582278     -1.571666375038      1.988475723192
 C        -0.491301006723     -1.286583298261      3.378888068921
 C         0.239642067171     -0.325666671938      3.982157083661
 C         0.858420795743      0.825236174016      3.385782916718
 C         1.378377936717      0.991314281799      2.146252452840
 C         1.174336666919      4.030196602192      2.830383225485
 C         3.125573142261      3.205098317238      0.738804153505
 C        -0.676143529754      3.872891804866      0.014831632994
 C        -1.809561237603      4.110246702060      0.814637783009
 C        -2.667754930198      5.148915131954      0.469373447424
 C        -2.421080752892      5.956067277521     -0.623930500278
 C        -0.391296451778      4.721567696740     -1.071136476611
 C        -1.280522848141      5.745994467099     -1.375118048376
 C         0.882043353902      4.604705722262     -1.874750498253
 C         0.640117629940      4.567500048248     -3.379076326957
 C         1.824727717798      5.755867537963     -1.526240118791
 C        -2.141696242865      3.288452861589      2.039551604362
 C        -2.310805587342      4.165513597910      3.279104165750
 C        -3.404344547761      2.465005039555      1.830495176780
 Si        3.302804956823     -2.624174325853      0.213629277065
 C         2.753658280524     -3.581137734994      1.724509527039
 C         5.137434927347     -2.890033432162     -0.032819549854
 C         2.475806429394     -3.336139004234     -1.318109870436
 C         1.754859064193     -2.579403586631     -2.239801299731
 C         1.291432823963     -3.133278297041     -3.424302664340
 C         1.514820462400     -4.473088035600     -3.699732805703
 C         2.209667912562     -5.253774210688     -2.786348881133
 C         2.689784920385     -4.685222550959     -1.617191557206
 C         4.151429215688     -0.044754625280      0.346064597916
 C         4.583081198498      0.512201932545     -0.872304834897
 C         5.775888876853      1.225828294437     -0.897859722013
 C         6.523790065957      1.418882304222      0.247803198707
 C         6.064232415053      0.914500373901      1.448916808909
 C         4.880894361903      0.187134727084      1.527447835418
 C         4.437162451469     -0.309174952041      2.887993663874
 C         5.367899132109     -1.382114501541      3.448478061633
 C         4.330900775290      0.838313993750      3.889654585922
 Si       -2.939169543519     -2.701952552054     -1.169529241945
 C        -2.037960577438     -2.469639129475     -2.781608099794
 C        -4.731724455396     -3.128467749682     -1.459330953004
 C        -2.141549566174     -4.110198903499     -0.212829385896
 C        -0.881984867072     -4.611317569132     -0.547897248610
 C        -2.804888955169     -4.698590001061      0.868701861384
 C        -2.224838287958     -5.717874665723      1.607204847932
 C        -0.961054984168     -6.181933962334      1.270854085819
 C        -0.295323113714     -5.632388193921      0.186391566727
 C        -4.104547407765     -0.491681380561     -0.005139438231
 C        -4.561621874849      0.449793844418     -0.945603578879
 C        -5.770366371526      1.098630781166     -0.716681544331
 C        -6.517790916029      0.853924000592      0.417955960694
 C        -6.054865129431     -0.059200320739      1.345406313760
 C        -4.861829113405     -0.745959791914      1.153616890581
 C        -4.423451737532     -1.727887914296      2.214564582467
 C        -5.501326697090     -2.761132995113      2.527818983622
 C        -3.997411256309     -1.006838942399      3.490197480558
 C        -3.785849600853      0.807509102464     -2.190718801246
 C        -4.515818801422      0.364982950056     -3.455829791497
 C        -3.485405807839      2.302571905029     -2.250676919439
 H         0.343150181176     -2.580210985502      0.368251960331
 H        -1.479721647099     -2.431906041787      1.935734790309
 H        -1.005948954842     -1.954792906244      4.066160738722
 H         0.361719601363      3.777018184905      3.508351625856
 H         0.940829216990      4.993235539077      2.367900754408
 H         2.087273720454      4.158867990432      3.418609178966
 H         3.359801556217      2.614350430784     -0.144111259650
 H         3.932277233763      3.035647106054      1.456624097906
 H         3.140204360408      4.259567852194      0.457243067771
 H        -3.551293073632      5.323715353106      1.073042100219
 H        -3.107365048323      6.754736351365     -0.881257649144
 H        -1.068868679413      6.395167825274     -2.217271920858
 H         1.364794799839      3.669696619257     -1.587253784960
 H         0.247645325292      5.520063466101     -3.744294599211
 H        -0.066707191661      3.782986326125     -3.649162797650
 H         1.578698961185      4.376653304304     -3.905827892059
 H         1.410120231420      6.708138420876     -1.868217675576
 H         2.797792070050      5.619218460536     -2.005683238293
 H         1.980409544505      5.836790558971     -0.448976923663
 H        -1.316242452069      2.594284533097      2.214811248636
 H        -3.228659971176      4.755680977701      3.217512525727
 H        -1.481452188526      4.861059405178      3.409702741627
 H        -2.385115363189      3.541825751218      4.174032470798
 H        -4.264650105835      3.108409021001      1.630227937770
 H        -3.629967955073      1.872877724888      2.719260117399
 H        -3.308112953493      1.783673227776      0.986786390050
 H         3.314264244486     -3.263216382678      2.606287708106
 H         2.943904580306     -4.648074040612      1.575931632026
 H         1.691184347502     -3.458929935814      1.936005881420
 H         5.321960052698     -3.963619456907     -0.132039790144
 H         5.734773363459     -2.517823888590      0.798967200608
 H         5.498941023107     -2.403425290295     -0.939045834469
 H         1.551790702220     -1.533291993892     -2.040999082532
 H         0.747231547171     -2.516491572338     -4.129821063253
 H         1.148614597996     -4.909091593043     -4.622172969818
 H         2.384848657445     -6.304066803988     -2.991123422802
 H         3.249475994332     -5.309794854511     -0.926293642138
 H         6.120968383465      1.644176725864     -1.836344915937
 H         7.454242267333      1.973497231827      0.207210038331
 H         6.638312655160      1.086002417931      2.352736964684
 H         3.442562854710     -0.743958131528      2.778496797760
 H         6.385589210202     -0.997675900506      3.557155729821
 H         5.413939294057     -2.264823462643      2.810824484863
 H         5.024383728047     -1.700617508438      4.436311391258
 H         5.315519148932      1.244669042173      4.135018269664
 H         3.876794033551      0.484889104226      4.818865118615
 H         3.713362274295      1.647858064472      3.502348318294
 H        -2.591517955016     -1.791170581083     -3.433552442000
 H        -1.901435442679     -3.418868738624     -3.305186198019
 H        -1.053276295537     -2.032596975182     -2.610427904903
 H        -5.268580196957     -2.320813015521     -1.959198306179
 H        -5.257538528369     -3.341689414760     -0.527352234149
 H        -4.784585393793     -4.021890818147     -2.087491513931
 H        -0.338053612822     -4.197819994772     -1.390173862763
 H        -3.797851147100     -4.360519290881      1.142402264766
 H        -2.760536782837     -6.153094544053      2.443664110524
 H        -0.500957993280     -6.976437210016      1.847636375027
 H         0.686892860880     -5.993485582939     -0.093541116104
 H        -6.124367723093      1.821101094152     -1.443380097624
 H        -7.454044426190      1.375222367248      0.581559882452
 H        -6.634119287003     -0.248861767247      2.242227339935
 H        -3.554048791516     -2.257751461257      1.827020259927
 H        -6.369726428123     -2.302783430516      3.006978523080
 H        -5.111928225841     -3.518188888757      3.213789758946
 H        -5.855700351709     -3.265876095056      1.626355779310
 H        -4.827697410769     -0.428813957359      3.905368333807
 H        -3.167661370808     -0.324477251709      3.303060647456
 H        -3.677120308666     -1.726405329968      4.248689078227
 H        -2.833853964710      0.278033308211     -2.151399661400
 H        -5.469274584365      0.889407278739     -3.562697694145
 H        -4.727692550624     -0.705958558209     -3.450322144120
 H        -3.911876202798      0.587227868664     -4.339622038886
 H        -4.403279899011      2.891069136329     -2.324344282588
 H        -2.871531063051      2.531746481706     -3.123815054717
 H        -2.946546119369      2.647247173089     -1.366355745152
 H         0.219122578650     -0.327008138012      5.068735762072
 H         0.849526261787      1.689568169781      4.054528666345
 C         3.791918664690      0.370888350637     -2.154106693908
 C         3.614647430608      1.698842398031     -2.884207187242
 H         3.181494546897      2.464515179071     -2.239281243475
 H         2.942781383598      1.565376960156     -3.734644958483
 H         4.563471394955      2.080754707888     -3.268953619795
 C         4.417201360168     -0.653758524790     -3.096270948755
 H         2.797013926558      0.019309740039     -1.880265777692
 H         5.433018282417     -0.353375191178     -3.368581899603
 H         3.829436236035     -0.735892561699     -4.013965463708
 H         4.464128365470     -1.646091721640     -2.648949294889

154
14-15 TS xyz
 C        -3.710463956698     -4.084735252349      1.089967643965
 C        -3.091550897501     -3.651802395987     -0.086254295675
 C        -2.049289001040     -4.426403907892     -0.598024866225
 C        -1.619432776251     -5.571373357094      0.055452237767
 C        -2.232399392799     -5.971166432334      1.233319205251
 C        -3.287045431141     -5.229305616521      1.746904870321
 Si       -3.672465583138     -2.099860301308     -0.961281258700
 C        -3.038513339881     -2.179089502681     -2.709323410726
 N        -3.077639981657     -0.610180767908     -0.175644501748
 C        -4.095873709941      0.363794334771      0.138456822360
 C        -4.595776332900      1.228375644538     -0.852113094249
 C        -5.641194631242      2.083866400657     -0.518980094273
 C        -6.179925219790      2.111469453619      0.752104484924
 C        -5.663641719560      1.275748096334      1.723392928846
 C        -4.628268737349      0.392831653274      1.439317940295
 C        -4.057622420808      1.283826434046     -2.266346850586
 C        -5.071796084396      0.749449940049     -3.276950305897
 C        -4.083847640052     -0.471480931252      2.552136574294
 C        -5.176552327575     -1.173632796940      3.349632746145
 Si       -1.440539756556     -0.309865567313      0.264839414872
 C        -0.257875354899     -1.726562914404      0.562215263939
 C        -0.857681054967     -2.165112407308      1.848168810145
 C        -0.628688862779     -1.847855743715      3.166912363215
 C         0.138463486684     -0.896065376594      3.859064412776
 C         0.878636961808      0.162773445100      3.371561774808
 C         1.353279971661      0.438515294445      2.084276928264
 Si        1.928153373842      2.174166022222      1.751546501971
 C         3.735811196854      2.317111855762      1.322004582987
 Si        1.294618439178     -0.660451931540      0.637699444348
 Si        0.255225282381      1.209715529061     -0.334959820543
 N         0.897165566101      2.636672346859      0.366447475280
 C         0.583886324617      3.996717314363      0.067336362299
 C        -0.521261241441      4.597267925920      0.698608915399
 C        -0.829151791433      5.919919545831      0.405844299443
 C        -0.066204618154      6.655262763131     -0.481987348126
 C         1.029698130394      6.065674203219     -1.079698670541
 C         1.379870733175      4.744557533086     -0.817746289108
 C        -1.419929982376      3.830695504996      1.640030883104
 C        -2.692117281914      3.428318979838      0.909576930576
 C         2.620057124749      4.190584095117     -1.477480740001
 C         3.859613597124      4.984273784993     -1.068379059260
 N         2.682694244093     -1.599804451316      0.187662612934
 C         4.010690620692     -1.099796346956      0.414739059162
 C         4.764645917010     -0.612413957010     -0.669923959362
 C         6.045246816657     -0.126783828134     -0.436832550376
 C         6.593979281641     -0.130949823491      0.832022637788
 C         5.863118359823     -0.647243362994      1.882980898518
 C         4.574607316545     -1.141854074730      1.701834845902
 C         4.208948974303     -0.591955064889     -2.074488654099
 C         3.521875196249      0.736097568705     -2.362043093964
 C         3.873807804754     -1.763490061807      2.888231680696
 C         4.471623577525     -3.136116542091      3.194787630484
 Si        2.531692509498     -3.257655887124     -0.384947011291
 C         1.779338865633     -4.396479900876      0.891706517663
 C         1.492694236580     -3.298688625250     -1.954715174413
 C         1.067941770149     -2.146241394772     -2.618717587481
 C         0.379773373691     -2.215107395811     -3.820528605423
 C         0.090295903087     -3.449081445501     -4.384069812250
 C         0.490243945512     -4.609530754775     -3.736916283452
 C         1.185020683246     -4.530231415653     -2.538892679353
 C         4.229319263880     -3.914487988979     -0.806609679159
 C         5.247090552122     -0.894035965506     -3.147416783453
 C         3.934629843537     -0.885528769599      4.132514522842
 Br       -0.261542144804      1.666724992869     -2.489102834776
 C        -5.534781946200     -2.097814963920     -0.850642915670
 C         1.626977292543      3.318819738319      3.196040441070
 C        -1.756679999705      4.599109977688      2.912355796540
 C         2.502818558658      4.170826197132     -2.998635595772
 C        -3.658174207269      2.700616128548     -2.673387880991
 C        -3.190943239484      0.362737873818      3.467491772431
 H         1.115713097831      0.904111663743      4.136327373412
 H         0.000693639670     -0.908870936246      4.935807722471
 H        -1.246516915031     -2.449203187708      3.832078702377
 H        -1.610749678143     -2.934669215769      1.720145301863
 H        -0.216990174435     -2.516060664703     -0.187277974389
 H         2.390397301514      3.149704833222      3.960646395754
 H         1.714389291176      4.357930374983      2.867332268791
 H         0.647526068064      3.187589997060      3.655465344819
 H         4.326309870067      1.908528377081      2.146333463404
 H         4.010617239962      1.757848469648      0.426995965046
 H         4.031331318161      3.357960681875      1.182336599927
 H         1.637570081407      6.643510693870     -1.767127402030
 H        -0.321880959599      7.685708878501     -0.701143018272
 H        -1.686547403430      6.381198491908      0.882431366757
 H         2.742739207739      3.164138218473     -1.132944143348
 H         3.406813345370      3.747041495391     -3.443845680426
 H         1.649945120855      3.576206735508     -3.324447864573
 H         2.381930793650      5.182761401132     -3.394401529230
 H         4.767122096464      4.484249240421     -1.416899117689
 H         3.843393846465      5.986005763730     -1.505955843132
 H         3.928294451492      5.102130143472      0.014006907956
 H        -0.901807729807      2.913315113991      1.928944735648
 H        -2.295846099399      3.948862004751      3.606144899729
 H        -0.860065190184      4.967417558223      3.413699804983
 H        -2.401686317253      5.456934116884      2.706484324182
 H        -3.364541621553      2.864251348622      1.557489894270
 H        -3.226993484834      4.309730878213      0.546235903434
 H        -2.461227550827      2.805568108090      0.045690270185
 H        -6.035943556232      2.749931687110     -1.277518622692
 H        -6.993367212823      2.788134704144      0.987176673912
 H        -6.073142908320      1.305376649258      2.726485032600
 H        -3.160605895495      0.662976219731     -2.307822045814
 H        -3.201624459821      2.686290554078     -3.665658345515
 H        -4.528842378883      3.359343197178     -2.720833820141
 H        -2.938851478800      3.140664791868     -1.984846226501
 H        -4.651865581805      0.778154896927     -4.286015682697
 H        -5.373561897714     -0.276515878841     -3.067276404234
 H        -5.974847514599      1.365648326617     -3.275981250608
 H        -3.459552897554     -1.246456155065      2.104985724484
 H        -2.805296820100     -0.239939169385      4.291449914464
 H        -2.327817517344      0.762826344720      2.926077157450
 H        -3.748456379586      1.206407661800      3.884478838135
 H        -4.728557556889     -1.881384080995      4.051602642693
 H        -5.774485542240     -0.470554659899      3.934447486209
 H        -5.859536075432     -1.724374985208      2.698020189826
 H        -3.322855804245     -3.127142328938     -3.173566330051
 H        -3.426359147853     -1.367345572395     -3.323750189836
 H        -1.948485998734     -2.116652857075     -2.727985217727
 H        -5.911788608780     -2.990464525854     -1.357671273386
 H        -5.862428884043     -2.140836185707      0.190287358436
 H        -5.998487870366     -1.219224716156     -1.296575973366
 H        -4.529934687808     -3.513066972117      1.512422252776
 H        -3.776121744054     -5.541088001594      2.662922028352
 H        -1.892286285408     -6.862123030940      1.748724382108
 H        -0.800016823902     -6.149472429772     -0.355774803631
 H        -1.550271294729     -4.132752026174     -1.515489485448
 H         6.626003252264      0.257418717883     -1.266639243945
 H         7.593718469728      0.254115970895      0.996973065695
 H         6.302716935757     -0.674796387597      2.873299013667
 H         3.448544923950     -1.370238765059     -2.137666096648
 H         4.751213145426     -1.028123272168     -4.111624806851
 H         5.964743781142     -0.078149620397     -3.264291033079
 H         5.808908300323     -1.803635814747     -2.923654418091
 H         3.063199159238      0.739834294683     -3.353639339858
 H         2.736161292359      0.939007042865     -1.631994040202
 H         4.240890297702      1.558356061462     -2.313589550864
 H         2.821813244750     -1.899777208966      2.633521921643
 H         3.292896322397     -1.299489647457      4.913192887803
 H         4.949433767834     -0.826092622339      4.534315632825
 H         3.590572641890      0.126036732024      3.917864222806
 H         3.921295042704     -3.622295738551      4.004754688121
 H         4.449613795693     -3.793652080135      2.324355108838
 H         5.515757879346     -3.039691893961      3.505097028644
 H         4.135561359372     -4.967288980647     -1.088507357993
 H         4.680949588401     -3.382716293964     -1.644303116791
 H         4.912993814710     -3.849679062396      0.042077664036
 H         0.801329137933     -4.065618949332      1.241703013359
 H         1.665282524375     -5.399500888632      0.470637515524
 H         2.435207875144     -4.477553432483      1.760511201510
 H         1.275305064376     -1.168120545807     -2.196384877725
 H         0.063019060198     -1.300178274545     -4.308629765188
 H        -0.451061050955     -3.506826284557     -5.321429285867
 H         0.263880121231     -5.578017726684     -4.168918821221
 H         1.496431098229     -5.451382327815     -2.054440595180

154
15 xyz
 C        -1.016880624901     -2.031394888245      2.701021973238
 C        -1.382320967577     -3.231227777910      2.086921463562
 C        -0.990635015374     -4.419552006055      2.709601193216
 C        -0.275953078979     -4.412211123842      3.898543609707
 C         0.063858962823     -3.206562157602      4.495625826504
 C        -0.305012165648     -2.013950957077      3.891052254006
 Si       -2.436488018594     -3.308759897865      0.528094720613
 C        -4.119056962493     -3.983785866070      0.981143940788
 N        -2.619276462401     -1.691077560867     -0.143566368625
 C        -3.953939884505     -1.234916491372     -0.417841615636
 C        -4.747160015367     -0.732135221513      0.631249735320
 C        -6.032909938465     -0.287312471960      0.349654839631
 C        -6.547156030683     -0.344746953193     -0.932379202417
 C        -5.776052836037     -0.873895800479     -1.947550037049
 C        -4.481365466559     -1.330199218928     -1.717283403076
 C        -4.228222769292     -0.648888266299      2.047717538667
 C        -5.287877286968     -0.929319242940      3.105495244387
 C        -3.733123971971     -1.973694377562     -2.862132404264
 C        -3.786663928324     -1.146242101642     -4.140393728149
 Si       -1.255108991426     -0.726333618724     -0.613383958391
 Si       -0.290288713375      1.213245267517      0.331193352964
 Br        0.204960067082      1.789518051691      2.467875257480
 C        -1.267936099700      0.352345332996     -2.068168346955
 C        -0.770485233858      0.039207271999     -3.353997935383
 C        -0.068290427295     -1.043510653031     -3.814174105134
 C         0.597626681483     -2.076740707769     -3.105986673069
 C         0.787070238536     -2.380832720827     -1.791304659248
 C         0.325804925388     -1.751631242754     -0.528821880723
 Si        1.429005053378     -0.271441953356     -0.195400278138
 N         3.083952124586     -0.526799366873      0.173503223877
 Si        3.738244797192     -2.014995235491      0.927528884481
 C         5.597097895022     -1.949363795082      0.787072028007
 Si       -1.919723365033      2.070862909640     -1.820634610363
 C        -1.587849612002      3.184191780758     -3.283689582208
 N        -0.978262643862      2.604194546982     -0.401697056095
 C        -0.738076704757      3.980879769982     -0.114508398385
 C         0.362787761514      4.619752447527     -0.716019827053
 C         0.597134766164      5.961567184276     -0.444252699423
 C        -0.234440931548      6.680115321806      0.394485844936
 C        -1.323818739789      6.052338726253      0.964059844372
 C        -1.600888866624      4.710179585537      0.721666372023
 C         1.333681889258      3.874091015825     -1.600227237539
 C         1.708158938945      4.635374101172     -2.865947294025
 C        -2.832915959779      4.110929768697      1.355387523149
 C        -2.749461177143      4.116626166602      2.879076846264
 C        -3.749967168752      2.167471220757     -1.479483202109
 C        -4.097043138667      4.841217596906      0.906363160277
 C         2.579727552732      3.524501388360     -0.800811795039
 C        -1.666557800892     -4.518690655945     -0.669085541621
 C         4.070567461356      0.478867300005     -0.137623515324
 C         4.566649031447      1.342263361972      0.854265962974
 C         5.585450752113      2.225277614952      0.509605005485
 C         6.099550035761      2.276264234574     -0.771003590323
 C         5.585656553610      1.438444431966     -1.742776010766
 C         4.575611161100      0.530465422925     -1.448409867662
 C         4.054532190900      1.365540571343      2.279219910264
 C         3.643757980051      2.768283815120      2.721711314638
 C         4.014382939725     -0.334820733986     -2.551923660151
 C         3.004161820447      0.465436123245     -3.369674214943
 C         5.095586444368      0.827595016198      3.260482094840
 C         5.086474011650     -0.937200310552     -3.450987630407
 C         3.123934324097     -2.129296312572      2.680646068011
 C         3.201809839614     -3.577492728860      0.046962012115
 C         2.231195067386     -4.418567640901      0.594062439502
 C         1.843378439978     -5.581714447609     -0.053502492320
 C         2.428282158574     -5.932541271721     -1.261299694159
 C         3.410916469362     -5.121705694219     -1.811890740729
 C         3.792106985918     -3.959098150379     -1.160537463137
 C        -3.574980885114      0.702056993061      2.301603086253
 C        -4.284377627934     -3.374420431659     -3.125623644544
 H        -0.990042125919      0.769903438106     -4.133438559534
 H         0.083069715291     -1.074190632762     -4.889111989399
 H         1.109453654083     -2.776061445871     -3.764750481791
 H         1.407547000987     -3.254458767664     -1.633519886216
 H         0.300489024540     -2.466397752622      0.296076708284
 H        -2.314755602813      2.976284200506     -4.073787652197
 H        -1.714068459919      4.228804359527     -2.986374436195
 H        -0.587409894579      3.066372386873     -3.699830163555
 H        -4.290645366944      1.723851984595     -2.319632196268
 H        -4.048493657561      1.620073341828     -0.584397482668
 H        -4.081245179568      3.202226327722     -1.377658062678
 H        -1.984396993561      6.615551324714      1.613968935690
 H        -0.036466012349      7.726462309329      0.597485870553
 H         1.450405844163      6.452126764606     -0.898348643833
 H        -2.900501843939      3.076296360997      1.021140627360
 H        -3.647545927597      3.668481434810      3.311970158459
 H        -1.883183453607      3.557483195703      3.231862178693
 H        -2.672071772144      5.138102500085      3.261000254180
 H        -4.988320245898      4.304549953688      1.242179647499
 H        -4.137995551506      5.848826230681      1.328574381198
 H        -4.146352214909      4.938988600057     -0.179038778013
 H         0.862420983677      2.935873098652     -1.901263909048
 H         2.303829965677      3.994359986825     -3.520985811265
 H         0.825726756793      4.963693667546     -3.417758469142
 H         2.312262970950      5.518243163486     -2.642650389096
 H         3.302596513612      2.977084912472     -1.407228056390
 H         3.064842246919      4.428393607556     -0.422891442730
 H         2.325276652368      2.904701142164      0.059053845242
 H         5.979069530783      2.893696458239      1.266592560690
 H         6.892808502731      2.973777786757     -1.013899755749
 H         5.977367141481      1.487328542092     -2.751918365041
 H         3.166442886453      0.731805310643      2.326754292694
 H         3.200781202005      2.726224161840      3.719348082322
 H         4.507265520426      3.436087512276      2.773024630632
 H         2.910287882480      3.213903861120      2.052419398950
 H         4.696037155779      0.835722278879      4.278130673527
 H         5.405992025237     -0.190993082984      3.029248940324
 H         5.990361537427      1.455659481371      3.250468279100
 H         3.474633290528     -1.165643159521     -2.093350171602
 H         2.594806070342     -0.135731995093     -4.182232116208
 H         2.159253059104      0.794854476455     -2.754128684512
 H         3.473340189472      1.358314992934     -3.792984994975
 H         4.631683088203     -1.653859613504     -4.139093296341
 H         5.588640861081     -0.179869391952     -4.057749989688
 H         5.852386365357     -1.458084844638     -2.870712655904
 H         3.457065858447     -3.063620692660      3.140123985594
 H         3.477198439335     -1.302100108497      3.295078099351
 H         2.031975754935     -2.117719094644      2.710119927938
 H         6.010799209058     -2.829660065251      1.287095743155
 H         5.905723540441     -1.985219017908     -0.260128750034
 H         6.041657495118     -1.056212399609      1.223053903787
 H         4.554793242271     -3.334017321141     -1.612582282559
 H         3.875341120556     -5.393012527894     -2.753199777470
 H         2.120314351981     -6.837489213180     -1.772434536173
 H         1.077506242006     -6.212049161744      0.383454873148
 H         1.752751271565     -4.161398385622      1.533107858054
 H        -6.645112412532      0.108084432784      1.151079417903
 H        -7.551218277724      0.009795510729     -1.135157281087
 H        -6.188122968651     -0.942328687414     -2.947612465325
 H        -3.454353818854     -1.408111729477      2.160797966840
 H        -4.814376093478     -1.019134220789      4.085933571043
 H        -6.020538156864     -0.121347429017      3.174054900900
 H        -5.830379107008     -1.855289165872      2.902302360872
 H        -3.142576422311      0.753060270610      3.303633098061
 H        -2.775198915146      0.893995384380      1.583795744007
 H        -4.309100741395      1.505870238940      2.203398674132
 H        -2.684064434216     -2.070374734568     -2.578263754501
 H        -3.123244850458     -1.578305701603     -4.892320276176
 H        -4.794820334193     -1.119782341251     -4.562050735616
 H        -3.462356134069     -0.121570965653     -3.959162997704
 H        -3.694705375576     -3.881622351666     -3.893871260875
 H        -4.274799296830     -3.990000639562     -2.224601705290
 H        -5.319868266080     -3.320540766165     -3.473096249233
 H        -3.996178158400     -5.018335643861      1.314953931226
 H        -4.594815466483     -3.426172906795      1.787370154077
 H        -4.795604084827     -3.982827842103      0.123823312687
 H        -0.690639339539     -4.203590779107     -1.036954234631
 H        -1.547638481871     -5.490060040542     -0.180254433870
 H        -2.316111969190     -4.663788566271     -1.534207992131
 H        -1.288547716461     -1.084392384817      2.246151499670
 H        -0.032501142807     -1.063981297727      4.336916699206
 H         0.622244890752     -3.196985476517      5.424713321320
 H         0.013746877975     -5.348721711719      4.362166597130
 H        -1.250485584710     -5.375027548818      2.263013670005

154
15-16 TS xyz
 C        -2.257022635566      4.502449528334      0.279741572776
 C        -1.131432185062      3.880498248990     -0.289912510412
 C        -0.063360279252      4.674277598803     -0.752824411500
 C        -0.137062350610      6.055816832360     -0.633549839844
 C        -1.239860602921      6.670628103702     -0.071627195916
 C        -2.283877446969      5.890785185310      0.379537010076
 N        -1.075310137406      2.465295709935     -0.477483285887
 Si       -1.557204095887      1.716105863463     -2.015058629950
 C        -3.417039572975      1.673630263606     -2.147411551569
 C         1.199626922098      4.060707444695     -1.300902982128
 C         2.226526342443      3.961134881256     -0.184174458106
 C        -3.451009155245      3.741437200617      0.798566423681
 C        -4.742861974792      4.157770239770      0.099291700762
 C        -0.742549117916      0.049267058123     -1.880874600346
 C        -0.019944117518     -0.394982733736     -3.040488209748
 C         0.618353879782     -1.567295058748     -3.290144221707
 C         0.841242618313     -2.671217495114     -2.409614146556
 C         0.768876086344     -2.782575209472     -1.065759396600
 C         0.468713628830     -1.797313853496      0.002360239341
 Si        1.362482771581     -0.158420198840      0.052014686043
 N         3.065077306724     -0.273107418194      0.192461429773
 Si        3.892928497530     -1.742275670719      0.820165661012
 C         3.265883645998     -2.120116233026      2.539746192205
 Si       -1.145823715975     -0.895909571084     -0.371472492221
 Si       -0.455171148066      1.201163902301      0.514648359941
 Br       -0.341493592337      2.016454175439      2.618754617883
 N        -2.514314016402     -1.920131728328     -0.065530945103
 C        -3.788923307616     -1.576149177650     -0.629151758686
 C        -4.795153568511     -1.042740285741      0.198500256409
 C        -6.011130887071     -0.685192905765     -0.371183250732
 C        -6.251302272531     -0.863815849735     -1.721306428783
 C        -5.274386486991     -1.430466534088     -2.515433586142
 C        -4.038157825236     -1.799434369768     -1.994251638597
 C        -4.580838560495     -0.841014698390      1.681370835921
 C        -4.032297704780      0.546642784506      1.965049497037
 C        -3.044511228125     -2.493884241776     -2.897023579421
 C        -3.450844313828     -3.955072882523     -3.083421608240
 Si       -2.380754248302     -3.451328563233      0.802829032453
 C        -1.495051715545     -4.810352385147     -0.149921230572
 C        -1.438801879247     -3.140259554626      2.402978708931
 C        -0.811859255033     -4.205848621230      3.054386832259
 C        -0.077303739093     -4.012224227783      4.215184762277
 C         0.054412860244     -2.737770517547      4.747834163645
 C        -0.559607490659     -1.664514473976      4.119287668733
 C        -1.302339516240     -1.869327337674      2.966144342136
 C        -4.086365779033     -4.136435200804      1.147347099494
 C        -5.830335042677     -1.092237797857      2.516392191707
 C        -2.887406337851     -1.813955860628     -4.250492819654
 C        -0.960977801416      2.698245065953     -3.490504285964
 C         3.924085728037      0.868604315793      0.009526520565
 C         4.338676890566      1.642381428474      1.110639402585
 C         5.277136440161      2.645657053270      0.894328891498
 C         5.776242891807      2.913005139248     -0.366026886642
 C         5.323000594641      2.178308722426     -1.444832854384
 C         4.403518500105      1.147574871881     -1.281184096520
 C         3.822452818881      1.443454928902      2.522244155110
 C         4.899800596550      0.883846437027      3.451399892897
 C         3.946051246078      0.380086486775     -2.500459151719
 C         5.115446412214     -0.163536008122     -3.315159788873
 C         3.284271551488      2.736435502930      3.130731994305
 C         3.044474850258      1.248502625985     -3.371099549704
 C         5.729597743781     -1.409816179845      0.747123315790
 C         3.673488139139     -3.294403467456     -0.203231530715
 C         4.092816602320     -3.353474871386     -1.532493433155
 C         4.016543375705     -4.529139768705     -2.260201007559
 C         3.523033622532     -5.682004365024     -1.665903610160
 C         3.118271466831     -5.651484616690     -0.339926264032
 C         3.197076395554     -4.468877297221      0.381259172031
 C         1.779835570960      4.804220857343     -2.496099965423
 C        -3.604686223521      3.922943151749      2.306906342201
 H        -0.004045325783      0.304993447905     -3.875019462636
 H         0.999150263226     -1.698434024273     -4.299180641427
 H         1.152561881397     -3.585541829277     -2.908363395410
 H         0.986157085335     -3.771349070572     -0.687448011344
 H         0.455193081739     -2.270675272761      0.984108096341
 H        -1.467195160117      2.334936146229     -4.389345678103
 H        -1.233747645411      3.749216118307     -3.362542923915
 H         0.114257273689      2.643612007575     -3.660192489449
 H        -3.712239168685      1.109150775465     -3.034878325874
 H        -3.899193662490      1.202892609685     -1.288899982394
 H        -3.811359395830      2.686656955903     -2.252175059993
 H        -3.152429577904      6.366543091008      0.821054966164
 H        -1.283322430385      7.750528642193      0.012808471053
 H         0.689146907019      6.661820865212     -0.985707124604
 H        -3.277765193720      2.687141387888      0.590430816419
 H        -4.475228550584      3.374869515977      2.674914703638
 H        -2.724129296303      3.568744570329      2.842337534167
 H        -3.749443385154      4.977660960287      2.554891926435
 H        -5.561801760483      3.492552193605      0.386608280545
 H        -5.031291354276      5.174535112858      0.378526225898
 H        -4.648202480957      4.127057108184     -0.986222683112
 H         0.965680937352      3.042593680603     -1.617470867986
 H         2.618748958528      4.240291107041     -2.909524221283
 H         1.039239544863      4.946319537730     -3.285196065479
 H         2.164311656586      5.787049479678     -2.213127322810
 H         3.154164182797      3.517201939828     -0.543092909908
 H         2.451213213122      4.950465068360      0.223971797204
 H         1.843338540278      3.347483089576      0.631397360175
 H         5.614089189946      3.240163492146      1.735602985072
 H         6.503704332654      3.703498657267     -0.509241831526
 H         5.696007125698      2.401676917806     -2.437883714909
 H         2.993013242861      0.734034686533      2.478615785722
 H         2.854791480360      2.529211012214      4.113583377488
 H         4.080504573466      3.472124922815      3.267689465807
 H         2.507324463689      3.188348286727      2.518650068071
 H         4.496531899673      0.751692655309      4.458879847742
 H         5.291460847340     -0.076119417571      3.118404812679
 H         5.740476738154      1.579349646496      3.520015534624
 H         3.350212231015     -0.470859955104     -2.166000792029
 H         2.688403774824      0.685181467905     -4.235882158601
 H         2.171040558603      1.587457271868     -2.811369212908
 H         3.581535259990      2.130457383986     -3.730257129027
 H         4.747313787181     -0.809882872933     -4.115895832444
 H         5.689195085163      0.640999627450     -3.781533482791
 H         5.806464157479     -0.742082528065     -2.697548148715
 H         3.841080481616     -2.942136939306      2.974558150655
 H         3.354413466281     -1.265123035444      3.207921742920
 H         2.215372180916     -2.420646268577      2.528953515626
 H         6.243537260110     -2.252458575291      1.218656941199
 H         6.048431775605     -1.377549951776     -0.297632710159
 H         6.056486868385     -0.485672637887      1.218994886749
 H         4.472854758047     -2.463254986700     -2.020098442332
 H         4.336812873595     -4.546018916621     -3.295961047318
 H         3.458716272317     -6.603165020102     -2.233911213820
 H         2.736246719080     -6.549534750989      0.132733861230
 H         2.860357798611     -4.463071385038      1.412208076328
 H        -6.787999202010     -0.264086774830      0.255340458084
 H        -7.204592305581     -0.575082210672     -2.148873530775
 H        -5.473892518116     -1.595244173009     -3.567781796469
 H        -3.824835718486     -1.555459453881      2.007059487650
 H        -5.569278078937     -1.102260172504      3.577192419309
 H        -6.576657741650     -0.306275141876      2.376421064484
 H        -6.301775288678     -2.046156253184      2.270274775134
 H        -3.834817543957      0.686562355186      3.030593188568
 H        -3.098019065539      0.716173099890      1.426502671179
 H        -4.746194776121      1.308334403077      1.645565313252
 H        -2.066807818435     -2.478087510292     -2.412353871840
 H        -2.084882887567     -2.292855361125     -4.814765387463
 H        -3.800069143671     -1.880464039965     -4.848434042363
 H        -2.626319041592     -0.761657821474     -4.134338989760
 H        -2.699802997157     -4.491446324201     -3.669646838374
 H        -3.563617806111     -4.467297986108     -2.126245795170
 H        -4.406837290513     -4.023946458747     -3.610063772702
 H        -3.953978105462     -5.119035070738      1.610232519648
 H        -4.691533902811     -3.529538098445      1.817345514496
 H        -4.642171314666     -4.277784467521      0.216830603430
 H        -0.520857511438     -5.048312139259      0.279658748939
 H        -2.101108341948     -5.720086570200     -0.132697182029
 H        -1.333335809330     -4.531757423479     -1.190776577248
 H        -1.760297128806     -1.011358295490      2.485807098773
 H        -0.454961483362     -0.661326171036      4.516185345564
 H         0.639581988249     -2.581188921067      5.646895315095
 H         0.400843294322     -4.855908313126      4.700550066217
 H        -0.887182276080     -5.208648720744      2.644568181859

154
16 xyz
 C         4.246193768523     -4.358755753154     -0.560768501523
 C         3.913298525355     -3.044552417065     -0.902252801217
 C         3.721752996957     -2.757884405426     -2.251416771762
 C         3.851949412224     -3.739021635470     -3.222808214802
 C         4.176344546129     -5.037507280099     -2.862481163200
 C         4.373962018076     -5.346947211501     -1.524025149456
 Si        3.881578278814     -1.777110338190      0.481113835290
 C         5.673627301357     -1.309462162476      0.774292530866
 N         2.957581256892     -0.292612373136      0.102269595197
 C         3.753187771962      0.901701378731      0.277879660669
 C         3.925890864142      1.441947313717      1.570308319684
 C         4.824200967827      2.489087777280      1.746223014108
 C         5.553012457345      3.001233808949      0.691755394077
 C         5.362818482340      2.481305059241     -0.573011463233
 C         4.465271624496      1.444992322776     -0.810599881278
 C         3.228992588271      0.909589640533      2.807946739012
 C         2.510965376127      2.011976551406      3.575033968529
 C         4.344305603685      0.930295461755     -2.230762828415
 C         4.309720772892      2.057429284654     -3.263451113111
 Si        1.219060914192     -0.224174386633      0.176088016929
 Si       -0.523539637631      1.236113123842      0.811998535105
 Br       -0.977356404394      2.216412459376      2.755930775345
 Si       -1.164313659339     -0.915829527856      0.109045534211
 C        -0.054574486800     -0.272576392358     -1.353352965063
 Si       -0.518285844516      1.429918067318     -1.994306025174
 C         0.914348646516      2.179007502536     -2.913251536037
 N        -2.608664085594     -1.876608198168     -0.023892634878
 C        -3.705111365580     -1.327065824658     -0.779250150855
 C        -4.700721962989     -0.572275519912     -0.124838368607
 C        -5.669640654042      0.065238483189     -0.890374180870
 C        -5.707807914042     -0.075956615991     -2.265239257459
 C        -4.803582646621     -0.917258459328     -2.882850729750
 C        -3.805350411032     -1.565709588241     -2.161768270836
 C        -4.799209208728     -0.516138270331      1.382770712894
 C        -6.224151914285     -0.746222890901      1.876744071708
 C        -2.958085631362     -2.601243773213     -2.863624903825
 C        -2.383431758201     -2.137295788219     -4.194157233333
 Si       -2.816927524924     -3.418079425650      0.831020843266
 C        -4.641975211068     -3.772043209062      1.072461584095
 C        -1.926453620991     -3.243816584430      2.478241560002
 C        -1.141744748622     -4.284472819053      2.977386995714
 C        -0.411167753562     -4.142108731500      4.148893745299
 C        -0.455233620547     -2.948551516485      4.853593770824
 C        -1.241928758313     -1.905037331209      4.386330933446
 C        -1.967134906695     -2.056290570634      3.215340123654
 C        -2.175518894033     -4.931552727776     -0.058923427360
 C        -4.246052038359      0.766055839293      1.975452613191
 C        -3.804946415685     -3.856228089037     -3.086150332618
 C         0.361668824232     -1.758075497492      0.863192711979
 C         0.630634250284     -3.046619977303      0.187875794227
 C         0.746284563156     -3.357074433305     -1.119212908582
 C         0.668819685330     -2.529504604478     -2.291902414824
 C         0.358532522833     -1.221493892817     -2.399547894184
 C        -1.976117085874      1.467116811745     -3.148330410598
 N        -0.829693510152      2.321081086738     -0.498785134509
 C        -1.039865469225      3.734467617730     -0.559007408045
 C        -2.332160147456      4.246790060146     -0.794039967263
 C        -2.490668543047      5.610525865582     -1.020415253017
 C        -1.422405566564      6.481984822491     -0.983196494247
 C        -0.171309756348      5.986531963208     -0.679332464747
 C         0.044379958447      4.629790952049     -0.462552861048
 C        -3.593489825660      3.417706132831     -0.710248720943
 C        -4.366391265042      3.841241041254      0.538982764994
 C         1.441587109654      4.213251666404     -0.070066592265
 C         2.501321942840      4.725842595410     -1.040342156927
 C        -4.500977920732      3.564396379487     -1.928187658064
 C         1.753715275214      4.728644692394      1.333684463061
 C         4.195963119852      0.203836222371      3.757606803585
 C         5.502158600279      0.002774998691     -2.600024967741
 C         3.284095819794     -2.651535047850      2.036082188550
 H         0.417739665696     -0.819682901757     -3.411117750240
 H         0.916204969108     -3.036610552366     -3.218598831601
 H         0.966816511355     -4.399887147393     -1.327843171414
 H         0.717336104316     -3.886145282060      0.871156929734
 H         0.370583438464     -1.861685816771      1.944579184406
 H         1.161108872700      1.585074179557     -3.797186479578
 H         0.685954974635      3.194785049751     -3.243926468878
 H         1.795498123311      2.214217172856     -2.275004174171
 H        -1.744472099393      0.909726367675     -4.059278233518
 H        -2.887547964670      1.052771368112     -2.717823444771
 H        -2.162206932461      2.501978367456     -3.444728559624
 H        -3.484446323063      5.996828890501     -1.215429352418
 H        -1.567041862328      7.540428236009     -1.167052669714
 H         0.668138331344      6.668361701366     -0.609381492104
 H        -3.313168586944      2.366781480112     -0.611081151849
 H        -5.307729059672      3.291972956382      0.614766888546
 H        -3.786067476522      3.672544531124      1.447476465741
 H        -4.609003154716      4.905564587587      0.490234577857
 H        -5.341968046382      2.872492743282     -1.848519750099
 H        -4.911081233493      4.575155350338     -1.996336249017
 H        -3.980802394953      3.351014517124     -2.860786725072
 H         1.491183764055      3.120838419308     -0.054637136252
 H         3.472907882779      4.297001632501     -0.792870926437
 H         2.262449004796      4.474418340507     -2.073652404017
 H         2.595552533332      5.812765210901     -0.978686257312
 H         2.740107164140      4.389059976687      1.654479357825
 H         1.749981435990      5.821868833663      1.342633488363
 H         1.011286331765      4.391849707895      2.058317395841
 H         4.967597356806      2.897234538183      2.740202796614
 H         6.260107172562      3.806739944015      0.852977573449
 H         5.924491051369      2.890544535158     -1.404235794980
 H         2.473186733455      0.186958546428      2.489849091083
 H         1.929593146556      1.581378735778      4.393413127769
 H         3.219946799665      2.720596096966      4.010663548125
 H         1.830410180677      2.566434333472      2.936020918910
 H         3.658716796646     -0.148468569148      4.642100440524
 H         4.685969343663     -0.654512030128      3.303024343557
 H         4.972816638499      0.895839179438      4.093388011828
 H         3.408238989439      0.368694641466     -2.296228856810
 H         3.980536567508      1.664911824839     -4.228250233075
 H         3.641604605308      2.868643921725     -2.981197847418
 H         5.305489656178      2.482039402781     -3.413773321686
 H         5.423235120192     -0.299750617680     -3.647684055138
 H         6.453714316986      0.526519344500     -2.472549119288
 H         5.530061676949     -0.904468118478     -2.002209004575
 H         4.146465911068     -3.064567129965      2.566976336058
 H         2.768581228787     -1.981343417488      2.723074990383
 H         2.608969599354     -3.472973780609      1.800962440246
 H         6.204817533584     -2.242209785499      0.989642667712
 H         6.144843606402     -0.853691073834     -0.094223892331
 H         5.816559755837     -0.631719377843      1.614715965992
 H         3.435598865692     -1.758948989211     -2.550581698498
 H         3.690010353122     -3.489316780130     -4.265850048618
 H         4.275578004703     -5.806369685782     -3.620475875245
 H         4.627128534600     -6.359888682733     -1.231166091265
 H         4.399456627828     -4.624575855901      0.480803552794
 H        -6.422184623567      0.667605863967     -0.394689015733
 H        -6.463735268555      0.437890436680     -2.847940762264
 H        -4.873473881749     -1.081821188280     -3.951703317247
 H        -4.191351418763     -1.334340714558      1.762211790442
 H        -6.224249453758     -0.871907032269      2.962650073264
 H        -6.869292123614      0.106412079716      1.651773829406
 H        -6.672664534718     -1.634005509613      1.428444107132
 H        -4.179103357587      0.694566890990      3.064469631426
 H        -3.250884647357      0.985315258721      1.592048008100
 H        -4.890451107732      1.610361175313      1.737134860337
 H        -2.121805659128     -2.854854286776     -2.210179617091
 H        -1.735916781971     -2.913574515021     -4.608448336592
 H        -3.168675481390     -1.937898479288     -4.927842956945
 H        -1.787873000848     -1.234748681700     -4.076499565430
 H        -3.191857830275     -4.672496259160     -3.477748805997
 H        -4.282905369161     -4.194097046836     -2.164888584996
 H        -4.600759387404     -3.654499908074     -3.808502263609
 H        -4.753554647547     -4.852195232729      1.199107389028
 H        -5.065920741107     -3.289949203902      1.952125823978
 H        -5.231708645946     -3.475975059773      0.201465818714
 H        -2.710604722521     -5.072332406945     -0.998691505527
 H        -1.112071942433     -4.895822330207     -0.276758307257
 H        -2.383417837121     -5.808847452955      0.561892211275
 H        -2.541646385093     -1.210418273537      2.855392913019
 H        -1.277710337378     -0.963619882397      4.922984715308
 H         0.123519197395     -2.830809291459      5.762717966379
 H         0.201629960636     -4.961775738464      4.507112799297
 H        -1.076252332302     -5.219466498401      2.431219520347

154
16-3 TS xyz
 C         3.642280669504     -4.373785158681     -0.158710602013
 C         3.976409410461     -3.077961069807     -0.556320473586
 C         4.455684656420     -2.908671396532     -1.855140242775
 C         4.552793666450     -3.973992861350     -2.736927633599
 C         4.191781501026     -5.249047969240     -2.327118727375
 C         3.747085175982     -5.448301515986     -1.028576260368
 Si        3.931560556153     -1.669010686806      0.688077459014
 C         5.731501284112     -1.190883430230      0.860120324437
 N         3.025522007796     -0.188574636021      0.213380577598
 C         3.825416270936      1.012951982142      0.240025239961
 C         4.063352310459      1.686555347748      1.455353761797
 C         4.957358273747      2.752416815615      1.459161453332
 C         5.580794831780      3.184620224202      0.304963445055
 C         5.308804380835      2.544660549572     -0.888027517264
 C         4.450427839817      1.451884802177     -0.941191321371
 C         3.414033632510      1.309041576016      2.771616930821
 C         2.853429605542      2.524789377239      3.505543507438
 C         4.243649003892      0.763423214018     -2.270368277063
 C         3.430580542413      1.629125621965     -3.225151907517
 Si        1.324677128935     -0.152421532689     -0.080705905450
 Si       -0.552251050475      1.191769084312      0.529019166842
 Br       -0.562673441496      2.141056979967      2.583765387786
 Si       -1.221201035838     -0.962171115962     -0.140909081714
 C        -0.685869417251     -0.147646087120     -1.696522965278
 Si       -1.441371813932      1.504611137559     -2.092208343546
 C        -0.644495968180      2.355470697595     -3.554863593057
 N        -2.586388527388     -2.022836757588      0.056066024794
 C        -3.776616339125     -1.717785657384     -0.689714541654
 C        -4.867308252636     -1.118446116818     -0.030044951706
 C        -5.990429740117     -0.771767895919     -0.770978699096
 C        -6.061772651104     -1.028965353905     -2.128454743355
 C        -5.010809760092     -1.668855673644     -2.753771301008
 C        -3.860606778497     -2.030058757068     -2.058241202149
 C        -4.844783443777     -0.853513760530      1.458115712274
 C        -6.187246399768     -1.109252983117      2.131746305745
 C        -2.788897535793     -2.802277911727     -2.794635886195
 C        -2.270803991732     -2.072804304032     -4.028373430908
 Si       -2.542569434678     -3.530255629037      0.973343567765
 C        -4.248986630743     -4.063512940632      1.530183851979
 C        -1.456404408563     -3.194508299209      2.468543618466
 C        -0.565437270304     -4.144385195989      2.969990400670
 C         0.253066809822     -3.863433153945      4.055208038152
 C         0.198790425009     -2.617363454548      4.661302572618
 C        -0.686147479193     -1.659835931328      4.185992584899
 C        -1.506839963754     -1.951568165330      3.107969469018
 C        -1.919353122506     -4.994073469719     -0.019981254601
 C        -4.358070213065      0.551027952992      1.766188984930
 C        -3.315241363127     -4.181729563654     -3.188538463245
 C         0.432872466742     -1.745990365270      0.333725291022
 C         0.703400388794     -2.936843371778     -0.488992591811
 C         1.112728413825     -2.861259404000     -1.765312092186
 C         1.320258894115     -1.613041706906     -2.437186094001
 C         0.562330322700     -0.456364453868     -2.348327874617
 C        -3.263997276567      1.435040551368     -2.463664818560
 N        -1.136166158745      2.381736185284     -0.583955918642
 C        -1.284357339855      3.798632424567     -0.496741540958
 C        -2.511096035255      4.383426810182     -0.130831392700
 C        -2.643002613901      5.768363608656     -0.169074367050
 C        -1.598172249429      6.585413937140     -0.545355678683
 C        -0.386020557881      6.010814949108     -0.874929409619
 C        -0.207661009385      4.633173201705     -0.857491197105
 C        -3.692619362882      3.585920774501      0.359318329248
 C        -3.930002046770      3.868203118037      1.842402432099
 C         1.170379571923      4.085413342803     -1.130753698476
 C         1.879697543688      4.767174491196     -2.292713543351
 C        -4.967155203808      3.869168236685     -0.430302511227
 C         2.005469910510      4.195473166173      0.138254737802
 C         4.390277522411      0.595455228166      3.707365378122
 C         5.563381423994      0.368530486267     -2.927265471683
 C         3.224384185297     -2.362064392987      2.275510435514
 H         0.947384240769      0.339493558675     -2.985597142472
 H         2.151201253651     -1.574605560702     -3.135633697605
 H         1.435303237589     -3.765944407503     -2.271726234753
 H         0.628893642879     -3.903492021175     -0.005185269915
 H         0.492849838616     -1.941126287616      1.403249753750
 H        -0.917984404175      1.828165406294     -4.473307205733
 H        -1.033257323009      3.374874566878     -3.628594788977
 H         0.442280343982      2.420133006680     -3.511185913492
 H        -3.438729520610      0.828103979991     -3.354793796815
 H        -3.851178712725      1.001961701148     -1.652135070265
 H        -3.641122733494      2.440228399886     -2.664376542334
 H        -3.592188721903      6.211323295683      0.110896573435
 H        -1.721884299976      7.662055183611     -0.571834669702
 H         0.445720396177      6.648655220086     -1.148143767280
 H        -3.445657582573      2.532493982635      0.238853930241
 H        -4.798460556019      3.318330180090      2.211278029048
 H        -3.063825275594      3.587592016481      2.442054972385
 H        -4.119351156401      4.932924744658      2.001616153660
 H        -5.759277274251      3.177057047233     -0.131248717753
 H        -5.332220832105      4.882541207649     -0.244494307294
 H        -4.815675698414      3.761670623938     -1.504461017426
 H         1.067388409006      3.022612683111     -1.366147537199
 H         2.848769372636      4.296536290402     -2.464431944141
 H         1.297936664501      4.709511071016     -3.214985613186
 H         2.072814389271      5.821377380969     -2.083003385969
 H         2.999005686428      3.774661890322     -0.010461422903
 H         2.113982322468      5.243167619019      0.432912372179
 H         1.523690673590      3.670171364175      0.963491241370
 H         5.156524441166      3.266333927802      2.391876346630
 H         6.265042533287      4.024552973649      0.333906109007
 H         5.785345948107      2.887751722925     -1.799416865466
 H         2.579807742301      0.637178532592      2.553443544342
 H         2.252901811022      2.197954683297      4.357038566248
 H         3.655678671289      3.156639786462      3.894696513061
 H         2.219982960378      3.134786606580      2.865490263775
 H         3.893850629087      0.346690226938      4.649186848153
 H         4.790654549762     -0.324951286794      3.287092410992
 H         5.234827721776      1.250308149337      3.939025910308
 H         3.666338709865     -0.142156346089     -2.079919409825
 H         3.196889052506      1.081008603987     -4.141978131930
 H         2.494924432028      1.949439211142     -2.767107309338
 H         3.984357905577      2.528592025886     -3.505786769930
 H         5.377809530576     -0.220749686208     -3.829467766237
 H         6.136409722872      1.248817432159     -3.227364700263
 H         6.194915203215     -0.219972903335     -2.258945646938
 H         3.965789773217     -2.998231199081      2.767258637510
 H         2.941014944844     -1.576072432481      2.974216676718
 H         2.336394801638     -2.968036775015      2.092856848248
 H         6.267432814488     -2.061422859653      1.249830510147
 H         6.149055985337     -0.967073665469     -0.123828022489
 H         5.929290483506     -0.336201994371      1.503918637042
 H         4.754490751163     -1.926577957391     -2.196961153212
 H         4.915416455032     -3.809371623642     -3.745644882591
 H         4.265991917780     -6.084908296242     -3.013514214646
 H         3.474919627024     -6.443293833448     -0.694170026439
 H         3.276144558796     -4.553208570126      0.845603180148
 H        -6.828644629534     -0.297447876825     -0.274870778526
 H        -6.943213282961     -0.745215777456     -2.691892586999
 H        -5.080007671707     -1.899038491973     -3.811159868867
 H        -4.124065929536     -1.541382186134      1.896297033531
 H        -6.070210212816     -1.068033420804      3.217513400757
 H        -6.927829406209     -0.352627233737      1.860949607668
 H        -6.593505307871     -2.087478827682      1.867842455789
 H        -4.330709573875      0.730122492810      2.844100509062
 H        -3.352464642763      0.716525342791      1.374837806434
 H        -5.023579358405      1.288876301192      1.315397038560
 H        -1.944654411652     -2.937896473460     -2.117068881729
 H        -1.483859066509     -2.660640761381     -4.507198548918
 H        -3.063535052982     -1.916549668802     -4.764993309157
 H        -1.850268540178     -1.104736180483     -3.756920717980
 H        -2.510560677285     -4.795574840866     -3.601506677303
 H        -3.745605417540     -4.708973651961     -2.335966282459
 H        -4.096163876103     -4.096164186977     -3.948990392439
 H        -4.183391002629     -5.125400097712      1.785960943267
 H        -4.617195227757     -3.533363605798      2.407328100771
 H        -4.982386516751     -3.960110421507      0.726461600173
 H        -2.763451955857     -5.455726641181     -0.536315888073
 H        -1.171036443757     -4.732785100355     -0.765242080477
 H        -1.498467172601     -5.756793350058      0.641397385310
 H        -2.169743249792     -1.176479277725      2.737125694343
 H        -0.728773965919     -0.677447461526      4.642015952234
 H         0.848613599689     -2.391023254759      5.499027386039
 H         0.944325241926     -4.614770392785      4.420512648879
 H        -0.492547066061     -5.119813289247      2.500518757584

154
3 xyz
 C         1.164480693609     -4.626866247113      1.054533292175
 C         2.191640918156     -3.953614098302      0.388957073008
 C         2.637755505883     -4.490278474282     -0.819821129946
 C         2.085318972601     -5.647539876379     -1.346606791719
 C         1.064894881278     -6.298953511948     -0.669486716335
 C         0.605595784036     -5.784853941318      0.534232335643
 Si        2.998129895016     -2.430827044548      1.143164928067
 C         4.786599831513     -2.857654274367      1.476626510134
 N         2.950840223837     -1.037555829722      0.052567299608
 C         4.167102158459     -0.296839249257     -0.160570700165
 C         4.614608421014      0.642684511783      0.791020821547
 C         5.824519379538      1.294255498227      0.578177686864
 C         6.585977852772      1.060527715955     -0.549143086277
 C         6.131608474259      0.157652219460     -1.489360148067
 C         4.935469896926     -0.531124928223     -1.318277403476
 C         3.847863118866      0.982257348700      2.050255268723
 C         3.576608670878      2.478644345090      2.183839399071
 C         4.538402377565     -1.521940358142     -2.389156036744
 C         4.536434947180     -0.891596134613     -3.781176022820
 Si        1.451209957726     -0.442371285453     -0.598948239416
 Si       -0.039450474928      1.202564341821      0.363208375604
 Br        0.218533943843      1.409904076222      2.588254105695
 Si       -1.350785307602     -0.458195270276     -0.605166061353
 C        -1.016905869216      0.684025293473     -2.067244506718
 Si       -1.505433994869      2.481706358707     -1.755539026744
 C        -1.122862794569      3.626123509795     -3.182256033724
 N        -2.925539297424     -1.161176975775     -0.404190474940
 C        -4.100750256007     -0.465062213386     -0.841299638141
 C        -4.941944930224      0.151163428939      0.105779173787
 C        -6.085281573332      0.800778529729     -0.341215448078
 C        -6.408748712718      0.845080718375     -1.685839995975
 C        -5.590279855272      0.216967364911     -2.603458687506
 C        -4.434464829166     -0.449155609062     -2.205653029029
 C        -4.626437278956      0.115974468748      1.585611722212
 C        -5.865326893492      0.083360541982      2.470937202489
 C        -3.625624554269     -1.188105759754     -3.247857992315
 C        -3.284526466150     -0.322551541872     -4.454776548798
 Si       -3.167415190453     -2.791630409821      0.223343305115
 C        -5.002655837392     -3.110372350815      0.386528215893
 C        -2.348449179963     -2.964324613719      1.904368017946
 C        -2.263968800353     -4.233637993476      2.483442743392
 C        -1.701153305478     -4.418987919948      3.736708686208
 C        -1.205626405956     -3.330139879140      4.441094024810
 C        -1.275187349507     -2.062772090819      3.883706471611
 C        -1.840014653403     -1.886582079982      2.628990961178
 C        -2.493266697337     -4.150013381292     -0.877999167745
 C        -3.718621128656      1.268570070033      1.998742077648
 C        -4.362354205500     -2.451348919926     -3.689650370528
 C         0.044970866396     -1.732450314570     -0.555217721859
 C         0.225000815722     -2.457551186993     -1.847907765758
 C         0.835602236735     -1.794167464559     -2.830603674792
 C         1.269900266994     -0.387890632455     -2.521579151732
 C         0.173598439383      0.622630127817     -2.713361798214
 C        -3.289621946020      2.803143175026     -1.353370369480
 N        -0.440292413821      2.739641880740     -0.357190714899
 C         0.178069101060      3.961895376756      0.043180377614
 C        -0.393339939520      4.741010041924      1.067116969884
 C         0.290949565493      5.862503660527      1.521595420188
 C         1.506791916644      6.234023899350      0.979393877969
 C         2.031539154810      5.501512906621     -0.067876497454
 C         1.380659441491      4.376494506874     -0.562011557176
 C        -1.763556624112      4.442663888884      1.627109367684
 C        -1.818313479443      4.453105135183      3.149693094396
 C         1.972066637549      3.667947641804     -1.759495717052
 C         2.207631410751      4.631710385710     -2.919608394390
 C        -2.776001346043      5.439727062851      1.064030914639
 C         3.256789047714      2.922963589718     -1.433565716664
 C         4.582269661000      0.489900848850      3.296056370598
 C         5.469835632860     -2.732685482957     -2.394054356672
 C         2.103603097834     -2.078255361983      2.742466839874
 H         0.466815692255      1.465757271367     -3.341303695738
 H         2.148255653620     -0.085077761138     -3.083955592712
 H         0.976535786572     -2.210224446232     -3.823040497659
 H        -0.138549378569     -3.468456623443     -1.980291002975
 H        -0.007845434611     -2.361996171647      0.332213422000
 H        -1.962480923237      3.581746825385     -3.881512557110
 H        -1.061237752382      4.652599724897     -2.809244143181
 H        -0.208217462150      3.418310700435     -3.734402473202
 H        -3.930317357164      2.387357360582     -2.134531248574
 H        -3.605872433679      2.371158073559     -0.407681482356
 H        -3.467442498817      3.879751628829     -1.310212720112
 H        -0.141498911433      6.457099422719      2.318369006987
 H         2.032629797361      7.103276805852      1.357589503138
 H         2.968880216192      5.808786528059     -0.518585024872
 H        -2.042271449103      3.445704827405      1.285327763659
 H        -2.810677219208      4.145896661338      3.490045582745
 H        -1.084948650667      3.770879831769      3.579088922343
 H        -1.632054202390      5.452384195579      3.551816516719
 H        -3.793680894754      5.168437000895      1.358088649755
 H        -2.572084052402      6.446101651876      1.440323940842
 H        -2.734313359799      5.483146480616     -0.025380572839
 H         1.242566051642      2.924710406527     -2.077982583872
 H         2.486840744975      4.078145881962     -3.820643176046
 H         1.320238841995      5.225545029619     -3.142173161772
 H         3.024423307893      5.323275102865     -2.698617232799
 H         3.667040600834      2.445253880374     -2.327274597868
 H         4.020799099855      3.594582787830     -1.034273322371
 H         3.088617321067      2.144610286706     -0.691890153389
 H         6.171566322638      2.008686836194      1.315926814017
 H         7.525447333011      1.580994724914     -0.695775838754
 H         6.722894118028     -0.027354942430     -2.379195280615
 H         2.882232939710      0.478985530902      1.999759678523
 H         3.025480676105      2.675144092852      3.105250345594
 H         4.506027796816      3.052042404585      2.223942451968
 H         2.979604889801      2.867993154543      1.359823303800
 H         3.986332696541      0.690748102099      4.190456531547
 H         4.789169662122     -0.580214911640      3.259472702431
 H         5.538486766196      1.007564878249      3.410718636222
 H         3.528067537121     -1.869460842064     -2.166213442009
 H         4.055193671793     -1.558645249645     -4.500926582197
 H         4.014819877616      0.066737253349     -3.797612753443
 H         5.554676583321     -0.710310966770     -4.134379096142
 H         5.149714107438     -3.463064801595     -3.142544658422
 H         6.491544144175     -2.430263056280     -2.637862454002
 H         5.500661577612     -3.228803761211     -1.423970855003
 H         2.105737149000     -2.965537096500      3.381257090958
 H         2.575539894748     -1.267972154276      3.297184718591
 H         1.062424397758     -1.797823515951      2.573730165338
 H         4.822112545231     -3.544529721481      2.326959236333
 H         5.238026833541     -3.369204200513      0.625677264166
 H         5.401688657137     -1.987527619733      1.707223006730
 H         3.427121981548     -3.993519033554     -1.370072075139
 H         2.448743808900     -6.039484698467     -2.290141181518
 H         0.628294219801     -7.203087220771     -1.078752214789
 H        -0.194680788446     -6.282596406333      1.070459383106
 H         0.774288514992     -4.239542560622      1.989496382194
 H        -6.739647773715      1.279618092048      0.376712770439
 H        -7.304667105896      1.359364638272     -2.014223623551
 H        -5.856325888355      0.232715408559     -3.654401716752
 H        -4.072666891503     -0.803716743562      1.779174848727
 H        -5.572869766245     -0.117796392107      3.503955827684
 H        -6.395700695395      1.039054637409      2.466261778298
 H        -6.569292679181     -0.691507051405      2.158912844560
 H        -3.463200972949      1.198796533499      3.058895830564
 H        -2.783736178299      1.262658578401      1.434669852680
 H        -4.211124717240      2.230650298593      1.831493266660
 H        -2.683384584980     -1.494394445008     -2.790073909096
 H        -2.622141956042     -0.868359019559     -5.131251610564
 H        -4.178072014961     -0.046489807707     -5.020497541264
 H        -2.771185533266      0.590394374473     -4.151099354007
 H        -3.755618275541     -3.023830975562     -4.396540843022
 H        -4.597703232741     -3.097904583103     -2.842185794526
 H        -5.304811825600     -2.197254484459     -4.182369824877
 H        -5.132918441395     -4.132854291963      0.753149966940
 H        -5.501047961907     -2.438322446303      1.083520704821
 H        -5.507918442526     -3.031089106153     -0.578788751932
 H        -3.097561705867     -5.051576284259     -0.741706324231
 H        -2.544038021359     -3.878363258877     -1.933467160355
 H        -1.462508695349     -4.404406443770     -0.632797760635
 H        -1.871898405382     -0.886009593788      2.209897616281
 H        -0.877142493654     -1.206687213769      4.416318961356
 H        -0.761608013480     -3.471266667218      5.419959306498
 H        -1.646110202931     -5.413728621521      4.165097954668
 H        -2.641028173010     -5.098764108748      1.945384479839

102
6-17 TS xyz
 C        -3.307632417680     -2.010665877769      0.703179913010
 C        -2.542560551510     -1.351609596722     -0.281445690679
 C        -2.127470626755     -2.070275967665     -1.423440166387
 C        -2.440720000063     -3.421103438334     -1.527204268177
 C        -3.165634095244     -4.075867238119     -0.552717843777
 C        -3.600213359157     -3.361860231400      0.544574050549
 N        -2.215433583175      0.039811456259     -0.148440424008
 Si       -3.382701919463      1.331535535542     -0.498659405652
 C        -2.454036268568      2.632045584967     -1.486942734605
 C        -2.031519258884      2.357764122200     -2.790989742296
 C        -1.280374185579      3.270567371497     -3.512417560613
 C        -0.948580908787      4.494121888540     -2.948044228388
 C        -1.383900653764      4.800714328890     -1.667183884180
 C        -2.127848870150      3.878539755582     -0.948347002683
 C        -1.412681041731     -1.443238335547     -2.598716325116
 C        -2.357563282629     -1.302945220845     -3.790464621591
 C        -3.890930908071     -1.309218432104      1.908751993095
 C        -3.720441232666     -2.108121397838      3.197344446851
 Si       -0.591199113336      0.654969556944      0.036011237812
 C         0.334203485039      0.065561164581      2.227148481615
 C         0.250234558898      1.484744391928      2.045490050171
 C        -0.622527861527      2.264204022096      2.840198538912
 C        -1.469105469579      1.660661917028      3.727612293267
 C        -1.473396545976      0.258381781164      3.852614111045
 C        -0.607653993260     -0.507881330425      3.113355394262
 Si        1.763010626976     -0.968971576154      1.599900968865
 C         1.143116174897     -2.703626875819      1.277730724381
 Si        1.305839616984      0.137282907245     -1.162059181421
 N         2.400329223137     -0.182958911209      0.167497657703
 C         3.806859257775     -0.103296207886     -0.073700737458
 C         4.529949595018      0.999062622097      0.417631879479
 C         5.893036681943      1.073160163310      0.166044721566
 C         6.542753529764      0.088577173085     -0.559151101539
 C         5.825064707045     -0.989204570178     -1.036753498187
 C         4.457504437210     -1.109723936693     -0.804803451958
 C         3.826989249499      2.102061965711      1.172162116817
 C         3.214388864722      3.111233082934      0.203463717548
 C         3.733325231289     -2.317915639117     -1.353033353411
 C         4.303419429979     -3.616844935035     -0.791605168962
 C         3.116186300539     -1.061981275852      2.889835138619
 C         3.739695946156     -2.326632607245     -2.878426194542
 C         4.705213267581      2.806595176554      2.196030094364
 C        -4.018094442796      2.164414251954      1.048422679611
 C        -4.781402565564      0.634067484509     -1.530169075137
 C        -5.379647432873     -1.030106380005      1.699829284917
 C        -0.170062295950     -2.226635834397     -3.006905489479
 H         1.041535396475      1.995866030809      1.512872664491
 H        -0.609534978404      3.342420284514      2.730212270397
 H        -2.133980210922      2.258175724224      4.340767195759
 H         3.464621766276     -0.074083764083      3.196745956596
 H         3.977559631283     -1.615812545001      2.506469494903
 H         2.747720558296     -1.580794239926      3.778900841926
 H         0.324161036901     -2.708956544166      0.554804008908
 H         0.780841474061     -3.161156156451      2.202752570912
 H         1.947456577612     -3.339198205847      0.901009118494
 H         6.459853447226      1.915932253031      0.542478401631
 H         7.607408295151      0.163930031728     -0.748521814886
 H         6.334086131695     -1.760663590811     -1.604345406666
 H         2.691484524514     -2.255144185729     -1.033710462315
 H         4.758765468208     -2.389952974397     -3.268962445824
 H         3.282895324079     -1.416340114007     -3.272505955766
 H         3.179281947192     -3.184635988951     -3.259256942547
 H         5.335975203119     -3.771099767364     -1.114947869420
 H         3.716523989116     -4.472650075241     -1.135421063150
 H         4.298021138440     -3.614465107458      0.300986967848
 H         3.008392836269      1.633181177301      1.722435906721
 H         5.484326807277      3.408456904140      1.721403811483
 H         5.190615046506      2.094152272070      2.867030233958
 H         4.098872599531      3.485545583489      2.800398616851
 H         3.997679943400      3.596983684960     -0.384373493545
 H         2.665332085749      3.887847976429      0.744171233736
 H         2.524648200209      2.634404689082     -0.498344754947
 H        -4.657389223670      1.509179381248      1.639403421286
 H        -4.602651159670      3.048105064316      0.776310995827
 H        -3.188235663975      2.482639374376      1.683188254002
 H        -4.588378571072      0.790795185489     -2.592983880095
 H        -5.715003628070      1.148718200823     -1.288956259727
 H        -4.926849423854     -0.435397919078     -1.367691728778
 H        -2.274684174141      1.404577628236     -3.248599651259
 H        -0.948896495226      3.026883418758     -4.515511945760
 H        -0.355966829298      5.208727391018     -3.507795469311
 H        -1.134316402952      5.758661975867     -1.224477238349
 H        -2.440648727103      4.127148483105      0.059944160560
 H        -2.118441462934     -3.967378614707     -2.406076598193
 H        -3.400367805099     -5.129134199495     -0.653776241737
 H        -4.188510810157     -3.864566765829      1.302890122974
 H        -3.364408955006     -0.360856361316      2.027054148876
 H        -5.929042404381     -1.969911384411      1.597201560513
 H        -5.569881426569     -0.441679806665      0.802785515427
 H        -5.795616238088     -0.490921782288      2.555921451160
 H        -4.338385214148     -3.008804399414      3.196313496696
 H        -4.036547568787     -1.508461449684      4.054339246787
 H        -2.685977811292     -2.415408640458      3.352238475986
 H        -2.144970821652     -0.214990057130      4.557227396179
 H        -0.608455713631     -1.583701632541      3.248918589073
 H         0.486210682268     -2.406956799336     -2.151692959809
 H         0.400207224441     -1.675294527745     -3.756960949072
 H        -0.431943698572     -3.198189485332     -3.433768919091
 H        -1.093710860301     -0.437739972567     -2.316150526259
 H        -2.680611446479     -2.285368891777     -4.144834483281
 H        -1.857667555533     -0.794013229624     -4.619184258547
 H        -3.254615181861     -0.740338799408     -3.528181067476

102
17 xyz
 Si        1.308170297143      0.113812771562     -1.080544612209
 Si       -0.616509638800      0.288293301808      0.271863074063
 Si        1.640651061820     -0.893166394082      1.855670956837
 N         2.282520224430     -0.344064500397      0.286741108572
 N        -2.288097877807      0.176026939437     -0.184050339493
 C        -0.088578312620      1.454138939212      1.677136717457
 C        -1.013803854334      2.259405424221      2.468519414510
 C        -1.820018432051      1.733825844151      3.404448348157
 C        -1.756658292916      0.328923175732      3.734755583590
 C        -0.894455636740     -0.491855165372      3.110432598769
 C         0.000119263571     -0.048348290994      2.047213053891
 C         2.839907121538     -0.450064222656      3.218379655924
 C         1.369663118902     -2.741706115560      1.880352967229
 C         3.706137870100     -0.362253265270      0.097608514842
 C         4.456319556971      0.776647058174      0.444963199266
 C         5.833543901223      0.749908707421      0.270529534486
 C         6.469804849276     -0.366654961486     -0.243074290942
 C         4.339222382971     -1.493340832503     -0.440020756787
 C         5.722191612389     -1.471179289322     -0.599100052364
 C         3.570989445819     -2.706922936691     -0.909101314234
 C         3.529272042272     -2.749067509716     -2.435088656826
 C         4.131503512975     -4.009473713320     -0.349032531656
 C         3.779934315055      2.033919986762      0.938528725163
 C         4.587694453007      2.800009949259      1.976622956886
 C         3.415477373683      2.936069254901     -0.237710016828
 Si       -2.986477523062      1.610847803065     -0.930172621875
 C        -3.805970742394      2.769515448771      0.281809033844
 C        -4.208716350929      1.077279620282     -2.235167464427
 C        -1.555210149128      2.536109073946     -1.724857912125
 C        -1.019651139696      2.114866373206     -2.944950876335
 C         0.062901178092      2.762453422995     -3.520986518862
 C         0.632988189448      3.855298857389     -2.886526811983
 C         0.111387211681      4.299193946894     -1.679614694241
 C        -0.970727684820      3.646904409676     -1.110559828265
 C        -2.913035234069     -1.108936021739     -0.306886375609
 C        -2.504857978667     -2.006344515761     -1.314455627572
 C        -3.123332596644     -3.248088728045     -1.410854401280
 C        -4.145295654963     -3.613526090434     -0.557913538102
 C        -4.557501590091     -2.722192078463      0.412638136739
 C        -3.959457078569     -1.475079590887      0.561195881411
 C        -4.492550660178     -0.554756545847      1.633451561623
 C        -5.862354088663     -0.004459929983      1.238393224318
 C        -4.596856131026     -1.250026761310      2.987392363768
 H         0.849989281582      1.959723661741      1.459228653278
 H        -1.007297526080      3.331390008397      2.296793333630
 H        -2.490067156220      2.376631792101      3.964287628767
 H         2.895063820577      0.626996511162      3.384166781723
 H         3.847235831495     -0.816229175038      3.006639739280
 H         2.498665459918     -0.911052406346      4.149568749864
 H         0.657732389542     -3.056046161240      1.113790305192
 H         0.968544726245     -3.042218584325      2.852368087109
 H         2.302523110496     -3.287828796169      1.731447831378
 H         6.420585921491      1.620174037408      0.538104479550
 H         7.546118793052     -0.370471379241     -0.371617977186
 H         6.219280005283     -2.339135715604     -1.017476807465
 H         2.544634045360     -2.607953648411     -0.554574806464
 H         4.537971888753     -2.837737715258     -2.847547203561
 H         3.082848030340     -1.837155713643     -2.838576524703
 H         2.944476294791     -3.605195249899     -2.782101452224
 H         5.123025768451     -4.227693286399     -0.753245107024
 H         3.479718899374     -4.846170778073     -0.612454547825
 H         4.220407871828     -3.974906741181      0.738916673479
 H         2.847172069282      1.729533752281      1.414917815379
 H         5.484214775530      3.252422593321      1.545626721657
 H         4.898678820020      2.152628772600      2.799360467059
 H         3.985707511863      3.612646195304      2.390504618692
 H         4.316976187307      3.263768064045     -0.762753868424
 H         2.873525886788      3.822059815180      0.104040435433
 H         2.785240428971      2.417050057311     -0.966639514219
 H        -4.737516859569      2.355974565675      0.668359054526
 H        -4.038203722826      3.714608612539     -0.217741153556
 H        -3.158157712072      2.975095252250      1.135053758415
 H        -4.760960718997      1.948504815466     -2.596641059697
 H        -4.926057209792      0.353856394537     -1.842400726264
 H        -3.712950121411      0.616292575433     -3.090579700464
 H        -1.448735868445      1.259976934545     -3.457763986907
 H         0.467948030345      2.407483348911     -4.461556186739
 H         1.484632801457      4.358760767114     -3.329574459205
 H         0.552372553039      5.154810109567     -1.180281095397
 H        -1.362606945674      4.003575141981     -0.164248282147
 H        -2.801019520797     -3.938123112710     -2.182974502950
 H        -4.620682050346     -4.583041618486     -0.652287474264
 H        -5.365768987395     -2.999858064394      1.079354317750
 H        -3.791139453549      0.275535157849      1.734107418290
 H        -6.595969714529     -0.813214282913      1.178692939818
 H        -5.843057136747      0.488797766907      0.265612538758
 H        -6.218328765379      0.716321223530      1.979845086914
 H        -5.382532703735     -2.009807406918      2.987931222255
 H        -4.846483781080     -0.523854228039      3.765086479512
 H        -3.657427683890     -1.731447482528      3.258425157499
 H        -2.382956494169     -0.052029857827      4.531415326609
 H        -0.829939248939     -1.530321080105      3.421519993887
 C        -1.422963160823     -1.687990405165     -2.321256878944
 C        -0.208695324181     -2.589694824386     -2.128298260582
 H         0.194086160085     -2.497131361457     -1.115003179895
 H         0.581031829434     -2.339351612371     -2.839839412902
 H        -0.473213321749     -3.640604870181     -2.272991921626
 C        -1.923913120913     -1.781884320432     -3.759482727160
 H        -1.105293986535     -0.654480464621     -2.161163356724
 H        -2.182601576147     -2.809533933451     -4.025926828053
 H        -1.147180673969     -1.446748514767     -4.451879400569
 H        -2.813620545765     -1.169776777691     -3.916187238734

102
17-18 TS xyz
 C         0.000000000000      0.000000000000      0.000000000000
 C         0.000000000000      0.000000000000      1.407644000000
 C         1.226410473302      0.000000000000      2.100666214110
 C         2.415571832599     -0.029003977485      1.380654855199
 C         2.420457288151     -0.030897887196     -0.000095202932
 C         1.215862578679     -0.009270007984     -0.675365583134
 N        -1.239048779941      0.040518690984      2.126113487712
 Si       -1.998185706817      1.588712708511      2.486485983814
 C        -2.399933884398      1.584754709708      4.326035956396
 C        -1.446178525083      1.981670115804      5.267862230691
 C        -1.716664264028      1.954630185858      6.627393382852
 C        -2.953733509219      1.521720107965      7.078763765566
 C        -3.918435892570      1.126074947857      6.164100885090
 C        -3.643548511346      1.163842389851      4.804956539683
 C         1.313727453318      0.027317946805      3.609049092828
 C         2.198526289288      1.153906330787      4.132079429374
 C        -1.272122356354      0.034800068999     -0.813172215924
 C        -1.284193840471     -1.038030413785     -1.897608785127
 Si       -1.757735109926     -1.305741034370      3.094847687170
 C        -1.992316853330     -2.998388428909      2.418284699233
 C        -2.275317065441     -3.346870298135      1.080034492700
 C        -3.149939102445     -2.707610982606      0.238633468507
 C        -4.182985634630     -1.858348788810      0.681446257973
 C        -4.441554816868     -1.600598364311      2.005020746504
 C        -3.548072955459     -1.737979525539      3.082680893623
 Si       -1.156800617373     -1.682683795858      5.384482953814
 N        -1.367918273258     -3.400051352434      5.202394970974
 C        -1.410859576635     -4.190421029608      6.402769420424
 C        -2.662219230394     -4.473896341098      6.980935723441
 C        -2.707358140376     -5.254762757182      8.128303757500
 C        -1.550186389082     -5.744238271785      8.708167554191
 C        -0.326529535054     -5.440163019867      8.145595166626
 C        -0.229747818310     -4.663340662530      6.994353830371
 C        -3.935567420502     -3.887416091109      6.416182507662
 C        -4.243054682481     -2.553240002265      7.091801883646
 C         1.139608112185     -4.298019301759      6.470926979602
 C         2.069511721532     -5.499384494539      6.346046659059
 Si       -1.487132052312     -4.284023373075      3.659503200677
 C         0.161650679204     -5.016810189012      3.164649047372
 C        -2.715951594929     -5.685046915685      3.770534549500
 C         1.767060334659     -3.224013104577      7.357810584055
 C        -5.133316604730     -4.823269140801      6.502256018747
 C        -3.587025766144      1.855048576451      1.547454068614
 C        -0.782823341292      2.955202069531      2.119614658793
 C        -1.481172546832      1.407432835611     -1.449961636667
 C         1.799356744984     -1.313965908143      4.146550744118
 H        -4.004387163333     -1.956595851977      4.049066365056
 H        -5.467817714987     -1.341862005488      2.261841673746
 H        -4.953158958192     -1.604670898273     -0.040051173744
 H        -3.743852075551     -5.326273420654      3.834204249331
 H        -2.516752661704     -6.331678173246      4.628223557505
 H        -2.633281608598     -6.291859821666      2.864169537413
 H         0.945988822455     -4.262331130888      3.081890090636
 H         0.055902372076     -5.493010541146      2.185360089407
 H         0.489929270129     -5.782726175742      3.870304594390
 H        -3.665755700746     -5.481399021624      8.579830627068
 H        -1.603896741558     -6.354136253982      9.602660484652
 H         0.580355120254     -5.807718511728      8.612082294136
 H         1.011406757730     -3.872229308936      5.475476790369
 H         1.898264667994     -3.595621341333      8.377707667017
 H         1.132152021839     -2.335837426623      7.406399608598
 H         2.748600934241     -2.930881098174      6.975364641895
 H         2.336981183342     -5.906089321640      7.324361126006
 H         2.998339577905     -5.206547569099      5.850404960300
 H         1.613901744608     -6.304618816885      5.766432334178
 H        -3.757627177022     -3.682843554300      5.359617410124
 H        -5.458874515474     -4.977185178684      7.533963385949
 H        -4.910085726804     -5.800449818311      6.069383465283
 H        -5.979605473508     -4.395325990459      5.959227112449
 H        -4.418584469238     -2.696412732968      8.161561202197
 H        -5.134937748190     -2.093640368274      6.656122849675
 H        -3.412334046731     -1.848053305167      6.989850123796
 H        -3.406874002595      1.942904043934      0.475120959856
 H        -4.070795646514      2.774293628757      1.889739020340
 H        -4.276374657119      1.022492263890      1.696156415539
 H        -1.258294140139      3.922639820256      2.300934314592
 H        -0.446430584422      2.926586148867      1.081888308844
 H         0.106456745547      2.891491755606      2.748022768922
 H        -0.470602842203      2.322703314168      4.937776704520
 H        -0.957171870182      2.263606507056      7.336478800125
 H        -3.165157628223      1.488990177012      8.141374470330
 H        -4.888510583060      0.788072647169      6.510945369851
 H        -4.410729278935      0.853708271904      4.103877217592
 H         3.357857556718     -0.038025509023      1.917456937992
 H         3.356601183818     -0.044749537749     -0.546342404377
 H         1.214632510721     -0.003701089387     -1.759371580590
 H        -2.100908880860     -0.165844527307     -0.132339784342
 H        -0.676196384217      1.631823487621     -2.155452405112
 H        -1.498314045171      2.206912688381     -0.708280803959
 H        -2.426059748994      1.435745303305     -1.999856828547
 H        -0.558458166989     -0.819962410278     -2.685486108930
 H        -2.269901468834     -1.087363987135     -2.367180187529
 H        -1.053366274969     -2.019743181821     -1.483818763855
 H        -3.208850027290     -3.055583096335     -0.786913055292
 H        -1.843668611475     -4.275258366172      0.704758034558
 H         1.142444027583     -2.127373122960      3.823513381040
 H         1.840520536908     -1.308198860056      5.238126644401
 H         2.800071179899     -1.547111662648      3.772420522173
 H         0.307954034461      0.203689474431      4.000076047224
 H         3.246708035865      1.000210271383      3.864749815849
 H         2.140075625482      1.200591050310      5.222569648346
 H         1.897170240883      2.123133541244      3.730317056169

102
18 xyz
 C         0.000000000000      0.000000000000      0.000000000000
 C         0.000000000000      0.000000000000      1.409060000000
 C         1.227106474155      0.000000000000      2.101119870486
 C         2.415317750073      0.025007458778      1.378567914769
 C         2.418956813571      0.043176163501     -0.002227762290
 C         1.214094434037      0.026564139563     -0.677631019877
 N        -1.241952396200      0.007197321148      2.126089227554
 Si       -2.014281054632      1.538751885918      2.483700314634
 C        -2.480781194053      1.645920659085      4.304168353063
 C        -2.002144201179      0.785953792064      5.291946977192
 C        -2.370676008090      0.926136992649      6.621575069348
 C        -3.230186953965      1.947173036152      6.997389041817
 C        -3.718977386101      2.819004514780      6.035027916073
 C        -3.349148943117      2.664539307061      4.707634119220
 C         1.316202997454     -0.053716007965      3.608181176448
 C         2.017384659203      1.160262938905      4.208040293594
 C        -1.274335709229     -0.001600602644     -0.812686518589
 C        -1.269764962916     -1.083642996724     -1.887808137426
 Si       -1.884891495051     -1.543966907754      2.627403462644
 C        -2.015004824254     -2.825221964208      1.284156736424
 C        -2.981864534994     -2.915297351668      0.349722546418
 C        -4.142627071846     -2.081768242618      0.163379097123
 C        -4.874659533685     -1.405633858120      1.078606941674
 C        -4.729862993731     -1.298547606063      2.509508228534
 C        -3.617980589681     -1.332813337365      3.268363598975
 Si       -0.822151374988     -2.861176183023      4.362373712349
 N        -0.647996808116     -4.236627537492      3.314706482313
 C        -0.471744025449     -5.529242664947      3.906106048454
 C        -1.620834813215     -6.289457020008      4.190802031005
 C        -1.460815151825     -7.543484958505      4.765046360077
 C        -0.202429650063     -8.044173828302      5.054230821697
 C         0.916767971839     -7.287591543518      4.766565425239
 C         0.806519534286     -6.026628974883      4.187532217342
 C        -3.004270602629     -5.738495874815      3.921875511199
 C        -3.531534032720     -4.996329292671      5.147118111893
 C         2.052606118802     -5.218154765571      3.917613855549
 C         3.080522881250     -5.989140368439      3.097853129024
 Si       -0.732541302940     -4.143318420162      1.536614157926
 C         0.908539064578     -3.624827915557      0.811488711743
 C        -1.208259489423     -5.797451276217      0.814986299218
 C         2.655568257796     -4.709222793340      5.223896977495
 C        -4.002557677651     -6.794814190127      3.467649592210
 C        -3.586914464659      1.853939966142      1.509744325283
 C        -0.804422594746      2.910920136501      2.098384628144
 C        -1.520607143215      1.361563428325     -1.455907846517
 C         2.014166922987     -1.330414180388      4.061381997017
 H        -3.774962795564     -1.252968434074      4.342265404523
 H        -5.678736539319     -1.129232821725      3.020344389213
 H        -5.786733817618     -0.953648560612      0.696002715951
 H        -2.203019344509     -6.116734402216      1.128412161564
 H        -0.495061757542     -6.569848685956      1.112893830966
 H        -1.197214420208     -5.737536265949     -0.277322958291
 H         1.247838521512     -2.664529932307      1.206321410635
 H         0.802426625694     -3.507234875084     -0.270833808279
 H         1.685842547875     -4.371095731594      0.991417426797
 H        -2.335398800874     -8.141677261481      4.991350334072
 H        -0.097169358929     -9.025042806286      5.503506317646
 H         1.900978308466     -7.680098916812      4.997371798973
 H         1.754981206740     -4.347581270200      3.332416207258
 H         2.966711510859     -5.542954342091      5.859187624927
 H         1.927953046487     -4.116393264683      5.782792612505
 H         3.532325398740     -4.085875221222      5.028786659709
 H         3.474937771881     -6.847049760631      3.647968658047
 H         3.925865528840     -5.343868985388      2.845459704771
 H         2.647339928252     -6.363891626797      2.167419754055
 H        -2.918238945963     -5.004761120891      3.116592417856
 H        -4.251183518855     -7.494479974486      4.269514429959
 H        -3.619243913107     -7.374787096642      2.624996770140
 H        -4.934148323846     -6.315750277381      3.157320213925
 H        -3.640747192676     -5.679899109596      5.993576833100
 H        -4.503515257207     -4.542237515854      4.937675725789
 H        -2.844518667143     -4.203284425378      5.463208905753
 H        -3.502539968027      1.509949950111      0.478371949647
 H        -3.799441254021      2.926608523179      1.484075071495
 H        -4.437819783006      1.349291703270      1.967078821743
 H        -1.280897957081      3.871583020212      2.312641282295
 H        -0.493734175756      2.909137903134      1.052024193533
 H         0.094708681705      2.840287879301      2.709899453944
 H        -1.337367573584     -0.029551205220      5.028643474396
 H        -1.986826435486      0.233046207624      7.361884725429
 H        -3.520933695138      2.061866994013      8.035500550612
 H        -4.393894703934      3.618793300575      6.319326966902
 H        -3.753381626692      3.352232495557      3.970739591691
 H         3.358081481111      0.029808633928      1.914762493163
 H         3.354711137928      0.065658174110     -0.548775981673
 H         1.212366232370      0.035337571173     -1.761752142806
 H        -2.097846338451     -0.213237481869     -0.129325055720
 H        -0.716497758942      1.609410952080     -2.154244326716
 H        -1.572446665691      2.159625393308     -0.714685697276
 H        -2.460889714830      1.358477959870     -2.014394744305
 H        -0.543386640232     -0.866230864276     -2.674920359548
 H        -2.252999987100     -1.147164346098     -2.361374588147
 H        -1.031318537865     -2.060156197213     -1.466263179079
 H        -4.558181466720     -2.104188484631     -0.841537558471
 H        -2.926483013353     -3.720883622019     -0.388379934330
 H         1.540058266824     -2.219123773037      3.630477238041
 H         1.994668798723     -1.426780991120      5.148500012213
 H         3.058297336477     -1.349892697208      3.736628103781
 H         0.296705759225     -0.069900048954      3.992113741171
 H         3.053273938177      1.227885107250      3.865705260166
 H         2.029969469932      1.087329452442      5.298335167243
 H         1.517427117990      2.091438653155      3.941378060046

154
10-19 TS xyz
 C         1.934491956641      4.398188298987     -0.166296752365
 C         0.635750856748      4.448762652717     -0.668818116944
 C         0.479295249329      4.703258082210     -2.033758262680
 C         1.574844482200      4.870767107473     -2.865125366208
 C         2.859760156174      4.797380690736     -2.343873919739
 C         3.038351650812      4.568257001330     -0.988629456843
 Si       -0.840163953175      4.206524323831      0.459694056555
 C        -2.081683575351      5.530257763046      0.017782492004
 N        -1.605813398723      2.605333346190      0.189176148528
 C        -3.000418052524      2.594457157598     -0.143729471754
 C        -3.418920755564      2.528983023642     -1.484324814606
 C        -4.783423056725      2.525995473309     -1.757911433576
 C        -5.722997355079      2.627376301386     -0.751528345652
 C        -5.299742141587      2.727240242973      0.560279994265
 C        -3.951076175969      2.701932914922      0.892211840872
 C        -2.458216045735      2.527575414183     -2.651419637793
 C        -2.565817062638      1.263598401603     -3.494670603017
 C        -3.573456830992      2.779856022178      2.356785093081
 C        -3.876437728345      4.151503028589      2.956643523078
 Si       -0.558420739919      1.230948721394      0.371586103164
 Si       -1.056472146675     -0.920866740140     -0.983882396532
 N        -1.964002447667     -2.191087078462     -0.138303932939
 Si       -3.316497164936     -1.975461265685      0.953413695820
 C        -4.288557725815     -3.566421361398      1.127952190908
 Si        1.247924206106     -0.363307603601     -0.453363364941
 Br        1.236747790699      1.253777334666     -2.071852933575
 N         2.911084932202     -0.751828442918     -0.240108229341
 Si        4.382441828583      0.204855320207     -0.568382273369
 C         5.858413379765     -0.912801005345     -0.299776547906
 C         3.146642006451     -2.133944330533      0.112641062761
 C         3.583932923511     -2.461124434943      1.409716482439
 C         3.899550805726     -3.783077174305      1.687286297836
 C         3.776154909676     -4.768452152487      0.721248777760
 C         3.321988182847     -4.437862141423     -0.538807527761
 C         2.999673418143     -3.123597363643     -0.870963386281
 C         3.724074448228     -1.394915856489      2.470888338475
 C         4.742073407605     -1.726944974141      3.551544918579
 C         2.566352860294     -2.823414513602     -2.288846968284
 C         3.752228326435     -2.922907645021     -3.245629187393
 C         4.504371700600      1.629076804784      0.646782950058
 C         3.521881958035      1.936889106994      1.585924154973
 C         3.707114910662      2.953289589709      2.511841997019
 C         4.876628504659      3.697769201404      2.504754595975
 C         5.862065023674      3.418513191261      1.567772531636
 C         5.675373077774      2.392595004152      0.654427475372
 C         4.519039849471      0.858797376833     -2.315396771827
 C         1.418807302923     -3.714796985784     -2.743902357840
 C         2.380450290416     -1.047408570881      3.102238317769
 C        -1.834091930867     -3.486766292607     -0.741894729373
 C        -1.284741585442     -4.541683933579      0.015373099044
 C        -1.097324558630     -5.776348189195     -0.591296302002
 C        -1.456043459380     -5.991709836418     -1.911059654258
 C        -2.052422685837     -4.972462114555     -2.624472115259
 C        -2.268358327729     -3.718083482962     -2.059667159929
 C        -0.921512978783     -4.342786546927      1.469147211045
 C        -0.939582909367     -5.625383179465      2.287912784959
 C        -3.021214306617     -2.691506454019     -2.877172222970
 C        -2.308912489709     -2.360761532125     -4.182690125133
 C         0.414881652480     -3.638832248187      1.618567720450
 C        -4.456480718434     -3.146842336864     -3.130700328206
 C        -2.683120746785      3.752188028486     -3.538060966722
 C        -4.276287493938      1.705941796357      3.178237097224
 C        -4.495481008437     -0.718485824866      0.243763482046
 C        -2.688532323697     -1.446514320013      2.644989793634
 C        -1.457751326657     -0.811398676808      2.814088587158
 C        -1.033296592546     -0.364041537577      4.056302756931
 C        -1.828280482041     -0.574575904601      5.172917730674
 C        -3.039609297818     -1.238008600674      5.037562165684
 C        -3.463228631848     -1.662375078545      3.787234255566
 C        -0.260902072960      4.349316910285      2.230782688392
 H        -0.076680829222      0.136423561724      4.150489581455
 H        -1.500489121837     -0.231997969414      6.147910724920
 H        -3.759503569812     -4.352302618848      1.666920710547
 H        -4.554216077845     -3.956078393107      0.142730689693
 H        -5.221064709111     -3.355092064013      1.659679814319
 H        -4.005261105459      0.217350551614     -0.025457954724
 H        -5.298953805452     -0.481472639449      0.945294619741
 H        -4.950738482539     -1.130468274231     -0.661472810316
 H        -0.668281127434     -6.589765398965     -0.019732018878
 H        -1.292741636406     -6.959826990652     -2.370684678959
 H        -2.373973709684     -5.152136781474     -3.644545991048
 H        -3.075506576383     -1.769292214842     -2.293909819470
 H        -2.208672287885     -3.244624793484     -4.817997244882
 H        -1.311431871591     -1.964635859988     -3.980805172702
 H        -2.868766759609     -1.608056054920     -4.743527724973
 H        -4.484532436972     -4.058449575274     -3.733310876966
 H        -5.011720872379     -2.372625601897     -3.666990469631
 H        -4.979413298721     -3.353794586906     -2.194152423061
 H        -1.670006189898     -3.681222715430      1.909824821235
 H        -0.114974836121     -6.291486209955      2.020046109238
 H        -1.874549772580     -6.176863617570      2.161605025955
 H        -0.827019930981     -5.383493704088      3.347292660060
 H         1.220716680951     -4.240732321116      1.198426126936
 H         0.633076627017     -3.456136624670      2.672484780621
 H         0.406574761877     -2.677676186843      1.104100096324
 H        -1.100514258708      4.358998530339      2.926871202587
 H         0.308853645327      5.271773368129      2.370689101219
 H         0.381021815858      3.503284070172      2.488075832971
 H        -1.699959413411      6.493585687106      0.367799507703
 H        -3.070237428587      5.368336679566      0.444909658716
 H        -2.200618012972      5.600125092618     -1.064554262072
 H        -0.512558249497      4.766592485966     -2.464309076229
 H         1.426983755270      5.058560799443     -3.922935034464
 H         3.718518298014      4.924680929911     -2.993780539105
 H         4.034547781509      4.509218041674     -0.566098166951
 H         2.098122988795      4.209522835241      0.885884739368
 H        -5.112086255708      2.461446428816     -2.789175929997
 H        -6.780785365519      2.632473958522     -0.987866609460
 H        -6.035410419138      2.810734679981      1.352286093347
 H        -2.499990542220      2.598090615846      2.434121211958
 H        -4.944011800551      4.375745297189      2.882867102012
 H        -3.334587624472      4.956344648779      2.460431333891
 H        -3.606653315434      4.167121609738      4.016188153296
 H        -5.353980000807      1.882654576249      3.228346109357
 H        -3.893094586288      1.701124747066      4.200960834368
 H        -4.113829405817      0.716054304257      2.759181182295
 H         4.114754870197      0.157089995664     -3.047250600757
 H         5.581442492810      0.999341213379     -2.538024434715
 H         4.012129378114      1.814819738839     -2.438811499923
 H         5.830792594790     -1.780476145989     -0.962521548572
 H         5.943252693531     -1.275440088255      0.724172044375
 H         6.762393645689     -0.342066900272     -0.531562550426
 H         2.586575602532      1.386248532499      1.594139474847
 H         6.463053850018      2.185000661753     -0.064314756244
 H         6.778566798016      3.997685600948      1.553436526441
 H         5.021010062670      4.494148639919      3.225967271374
 H         2.928925896448      3.171600852642      3.235446214326
 H         3.217529330887     -5.211558289606     -1.290406409618
 H         4.028061912080     -5.795887460731      0.957824811606
 H         4.250717343435     -4.050579152028      2.675787560840
 H         4.079407500982     -0.489822146838      1.975567475266
 H         4.402278146943     -2.540344958293      4.198047800413
 H         4.899238721356     -0.852264024422      4.186498950176
 H         5.706562947116     -2.013550314216      3.125918790976
 H         1.977766776769     -1.896419119744      3.658410036560
 H         1.639436267295     -0.764604330548      2.350835308555
 H         2.495794579622     -0.208168712651      3.793313357120
 H         2.205268327835     -1.791864755989     -2.334318311782
 H         4.151603685417     -3.940605977600     -3.260661129465
 H         4.563730950116     -2.252548360221     -2.955065884438
 H         3.445195404417     -2.665506388405     -4.262410555070
 H         1.721413407903     -4.762196661365     -2.814586848910
 H         1.072125284181     -3.404024574266     -3.731976685470
 H         0.572186887989     -3.656415811539     -2.059609371153
 H        -2.309842993769      0.376274940298     -2.911352989389
 H        -1.872403423796      1.309372779028     -4.338239989522
 H        -3.576027773232      1.136281506032     -3.893882657652
 H        -1.443538002264      2.574103148876     -2.252085508368
 H        -3.646764669630      3.692436190849     -4.050209901105
 H        -1.905801652064      3.814611264648     -4.304037006787
 H        -2.679815624223      4.681631811468     -2.965462315545
 H        -3.659327177973     -1.418584001929      5.908923542223
 H        -4.420015259375     -2.168272811482      3.702113843486
 H        -0.795329289939     -0.699480187289      1.957780955628

154
19 xyz
 C         4.169179491484      0.425111664113     -0.931426536880
 C         4.548043875452      1.490085461965     -0.115363523690
 C         5.819077991467      2.035307372125     -0.310550354166
 C         6.669410894363      1.544579807055     -1.291121482922
 C         6.257863320251      0.501856978567     -2.107398718231
 C         5.003465030945     -0.060143613275     -1.923371624909
 Si        3.361648700915      2.205609225175      1.146785975735
 C         3.940631706105      3.934115934464      1.545746057193
 N         1.724598891925      2.268175171649      0.465678254916
 C         1.293709072587      3.527417902952     -0.088310048462
 C         1.427078095543      3.781165991450     -1.461258371145
 C         1.009909917050      5.016811966353     -1.948503506961
 C         0.476576479035      5.975967403696     -1.111202544484
 C         0.349692906787      5.711502624980      0.242146447368
 C         0.749856938724      4.494385199694      0.777482325452
 C         2.002282045492      2.771218096006     -2.425877271402
 C         0.992948029887      2.391494529989     -3.502290929742
 C         0.562113014339      4.207512743695      2.249828068285
 C         0.707062753161      5.437299066572      3.135166651343
 Si        0.688946295736      0.916263523611      0.182641993191
 Si       -1.254420476090      0.164030257491     -0.333928668620
 N        -2.832994099997      0.551526256517     -0.934237608724
 Si       -3.512394969042      2.177931413781     -0.745100973967
 C        -5.109160433155      2.273118416514     -1.705698542494
 Si        0.487109466378     -1.302071090731     -0.301478557013
 Br        1.561654297618     -1.899450992702     -2.232220793078
 N         0.588517741643     -2.749982226767      0.646522109656
 Si        1.908131951837     -3.942818556851      0.613904702794
 C         1.748815572711     -4.988542627826      2.154212249730
 C        -0.506134849393     -3.040997235674      1.534451858518
 C        -0.586844646426     -2.447621473353      2.807660623599
 C        -1.612936985669     -2.837843377387      3.662464909970
 C        -2.544345871829     -3.787194437751      3.289907214709
 C        -2.473551994110     -4.343380592352      2.027386509776
 C        -1.475372249292     -3.979119622484      1.131872928750
 C         0.391364649748     -1.404787778736      3.301459805535
 C         1.220483753911     -1.898207849204      4.484135938981
 C        -1.481058050215     -4.594537578465     -0.249090611326
 C        -1.528877617145     -6.118185881612     -0.200919611076
 C         3.570815100866     -3.076998570498      0.660604898246
 C         3.932784284553     -2.299267204778      1.761760380648
 C         5.202608164232     -1.754140052047      1.875096142389
 C         6.145350570800     -1.982650287534      0.885445598404
 C         5.808536375482     -2.753907309803     -0.216030274931
 C         4.535092238574     -3.290302047316     -0.326065555611
 C         1.913553648485     -5.145407508951     -0.821323569278
 C        -2.633493474356     -4.050176994610     -1.084656584213
 C        -0.323347180293     -0.112853291911      3.685193567719
 C        -3.566201452613     -0.431810201332     -1.688487844572
 C        -4.706634486966     -1.032510592852     -1.124846257880
 C        -5.419032980334     -1.954914955601     -1.879794945255
 C        -5.018559323255     -2.298592959985     -3.157609609393
 C        -3.893882397699     -1.709052473495     -3.699395108159
 C        -3.153513256742     -0.768329794582     -2.989518723659
 C        -5.137258273856     -0.723344273416      0.287879041885
 C        -6.640375791375     -0.809352911350      0.510776510279
 C        -1.977208510907     -0.100482340472     -3.664293184247
 C        -1.188288341340     -1.037311305061     -4.569150438884
 C        -4.399098891714     -1.618496442187      1.276184711576
 C        -2.444837416083      1.120542705924     -4.452915087685
 C         3.310148237842      3.263464326501     -3.035731790677
 C        -0.778109812187      3.526888315947      2.492796805105
 C        -2.305800926193      3.461885992045     -1.349815482344
 C        -3.857176336166      2.544348296905      1.066636922973
 C        -3.523700738618      1.678950544435      2.107416598040
 C        -3.782976876553      2.004369185045      3.429773562389
 C        -4.386743795811      3.213294069212      3.740268154310
 C        -4.726343700332      4.092544248735      2.721817118930
 C        -4.462002451657      3.758353095976      1.402282468011
 C         3.278665476430      1.161040647058      2.687684976041
 H        -3.506094847501      1.313128524786      4.218019030153
 H        -4.591248195148      3.471794690147      4.773093316661
 H        -5.871642365405      1.609253827421     -1.296826724888
 H        -4.966677464158      2.015578374735     -2.756820616472
 H        -5.490852555051      3.296785331390     -1.656316839606
 H        -1.357249739652      3.410220944344     -0.812199566071
 H        -2.715141780635      4.461894803114     -1.181818582064
 H        -2.092636157917      3.357448392157     -2.414961762804
 H        -6.300753630611     -2.418952201054     -1.455446147087
 H        -5.582623822216     -3.026479978325     -3.729527525557
 H        -3.582841000201     -1.978406405914     -4.701115735421
 H        -1.287440969422      0.246391591352     -2.887887916425
 H        -1.745157761023     -1.290373985893     -5.475145448168
 H        -0.923954386567     -1.962426155935     -4.055706804757
 H        -0.261176261944     -0.552586253557     -4.881739510918
 H        -3.136662069971      0.816752309664     -5.243554089221
 H        -1.596365128361      1.628282579996     -4.917947568647
 H        -2.962582823534      1.838783999556     -3.816749535603
 H        -4.849327111741      0.304505384306      0.506290948038
 H        -7.003758344377     -1.839385579407      0.468320921840
 H        -7.194299087776     -0.226080652143     -0.228691627875
 H        -6.885613461962     -0.421223739638      1.501984526710
 H        -4.677450721651     -2.663742114517      1.126019905622
 H        -4.644674529251     -1.346539221646      2.305819320309
 H        -3.314282245888     -1.556100598467      1.160946051138
 H         2.624620553484      1.623110916115      3.431068882221
 H         4.273666072811      1.047000922944      3.123850510431
 H         2.897160218080      0.163403496304      2.465872809476
 H         4.954255966532      3.883324756623      1.953208591531
 H         3.312786725611      4.421607043013      2.291188570685
 H         3.964005943693      4.564348618145      0.654577603452
 H         6.152765317318      2.868693192917      0.298382981872
 H         7.649651626474      1.987841890969     -1.427585373341
 H         6.914899938614      0.127064794052     -2.884363623809
 H         4.669083555167     -0.881713145275     -2.545556494643
 H         3.196953603719     -0.039990636018     -0.807897973177
 H         1.108221607093      5.225066212638     -3.008140996849
 H         0.157519989081      6.932033795531     -1.510355529236
 H        -0.070222959588      6.467598799310      0.894051607632
 H         1.334712645166      3.494578814499      2.544456757037
 H        -0.125474295064      6.132561436342      3.001955661833
 H         1.633259772129      5.980253755241      2.932062622531
 H         0.708344585192      5.138771813249      4.186101915221
 H        -1.607283422494      4.176937379874      2.204230510301
 H        -0.899929397951      3.269496187705      3.547554544130
 H        -0.865424199219      2.605335653427      1.915514173294
 H         1.067102014778     -5.830027572824     -0.765786043309
 H         2.822596427937     -5.749776366236     -0.741212914514
 H         1.905914490542     -4.664013719144     -1.798031412259
 H         0.794336735629     -5.517854353257      2.185329260204
 H         1.835572190865     -4.410077223846      3.073014610946
 H         2.553593585209     -5.729008033607      2.145584158420
 H         3.214148259361     -2.125565888194      2.555674587910
 H         4.286594185429     -3.881272692643     -1.200668290163
 H         6.538155436429     -2.926815237951     -0.999059499900
 H         7.135771857094     -1.549797147494      0.965198440005
 H         5.457630811867     -1.151118555270      2.738856376824
 H        -3.216385720794     -5.071823256447      1.722079384350
 H        -3.330127128247     -4.082425428460      3.975808302579
 H        -1.674942911140     -2.389590178247      4.647963956374
 H         1.067471867972     -1.176254771296      2.474556942391
 H         0.582012473746     -2.118471927187      5.343568359042
 H         1.936239704829     -1.130173298473      4.790138981523
 H         1.778432629657     -2.805437854874      4.251023895114
 H        -0.982222897630     -0.265320007646      4.544255874856
 H        -0.918245366847      0.266056571044      2.854827894225
 H         0.402551353681      0.657088088228      3.958776820578
 H        -0.558329893254     -4.299918729270     -0.748164176845
 H        -2.484883075938     -6.475208561080      0.190307289145
 H        -0.740146026774     -6.530243008854      0.432461831554
 H        -1.412807123565     -6.532792390631     -1.205607060979
 H        -3.598958205247     -4.299764846189     -0.637543937431
 H        -2.610804331540     -4.472837315941     -2.092002426578
 H        -2.585306369498     -2.964577654455     -1.177228398728
 H         0.073366411192      2.017558994971     -3.050203548646
 H         1.400643843392      1.604070834745     -4.141013818805
 H         0.739342948256      3.244907647158     -4.137108065122
 H         2.231660564656      1.863200586174     -1.867531813482
 H         3.154062400315      4.166375656906     -3.632530251295
 H         3.736443840448      2.495608470228     -3.685419761613
 H         4.045919212694      3.489523835022     -2.261943211127
 H        -5.198335626004      5.040063262238      2.956789979148
 H        -4.733842538267      4.463161652374      0.621399401742
 H        -3.047848287200      0.729210363992      1.886542902644
