27
amine.xyz
 C         1.626403212511      2.822137003684      0.041864202126
 C         2.150346563612      3.468336794106      1.179294290497
 C         2.518565929628      2.439226782536     -0.975059228251
 C         3.509797350750      3.728541583758      1.286234799945
 H         1.473743552746      3.769472170043      1.976349568790
 C         3.880704231754      2.713832664612     -0.857010480310
 H         2.154943490071      1.925043773475     -1.858629042616
 C         4.391265724627      3.357237086649      0.267473410350
 H         3.885001859838      4.227761667122      2.176116654634
 H         4.549033522184      2.409205561484     -1.658636605620
 H         5.453942084112      3.562792393606      0.353419442087
 C        -1.822609348605      1.687243824570     -0.925125582658
 C        -2.559176984900      2.878423922743     -0.902201490538
 C        -2.506930871069      0.470452500692     -0.861184480523
 C        -3.949253511307      2.850079821439     -0.819259260290
 H        -2.032412799297      3.828117101854     -0.945987067815
 C        -3.899574720194      0.439580315150     -0.783574666326
 H        -1.944938240769     -0.460753913019     -0.870883996343
 C        -4.624224340816      1.629669992698     -0.761449230446
 H        -4.508045587922      3.782044044911     -0.802928910344
 H        -4.416293132763     -0.515073080493     -0.734228990756
 H        -5.708682566632      1.608028116237     -0.697762057776
 C        -0.316157171378      1.720228090698     -1.035284344762
 H         0.083784931629      0.695767850678     -0.951808278780
 H        -0.038312499332      2.080769366991     -2.035523341266
 N         0.257112851325      2.618560679174     -0.051255068151
 H        -0.222735589804      2.604880294602      0.838110355142
14
aniline.xyz
 C        -3.949940685219      1.035774622152     -0.770646967419
 C        -2.558851362818      1.000403687346     -0.753335503601
 C        -1.830926265079      1.914218239099      0.027177650615
 C        -2.541748482006      2.859090779059      0.786779982066
 C        -3.932670568986      2.885336679276      0.761173121855
 C        -4.651411399358      1.976033287831     -0.015639283494
 H        -4.489668800516      0.316452987673     -1.381636678202
 H        -2.025312661668      0.263344291827     -1.349612640847
 H        -1.994285023316      3.575777065457      1.395186192754
 H        -4.459077024121      3.625142730552      1.359183714296
 H        -5.736855929688      1.999400314101     -0.031530615720
 N        -0.439869334320      1.921954823557      0.002311421870
 H         0.001288985384      2.332985282129      0.812472307352
 H        -0.009963648288      1.043879719941     -0.250917661525
16
benz_alcohol.xyz
 C        -6.195483547911      0.676986985359      0.471989232297
 C        -4.805585581970      0.627598125206      0.395594420016
 C        -4.078571935661      1.719512622337     -0.091376828792
 C        -4.768053628269      2.859919223998     -0.508883652478
 C        -6.160667155265      2.907504210815     -0.439248682483
 C        -6.878978405163      1.819311590139      0.053050845658
 H        -6.746111723357     -0.179668005426      0.851681155410
 H        -4.279486209161     -0.270096044805      0.715030811579
 H        -4.204224203955      3.702732816999     -0.894550284942
 H        -6.685328425151      3.799484916222     -0.771935113375
 H        -7.963610852795      1.857391903724      0.106541015421
 C        -2.570725267670      1.661468680350     -0.124913873911
 H        -2.188050002838      1.793217655112      0.901342410378
 H        -2.256236396654      0.656545819771     -0.450810460711
 O        -2.065493959087      2.664095422860     -0.984176122378
 H        -1.111090395093      2.700714087339     -0.863933641690
14
benzaldehyde.xyz
 C        -6.125338039630      0.647823996174      0.403875739433
 C        -4.735167964999      0.657757932827      0.324684910679
 C        -4.065398619699      1.809474627421     -0.104274957276
 C        -4.794000140350      2.954636791114     -0.454919562950
 C        -6.180714780183      2.943350986783     -0.375602205245
 C        -6.845787810816      1.790301189605      0.053660744828
 H        -6.647051532618     -0.244729628059      0.736640560840
 H        -4.162412135325     -0.227027877317      0.594953867822
 H        -4.251434627995      3.835743400817     -0.784698611178
 H        -6.749394342490      3.828344089960     -0.646327298868
 H        -7.930629612260      1.784032827509      0.114956056012
 C        -2.591477939542      1.808546899265     -0.184202110947
 H        -2.113100658192      0.850464146928      0.116396731076
 O        -1.915811855901      2.754598276973     -0.543417804225
15
benzoxide.xyz
 O         0.526456188297      0.492585076640     -2.219538145136
 C         1.525910988201     -0.251987201406     -1.796143599040
 H         1.281425279861     -1.043262991816     -1.002783793911
 C         2.254639308697     -1.082388974767     -2.881010473711
 C         1.800728573113     -0.974540809681     -4.195918985142
 C         3.336927964467     -1.930530475915     -2.618352858340
 C         2.406740885811     -1.692109610847     -5.228554351804
 H         0.956747718838     -0.299888065328     -4.335117411231
 C         3.950076458782     -2.652281279973     -3.642070112310
 H         3.702502332497     -2.024592798905     -1.593979222266
 C         3.485634370623     -2.535605751276     -4.956940416967
 H         2.040849089467     -1.597412794255     -6.250719704695
 H         4.791364659191     -3.308118760522     -3.420730475586
 H         3.962260009300     -3.097743102462     -5.757894955732
 H         2.392665452854      0.291869610512     -1.278147824129
1
chloride.xyz
 Cl        0.242680900000      3.222065530000     -0.497389990000
37
cmp_10.xyz
 C        -0.011792653184     -0.009581308631      0.005738472504
 C         0.006556986396     -0.005389504221      2.599078013298
 C         2.437914640288      0.023723852865      1.836869683905
 C         2.069448771249     -1.442204201091     -0.276782404974
 C        -0.271641362352      0.605639016586      1.243515623014
 C         1.392423469488     -0.676395869546      2.692067507250
 C         2.747744283377     -0.342272104122      0.510249873690
 C         0.534289406304     -1.420859734226     -0.147736901723
 H        -0.561194526260      0.370896716120     -0.854109224631
 H        -0.784916827137     -0.720250641230      2.874981454266
 H         1.720576236665     -0.671662885331      3.737845515084
 H         3.224258147297      0.531457315755      2.395691650426
 H         2.464346531793     -2.430306037300      0.008647840290
 H         0.093443978181     -1.881253170034     -1.039137386645
 H        -1.022540711360      1.395688157387      1.255743031633
 H        -0.046462795777      0.803340858365      3.337786644812
 H         1.325137755096     -1.732904022444      2.409917012260
 H         3.755669209803     -0.109517196799      0.162182327960
 H         2.337219324344     -1.302566133944     -1.331168453059
 H         0.210820790402     -2.040049139700      0.695643413943
 C         3.140752214373      2.691783296361      0.300769169479
 N         3.633293984872      3.536763425949      1.251734786142
 N         3.974515469236      2.872620838970     -0.763762205549
 C         4.736602361652      4.232155444773      0.785159849313
 C         3.034232175752      3.727506402088      2.558994287562
 C         4.953346972477      3.811713729740     -0.483511809438
 C         3.824242770980      2.198533358079     -2.039501845290
 H         5.262484694756      4.953882120264      1.390559087238
 H         3.769850001391      3.543660239907      3.347201005880
 H         2.209834828906      3.016000292782      2.648094701428
 H         2.645376045506      4.745326921229      2.656995602976
 H         5.707836800423      4.091373079352     -1.202217811125
 H         3.746060076226      2.931927251632     -2.846999883831
 H         4.674534390017      1.537645755145     -2.232285066090
 H         2.905189786769      1.609709773713     -1.994088265620
 Ir        1.541735803779      1.464054056652      0.436915984726
 H         0.627142788275      2.667492334908     -0.202322691105
50
cmp_11.xyz
 C        -2.774379910988      1.172961566924     -0.819423366784
 C        -1.576361581077      1.298734265211     -3.114138009696
 C        -0.098533229752      2.499701098968     -1.426750622346
 C        -2.070676353431      3.472320339607     -0.012846554111
 C        -2.093473209854      0.579238631021     -1.889011106436
 C        -0.813888836670      2.590640406314     -2.770631945321
 C        -0.670495332124      2.930104485823     -0.194408443399
 C        -3.137298180843      2.645179922592     -0.752943361431
 H        -3.350146723205      0.509951141384     -0.173797021661
 H        -2.402734922128      1.510118645366     -3.807550253231
 H        -0.078584920325      2.793839912729     -3.555240724325
 H         0.988636862996      2.553869026514     -1.489432067371
 H        -2.112913854209      4.526516196325     -0.322593864853
 H        -4.097772529131      2.752343827316     -0.239602104675
 H        -2.222902284666     -0.497337637270     -2.016149549407
 H        -0.905662088910      0.612136799569     -3.642144596295
 H        -1.490497188679      3.451050318123     -2.765929710835
 H         0.031541485093      3.285970687025      0.561621970038
 H        -2.289432045218      3.463060279098      1.061094427663
 H        -3.292929992100      3.031101096054     -1.764724007614
 C         1.131540229561      0.779502222042      0.712467095975
 N         2.338980711082      0.432391014802      0.192547708625
 N         1.395117129430      1.090394428824      2.008798660647
 C         3.335573636702      0.526481371523      1.146073749371
 C         2.566680006775      0.000666448183     -1.177309790115
 C         2.740919879860      0.942006059946      2.290412475187
 C         0.405681145481      1.504259068726      2.992333908553
 H         4.366079440073      0.292259328124      0.928501097727
 H         2.970865248141     -1.014749737737     -1.189918936508
 H         3.269892659774      0.673582718401     -1.673921557942
 H         1.609721124760      0.024130663323     -1.701500370070
 H         3.151533342681      1.142605237778      3.267563353488
 H         0.385247810404      0.795224906926      3.823426687745
 H         0.646177149913      2.499957437521      3.372522138493
 H        -0.572838825713      1.526410032506      2.511543766905
 Ir       -0.660104097427      0.827039613009     -0.263313390766
 O        -1.085614646736     -1.113773456608      0.410208600657
 C        -0.883506302169     -2.248880225447     -0.054878631531
 C        -1.311552857294     -3.462930677794      0.605869317766
 C        -1.989249633031     -3.425933429838      1.839091554910
 C        -1.035632346458     -4.695308317004     -0.011739957193
 C        -2.379451532024     -4.611648607025      2.441655986679
 H        -2.198217441622     -2.466755724867      2.301870727846
 C        -1.430973571353     -5.879620001879      0.598010166995
 H        -0.514157300879     -4.716236425288     -0.965558984066
 C        -2.100586886064     -5.835812325074      1.822174277976
 H        -2.902248470133     -4.592938901329      3.392716503842
 H        -1.220607175930     -6.833391255730      0.124988860098
 H        -2.409144974920     -6.761443492485      2.299237308424
 H        -0.354012387668     -2.359878122222     -1.012264897626
78
cmp_12.xyz
 C         0.925704938369     -0.798902118780     -1.874706791123
 C         1.249254242671     -2.904423477767     -0.413024574966
 C         3.396422722611     -1.562390142463     -0.259392403254
 C         3.319825861782     -0.698915965822     -2.724535461418
 C         0.627005479446     -1.567050772163     -0.745005375243
 C         2.779464827831     -2.922406617958     -0.564127172951
 C         3.667682704094     -0.577565893675     -1.255825428142
 C         1.891779028457     -1.224776654050     -2.967257842734
 H         0.200705040632     -0.033838986220     -2.150946860775
 H         0.789067648832     -3.694904105178     -1.024112721091
 H         3.200908490201     -3.669488961633      0.116852935402
 H         4.059792400800     -1.553587443789      0.606481577108
 H         4.058911068226     -1.330319115062     -3.240648274039
 H         1.529429754943     -0.849900485795     -3.930006376428
 H        -0.320262492371     -1.379054148053     -0.223898615988
 H         0.986038424368     -3.135899083551      0.624526039789
 H         3.069641408996     -3.242430203497     -1.570607228042
 H         4.518936948482      0.080187036864     -1.067115649166
 H         3.413581543267      0.299952782134     -3.167095751286
 H         1.893849279659     -2.315940721585     -3.052251522952
 C         3.187521129444      1.105195510729      1.124480572142
 N         3.490661639987      0.829349333880      2.421818247843
 N         3.843549787161      2.268140220826      0.863900167131
 C         4.314941766979      1.802049478031      2.957767377452
 C         2.976605454937     -0.305078454071      3.172584763834
 C         4.539541312935      2.707877703870      1.975457799916
 C         3.798325109277      2.979288062187     -0.402747518717
 H         4.662814567730      1.764562853084      3.978238911265
 H         2.329823006794      0.039887959669      3.983229854666
 H         3.802793098664     -0.886488930581      3.589374573142
 H         2.396682393881     -0.927045137112      2.489131063865
 H         5.124741201106      3.614184574001      1.969397160625
 H         3.387581198841      3.981576832895     -0.257028410112
 H         4.800796441323      3.058199506338     -0.831577055824
 H         3.153506955761      2.419790459022     -1.081918987842
 Ir        2.007430695648      0.026022608552     -0.129642976473
 O         0.472167835006      1.405759302606      0.273633852161
 C        -0.698352555905      1.219433812069      0.679734386007
 C        -1.609204358077      2.333939335797      0.890519555314
 C        -1.237477137678      3.678243378923      0.715823671452
 C        -2.914256541472      1.998744301005      1.289281481414
 C        -2.170095464617      4.679280865623      0.943972380498
 H        -0.224384264699      3.914970252930      0.404946781659
 C        -3.843328945601      3.010980768734      1.513993780271
 H        -3.147380886154      0.935946520092      1.390257629991
 C        -3.470710367998      4.344500009435      1.343262073377
 H        -1.896273996904      5.722302521586      0.813018085138
 H        -4.856183470660      2.764072236286      1.818588655725
 H        -4.196509894921      5.134186111190      1.519212236644
 H        -1.113558656119      0.202237752908      0.898780525803
 C        -6.060689054470     -1.696124295426     -3.752423751593
 C        -4.782647018723     -1.942044948283     -3.262038233199
 C        -4.329818269185     -1.338371711622     -2.067694626204
 C        -5.228681317782     -0.481229532123     -1.393112120503
 C        -6.503773228806     -0.246223299985     -1.893311260902
 C        -6.939375211636     -0.846644302488     -3.077518838394
 H        -6.374812702049     -2.179720989354     -4.675296795382
 H        -4.113354140136     -2.609288923805     -3.802575876721
 H        -4.900931621011     -0.008052662056     -0.472124038213
 H        -7.170811781733      0.417207429616     -1.346249330984
 H        -7.937508090925     -0.658815431590     -3.462602555178
 N        -3.058598828571     -1.534286833839     -1.593140126940
 H        -2.846596227484     -1.381640781477     -0.570306889045
 H        -2.568976202904     -2.319268393699     -1.996998702501
 O        -2.297311981680     -1.142095212628      0.989842100223
 C        -2.576165978310     -2.080188124909      1.968016577128
 C        -2.467852273788     -3.515699577852      1.406244575258
 C        -1.583752041141     -1.939223332512      3.144375491438
 C        -4.008256643099     -1.883774054812      2.516525432010
 H        -3.168109495913     -3.643178474252      0.573367926686
 H        -1.455958026655     -3.692199171740      1.023269128942
 H        -2.686801330874     -4.285455306642      2.158314960250
 H        -1.646905343638     -0.927938824434      3.564411956244
 H        -1.772125968338     -2.657726958171      3.953325269234
 H        -0.558606402761     -2.090764765778      2.784522680274
 H        -4.275407308466     -2.617639959155      3.288927498155
 H        -4.106861152369     -0.882222647442      2.952315303135
 H        -4.733267733517     -1.967460586006      1.699516105714
63
cmp_13.xyz
 C        -2.959667126214     -1.886880934678     -0.505949777251
 C        -1.817003810037     -2.507460422653      1.733778921658
 C        -0.413189058886     -0.704610862401      0.629281763940
 C        -0.816012108188     -1.547080476101     -1.814307129970
 C        -2.923524767948     -1.900777080677      0.897498999892
 C        -0.413693338366     -2.097444032655      1.255447592404
 C        -0.577254772202     -0.471685801516     -0.773966261668
 C        -1.909120908972     -2.542103967967     -1.388569753417
 H        -3.933047275281     -1.741689518223     -0.973870970077
 H        -1.917978220140     -3.603182914664      1.764725133214
 H         0.276539893049     -2.114669486200      2.106381643203
 H         0.210431921684      0.017405238733      1.159498536210
 H         0.117738002353     -2.076290875430     -2.060913950904
 H        -2.396738103829     -2.955716761107     -2.278148676538
 H        -3.873112940973     -1.796614238555      1.422027824426
 H        -1.960298853973     -2.161906117287      2.764093148097
 H        -0.017153295836     -2.829096496795      0.542359191682
 H        -0.056575487846      0.399562672186     -1.178878874552
 H        -1.132490025975     -1.045554033011     -2.737369995598
 H        -1.469939138267     -3.397331916180     -0.864499512975
 C        -1.711604672870      2.016490816141      0.351530946616
 N        -1.296066904628      2.698101462185      1.452958246793
 N        -1.650832109834      2.930999810863     -0.652382123960
 C        -0.988188704928      4.010613414826      1.141590299736
 C        -1.237393776393      2.145564419430      2.794320292426
 C        -1.210485327464      4.156760465199     -0.186703738365
 C        -2.046942456080      2.677508768671     -2.026820939928
 H        -0.644119489030      4.714108748751      1.883522881708
 H        -0.228262451865      2.245976087502      3.202889724043
 H        -1.506756156053      1.090381293649      2.728239083055
 H        -1.946119187535      2.662144788197      3.447392182608
 H        -1.096911789760      5.012976278977     -0.833096386653
 H        -1.212971357614      2.877533707540     -2.704996329416
 H        -2.340769491761      1.629917341589     -2.102038690432
 H        -2.897298913721      3.309021282607     -2.296021689822
 Ir       -2.336051546055      0.083338220869      0.233606140321
 C        -6.476595624585     -0.830824949418      2.582158381791
 C        -7.465998246001     -1.491979254882      1.828123095321
 C        -6.337705008244     -1.177762420718      3.942416193817
 C        -8.269360219329     -2.464739681644      2.419461539504
 H        -7.619470605506     -1.226595512226      0.787218052819
 C        -7.149499512830     -2.146465600590      4.518172267331
 H        -5.582180971170     -0.674172736005      4.542324026957
 C        -8.123712586574     -2.804465887968      3.763366439828
 H        -9.025589313012     -2.959170228259      1.814242570310
 H        -7.016416428200     -2.392624656226      5.569029426983
 H        -8.756185356885     -3.562593997704      4.215544793296
 N        -5.673421116111      0.152128600210      2.037227713677
 H        -4.858916326593      0.406015823126      2.578963932752
 C        -6.778293755438      0.715694660088     -1.456369914235
 C        -6.445631545123      1.055334667729     -0.142225612148
 C        -7.057365476707      2.167115062134      0.443160942844
 C        -7.977647185351      2.928800152215     -0.273937533660
 C        -8.301846392113      2.585149087862     -1.587605968654
 C        -7.700726203143      1.473798524143     -2.177680494729
 H        -6.312876992414     -0.153753750877     -1.917447927669
 H        -6.814070609917      2.414055496936      1.472671637981
 H        -8.449989306795      3.788928948602      0.194289771665
 H        -9.024929075642      3.175348843928     -2.144570394439
 H        -7.953937642747      1.193800008213     -3.197188195756
 C        -5.378040855384      0.258831633983      0.603348442494
 H        -5.371156997660     -0.762596504713      0.172355302443
 O        -4.166500025085      0.911096640246      0.471409758970
50
cmp_14.xyz
 C        -2.772153201377      0.762088409515     -1.253723788490
 C        -1.370079891639      1.565982842240     -3.280592397589
 C        -0.039981676085      2.106002473145     -1.180537769164
 C        -2.115899783412      2.650832640276      0.305458187503
 C        -2.006167440663      0.512208305037     -2.401487784961
 C        -0.626767010042      2.648405105257     -2.477688479204
 C        -0.711381921661      2.143037364559      0.070780274079
 C        -3.119450574927      2.151784467283     -0.748911995650
 H        -3.443415252472     -0.030787504421     -0.920878271864
 H        -2.127226145705      2.021121979354     -3.934984202816
 H         0.181362384835      3.057888664237     -3.091437432143
 H         1.048897252105      2.115545001156     -1.136417589250
 H        -2.119707878868      3.749299840982      0.355324852292
 H        -4.122909619361      2.133388628060     -0.312661407649
 H        -2.157610068926     -0.445766752495     -2.905465612897
 H        -0.661830398970      1.058129993250     -3.944311492576
 H        -1.288547582162      3.491208489809     -2.255772354761
 H        -0.075638610438      2.193606616813      0.956153218958
 H        -2.430941337414      2.301135619132      1.295197561113
 H        -3.171705110050      2.845341601408     -1.593137450328
 C         0.959903190963     -0.260652423231      0.396418979914
 N         2.217886554854     -0.466256441431     -0.080969389641
 N         1.091340610586     -0.347389489962      1.746783442129
 C         3.112502348666     -0.678969344068      0.952799188730
 C         2.598468975339     -0.463337318517     -1.484993594192
 C         2.401878921748     -0.604336433839      2.103603852894
 C         0.005014228963     -0.226224082747      2.707030255160
 H         4.161893040006     -0.859096866532      0.778915436512
 H         3.048383438302     -1.422135598539     -1.754941221618
 H         3.316904075789      0.336577610613     -1.680484956605
 H         1.701933754211     -0.297279687173     -2.083787930845
 H         2.708083775394     -0.709635339623      3.132644116877
 H        -0.113809821841     -1.162842712832      3.256439707670
 H         0.211907099874      0.587175089230      3.406841977300
 H        -0.914996798818     -0.013093098203      2.161774228785
 Ir       -0.733884091154      0.156622930011     -0.669378415907
 C        -1.361746097438     -2.688963711169      0.439434879877
 C        -2.563964778681     -2.643537245378      1.145220540024
 C        -0.281866748643     -3.423093950244      0.926876021546
 C        -2.680918876548     -3.336755384781      2.347858680384
 H        -3.405082149713     -2.075943072602      0.756357763176
 C        -0.407146901852     -4.111050355391      2.133052206604
 H         0.650078025492     -3.464792685778      0.369007356239
 C        -1.603911740939     -4.069229878550      2.847495347334
 H        -3.619994864650     -3.306614122214      2.892069380052
 H         0.432483069858     -4.689144031735      2.507185432974
 H        -1.700427079790     -4.611794130813      3.782717188220
 N        -1.240811555896     -1.961133338738     -0.808667118354
 H        -0.521741948111     -2.395041032157     -1.386595303808
 H        -2.110055128739     -2.054667378207     -1.333082816032
49
cmp_15.xyz
 C        -2.680406590981      0.598293724800     -0.275977350089
 C        -1.882366209255      0.648316187155     -2.734612726330
 C        -0.179102638630      1.909064591873     -1.337764969913
 C        -1.922049483070      2.938220163584      0.315593641016
 C        -2.174923345594     -0.042711651240     -1.419841623356
 C        -1.093963284813      1.958530605005     -2.558490611576
 C        -0.560619688419      2.377011574454     -0.038809918180
 C        -3.065436162294      2.068736695342     -0.229860774353
 H        -3.160162605256     -0.015111697402      0.483387595840
 H        -2.815861413435      0.822881451782     -3.292394064579
 H        -0.492577912171      2.139544772841     -3.456639916656
 H         0.880920837009      2.001634939015     -1.580389160441
 H        -2.027418263639      3.980294469375     -0.026550215504
 H        -3.951902312657      2.185737220903      0.403655473341
 H        -2.314918697346     -1.120247128546     -1.500347072731
 H        -1.292303078344     -0.046822802146     -3.342782971346
 H        -1.774909191290      2.814197463809     -2.484883036853
 H         0.243410715925      2.794960883616      0.571487572670
 H        -1.991192719077      2.969237329504      1.410182063727
 H        -3.365939935931      2.404364199220     -1.227432029110
 C         1.406383406655      0.305111057258      0.602461622808
 N         2.526230584434     -0.037366832322     -0.094860331682
 N         1.880280998636      0.705671483250      1.815679265060
 C         3.667147070698      0.151604541502      0.664094789526
 C         2.527893191947     -0.549906921964     -1.454672156217
 C         3.260060829004      0.621074155408      1.868240183534
 C         1.048683324781      1.141188079891      2.925309594045
 H         4.654400361304     -0.062339786653      0.285243666753
 H         2.952916357079     -1.556922848596     -1.478844904126
 H         3.112254715192      0.105793868152     -2.105675921705
 H         1.491272259412     -0.581331792087     -1.794914512725
 H         3.822591191323      0.896925725351      2.746531901045
 H         1.166277343351      0.462471790875      3.774380260114
 H         1.324626400168      2.154252158559      3.229834891076
 H         0.010753442321      1.126817477061      2.589214085193
 Ir       -0.521153146937      0.255342614768     -0.042777003304
 C        -1.347725394011     -2.765307953972      0.714695454997
 C        -2.734205464163     -2.786535840203      0.435812385533
 C        -0.765545735434     -4.009709391858      1.072611393846
 C        -3.468431158713     -3.968263478204      0.497298692267
 H        -3.248912939952     -1.868636663206      0.186522586132
 C        -1.506098942764     -5.181629660470      1.135584138189
 H         0.299756779333     -4.037753125050      1.300330864365
 C        -2.872353642941     -5.180152738285      0.843293273437
 H        -4.533044873516     -3.932965323191      0.275450559082
 H        -1.008986962578     -6.108547889551      1.413851937671
 H        -3.454244130014     -6.095969866276      0.889072941118
 N        -0.553521318962     -1.636787672089      0.679153871692
 H         0.361779043615     -1.902425181043      1.022694046695
62
cmp_16.xyz
 C        -3.445944269977      4.714309544690     -0.886558878395
 C        -3.800342276608      2.418217909586     -2.001565485973
 C        -4.503455667637      2.211505745342      0.450678135181
 C        -2.602299499816      3.744835345077      1.328199164784
 C        -4.116161278727      3.884720027198     -1.794124337709
 C        -3.652075126199      1.639086493291     -0.682384642490
 C        -4.001458807630      3.166386652384      1.394702567140
 C        -2.237841561452      4.275938460433     -0.068342173172
 H        -3.520364429228      5.784590353947     -1.063694043590
 H        -2.892320001999      2.318102620697     -2.616131230067
 H        -3.935058849690      0.594172123304     -0.851587940757
 H        -5.252561619999      1.520594601451      0.835556144726
 H        -1.858489536429      3.002606695252      1.661921282364
 H        -1.566104233527      5.134331164875      0.033909949770
 H        -4.634982093736      4.364882265980     -2.621133345108
 H        -4.617198984010      1.983172688857     -2.586954778284
 H        -2.601755152681      1.610406413556     -0.370052691219
 H        -4.398871921605      3.084986521719      2.405674469974
 H        -2.541291865908      4.568470749663      2.046129063865
 H        -1.677540301849      3.522176963108     -0.632825922738
 C        -6.956213534971      3.717502500192      1.264284329897
 N        -8.037517619705      2.919937115952      1.021178592676
 N        -7.127868597794      4.117497839088      2.557155944099
 C        -8.854495185100      2.832431388986      2.130893625153
 C        -8.372580032597      2.278293755950     -0.240781369409
 C        -8.281381632121      3.584824706035      3.098010031802
 C        -6.253902149460      4.999719456214      3.315342869206
 H        -9.766302401539      2.256801521612      2.129549097302
 H        -8.460598594248      3.028745348271     -1.027980854282
 H        -9.330180497974      1.769736823041     -0.116774116636
 H        -7.608951560408      1.549544951015     -0.516402576313
 H        -8.588843438928      3.793271664329      4.110501031550
 H        -6.865500354901      5.579024417682      4.010273180647
 H        -5.518557271595      4.423879655033      3.884037323996
 H        -5.763404491872      5.670341110743      2.612350768465
 Ir       -5.396608283277      4.119262566353      0.013463349517
 C        -6.320674015350      5.881804977615     -0.706428217148
 H        -5.833822482816      6.215556963113     -1.634376083102
 N        -5.685811428977      6.236092204780      0.485906464378
 H        -6.205284104194      3.219734407933     -1.033637462321
 C        -4.752247672581      7.262449923646      0.497948057123
 C        -3.727094685830      7.294348663906      1.468760361857
 C        -4.843578534370      8.366328952681     -0.379613367749
 C        -2.843249445549      8.362770628155      1.551510786967
 H        -3.632153182171      6.450451857096      2.145426126640
 C        -3.950256596549      9.432051244280     -0.290303957674
 H        -5.643066800543      8.394713652216     -1.114237046431
 C        -2.940652794301      9.444329731974      0.670850986488
 H        -2.063028858093      8.349220440725      2.309499984687
 H        -4.052491547054     10.266243645323     -0.981108441616
 H        -2.246084798105     10.276823837139      0.736261011444
 C        -7.804611114117      5.963346363142     -0.811721682301
 C        -8.438191764510      5.656722500484     -2.026748525382
 C        -8.603292191732      6.380064208334      0.261415033169
 C        -9.821651480321      5.742350877235     -2.158509758597
 H        -7.831745315401      5.346486732852     -2.875858957573
 C        -9.989324217552      6.461494798896      0.133016039194
 H        -8.112633089332      6.650315670659      1.191800334952
 C       -10.608180240187      6.140422266517     -1.074988930961
 H       -10.288628941364      5.502910497536     -3.110998106398
 H       -10.588704429009      6.789775047667      0.979105235878
 H       -11.687939504800      6.210171025190     -1.176490421495
62
cmp_17.xyz
 C        -2.842217986850      4.598066403524     -0.803189202845
 C        -3.704021826927      2.741177177017     -2.397034416209
 C        -4.456597324520      2.114197563774     -0.056355729111
 C        -2.355319143999      3.062267098706      1.161820544363
 C        -3.677107487660      4.144108810689     -1.832513312856
 C        -3.714892793838      1.656235566582     -1.305973461568
 C        -3.827672224824      2.722220176995      1.061415241617
 C        -1.800707145006      3.738670600312     -0.106556132608
 H        -2.696976587953      5.673943752018     -0.736652517806
 H        -2.861124992874      2.589088613108     -3.088528501369
 H        -4.193744758511      0.753060273006     -1.700407526924
 H        -5.368054288024      1.554473105986      0.157035336370
 H        -1.766481561848      2.165412869748      1.409909971879
 H        -0.944581135410      4.365268257674      0.165606430919
 H        -4.088800661784      4.908062538324     -2.492181030549
 H        -4.612563455562      2.648241798337     -3.003630835095
 H        -2.693122269896      1.358466421363     -1.047172899279
 H        -4.298306825361      2.552685776479      2.032326502101
 H        -2.234777753702      3.746747377107      2.010328698412
 H        -1.411778371863      2.987935241077     -0.802535945196
 C        -6.526284852638      3.955301652702      1.128570200163
 N        -7.678299031415      3.318749006346      0.772984491004
 N        -6.730776698965      4.308030529533      2.428577676349
 C        -8.578137907582      3.284974736573      1.822463679511
 C        -7.983217620877      2.835266010692     -0.561944628067
 C        -7.978383155590      3.901269975980      2.868211946837
 C        -5.768622262960      5.014030227886      3.257993477086
 H        -9.555903999977      2.839401785537      1.728910571142
 H        -8.697614764153      3.501890004997     -1.052903192353
 H        -8.400913551107      1.826760102031     -0.505810482693
 H        -7.054209313436      2.818519694265     -1.133637966213
 H        -8.322694716227      4.085716347587      3.873720256848
 H        -6.294745805529      5.458993538172      4.104368065381
 H        -5.000650476473      4.332219656667      3.633309155046
 H        -5.295436182983      5.805648114522      2.674852763303
 Ir       -4.874774695774      4.220731610311     -0.015675363692
 C        -6.468556820069      6.221622225307     -1.641431681779
 H        -6.169216909515      6.976727607059     -2.390319321387
 N        -5.501018260587      6.149194315540     -0.573092074707
 H        -6.451210758108      5.267115963811     -2.184648056974
 C        -5.002244319460      7.312968034083     -0.064295808695
 C        -3.996194868277      7.290812775454      0.944229209612
 C        -5.435674607410      8.606713760600     -0.474099124727
 C        -3.462866822471      8.455904915052      1.479613135216
 H        -3.633191378582      6.320213208498      1.277051600520
 C        -4.887317396245      9.762677984095      0.071743437953
 H        -6.227866642020      8.706357319031     -1.208513734500
 C        -3.894696441972      9.714320953693      1.052111322386
 H        -2.690814899494      8.377463162171      2.243251788541
 H        -5.256079971422     10.726206398803     -0.275722116445
 H        -3.476512244323     10.624160836743      1.472429621751
 C        -7.920921328894      6.495940830996     -1.262916180461
 C        -8.905476691219      6.461918418391     -2.260205717703
 C        -8.310834315551      6.780006607875      0.047400533939
 C       -10.243800935528      6.701739435137     -1.956624846173
 H        -8.617041790717      6.246935661216     -3.288319682735
 C        -9.650615912348      7.023829942934      0.355646990547
 H        -7.550120215562      6.811042726403      0.820661321618
 C       -10.622240937970      6.985052375854     -0.642729978773
 H       -10.992064911392      6.670093514355     -2.744845000718
 H        -9.934106483191      7.249365909933      1.380755727806
 H       -11.664738325576      7.176594581341     -0.402465228013
51
cmp_9.xyz
 C        -2.195016659799     -1.846250280326     -0.499828309618
 C        -3.677445718378      0.059759570211     -1.440389018376
 C        -2.577094563568      0.938471539394      0.677380948777
 C        -2.656048293102     -1.348728507754      1.948536333093
 C        -2.486205311693     -0.873782136798     -1.464315862481
 C        -3.893280827952      0.722319757751     -0.067203795816
 C        -2.036755089456     -0.006523689970      1.608791102324
 C        -3.079186964048     -2.144403796348      0.699269321992
 H        -1.494919820438     -2.626748156087     -0.793500738272
 H        -4.587015651190     -0.468773989221     -1.765692801897
 H        -4.396305302801      1.685800933212     -0.208676367396
 H        -2.348814842053      1.986691127459      0.878454926766
 H        -3.507203176793     -1.231616026673      2.637951984919
 H        -3.036050064809     -3.217154738839      0.918146793701
 H        -1.996093961351     -0.983178586171     -2.430601175273
 H        -3.496554496659      0.838693779389     -2.190113001426
 H        -4.575758293649      0.122994521876      0.546670202180
 H        -1.463704133694      0.414094850753      2.439148081636
 H        -1.901717408890     -1.926910573093      2.496996186576
 H        -4.123848022043     -1.934030107729      0.446779830711
 C         0.403462085480      1.252413117502      0.569589765255
 N         0.589052849225      2.548461361404      0.188425174479
 N         1.296563934052      1.074647238036      1.584380487809
 C         1.575684284128      3.157300705451      0.943777291034
 C        -0.121060776747      3.195918616971     -0.900115855315
 C         2.020709011432      2.229242933519      1.824386929302
 C         1.495194256063     -0.176422775112      2.294268899807
 H         1.868967365113      4.184111986144      0.789939137225
 H        -0.648421956798      4.081909468561     -0.536414326279
 H        -0.840146272735      2.477232790703     -1.297978235051
 H         0.578109384422      3.488792282110     -1.688331531174
 H         2.777489976894      2.287556639098      2.591057508773
 H         2.528961754480     -0.514372946932      2.181915765270
 H         1.267770615394     -0.054476506221      3.356843799462
 H         0.820265037287     -0.915602864967      1.858884312170
 Ir       -0.923846766236     -0.078261427726     -0.171799667135
 O         0.333629310240     -0.825670017357     -1.533628136924
 C         1.640105567172     -0.400770813301     -1.731510629848
 H         2.266047854829     -0.536320750332     -0.827496885470
 C         2.317722018211     -1.149293153903     -2.867163945734
 C         1.661624433469     -2.175099566158     -3.549281756513
 C         3.625130473174     -0.819638123444     -3.246017470226
 C         2.296577822066     -2.858131751126     -4.588178531708
 H         0.649185745072     -2.421986235832     -3.247716094019
 C         4.261849346467     -1.499011070752     -4.281725524580
 H         4.149644233661     -0.020449562233     -2.723677985988
 C         3.597777322533     -2.524132748932     -4.959110277818
 H         1.771124682215     -3.654714780484     -5.109878673047
 H         5.276936350746     -1.228978785655     -4.563027243623
 H         4.092207075556     -3.055082746482     -5.768464537051
 H         1.699258865502      0.679604066414     -1.966368735205
37
comp_5.xyz
 C        -0.054304777990     -0.026621695052      0.014034396045
 C         0.007207187107     -0.026077166974      2.602598824901
 C         2.410836160782      0.119403115128      1.791305360783
 C         2.051857997894     -1.403713547081     -0.306940715325
 C        -0.301751049578      0.579191230374      1.251062951810
 C         1.421760903757     -0.628327329701      2.681202780700
 C         2.703918850663     -0.259677995298      0.441285262530
 C         0.520295099267     -1.423790596243     -0.147161133498
 H        -0.588312105859      0.377043898934     -0.844738801504
 H        -0.751157190622     -0.777220455699      2.870900039528
 H         1.770582558129     -0.594104764386      3.719196334723
 H         3.226685318501      0.595808442277      2.337484969286
 H         2.486956388991     -2.368601584464     -0.003403333075
 H         0.068876931741     -1.897779382543     -1.025336906828
 H        -1.029937416388      1.389293240220      1.263524271875
 H        -0.082439982605      0.774184090218      3.345961535369
 H         1.408095558908     -1.689613094729      2.409266659182
 H         3.718913286532     -0.049928666606      0.095857393619
 H         2.297115053716     -1.281814710074     -1.369069720783
 H         0.232174777876     -2.042385985488      0.709239588462
 C         3.148717134892      2.660194439884      0.316687227101
 N         3.627329145942      3.510031577858      1.264824685509
 N         3.990489795004      2.823204187754     -0.739132516375
 C         4.738644612437      4.194307570982      0.805267595401
 C         3.014023146363      3.731121099953      2.562692444207
 C         4.968309877306      3.760605082600     -0.457152492216
 C         3.848004541289      2.156555989299     -2.021989299149
 H         5.258762791695      4.920963625255      1.409558735763
 H         3.742681881760      3.559749696526      3.359542248237
 H         2.183070549745      3.031396540330      2.662905669846
 H         2.632048806593      4.753021641799      2.630292676395
 H         5.729347240361      4.032814889865     -1.171625040655
 H         3.661043213997      2.891397105159     -2.809263039901
 H         4.753170999547      1.590751806602     -2.258927836018
 H         2.995549467276      1.478963258185     -1.956564747234
 Ir        1.519031784055      1.464584536824      0.436622942490
 Cl        0.217420830916      3.270838988314     -0.471266011199
28
hemiaminal.xyz
 C         1.657384065890      2.076159820210      0.175614118034
 C         2.188547476632      1.439631480766      1.311892602738
 C         2.499819444560      2.905770499000     -0.582337769093
 C         3.512930320488      1.638041740408      1.682725332891
 H         1.547016516227      0.793555971349      1.907267729422
 C         3.821882546708      3.107270284110     -0.190532713763
 H         2.135313931167      3.362545912278     -1.495727624742
 C         4.342184515972      2.480652782758      0.940180467090
 H         3.897800371828      1.132584514685      2.564819986932
 H         4.455621469189      3.753419866870     -0.792876199227
 H         5.375943843613      2.637396505802      1.233155213420
 C        -1.823449231942      2.282698104760     -1.165959006775
 C        -2.501022381889      1.250058537875     -1.816636535885
 C        -2.542069379767      3.174745994532     -0.363335355186
 C        -3.881892445711      1.111396132291     -1.668869805163
 H        -1.938493460969      0.562235639109     -2.440953182557
 C        -3.919968474281      3.038304938251     -0.216991820977
 H        -2.016501527646      3.976852112132      0.149779645255
 C        -4.593808982555      2.004529276000     -0.870544253666
 H        -4.400583628006      0.304796315971     -2.180085215748
 H        -4.469858867639      3.739165185429      0.405237457885
 H        -5.669401990717      1.898998510585     -0.758554305590
 N         0.310822323065      1.894724468914     -0.126001776670
 H        -0.111089472553      1.053162519376      0.238936582857
 C        -0.313628732839      2.425854091547     -1.292875055792
 H        -0.065471147418      3.498254834942     -1.343054123221
 O         0.196386184159      1.771027262144     -2.451164322512
 H        -0.166297105565      2.220375567908     -3.225587499958
25
imine.xyz
 C        -0.408447598939      2.305121775827     -0.836075032676
 H         0.125377170785      2.196817807132     -1.792485343731
 N         0.210756449193      2.556669465114      0.256256864425
 C         1.595326669977      2.776609088093      0.235789394434
 C         2.351265685834      2.284569291592      1.311230438202
 C         2.244563540701      3.504925295593     -0.775030333502
 C         3.728513541502      2.473393694319      1.349528499256
 H         1.836946195543      1.743780411203      2.100192774938
 C         3.621654304286      3.705970407302     -0.720664611617
 H         1.661037499392      3.941743106585     -1.580919846730
 C         4.370947993441      3.184511280523      0.333877910061
 H         4.302725824342      2.073436017799      2.180881791386
 H         4.110255181084      4.281124883107     -1.502776938130
 H         5.444578531094      3.344818704169      0.372965577487
 C        -1.861083118663      2.124215445219     -0.896600883811
 C        -2.465080264772      1.837131315647     -2.128683879354
 C        -2.662688519952      2.232031353008      0.251394301842
 C        -3.843907604024      1.661495662785     -2.216329268175
 H        -1.847348171592      1.752220770778     -3.020025502454
 C        -4.037284954741      2.054627645342      0.162265241830
 H        -2.183632841923      2.453865878086      1.200000846922
 C        -4.631773714291      1.769797406706     -1.071041954563
 H        -4.302937168271      1.439924549589     -3.175610315382
 H        -4.652524180248      2.138534010084      1.053874297844
 H        -5.707626449759      1.632639734397     -1.136547028501
63
S15.xyz
 C         6.835391575758      0.621315206926     -1.687178358905
 C         5.206176412426     -0.194910759340      0.145124480389
 C         7.303986670411     -1.622951571077      0.271171899651
 C         7.740804954207     -1.657271063981     -2.306093634994
 C         6.152746299705      0.811916690253     -0.473661815011
 C         5.781059779991     -1.623359197668      0.162870240515
 C         8.184438273801     -1.655236427271     -0.858703902267
 C         6.661536037813     -0.598693659216     -2.578386579578
 H         7.211326199514      1.502327830124     -2.202636987500
 H         4.230888120830     -0.170463426455     -0.365970645107
 H         5.357493572376     -2.169355166515      1.013651376270
 H         7.677971571553     -2.111532760408      1.172606374478
 H         7.394449893792     -2.655968965993     -2.617599206905
 H         6.709045232066     -0.283942972228     -3.627034007637
 H         6.005591214400      1.836611928999     -0.132924700107
 H         5.016039543409      0.127792770913      1.175256369779
 H         5.464980240103     -2.179998604857     -0.726985234335
 H         9.131824637397     -2.177466264196     -0.705611974545
 H         8.620482291543     -1.434385748840     -2.922366050159
 H         5.660978064249     -1.021013768305     -2.439399017411
 C         9.799396574146     -0.254637215091      1.143685734123
 N         9.810813238361     -0.543982262227      2.475131058497
 N        11.087234490298     -0.456674719348      0.748222383966
 C        11.071677403015     -0.930959497924      2.891864860590
 C         8.663715080440     -0.425467185430      3.358676228941
 C        11.875223585481     -0.882074823171      1.801638341339
 C        11.547854479115     -0.305475059997     -0.638744734965
 H        11.285508729298     -1.193373260697      3.916254543431
 H         8.437678480962     -1.391565648179      3.818027986244
 H         7.816577282951     -0.094522877824      2.755617777523
 H         8.865645130146      0.309292205677      4.142948081170
 H        12.926091605196     -1.092872186358      1.685767325229
 H        11.408633143247     -1.259702445871     -1.156955614660
 H        10.877377031836      0.427634003284     -1.096011179040
 Ir        8.204095117885      0.284486489908     -0.000054613978
 C         8.359347392244      3.489396511599      0.210859452828
 C         7.408856530624      3.920806737930     -0.744046568188
 C         8.908051402883      4.500933033541      1.044151636309
 C         7.038025168922      5.259184171347     -0.844426445550
 H         6.976392370780      3.207166698322     -1.432871712472
 C         8.537026186028      5.834204335361      0.931698757657
 H         9.630589377301      4.208397390192      1.805594295246
 C         7.590585594174      6.234580493433     -0.014522684275
 H         6.306276503690      5.542596122534     -1.598163157902
 H         8.986451680462      6.568002911983      1.597684653160
 H         7.295351455054      7.275892787567     -0.103184409007
 N         8.787019956390      2.187905496273      0.361728405783
 H         9.587602446594      2.199403173393      0.981700545399
 C        12.988832934722      0.114467863286     -0.742801353548
 C        13.974254618579     -0.801994717493     -1.108166184092
 C        13.364135416702      1.454129285737     -0.504367059475
 C        15.311979477144     -0.424994672763     -1.235567173641
 H        13.681011642670     -1.830992097263     -1.304640458878
 C        14.701785494310      1.840280570577     -0.631890015217
 C        15.666026127614      0.898390804787     -0.994181272555
 H        16.062037086953     -1.154761587330     -1.523992792410
 H        14.997816126267      2.867690246986     -0.453157856100
 H        16.701662984778      1.213133392070     -1.089674896035
 O        12.358280625190      2.294471198976     -0.163242520687
 C        12.642147356659      3.680203977420     -0.050816162316
 H        13.325617262302      3.882677279095      0.783097458795
 H        13.074270145192      4.074262614810     -0.978252984349
 H        11.684604208049      4.166780550010      0.135742696492
65
S9.xyz
 C        -2.715745049344     -0.357513477842     -1.766331553750
 C        -4.437597737252     -0.581177244823      0.161104606056
 C        -2.556173384271     -2.213924500652      0.627384791488
 C        -2.149003352059     -2.827575742006     -1.881855018269
 C        -3.358492945849      0.139429301526     -0.619203589350
 C        -4.065344119411     -2.040271615168      0.475586812310
 C        -1.695642633835     -2.594181634447     -0.453692138286
 C        -3.052658011143     -1.696409854422     -2.404826631798
 H        -2.244729790546      0.369261758832     -2.426996547147
 H        -5.400357065871     -0.524468240822     -0.370295638652
 H        -4.564431235214     -2.348926511528      1.401237357277
 H        -2.247753184290     -2.552079975424      1.618197011841
 H        -2.649994127906     -3.803304059252     -1.984744317471
 H        -2.944389522483     -1.613328991491     -3.491994995716
 H        -3.351896325760      1.220253012681     -0.472152960712
 H        -4.576917688841     -0.035478828439      1.101481423642
 H        -4.446600887664     -2.713462102927     -0.301025730426
 H        -0.826022925921     -3.198858164222     -0.183033175074
 H        -1.250184052017     -2.882197130485     -2.508587811726
 H        -4.107162530909     -1.934190869254     -2.228013297988
 C         0.127020209399     -1.000874348191      1.244756583983
 N         0.115566966473     -0.996621864123      2.605136408605
 N         1.387576993993     -1.395498183614      0.920579255469
 C         1.340758656261     -1.388459506046      3.115020003326
 C        -1.005907899646     -0.573842917146      3.424910403552
 C         2.140773811895     -1.646554713540      2.052068580560
 C         1.853093131700     -1.550588069241     -0.465285459839
 H         1.535645780555     -1.437735413767      4.174903424035
 H        -1.314289855780     -1.381598448977      4.094485747521
 H        -1.827304808874     -0.313525553316      2.755824387531
 H        -0.729292260702      0.301940271874      4.018366830924
 H         3.167930937920     -1.969097867428      1.999748899802
 H         1.491473876223     -2.509821988650     -0.848266933714
 H         1.368807905128     -0.753288143091     -1.034642510601
 Ir       -1.401942740512     -0.562291009568     -0.026808580256
 C         3.350181414695     -1.487591168840     -0.603333754296
 C         4.096196293867     -2.637002731667     -0.858967733955
 C         4.022758245884     -0.249768665776     -0.507785220096
 C         5.482121942656     -2.587200859370     -1.018703641154
 H         3.575919802059     -3.588875463123     -0.939583653886
 C         5.410623536768     -0.191012996373     -0.667298471349
 C         6.130069719969     -1.360133152378     -0.920416354655
 H         6.043266703394     -3.494388706337     -1.220065373779
 H         5.933102045800      0.756435176951     -0.598591515999
 H         7.208137869129     -1.300499898306     -1.043340205254
 O         3.235520065289      0.821455834867     -0.260880682039
 C         3.827795066128      2.108310143507     -0.208296633682
 H         4.551649294170      2.182217842195      0.612785184634
 H         4.324810803515      2.358298778942     -1.153573725268
 H         3.007320256617      2.804324390888     -0.033682441605
 O        -0.516077861032      1.234773984925     -0.165259277348
 C        -0.851794531689      2.262838920174     -1.030594345650
 H        -0.419683562659      2.105340263968     -2.038348269411
 H        -1.941318759698      2.361707130969     -1.198512091854
 C        -0.363745580244      3.613292004785     -0.531102533179
 C        -0.516405327151      4.756777613850     -1.325045436484
 C         0.231592527283      3.744630881849      0.725270714488
 C        -0.088287368735      6.002855486769     -0.873318873117
 H        -0.976256449725      4.669269924283     -2.308514468674
 C         0.663409609402      4.992520106569      1.180596385063
 H         0.344739725169      2.850158151285      1.329320995352
 C         0.505170595850      6.126176187207      0.384911156654
 H        -0.216072755837      6.880041785198     -1.503063914499
 H         1.122521026618      5.079286099445      2.162914077963
 H         0.839841758094      7.097668270254      0.739402163119
77
S_TS_15_13_a.xyz
 C         2.967344198046      0.400178967175     -1.479651498476
 C         2.435977160612     -2.075395381401     -2.050778981708
 C         2.642496185932     -1.905289300144      0.460827817635
 C         4.548230232900     -0.113176978412      0.432680098609
 C         2.091732490609     -0.607586079152     -1.923646103589
 C         3.116838436315     -2.631590014229     -0.792626336595
 C         3.323729403523     -0.781302778720      1.021716164098
 C         4.411531482700      0.147031758294     -1.077912487067
 H         2.739510921028      1.427111597161     -1.761916530428
 H         3.054856290926     -2.248791119141     -2.944497139850
 H         2.896889258572     -3.700800752849     -0.698922573698
 H         2.109938020141     -2.542225783687      1.167961117239
 H         5.456201138022     -0.698104848436      0.647865163111
 H         5.018820750531      1.016011948736     -1.352571535008
 H         1.260934103377     -0.300463264960     -2.555868207779
 H         1.496910519465     -2.615056150652     -2.218485991919
 H         4.206981338482     -2.557418336662     -0.872995464898
 H         3.261210711576     -0.677891505462      2.106470125331
 H         4.670853420252      0.846465874867      0.947168531574
 H         4.814763238431     -0.694164209165     -1.652510482221
 C         0.513708513383     -0.485595450527      1.838206364129
 N        -0.400151274706     -1.487311843128      2.017310970537
 N         0.679567561132      0.033938261256      3.086072063279
 C        -0.772373242366     -1.598310516008      3.345477543020
 C        -0.904293887666     -2.346427180788      0.957857668196
 C        -0.091582379969     -0.638445207237      4.016051528749
 C         1.556282606807      1.149766963403      3.419019372123
 H        -1.492207867646     -2.326874206407      3.683524068846
 H        -0.654974376376     -3.386696671091      1.192713441011
 H        -0.332836484905     -2.076012482094      0.059350308354
 H        -0.092121173565     -0.370225832607      5.061066782876
 H         2.544369899395      0.788061282344      3.717655034463
 H         1.624244195311      1.803049603471      2.540844095048
 H         1.116175036981      1.697933757958      4.255386532260
 Ir        1.551106883103     -0.116577757635      0.108699015452
 C        -0.733405897826      1.143295885670     -1.830744381556
 C        -0.078000433522      1.595740656641     -2.989726470341
 C        -2.057995564546      0.693670189369     -1.955654153184
 C        -0.725960882399      1.585586513790     -4.223705727257
 H         0.941449698213      1.961389012006     -2.925375054009
 C        -2.698324394389      0.680961775982     -3.191738272813
 H        -2.588311229714      0.347062778369     -1.072123402044
 C        -2.037896637797      1.127431132237     -4.336402737089
 H        -0.195795602477      1.941450097937     -5.103394564842
 H        -3.722637052661      0.323035874835     -3.255904211992
 H        -2.538247398725      1.120918258017     -5.300521000738
 N        -0.100223139729      1.190844795372     -0.561678069427
 H        -0.825275577396      1.012451017107      0.129766951227
 C        -1.615389530619      4.126360488059     -0.644224848116
 C        -0.776417250433      3.544841770929      0.313081303482
 C        -1.111788005157      3.664950901825      1.665431563922
 C        -2.271585601307      4.330429373996      2.055295337107
 C        -3.109798706256      4.897058436261      1.092960422089
 C        -2.775595236792      4.797035814408     -0.257796303069
 H        -1.354305777969      4.057309254637     -1.697525357805
 H        -0.427089927692      3.247468194278      2.397690048212
 H        -2.518560375617      4.420615199241      3.110636693279
 H        -4.011707040265      5.423464162521      1.394816327790
 H        -3.416991386215      5.247012460937     -1.011528398947
 C         0.502762260483      2.818542590824     -0.076582374436
 H         0.813553121317      3.121320087160     -1.099039586064
 O         1.403000027722      2.661755591812      0.813083579482
 C        -2.390457254679     -2.218174817771      0.717104149459
 C        -3.170419484254     -1.187795681385      1.236811918466
 C        -3.009329674696     -3.182061072105     -0.105576044947
 C        -4.538239066862     -1.102651240484      0.962067934723
 H        -2.704783771365     -0.439149768241      1.871326519678
 C        -4.375652441277     -3.106854746339     -0.381289966397
 C        -5.134325963647     -2.064202593333      0.155062885804
 H        -5.124983343578     -0.289485318306      1.378004608674
 H        -4.853260232478     -3.848132001943     -1.011894950519
 H        -6.196706359109     -2.012837133131     -0.066309125107
 O        -2.181199196933     -4.148327261928     -0.587601257330
 C        -2.731080196276     -5.145646625414     -1.430097902729
 H        -3.502244480636     -5.729632756903     -0.912781609162
 H        -3.156810513279     -4.709687871549     -2.341832139532
 H        -1.903237376563     -5.802693699391     -1.699190786228
77
S_TS_15_13_b.xyz
 C        -2.511054843080     -1.225766832858     -1.823961329012
 C        -3.890186119217     -2.327945422801      0.080743535137
 C        -1.521807756679     -3.175459104738      0.288949111366
 C        -1.052430167467     -3.250758312237     -2.282289813909
 C        -3.205702735213     -1.164666238733     -0.602692345793
 C        -2.989748415145     -3.566655930472      0.173879021781
 C        -0.649552986499     -3.068323024463     -0.834791408880
 C        -2.345904003916     -2.496867157761     -2.642348666458
 H        -2.399384892609     -0.296940628569     -2.381400431982
 H        -4.836936747389     -2.565949676219     -0.427861050630
 H        -3.276885697375     -4.166164322541      1.044864583932
 H        -1.053006138266     -3.468216975810      1.229014522886
 H        -1.142812943786     -4.320035272071     -2.529681542062
 H        -2.326495741061     -2.237688672983     -3.706103546111
 H        -3.603508758652     -0.196446992252     -0.305023924718
 H        -4.160541032721     -2.000185762911      1.091144867916
 H        -3.132634449415     -4.216973280323     -0.695901320252
 H         0.398533745473     -3.310943065534     -0.647745441523
 H        -0.233702188220     -2.860538360285     -2.896800424669
 H        -3.220278146430     -3.143573053931     -2.507674063780
 C         0.447300811243     -1.218560578122      1.197769984346
 N         0.312012725213     -1.376984519279      2.547275950483
 N         1.791571965843     -1.280738943098      0.987926303800
 C         1.541178836035     -1.547613694572      3.154987616151
 C        -0.948720972201     -1.358272162302      3.268137053272
 C         2.471472851726     -1.492560457045      2.171027977587
 C         2.414772726136     -1.143729051539     -0.343112142770
 H         1.644842646719     -1.684695200569      4.220003854873
 H        -1.091364784402     -2.299343368434      3.806577926358
 H        -1.746391543641     -1.229733744117      2.533870324911
 H        -0.965324166922     -0.529494498236      3.981278049465
 H         3.545035620987     -1.576488287510      2.208375127462
 H         2.170101817452     -2.038870923069     -0.921344863525
 H         1.921567936520     -0.296280807151     -0.842846414425
 Ir       -1.094298939248     -1.132765808833     -0.144466722668
 C        -2.060606829637      1.837410507070      0.548487245381
 C        -3.232950980755      2.125276233374     -0.169566847025
 C        -1.933865948345      2.361889195988      1.844751435958
 C        -4.246694259726      2.891519353875      0.403320939068
 H        -3.343759791591      1.762051923848     -1.186390672173
 C        -2.950209702430      3.123822932973      2.413679525809
 H        -1.024390835069      2.164570024911      2.408525798961
 C        -4.117576483620      3.391608085585      1.698084579568
 H        -5.143394777555      3.101384684658     -0.174068698104
 H        -2.825839289340      3.514568038907      3.420438550099
 H        -4.910925330909      3.987037096737      2.140427401687
 N        -1.013101473599      1.067219264797     -0.023086016536
 H        -0.186999527384      1.219115782961      0.552922211271
 C        -0.789993862847      4.049332426978     -1.668856002895
 C         0.077054635711      2.979541830724     -1.425584239790
 C         1.401890435318      3.254086580830     -1.069725861440
 C         1.841703365340      4.568816474519     -0.934083793399
 C         0.964663455243      5.631246988466     -1.163768571448
 C        -0.352448151094      5.367471547051     -1.536725606016
 H        -1.814437449052      3.849427387251     -1.972796092908
 H         2.077234980074      2.415657925780     -0.924835809362
 H         2.875651882563      4.771634460219     -0.664473576399
 H         1.309997283120      6.657319660094     -1.065258244276
 H        -1.038198774699      6.188231514756     -1.731990396299
 C        -0.365455220626      1.532924902634     -1.601827127383
 H        -1.331782886074      1.508550371609     -2.153499321805
 O         0.526788850186      0.666340143277     -1.894699379025
 C         3.911647830237     -1.000197473044     -0.290703440419
 C         4.733237259541     -2.012512735299     -0.786502106023
 C         4.522604715823      0.166713960603      0.217275890337
 C         6.123892554654     -1.895203925441     -0.793351992718
 H         4.266130438513     -2.911510755210     -1.181777002783
 C         5.914659468842      0.290160772913      0.223753235465
 C         6.707223755374     -0.740505128806     -0.284386614862
 H         6.738556848225     -2.696930645621     -1.190731338056
 H         6.387589409575      1.183901011225      0.614273667932
 H         7.788030007072     -0.628803754751     -0.278145562331
 O         3.675631641414      1.116222216879      0.693524701975
 C         4.231065463490      2.296344748778      1.247336037787
 H         4.849218314242      2.073920492529      2.125995832207
 H         4.832850162608      2.842650253317      0.511140438759
 H         3.383970303395      2.914075753417      1.546060462652
76
S_TS_16_17.xyz
 C        -2.835735069244      1.661018755276      0.496161532538
 C        -4.476958905748      0.512503823374     -1.142533754600
 C        -2.287717294271      0.893436847211     -2.368831669316
 C        -1.816760820511      3.222786083159     -1.231570961597
 C        -3.579083574731      0.551102780160      0.077119703008
 C        -3.805691733940      1.096415440881     -2.394460881632
 C        -1.369836825582      1.905299911420     -1.835960005693
 C        -2.913002501210      3.024860337707     -0.175779104208
 H        -2.504783389339      1.667841544150      1.531882012442
 H        -5.431084755983      1.018275791804     -0.924831437204
 H        -4.226263716634      0.613920086093     -3.284479407382
 H        -1.913415223093      0.363609734894     -3.247092863046
 H        -2.144184718649      3.935879683441     -2.006493572178
 H        -2.831600914908      3.797474091729      0.596677313144
 H        -3.809621233848     -0.198204984592      0.833332927458
 H        -4.724605256506     -0.538672862462     -1.329180539452
 H        -4.042896508513      2.162021126377     -2.503056903237
 H        -0.432623382587      2.000531523152     -2.390615780890
 H        -0.942490981096      3.680268961354     -0.752156549344
 H        -3.905832275311      3.152014745626     -0.620704506969
 C         0.143445453987     -0.518411413918     -1.521132758291
 N         0.189181913961     -1.556072899550     -2.401490853017
 N         1.426902884023     -0.067818146317     -1.463338645474
 C         1.474146379618     -1.754037509898     -2.867607459367
 C        -0.923954161017     -2.418502676012     -2.759051151852
 C         2.253043327567     -0.814341669296     -2.278844743179
 C         1.862405210101      1.048987519951     -0.603938929686
 H         1.717753086084     -2.535992855697     -3.569407139011
 H        -0.877590061776     -3.351106767375     -2.190064138364
 H        -0.880986845257     -2.639174393644     -3.828228650507
 H        -1.851092006207     -1.899689271320     -2.520262312660
 H         3.305764935955     -0.606992464363     -2.375935491395
 H         1.238163268000      1.909378904260     -0.854547413888
 H         1.629942571263      0.759379527765      0.422505123787
 Ir       -1.474563140387      0.246596167863     -0.555836472816
 C        -1.177270593889     -1.263266459395      1.127433165552
 H        -2.072180729410     -1.336578574288      1.762527657902
 N        -0.370371968218     -0.146962910743      1.335053434993
 H        -1.957540600483     -1.330846949936     -0.229687297661
 C        -0.464750862234      0.546268477035      2.529005382301
 C        -0.109119494862      1.913741057946      2.584634814070
 C        -0.820354171492     -0.075637400390      3.748138441130
 C        -0.104049001076      2.610985978978      3.785637430882
 H         0.143056520108      2.415186282985      1.653795409858
 C        -0.819464545223      0.635793063705      4.946327142702
 H        -1.062688677024     -1.135063877889      3.756648221297
 C        -0.462350509449      1.982892531570      4.982693685262
 H         0.173183268093      3.663038992168      3.787250869311
 H        -1.094797390408      0.122462283484      5.865337176509
 H        -0.462285638356      2.532529950533      5.919567079682
 C        -0.521504600032     -2.605638132630      0.955179623819
 C        -1.306091620166     -3.765759795054      0.898225929772
 C         0.869312884672     -2.728194133335      0.889571520105
 C        -0.715838166244     -5.019874578791      0.768524665626
 H        -2.390104625781     -3.681021314228      0.958008829044
 C         1.461117939150     -3.983981457170      0.750919866560
 H         1.471544873433     -1.827217430207      0.953876949687
 C         0.674191093696     -5.133340256838      0.689112055162
 H        -1.338631935540     -5.910167928666      0.733627380653
 H         2.543950140819     -4.065019441810      0.697088010328
 H         1.137653829398     -6.111095771485      0.587496164980
 C         3.315496471938      1.398813033556     -0.768090814376
 C         3.717185857433      2.400750920548     -1.651735419808
 C         4.300547536959      0.744004377886      0.001637722917
 C         5.057548564717      2.762177359600     -1.787763868940
 H         2.956617638099      2.911118448401     -2.238332632219
 C         5.646228122962      1.103698548968     -0.123912707800
 C         6.015467894253      2.108634967748     -1.018725614820
 H         5.345835180091      3.547556140717     -2.479520524749
 H         6.407541107515      0.609329664922      0.468724442411
 H         7.064308388702      2.378881162083     -1.106168178020
 O         3.850108909538     -0.225870377865      0.837273276033
 C         4.773175205646     -0.842754185155      1.718201746422
 H         5.539879333979     -1.404312719311      1.170146449353
 H         5.258497206521     -0.105924249526      2.369117425517
 H         4.189069610482     -1.531789895961      2.328531592384
14
ter_butoxide.xyz
 C        -1.810455900756      0.661144410161      0.001929160437
 C        -0.244095125384      0.729360420030     -0.068535096972
 H        -2.208624607215      1.684093247551     -0.025449118571
 H        -2.185036912729      0.143714873799     -0.891602684119
 H        -2.221918358441      0.154323156516      0.891140117489
 C         0.273582742028     -0.750732744794      0.000869582079
 H         1.371643354912     -0.742207419432     -0.021371920720
 H        -0.049018751589     -1.324675009865      0.885984733152
 H        -0.063962747224     -1.285666467125     -0.897059377751
 O         0.184079754427      1.360093556968     -1.158451996097
 C         0.231348836045      1.433438958994      1.251526726987
 H        -0.136775444252      2.468301222832      1.253602056322
 H        -0.094334732920      0.949837067515      2.187950480661
 H         1.328497363100      1.479358786849      1.252154397105
78
ts_12_13.xyz
 C        -5.429779852273      3.057913427503     -0.951666059254
 C        -3.776729127116      3.039748138609     -2.938451264356
 C        -2.526875843890      3.964090002308     -0.929730585952
 C        -4.585534650933      5.212556800374      0.087313476285
 C        -4.641827166215      2.378503502398     -1.888864662655
 C        -2.919940830882      4.192000218598     -2.385627308921
 C        -3.275944007918      4.458264189211      0.179636661117
 C        -5.579444458513      4.568626629107     -0.896856655746
 H        -6.218635000584      2.492469548492     -0.456049347827
 H        -4.397112458514      3.384452436781     -3.778626590747
 H        -2.012772859299      4.288410863689     -2.991504339916
 H        -1.453132238657      3.858793983567     -0.768216962920
 H        -4.406265820322      6.266123508088     -0.175288568940
 H        -6.601856491297      4.816538220607     -0.593031316991
 H        -4.875119649257      1.333172612450     -2.111875133456
 H        -3.119671179968      2.264612463597     -3.346434106250
 H        -3.443424642675      5.149273679103     -2.482432392895
 H        -2.704120189814      4.697905526164      1.079151949051
 H        -5.030042567085      5.221296337927      1.089788102969
 H        -5.455353313493      4.988073215028     -1.899934693638
 C        -2.042566769902      2.008047962423      1.307186680643
 N        -0.840303812179      1.439487185123      1.021864346598
 N        -1.996174122837      2.244521548148      2.645516205593
 C        -0.063006999797      1.322055768238      2.159733716877
 C        -0.437610313076      0.962347230649     -0.291399573050
 C        -0.790839227880      1.830302495498      3.183169757660
 C        -3.083810690208      2.809583515307      3.426265510956
 H         0.925472430180      0.890531756380      2.140758286247
 H        -0.287442430430     -0.119970736771     -0.269371471982
 H         0.488113656878      1.451820617738     -0.604618478969
 H        -1.236154598928      1.201402365110     -0.995387736551
 H        -0.561308752252      1.932167019606      4.232255223927
 H        -3.424470546543      2.089041892952      4.174176663511
 H        -2.757025179214      3.724852543558      3.926722058938
 H        -3.905156630814      3.037364638180      2.745559835207
 Ir       -3.564832394445      2.386225540127      0.014131058817
 O        -4.340608046148      0.526302601298      0.594237631322
 C        -4.478416153717     -0.521230362330     -0.100033011856
 C        -4.604285108088     -1.829510479180      0.539204559016
 C        -4.686421263173     -1.977944030826      1.931504949245
 C        -4.567111884577     -2.962104906663     -0.288572151384
 C        -4.722025400845     -3.250281696998      2.489030425732
 H        -4.715172376070     -1.091565339688      2.557725286079
 C        -4.594095960584     -4.233080869961      0.277835763254
 H        -4.533907511851     -2.802472227773     -1.366173428707
 C        -4.670242095917     -4.377992624066      1.663832425288
 H        -4.787615391026     -3.370168970930      3.567032196161
 H        -4.562070450404     -5.112301829039     -0.359698860153
 H        -4.693763519509     -5.371169661319      2.104619864854
 H        -4.296371556279     -0.522044237895     -1.182036169089
 C        -9.765993892445     -1.549525061820      0.728849878603
 C        -8.743615194424     -0.748023424185      0.234513054390
 C        -7.766433097697     -1.269934667289     -0.642654984385
 C        -7.867913565032     -2.633930120800     -0.996248966682
 C        -8.892614807241     -3.426188795965     -0.491192836426
 C        -9.852082353496     -2.897996017064      0.375095772786
 H       -10.505175468817     -1.115621689631      1.398864184995
 H        -8.689237436970      0.301067267588      0.520431424219
 H        -7.136073942889     -3.048279325837     -1.681566246712
 H        -8.946224642143     -4.472176834245     -0.785181587127
 H       -10.652604287491     -3.521797683898      0.762441843689
 N        -6.735501151219     -0.500607298742     -1.126392458972
 H        -6.129452418985     -0.789142324768     -2.053544161397
 H        -6.893386324389      0.492831209620     -1.012414478372
 O        -5.095539620588     -1.034387581663     -2.936972521003
 C        -5.267784625491     -1.155621425033     -4.307304359066
 C        -6.261901319974     -0.100834356339     -4.837777157466
 C        -3.908214556354     -0.957225200877     -5.006862572124
 C        -5.802892605922     -2.559341260677     -4.664974024928
 H        -7.235611383625     -0.223277627113     -4.349961015169
 H        -5.895991830310      0.906941158153     -4.609629443291
 H        -6.414489542889     -0.170625727481     -5.922657005819
 H        -3.187247378364     -1.688560526274     -4.623721999188
 H        -3.970048563018     -1.070305497873     -6.096973929576
 H        -3.518600575241      0.043562708120     -4.786904016606
 H        -5.923376544226     -2.705719271296     -5.746558431051
 H        -5.113009809580     -3.324636410273     -4.291017226000
 H        -6.777241332839     -2.721505964835     -4.190380500467
63
ts_15_13.xyz
 C         0.790845850949     -2.437978019177     -1.196324037573
 C         2.108282244104     -3.103926779732      0.935432988571
 C         3.124433535282     -0.951198849119      0.077457781902
 C         2.787365537278     -1.524544168580     -2.456544188179
 C         0.889374454045     -2.593845157338      0.197021654165
 C         3.399294466906     -2.384305027236      0.516961217402
 C         2.882674863564     -0.577867659493     -1.279223935854
 C         1.920099095519     -2.761336775099     -2.159564285787
 H        -0.205997139865     -2.415793375630     -1.632848839477
 H         2.205563687869     -4.192407459955      0.803483325001
 H         4.103218043333     -2.377933321395      1.356527807621
 H         3.599464956724     -0.194318712966      0.702760822879
 H         3.789331075448     -1.822079592673     -2.803067291904
 H         1.498012804239     -3.138623828185     -3.096884833937
 H        -0.038378674402     -2.721384445528      0.752073376204
 H         1.935168843383     -2.941428446446      2.005323259970
 H         3.904159764564     -2.927254834829     -0.289584255274
 H         3.205204376378      0.425814412998     -1.564682514432
 H         2.326796878848     -0.964293003573     -3.277609323200
 H         2.533255876717     -3.574842372657     -1.756042842379
 C         1.434189404606      1.441127933838      0.347381425011
 N         1.733746565653      1.856059604155      1.613391063530
 N         1.501408969266      2.577616930681     -0.399388851692
 C         1.986011635484      3.214743949483      1.648522042495
 C         1.764850940133      0.994091594454      2.782397113593
 C         1.842692734402      3.667540800359      0.379106680923
 C         1.265434260959      2.641812010084     -1.836434500771
 H         2.231680795810      3.733108320867      2.562191128713
 H         2.757757030781      1.011888115231      3.240063995374
 H         1.529992588341     -0.018216825961      2.445941197056
 H         1.023373791549      1.321963359420      3.516044341038
 H         1.945360948032      4.658706936602     -0.034327480997
 H         2.203758399959      2.514225370299     -2.384090928494
 H         0.546953319797      1.857235635915     -2.110049133389
 H         0.849439632273      3.623067798658     -2.076381313879
 Ir        1.069919055541     -0.482567053931     -0.231384096312
 C        -1.845728761800     -0.754518143535      1.092565532837
 C        -2.309376355571     -2.066165229398      0.897500042555
 C        -2.191007125174     -0.101101908852      2.286126291741
 C        -3.073448744673     -2.700735338454      1.875672557638
 H        -2.083690147009     -2.585683139695     -0.028105659961
 C        -2.949686684367     -0.740977656871      3.261927618893
 H        -1.858967852387      0.922899679655      2.444272532169
 C        -3.394615195532     -2.048342498163      3.065193652715
 H        -3.421465810849     -3.715444734827      1.700679088545
 H        -3.199586585586     -0.211305953181      4.177616550931
 H        -3.988535473897     -2.548596607987      3.824512947624
 N        -1.077961844050     -0.084810901292      0.101923232210
 H        -1.076863252639      0.901695813777      0.354238025049
 C        -4.201520025609      0.331462194987     -0.994392443246
 C        -2.968174229491      0.860309260775     -1.389361461859
 C        -2.886620683443      2.222848599349     -1.693964500551
 C        -4.004205446835      3.046404662639     -1.581537136880
 C        -5.228196424751      2.512707134362     -1.172904512626
 C        -5.324759825616      1.151371969358     -0.885037253457
 H        -4.283759555817     -0.730332328738     -0.775556397432
 H        -1.934066080671      2.606729541528     -2.048198033910
 H        -3.927732321979      4.103605444759     -1.825028134784
 H        -6.103903498964      3.151583725002     -1.091619618085
 H        -6.277654535932      0.725980757962     -0.579925291809
 C        -1.723009041270     -0.007414493626     -1.533485889891
 H        -2.021822589421     -1.076786018267     -1.609287574511
 O        -0.787781520135      0.418736105191     -2.296439731823
62
ts_16_17.xyz
 C         2.514184142853     -0.128011052854     -0.902546005791
 C         1.923005308112     -2.082324184241     -2.494875727278
 C         1.083867276550     -2.688283420300     -0.181644977557
 C         3.126603221227     -1.604221745052      1.076670893427
 C         1.783909648062     -0.668911363622     -1.967735597422
 C         1.930480576283     -3.133874421487     -1.377037628742
 C         1.662075664300     -1.983589533621      0.966443928822
 C         3.626806737467     -0.871813505227     -0.177655285697
 H         2.560264596402      0.956412127900     -0.842928927098
 H         2.820084149594     -2.161209241992     -3.129306532023
 H         1.542689939435     -4.080236029772     -1.771921694165
 H         0.295699654918     -3.399972979229      0.072021448737
 H         3.757908373197     -2.482155436222      1.293572405038
 H         4.404452799429     -0.150565590304      0.096418875604
 H         1.361251225009      0.038468214164     -2.680701695437
 H         1.066346367446     -2.269054189153     -3.152317786223
 H         2.955291918296     -3.352883735697     -1.053478969658
 H         1.231117023084     -2.255846966182      1.933250934506
 H         3.231556724358     -0.938179884044      1.942028447403
 H         4.101854626182     -1.574082301424     -0.871091881519
 C        -1.098129941654     -1.170116782657      1.012868574677
 N        -2.165995623379     -1.957748603697      0.702729419125
 N        -1.293842341638     -0.840665401259      2.318638800723
 C        -3.007515157373     -2.106694242881      1.788248478268
 C        -2.464576667288     -2.504538163992     -0.610065198271
 C        -2.454268973506     -1.407603804871      2.808002004210
 C        -0.405941686582     -0.007939507490      3.114850840413
 H        -3.917546758689     -2.683302330728      1.736238079647
 H        -3.191440757653     -1.871397948429     -1.126348108317
 H        -2.870251516808     -3.512559291949     -0.497469454468
 H        -1.540968353577     -2.532173393737     -1.186685512379
 H        -2.779163709260     -1.264384089847      3.826547521071
 H        -0.988124923931      0.461974330321      3.910005684878
 H         0.392573733858     -0.607717097093      3.559578666079
 H         0.015184770550      0.753938689329      2.459766534689
 Ir        0.480883806452     -0.683188919594     -0.172481072550
 C        -0.655449743759      1.141962498624     -0.922350764249
 H        -0.225131085862      1.543541123821     -1.851231222662
 N         0.032685750886      1.453097648367      0.248991251593
 H        -0.631499928078     -0.343446118496     -1.393149086863
 C         0.915247301065      2.520299119903      0.255795582456
 C         1.999477961282      2.539301380795      1.162491113574
 C         0.731233770575      3.666511064195     -0.551004871612
 C         2.841133301207      3.639903064781      1.260318854786
 H         2.175339902761      1.654738688794      1.769179759659
 C         1.586345075009      4.762146273084     -0.450457043690
 H        -0.113632305207      3.708740007115     -1.233382556658
 C         2.647754077204      4.765314737136      0.453597219753
 H         3.667209056473      3.615340510822      1.967842014844
 H         1.410924575342      5.628870472301     -1.084249503256
 H         3.310487516994      5.622541348138      0.528979748103
 C        -2.155951508512      1.260421719131     -0.925036355934
 C        -2.881722717518      1.013466253644     -2.098373264563
 C        -2.844398749162      1.674202889369      0.217991802159
 C        -4.264858699176      1.168433213895     -2.125820432180
 H        -2.353589290066      0.699741181733     -2.997542958453
 C        -4.231456047391      1.823270979276      0.194599901191
 H        -2.268015880481      1.887092864115      1.112962747061
 C        -4.947017795913      1.570485060440     -0.974623009242
 H        -4.812264150649      0.980895729921     -3.046055740520
 H        -4.753630517778      2.148085519548      1.091127943077
 H        -6.026575740974      1.693400566483     -0.994513611095
51
ts_9_10.xyz
 Ir       -0.750046261673     -0.166660710733     -0.065057172421
 N         0.808926300612      2.370815070489     -0.680554629380
 N         1.174954156204      1.770212552460      1.351145214366
 C         0.502774758943      1.403030535272      0.225203128530
 C         1.651939585903      3.317507767668     -0.131581211662
 H         2.008788421710      4.165877102387     -0.694261184833
 C         1.885050355803      2.938537240248      1.148240771354
 H         2.491123093500      3.385463487625      1.920424098090
 C         0.307763812951      2.416483006285     -2.047253774516
 H         0.942582675886      3.089939457777     -2.626055181228
 H        -0.721122063936      2.783735349689     -2.065020175583
 H         0.346863591066      1.409452574512     -2.462116213370
 C         1.216281136590      1.017682944006      2.593228319417
 H         0.492427951048      0.206795374632      2.518459221695
 H         0.963095459060      1.671200863655      3.431996571120
 C        -2.090340101679     -1.908038028271      0.276982663905
 H        -1.446310895798     -2.767040091986      0.455051051693
 C        -2.205766876796     -1.466828516704     -1.048570764655
 H        -1.625922644542     -2.001003869780     -1.800765962167
 C        -3.346643340347     -0.635072488406     -1.601816200545
 H        -4.234190109699     -1.267811931888     -1.763454459957
 H        -3.036208393029     -0.286481299424     -2.593203559525
 C        -3.674477409208      0.584194567475     -0.727910300921
 H        -4.455440124575      0.342460169355      0.004574155178
 H        -4.102414476856      1.372482708927     -1.358314768773
 C        -2.426068110645      1.110579515847     -0.018450180509
 H        -2.215695583750      2.162046651348     -0.221983826778
 C        -2.044127972156      0.652113793123      1.321089767950
 H        -1.594432643372      1.419314855561      1.958289041961
 C        -2.841926347546     -0.351201970728      2.135961727976
 H        -3.773018489538      0.094179487028      2.521295507756
 H        -2.240813339221     -0.607175804208      3.017699788401
 C        -3.137111207438     -1.636957204535      1.347146686379
 H        -3.177444479762     -2.492659359171      2.030193676423
 H        -4.125596290713     -1.583779236732      0.877691049921
 O         0.532708162978     -0.703267795523     -1.852139119157
 C         0.967277671614     -1.468992223496     -0.874122966408
 H         0.455586387959     -1.155625834717      0.600369354585
 H         2.214753633537      0.599189891570      2.746034413929
 C         2.422756057756     -1.388111411166     -0.490564820987
 C         2.985304605764     -2.328903763698      0.380184544137
 C         3.241031703504     -0.401749658813     -1.045237480081
 C         4.337466826843     -2.273288840761      0.705617471901
 H         2.355158417531     -3.108920185583      0.804693000511
 C         4.595784183495     -0.342903293603     -0.718873993882
 H         2.796810559401      0.300591197830     -1.743157516520
 C         5.148177489163     -1.275245410167      0.158856565976
 H         4.763062686676     -3.010995072366      1.381170051984
 H         5.224586087277      0.427840599120     -1.157954823796
 H         6.204820493425     -1.232485301445      0.409436516125
 H         0.605597896080     -2.514159459984     -0.864009073608
65
ts_9_15.xyz
 C         0.702032450238     -2.511440304523     -1.545266454746
 C        -1.668068995297     -3.028051297600     -0.647515147551
 C        -0.235228184023     -2.359996645344      1.331738099521
 C         1.963296874209     -3.483776005150      0.414964056401
 C        -0.657412275939     -2.205284937172     -1.418907345006
 C        -1.176060292617     -3.419120629690      0.756633632576
 C         1.210939562861     -2.405328095068      1.168785013439
 C         1.347025906310     -3.758469010761     -0.965164590642
 H         1.238603112022     -2.060330009683     -2.379030605409
 H        -1.963140095997     -3.915921130754     -1.228228741990
 H        -2.041782563110     -3.537220082838      1.417869072726
 H        -0.576983971364     -1.952895472317      2.285278881823
 H         2.028218786377     -4.410544724468      1.006581489269
 H         2.119950528267     -4.117865288915     -1.653573387217
 H        -1.083923600346     -1.499406049357     -2.130822386187
 H        -2.567985841877     -2.412591104743     -0.546331605933
 H        -0.683787261490     -4.398924034823      0.742352929114
 H         1.788826352284     -2.021809430247      2.014385025401
 H         2.994397399523     -3.132619448505      0.282570709524
 H         0.603428842517     -4.559630321541     -0.903071634084
 C         0.717923520858      0.383193196337      1.503916358940
 N        -0.231625573824      0.939724566638      2.307984780009
 N         1.897590924473      0.810302846104      2.035025785099
 C         0.345097130950      1.703773960404      3.305411011675
 C        -1.662473380331      0.707737009640      2.193293132387
 C         1.686417181337      1.623515383256      3.132497285594
 C         3.215407310442      0.476552589858      1.523241834858
 H        -0.244355654705      2.230171625563      4.039784060711
 H        -2.004774587040      0.046290397114      2.994327922181
 H        -1.855719451798      0.246673121686      1.224334385046
 H        -2.197874904624      1.657156237910      2.257113073083
 H         2.499818936120      2.071457536723      3.681505647732
 H         3.720520720215      1.376668548030      1.165051283438
 H         3.810371934460      0.004409665700      2.309996125707
 H         3.082358288149     -0.218517279643      0.693964822480
 Ir        0.415821697993     -0.913411516509     -0.023111624571
 O        -1.178748889355      0.671892727485     -1.236055670819
 C        -1.849340718986      1.843224190578     -0.941049703936
 H        -1.725728266575      2.584949414559     -1.757883653119
 C        -3.347653143536      1.665492108748     -0.742446870771
 C        -3.983796737765      0.495452076575     -1.162129502637
 C        -4.122836294083      2.678023251658     -0.163273095681
 C        -5.361618665213      0.336517232154     -1.006120536972
 H        -3.371433835559     -0.280548167131     -1.610701282552
 C        -5.499064413930      2.524655483791     -0.006366190637
 H        -3.641567697425      3.597381712299      0.168519554639
 C        -6.124996384851      1.349338911959     -0.426918525111
 H        -5.841215596889     -0.581416462974     -1.338342476660
 H        -6.084823737397      3.320435032144      0.447726991271
 H        -7.197728766039      1.225976791310     -0.302572196973
 H        -1.460690085148      2.361313290888     -0.038117609661
 C         2.733411878620      3.717459920392     -0.487515040971
 C         4.014401022146      3.643517281366     -1.038721712947
 C         4.359097617645      2.524503148891     -1.797360498404
 C         3.444373106967      1.492648082799     -1.992594789292
 C         2.158775695559      1.555363917327     -1.431698187873
 C         1.813928401220      2.690390294614     -0.679950553108
 H         2.442261942670      4.588456883408      0.094537140291
 H         4.727094641365      4.449216558608     -0.888364104227
 H         5.347766248398      2.452161407604     -2.243680167194
 H         3.724730656306      0.624044761835     -2.585040294867
 H         0.819972447984      2.757001588816     -0.248793936397
 N         1.233505625529      0.512082998729     -1.616853496163
 H         0.129136916852      0.799216843345     -1.634328851377
 H         1.494421206264     -0.048934147085     -2.420965633252
3
water.xyz
 O         0.275662841422      1.140734153709     -1.684656292021
 H        -0.032903974110      1.193971448206     -2.594903473680
 H        -0.117319379583      1.912266838552     -1.264061580829
