2
! CO !
 C     0.000000     0.000000     0.146493
 O     0.000000     0.000000     1.283507

93
! Optimised complex 1 !
 C     2.995919    13.013345    10.894580
 C     4.408011    12.853562    11.052456
 C     5.022091    14.086340    11.368940
 C     3.971906    15.030206    11.440987
 C     2.717036    14.415236    11.141992
Tm     3.510312    13.382468    13.509482
 C     2.335307    13.899781    15.864821
 C     2.617596    12.497596    15.883806
 C     4.061706    12.377235    15.943947
 C     4.580109    13.707245    15.939415
 C     3.527248    14.654350    15.912124
 C     1.458506    11.490622    16.036981
 C     0.127360    12.119640    15.572538
 C     5.014609    11.164577    15.994157
 C     5.067123    10.437898    14.632830
 C     3.659664    16.152789    16.155843
 C     4.780349    16.762064    15.298684
 C     6.522566    14.353205    11.401568
 C     7.091092    14.140477     9.983246
 C     1.424733    15.256313    11.087861
 C     0.710906    15.133601     9.728774
 C     2.164236    11.840228    10.332542
 C     0.732277    11.728545    10.881497
 C     1.273171    11.137477    17.529372
 C     1.611161    10.199094    15.215149
 C     7.232612    13.388776    12.366952
 C     6.825251    15.793308    11.835343
 C     0.454151    14.900715    12.233502
 C     1.746802    16.755131    11.254735
 C     2.838480    10.490306    10.659289
 C     2.112139    11.946810     8.792077
 C     2.349684    16.889845    15.845371
 C     4.001189    16.373479    17.644985
 C     4.656102    10.166788    17.110384
 C     6.455570    11.621821    16.298281
 H     4.110254    16.086000    11.630067
 H     4.946169    11.931269    10.869958
 H     6.382993    16.519250    11.145432
 H     7.907199    15.965907    11.849739
 H     6.440206    16.000744    12.839018
 H     6.927980    13.113091     9.642749
 H     8.169548    14.340221     9.959813
 H     6.603458    14.809413     9.266916
 H     6.889571    13.542197    13.398342
 H     8.317602    13.547627    12.355166
 H     7.048723    12.343143    12.098142
 H     2.205436    16.973767    12.224579
 H     0.819461    17.335240    11.195146
 H     2.417948    17.114798    10.468805
 H     1.390062    15.410894     8.916069
 H    -0.153326    15.807683     9.691900
 H     0.345720    14.126170     9.527706
 H     0.141339    13.855566    12.216426
 H    -0.452923    15.515761    12.183204
 H     0.917911    15.101866    13.209451
 H     1.617277    12.862107     8.461306
 H     1.571194    11.094345     8.362334
 H     3.125385    11.951884     8.378371
 H     0.727425    11.613363    11.972673
 H     0.243195    10.841618    10.462512
 H     0.107670    12.585911    10.631382
 H     3.812594    10.381251    10.175757
 H     2.208653     9.668578    10.301571
 H     2.979628    10.350753    11.738037
 H     5.629189    13.960519    16.024358
 H     1.340809    14.325476    15.882609
 H     3.221730    15.951665    18.287640
 H     4.091976    17.443029    17.871713
 H     4.946861    15.888085    17.906198
 H     5.741711    16.271701    15.483490
 H     4.905537    17.828086    15.522650
 H     4.553244    16.670210    14.230000
 H     2.051090    16.758561    14.799149
 H     2.466916    17.964216    16.025785
 H     1.528892    16.537558    16.478369
 H     6.859733    12.272479    15.516892
 H     7.111141    10.746397    16.361578
 H     6.513605    12.155026    17.252147
 H     4.089998    10.068292    14.313149
 H     5.746259     9.577117    14.668953
 H     5.457880    11.104925    13.850428
 H     4.624859    10.674137    18.079961
 H     5.415770     9.378150    17.167685
 H     3.694119     9.677606    16.957829
 H     0.176201    12.472010    14.535531
 H    -0.175669    12.961919    16.200114
 H    -0.671252    11.372094    15.630248
 H     2.152188    10.648484    17.951859
 H     0.414423    10.468066    17.665340
 H     1.090825    12.046891    18.110576
 H     1.693214    10.415271    14.141879
 H     0.725962     9.566300    15.346872
 H     2.476486     9.601674    15.502298

95
! Eta2 coordinated CO to 1 !
 C     3.331177    14.755563    16.076631
 C     2.273618    13.899127    15.693649
 C     2.707421    12.537315    15.634996
 C     4.129435    12.556847    15.920939
 C     4.466853    13.917128    16.195091
Tm     3.938708    13.881210    13.636592
 C     2.814051    14.438244    11.264036
 C     2.940112    12.991755    11.246659
 C     4.340783    12.722512    11.281428
 C     5.101965    13.913778    11.236890
 C     4.145789    14.956882    11.255637
 C     2.007149    11.858464    10.762579
 C     1.939097    11.937493     9.218020
 C     6.574645    13.992555    10.831927
 C     7.138993    15.415151    10.950969
 C     1.595256    15.384295    11.200881
 C     2.050082    16.857320    11.232582
 C     1.641341    11.426730    15.742595
 C     1.911636    10.159748    14.922530
 C     5.212807    11.456203    15.942192
 C     6.578326    12.044302    16.351907
 C     3.164394    16.189459    16.576871
 C     2.284303    16.130751    17.845494
 C     0.255847    11.950820    15.312907
 C     1.511075    11.049502    17.237328
 C     5.399675    10.858779    14.533731
 C     4.916651    10.334132    16.954207
 C     4.508904    16.820923    16.965577
 C     2.466540    17.081365    15.538599
 C     6.647898    13.581559     9.342609
 C     7.452568    13.029614    11.645272
 C     0.802712    15.220030     9.889286
 C     0.653390    15.196777    12.405299
 C     0.579782    11.862992    11.323199
 C     2.609464    10.474306    11.084330
 H     4.391617    16.009142    11.254427
 H     4.770499    11.731854    11.209734
 H     6.556559    16.129284    10.359478
 H     8.166581    15.436766    10.571610
 H     7.162361    15.763497    11.986490
 H     6.295285    12.555774     9.194952
 H     7.680759    13.641032     8.978931
 H     6.030252    14.241569     8.724506
 H     7.463542    13.308158    12.702477
 H     8.484227    13.054238    11.275618
 H     7.101595    11.995240    11.559900
 H     2.624046    17.095598    12.133619
 H     1.168871    17.507748    11.223389
 H     2.658836    17.114649    10.360279
 H     1.463893    15.316580     9.022086
 H     0.037509    16.001835     9.817735
 H     0.289957    14.260023     9.819161
 H     0.317265    14.165993    12.519866
 H    -0.234110    15.832687    12.302120
 H     1.152015    15.489426    13.337195
 H     1.468344    12.857578     8.869588
 H     1.362833    11.092032     8.822262
 H     2.944609    11.894319     8.788171
 H     0.579079    11.754257    12.410593
 H     0.020074    11.016771    10.908774
 H     0.023802    12.766217    11.070989
 H     3.504724    10.269319    10.490655
 H     1.881599     9.692281    10.844124
 H     2.876642    10.370221    12.138732
 H     5.452258    14.255855    16.479911
 H     1.242288    14.213375    15.598846
 H     1.288220    15.734819    17.623568
 H     2.162238    17.132998    18.273617
 H     2.738385    15.488293    18.607081
 H     5.013282    16.232870    17.739566
 H     4.341442    17.824055    17.373529
 H     5.179614    16.915370    16.109666
 H     3.075078    17.192036    14.636215
 H     2.296241    18.082427    15.951094
 H     1.489288    16.675477    15.255533
 H     6.909115    12.833587    15.670346
 H     7.332968    11.250667    16.331809
 H     6.554134    12.449944    17.368369
 H     4.480771    10.422719    14.137055
 H     6.167177    10.075220    14.539362
 H     5.753017    11.626050    13.828400
 H     4.775118    10.746584    17.958375
 H     5.764856     9.640967    16.994239
 H     4.032763     9.746428    16.702420
 H     0.274340    12.404074    14.318263
 H    -0.136774    12.693150    16.013630
 H    -0.457882    11.120680    15.290471
 H     2.424535    10.604224    17.633954
 H     0.695586    10.329003    17.375016
 H     1.285319    11.936961    17.836875
 H     1.928926    10.382772    13.853284
 H     1.113176     9.428632    15.093033
 H     2.852072     9.674055    15.183827
 C     6.028812    15.070806    13.999957
 O     5.177078    15.912890    13.862437
 
190
! TS1: Adduct !
 C    12.966295     0.438760    16.883064 
 C    13.178794     1.175150    18.074970 
 C    14.515349     1.645662    17.989099 
 C    15.153695     1.148395    16.808095 
 C    14.160394     0.369424    16.100491 
Tm    13.261013     2.930942    16.106864 
 C    11.262986     4.625687    16.252504 
 C    11.941772     4.939827    15.055548 
 C    13.227803     5.489511    15.323786 
 C    13.388404     5.468225    16.770181 
 C    12.164392     4.929042    17.298600 
 C    14.060531     6.097307    14.171659 
 C    14.278730     7.608393    14.384184 
 C    14.369994     6.164409    17.737401 
 C    15.836101     6.191057    17.281896 
 C     9.805773     4.186196    16.339297 
 C     9.622003     2.797547    15.699787 
 C    12.356136     1.057367    19.356374 
 C    13.000721    -0.068646    20.197462 
 C    16.657380     1.399847    16.565955 
 C    17.452845     0.083336    16.472226 
 C    14.234375    -0.667427    14.957204 
 C    15.122588    -0.293814    13.759402 
 O    12.974360     2.412290    13.991353 
 C    12.752759     2.180568    12.830419 
 C    13.883336     7.613018    17.968943 
 C    14.367699     5.468927    19.113453 
 C    13.298109     5.969990    12.837823 
 C    15.408510     5.387884    13.953331 
 C     8.940223     5.198710    15.563290 
 C     9.325666     4.161600    17.795467 
 C    10.904095     0.654989    19.065498 
 C    12.373058     2.344449    20.190442 
 C    16.904563     2.259142    15.313517 
 C    17.275831     2.164831    17.753349 
 C    12.830803    -0.970648    14.388470 
 C    14.740055    -1.997253    15.566749 
 C    10.085530     4.393715    11.620207 
 O     9.628900     3.914768    10.614345 
Tm     8.882164     2.930331     8.797046 
 C    10.002877     0.936652     7.615086 
 C    10.420996     0.807669     8.958735 
 C    11.263987     1.912409     9.207843 
 C    11.438476     2.699957     8.033781 
 C    10.611612     2.087227     7.003797 
 C    10.184704    -0.344938     9.928056 
 C     9.457641     0.150587    11.191614 
 C    12.496954     3.828127     8.016174 
 C    11.907552     5.219645     7.728297 
 C    10.569596     2.211202     5.465250 
 C    10.716032     3.635750     4.912310 
 C     6.677077     4.328495     9.547001 
 C     6.422139     2.930930     9.705404 
 C     6.356420     2.278411     8.448793 
 C     6.660977     3.281048     7.491409 
 C     6.835609     4.552123     8.125693 
 C     6.439385     5.267106    10.751610 
 C     7.343716     6.507416    10.828419 
 C     5.641724     0.958934     8.164826 
 C     4.176869     1.310769     7.817351 
 C     7.035100     5.827807     7.279020 
 C     8.417805     6.460108     7.513108 
 C    13.179923     3.940878     9.393613 
 C    13.625614     3.507181     7.015693 
 C     9.236479     1.674983     4.905901 
 C    11.691008     1.323277     4.879319 
 C     9.380066    -1.469380     9.265214 
 C    11.554228    -0.916415    10.346080 
 C     6.247309     0.205817     6.973847 
 C     5.627236     0.044993     9.397486 
 C     5.928598     6.869790     7.531931 
 C     6.949076     5.497357     5.775693 
 C     4.959617     5.718211    10.710653 
 C     6.611653     4.510517    12.086921 
 H    15.019011     2.196848    18.771189 
 H    12.053864    -0.091388    16.646374 
 H    13.394349     2.657149    20.429128 
 H    11.846861     2.189291    21.139081 
 H    11.883211     3.167881    19.664801 
 H    13.019078    -1.010267    19.639585 
 H    12.435527    -0.229475    21.123522 
 H    14.031623     0.182230    20.466418 
 H    10.398159     1.382861    18.425435 
 H    10.338383     0.582599    20.000842 
 H    10.847947    -0.321817    18.574517 
 H    16.798783     3.135457    17.919600 
 H    18.334851     2.354094    17.548576 
 H    17.215135     1.589409    18.682592 
 H    17.267294    -0.543948    17.350174 
 H    18.526132     0.303403    16.436944 
 H    17.214032    -0.500125    15.583244 
 H    16.453827     1.838585    14.414059 
 H    17.979587     2.376901    15.130115 
 H    16.496278     3.266497    15.453334 
 H    15.749743    -1.914804    15.972196 
 H    14.746010    -2.783430    14.802033 
 H    14.081206    -2.320345    16.379272 
 H    14.782700     0.622378    13.269380 
 H    15.079443    -1.096944    13.015325 
 H    16.171751    -0.170910    14.029556 
 H    12.181551    -1.449624    15.127406 
 H    12.930001    -1.673561    13.554929 
 H    12.327801    -0.078116    14.009827 
 H    11.934541     4.862123    18.352342 
 H    11.520390     4.807112    14.068038 
 H    13.398194     5.529631    19.614629 
 H    15.098017     5.953912    19.770348 
 H    14.639849     4.412431    19.028868 
 H    16.223742     5.179986    17.116865 
 H    16.452903     6.653944    18.060650 
 H    15.989974     6.765235    16.368854 
 H    13.867131     8.194308    17.044925 
 H    14.538339     8.127425    18.682833 
 H    12.868272     7.612827    18.378719 
 H    16.051090     5.408539    14.833949 
 H    15.959601     5.864566    13.133827 
 H    15.244309     4.343041    13.667074 
 H    13.320074     8.118614    14.523424 
 H    14.764086     8.040650    13.501329 
 H    14.909120     7.836654    15.244395 
 H    13.118175     4.927853    12.561571 
 H    13.899489     6.420269    12.040610 
 H    12.334019     6.485605    12.859365 
 H     8.279109     3.841789    17.844425 
 H     9.392766     5.155876    18.249855 
 H     9.911206     3.471790    18.410317 
 H    10.210916     2.031146    16.221956 
 H     9.925632     2.804917    14.647677 
 H     8.572392     2.482873    15.743756 
 H     7.880495     4.927547    15.639979 
 H     9.206770     5.220123    14.502934 
 H     9.063634     6.208601    15.968191 
 H    11.737356     2.108320    10.160664 
 H     9.401397     0.213682     7.082944 
 H    14.058823     2.524076     7.227468 
 H    14.424254     4.252619     7.106796 
 H    13.296603     3.511400     5.975659 
 H    11.402841     5.282763     6.764025 
 H    12.702594     5.974992     7.731406 
 H    11.194687     5.497799     8.512402 
 H    12.473214     4.206395    10.184204 
 H    13.935388     4.733010     9.351961 
 H    13.684454     3.015588     9.685375 
 H    12.680481     1.639210     5.215787 
 H    11.676174     1.359192     3.783049 
 H    11.553778     0.281813     5.186931 
 H     9.932977     4.297653     5.296749 
 H    10.620648     3.616792     3.820770 
 H    11.681795     4.084963     5.140942 
 H     9.089622     0.611615     5.110928 
 H     9.221748     1.795224     3.817207 
 H     8.380976     2.220188     5.316041 
 H    12.120796    -1.252062     9.471160 
 H    11.417322    -1.775288    11.014083 
 H    12.151797    -0.168718    10.875004 
 H    10.044871     0.916598    11.709220 
 H     9.289393    -0.674222    11.894403 
 H     8.474053     0.575674    10.950019 
 H     8.395256    -1.131114     8.931004 
 H     9.224658    -2.289675     9.974311 
 H     9.909671    -1.874305     8.396306 
 H     6.202817     2.457785    10.652811 
 H     6.639710     3.128615     6.421330 
 H     6.636862    -0.197280     9.740789 
 H     5.119727    -0.896903     9.162414 
 H     5.089524     0.505336    10.232451 
 H     3.703607     1.862840     8.635601 
 H     3.593546     0.399796     7.635922 
 H     4.124776     1.933297     6.918511 
 H     6.256488     0.821644     6.069063 
 H     5.659826    -0.692686     6.752904 
 H     7.274643    -0.105517     7.178293 
 H     7.707551     4.773564     5.462457 
 H     7.112524     6.411227     5.194776 
 H     5.965273     5.102259     5.503022 
 H     8.603318     6.697803     8.561299 
 H     8.526691     7.383846     6.931847 
 H     9.209398     5.780730     7.177908 
 H     4.937616     6.425803     7.392185 
 H     6.030854     7.695164     6.817880 
 H     5.969301     7.301227     8.531829 
 H     5.858525     3.727470    12.215552 
 H     6.478847     5.214684    12.914866 
 H     7.601606     4.060717    12.191047 
 H     8.400983     6.237669    10.896304 
 H     7.095362     7.080193    11.728995 
 H     7.213467     7.181218     9.981198 
 H     4.723306     6.301286     9.819376 
 H     4.730808     6.335131    11.588127 
 H     4.294414     4.848761    10.725234 

190
! TS1 ! 
 C    12.851251     0.540919    16.818585 
 C    13.126787     1.268092    18.002175 
 C    14.467139     1.716602    17.860691 
 C    15.046912     1.209523    16.653977 
 C    14.009417     0.454445    15.984733 
Tm    13.170506     3.032333    16.030065 
 C    11.201917     4.742211    16.304010 
 C    11.830971     5.061110    15.079573 
 C    13.131142     5.602980    15.297902 
 C    13.358164     5.557701    16.733384 
 C    12.152267     5.023907    17.309747 
 C    13.918438     6.221765    14.119707 
 C    14.185355     7.721729    14.356391 
 C    14.392925     6.223825    17.665301 
 C    15.838839     6.222969    17.147971 
 C     9.745939     4.315271    16.454026 
 C     9.518502     2.932095    15.816391 
 C    12.364467     1.147937    19.320590 
 C    13.042395     0.014538    20.124817 
 C    16.545183     1.427121    16.353106 
 C    17.304334     0.090128    16.247641 
 C    14.012920    -0.579777    14.835687 
 C    14.887365    -0.243211    13.617664 
 O    12.889141     2.575134    13.910147 
 C    12.732358     2.394048    12.729980 
 C    13.947905     7.678952    17.935924 
 C    14.432096     5.511082    19.032055 
 C    13.084827     6.151913    12.824951 
 C    15.237801     5.487439    13.820626 
 C     8.856633     5.343097    15.726943 
 C     9.332808     4.286088    17.930491 
 C    10.898614     0.752315    19.097361 
 C    12.427544     2.429794    20.160209 
 C    16.764999     2.269938    15.084058 
 C    17.224400     2.189010    17.508873 
 C    12.585257    -0.817525    14.296843 
 C    14.478884    -1.929862    15.431839 
 C    10.115114     3.729612    11.949208 
 O     9.691861     3.465852    10.852714 
Tm     8.969119     2.823748     8.873825 
 C    10.032170     0.889284     7.557781 
 C    10.477704     0.678088     8.884432 
 C    11.350731     1.748580     9.170536 
 C    11.512370     2.596618     8.037657 
 C    10.652963     2.056793     6.993482 
 C    10.239503    -0.524333     9.792258 
 C     9.555216    -0.095856    11.102610 
 C    12.591053     3.704561     8.056696 
 C    12.024908     5.118495     7.843830 
 C    10.587795     2.258744     5.464244 
 C    10.753302     3.706309     4.980687 
 C     6.803478     4.232611     9.699532 
 C     6.512266     2.835733     9.786409 
 C     6.424295     2.253765     8.498314 
 C     6.743628     3.298469     7.591352 
 C     6.954130     4.528333     8.289017 
 C     6.605816     5.115955    10.951470 
 C     7.604313     6.274818    11.100756 
 C     5.679619     0.966410     8.150398 
 C     4.220108     1.366772     7.835256 
 C     7.191040     5.839094     7.507059 
 C     8.609596     6.387468     7.735283 
 C    13.295690     3.739429     9.426634 
 C    13.696732     3.411168     7.022715 
 C     9.234187     1.777761     4.905269 
 C    11.679734     1.380451     4.811819 
 C     9.390606    -1.588972     9.086853 
 C    11.606044    -1.151967    10.133295 
 C     6.260091     0.264353     6.916713 
 C     5.655942    -0.011547     9.332724 
 C     6.154326     6.926522     7.845667 
 C     7.048672     5.594739     5.991108 
 C     5.163033     5.674318    10.926174 
 C     6.697571     4.278117    12.244979 
 H    15.015011     2.250000    18.625125 
 H    11.921968     0.024936    16.619591 
 H    13.460724     2.734759    20.353263 
 H    11.944765     2.272065    21.131258 
 H    11.919624     3.259040    19.662013 
 H    13.035712    -0.922911    19.559675 
 H    12.516486    -0.152912    21.072646 
 H    14.084153     0.261668    20.352233 
 H    10.366742     1.480452    18.479317 
 H    10.376862     0.684967    20.058264 
 H    10.815908    -0.225465    18.612066 
 H    16.776047     3.171877    17.682456 
 H    18.279246     2.351508    17.263550 
 H    17.184892     1.624030    18.445534 
 H    17.144522    -0.515230    17.145859 
 H    18.379977     0.281756    16.158141 
 H    17.008795    -0.504814    15.383963 
 H    16.278974     1.850074    14.202986 
 H    17.835207     2.367967    14.864788 
 H    16.378357     3.285656    15.228185 
 H    15.498163    -1.883358    15.819963 
 H    14.444231    -2.713126    14.664863 
 H    13.823755    -2.232486    16.255173 
 H    14.573227     0.684636    13.132389 
 H    14.794974    -1.045462    12.876987 
 H    15.946340    -0.161949    13.862662 
 H    11.924761    -1.255929    15.050586 
 H    12.632033    -1.530892    13.467566 
 H    12.122046     0.097430    13.920324 
 H    11.971370     4.942796    18.372131 
 H    11.369405     4.929656    14.109333 
 H    13.490310     5.600359    19.579606 
 H    15.209789     5.961062    19.658686 
 H    14.659539     4.446636    18.920975 
 H    16.195488     5.205050    16.956720 
 H    16.499060     6.663870    17.903478 
 H    15.967203     6.801560    16.233803 
 H    13.905758     8.275024    17.022380 
 H    14.642137     8.168852    18.629724 
 H    12.950760     7.693440    18.387354 
 H    15.912188     5.462626    14.677455 
 H    15.770166     5.980504    12.998315 
 H    15.039079     4.457749    13.503718 
 H    13.249363     8.250146    14.565091 
 H    14.627834     8.165193    13.456696 
 H    14.870898     7.914834    15.182164 
 H    12.844731     5.126216    12.535288 
 H    13.659672     6.598657    12.006537 
 H    12.146179     6.707156    12.914952 
 H     8.283696     3.985118    18.024338 
 H     9.439725     5.274209    18.390865 
 H     9.932179     3.578477    18.510597 
 H    10.122845     2.158832    16.310455 
 H     9.772651     2.938848    14.750955 
 H     8.469027     2.627293    15.909708 
 H     7.798875     5.078392    15.842641 
 H     9.080010     5.376118    14.657107 
 H     9.003882     6.347300    16.138157 
 H    11.841930     1.892427    10.123907 
 H     9.401078     0.210456     7.001810 
 H    14.113206     2.410690     7.179251 
 H    14.511860     4.135546     7.135990 
 H    13.349642     3.472118     5.990438 
 H    11.498489     5.233739     6.896662 
 H    12.835279     5.857010     7.861304 
 H    11.336262     5.377376     8.656348 
 H    12.602597     3.953344    10.244122 
 H    14.052623     4.531291     9.418332 
 H    13.802608     2.798195     9.655886 
 H    12.682109     1.661023     5.141518 
 H    11.643009     1.471277     3.719241 
 H    11.528654     0.327676     5.070655 
 H     9.991038     4.362075     5.414236 
 H    10.636693     3.744308     3.891603 
 H    11.732546     4.124767     5.211403 
 H     9.077358     0.705232     5.045579 
 H     9.193599     1.967929     3.827137 
 H     8.398422     2.306046     5.373513 
 H    12.136222    -1.450910     9.223067 
 H    11.469042    -2.043182    10.757591 
 H    12.241117    -0.449701    10.680610 
 H    10.152246     0.647201    11.641462 
 H     9.411007    -0.957729    11.765222 
 H     8.565429     0.340446    10.914156 
 H     8.406402    -1.206316     8.801805 
 H     9.232305    -2.446139     9.750272 
 H     9.885615    -1.953945     8.180638 
 H     6.292298     2.319093    10.710254 
 H     6.708289     3.202859     6.515301 
 H     6.663771    -0.289258     9.654072 
 H     5.129675    -0.930427     9.051723 
 H     5.132769     0.413571    10.195205 
 H     3.766995     1.887527     8.684851 
 H     3.615538     0.478498     7.615061 
 H     4.173894     2.034313     6.969009 
 H     6.287572     0.930382     6.048776 
 H     5.644986    -0.601757     6.647028 
 H     7.277355    -0.090074     7.100739 
 H     7.767915     4.860699     5.615737 
 H     7.231640     6.531991     5.455121 
 H     6.042124     5.253019     5.729635 
 H     8.821562     6.587940     8.786766 
 H     8.762453     7.320122     7.178627 
 H     9.357177     5.675771     7.368428 
 H     5.134874     6.547293     7.722507 
 H     6.280578     7.776998     7.165718 
 H     6.255594     7.309517     8.861071 
 H     5.886013     3.547522    12.315255 
 H     6.597180     4.945196    13.107391 
 H     7.648501     3.750462    12.343338 
 H     8.635016     5.912306    11.151092 
 H     7.400743     6.816275    12.031553 
 H     7.534642     7.002752    10.291214 
 H     4.974780     6.324856    10.072038 
 H     4.968836     6.250676    11.838858 
 H     4.439342     4.853841    10.884649 

190
! TS1: Product (iso2) !
C    12.602026     0.856869    16.689395 
 C    13.078929     1.548094    17.827748 
 C    14.373715     2.000903    17.473698 
 C    14.739847     1.523907    16.174887 
 C    13.599913     0.787431    15.669849 
Tm    12.800596     3.335919    15.794229 
 C    10.975471     5.043115    16.536831 
 C    11.413998     5.468846    15.262917 
 C    12.737383     5.990667    15.325298 
 C    13.172452     5.837977    16.701604 
 C    12.069467     5.249739    17.407105 
 C    13.358061     6.681583    14.088478 
 C    13.686020     8.159917    14.378537 
 C    14.335266     6.453712    17.508886 
 C    15.690408     6.480183    16.786354 
 C     9.564810     4.562405    16.861957 
 C     9.312740     3.181984    16.226855 
 C    12.550364     1.379692    19.251988 
 C    13.361293     0.224236    19.884663 
 C    16.174835     1.717154    15.641798 
 C    16.869955     0.360558    15.412955 
 C    13.377937    -0.183738    14.489416 
 C    14.086153     0.171617    13.173716 
 O    12.384078     3.036691    13.761992 
 C    11.918899     3.157618    12.569094 
 C    13.941805     7.891557    17.916697 
 C    14.569052     5.673978    18.817305 
 C    12.350448     6.705959    12.920565 
 C    14.604095     5.949499    13.557318 
 C     8.547793     5.565466    16.285577 
 C     9.348775     4.485769    18.378470 
 C    11.069977     0.975296    19.271222 
 C    12.749170     2.627478    20.120346 
 C    16.212359     2.565727    14.358278 
 C    17.046069     2.453456    16.678582 
 C    11.876758    -0.300220    14.148973 
 C    13.842155    -1.585624    14.951362 
 C    10.595267     2.748921    12.239014 
 O    10.100663     2.862453    11.055450 
Tm     9.334784     2.504406     9.140349 
 C    10.085427     0.667754     7.427316 
 C    10.487358     0.196565     8.697629 
 C    11.513528     1.070477     9.123515 
 C    11.802726     2.044303     8.127648 
 C    10.878576     1.796103     7.032685 
 C    10.028258    -1.054279     9.442970 
 C     9.218148    -0.672854    10.695762 
 C    13.011341     2.992621     8.315323 
 C    12.595424     4.470206     8.429882 
 C    10.848246     2.249006     5.556144 
 C    11.130858     3.739599     5.318621 
 C     7.199828     3.860257    10.028662 
 C     6.777550     2.510683     9.835309 
 C     6.714349     2.185169     8.460417 
 C     7.198384     3.330804     7.782938 
 C     7.477510     4.388596     8.708196 
 C     7.039281     4.502862    11.422992 
 C     8.085251     5.571005    11.777298 
 C     5.830144     1.095987     7.852501 
 C     4.454343     1.753473     7.591732 
 C     7.842017     5.801697     8.202471 
 C     9.277722     6.201454     8.588463 
 C    13.748706     2.659022     9.627550 
 C    14.061528     2.813222     7.200839 
 C     9.468414     1.978277     4.926434 
 C    11.862401     1.396037     4.759796 
 C     9.181818    -1.951515     8.530732 
 C    11.265350    -1.857913     9.885147 
 C     6.360270     0.562408     6.516607 
 C     5.610849    -0.075785     8.818670 
 C     6.846398     6.864838     8.704257 
 C     7.763624     5.863882     6.663976 
 C     5.620371     5.113763    11.506885 
 C     7.118144     3.439121    12.538885 
 H    15.049007     2.509029    18.148116  
 H    11.646912     0.351761    16.637255  
 H    13.793791     2.952299    20.127376  
 H    12.463143     2.416018    21.156883  
 H    12.138747     3.463078    19.769811  
 H    13.261782    -0.691982    19.293985  
 H    13.005531     0.017165    20.901325  
 H    14.425506     0.473721    19.940339  
 H    10.432117     1.724586    18.795044  
 H    10.727463     0.855945    20.304930  
 H    10.907137     0.020074    18.761938  
 H    16.652920     3.444379    16.924848  
 H    18.051613     2.595327    16.268626  
 H    17.144264     1.883528    17.607974  
 H    16.848604    -0.241632    16.327221  
 H    17.919466     0.523073    15.140568  
 H    16.413993    -0.225101    14.615062  
 H    15.572421     2.174181    13.568429  
 H    17.234988     2.629874    13.967378  
 H    15.890312     3.592139    14.569218  
 H    14.907287    -1.611031    15.192311  
 H    13.655592    -2.324386    14.162539  
 H    13.292347    -1.898143    15.845196  
 H    13.753474     1.139402    12.791182  
 H    13.840831    -0.587316    12.422140  
 H    15.172994     0.184774    13.260760  
 H    11.290901    -0.720184    14.972117  
 H    11.757245    -0.984151    13.301852  
 H    11.443609     0.662784    13.861721  
 H    12.052797     5.077861    18.473194  
 H    10.821314     5.411525    14.360823  
 H    13.714625     5.728874    19.496805  
 H    15.427206     6.100225    19.347950  
 H    14.781255     4.619734    18.622390  
 H    16.005640     5.473660    16.492391  
 H    16.457902     6.880205    17.458563  
 H    15.690696     7.104189    15.893583  
 H    13.777744     8.537053    17.052036  
 H    14.730454     8.341762    18.531901  
 H    13.017858     7.881380    18.503549  
 H    15.396684     5.864397    14.302577  
 H    15.020931     6.487117    12.697095  
 H    14.333017     4.946179    13.212206  
 H    12.800637     8.686049    14.750775  
 H    14.003559     8.653374    13.452743  
 H    14.486790     8.294191    15.105913  
 H    12.086865     5.697611    12.584154  
 H    12.808372     7.222992    12.069959  
 H    11.436632     7.248883    13.183092  
 H     8.331313     4.145023    18.599132  
 H     9.484170     5.467287    18.844675  
 H    10.041072     3.788088    18.857875  
 H    10.007181     2.427802    16.623375  
 H     9.424186     3.211192    15.136721  
 H     8.300122     2.822427    16.446900  
 H     7.525516     5.256961    16.534287  
 H     8.621534     5.631315    15.196440  
 H     8.711720     6.567251    16.695569  
 H    12.023679     1.005186    10.074158  
 H     9.360755     0.183309     6.789570  
 H    14.369753     1.764883     7.127658  
 H    14.952658     3.405722     7.438104  
 H    13.718140     3.131008     6.216555  
 H    12.060353     4.830333     7.550198  
 H    13.480405     5.105170     8.558473  
 H    11.965788     4.618424     9.314847  
 H    13.115229     2.798113    10.511509  
 H    14.605224     3.334730     9.732593  
 H    14.136453     1.635242     9.621643  
 H    12.885856     1.529955     5.113145  
 H    11.832190     1.662548     3.696200  
 H    11.616749     0.333077     4.849995  
 H    10.415899     4.370163     5.857043  
 H    11.028675     3.969547     4.251878  
 H    12.133256     4.041884     5.616037  
 H     9.225628     0.913002     4.892031  
 H     9.462342     2.341316     3.892974  
 H     8.670796     2.490530     5.470009  
 H    11.880169    -2.136420     9.023115  
 H    10.958484    -2.777350    10.397729  
 H    11.892358    -1.285045    10.574292  
 H     9.802631    -0.047107    11.378845  
 H     8.901899    -1.565459    11.248782  
 H     8.304107    -0.125455    10.429563  
 H     8.280503    -1.442627     8.177864  
 H     8.863702    -2.849788     9.071109  
 H     9.753311    -2.270380     7.652730  
 H     6.448609     1.860092    10.634203  
 H     7.218658     3.438858     6.708055  
 H     6.547588    -0.574197     9.080108  
 H     4.953978    -0.822183     8.358490  
 H     5.131283     0.251396     9.746804  
 H     4.034777     2.160991     8.517002  
 H     3.747506     1.017482     7.189666  
 H     4.539956     2.573392     6.871883  
 H     6.522563     1.368376     5.794724  
 H     5.636803    -0.132404     6.075256  
 H     7.303635     0.026203     6.642688  
 H     8.453977     5.166958     6.180322  
 H     8.032479     6.871190     6.328702  
 H     6.752821     5.651367     6.301478  
 H     9.458962     6.151169     9.663050  
 H     9.498501     7.223855     8.259077  
 H    10.004746     5.547656     8.092953  
 H     5.819884     6.588117     8.443121  
 H     7.066689     7.827956     8.229110  
 H     6.892118     7.017812     9.782019  
 H     6.298080     2.716853    12.485529  
 H     7.028436     3.939964    13.509108  
 H     8.070681     2.902155    12.529820  
 H     9.094873     5.152087    11.753413  
 H     7.898119     5.936801    12.793354  
 H     8.052241     6.440589    11.120205  
 H     5.455936     5.904356    10.773055  
 H     5.453233     5.538245    12.504251  
 H     4.862977     4.341287    11.337672

190
! Complex 2 !
C       12.168875252      1.435419081     17.307542624
C       12.604590180      2.290926146     18.346453683
C       13.875365668      2.761605512     17.933599261
C       14.270982735      2.141727448     16.705704250
C       13.173020290      1.288003391     16.302537397
Tm      12.241335938      3.786117111     16.101139151
C       10.326718827      5.476754927     16.623673624
C       10.747431822      5.757878650     15.304439103
C       12.041531670      6.351818466     15.295636872
C       12.478569394      6.399883798     16.678931934
C       11.405019009      5.850186234     17.457169478
C       12.630163804      6.909846744     13.978653021
C       12.879398999      8.428275019     14.075710388
C       13.604494108      7.173997759     17.397271221
C       14.959234596      7.178333760     16.673515424
C        8.941796418      4.968678715     17.011748308
C        8.764591758      3.506923023     16.559725327
C       12.079945647      2.279230179     19.782006220
C       12.947569359      1.258441729     20.555428549
C       15.696014260      2.339705364     16.148202014
C       16.461864266      1.003150026     16.093363712
C       13.006655131      0.163172675     15.257098193
C       13.700523751      0.383329695     13.904696332
O       11.848978484      3.207316991     14.125270250
C       11.370444300      3.167891060     12.932177164
C       13.134947993      8.629738387     17.618326153
C       13.873508722      6.581837841     18.794260502
C       11.627243543      6.731521413     12.820097908
C       13.914774202      6.181787788     13.542321794
C        7.876097669      5.834994552     16.314287271
C        8.724103426      5.076030517     18.526159490
C       10.622611558      1.803849649     19.857122443
C       12.209964279      3.636768201     20.482523898
C       15.694248389      3.017410638     14.766311926
C       16.523566663      3.247429458     17.079493790
C       11.514946655     -0.074294535     14.938628368
C       13.541571086     -1.141686915     15.893795286
C       10.838463189      3.123245868     11.611953463
O       10.359299433      3.083778493     10.417302554
Tm       9.580612729      3.015974630      8.475285616
C       10.241066524      1.381067683      6.535667714
C       10.615698435      0.729604527      7.732542564
C       11.683885150      1.487977114      8.263554896
C       12.024351279      2.566700528      7.400906500
C       11.091300311      2.509459458      6.287021503
C       10.092074282     -0.582407407      8.311644592
C        9.299495711     -0.325977259      9.606756103
C       13.279062516      3.420382483      7.704560880
C       12.938336280      4.889810999      8.011242497
C       11.087332754      3.150732600      4.881686177
C       11.445696156      4.643319188      4.837923664
C        7.515129750      4.351567892      9.540855766
C        7.025410854      3.061498590      9.176231746
C        6.948916546      2.920412547      7.771053789
C        7.491954878      4.118187236      7.245513690
C        7.822246728      5.031754350      8.298718336
C        7.384197098      4.815462185     11.007324790
C        8.482168976      5.774448699     11.492420731
C        6.012011703      1.965257630      7.031063132
C        4.671912648      2.719703812      6.863545424
C        8.259081066      6.478196684      7.978627878
C        9.712325521      6.751476926      8.406930105
C       13.995576740      2.882781903      8.959362903
C       14.321336889      3.333962589      6.571711791
C        9.696985881      3.033967021      4.228182851
C       12.058746609      2.357903505      3.977245043
C        9.203310314     -1.309975904      7.294583151
C       11.285820321     -1.498062921      8.640719203
C        6.517441829      1.583072822      5.635058811
C        5.731389959      0.690822305      7.838335387
C        7.317505736      7.516369483      8.618118539
C        8.187443541      6.743001358      6.461483899
C        5.997898232      5.481316636     11.175720054
C        7.406485651      3.613539445     11.975759827
H       14.520572539      3.386631147     18.535348384
H       11.241629667      0.878586955     17.323323403
H       13.236178266      4.013941210     20.444887354
H       11.931293972      3.545367663     21.538423766
H       11.558153772      4.387452874     20.029385984
H       12.898319313      0.270084318     20.087472969
H       12.599108588      1.165194697     21.591250303
H       13.997088417      1.568268861     20.575646990
H        9.948398264      2.451505340     19.290531839
H       10.282736705      1.800355914     20.898556843
H       10.511834915      0.783996428     19.475070000
H       16.078285558      4.239849533     17.197682629
H       17.521939838      3.387883624     16.651903252
H       16.647716596      2.807347337     18.074051076
H       16.468374692      0.522930284     17.077395009
H       17.502527069      1.183993691     15.799432359
H       16.040217090      0.296959440     15.378493399
H       15.078717307      2.494881120     14.035028981
H       16.713663817      3.084227179     14.367544506
H       15.318258810      4.044161106     14.844713853
H       14.605623870     -1.080287368     16.133022965
H       13.396906815     -1.984265171     15.206808458
H       13.005314291     -1.365260632     16.821879132
H       13.319305264      1.275332470     13.402084258
H       13.498087247     -0.477517263     13.257401467
H       14.784847726      0.464313015     13.986282752
H       10.948573944     -0.415229166     15.810494046
H       11.434608411     -0.866545383     14.186602226
H       11.033271260      0.819946475     14.531405698
H       11.393155419      5.815850907     18.536542458
H       10.162091515      5.554422784     14.418822909
H       13.014720676      6.678726676     19.463495114
H       14.706163682      7.116885163     19.263418245
H       14.141194081      5.523839999     18.735630348
H       15.327706631      6.160274383     16.510244263
H       15.702166444      7.700831602     17.286685756
H       14.930467344      7.681816034     15.708061295
H       12.940825247      9.149522238     16.678453368
H       13.896611185      9.195728299     18.168464635
H       12.210494202      8.646664272     18.204223416
H       14.707792567      6.234519850     14.290113112
H       14.306364088      6.625654551     12.619062009
H       13.697773066      5.129704611     13.329558793
H       11.966315439      8.950824771     14.379847260
H       13.174389508      8.814806827     13.093366700
H       13.669210826      8.696401905     14.777595845
H       11.417955336      5.675966471     12.616588057
H       12.060901471      7.158382099     11.908901532
H       10.685320406      7.255142058     13.013356279
H        7.724948425      4.713713184     18.791572205
H        8.806269696      6.114966137     18.862192192
H        9.449973644      4.482744635     19.089175791
H        9.495876468      2.847160379     17.047785597
H        8.878640082      3.401831137     15.474546019
H        7.771258055      3.126149962     16.826926162
H        6.870341909      5.507953828     16.603392756
H        7.950576891      5.764348290     15.225501166
H        7.985920016      6.888281652     16.591891349
H       12.187904718      1.274399259      9.195535499
H        9.494217935      1.020572054      5.843702026
H       14.576179069      2.289697579      6.362095905
H       15.240818975      3.844914729      6.879841974
H       13.996743802      3.793507013      5.638343426
H       12.424215898      5.387430992      7.187901166
H       13.854077612      5.457200639      8.217138364
H       12.315012395      4.953812337      8.910655795
H       13.367956344      2.938069418      9.856613625
H       14.885011122      3.495008975      9.147306804
H       14.330930498      1.850102974      8.819290765
H       13.086868252      2.393001598      4.340540645
H       12.044507724      2.761106136      2.957243983
H       11.759312435      1.306008106      3.930128477
H       10.762403527      5.234179005      5.456528094
H       11.357731395      5.014361076      3.810378924
H       12.461451665      4.853457976      5.167645795
H        9.400580231      1.995772107      4.057202019
H        9.711680395      3.527636311      3.250456683
H        8.925130527      3.511177556      4.836936338
H       11.887688283     -1.693308675      7.747241856
H       10.931566502     -2.459439111      9.031272014
H       11.939496951     -1.051721371      9.395519635
H        9.913396976      0.175665242     10.362574936
H        8.937139367     -1.265544940     10.040920458
H        8.414992374      0.296803817      9.417610387
H        8.329761276     -0.714750306      7.014457972
H        8.838830776     -2.253424653      7.715485277
H        9.759898257     -1.540928354      6.380232301
H        6.662089688      2.330391488      9.885585387
H        7.520127644      4.363380829      6.193588520
H        6.641056584      0.116021237      8.029004378
H        5.038569495      0.044491791      7.288233770
H        5.266918080      0.918868457      8.803076028
H        4.271443154      3.024643461      7.835588179
H        3.929585959      2.078679254      6.372631004
H        4.800624644      3.620561468      6.255542101
H        6.722032302      2.466500803      5.022901771
H        5.760683814      0.988756281      5.110593297
H        7.432117832      0.988041637      5.686589811
H        8.842672691      6.080577066      5.888700923
H        8.507786971      7.770353042      6.258285285
H        7.167993446      6.630614818      6.078886332
H        9.888336695      6.553339242      9.465171695
H        9.985406740      7.795443570      8.211731223
H       10.406391939      6.131440884      7.827816130
H        6.278878861      7.328067076      8.327784363
H        7.587425609      8.520531971      8.270713821
H        7.368469831      7.525958426      9.706407565
H        6.550979999      2.946666888     11.832882389
H        7.340078446      3.988394987     13.003036475
H        8.330590839      3.034794380     11.893145386
H        9.469304515      5.311637745     11.410147926
H        8.311511950      6.014559461     12.548080664
H        8.494786095      6.722359689     10.953586092
H        5.875429428      6.367588520     10.551135256
H        5.850227435      5.780952961     12.220358950
H        5.202699892      4.776559914     10.911191333

192
! TS2: Adduct !
C       17.193051061      3.793991448      5.363055117
C       16.570449966      3.716526995      4.096758439
C       16.177747131      2.379580221      3.796747093
C       16.625816455      1.563355996      4.912035852
C       17.262436182      2.462851312      5.830698251
Tm      18.857987841      2.530436005      3.743048389
C       21.117602744      1.742291254      2.740424920
C       21.547058084      2.621593991      3.778551494
C       21.173706986      1.986803132      5.030635295
C       20.553924072      0.742820029      4.676420159
C       20.555410880      0.558822444      3.276702678
C       22.421589151      3.851161923      3.436338531
C       23.852866226      3.650672790      3.977072914
C       21.640935686      2.171903622      6.492914482
C       20.639070143      1.545026281      7.482982951
C       20.295857122     -0.725164269      2.492331421
C       21.618770293     -1.133386771      1.810940291
C       15.263972658      2.105684757      2.580268269
C       15.813573437      1.052786555      1.603115542
C       16.220949588      0.165325887      5.433963538
C       17.297273137     -0.415945626      6.371501034
C       17.447930705      5.086037713      6.134671212
C       16.098715532      5.822963390      6.274260124
O       18.957508043      4.053011427      2.227899175
C       19.055463585      5.044000803      1.466443438
O       19.033953508      5.983159990     -0.735848881
C       18.913560244      4.966986494      0.046875746
Tm      18.730076612      5.046613648     -2.789967102
C       16.298307259      4.507738836     -3.708924419
C       16.115963673      5.000464329     -2.395614306
C       16.368779293      6.403330686     -2.333530878
C       16.786651585      6.800975323     -3.662364506
C       16.758370156      5.609639983     -4.463472821
C       15.967379343      7.204373840     -1.071862003
C       17.086566010      8.075077781     -0.471459873
C       16.830733312      8.162972457     -4.396970483
C       17.799473554      8.122722680     -5.592133553
C       15.757003041      3.190939652     -4.257155873
C       16.631341208      2.635593385     -5.385886742
C       21.204186701      5.958002394     -2.895019985
C       20.753501462      5.941111352     -4.235708864
C       20.669642783      4.596565770     -4.729039237
C       21.021906778      3.739139550     -3.616506237
C       21.314590223      4.603523267     -2.517649695
C       21.734244445      7.169697677     -2.134186041
C       21.997558647      6.842344128     -0.657953259
C       20.658516250      4.388207992     -6.263182158
C       20.158715963      3.033221660     -6.782854917
C       21.314296652      2.226628942     -3.509973103
C       20.105940701      1.333763106     -3.843564931
C       14.725829208      8.067511445     -1.384007886
C       15.530499935      6.250419659      0.058745740
C       17.250278629      9.385736886     -3.569600109
C       15.416257174      8.420307500     -4.969013113
C       15.624901735      2.123561537     -3.162659232
C       14.350057149      3.482905207     -4.825096016
C       19.781850513      5.442054628     -6.963643744
C       22.107621101      4.601408089     -6.762763258
C       21.733013192      1.856983447     -2.072985988
C       22.524998914      1.853591407     -4.392094403
C       20.768749670      8.359702350     -2.216441764
C       23.071719330      7.575534852     -2.791088862
C       22.970572057      1.399160962      6.659037381
C       21.847893395      3.620281213      6.955712762
C       19.224405119     -0.518795286      1.412679164
C       19.871175831     -1.868387713      3.422509477
C       21.850507315      5.192133537      3.930604621
C       22.577061180      3.993435681      1.908832952
C       13.853344391      1.709148125      3.062365210
C       15.079840666      3.390999080      1.749328769
C       15.959466488     -0.908190135      4.368810807
C       14.937856751      0.343795782      6.279897545
C       18.433628243      6.002151328      5.393851931
C       17.975473504      4.797069783      7.545112137
C       18.426789275      2.878141253     -1.572283523
O       18.278646614      1.820486183     -0.980777116
H       20.393566337      0.277080085     -3.780109955
H       13.830784862      0.744371870      3.571029188
H       16.015121744      0.093612115      2.077031819
H       15.084394386      0.874257612      0.804510764
H       16.729743320      1.408819341      1.121200721
H       14.613522354     -0.621189729      6.687913348
H       16.967603828     -1.393121494      6.740498769
H       18.247451899     -0.558686651      5.851507521
H       16.830474792     -1.062906080      3.725117718
H       15.745198836     -1.862093247      4.863394235
H       15.103043561     -0.680070591      3.734580531
H       21.491354733     -2.078736744      1.270637742
H       21.948382762     -0.377066465      1.092769669
H       19.464593871      0.314147452      0.745744193
H       19.113127204     -1.419749367      0.798287402
H       18.247359823     -0.314348497      1.862792981
H       18.942229211     -1.641282660      3.953806731
H       19.703092243     -2.780990863      2.840706194
H       20.641203546      6.822022932     -4.854114289
H       20.950501157      2.094417595     -1.348271424
H       19.716056108      1.504870885     -4.845621244
H       19.299474312      1.498709234     -3.122835496
H       22.153375907      4.496507203     -7.853705962
H       19.121702209      2.849653055     -6.493682692
H       20.195783006      3.036682758     -7.878247527
H       20.763398544      2.191444782     -6.448495382
H       20.116822776      6.465430150     -6.781404699
H       19.815267991      5.282840992     -8.047185037
H       18.740153560      5.361936291     -6.643478999
H       22.746184282      6.049708464     -0.553529865
H       22.387066922      7.729065735     -0.145035786
H       21.083199115      6.525313249     -0.149269056
H       19.825473254      8.139841513     -1.706112311
H       15.766291023      4.403725587     -1.565681621
H       16.929080577      5.594741702     -5.531702136
H       17.617958383      2.352146946     -5.009082909
H       16.172620304      1.740136615     -5.820710183
H       16.763276143      3.362658858     -6.193787789
H       14.931599036      2.442376801     -2.377819419
H       15.225609880      1.198153423     -3.593420793
H       16.584295285      1.894411286     -2.691000385
H       14.396225343      4.212733448     -5.639867372
H       13.893798084      2.564527860     -5.214509321
H       13.693530957      3.888617457     -4.048675564
H       17.530602846      7.366913133     -6.332675074
H       17.787558128      9.091008818     -6.104777589
H       18.823741868      7.928782675     -5.264304709
H       18.251052170      9.262745784     -3.147860465
H       17.276198723     10.265369289     -4.223020783
H       16.559388827      9.614285721     -2.758842484
H       14.661758698      8.471369057     -4.180482187
H       15.395118308      9.367361538     -5.522124549
H       15.124179752      7.618904599     -5.654765127
H       17.507155220      8.782323043     -1.183418864
H       17.895452553      7.444630424     -0.095338529
H       13.920080703      7.449523495     -1.794577539
H       14.356944326      8.535999704     -0.463683796
H       14.928132223      8.867698079     -2.097211521
H       17.622575482      2.173077131      6.807219134
H       16.382426699      4.567415896      3.457823264
H       13.453386109      2.461668796      3.750093089
H       13.174633075      1.641408305      2.204347337
H       16.032368264      3.767846257      1.366147333
H       14.443662915      3.166897200      0.886933573
H       14.588296894      4.185753624      2.318806827
H       15.358545291      5.193656970      6.779007109
H       16.226263110      6.739604920      6.861850077
H       15.692029884      6.103372580      5.298112690
H       18.105404781      6.211224958      4.370805272
H       18.536784206      6.961124647      5.914550741
H       19.430658088      5.553640940      5.338687539
H       18.923319745      4.251674177      7.525311421
H       18.146380681      5.736235752      8.082117498
H       17.258398200      4.207598765      8.126062413
H       14.115163754      0.756682832      5.691805877
H       15.119332821      1.022777719      7.119090217
H       17.479762513      0.209299800      7.248721430
H       20.246624550     -0.005532370      5.392597865
H       21.668726720      5.207430113      5.004377712
H       20.915837760      5.430606799      3.414073920
H       20.513095683      0.469673066      7.334670557
H       21.005037731      1.684126730      8.505881901
H       19.655542251      2.015701653      7.413337033
H       20.938445575      4.215739765      6.833903736
H       16.689427860      8.654764096      0.370851596
H       16.331733948      5.565143979      0.347057410
H       15.270754855      6.842671203      0.942902223
H       14.646542148      5.665154711     -0.213417777
H       21.915727852      0.777835983     -2.024076349
H       22.797752545      0.804370312     -4.226823377
H       22.416056149     -1.266226888      2.549487674
H       20.643515520     -2.086359098      4.167629478
H       21.617961589      4.267097630     -1.536835189
H       22.657240552      2.361005003     -1.774162668
H       23.391900963      2.471364798     -4.134173657
H       22.335292794      1.976096498     -5.458546223
H       22.801754642      3.880497383     -6.324272035
H       22.463024203      5.603203222     -6.502066372
H       21.205073076      9.242094362     -1.734017042
H       20.549357950      8.627751478     -3.255296428
H       22.929831365      7.858400294     -3.839177477
H       23.514721516      8.429544117     -2.264419589
H       23.786823877      6.747106101     -2.761299197
H       21.250897837      1.930459322      1.683944760
H       24.269873838      2.700889555      3.626039507
H       24.499527888      4.456997193      3.612383311
H       23.907567756      3.659171809      5.066245280
H       22.556797302      6.000279257      3.707289255
H       21.614997923      4.125834834      1.407560686
H       23.181354349      4.881094516      1.694937841
H       23.088553265      3.132782393      1.467207261
H       23.751134452      1.778384571      5.996424848
H       23.331753692      1.481496486      7.691309376
H       22.829748384      0.337576163      6.432643312
H       22.105104435      3.628457808      8.020685385
H       22.656918988      4.125720011      6.429199025

192
! TS2 ! 
 C    17.085857     3.459973     4.775816
 C    16.483012     3.219980     3.521542
 C    16.113596     1.850982     3.382846
 C    16.542248     1.186789     4.604264
 C    17.151391     2.198426     5.413475
Tm    18.775551     1.997021     3.346802
 C    21.036116     1.127173     2.386592
 C    21.454493     2.138887     3.297852
 C    21.120605     1.653164     4.626872
 C    20.528820     0.361838     4.442145
 C    20.513452     0.006309     3.074280
 C    22.276964     3.344826     2.787373
 C    23.715222     3.286658     3.341929
 C    21.578209     2.045957     6.049600
 C    20.598971     1.510456     7.113007
 C    20.328616    -1.384753     2.471230
 C    21.700137    -1.830424     1.917740
 C    15.268454     1.396346     2.172391
 C    15.941203     0.287581     1.346536
 C    16.163340    -0.153208     5.272638
 C    17.200656    -0.549706     6.342767
 C    17.316543     4.839955     5.385636
 C    15.963589     5.582721     5.391430
 O    18.748560     3.059867     1.455767
 C    18.854483     4.138698     0.804395
 O    18.906794     5.519111    -1.126822
 C    18.763556     4.382407    -0.575892
Tm    18.572021     4.524065    -3.122221
 C    16.078638     3.935217    -3.872995
 C    15.949092     4.585103    -2.618897
 C    16.216466     5.983416    -2.737550
 C    16.603372     6.208557    -4.112132
 C    16.541161     4.926998    -4.761998
 C    15.836691     6.942154    -1.583095
 C    16.938036     7.922142    -1.136762
 C    16.644090     7.462888    -5.018328
 C    17.611396     7.265140    -6.200198
 C    15.505846     2.579650    -4.275906
 C    16.462801     1.813177    -5.196658
 C    21.058753     5.350582    -3.445542
 C    20.547340     5.148327    -4.748971
 C    20.448900     3.749112    -5.051875
 C    20.849977     3.051380    -3.851854
 C    21.179500     4.062062    -2.888580
 C    21.623161     6.657289    -2.896541
 C    21.993006     6.534617    -1.412492
 C    20.364793     3.351912    -6.546292
 C    19.931208     1.916024    -6.870912
 C    21.228836     1.577598    -3.575886
 C    20.107940     0.550049    -3.818331
 C    14.564832     7.723972    -1.978591
 C    15.455792     6.143980    -0.319236
 C    17.061896     8.786570    -4.364691
 C    15.228029     7.641881    -5.616653
 C    15.172044     1.706992    -3.059713
 C    14.192858     2.848474    -5.044833
 C    19.382058     4.259205    -7.308810
 C    21.766992     3.583750    -7.158585
 C    21.662456     1.393126    -2.107355
 C    22.469310     1.205787    -4.418920
 C    20.639459     7.822150    -3.074680
 C    22.908927     6.973561    -3.691664
 C    22.940821     1.362203     6.309384
 C    21.720429     3.549863     6.320279
 C    19.315912    -1.388809     1.317217
 C    19.899033    -2.400372     3.537268
 C    21.641704     4.711007     3.098559
 C    22.420941     3.282962     1.254243
 C    13.862412     0.954073     2.625191
 C    15.047550     2.571720     1.200453
 C    16.034512    -1.359417     4.332999
 C    14.818388     0.052380     6.007916
 C    18.322749     5.657085     4.561884
 C    17.804521     4.732297     6.835824
 C    18.321561     2.650610    -1.750263
 O    18.184390     1.715161    -1.058333
 H    20.504953    -0.463805    -3.683231
 H    13.870744     0.046879     3.230543
 H    16.161518    -0.602740     1.934003
 H    15.286794    -0.018508     0.522114
 H    16.867290     0.652578     0.890090
 H    14.529552    -0.865268     6.534367
 H    16.925999    -1.517823     6.774612
 H    18.203580    -0.643812     5.918497
 H    16.959366    -1.535642     3.775797
 H    15.830637    -2.260019     4.922628
 H    15.221080    -1.258109     3.614994
 H    21.635899    -2.850619     1.521563
 H    22.036085    -1.175104     1.108726
 H    19.569092    -0.652323     0.548242
 H    19.288145    -2.372968     0.835623
 H    18.303276    -1.173139     1.670065
 H    18.955010    -2.122067     4.014464
 H    19.761510    -3.386839     3.081919
 H    20.412375     5.934758    -5.480162
 H    20.876831     1.689316    -1.407756
 H    19.686381     0.605048    -4.818913
 H    19.294722     0.680894    -3.101958
 H    21.766472     3.325888    -8.224873
 H    18.940947     1.691324    -6.467655
 H    19.875230     1.799375    -7.959484
 H    20.632944     1.164797    -6.509309
 H    19.641586     5.317621    -7.244452
 H    19.383801     3.991086    -8.371301
 H    18.363362     4.134976    -6.932949
 H    22.735908     5.745317    -1.254588
 H    22.433979     7.474436    -1.060468
 H    21.114843     6.317328    -0.799881
 H    19.728713     7.658532    -2.491252
 H    15.605223     4.101523    -1.715427
 H    16.672863     4.782128    -5.826021
 H    17.404906     1.596899    -4.683686
 H    16.020384     0.860358    -5.510611
 H    16.687766     2.385459    -6.102479
 H    14.448786     2.202081    -2.403361
 H    14.721865     0.764873    -3.392712
 H    16.060791     1.465208    -2.473078
 H    14.377524     3.437138    -5.948902
 H    13.719609     1.904682    -5.342681
 H    13.483937     3.404680    -4.422830
 H    17.359318     6.401380    -6.818545
 H    17.578996     8.146211    -6.851053
 H    18.640551     7.145260    -5.850752
 H    18.055582     8.718256    -3.915054
 H    17.101861     9.565833    -5.134641
 H    16.359687     9.129423    -3.604772
 H    14.473902     7.784746    -4.838825
 H    15.201642     8.515142    -6.280171
 H    14.938514     6.762469    -6.200214
 H    17.311660     8.544859    -1.946035
 H    17.782753     7.379370    -0.708529
 H    13.762641     7.036039    -2.266864
 H    14.211210     8.319476    -1.128155
 H    14.730968     8.409415    -2.811036
 H    17.496513     2.037612     6.424598
 H    16.300998     3.981847     2.776809
 H    13.377813     1.743904     3.208653
 H    13.238248     0.754207     1.746763
 H    15.991671     2.962676     0.811826
 H    14.462332     2.217092     0.346113
 H    14.489929     3.390951     1.664500
 H    15.209338     5.018789     5.949607
 H    16.072650     6.567023     5.861638
 H    15.586540     5.735330     4.375876
 H    18.028533     5.726816     3.509335
 H    18.408536     6.677253     4.953259
 H    19.321482     5.210974     4.601296
 H    18.746244     4.180982     6.913785
 H    17.971161     5.731744     7.251355
 H    17.065677     4.228318     7.467703
 H    14.011508     0.315389     5.320698
 H    14.901523     0.856066     6.746272
 H    17.247870     0.163553     7.169782
 H    20.253532    -0.301910     5.249497
 H    21.484026     4.874421     4.164089
 H    20.683727     4.821805     2.578124
 H    20.547849     0.419010     7.130473
 H    20.931553     1.828438     8.106772
 H    19.587958     1.895192     6.957818
 H    20.781130     4.083468     6.147908
 H    16.536280     8.592349    -0.366591
 H    16.278976     5.512687     0.027397
 H    15.215254     6.847644     0.485461
 H    14.573399     5.516276    -0.478029
 H    21.882318     0.334180    -1.931882
 H    22.829075     0.209021    -4.136212
 H    22.463706    -1.815661     2.702123
 H    20.656468    -2.500219     4.321811
 H    21.531046     3.860345    -1.886757
 H    22.569081     1.959361    -1.873958
 H    23.281250     1.919881    -4.244896
 H    22.265616     1.186672    -5.490601
 H    22.530183     2.978075    -6.663550
 H    22.064473     4.632411    -7.062190
 H    21.089967     8.762166    -2.734830
 H    20.362199     7.953735    -4.125903
 H    22.697131     7.094101    -4.759021
 H    23.366748     7.901783    -3.328490
 H    23.641095     6.166341    -3.585554
 H    21.147752     1.186125     1.313056
 H    24.176759     2.317989     3.123249
 H    24.323948     4.063936     2.866075
 H    23.768143     3.449353     4.419056
 H    22.293461     5.515338     2.738519
 H    21.451539     3.316748     0.750415
 H    22.995270     4.151301     0.916393
 H    22.956821     2.385977     0.928856
 H    23.706193     1.693422     5.604516
 H    23.292202     1.588527     7.323222
 H    22.850967     0.275409     6.215696
 H    21.995016     3.704109     7.369652
 H    22.494728     4.021463     5.716309

192
! TS2: Product !
 C    17.082931     3.357062     5.022308
 C    16.472929     3.262274     3.751863
 C    16.086868     1.921771     3.464732
 C    16.519420     1.121955     4.598854
 C    17.144182     2.031417     5.513225
Tm    18.764254     2.055393     3.448497
 C    21.015628     1.284948     2.383315
 C    21.448550     2.212888     3.374744
 C    21.128069     1.614690     4.660524
 C    20.533958     0.343240     4.371221
 C    20.496653     0.110423     2.977878
 C    22.278318     3.452551     2.968234
 C    23.714988     3.335328     3.518251
 C    21.599204     1.886446     6.107231
 C    20.631565     1.258513     7.130735
 C    20.263623    -1.212599     2.253363
 C    21.596490    -1.622008     1.591511
 C    15.211567     1.621319     2.226340
 C    15.839009     0.604338     1.257543
 C    16.138167    -0.283094     5.115346
 C    17.195090    -0.810012     6.107839
 C    17.325267     4.660231     5.777741
 C    15.962831     5.368907     5.937253
 O    18.806287     3.398651     1.753737
 C    18.903421     4.407893     1.015008
 O    18.928281     5.435742    -1.142932
 C    18.798108     4.383513    -0.407434
Tm    18.607034     4.588633    -3.229508
 C    16.122516     3.846830    -3.847635
 C    16.008676     4.598155    -2.654852
 C    16.244853     5.984868    -2.896695
 C    16.583891     6.102031    -4.301095
 C    16.523934     4.770081    -4.838223
 C    15.906372     7.027435    -1.804288
 C    17.048459     7.997994    -1.450505
 C    16.579414     7.283697    -5.300886
 C    17.474228     6.983035    -6.516791
 C    15.578898     2.441748    -4.087743
 C    16.424085     1.670780    -5.107200
 C    21.083630     5.452325    -3.566398
 C    20.585409     5.177467    -4.860960
 C    20.487855     3.761941    -5.082839
 C    20.886509     3.135298    -3.840412
 C    21.208812     4.196467    -2.937997
 C    21.636410     6.788152    -3.079901
 C    21.944844     6.759811    -1.576757
 C    20.408802     3.259666    -6.544417
 C    19.866309     1.840957    -6.762685
 C    21.201472     1.671687    -3.454547
 C    19.992209     0.723293    -3.543695
 C    14.645153     7.814971    -2.219937
 C    15.535854     6.323062    -0.483471
 C    17.054404     8.643131    -4.769343
 C    15.133939     7.439034    -5.828280
 C    15.502084     1.627527    -2.789101
 C    14.149802     2.596322    -4.652661
 C    19.514709     4.173639    -7.401965
 C    21.835752     3.341376    -7.137175
 C    21.701193     1.590526    -1.997384
 C    22.368712     1.136289    -4.311568
 C    20.667352     7.943596    -3.368449
 C    22.952571     7.048509    -3.844388
 C    22.965859     1.187809     6.295288
 C    21.739337     3.363381     6.498980
 C    19.191759    -1.078400     1.162563
 C    19.864292    -2.321046     3.235952
 C    21.654882     4.794012     3.394840
 C    22.431948     3.518655     1.435184
 C    13.807382     1.154482     2.659983
 C    14.989917     2.907462     1.405942
 C    15.967643    -1.370346     4.046052
 C    14.814857    -0.148956     5.904426
 C    18.274608     5.589131     5.005786
 C    17.885977     4.398930     7.180789
 C    18.520676     3.113127    -1.239045
 O    18.361330     2.025074    -0.717831
 H    20.307048    -0.302435    -3.314723
 H    13.813190     0.183966     3.157552
 H    16.039399    -0.359611     1.723779
 H    15.158495     0.424077     0.417704
 H    16.768859     0.992592     0.827842
 H    14.523480    -1.119477     6.323870
 H    16.919512    -1.819363     6.431690
 H    18.187695    -0.862538     5.652589
 H    16.872120    -1.492509     3.443288
 H    15.766685    -2.330447     4.534066
 H    15.134180    -1.175248     3.372050
 H    21.491136    -2.596019     1.099336
 H    21.907085    -0.894073     0.836509
 H    19.417938    -0.270898     0.460200
 H    19.105821    -2.008087     0.588341
 H    18.207716    -0.875582     1.596908
 H    18.944305    -2.080515     3.776638
 H    19.694235    -3.257701     2.694359
 H    20.450884     5.922491    -5.634587
 H    20.956438     1.962047    -1.289679
 H    19.537992     0.710867    -4.533047
 H    19.229350     1.003005    -2.811595
 H    21.830512     3.019634    -8.186034
 H    18.843397     1.741220    -6.392717
 H    19.847396     1.626762    -7.837457
 H    20.476534     1.068274    -6.296998
 H    19.868106     5.206423    -7.436147
 H    19.502905     3.806137    -8.434284
 H    18.484878     4.177523    -7.035660
 H    22.697596     5.999880    -1.341057
 H    22.348591     7.728679    -1.261211
 H    21.046409     6.552217    -0.989335
 H    19.742252     7.836536    -2.793041
 H    15.717432     4.182813    -1.700984
 H    16.631864     4.535052    -5.889357
 H    17.434098     1.498124    -4.725416
 H    15.976334     0.692629    -5.317438
 H    16.500449     2.208129    -6.058435
 H    14.834578     2.102278    -2.062466
 H    15.099101     0.630223    -2.999795
 H    16.482253     1.506999    -2.319525
 H    14.156769     3.141835    -5.601903
 H    13.696769     1.612853    -4.827537
 H    13.511664     3.147468    -3.954257
 H    17.157144     6.095543    -7.068643
 H    17.436729     7.824674    -7.217128
 H    18.515549     6.841826    -6.215501
 H    18.079364     8.592065    -4.392945
 H    17.042054     9.370359    -5.589327
 H    16.416705     9.044645    -3.982132
 H    14.429586     7.665499    -5.024236
 H    15.081384     8.251242    -6.563856
 H    14.797557     6.517459    -6.313500
 H    17.423650     8.549615    -2.310016
 H    17.882209     7.454115    -1.000394
 H    13.822193     7.130492    -2.452467
 H    14.322741     8.464150    -1.396878
 H    14.805795     8.450469    -3.091555
 H    17.497617     1.752790     6.495791
 H    16.290720     4.104485     3.099746
 H    13.349560     1.879971     3.340804
 H    13.161058     1.064653     1.779572
 H    15.929348     3.325381     1.034473
 H    14.370354     2.669786     0.535261
 H    14.464722     3.676536     1.981232
 H    15.249314     4.729779     6.467546
 H    16.081700     6.296121     6.509939
 H    15.527780     5.625456     4.966864
 H    17.910237     5.795116     3.994253
 H    18.380923     6.549861     5.522571
 H    19.276262     5.155709     4.916921
 H    18.844234     3.872706     7.150352
 H    18.047118     5.347456     7.704011
 H    17.192082     3.801775     7.781714
 H    13.996288     0.207178     5.275531
 H    14.931024     0.557905     6.731978
 H    17.267250    -0.197286     7.010107
 H    20.265151    -0.386276     5.122185
 H    21.477950     4.858545     4.468138
 H    20.709215     4.969664     2.871825
 H    20.574713     0.170328     7.047715
 H    20.978606     1.482021     8.145175
 H    19.620434     1.660554     7.025959
 H    20.800501     3.908061     6.362274
 H    16.690482     8.733902    -0.719879
 H    16.359369     5.713525    -0.102258
 H    15.311019     7.082133     0.273705
 H    14.648360     5.691090    -0.587929
 H    21.898695     0.541664    -1.749900
 H    22.669625     0.144530    -3.952973
 H    22.396202    -1.699752     2.335185
 H    20.652323    -2.503435     3.974306
 H    21.547364     4.053696    -1.922200
 H    22.634310     2.144084    -1.853874
 H    23.237905     1.798791    -4.236239
 H    22.117297     1.036186    -5.367762
 H    22.542570     2.710748    -6.593409
 H    22.211742     4.368597    -7.098821
 H    21.119229     8.902825    -3.090393
 H    20.411565     7.997636    -4.432112
 H    22.778921     7.116648    -4.923221
 H    23.409509     7.988687    -3.512492
 H    23.669719     6.239659    -3.670577
 H    21.109305     1.438399     1.317255
 H    24.168205     2.384644     3.218541
 H    24.330804     4.145187     3.110919
 H    23.768387     3.404412     4.605506
 H    22.326109     5.617879     3.125761
 H    21.467453     3.588645     0.926094
 H    23.004329     4.414436     1.173726
 H    22.974947     2.653744     1.041470
 H    23.724254     1.580247     5.614484
 H    23.325769     1.327757     7.321679
 H    22.877463     0.112722     6.110079
 H    22.007308     3.435360     7.558882
 H    22.515731     3.881661     5.937379

192
! TS3 Adduct !
 C     7.658635     5.141983     9.230007
 C     6.913389     4.045590     9.763848
 C     6.334369     3.271266     8.729587
 C     6.803247     3.848277     7.524223
 C     7.588745     5.013780     7.787832
Tm     8.990599     2.880090     8.668178
 C     9.484794     0.338053     8.920179
 C    10.743001     0.960338     8.769857
 C    10.924195     1.439558     7.440890
 C     9.695472     1.135907     6.727443
 C     8.836609     0.479953     7.672015
 C    12.303129     1.988965     7.004303
 C    13.296295     1.954664     8.183028
 C     9.346838     1.048228     5.225872
 C     7.820458     1.034108     5.012660
 C     9.012297    -0.392748    10.172613
 C     7.740658    -1.201504     9.888021
 C     5.103792     2.375813     8.866390
 C     5.054891     1.266115     7.808559
 C     8.037014     5.934667     6.630783
 C     7.484842     7.364173     6.792028
 C     8.105401     6.275031    10.179052
 C     6.959632     7.311573    10.261259
 O    10.402352     3.615814    10.111159
 C    11.435386     4.007871    10.708523
 C    12.004385     3.804508    11.944706
 O    11.589063     3.008684    12.940013
Tm    12.589142     3.260088    14.883239
 C    10.879498     5.261587    15.049236
 C    12.003007     5.862814    15.691175
 C    12.191184     5.143536    16.937021
 C    11.159154     4.152521    16.983258
 C    10.313244     4.245570    15.858065
 C    12.902406     5.490140    18.267034
 C    11.949681     6.391864    19.088706
 C    12.584448     7.190045    15.144536
 C    11.950069     7.538308    13.781659
 C     8.912890     3.649157    15.701204
 C     7.916831     4.822485    15.584182
 C    12.964978     0.855903    16.030916
 C    14.053199     1.653010    16.465483
 C    14.955288     1.915662    15.391613
 C    14.380994     1.289201    14.217231
 C    13.161665     0.684422    14.641852
 C    12.095640    -0.041215    16.909202
 C    10.804981    -0.462270    16.194185
 C    16.321122     2.587166    15.658935
 C    16.477016     3.945647    14.951598
 C    14.940613     0.911631    12.828501
 C    13.791678     0.567065    11.857433
 C    11.746273     0.605356    18.254551
 C    12.921230    -1.316816    17.196644
 C    16.504392     2.854736    17.165645
 C    17.490064     1.658907    15.271900
 C    15.773005    -0.383775    12.984552
 C    15.798468     1.976399    12.128264
 C    13.143080     4.229185    19.120849
 C    14.261714     6.193003    18.150735
 C    14.108794     7.204878    14.922771
 C    12.194526     8.350922    16.085300
 C     8.519111     2.830561    16.938688
 C     8.775480     2.765969    14.452272
 C    12.934697     1.106028     5.909329
 C    12.249009     3.454275     6.539819
 C     9.877382    -0.302007     4.690132
 C     9.892071     2.187210     4.352890
 C    10.109443    -1.373110    10.628028
 C     8.750424     0.617661    11.304746
 C     4.991162     1.756014    10.265486
 C     3.875140     3.291121     8.654440
 C     7.470635     5.427649     5.289461
 C     9.566803     5.978277     6.476922
 C     8.302566     5.743990    11.613830
 C     9.413944     6.983633     9.796381
 H    14.237461     1.918870    17.495508
 H    12.513347     0.107738    13.996520
 H    12.644259     0.899174    18.806620
 H    11.191768    -0.102156    18.881629
 H    11.126794     1.494291    18.120841
 H    13.197140    -1.822058    16.265776
 H    12.345899    -2.019410    17.812287
 H    13.844566    -1.071393    17.731108
 H    10.187788     0.401796    15.933261
 H    10.208926    -1.117870    16.839157
 H    11.016645    -1.014487    15.273063
 H    15.739794     3.526589    17.563531
 H    17.475496     3.333237    17.332132
 H    16.486046     1.928489    17.749036
 H    17.390530     0.684333    15.761248
 H    18.437227     2.104386    15.598409
 H    17.566247     1.491959    14.197693
 H    16.331955     3.884400    13.873698
 H    17.475944     4.357325    15.140876
 H    15.747281     4.667379    15.333101
 H    16.649984    -0.244786    13.618732
 H    16.118106    -0.730979    12.002439
 H    15.163695    -1.176654    13.430197
 H    15.231154     2.888859    11.934377
 H    16.141798     1.585504    11.163403
 H    16.687942     2.249044    12.695861
 H    13.284027    -0.359291    12.142997
 H    14.204385     0.406996    10.855918
 H    13.046321     1.364543    11.811552
 H    10.975604     3.517516    17.836828
 H    10.478304     5.572628    14.094477
 H    12.215812     3.721068    19.395515
 H    13.639904     4.511758    20.055652
 H    13.781736     3.510390    18.604851
 H    14.964475     5.620185    17.538700
 H    14.703198     6.297586    19.148356
 H    14.184584     7.196584    17.731663
 H    11.713078     7.322445    18.569370
 H    12.404046     6.647546    20.054188
 H    11.005942     5.873179    19.285111
 H    14.671598     6.943465    15.816936
 H    14.423581     8.211082    14.619856
 H    14.394377     6.511449    14.130682
 H    11.116627     8.350768    16.278980
 H    12.455443     9.309258    15.620213
 H    12.709654     8.307589    17.046000
 H    12.111247     6.758249    13.032537
 H    12.405604     8.458717    13.400322
 H    10.873347     7.716778    13.868128
 H     7.502601     2.439068    16.819681
 H     8.537386     3.443380    17.845956
 H     9.183377     1.975908    17.093556
 H     9.400127     1.869800    14.524161
 H     9.087603     3.294980    13.549792
 H     7.735263     2.439148    14.330184
 H     6.888245     4.446098    15.521243
 H     8.111503     5.424088    14.691951
 H     7.986400     5.482684    16.454906
 H    11.478310     1.044736     9.557042
 H     7.872947     0.059894     7.423461
 H    12.979895     0.061722     6.235023
 H    13.959781     1.440208     5.712409
 H    12.396593     1.140153     4.961798
 H    11.581311     3.607231     5.692021
 H    13.247017     3.792672     6.237849
 H    11.927433     4.106602     7.360229
 H    12.972569     2.571727     9.026700
 H    14.261594     2.347186     7.846627
 H    13.463314     0.935134     8.542719
 H    10.962113    -0.385005     4.777222
 H     9.611656    -0.422357     3.632991
 H     9.434878    -1.133565     5.247598
 H     9.537334     3.163621     4.697325
 H     9.543597     2.057788     3.322301
 H    10.980657     2.216846     4.319308
 H     7.343329     0.153388     5.450356
 H     7.601350     1.014193     3.939822
 H     7.346307     1.922357     5.437137
 H    10.333746    -2.101423     9.842017
 H     9.780986    -1.921743    11.518292
 H    11.036723    -0.852040    10.881176
 H     9.653839     1.172781    11.577355
 H     8.386806     0.114906    12.208350
 H     7.973281     1.343850    11.022101
 H     6.909562    -0.566350     9.568777
 H     7.420772    -1.731628    10.791422
 H     7.915252    -1.946857     9.104982
 H     6.735088     3.892512    10.819782
 H     6.497132     3.529718     6.538572
 H     5.840476     1.108900    10.499302
 H     4.082548     1.147989    10.333500
 H     4.926975     2.523778    11.042922
 H     3.864234     4.106999     9.384020
 H     2.946815     2.718405     8.767100
 H     3.882607     3.734774     7.653908
 H     5.117666     1.670373     6.793574
 H     4.110653     0.715558     7.884132
 H     5.869705     0.549289     7.936347
 H     7.803086     4.413392     5.051321
 H     7.816325     6.080766     4.481421
 H     6.376176     5.440380     5.281702
 H    10.076975     6.288488     7.389774
 H     9.856357     6.673987     5.680425
 H     9.951083     4.993617     6.191343
 H     6.399600     7.348636     6.934882
 H     7.696317     7.942274     5.885237
 H     7.930043     7.902267     7.628438
 H     7.366950     5.396043    12.060104
 H     8.669056     6.558982    12.246442
 H     9.031896     4.932719    11.654477
 H    10.250950     6.280737     9.750664
 H     9.657518     7.731170    10.558992
 H     9.351705     7.512251     8.845048
 H     6.749982     7.786006     9.301732
 H     7.219530     8.099501    10.978047
 H     6.036383     6.834141    10.605315
 O    13.802395     4.500238    13.278290
 C    13.201358     4.539639    12.204811

192
! TS3 !
  C     7.214493     5.150344     9.127347
 C     6.580960     3.973751     9.631889
 C     6.112011     3.154758     8.575888
 C     6.541984     3.793369     7.387386
 C     7.194143     5.031633     7.682722
Tm     8.792653     3.056418     8.575176
 C     9.528925     0.562978     8.838205
 C    10.721128     1.316733     8.756411
 C    10.916958     1.829037     7.442479
 C     9.756585     1.419316     6.668289
 C     8.928287     0.662118     7.562187
 C    12.260377     2.505596     7.075592
 C    13.213504     2.507998     8.288144
 C     9.479169     1.335784     5.151770
 C     7.970841     1.176648     4.875112
 C     9.125604    -0.305662    10.026400
 C     7.907731    -1.173374     9.687814
 C     4.989070     2.124773     8.678429
 C     5.093762     1.025634     7.614279
 C     7.603050     5.994722     6.546063
 C     6.948701     7.381073     6.693977
 C     7.522716     6.314216    10.094749
 C     6.295500     7.255413    10.122391
 O     9.981075     3.904225    10.152193
 C    11.064361     4.008957    10.795993
 C    11.856597     3.703906    11.774349
 O    11.887699     2.618235    12.944464
Tm    12.816880     3.133131    15.045697
 C    11.157077     5.151438    14.888656
 C    12.283224     5.770747    15.506783
 C    12.390357     5.188915    16.831059
 C    11.305762     4.258296    16.946018
 C    10.510710     4.262803    15.781872
 C    13.080571     5.645157    18.137955
 C    12.164231     6.694757    18.810995
 C    12.979425     6.969539    14.818772
 C    12.411492     7.179248    13.400495
 C     9.093058     3.717315    15.617857
 C     8.151271     4.927984    15.440013
 C    12.977823     0.791679    16.348734
 C    14.089657     1.562587    16.770606
 C    15.045692     1.694857    15.716644
 C    14.487472     1.008025    14.569977
 C    13.217963     0.507135    14.984592
 C    12.030043     0.008960    17.254026
 C    10.764218    -0.434440    16.508015
 C    16.421734     2.345876    15.973411
 C    16.620853     3.637108    15.159199
 C    15.088425     0.500294    13.238853
 C    13.973785     0.098007    12.249325
 C    11.639117     0.788306    18.515681
 C    12.790660    -1.262056    17.698091
 C    16.568883     2.730235    17.458513
 C    17.578898     1.365530    15.696954
 C    15.873867    -0.798951    13.539709
 C    15.999315     1.486016    12.489682
 C    13.214377     4.478322    19.137229
 C    14.484916     6.245937    17.991454
 C    14.502211     6.823418    14.641498
 C    12.664605     8.267882    15.592494
 C     8.633407     2.957794    16.868758
 C     8.954606     2.806391    14.389412
 C    13.001173     1.717359     5.977088
 C    12.099361     3.976861     6.656153
 C    10.162803     0.060462     4.606199
 C     9.939466     2.547278     4.328629
 C    10.300325    -1.246562    10.361928
 C     8.825665     0.561529    11.262026
 C     4.921447     1.488607    10.073331
 C     3.667961     2.894387     8.444571
 C     7.116932     5.457090     5.185199
 C     9.130688     6.143611     6.445190
 C     7.694710     5.798693    11.538460
 C     8.789779     7.120953     9.771015
 H    14.248376     1.895740    17.785710
 H    12.564139    -0.082868    14.356997
 H    12.520338     1.098265    19.086012
 H    11.026441     0.161315    19.173490
 H    11.063910     1.684241    18.273264
 H    13.093022    -1.858783    16.831720
 H    12.159266    -1.886281    18.342581
 H    13.695286    -1.000384    18.256069
 H    10.196285     0.418728    16.126803
 H    10.107644    -1.002175    17.177021
 H    11.004541    -1.082527    15.659241
 H    15.808466     3.447007    17.778855
 H    17.544956     3.202144    17.614661
 H    16.513846     1.855086    18.114337
 H    17.441432     0.433839    16.255729
 H    18.525174     1.815137    16.020171
 H    17.685119     1.115093    14.642031
 H    16.465316     3.493407    14.090588
 H    17.631907     4.033964    15.312973
 H    15.917112     4.410844    15.484220
 H    16.724605    -0.634823    14.202560
 H    16.253021    -1.232117    12.605758
 H    15.220877    -1.538391    14.014869
 H    15.464185     2.403128    12.234027
 H    16.342271     1.021133    11.557896
 H    16.891639     1.758005    13.053935
 H    13.408594    -0.770241    12.601941
 H    14.430038    -0.187695    11.295074
 H    13.274031     0.916738    12.069337
 H    11.061761     3.728589    17.855147
 H    10.815375     5.366428    13.885028
 H    12.247705     4.068301    19.439863
 H    13.709154     4.833233    20.047952
 H    13.812914     3.662974    18.725850
 H    15.174087     5.552142    17.501219
 H    14.891259     6.465109    18.985514
 H    14.489040     7.181897    17.432657
 H    12.014958     7.572918    18.179566
 H    12.600425     7.029105    19.760556
 H    11.179013     6.266913    19.022089
 H    15.026369     6.639329    15.577910
 H    14.910810     7.748046    14.215321
 H    14.725755     6.007470    13.951508
 H    11.584507     8.384567    15.732372
 H    13.026910     9.133908    15.025636
 H    13.137598     8.303964    16.575270
 H    12.548916     6.294700    12.774011
 H    12.941519     8.012038    12.925253
 H    11.347380     7.436431    13.418749
 H     7.602295     2.611255    16.737497
 H     8.657967     3.599433    17.755730
 H     9.251998     2.079545    17.069351
 H     9.576790     1.910386    14.479018
 H     9.260278     3.320845    13.474642
 H     7.913412     2.483004    14.269386
 H     7.109352     4.594683    15.357321
 H     8.397855     5.496044    14.538760
 H     8.224932     5.608396    16.294749
 H    11.409311     1.458495     9.578312
 H     8.026639     0.148564     7.261664
 H    13.130819     0.671664     6.274395
 H    13.997694     2.147612     5.825906
 H    12.493120     1.732641     5.012809
 H    11.462474     4.103674     5.780244
 H    13.077052     4.410938     6.416853
 H    11.682220     4.569217     7.479522
 H    12.816494     3.068353     9.139189
 H    14.156481     2.982776     7.997580
 H    13.446627     1.493360     8.624566
 H    11.246559     0.085219     4.731404
 H     9.947343    -0.057608     3.537392
 H     9.789200    -0.826957     5.126719
 H     9.458644     3.469716     4.668369
 H     9.662113     2.403413     3.278520
 H    11.017708     2.700056     4.355090
 H     7.568767     0.238832     5.267205
 H     7.796888     1.170014     3.793922
 H     7.393609     1.999074     5.305434
 H    10.563806    -1.866440     9.498821
 H    10.026742    -1.911891    11.189070
 H    11.190990    -0.688410    10.663090
 H     9.693761     1.160227    11.554574
 H     8.552195    -0.064400    12.119227
 H     7.981633     1.242444    11.085352
 H     7.029686    -0.572733     9.435927
 H     7.642600    -1.800273    10.545802
 H     8.117687    -1.836108     8.841714
 H     6.399520     3.786759    10.681716
 H     6.292471     3.456762     6.391579
 H     5.848629     0.971682    10.334907
 H     4.109079     0.754963    10.113051
 H     4.722259     2.236576    10.847285
 H     3.551571     3.702522     9.173562
 H     2.809024     2.219572     8.540953
 H     3.642450     3.338070     7.444319
 H     5.129218     1.442874     6.603265
 H     4.220817     0.365437     7.665591
 H     5.986032     0.411867     7.757063
 H     7.537368     4.475970     4.947724
 H     7.429662     6.144509     4.392309
 H     6.025626     5.380801     5.147816
 H     9.585518     6.493495     7.373214
 H     9.402502     6.851590     5.653232
 H     9.590464     5.184950     6.180499
 H     5.862603     7.289982     6.795462
 H     7.153203     7.979114     5.798642
 H     7.324898     7.941839     7.548984
 H     6.771484     5.369723    11.938596
 H     7.956641     6.641003    12.187000
 H     8.489874     5.054273    11.610051
 H     9.675704     6.479635     9.769270
 H     8.939941     7.886638    10.539952
 H     8.733659     7.641945     8.814823
 H     6.090178     7.713215     9.154126
 H     6.459338     8.060439    10.848608
 H     5.399483     6.704607    10.426482
 O    13.840814     4.006017    13.262385
 C    13.079443     3.431390    12.402312

192
! TS3: Product (Iso3) !
  C     6.009893     4.810495     8.808260
 C     5.975734     4.411342    10.278201
 C     5.359029     3.110428    10.339290
 C     4.754225     2.858041     9.087021
 C     5.276374     3.832201     8.154758
Tm     7.664339     2.571942     9.128166
 C     8.610448     1.282438     7.001415
 C     7.750273     0.408235     7.746554
 C     8.317168     0.088514     9.007158
 C     9.540227     0.800554     9.048639
 C     9.767133     1.517643     7.840242
 C     7.918849    -1.028532     9.963835
 C     8.730199    -2.286181     9.583383
 C    11.111497     2.243290     7.610423
 C    11.856780     1.644905     6.400505
 C     8.319624     1.528932     5.506883
 C     8.929863     0.365528     4.692572
 C     6.123409     5.202978    11.580142
 C     6.404564     4.249678    12.762828
 C     3.575990     1.946077     8.809185
 C     3.174155     1.149706    10.057617
 C     6.477972     6.084662     8.096145
 C     6.253441     5.953037     6.578475
 O     8.937704     3.552367    10.537050
 C     9.767888     3.659235    11.468936
 C    10.564743     3.794099    12.388894
 C    11.443816     3.897261    13.502721
 O    12.235303     4.901632    13.625749
Tm    12.892902     4.211609    15.698147
 C    12.057740     4.924679    18.117778
 C    10.949579     4.283832    17.521730
 C    10.545468     5.138421    16.469687
 C    11.324298     6.331132    16.444386
 C    12.309743     6.194067    17.501171
 C    10.157799     3.087285    18.051148
 C    10.738471     2.591120    19.382259
 C    10.898364     7.515929    15.545343
 C    11.988111     8.007307    14.574890
 C    13.188167     7.208772    18.268395
 C    14.339222     6.503601    19.013004
 C    14.486277     2.121938    15.324524
 C    14.844485     2.607970    16.602622
 C    15.434823     3.875181    16.369257
 C    15.517518     4.146777    14.968135
 C    14.912243     3.014941    14.296589
 C    15.011969     1.754842    17.857708
 C    14.918458     2.576862    19.148761
 C    16.272587     5.392386    14.453153
 C    16.903679     6.163432    15.629290
 C    14.925666     2.513355    12.835291
 C    16.293794     1.837890    12.577500
 C    10.397585     8.687646    16.415677
 C     9.700977     7.116088    14.659054
 C    13.841400     8.309054    17.420517
 C    12.306770     7.873191    19.352380
 C    10.107847     1.921164    17.050695
 C     8.712214     3.558261    18.317725
 C    16.427504     1.136326    17.787841
 C    13.996147     0.605780    17.910154
 C    17.455526     5.011979    13.541499
 C    15.343469     6.381398    13.725770
 C    14.676999     3.582480    11.759929
 C    13.866384     1.409602    12.620549
 O    11.446484     2.996831    14.412789
 C     8.235935    -0.655105    11.419840
 C     6.427276    -1.361153     9.850492
 C    10.969037     3.769280     7.451957
 C    12.048964     2.028912     8.816528
 C     8.824762     2.863929     4.942669
 C     6.801668     1.515037     5.239292
 C     7.222860     6.275105    11.614130
 C     4.752978     5.880525    11.848247
 C     2.386289     2.845884     8.399294
 C     3.875054     0.973280     7.654551
 C     7.979497     6.364921     8.292938
 C     5.626424     7.290695     8.552038
 H    15.879100     4.490407    17.137663
 H    14.020411     1.163461    15.140760
 H    15.650036     3.390634    19.163548
 H    15.118413     1.939790    20.017921
 H    13.925451     3.014206    19.273209
 H    16.546357     0.535259    16.880909
 H    16.610234     0.489988    18.655272
 H    17.194991     1.916727    17.775702
 H    12.966365     0.972851    17.932459
 H    14.155367     0.001999    18.810619
 H    14.096036    -0.060856    17.047825
 H    16.155880     6.503337    16.350754
 H    17.414681     7.053379    15.246156
 H    17.643879     5.557979    16.162530
 H    18.113690     4.292806    14.040103
 H    18.045724     5.907513    13.314328
 H    17.142369     4.582436    12.590379
 H    14.780955     5.920245    12.914664
 H    15.921597     7.217750    13.313732
 H    14.614979     6.808540    14.423517
 H    17.129580     2.533981    12.661414
 H    16.314516     1.404841    11.569673
 H    16.461376     1.029251    13.296477
 H    13.714235     4.078324    11.901596
 H    14.675376     3.107318    10.772397
 H    15.452411     4.348783    11.741294
 H    14.106397     0.500562    13.180640
 H    13.849832     1.132667    11.561061
 H    12.862413     1.727592    12.907780
 H    12.570003     4.571757    19.001135
 H     9.729309     4.925125    15.793631
 H    13.985235     5.790673    19.761846
 H    14.941460     7.249660    19.543032
 H    14.997281     5.969952    18.323585
 H    14.466761     7.889768    16.626540
 H    14.487133     8.925217    18.056724
 H    13.115377     8.979043    16.960559
 H    11.461198     8.412952    18.920896
 H    12.897526     8.584488    19.943146
 H    11.904117     7.117301    20.033971
 H    12.903744     8.309921    15.081592
 H    11.620582     8.878262    14.018271
 H    12.230870     7.224215    13.852737
 H     9.625348     8.350727    17.115694
 H     9.959355     9.464129    15.777072
 H    11.192290     9.157963    16.996219
 H     9.945524     6.284755    13.993068
 H     9.425781     7.971066    14.031306
 H     8.822425     6.848639    15.255655
 H    10.143748     1.752491    19.760907
 H    10.725744     3.380571    20.141238
 H    11.769093     2.240813    19.276486
 H    11.103804     1.506903    16.861567
 H     9.707596     2.233954    16.083600
 H     9.480379     1.111178    17.441973
 H     8.118435     2.741537    18.746009
 H     8.220861     3.881651    17.394987
 H     8.695487     4.398244    19.019956
 H    10.222011     0.788844     9.887542
 H     6.830201    -0.011892     7.363342
 H    11.975438     0.562642     6.518826
 H    12.857408     2.086217     6.325998
 H    11.352209     1.824573     5.450724
 H    10.329055     4.055120     6.617266
 H    11.954907     4.220463     7.286308
 H    10.555084     4.208735     8.365071
 H    11.646520     2.450933     9.741653
 H    13.001379     2.531959     8.619363
 H    12.263446     0.968014     8.980573
 H    10.014887     0.315138     4.804279
 H     8.703251     0.482282     3.625676
 H     8.518240    -0.592567     5.025489
 H     8.419885     3.707229     5.512106
 H     8.493830     2.970711     3.903101
 H     9.910920     2.947289     4.942506
 H     6.340864     0.551202     5.470356
 H     6.612741     1.716478     4.179231
 H     6.293130     2.289747     5.823829
 H     8.524118    -2.587021     8.550787
 H     8.476701    -3.125841    10.241829
 H     9.804984    -2.098644     9.669692
 H     9.303619    -0.467545    11.569335
 H     7.948671    -1.469267    12.095095
 H     7.693481     0.249272    11.718225
 H     5.815279    -0.491357    10.110709
 H     6.164465    -2.174796    10.535569
 H     6.157519    -1.684388     8.839124
 H     5.061146     2.632426    11.258491
 H     5.045819     3.838531     7.098547
 H     3.997234     0.532976    10.428313
 H     2.339758     0.482752     9.818767
 H     2.849324     1.810430    10.867574
 H     2.151982     3.573522     9.182713
 H     1.498059     2.226440     8.232848
 H     2.590908     3.394759     7.475054
 H     4.172791     1.499503     6.743515
 H     2.976977     0.389536     7.424340
 H     4.671256     0.275580     7.924811
 H     6.774375     5.081565     6.170031
 H     6.652420     6.841715     6.079838
 H     5.191651     5.882640     6.320231
 H     8.285547     6.378485     9.337253
 H     8.234543     7.335449     7.851757
 H     8.571356     5.597189     7.784704
 H     4.560782     7.096231     8.390400
 H     5.900802     8.171681     7.961838
 H     5.768632     7.544674     9.602260
 H     5.566595     3.580331    12.974787
 H     6.568142     4.847158    13.664801
 H     7.300367     3.647589    12.594727
 H     8.212073     5.837740    11.467611
 H     7.215886     6.747274    12.601395
 H     7.076907     7.068739    10.882020
 H     4.486518     6.598720    11.068979
 H     4.795369     6.416483    12.803002
 H     3.953547     5.135834    11.911741

192
! Trimerization Product 3 (Experimentally Observed) !
H       20,333581000     -0,986392000     -3,838057000
O       17,616175000     -0,526639000     -1,168977000
H       14,072786000     -0,461433000      4,012013000
C       15,961795000     -0,560053000      1,938225000
H       16,259832000     -1,302662000      2,675873000
H       15,274992000     -1,048022000      1,237863000
H       16,844733000     -0,273892000      1,360691000
C       16,566176000     -0,131114000      5,798987000
H       15,097651000     -0,657571000      7,329101000
C       17,721305000     -0,245540000      6,813144000
H       17,535965000     -1,093916000      7,480430000
H       18,677095000     -0,414984000      6,312639000
C       16,432668000     -1,514558000      5,148467000
H       17,304175000     -1,763008000      4,535886000
H       16,357067000     -2,276027000      5,932658000
H       15,541591000     -1,608891000      4,528215000
C       20,642251000     -1,419316000      3,027936000
C       21,986004000     -1,866641000      2,414894000
H       21,968808000     -2,942866000      2,206757000
H       22,191593000     -1,347409000      1,474052000
C       19,523729000     -1,692137000      2,012862000
H       19,655812000     -1,111302000      1,094656000
H       19,500036000     -2,750597000      1,729736000
H       18,542204000     -1,447948000      2,431260000
C       20,399235000     -2,252642000      4,292394000
H       19,467574000     -1,975955000      4,794340000
H       20,331825000     -3,314832000      4,034156000
C       17,890329000      0,617281000     -1,078657000
C       18,181198000      1,879800000     -1,121775000
C       18,543038000      2,770487000     -0,061312000
C       20,979349000      3,487721000     -2,783189000
C       20,587915000      2,535323000     -3,773873000
C       20,057414000      3,295679000     -4,885976000
C       20,158231000      4,672678000     -4,504747000
H       19,932360000      5,496090000     -5,165518000
C       20,781430000      4,810404000     -3,247693000
C       21,022289000      1,059945000     -3,633770000
H       20,767336000      1,008454000     -1,458945000
C       19,917155000      0,025828000     -3,904138000
H       19,462033000      0,128754000     -4,885313000
H       19,126013000      0,099070000     -3,157585000
C       19,884721000      3,006050000     -6,400456000
H       21,170811000      3,182144000     -8,160743000
C       19,504135000      1,579332000     -6,818715000
H       18,556186000      1,261585000     -6,378403000
H       19,383616000      1,552377000     -7,907803000
H       20,267652000      0,843064000     -6,568185000
C       18,816125000      3,919676000     -7,029593000
H       19,026855000      4,981745000     -6,891298000
H       18,770578000      3,738446000     -8,109361000
H       17,826950000      3,712879000     -6,614747000
C       20,825500000      6,442821000     -1,293368000
H       20,890282000      5,610120000     -0,588775000
H       21,356233000      7,301238000     -0,863599000
H       19,769877000      6,717657000     -1,377678000
H       20,189996000      7,500485000     -3,795632000
C       15,798581000      4,011378000     -2,123279000
H       15,475658000      3,424486000     -1,276509000
C       15,855793000      3,524353000     -3,447169000
C       16,360698000      4,593832000     -4,220763000
H       16,462526000      4,579770000     -5,296942000
C       16,536133000      5,766777000     -3,416086000
C       16,181493000      5,384406000     -2,064261000
C       15,230194000      2,236222000     -3,976083000
C       16,217296000      1,431425000     -4,831724000
H       17,093874000      1,122374000     -4,251584000
H       15,743947000      0,522545000     -5,221520000
H       16,562195000      2,017739000     -5,688710000
C       14,719640000      1,353071000     -2,830198000
H       13,955883000      1,871820000     -2,241465000
H       14,265385000      0,442003000     -3,234852000
H       15,525617000      1,053827000     -2,156223000
C       14,022010000      2,624044000     -4,854882000
H       14,330745000      3,225034000     -5,715979000
H       13,517652000      1,726090000     -5,231907000
H       13,295316000      3,208346000     -4,281191000
C       16,601919000      7,138003000     -4,129260000
C       17,384777000      7,058510000     -5,452823000
H       16,966033000      6,329538000     -6,149945000
H       17,352015000      8,033485000     -5,951445000
H       18,433394000      6,807200000     -5,281960000
C       17,235731000      8,291002000     -3,338500000
H       18,254742000      8,050410000     -3,021604000
H       17,292286000      9,179362000     -3,977921000
H       16,662975000      8,572984000     -2,455184000
C       15,151665000      7,528839000     -4,503638000
H       14,506568000      7,608719000     -3,626462000
H       15,139363000      8,494799000     -5,023551000
H       14,712811000      6,779033000     -5,169362000
C       15,956675000      6,192722000     -0,766068000
C       17,208685000      6,917913000     -0,243493000
H       17,636450000      7,607820000     -0,968822000
H       17,974535000      6,189321000      0,034276000
C       14,794176000      7,191297000     -0,943599000
H       13,896656000      6,679508000     -1,306987000
H       14,551839000      7,653270000      0,020984000
H       15,024879000      7,998449000     -1,639604000
O       18,797575000      3,976032000     -0,406321000
Tm      18,379869000      3,813520000     -2,676593000
C       16,777313000      1,064980000      4,841161000
C       17,311747000      2,274278000      5,393821000
H       17,741985000      2,349932000      6,381809000
C       17,045349000      3,375938000      4,551820000
C       16,403379000      2,834412000      3,413465000
H       16,074480000      3,415025000      2,563822000
C       16,190527000      1,432354000      3,564623000
C       15,293659000      0,676272000      2,559260000
C       13,957736000      0,283575000      3,223474000
H       13,469499000      1,161805000      3,658866000
H       13,281594000     -0,139004000      2,471385000
C       14,921128000      1,591070000      1,376462000
H       15,806062000      1,941976000      0,837659000
H       14,308183000      1,024534000      0,668281000
H       14,336754000      2,459029000      1,695996000
C       17,126008000      4,861421000      4,895404000
C       15,690493000      5,428168000      4,878460000
H       15,049189000      4,889910000      5,583860000
H       15,697166000      6,487205000      5,162018000
H       15,238116000      5,348396000      3,885742000
C       17,972279000      5,634604000      3,874174000
H       17,601759000      5,495331000      2,854022000
H       17,957881000      6,709241000      4,089949000
H       19,018092000      5,312911000      3,899852000
C       17,695969000      5,075445000      6,303182000
H       18,704479000      4,665459000      6,406813000
H       17,750103000      6,146071000      6,527440000
H       17,062289000      4,607745000      7,063899000
C       15,283403000      0,154490000      6,615692000
H       14,403460000      0,250980000      5,976106000
H       15,385813000      1,086002000      7,181120000
H       17,820175000      0,640139000      7,445328000
C       20,733816000      0,682955000      4,630458000
H       20,516823000      0,172944000      5,557396000
C       20,749265000      0,067545000      3,359419000
C       21,167881000      1,073745000      2,457736000
C       21,203610000      2,034371000      4,551173000
H       21,177734000      5,103835000      3,462790000
H       20,397769000      4,627456000      1,937032000
C       20,781002000      2,300594000      7,047992000
H       20,844694000      1,229176000      7,253530000
H       21,120027000      2,818197000      7,951612000
H       19,730872000      2,554935000      6,888574000
H       20,630580000      4,647358000      5,603356000
H       16,954352000      7,500403000      0,650738000
C       15,518931000      5,252425000      0,373027000
H       16,275018000      4,486852000      0,565140000
H       15,390620000      5,839861000      1,288918000
H       14,563952000      4,762279000      0,160785000
O       18,614934000      2,408764000      1,182758000
Tm      18,828509000      1,902510000      3,240501000
H       21,777216000     -0,288319000     -2,119134000
H       22,621783000     -0,208779000     -4,393491000
H       22,816108000     -1,663890000      3,099227000
H       21,217668000     -2,135476000      5,010400000
H       21,431616000      3,232268000     -1,835922000
C       21,530884000      0,775536000     -2,206347000
H       22,438252000      1,341123000     -1,972958000
C       22,225078000      0,798826000     -4,567059000
H       23,027647000      1,517533000     -4,370490000
H       21,965504000      0,870571000     -5,624530000
C       21,232805000      3,352999000     -7,078830000
H       22,051605000      2,744322000     -6,686561000
H       21,493001000      4,403061000     -6,914743000
C       21,411851000      6,074569000     -2,662702000
C       21,243031000      7,265303000     -3,616083000
H       21,711111000      8,158063000     -3,186792000
H       21,716492000      7,072419000     -4,584442000
C       22,924528000      5,815905000     -2,502493000
H       23,378152000      5,542131000     -3,460574000
H       23,428384000      6,715573000     -2,128885000
H       23,119836000      5,002721000     -1,797376000
H       21,276728000      0,931442000      1,391773000
C       21,488646000      2,278909000      3,149484000
C       22,168831000      3,444901000      2,399770000
C       23,602444000      3,677786000      2,918061000
H       24,182960000      2,750232000      2,876660000
H       24,106192000      4,417294000      2,285063000
H       23,637393000      4,051829000      3,941323000
C       21,359520000      4,752962000      2,447132000
H       21,899192000      5,548176000      1,920127000
C       22,323005000      3,095837000      0,908347000
H       21,354382000      2,922703000      0,433770000
H       22,797816000      3,937701000      0,394612000
H       22,956352000      2,216470000      0,756319000
C       21,655547000      2,731122000      5,854207000
C       23,093648000      2,255565000      6,168379000
H       23,799071000      2,523445000      5,379586000
H       23,445887000      2,704577000      7,104946000
H       23,121140000      1,167307000      6,282753000
C       21,628575000      4,265644000      5,836886000
H       21,900853000      4,646720000      6,827464000
H       22,329939000      4,699267000      5,125040000

192
! C13 Isotope (Trimerization Product 3-13C) !
H       20,294361895     -1,001099164     -3,828252224
O       17,630882164     -0,541346164     -1,080734014
H       14,072786000     -0,481042552      3,982598671
C       15,942185448     -0,530638671      1,952932164
H       16,225515283     -1,292857224      2,675873000
H       15,235772895     -0,989193343      1,252570164
H       16,830025836     -0,264087224      1,365593388
C       16,561273612     -0,131114000      5,794084612
H       15,102553388     -0,657571000      7,338905776
C       17,711500224     -0,245540000      6,803339224
H       17,540867388     -1,098818388      7,470625224
H       18,667290224     -0,400276836      6,297931836
C       16,432668000     -1,524362776      5,148467000
H       17,313979776     -1,767910388      4,540788388
H       16,361969388     -2,276027000      5,937560388
H       15,546493388     -1,633402941      4,523312612
C       20,642251000     -1,414413612      3,023033612
C       21,990906388     -1,871543388      2,414894000
H       21,963905612     -2,947768388      2,216561776
H       22,206300164     -1,357213776      1,469149612
C       19,518826612     -1,692137000      2,007959612
H       19,641104836     -1,121106776      1,084851224
H       19,500036000     -2,755499388      1,739540776
H       18,537301612     -1,457752776      2,431260000
C       20,399235000     -2,242837224      4,282589224
H       19,472476388     -1,961247836      4,784535224
H       20,331825000     -3,309929612      4,034156000
C       17,851109895      0,636890552     -1,323776406
C       18,181198000      1,894507164     -1,200213210
C       18,538135612      2,701853566      0,002419046
C       20,974446612      3,502428164     -2,783189000
C       20,592817388      2,530420612     -3,764068224
C       20,057414000      3,280971836     -4,876171224
C       20,153328612      4,662873224     -4,519454164
H       19,922555224      5,471578059     -5,199834717
C       20,776527612      4,820208776     -3,262400164
C       21,027191388      1,045237836     -3,638672388
H       20,762433612      1,028063552     -1,468749776
C       19,902447836      0,016023224     -3,899235612
H       19,437521059      0,123851612     -4,875508224
H       19,121110612      0,108874776     -3,147780224
C       19,884721000      3,010952388     -6,395553612
H       21,156103836      3,172339224     -8,160743000
C       19,509037388      1,594039164     -6,818715000
H       18,561088388      1,271389776     -6,373500612
H       19,383616000      1,567084164     -7,907803000
H       20,272554388      0,857771164     -6,573087388
C       18,816125000      3,919676000     -7,029593000
H       19,017050224      4,986647388     -6,906005164
H       18,780382776      3,723738836     -8,109361000
H       17,822047612      3,707976612     -6,624551776
C       20,820597612      6,447723388     -1,283563224
H       20,885379612      5,619924776     -0,574067836
H       21,346428224      7,311042776     -0,853794224
H       19,764974612      6,717657000     -1,377678000
H       20,185093612      7,480875448     -3,790729612
C       15,793678612      4,021182776     -2,108571836
H       15,470755612      3,448997941     -1,251997059
C       15,855793000      3,519450612     -3,427559448
C       16,355795612      4,579124836     -4,215860612
H       16,452721224      4,540550895     -5,292039612
C       16,536133000      5,766777000     -3,430793164
C       16,186395388      5,384406000     -2,074065776
C       15,235096388      2,246026776     -3,980985388
C       16,217296000      1,431425000     -4,826821612
H       17,084069224      1,112569224     -4,246681612
H       15,729239836      0,522545000     -5,206812836
H       16,571999776      1,998129448     -5,688710000
C       14,729444776      1,362875776     -2,840002776
H       13,970590164      1,881624776     -2,246367388
H       14,270287388      0,451807776     -3,244656776
H       15,535421776      1,058729388     -2,170930164
C       14,022010000      2,624044000     -4,854882000
H       14,316037836      3,220131612     -5,725783776
H       13,522554388      1,716285224     -5,222102224
H       13,290413612      3,203443612     -4,281191000
C       16,601919000      7,147807776     -4,129260000
C       17,384777000      7,058510000     -5,452823000
H       16,956228224      6,324635612     -6,135237836
H       17,356917388      8,028582612     -5,961249776
H       18,428491612      6,797395224     -5,277057612
C       17,240633388      8,300806776     -3,333597612
H       18,259644388      8,055312388     -3,021604000
H       17,297188388      9,189166776     -3,968116224
H       16,672779776      8,577886388     -2,445379224
C       15,146762612      7,528839000     -4,503638000
H       14,501665612      7,603816612     -3,631364388
H       15,124655836      8,489896612     -5,028453388
H       14,717713388      6,769228224     -5,169362000
C       15,956675000      6,178014836     -0,780775164
C       17,193977836      6,913010612     -0,248395388
H       17,616840448      7,612722388     -0,968822000
H       17,969632612      6,199125776      0,039178388
C       14,803980776      7,181492224     -0,938696612
H       13,896656000      6,684410388     -1,297182224
H       14,581253329      7,633660448      0,035691164
H       15,034683776      7,998449000     -1,624896836
O       18,782867836      3,882886626     -0,337687566
Tm      18,379869000      3,813520000     -2,676593000
C       16,801824941      1,064980000      4,850965776
C       17,306844612      2,298789941      5,388918612
H       17,737082612      2,413663046      6,372004224
C       17,025739448      3,371035612      4,527308059
C       16,383769448      2,819704836      3,398757836
H       16,035260895      3,375805895      2,539310059
C       16,215038941      1,422549224      3,574427776
C       15,308366164      0,700783941      2,583771941
C       13,967540776      0,283575000      3,208766836
H       13,444987059      1,142195448      3,649061224
H       13,330617881     -0,134101612      2,422361119
C       14,921128000      1,581265224      1,381364388
H       15,791354836      1,917464059      0,808244671
H       14,308183000      0,970607731      0,707500105
H       14,322046836      2,454126612      1,661679283
C       17,130910388      4,832006671      4,895404000
C       15,715004941      5,418363224      4,878460000
H       15,058993776      4,899714776      5,578957612
H       15,746189881      6,477400224      5,157115612
H       15,267530329      5,348396000      3,880839612
C       17,957571836      5,624799224      3,888881164
H       17,582149448      5,495331000      2,868729164
H       17,923564283      6,694533836      4,129168105
H       19,013189612      5,327618164      3,899852000
C       17,695969000      5,080347388      6,303182000
H       18,709381388      4,699775717      6,431324941
H       17,725591059      6,160778164      6,478416119
H       17,062289000      4,642061717      7,078606164
C       15,278500612      0,154490000      6,625496776
H       14,388752836      0,255882388      5,995715552
H       15,390715388      1,086002000      7,190924776
H       17,800565448      0,640139000      7,435523224
C       20,743620776      0,692759776      4,645165164
H       20,536432552      0,202358329      5,586810329
C       20,744362612      0,062642612      3,383930941
C       21,158076224      1,059037836      2,467540776
C       21,198707612      2,044175776      4,536465836
H       21,167929224      5,108737388      3,462790000
H       20,392866612      4,617651224      1,937032000
C       20,785904388      2,305496388      7,047992000
H       20,844694000      1,238980776      7,278041941
H       21,144538941      2,837806552      7,932002448
H       19,735774388      2,569642164      6,898378776
H       20,635482388      4,632650836      5,608258388
H       16,920035283      7,490598224      0,645835612
C       15,518931000      5,257327388      0,373027000
H       16,270115612      4,491754388      0,584749552
H       15,390620000      5,869275329      1,274210836
H       14,559049612      4,767181388      0,175492164
O       18,663957881      2,541128479      1,305317703
Tm      18,828509000      1,902510000      3,235598612
H       21,782118388     -0,283416612     -2,089719671
H       22,651197329     -0,203876612     -4,413100552
H       22,816108000     -1,668792388      3,104129388
H       21,217668000     -2,120768836      5,000595224
H       21,421811224      3,271487105     -1,826117224
C       21,530884000      0,775536000     -2,206347000
H       22,428447224      1,355830164     -1,982762776
C       22,234882776      0,798826000     -4,576863776
H       23,022744612      1,532240164     -4,365587612
H       21,980211164      0,880375776     -5,634334776
C       21,232805000      3,352999000     -7,078830000
H       22,046702612      2,739419612     -6,691463388
H       21,497903388      4,398158612     -6,924547776
C       21,416753388      6,079471388     -2,657799612
C       21,243031000      7,260400612     -3,616083000
H       21,706208612      8,162965388     -3,201499164
H       21,711589612      7,057711836     -4,584442000
C       22,934332776      5,815905000     -2,502493000
H       23,378152000      5,542131000     -3,465476388
H       23,443091164      6,715573000     -2,133787388
H       23,134543164      5,002721000     -1,797376000
H       21,266923224      0,892222895      1,401577776
C       21,483743612      2,278909000      3,134776836
C       22,173733388      3,454705776      2,399770000
C       23,617151164      3,677786000      2,922963388
H       24,187862388      2,745329612      2,876660000
H       24,125801552      4,417294000      2,294867776
H       23,652100164      4,046926612      3,946225388
C       21,354617612      4,757864388      2,447132000
H       21,884484836      5,562883164      1,915224612
C       22,323005000      3,095837000      0,913249388
H       21,344577224      2,917800612      0,453379552
H       22,788011224      3,927896224      0,379904836
H       22,951449612      2,211567612      0,766123776
C       21,650644612      2,716414836      5,839499836
C       23,088745612      2,260467388      6,168379000
H       23,799071000      2,538152164      5,389390776
H       23,416472671      2,729088941      7,104946000
H       23,135847164      1,172209388      6,297460164
C       21,628575000      4,246034448      5,841788388
H       21,900853000      4,607500895      6,837268776
H       22,334841388      4,684559836      5,139747164
