18
2-MeOC6H4N=C=Se
 Se           -3.100465   -0.137958    0.000065
 O             0.629672    1.530658   -0.000636
 N            -0.311361   -0.983949   -0.000221
 C            -1.440575   -0.592149   -0.000080
 C             1.050587   -0.778109   -0.000111
 C             1.927177   -1.866571    0.000143
 H             1.506315   -2.866779    0.000270
 C             3.305869   -1.660885    0.000240
 H             3.979876   -2.511717    0.000441
 C             3.807928   -0.360634    0.000105
 H             4.880666   -0.189710    0.000179
 C             2.944412    0.739197   -0.000199
 H             3.353631    1.742949   -0.000370
 C             1.561135    0.545468   -0.000311
 C             1.069155    2.882379    0.000479
 H             1.660910    3.110157   -0.895104
 H             1.660873    3.108670    0.896456
 H             0.161568    3.487213    0.000943
17
2-MeC6H4N=C=Se
Se         3.070388   -0.088648    0.000006
C         -0.890972    2.154354   -0.000012
N          0.186633   -0.506791   -0.000029
C          1.359426   -0.313825   -0.000013
C         -1.183524   -0.368942    0.000009
C         -1.980674   -1.522665   -0.000003
H         -1.497502   -2.494276   -0.000018
C         -3.367170   -1.405272   -0.000002
H         -3.983418   -2.299514   -0.000011
C         -3.955927   -0.139948    0.000017
H         -5.037548   -0.040195    0.000020
C         -3.153608    1.002849    0.000008
H         -3.617977    1.985823    0.000008
C         -1.758719    0.922813    0.000002
H         -1.502762    3.060697   -0.000013
H         -0.236707    2.186412   -0.879809
H         -0.236694    2.186424    0.879775
110
1H
Na     -0.271440   -1.658435   -0.199815
O      -0.162648   -3.316525   -2.028773
O      -0.930718   -3.371606    1.354372
N       1.377645   -0.037265   -0.025963
N      -1.543860    0.462650   -0.505437
H      -1.728519    0.344308   -1.496979
C       0.848821    1.188766   -0.157988
C      -0.523587    1.482215   -0.341828
C      -0.728909    2.910330   -0.431881
C       0.560273    3.513082   -0.289370
C       1.554775    2.524940   -0.116731
C       2.864005    2.943247    0.057520
H       3.678657    2.243538    0.202666
C       3.144911    4.337568    0.042928
H       4.175117    4.658284    0.177212
C       2.156339    5.290141   -0.135912
H       2.413670    6.347410   -0.142401
C       0.801745    4.892708   -0.306769
C      -0.332127    5.746200   -0.486617
H      -0.205304    6.825530   -0.509655
C      -1.583711    5.178171   -0.619153
H      -2.446791    5.828651   -0.746340
C      -1.809814    3.770557   -0.590217
H      -2.827101    3.400221   -0.672967
C       2.773950   -0.224188    0.091942
C       3.359238   -0.452004    1.370826
C       4.734876   -0.692816    1.465352
H       5.182098   -0.847583    2.444345
C       5.548256   -0.728377    0.336046
H       6.615716   -0.910949    0.431004
C       4.974059   -0.529402   -0.916004
H       5.605814   -0.562260   -1.801228
C       3.604209   -0.282591   -1.064046
C       2.520112   -0.389324    2.643701
H       1.471587   -0.461863    2.335601
C       2.691720    0.960675    3.369699
H       2.428646    1.799442    2.718965
H       3.731154    1.099540    3.693431
H       2.054171    1.006691    4.262386
C       2.809730   -1.549781    3.613985
H       2.094657   -1.539566    4.446011
H       3.812168   -1.478955    4.052419
H       2.740971   -2.523677    3.114296
C       3.039626   -0.084681   -2.468470
H       1.962049    0.072193   -2.362991
C       3.622602    1.157048   -3.170644
H       3.441628    2.063738   -2.586448
H       3.164348    1.291382   -4.158831
H       4.705405    1.060424   -3.318875
C       3.248542   -1.339153   -3.338944
H       2.777527   -1.213343   -4.322764
H       4.313332   -1.538790   -3.508587
H       2.819990   -2.226669   -2.860111
C      -2.806507    0.591633    0.171376
C      -4.012483    0.450636   -0.575858
C      -5.236921    0.596851    0.084358
H      -6.159507    0.503360   -0.479329
C      -5.303630    0.869296    1.447254
H      -6.265187    0.996396    1.937131
C      -4.122108    0.957445    2.172722
H      -4.168666    1.144271    3.242367
C      -2.866464    0.800828    1.572445
C      -4.006398    0.168009   -2.083598
H      -3.143808   -0.474349   -2.309826
C      -5.230096   -0.627427   -2.573037
H      -5.393578   -1.530005   -1.973864
H      -5.081892   -0.930372   -3.616078
H      -6.148013   -0.030169   -2.541312
C      -3.856896    1.462070   -2.912115
H      -2.959570    2.028282   -2.643651
H      -4.719846    2.117027   -2.743606
H      -3.809926    1.234483   -3.984395
C      -1.632813    0.836213    2.474492
H      -0.751980    0.632350    1.864053
C      -1.427584    2.223244    3.113609
H      -1.352095    3.000821    2.348940
H      -0.506598    2.237198    3.708683
H      -2.259878    2.481026    3.780641
C      -1.702335   -0.258034    3.558593
H      -1.811044   -1.251516    3.109604
H      -0.783149   -0.253758    4.158129
H      -2.542890   -0.106138    4.245986
C       1.686104   -4.937981   -1.693956
H       2.238121   -4.226468   -1.070390
H       1.881412   -5.948961   -1.317279
H       2.085763   -4.881780   -2.711203
C       0.187536   -4.654786   -1.644855
H      -0.364842   -5.363719   -2.279783
H      -0.183693   -4.760029   -0.623091
C      -0.126147   -3.102998   -3.447271
H      -0.759122   -3.861418   -3.932967
H       0.897628   -3.229922   -3.818932
C      -0.628801   -1.707187   -3.763142
H      -0.006252   -0.945778   -3.281649
H      -1.665573   -1.583338   -3.433639
H      -0.594054   -1.535607   -4.844412
C      -0.216350   -4.006793    3.656086
H       0.620513   -4.479172    4.182589
H      -1.128934   -4.541533    3.938147
H      -0.295982   -2.971950    4.000399
C       0.043867   -4.060701    2.155210
H       0.995143   -3.573692    1.921872
H       0.105905   -5.106197    1.813848
C      -2.234654   -3.971551    1.367525
H      -2.130081   -5.051296    1.177162
H      -2.690610   -3.847161    2.357388
C      -3.096871   -3.316842    0.302226
H      -2.657583   -3.449333   -0.693097
H      -3.222947   -2.246624    0.497531
H      -4.092460   -3.774023    0.299907
95
2H
Ga  0.303820	-1.543131	0.006407
N   1.241966	0.242899	-0.013182
C   0.348714	1.237965	-0.023087
C   0.458549	2.702609	-0.070783
C   -0.880831	3.187763	-0.050548
C   -1.222272	4.546752	-0.074407
C   -0.139141	5.472843	-0.131949
H   -0.342076	6.540758	-0.153595
C   1.165158	5.012700	-0.154234
H   1.980660	5.730623	-0.197991
C   1.488538	3.626807	-0.118385
H   2.528552	3.320254	-0.139952
C   2.647098	0.515845	0.034238
C   3.281756	0.705139	1.284513
C   4.657808	0.964105	1.291373
H   5.153589	1.114516	2.244671
C   5.393857	1.042289	0.117184
H   6.461729	1.244274	0.150076
C   4.754913	0.851151	-1.103512
H   5.329166	0.908248	-2.024095
C   3.379875	0.580663	-1.179044
C   2.523709	0.643659	2.604298
H   1.475226	0.376766	2.400932
C   2.498913	2.021513	3.314056
H   1.919369	1.961082	4.243902
H   2.053734	2.787655	2.675872
H   3.521689	2.349894	3.572315
C   3.099228	-0.433698	3.548985
H   2.471082	-0.531958	4.450397
H   4.117046	-0.186673	3.876458
H   3.143492	-1.412654	3.051770
C   2.722119	0.396803	-2.544933
H   1.665648	0.189009	-2.392737
C   3.333380	-0.806215	-3.287202
H   3.297844	-1.719263	-2.675256
H   4.383969	-0.634376	-3.548324
H   2.795506	-1.000892	-4.222476
C   2.803596	1.669047	-3.403465
H   2.301138	1.521269	-4.365006
H   3.846000	1.947834	-3.624773
H   2.338405	2.524717	-2.904767
C   0.601446	-2.863683	-1.470632
H   1.056891	-2.518529	-2.399707
C   1.474168	-3.893730	-0.757708
C   1.544975	-3.901764	0.599088
C   0.767009	-2.878916	1.415353
H   -0.144646	-3.326969	1.833715
C   2.162830	-4.872901	-1.666679
H   2.810394	-5.589540	-1.149442
H   1.428646	-5.455592	-2.255972
C   2.340837	-4.887688	1.428439
H   2.920685	-5.606627	0.834775
H   3.045560	-4.358211	2.086470
N   -1.363559	-0.408954	0.038084
C   -1.045631	0.889705	0.004193
C   -1.832874	2.128425	-0.004546
C   -2.614597	4.851151	-0.049355
H   -2.940422	5.888222	-0.059204
C   -3.547219	3.829837	0.008256
H   -4.605091	4.078031	0.032355
C   -3.177739	2.455697	0.030588
H   -3.949737	1.694167	0.063310
C   -2.724277	-0.848946	0.027352
C   -3.365811	-1.117426	1.260515
C   -4.685602	-1.584265	1.231829
H   -5.193895	-1.798521	2.169208
C   -5.356314	-1.783946	0.028611
H   -6.380758	-2.147043	0.028979
C   -4.709892	-1.514760	-1.175132
H   -5.241604	-1.662116	-2.111932
C   -3.390095	-1.037854	-1.205584
C   -2.681716	-0.898918	2.607234
H   -1.651918	-0.578558	2.421947
C   -3.368077	0.232640	3.405638
H   -2.838709	0.408827	4.351442
H   -3.363872	1.180171	2.843428
H   -4.407894	-0.011771	3.643826
C   -2.619528	-2.184426	3.438453
H   -2.047876	-2.023601	4.360579
H   -3.620733	-2.536807	3.736382
H   -2.136743	-3.002795	2.884505
C   -2.741378	-0.742286	-2.553888
H   -1.711465	-0.410435	-2.371907
C   -2.670355	-1.994528	-3.440229
H   -2.163882	-2.824106	-2.931842
H   -3.672247	-2.347270	-3.725305
H   -2.122971	-1.778971	-4.363959
C   -3.453376	0.409672	-3.286608
H   -2.947060	0.630114	-4.233182
H   -4.492928	0.142579	-3.523093
H   -3.470595	1.315458	-2.691879
H   -0.364559	-3.322718	-1.760359
H   1.346111	-2.527585	2.282447
H   2.785393	-4.346581	-2.408059
H   1.676398	-5.467847	2.082403
158
7H
C       3.751974    0.638513    0.274833
C       3.752054   -0.638363   -0.274414
C       5.139362   -1.081664   -0.467150
C       5.942201    0.000093    0.000537
C       5.139203    1.081824    0.467997
C       5.784891    2.203181    0.955436
H       5.238121    3.063075    1.327578
C       7.210714    2.226390    0.967359
H       7.705596    3.113935    1.353182
C       7.976277    1.171585    0.509568
H       9.061687    1.229498    0.535071
C       7.338980    0.000109    0.000772
C       7.976469   -1.171370   -0.507776
H       9.061888   -1.229266   -0.532909
C       7.211073   -2.226191   -0.965808
H       7.706093   -3.113735   -1.351454
C       5.785242   -2.203005   -0.954374
H       5.238629   -3.062911   -1.326713
C       2.477595   -2.545809   -1.047112
C       2.433637   -2.741743   -2.445511
C       2.404608   -4.056324   -2.928892
H       2.364147   -4.228774   -4.000989
C       2.429790   -5.144786   -2.061964
H       2.407233   -6.157143   -2.457296
C       2.488678   -4.933503   -0.686826
H       2.511113   -5.788373   -0.016714
C       2.523492   -3.640256   -0.152450
C       2.579077   -3.443385    1.359659
H       2.784939   -2.387920    1.560935
C       1.211304   -3.762730    1.986979
H       0.420869   -3.156967    1.532124
H       1.220864   -3.558724    3.064064
H       0.937420   -4.814507    1.845352
C       3.706692   -4.253369    2.024216
H       3.550498   -5.334206    1.927317
H       3.751551   -4.025097    3.095714
H       4.680073   -4.010443    1.584772
C       2.408086   -1.576994   -3.431198
H       2.567949   -0.649851   -2.871952
C       1.029944   -1.463959   -4.108166
H       0.774800   -2.379616   -4.655068
H       1.022827   -0.633201   -4.822570
H       0.240134   -1.282032   -3.370299
C       3.536899   -1.672899   -4.474720
H       3.426089   -2.551951   -5.120451
H       4.517200   -1.732011   -3.989919
H       3.530323   -0.787352   -5.121291
C       2.477084    2.546101    1.046621
C       2.522935    3.640088    0.151390
C       2.487760    4.933608    0.685074
H       2.510119    5.788123    0.014511
C       2.428639    5.145622    2.060092
H       2.405870    6.158192    2.454866
C       2.403531    4.057615    2.927593
H       2.362918    4.230604    3.999596
C       2.432827    2.742783    2.444904
C       2.407304    1.578542    3.431194
H       2.567393    0.651158    2.872423
C       1.029077    1.465681    4.108016
H       0.773599    2.381712    4.654139
H       1.022038    0.635488    4.823076
H       0.239441    1.282972    3.370148
C       3.535918    1.675178    4.474879
H       4.516300    1.734406    3.990249
H       3.529484    0.789867    5.121773
H       3.424694    2.554442    5.120247
C       2.578971    3.442488   -1.360603
H       2.784847    2.386917   -1.561357
C       1.211471    3.761655   -1.988611
H       0.420719    3.156470   -1.533541
H       1.221374    3.556757   -3.065525
H       0.937821    4.813622   -1.847976
C       3.706862    4.252116   -2.025148
H       3.550594    5.333003   -1.928861
H       3.752161    4.023289   -3.096510
H       4.680075    4.009452   -1.585191
C      -3.751852   -0.638667    0.274820
C      -3.752189    0.638157   -0.274531
C      -5.139536    1.081223   -0.467320
C      -5.942208   -0.000627    0.000441
C      -5.139040   -1.082196    0.467996
C      -5.784588   -2.203593    0.955528
H      -5.237724   -3.063377    1.327777
C      -7.210411   -2.227010    0.967410
H      -7.705163   -3.114598    1.353302
C      -7.976125   -1.172364    0.509507
H      -9.061526   -1.230445    0.534976
C      -7.338985   -0.000835    0.000637
C      -7.976629    1.170514   -0.508019
H      -9.062055    1.228240   -0.533197
C      -7.211385    2.225425   -0.966099
H      -7.706535    3.112870   -1.351808
C      -5.785553    2.202453   -0.954611
H      -5.239032    3.062429   -1.326940
C      -2.477788    2.545977   -1.046706
C      -2.433776    2.742552   -2.445018
C      -2.404615    4.057346   -2.927805
H      -2.364133    4.230276   -3.999825
C      -2.429706    5.145415   -2.060371
H      -2.407058    6.157953   -2.455233
C      -2.488667    4.933503   -0.685335
H      -2.511073    5.788061   -0.014831
C      -2.523650    3.640014   -0.151548
C      -2.579506    3.442481    1.360462
H      -2.785330    2.386915    1.561292
C      -1.211946    3.761736    1.988319
H      -0.421194    3.156560    1.533230
H      -1.221746    3.556911    3.065249
H      -0.938351    4.813703    1.847578
C      -3.707332    4.252101    2.025129
H      -3.551070    5.332989    1.928845
H      -3.752515    4.023264    3.096494
H      -4.680593    4.009444    1.585279
C      -2.408378    1.578208   -3.431188
H      -2.568340    0.650882   -2.872283
C      -1.030265    1.465226   -4.108205
H      -0.774956    2.381040   -4.654771
H      -1.023272    0.634724   -4.822907
H      -0.240501    1.282892   -3.370384
C      -3.537193    1.674682   -4.474676
H      -4.517488    1.733720   -3.989852
H      -3.530728    0.789401   -5.121611
H      -3.426242    2.553998   -5.120021
C      -2.476916   -2.546055    1.046668
C      -2.523046   -3.640035    0.151409
C      -2.488097   -4.933558    0.685067
H      -2.510733   -5.788071    0.014514
C      -2.428832   -5.145602    2.060086
H      -2.406213   -6.158186    2.454834
C      -2.403339   -4.057624    2.927592
H      -2.362566   -4.230642    3.999585
C      -2.432482   -2.742767    2.444933
C      -2.406574   -1.578589    3.431289
H      -2.566780   -0.651146    2.872646
C      -1.028143   -1.465867    4.107718
H      -0.772592   -2.381928    4.653754
H      -1.020840   -0.635692    4.822795
H      -0.238688   -1.283201    3.369644
C      -3.534891   -1.675216    4.475289
H      -4.515417   -1.734264    3.990928
H      -3.528172   -0.789993    5.122302
H      -3.423604   -2.554574    5.120519
C      -2.579033   -3.442332   -1.360574
H      -2.785158   -2.386800   -1.561239
C      -1.211394   -3.761099   -1.988498
H      -0.420832   -3.155686   -1.533401
H      -1.221299   -3.556226   -3.065420
H      -0.937451   -4.812984   -1.847810
C      -3.706616   -4.252214   -2.025330
H      -3.549895   -5.333067   -1.929386
H      -3.752018   -4.023092   -3.096625
H      -4.679929   -4.010085   -1.585304
Ga      1.166348   -0.000001   -0.000047
Ga     -1.166355    0.000447    0.000038
N       2.522696    1.214712    0.522850
N       2.522855   -1.214715   -0.522556
N      -2.522461   -1.214683    0.522848
N      -2.523102    1.214616   -0.522874
114
6H
Na        1.088686   -1.203986    1.202890
Se       -0.567745   -0.933858   -3.156295
O         1.629615   -3.430175    0.532621
O         3.203033   -0.837154    2.471793
O         0.800609   -1.619662    3.661815
N        -1.458174   -0.084648    0.842055
H        -1.379300   -1.103422    0.849858
N         1.301911    0.789763   -0.127389
N        -0.447833   -2.058437   -0.529609
C        -1.100133    0.268586   -0.564754
C         0.211695    1.149963   -0.699755
C        -0.093914    2.295040   -1.579897
C        -1.474757    2.232344   -1.882436
C        -2.117657    1.104220   -1.331705
C        -3.458964    0.925339   -1.582634
H        -3.997848    0.064604   -1.205123
C        -4.148707    1.879983   -2.377593
H        -5.208246    1.727635   -2.565663
C        -3.517655    2.981419   -2.923211
H        -4.073790    3.687312   -3.535114
C        -2.130960    3.186784   -2.692220
C        -1.327125    4.241776   -3.201104
H        -1.780699    5.003324   -3.831322
C         0.025693    4.300404   -2.911503
H         0.622075    5.111159   -3.321166
C         0.666198    3.330954   -2.098942
H         1.729454    3.410093   -1.906990
C        -2.711021    0.280693    1.452112
C        -2.860337    1.541113    2.076161
C        -4.043340    1.822311    2.770078
H        -4.157377    2.791406    3.249022
C        -5.064170    0.885806    2.876512
H        -5.969345    1.117606    3.431828
C        -4.918820   -0.348718    2.252053
H        -5.726172   -1.071725    2.318598
C        -3.771127   -0.668865    1.516987
C        -1.765194    2.599624    2.054280
H        -0.941273    2.214330    1.449405
C        -1.214657    2.852289    3.471884
H        -0.414044    3.600799    3.451537
H        -0.808635    1.932175    3.908541
H        -1.996911    3.221746    4.145245
C        -2.244173    3.917088    1.414315
H        -2.634026    3.749754    0.405953
H        -1.416319    4.632481    1.345765
H        -3.038609    4.386057    2.007252
C        -3.710330   -2.020784    0.796599
H        -3.008752   -1.931225   -0.037761
C        -3.178136   -3.147814    1.705348
H        -3.179643   -4.105593    1.172396
H        -3.797973   -3.251868    2.604379
H        -2.146408   -2.958647    2.019891
C        -5.060062   -2.444431    0.184800
H        -4.912304   -3.314550   -0.464531
H        -5.503578   -1.643906   -0.417429
H        -5.791480   -2.731368    0.949253
C         2.562716    1.425872   -0.355577
C         3.023384    2.450280    0.506612
C         4.309436    2.968294    0.306017
H         4.663717    3.766203    0.953897
C         5.140236    2.488883   -0.701266
H         6.133546    2.907437   -0.840971
C         4.682185    1.467372   -1.528249
H         5.326611    1.087588   -2.316929
C         3.404000    0.914397   -1.378985
C         2.171167    3.016671    1.638006
H         1.237644    2.448571    1.670966
C         2.857327    2.843884    3.007022
H         3.104359    1.792238    3.184391
H         2.197838    3.187206    3.813560
H         3.785400    3.423990    3.071405
C         1.813756    4.495967    1.392113
H         1.263860    4.620725    0.454075
H         2.715006    5.118476    1.339011
H         1.190906    4.885704    2.206220
C         2.968174   -0.204715   -2.320990
H         1.936536   -0.478934   -2.098493
C         3.820851   -1.475217   -2.138079
H         3.753443   -1.857465   -1.112055
H         4.880067   -1.295250   -2.361947
H         3.462139   -2.265331   -2.807392
C         2.965587    0.248469   -3.792946
H         2.349678    1.143810   -3.923953
H         2.536646   -0.541571   -4.418133
H         3.976334    0.468806   -4.159783
C        -0.722108   -1.056277   -1.332414
C        -0.198664   -3.360493   -0.987251
C        -1.012556   -4.010892   -1.927401
H        -1.797189   -3.436573   -2.404981
C        -0.799181   -5.343740   -2.273847
H        -1.447581   -5.818880   -3.004952
C         0.239479   -6.060324   -1.684432
H         0.418750   -7.098367   -1.950488
C         1.066917   -5.439251   -0.745089
H         1.874781   -6.004136   -0.294700
C         0.846306   -4.105975   -0.396505
C         2.676171   -4.157596    1.159786
H         3.416356   -4.502142    0.427079
H         2.287220   -5.019100    1.716837
H         3.149444   -3.461139    1.852543
C         4.526160   -0.795464    1.940057
H         5.150314   -0.098333    2.514562
H         4.447644   -0.441928    0.912087
H         4.990664   -1.791937    1.958133
C         3.162391   -1.241567    3.833289
H         3.919614   -0.695412    4.416135
H         3.377421   -2.318400    3.918142
C         1.795887   -0.930744    4.406143
H         1.774249   -1.252557    5.459420
H         1.608870    0.153125    4.375427
C        -0.488981   -1.497913    4.259584
H        -0.474781   -1.886918    5.287444
H        -1.179905   -2.090464    3.661214
H        -0.825937   -0.453275    4.269567
79
8H
 Ga               0.000000    2.249877    0.003830
 N               -1.335376    0.612262    0.000627
 C               -0.722560   -0.568426   -0.001532
 C               -1.182281   -1.963717   -0.004280
 C                0.000000   -2.758616   -0.005843
 C                0.000000   -4.160674   -0.008771
 C               -1.276957   -4.793356   -0.010119
 H               -1.341366   -5.878562   -0.012351
 C               -2.430738   -4.029323   -0.008613
 H               -3.395901   -4.528530   -0.009695
 C               -2.407345   -2.606851   -0.005663
 H               -3.340283   -2.053524   -0.004537
 C               -2.757937    0.725233    0.001426
 C               -3.445560    0.823981    1.233918
 C               -4.834908    0.993492    1.206443
 H               -5.379561    1.066904    2.144146
 C               -5.530362    1.076719    0.003431
 H               -6.609133    1.209064    0.004214
 C               -4.835887    0.999543   -1.200539
 H               -5.381296    1.077599   -2.137419
 C               -3.446547    0.830128   -1.229986
 C               -2.716872    0.764487    2.574478
 H               -1.656727    0.581048    2.374656
 C               -3.217620   -0.397550    3.453866
 H               -2.636013   -0.451451    4.381955
 H               -3.119207   -1.357689    2.935714
 H               -4.270907   -0.271485    3.731571
 C               -2.813439    2.107602    3.324586
 H               -2.244489    2.065498    4.261326
 H               -3.852509    2.351983    3.576044
 H               -2.414559    2.930333    2.720686
 C               -2.718963    0.777184   -2.571440
 H               -1.658632    0.592946   -2.373357
 C               -2.816440    2.123801   -3.315044
 H               -2.417155    2.943712   -2.707585
 H               -3.855794    2.369183   -3.564357
 H               -2.248354    2.086281   -4.252499
 C               -3.220296   -0.380800   -3.455846
 H               -2.639446   -0.430377   -4.384655
 H               -4.273824   -0.253557   -3.732082
 H               -3.121378   -1.343310   -2.942207
 N                1.335376    0.612262    0.000627
 C                0.722560   -0.568426   -0.001532
 C                1.182280   -1.963717   -0.004280
 C                1.276956   -4.793357   -0.010119
 H                1.341365   -5.878562   -0.012351
 C                2.430737   -4.029323   -0.008613
 H                3.395901   -4.528531   -0.009695
 C                2.407345   -2.606851   -0.005663
 H                3.340283   -2.053525   -0.004537
 C                2.757937    0.725233    0.001426
 C                3.445560    0.823981    1.233918
 C                4.834909    0.993491    1.206443
 H                5.379561    1.066904    2.144146
 C                5.530362    1.076719    0.003431
 H                6.609133    1.209064    0.004214
 C                4.835887    0.999543   -1.200539
 H                5.381297    1.077599   -2.137419
 C                3.446548    0.830128   -1.229986
 C                2.716872    0.764487    2.574478
 H                1.656727    0.581047    2.374656
 C                3.217621   -0.397550    3.453867
 H                2.636013   -0.451451    4.381956
 H                3.119208   -1.357689    2.935714
 H                4.270907   -0.271485    3.731571
 C                2.813439    2.107602    3.324585
 H                2.244489    2.065498    4.261325
 H                3.852509    2.351983    3.576043
 H                2.414559    2.930333    2.720685
 C                2.718963    0.777184   -2.571440
 H                1.658632    0.592945   -2.373357
 C                2.816440    2.123801   -3.315044
 H                2.417155    2.943712   -2.707584
 H                3.855794    2.369183   -3.564357
 H                2.248354    2.086281   -4.252499
 C                3.220296   -0.380800   -3.455846
 H                2.639447   -0.430377   -4.384655
 H                4.273825   -0.253557   -3.732082
 H                3.121378   -1.343310   -2.942207
16
butadiene_s-cis
C       -1.467336   -1.254793    0.000000
C       -0.232692   -0.723662    0.000000
C        0.000000    0.759792    0.000000
C       -1.012687    1.643602    0.000000
C        0.935448   -1.705806    0.000000
H        1.918725   -1.235954    0.000000
H        0.891866   -2.355111    0.882097
C        1.412420    1.337808    0.000000
H        2.205120    0.590061    0.000000
H        1.569096    1.969322   -0.882123
H        0.891866   -2.355111   -0.882097
H        1.569096    1.969322    0.882123
H       -2.374917   -0.661162    0.000000
H       -1.607392   -2.332742    0.000000
H       -2.058659    1.357107    0.000000
H       -0.815719    2.712627    0.000000
114
2TS
Na       -0.872398   -1.191753    1.164724
N         1.328543   -0.669928    0.562733
N        -1.037906    1.131735    0.332335
H        -1.623478    0.651320   -0.351271
C         1.374359    0.487007   -0.078186
C         0.252082    1.371159   -0.260788
C         0.683973    2.570056   -0.941208
C         2.065237    2.386515   -1.251365
C         2.539740    1.152869   -0.750629
C         3.874605    0.836819   -0.938533
H         4.303433   -0.088783   -0.573102
C         4.701192    1.759175   -1.635981
H         5.747911    1.505726   -1.784483
C         4.221069    2.963093   -2.123674
H         4.889763    3.642341   -2.648265
C         2.858423    3.322232   -1.935796
C         2.219374    4.528968   -2.346878
H         2.782632    5.290463   -2.880228
C         0.880290    4.716537   -2.055605
H         0.397851    5.639711   -2.369185
C         0.093978    3.757114   -1.359583
H        -0.948450    3.978293   -1.154426
C         2.461724   -1.509662    0.694277
C         3.239858   -1.463429    1.883816
C         4.295760   -2.367662    2.047445
H         4.895221   -2.322473    2.954139
C         4.598329   -3.319223    1.077388
H         5.425466   -4.009813    1.221367
C         3.826632   -3.372614   -0.080135
H         4.057429   -4.114237   -0.841738
C         2.760982   -2.489695   -0.294232
C         2.952845   -0.447908    2.984995
H         2.082898    0.133183    2.668967
C         4.121863    0.536780    3.179687
H         4.356142    1.058239    2.245765
H         5.031138    0.022390    3.514612
H         3.870531    1.290536    3.936752
C         2.582026   -1.136288    4.312712
H         2.332056   -0.390473    5.078172
H         3.408692   -1.743490    4.701654
H         1.715149   -1.792841    4.176831
C         1.953175   -2.600138   -1.583748
H         1.172419   -1.841548   -1.539300
C         2.801989   -2.303661   -2.835076
H         3.269740   -1.317349   -2.767743
H         2.172205   -2.310762   -3.731804
H         3.594537   -3.050669   -2.969313
C         1.253879   -3.967406   -1.715468
H         0.634948   -3.994850   -2.620232
H         1.976964   -4.789939   -1.779885
H         0.599981   -4.167721   -0.857680
C        -1.774106    2.177126    0.970868
C        -3.122855    2.416592    0.572020
C        -3.845940    3.424724    1.219556
H        -4.869724    3.621105    0.918199
C        -3.282976    4.194123    2.234237
H        -3.859561    4.981526    2.712224
C        -1.977631    3.931476    2.631454
H        -1.539667    4.514401    3.437740
C        -1.209578    2.922931    2.036859
C        -3.785787    1.624324   -0.563937
H        -3.439469    0.583600   -0.517340
C        -5.318859    1.539559   -0.450277
H        -5.637476    1.197175    0.541312
H        -5.703788    0.833645   -1.195079
H        -5.801880    2.504095   -0.643973
C        -3.399711    2.179805   -1.952003
H        -2.319898    2.173499   -2.124876
H        -3.749340    3.214366   -2.054903
H        -3.867081    1.584525   -2.745883
C         0.187072    2.658378    2.600392
H         0.635918    1.841187    2.035002
C         1.114628    3.880547    2.452385
H         1.185910    4.197814    1.408424
H         2.123851    3.636845    2.805730
H         0.753863    4.732470    3.042173
C         0.124008    2.205801    4.073074
H        -0.458820    1.283254    4.179076
H         1.132876    2.008829    4.455149
H        -0.331871    2.967192    4.717329
O        -0.396148   -2.956860    2.752052
C         0.333797   -4.127192    2.386226
H         0.837677   -4.555211    3.263142
H         1.082569   -3.819815    1.655771
H        -0.331576   -4.884830    1.947252
C        -1.373142   -3.196375    3.751559
H        -0.928482   -3.738462    4.600501
H        -2.190914   -3.813430    3.346034
C        -1.908598   -1.869235    4.251142
O        -2.458108   -1.140716    3.158443
H        -2.683870   -2.063486    5.008567
H        -1.104210   -1.286345    4.722661
C        -3.232166   -0.015052    3.579323
H        -4.106242   -0.347546    4.157212
H        -3.556655    0.510003    2.680424
H        -2.634141    0.671116    4.189768
C        -0.422216   -0.079928   -2.472100
Se        0.569356    0.627644   -3.676139
O        -2.837776   -2.212609   -0.188810
C        -2.869029   -2.544809   -1.529151
C        -3.856079   -2.776317    0.640394
N        -1.243498   -0.768401   -1.850510
C        -2.038165   -1.798525   -2.393152
C        -2.027558   -2.106952   -3.759758
H        -1.382509   -1.525081   -4.411169
C        -2.824418   -3.129430   -4.270103
H        -2.802742   -3.350059   -5.333307
C        -3.644927   -3.858214   -3.412640
H        -4.272464   -4.657554   -3.796126
C        -3.667735   -3.567365   -2.045758
H        -4.308876   -4.146790   -1.392603
H        -3.738853   -3.863605    0.731419
H        -4.851270   -2.551379    0.239527
H        -3.730353   -2.313071    1.618094
96
1H_DME
 Na         0.252769   -1.862680    0.163727
 N         -1.343693   -0.212273    0.168475
 N          1.544121    0.210379    0.610975
 H          1.654898    0.166814    1.619122
 C         -0.781823    1.003192    0.144271
 C          0.601050    1.256991    0.278565
 C          0.868868    2.673421    0.169329
 C         -0.398168    3.302498   -0.050361
 C         -1.434965    2.343435   -0.072409
 C         -2.729644    2.781775   -0.290968
 H         -3.570591    2.097808   -0.321514
 C         -2.955664    4.174232   -0.473553
 H         -3.974123    4.515978   -0.641378
 C         -1.927175    5.101213   -0.440702
 H         -2.143773    6.158297   -0.580960
 C         -0.585731    4.678679   -0.226233
 C          0.583241    5.502109   -0.173864
 H          0.499901    6.578145   -0.303388
 C          1.812597    4.909084    0.036113
 H          2.701035    5.536460    0.070131
 C          1.983451    3.503031    0.205878
 H          2.985198    3.107208    0.346182
 C         -2.739227   -0.401751    0.173400
 C         -3.403474   -0.827339   -1.011944
 C         -4.763698   -1.155675   -0.958459
 H         -5.268062   -1.478252   -1.867170
 C         -5.486472   -1.069426    0.228585
 H         -6.542704   -1.325681    0.250598
 C         -4.839018   -0.643516    1.386661
 H         -5.402651   -0.573552    2.314712
 C         -3.480848   -0.306542    1.386598
 C         -2.661434   -0.915462   -2.342665
 H         -1.636365   -0.580531   -2.156864
 C         -3.265443    0.026588   -3.401857
 H         -3.278440    1.061303   -3.043613
 H         -4.295054   -0.255160   -3.654460
 H         -2.677062   -0.005344   -4.327600
 C         -2.590860   -2.361823   -2.871342
 H         -2.027192   -2.404118   -3.812360
 H         -3.591353   -2.766751   -3.067617
 H         -2.099150   -3.026767   -2.150771
 C         -2.819050    0.130063    2.692057
 H         -1.788014    0.407974    2.459747
 C         -3.499622    1.366433    3.309577
 H         -3.509929    2.202525    2.603343
 H         -2.962216    1.689030    4.209941
 H         -4.536088    1.156904    3.601538
 C         -2.763004   -1.025354    3.711257
 H         -2.254952   -0.708677    4.631037
 H         -3.768055   -1.367302    3.987209
 H         -2.219672   -1.887376    3.304543
 C          2.832870    0.140438   -0.006063
 C          3.987404   -0.007035    0.818137
 C          5.242784   -0.094392    0.206513
 H          6.129668   -0.196991    0.823329
 C          5.386629   -0.042710   -1.177801
 H          6.373063   -0.095640   -1.630261
 C          4.249432    0.063565   -1.969912
 H          4.355320    0.078703   -3.051626
 C          2.964355    0.133075   -1.418261
 C          3.883807   -0.047265    2.348953
 H          2.973057   -0.602290    2.621675
 C          5.031367   -0.811415    3.032333
 H          5.170819   -1.808805    2.600407
 H          4.811812   -0.929683    4.099343
 H          5.983313   -0.273903    2.958241
 C          3.767106    1.370528    2.949342
 H          2.928662    1.933283    2.528003
 H          4.681131    1.940865    2.745822
 H          3.634124    1.321441    4.036993
 C          1.768492    0.150760   -2.372140
 H          0.853384    0.200077   -1.779034
 C          1.767813    1.400112   -3.273745
 H          1.772125    2.312633   -2.671017
 H          0.873409    1.413013   -3.907966
 H          2.644134    1.421320   -3.933387
 C          1.706663   -1.136571   -3.220946
 H          1.669883   -2.036238   -2.591669
 H          0.811412   -1.133341   -3.854295
 H          2.578370   -1.235682   -3.878869
 O         -0.916611   -3.933577    0.265093
 C         -2.223223   -4.055597    0.832674
 H         -2.731611   -4.942416    0.430775
 H         -2.775757   -3.156725    0.559493
 H         -2.166358   -4.137030    1.926950
 C         -0.076782   -5.038282    0.565065
 H         -0.567709   -5.982403    0.282742
 H          0.132808   -5.071429    1.645954
 C          1.214242   -4.904842   -0.215664
 O          1.843186   -3.672662    0.122603
 H          1.871435   -5.749581    0.039669
 H          1.014348   -4.939329   -1.297678
 C          3.187900   -3.595287   -0.357341
 H          3.797856   -4.390828    0.091941
 H          3.581123   -2.620587   -0.068129
 H          3.220067   -3.690349   -1.450991
79
4H
 Ga            0.000027   -2.213893   -0.001714
 N            -1.321028   -0.660322   -0.000104
 N             1.321046   -0.660270   -0.000293
 C            -0.697011    0.566530    0.000866
 C             0.697006    0.566544    0.000777
 C             1.174954    1.954532    0.001846
 C            -0.000027    2.770694    0.002566
 C            -1.174988    1.954488    0.002010
 C            -2.398099    2.604218    0.002731
 H            -3.334263    2.054294    0.002353
 C            -2.425928    4.032736    0.003980
 H            -3.396759    4.525215    0.004523
 C            -1.280580    4.803242    0.004525
 H            -1.344801    5.889629    0.005473
 C            -0.000044    4.162463    0.003829
 C             1.280476    4.803266    0.004326
 H             1.344670    5.889656    0.005272
 C             2.425849    4.032794    0.003603
 H             3.396662    4.525306    0.003997
 C             2.398051    2.604279    0.002370
 H             3.334223    2.054367    0.001857
 C            -2.730027   -0.759060   -0.000672
 C            -3.438996   -0.851904    1.225988
 C            -4.827186   -1.030151    1.200368
 H            -5.371484   -1.105414    2.139829
 C            -5.524488   -1.117881   -0.002038
 H            -6.603532   -1.258557   -0.002541
 C            -4.826402   -1.027224   -1.203765
 H            -5.370039   -1.100391   -2.143779
 C            -3.438193   -0.848911   -1.228031
 C            -2.711504   -0.764733    2.564232
 H            -1.657541   -0.571931    2.346910
 C            -2.782975   -2.096405    3.335226
 H            -2.356151   -2.912805    2.742546
 H            -3.818731   -2.363479    3.584023
 H            -2.220291   -2.028555    4.275737
 C            -3.225527    0.404262    3.425998
 H            -3.135638    1.354890    2.889168
 H            -2.642939    0.481647    4.353209
 H            -4.278646    0.273015    3.707803
 C            -2.709869   -0.758591   -2.565602
 H            -1.656023   -0.566308   -2.347234
 C            -2.780860   -2.088352   -3.339910
 H            -2.354413   -2.906240   -2.749014
 H            -2.217557   -2.018130   -4.279876
 H            -3.816460   -2.354807   -3.590073
 C            -3.223304    0.412511   -3.424898
 H            -3.133539    1.361854   -2.885780
 H            -4.276281    0.282089   -3.707588
 H            -2.640198    0.491960   -4.351611
 C             2.730028   -0.759022   -0.000547
 C             3.438792   -0.851618    1.226251
 C             4.827003   -1.029790    1.200905
 H             5.371128   -1.104873    2.140483
 C             5.524518   -1.117686   -0.001351
 H             6.603577   -1.258249   -0.001656
 C             4.826630   -1.027318   -1.203230
 H             5.370466   -1.100562   -2.143123
 C             3.438428   -0.849100   -1.227770
 C             2.711106   -0.764231    2.564379
 H             1.657146   -0.571580    2.346889
 C             2.782676   -2.095661    3.335731
 H             2.356078   -2.912308    2.743224
 H             2.219845   -2.027648    4.276141
 H             3.818441   -2.362502    3.584762
 C             3.224882    0.405091    3.425890
 H             3.134950    1.355531    2.888740
 H             4.277966    0.274054    3.707888
 H             2.642145    0.482689    4.352990
 C             2.710280   -0.759159   -2.565459
 H             1.656420   -0.566766   -2.347261
 C             2.781318   -2.089246   -3.339245
 H             2.354695   -2.906863   -2.748107
 H             3.816965   -2.355844   -3.589063
 H             2.218217   -2.019369   -4.279361
 C             3.223844    0.411562   -3.425162
 H             2.640758    0.490726   -4.351910
 H             4.276807    0.280927   -3.707806
 H             3.134185    1.361131   -2.886418
95
9H
Ga       0.000874   -1.385946    0.000094
N       -1.330288    0.064509   -0.308707
N        1.330249    0.066072    0.308977
C       -0.683153    1.276878   -0.134948
C        0.681642    1.277690    0.135174
C        1.139968    2.666782    0.263603
C       -0.002102    3.482081    0.000269
C       -1.143152    2.665445   -0.263256
C       -2.328126    3.307939   -0.572630
H       -3.236666    2.752648   -0.786714
C       -2.355128    4.736487   -0.597060
H       -3.296140    5.227094   -0.838888
C       -1.246296    5.510049   -0.314825
H       -1.312779    6.596139   -0.331011
C       -0.002956    4.874097    0.000207
C        1.239639    5.511607    0.315082
H        1.304801    6.597776    0.331293
C        2.349434    4.739372    0.597158
H        3.289904    5.231082    0.838856
C        2.324196    3.310784    0.572703
H        3.233530    2.756707    0.786541
C       -2.698027   -0.092322   -0.007982
C       -3.259446    0.282500    1.250190
C       -4.627116    0.082306    1.468886
H       -5.053780    0.370747    2.427513
C       -5.447875   -0.512360    0.513430
H       -6.506102   -0.666377    0.713682
C       -4.888671   -0.921700   -0.693688
H       -5.519462   -1.401634   -1.439515
C       -3.533664   -0.721011   -0.974180
C       -2.411367    0.814163    2.409701
H       -1.396674    0.987496    2.047224
C       -2.301173   -0.227202    3.542069
H       -1.874389   -1.164645    3.176360
H       -3.281618   -0.449016    3.983598
H       -1.652331    0.152148    4.342745
C       -2.930233    2.154962    2.963787
H       -2.983121    2.915077    2.178905
H       -2.259476    2.525238    3.749572
H       -3.929027    2.052350    3.407844
C       -2.968012   -1.188170   -2.311688
H       -1.940481   -0.818071   -2.376054
C       -2.932967   -2.727540   -2.394649
H       -2.385041   -3.167066   -1.553984
H       -2.447957   -3.055468   -3.323680
H       -3.948829   -3.145513   -2.383903
C       -3.731788   -0.595775   -3.511369
H       -3.737174    0.499557   -3.472222
H       -4.775418   -0.934282   -3.544005
H       -3.258576   -0.898960   -4.454492
C        2.698104   -0.089034    0.007624
C        3.534985   -0.716349    0.973620
C        4.890103   -0.915458    0.692518
H        5.521868   -1.394363    1.438182
C        5.448159   -0.505874   -0.515048
H        6.506460   -0.658701   -0.715826
C        4.626180    0.087470   -1.470281
H        5.051997    0.376077   -2.429246
C        3.258377    0.286082   -1.250946
C        2.970531   -1.183752    2.311570
H        1.942424   -0.815339    2.376046
C        2.937893   -2.723157    2.395223
H        2.390383   -3.163700    1.554816
H        2.453527   -3.051406    3.324477
H        3.954327   -3.139682    2.384433
C        3.733793   -0.589413    3.510587
H        3.736604    0.505916    3.471194
H        4.778230   -0.925470    3.542427
H        3.262019   -0.893492    4.454137
C        2.409112    0.816553   -2.410111
H        1.394355    0.988617   -2.047228
C        2.299712   -0.224929   -3.542471
H        1.874353   -1.162950   -3.176534
H        3.280198   -0.445438   -3.984561
H        1.649927    0.153646   -4.342745
C        2.926108    2.158015   -2.964371
H        2.254760    2.527383   -3.750078
H        3.924989    2.056665   -3.408534
H        2.978103    2.918206   -2.179514
C       -0.675085   -2.783577    1.282645
H       -0.277954   -2.751678    2.308728
H       -1.771043   -2.725412    1.390298
C       -0.306833   -4.093169    0.604947
C        0.312189   -4.093107   -0.603214
C        0.678767   -2.783400   -1.281622
H        0.281862   -2.752589   -2.307807
H        1.774700   -2.723783   -1.388949
C       -0.697654   -5.336518    1.373663
H       -0.434150   -6.278866    0.883704
H       -1.782603   -5.347096    1.555706
H       -0.224976   -5.335277    2.367081
C        0.704586   -5.336343   -1.371288
H        0.442254   -6.278766   -0.880841
H        1.789549   -5.345646   -1.553298
H        0.231929   -5.336220   -2.364714
118
10H
Mg       0.037557   -1.268113    0.059573
N        1.388313    0.289426   -0.069863
C        2.707821    0.460259   -0.553871
C        3.831621    0.103414    0.254199
C        5.128585    0.267079   -0.249062
H        5.980498    0.012033    0.375695
C        5.357953    0.771035   -1.526901
H        6.372980    0.900590   -1.894213
C        4.268522    1.106032   -2.323664
H        4.443120    1.493829   -3.324997
C        2.951961    0.953260   -1.872027
C        3.648325   -0.389757    1.688607
H        2.668696   -0.875715    1.731456
C        3.620950    0.784262    2.689444
H        2.839376    1.506541    2.441069
H        4.579774    1.317499    2.682333
H        3.449766    0.422162    3.712689
C        4.709028   -1.412150    2.140110
H        4.846259   -2.221429    1.413286
H        4.419978   -1.859320    3.099893
H        5.688799   -0.944879    2.293595
C        1.811920    1.313869   -2.822728
H        0.877360    1.034049   -2.329882
C        1.756923    2.828009   -3.106495
H        1.658513    3.401181   -2.180807
H        0.902005    3.068513   -3.751067
H        2.665595    3.167345   -3.620256
C        1.889841    0.531446   -4.149573
H        1.906729   -0.553012   -3.984771
H        2.787612    0.788199   -4.724698
H        1.020568    0.759929   -4.777915
C        0.620440    1.426087    0.203037
C        1.045439    2.790782    0.587671
C        2.238700    3.490569    0.665293
H        3.186547    3.038786    0.391641
C        2.224501    4.847372    1.112090
H        3.172681    5.377799    1.165816
C        1.064545    5.500640    1.476532
H        1.096429    6.532000    1.820535
C       -0.185191    4.810192    1.401458
C       -1.472630    5.321526    1.756758
H       -1.570402    6.341813    2.120694
C       -2.583451    4.509589    1.641183
H       -3.559812    4.903359    1.915219
C       -2.508788    3.164871    1.165565
H       -3.421240    2.583074    1.078117
C       -1.276670    2.643785    0.808677
C       -0.141409    3.491554    0.950826
C       -0.773128    1.355466    0.298294
N       -1.467351    0.162158    0.081099
C       -2.812554    0.214114   -0.338065
C       -3.234193    0.928580   -1.508640
C       -4.578373    0.883086   -1.898534
H       -4.882850    1.427214   -2.789898
C       -5.531978    0.151644   -1.197593
H       -6.567797    0.130290   -1.526616
C       -5.131647   -0.545045   -0.061598
H       -5.874954   -1.097952    0.508590
C       -3.805346   -0.524079    0.383173
C       -2.270036    1.709204   -2.407433
H       -1.281253    1.687876   -1.947214
C       -2.146053    1.067054   -3.805094
H       -1.773504    0.038055   -3.749540
H       -1.446484    1.639251   -4.427293
H       -3.110480    1.044869   -4.327359
C       -2.671019    3.191452   -2.550084
H       -2.755249    3.674892   -1.573329
H       -3.630903    3.302755   -3.070029
H       -1.916651    3.734017   -3.133223
C       -3.468255   -1.212407    1.702803
H       -2.380926   -1.298113    1.743638
C       -3.907072   -0.336644    2.895317
H       -3.441954    0.653561    2.847394
H       -3.632353   -0.799831    3.853653
H       -4.994694   -0.193717    2.895764
C       -4.057729   -2.627759    1.837635
H       -3.765801   -3.267625    0.996211
H       -5.153144   -2.619713    1.877637
H       -3.710762   -3.103716    2.764796
O        1.560588   -2.831463   -0.391855
C        2.317879   -3.734713    0.453870
H        1.635451   -4.492142    0.854920
H        2.726355   -3.152203    1.282002
C        3.410339   -4.339470   -0.437312
H        3.079585   -5.298575   -0.852860
H        4.336673   -4.516050    0.116719
C        3.564115   -3.293867   -1.553632
H        4.200790   -2.464509   -1.231227
H        3.975515   -3.711703   -2.477005
C        2.131573   -2.803413   -1.727495
H        2.063436   -1.777313   -2.090021
H        1.542911   -3.467230   -2.375902
O       -1.139771   -2.766582   -1.044895
C       -1.954917   -2.469396   -2.218506
H       -1.298048   -2.448675   -3.098034
H       -2.403793   -1.490535   -2.065935
C       -2.957305   -3.613077   -2.290225
H       -3.362753   -3.746996   -3.297183
H       -3.790048   -3.418692   -1.606053
C       -2.115294   -4.806857   -1.814458
H       -1.504285   -5.194798   -2.637776
H       -2.715084   -5.633716   -1.423103
C       -1.226113   -4.182226   -0.732964
H       -1.672426   -4.278328    0.262937
H       -0.214509   -4.594080   -0.710713
O        0.069279   -1.822087    2.142901
C        0.072240   -0.655168    3.037258
H       -0.890661   -0.149331    2.934363
H        0.861301    0.008843    2.688981
C        0.281282   -1.243167    4.425509
H        1.345518   -1.429423    4.611578
H       -0.091655   -0.580095    5.211106
C       -0.496467   -2.565784    4.337230
H       -0.177911   -3.308301    5.074795
H       -1.567905   -2.386043    4.477480
C       -0.214427   -3.025514    2.903040
H        0.667334   -3.673674    2.851362
H       -1.062766   -3.540000    2.442473
119
11H
Mg       0.911973   -0.969969    0.307916
Se      -0.424915    1.639291   -3.334999
O        1.456144   -2.849039   -1.127114
N        0.717892    1.041935    0.647231
N       -1.466005   -0.695107    0.107235
N        0.909195   -0.325888   -1.724566
N        0.402103   -2.612199    1.868050
N        3.087572   -1.140672    1.035681
C       -0.228735    1.367581   -0.417479
C       -1.548982    0.549004   -0.216597
C       -2.706671    1.430304   -0.446630
C       -2.191288    2.743754   -0.551720
C       -0.779192    2.797226   -0.505297
C       -0.182497    4.038752   -0.548667
H        0.891967    4.156189   -0.508749
C       -0.993039    5.201529   -0.662212
H       -0.499744    6.169635   -0.696740
C       -2.369456    5.142680   -0.749153
H       -2.957654    6.051100   -0.854251
C       -3.019432    3.880985   -0.697241
C       -4.415747    3.640198   -0.781459
H       -5.095496    4.480621   -0.903841
C       -4.917564    2.350390   -0.718550
H       -5.989596    2.191505   -0.799047
C       -4.075516    1.225419   -0.541894
H       -4.510244    0.235070   -0.485449
C        1.517481    2.073250    1.196732
C        1.160569    2.617021    2.471243
C        1.946873    3.609760    3.067326
H        1.652979    4.012441    4.034853
C        3.078298    4.112478    2.434949
H        3.669460    4.899087    2.898122
C        3.444571    3.587343    1.199909
H        4.335357    3.971641    0.708581
C        2.710650    2.569386    0.574453
C       -0.092961    2.150054    3.202503
H       -0.558218    1.404590    2.552842
C        0.239533    1.465009    4.541819
H       -0.673207    1.106966    5.035640
H        0.743135    2.149920    5.235410
H        0.900483    0.600413    4.396510
C       -1.100054    3.296004    3.414815
H       -1.363782    3.766692    2.462610
H       -0.694599    4.075582    4.072021
H       -2.022081    2.920824    3.877580
C        3.252920    2.020143   -0.747325
H        2.719856    1.090007   -0.949928
C        4.757342    1.684343   -0.662184
H        4.995754    1.083455    0.220893
H        5.378233    2.587854   -0.621753
H        5.065077    1.123413   -1.553183
C        3.021367    2.963290   -1.951635
H        3.614324    2.621742   -2.809938
H        3.337454    3.988412   -1.719069
H        1.979042    2.976793   -2.279575
C       -2.643407   -1.503099    0.217457
C       -3.378312   -1.560446    1.427208
C       -4.489386   -2.413121    1.483654
H       -5.071607   -2.461932    2.400457
C       -4.870393   -3.189197    0.393597
H       -5.741594   -3.835966    0.460054
C       -4.128136   -3.131138   -0.784043
H       -4.428980   -3.737855   -1.633475
C       -3.005382   -2.303145   -0.897866
C       -3.026492   -0.717372    2.653041
H       -2.103699   -0.174277    2.432564
C       -2.764501   -1.581944    3.901320
H       -1.977805   -2.320700    3.726988
H       -3.666119   -2.122168    4.214527
H       -2.454349   -0.947657    4.740357
C       -4.119814    0.324245    2.967709
H       -4.301820    0.988476    2.119369
H       -3.820441    0.941492    3.823397
H       -5.068199   -0.163189    3.226077
C       -2.211012   -2.246077   -2.202111
H       -1.229709   -1.829824   -1.966033
C       -1.977836   -3.634885   -2.824316
H       -1.281374   -3.550324   -3.665375
H       -2.903913   -4.077736   -3.210106
H       -1.549886   -4.339637   -2.099763
C       -2.854524   -1.297314   -3.235868
H       -2.975432   -0.286259   -2.840223
H       -3.838650   -1.671528   -3.546952
H       -2.212167   -1.214142   -4.118815
C        0.219588    0.803944   -1.848521
C        1.435377   -1.099620   -2.758776
C        1.768950   -0.662594   -4.055530
H        1.540549    0.359100   -4.324293
C        2.332710   -1.529394   -4.992010
H        2.571421   -1.153038   -5.983205
C        2.586896   -2.857536   -4.668311
H        3.011916   -3.540750   -5.398177
C        2.290130   -3.320602   -3.381687
H        2.490678   -4.356158   -3.135815
C        1.739485   -2.450633   -2.444221
C        1.744110   -4.208527   -0.805238
H        1.117277   -4.886817   -1.395052
H        1.527277   -4.331702    0.252938
H        2.799472   -4.444105   -0.986062
C        0.969479   -2.698109    3.085140
H        1.684417   -1.923458    3.337502
C        0.685654   -3.716660    3.991015
H        1.178209   -3.730273    4.957827
C       -0.232487   -4.701363    3.627820
H       -0.474950   -5.512408    4.308625
C       -0.839969   -4.614655    2.376952
H       -1.574593   -5.342710    2.049511
C       -0.498183   -3.557489    1.536089
H       -0.957624   -3.460269    0.559790
C        3.432656   -0.452168    2.141037
H        2.656321    0.163051    2.584167
C        4.714722   -0.482336    2.685804
H        4.932028    0.095130    3.578312
C        5.696048   -1.242433    2.052054
H        6.706836   -1.285573    2.447931
C        5.358016   -1.928451    0.886338
H        6.091774   -2.513321    0.341076
C        4.049444   -1.848036    0.416658
H        3.753808   -2.352342   -0.495780
156
13H
Se   	 1.070528   -0.276918	 2.490660
Se   	-1.070610   -0.276690	-2.490574
Mg   	-2.402945   -1.056007	-0.490638
Mg   	 2.402980   -1.055920	 0.490685
O    	 1.926667   -3.225426	 0.253012
O    	-1.926415   -3.225454	-0.253345
N    	 1.360947   -1.213273	-1.298666
N    	-1.361023   -1.213478	 1.298733
N    	-3.440567    0.534940	 0.492748
N    	 3.440483    0.535107	-0.492676
N    	-4.166038   -1.920576	-1.650719
N    	 4.166085   -1.920511	 1.650769
C    	-0.704688   -0.108268	 1.704647
C    	 0.704604   -0.108050	-1.704547
C    	 1.284607    1.167567	-1.553570
C    	-1.284703    1.167355	 1.553709
C    	 2.678517    1.389675	-1.160595
C    	-1.613381   -3.571240	 1.056885
C    	 4.853095    0.728030	-0.433293
C    	 3.044562    2.775632	-1.578189
C    	-4.853167    0.727940	 0.433311
C    	 0.754747    2.476714	-1.999448
C    	-0.754823    2.476497	 1.999574
C    	-3.044621    2.775460	 1.578266
C    	-1.373839   -5.120656	 2.886962
H    	-1.424214   -6.134933	 3.272531
C    	-1.258192   -2.470392	 1.875286
C    	 1.848732    3.385060	-2.018850
C    	-0.981952   -2.750376	 3.227788
H    	-0.728234   -1.928469	 3.884919
C    	-1.680526   -4.872387	 1.543004
H    	-1.973998   -5.689105	 0.891987
C    	-1.848791    3.384869	 2.018939
C    	 4.212417    3.526866	-1.576600
H    	 5.163730    3.115547	-1.264933
C    	 1.613687   -3.571031	-1.057276
C    	 6.862298    1.311839	 0.785226
H    	 7.345364    1.685368	 1.683529
C    	 7.033886    0.475369	-1.463022
H    	 7.647672    0.192597	-2.314846
C    	 1.258306   -2.470085	-1.875466
C    	-1.028179   -4.055623	 3.718784
H    	-0.811718   -4.234773	 4.769052
C    	-2.678596    1.389488	 1.160687
C    	 5.641989    0.347414	-1.552037
C    	 4.645868    1.597746	 1.980774
H    	 3.674571    1.096474	 1.914709
C    	 0.589434    4.341779	 2.784673
H    	 1.572815    4.705217	 3.073464
C    	 0.982067   -2.749871	-3.228009
H    	 0.728176   -1.927890	-3.884983
C    	 1.766331    4.730552	-2.429256
C    	 0.475024    2.978676	 2.392140
H    	 1.350484    2.346422	 2.418324
C    	-1.766372    4.730365	 2.429335
C    	-5.028053   -0.202812	 2.840702
H    	-3.942126   -0.202446	 2.728137
C    	-0.483728    5.207301	 2.819363
H    	-0.358586    6.241143	 3.131675
C    	 5.329416   -2.262691	 1.067848
H    	 5.438312   -2.004567	 0.020096
C    	 7.646014    0.961330	-0.311285
H    	 8.727467    1.062690	-0.266041
C    	-4.212466    3.526717	 1.576658
H    	-5.163789    3.115415	 1.264997
C    	 4.012309   -2.196535	 2.960583
H    	 3.061252   -1.899381	 3.395200
C    	-5.642134    0.347236	 1.551971
C    	 1.028491   -4.055023	-3.719239
H    	 0.812017   -4.234018	-4.769532
C    	 5.466924    1.195119	 0.757330
C    	-7.034011    0.475479	 1.462998
H    	-7.647831    0.192701	 2.314795
C    	-5.466931    1.195222	-0.757277
C    	-0.475105    2.978910	-2.391978
H    	-1.350575    2.346665	-2.418127
C    	 2.975664    5.472424	-2.412084
H    	 2.970276    6.513954	-2.726290
C    	 4.157318    4.877491	-2.003207
H    	 5.075914    5.458492	-2.003538
C    	 5.027802   -0.202303	-2.840869
H    	 3.941831   -0.200685	-2.728778
C    	 1.374345   -5.120155	-2.887625
H    	 1.424871   -6.134352	-3.273378
C    	 1.951853   -4.256460	 1.243981
H    	 2.873540   -4.845573	 1.170554
H    	 1.077296   -4.901499	 1.136979
H    	 1.898775   -3.751251	 2.206528
C    	-7.646056    0.961722	 0.311342
H    	-8.727489    1.063308	 0.266113
C    	 4.993985   -2.825881	 3.721116
H    	 4.815426   -3.021739	 4.773459
C    	-4.645839    1.597789	-1.980718
H    	-3.674530    1.096548	-1.914587
C    	-1.951527   -4.256344	-1.244469
H    	-2.873081   -4.845660	-1.170992
H    	-1.076816   -4.901213	-1.137695
H    	-1.898708   -3.750978	-2.206946
C    	-4.157347    4.877346	 2.003246
H    	-5.075932    5.458364	 2.003557
C    	-5.329180   -2.262998	-1.067566
H    	-5.437880   -2.004974	-0.019768
C    	-2.975686    5.472261	 2.412136
H    	-2.970282    6.513794	 2.726329
C    	 0.483683    5.207510	-2.819242
H    	 0.358549    6.241349	-3.131566
C    	 1.681027   -4.872079	-1.543627
H    	 1.974650   -5.688866	-0.892764
C    	-0.589498    4.342010	-2.784515
H    	-1.572879    4.705473	-3.073278
C    	 6.192202   -3.186391	 3.106250
H    	 6.979315   -3.678763	 3.670635
C    	-6.862281    1.312185	-0.785146
H    	-7.345291    1.685883	-1.683410
C    	 6.362722   -2.896254	 1.753513
H    	 7.279888   -3.146381	 1.230679
C    	 5.294299    1.174215	 3.311803
H    	 5.594733    0.121879	 3.307051
H    	 4.582515    1.321253	 4.132285
H    	 6.182761    1.773655	 3.544982
C    	 4.360077    3.113763	 2.007691
H    	 5.296075    3.686756	 2.021359
H    	 3.793535    3.373863	 2.910063
H    	 3.779980    3.433608	 1.138885
C    	-4.012485   -2.196467	-2.960580
H    	-3.061567   -1.899109	-3.395364
C    	-6.192244   -3.186672	-3.105857
H    	-6.979393   -3.679136	-3.670112
C    	-4.360101    3.113812	-2.007762
H    	-5.296118    3.686776	-2.021452
H    	-3.793592    3.373864	-2.910165
H    	-3.779999    3.433746	-1.138993
C    	-6.362530   -2.896674	-1.753059
H    	-7.279548   -3.146991	-1.230058
C    	-5.294229    1.174117	-3.311726
H    	-5.594623    0.121771	-3.306881
H    	-4.582432    1.321103	-4.132208
H    	-6.182712    1.773498	-3.544978
C    	-5.367017    0.676828	 4.059950
H    	-5.045556    1.711272	 3.903344
H    	-4.861178    0.295811	 4.955127
H    	-6.444389    0.685542	 4.266633
C    	-5.444666   -1.665531	 3.093037
H    	-6.532107   -1.769055	 3.193373
H    	-4.985503   -2.039178	 4.015722
H    	-5.115883   -2.321607	 2.278077
C    	-4.994219   -2.825919	-3.720954
H    	-4.815854   -3.021672	-4.773349
C    	 5.368202    0.676564	-4.060259
H    	 5.048013    1.711459	-3.903995
H    	 4.862062    0.295956	-4.955437
H    	 6.445615    0.683863	-4.266760
C    	 5.442867   -1.665584	-3.092497
H    	 6.530270   -1.770392	-3.191915
H    	 4.983999   -2.038965	-4.015437
H    	 5.112614   -2.321021	-2.277614
114
2H_Se-isomer
Na        -1.937598   -0.633015   -1.427487
O         -3.087358   -2.393831   -2.542604
O         -4.041486    0.185172   -2.160969
N         -1.105854    1.351845   -0.047575
H         -0.994232    1.470757   -1.058967
N         -0.458979   -1.549865    0.197168
C          0.220849    0.832312    0.394728
C          0.195236   -0.667103    0.859603
C          1.042002   -0.779267    2.066001
C          1.379306    0.539037    2.455792
C          0.891107    1.524342    1.571281
C          1.146264    2.846620    1.856437
H          0.803518    3.644817    1.207948
C          1.883364    3.172289    3.028393
H          2.073364    4.220490    3.243914
C          2.370814    2.206774    3.888295
C          2.129617    0.832902    3.616512
C          2.555233   -0.279799    4.389964
H          3.136102   -0.112043    5.294197
C          2.234719   -1.571240    4.004325
H          2.573613   -2.406375    4.611564
C          1.469876   -1.844852    2.842244
H          1.239878   -2.870476    2.579680
C         -1.681427    2.557567    0.485499
C         -2.326158    2.535500    1.747249
C         -2.933528    3.703667    2.219386
H         -3.423458    3.690421    3.189393
C         -2.940485    4.874525    1.468026
H         -3.422249    5.770875    1.849926
C         -2.330412    4.881062    0.219177
H         -2.340787    5.793291   -0.371615
C         -1.685222    3.747516   -0.295169
C         -2.435880    1.265417    2.585176
H         -1.820420    0.495530    2.114424
C         -3.888063    0.745655    2.590937
H         -3.966896   -0.179583    3.174238
H         -4.239626    0.537948    1.573713
H         -4.570209    1.480031    3.035630
C         -1.922945    1.451182    4.025553
H         -0.899581    1.836738    4.037798
H         -1.934363    0.492577    4.557730
H         -2.552023    2.147755    4.592439
C         -1.032755    3.869648   -1.677755
H         -0.529349    2.937620   -1.948072
C         -2.084182    4.109877   -2.779222
H         -1.596571    4.179086   -3.758698
H         -2.645934    5.037367   -2.615552
H         -2.802827    3.283007   -2.824083
C          0.054741    4.961327   -1.707092
H          0.534411    4.986161   -2.692483
H          0.835148    4.764316   -0.963980
H         -0.355261    5.958927   -1.509295
C         -0.347446   -2.950569    0.437827
C         -1.287655   -3.600393    1.272093
C         -1.186195   -4.986157    1.442273
H         -1.897962   -5.494328    2.088122
C         -0.193273   -5.722517    0.803629
H         -0.122454   -6.796368    0.955914
C          0.699764   -5.072939   -0.044622
H          1.463411   -5.652800   -0.555381
C          0.639857   -3.690592   -0.264459
C         -2.414368   -2.838542    1.962716
H         -2.270763   -1.773492    1.760620
C         -3.786298   -3.233411    1.378641
H         -3.818671   -3.063196    0.295672
H         -4.587695   -2.646023    1.843644
H         -4.004013   -4.293750    1.554402
C         -2.389540   -3.017151    3.492390
H         -1.430694   -2.692928    3.910717
H         -2.546215   -4.063005    3.781803
H         -3.183620   -2.424109    3.962130
C          1.625281   -3.038207   -1.235237
H          1.273839   -2.033368   -1.486206
C          1.721686   -3.798066   -2.572506
H          0.737081   -3.927133   -3.035753
H          2.172395   -4.791541   -2.459774
H          2.346379   -3.229979   -3.270609
C          3.026385   -2.898044   -0.606902
H          3.010508   -2.267054    0.285701
H          3.714611   -2.434960   -1.322792
H          3.432814   -3.879760   -0.329026
C         -2.282054   -3.447058   -3.072073
H         -2.914263   -4.245174   -3.484860
H         -1.690749   -3.839842   -2.243632
H         -1.609289   -3.072237   -3.855465
C         -3.917052   -1.776905   -3.519826
H         -4.527082   -2.532372   -4.038070
H         -3.297915   -1.257933   -4.268350
C         -4.833726   -0.793368   -2.820826
H         -5.489294   -0.316466   -3.565705
H         -5.466326   -1.320251   -2.089850
C         -4.820170    1.192405   -1.520503
H         -5.405861    1.757913   -2.258338
H         -4.124706    1.863552   -1.014401
H         -5.504002    0.749706   -0.782394
C          1.216873    0.787992   -0.850753
N          2.445927    0.935988   -0.538514
C          4.785205    0.504891   -0.821362
C          3.557722    0.961504   -1.378022
C          3.579796    1.515372   -2.666691
C          4.767873    1.610177   -3.393345
C          5.957800    1.142566   -2.843812
C          5.967748    0.585971   -1.560191
H          2.646074    1.861012   -3.091329
H          4.756606    2.050670   -4.386793
H          6.887018    1.204369   -3.404550
H          6.901530    0.227304   -1.141902
H          2.938304    2.491679    4.770884
Se         0.427701    0.431356   -2.557581
O          4.708903   -0.013561    0.440057
C          5.907020   -0.420441    1.072247
H          5.617346   -0.749957    2.072273
H          6.624312    0.407788    1.155899
H          6.386894   -1.254990    0.542060
114
2H_Se-isomer2
Na       -1.250445    0.253526   -1.957871
O        -3.066906   -0.442180   -3.335918
O        -1.743066    1.987093   -3.522304
N         0.344300    1.476973   -0.350008
H         0.768032    1.113217   -1.206838
N        -1.575587   -0.710671    0.208118
C         0.611815    0.391328    0.656643
C        -0.683114   -0.388903    1.070865
C        -0.634705   -0.603276    2.535210
C         0.442155    0.174876    3.025130
C         1.166694    0.825937    2.005301
C         2.225536    1.629845    2.365046
H         2.824429    2.142572    1.621641
C         2.544473    1.781632    3.741700
H         3.379897    2.422621    4.010843
C         1.840742    1.134365    4.740178
C         0.747636    0.293442    4.400619
C        -0.081627   -0.434197    5.295567
H         0.110482   -0.382400    6.364794
C        -1.129213   -1.203163    4.817923
H        -1.748811   -1.752847    5.521246
C        -1.429527   -1.296518    3.434736
H        -2.264246   -1.905311    3.109308
C         0.806387    2.828453   -0.171281
C         0.084518    3.718394    0.662771
C         0.513265    5.045313    0.772015
H        -0.035530    5.727158    1.416258
C         1.610878    5.516201    0.059162
H         1.924835    6.552610    0.152590
C         2.295132    4.646471   -0.781719
H         3.147008    5.015234   -1.346830
C         1.928270    3.299319   -0.910254
C        -1.187557    3.304138    1.395282
H        -1.314032    2.226307    1.272447
C        -2.416432    3.982805    0.756091
H        -3.338428    3.679017    1.265447
H        -2.508889    3.716218   -0.303026
H        -2.344050    5.074998    0.820236
C        -1.133964    3.596195    2.906529
H        -0.257827    3.135484    3.371469
H        -2.030348    3.202387    3.400257
H        -1.095076    4.673127    3.109031
C         2.759472    2.426579   -1.858410
H         2.430468    1.385055   -1.809227
C         2.571926    2.856747   -3.327195
H         3.162021    2.211658   -3.988522
H         2.890278    3.893414   -3.491575
H         1.522495    2.772791   -3.633810
C         4.252266    2.417900   -1.478308
H         4.797476    1.716785   -2.119872
H         4.394578    2.094867   -0.441837
H         4.714412    3.406039   -1.590950
C        -2.685044   -1.548906    0.526033
C        -3.933415   -0.973015    0.860638
C        -5.012779   -1.822890    1.129011
H        -5.973663   -1.390065    1.395457
C        -4.878222   -3.206112    1.067907
H        -5.723209   -3.851155    1.294081
C        -3.653528   -3.755546    0.698737
H        -3.555145   -4.835532    0.636219
C        -2.542930   -2.954553    0.401624
C        -4.140138    0.537000    0.915896
H        -3.169587    1.014738    0.756969
C        -5.072145    1.006124   -0.220106
H        -4.676912    0.711627   -1.199580
H        -5.180480    2.097676   -0.205125
H        -6.073127    0.569373   -0.120100
C        -4.659583    1.002538    2.289407
H        -3.976195    0.702970    3.091104
H        -5.646196    0.580500    2.513193
H        -4.757492    2.094362    2.314792
C        -1.235052   -3.611586   -0.038835
H        -0.570565   -2.851736   -0.462776
C        -1.475230   -4.653549   -1.148767
H        -1.986174   -4.211188   -2.011172
H        -2.075415   -5.502937   -0.801879
H        -0.520550   -5.054696   -1.503206
C        -0.499862   -4.253217    1.155930
H        -0.313380   -3.522078    1.948270
H         0.473004   -4.643304    0.841522
H        -1.085185   -5.076319    1.586358
C        -3.291814   -1.846682   -3.447921
H        -4.209485   -2.046298   -4.018126
H        -3.401926   -2.230235   -2.432715
H        -2.443102   -2.343330   -3.938400
C        -2.924253    0.205273   -4.594474
H        -3.787335   -0.017487   -5.240308
H        -2.012951   -0.148238   -5.101888
C        -2.853668    1.700719   -4.361732
H        -2.743940    2.211842   -5.330734
H        -3.783100    2.053578   -3.888849
C        -1.555289    3.384474   -3.311947
H        -1.319726    3.890461   -4.258347
H        -0.720423    3.497476   -2.619230
H        -2.455209    3.839794   -2.875108
C         1.603192   -0.646491   -0.043880
N         2.632768   -0.953571    0.648182
C         4.993952   -0.990830    0.414005
C         3.769056   -1.642732    0.201829
C         3.799543   -2.939013   -0.367289
C         5.022099   -3.490771   -0.770722
C         6.219354   -2.795373   -0.593204
C         6.208565   -1.540302    0.009696
O         2.613392   -3.609037   -0.460110
H         5.046832   -4.475499   -1.223083
H         7.153071   -3.247625   -0.917126
H         7.133534   -0.993053    0.169730
H         2.118364    1.265279    5.783142
Se        1.210940   -1.127042   -1.847514
H         4.959247   -0.019771    0.898629
C         2.571609   -4.733569   -1.319707
H         1.527546   -5.041690   -1.363681
H         3.171949   -5.568551   -0.932110
H         2.916307   -4.474602   -2.328699
114
2H_Se-isomer_TS
 Na            2.208874    0.442351   -1.197201
 O             3.429284    0.968418   -3.248069
 O             4.441150   -0.367165   -1.028321
 N             1.093894   -1.326388    0.302178
 H             1.042966   -1.602695   -0.679578
 N             0.760951    1.630568    0.207481
 C            -0.118071   -0.620545    0.635077
 C            -0.165564    0.836199    0.697974
 C            -1.440659    1.180920    1.409768
 C            -2.025114   -0.044434    1.805535
 C            -1.234743   -1.155064    1.395505
 C            -1.691936   -2.423108    1.720586
 H            -1.140755   -3.314452    1.436873
 C            -2.902951   -2.554726    2.455637
 H            -3.242646   -3.556477    2.708141
 C            -3.660842   -1.469273    2.856689
 C            -3.225069   -0.151559    2.529754
 C            -3.858310    1.074597    2.871474
 H            -4.783116    1.061660    3.444731
 C            -3.295943    2.282160    2.490801
 H            -3.790244    3.209489    2.770217
 C            -2.083004    2.358806    1.753646
 H            -1.685993    3.330101    1.483341
 C             1.570479   -2.433703    1.075844
 C             1.863059   -2.296350    2.459289
 C             2.349662   -3.406902    3.159155
 H             2.558498   -3.303710    4.220742
 C             2.592403   -4.624768    2.535482
 H             2.979026   -5.468970    3.100128
 C             2.340397   -4.740244    1.173346
 H             2.541066   -5.685465    0.676798
 C             1.821337   -3.677642    0.424496
 C             1.719225   -0.983933    3.230894
 H             1.346078   -0.221352    2.546325
 C             3.082441   -0.492738    3.760147
 H             2.963441    0.457781    4.293500
 H             3.797877   -0.333712    2.946322
 H             3.527270   -1.210445    4.459291
 C             0.713684   -1.095695    4.394636
 H            -0.263363   -1.440137    4.046696
 H             0.581263   -0.119876    4.877279
 H             1.067002   -1.797246    5.160382
 C             1.601392   -3.905568   -1.074710
 H             0.977049   -3.111628   -1.493317
 C             2.939803   -3.838997   -1.840976
 H             2.775844   -3.965106   -2.918888
 H             3.625835   -4.627324   -1.507445
 H             3.436689   -2.873789   -1.685362
 C             0.852484   -5.214707   -1.385429
 H             0.626970   -5.268964   -2.457017
 H            -0.094301   -5.267463   -0.836651
 H             1.438826   -6.104267   -1.128992
 C             0.644803    3.045158    0.282609
 C             1.217846    3.744216    1.377901
 C             1.132228    5.140413    1.414982
 H             1.561437    5.674824    2.259385
 C             0.510351    5.858206    0.397887
 H             0.444985    6.942104    0.448302
 C            -0.012103    5.169813   -0.692603
 H            -0.481745    5.729030   -1.498433
 C             0.054152    3.773822   -0.783111
 C             1.938898    3.016016    2.507259
 H             1.878255    1.945700    2.297676
 C             3.434011    3.390057    2.546576
 H             3.918349    3.181538    1.584610
 H             3.957148    2.818239    3.323026
 H             3.577852    4.455364    2.763809
 C             1.274473    3.259928    3.875500
 H             0.222453    2.956453    3.861305
 H             1.315189    4.318049    4.161488
 H             1.783991    2.687411    4.660675
 C            -0.496741    3.089712   -2.030339
 H            -0.277274    2.021423   -1.970504
 C             0.192898    3.616791   -3.303965
 H             1.282804    3.514981   -3.232404
 H            -0.026045    4.676318   -3.482607
 H            -0.150828    3.057141   -4.183111
 C            -2.027158    3.224730   -2.142122
 H            -2.524221    2.750900   -1.290973
 H            -2.389527    2.732151   -3.052531
 H            -2.334920    4.277548   -2.183035
 C             2.793040    1.016966   -4.524301
 H             3.387185    1.617152   -5.227457
 H             1.816956    1.479015   -4.381890
 H             2.663380    0.005841   -4.935015
 C             4.683886    0.303586   -3.302025
 H             5.357678    0.811021   -4.010020
 H             4.541867   -0.733722   -3.642822
 C             5.312562    0.310128   -1.924512
 H             6.284779   -0.203203   -1.974084
 H             5.485466    1.341981   -1.580623
 C             5.034908   -0.657510    0.235265
 H             5.933440   -1.276010    0.105165
 H             4.292438   -1.210945    0.810986
 H             5.305954    0.265907    0.766062
 C            -1.272224   -0.762997   -1.520197
 N            -2.445974   -0.849471   -1.301073
 C            -4.808573   -0.389505   -1.149041
 C            -3.738280   -1.288815   -1.385182
 C            -4.014168   -2.631859   -1.682619
 C            -5.329242   -3.086710   -1.747858
 C            -6.380064   -2.200958   -1.516631
 C            -6.121761   -0.859047   -1.219367
 H            -3.179465   -3.304643   -1.851203
 H            -5.527043   -4.129380   -1.978376
 H            -7.409133   -2.545701   -1.564147
 H            -6.949575   -0.182107   -1.042762
 H            -4.579955   -1.615102    3.418470
 Se            0.072269   -0.740966   -2.744873
 O            -4.451361    0.893574   -0.879879
 C            -5.477638    1.829130   -0.587534
 H            -4.969074    2.772126   -0.384874
 H            -6.049672    1.528660    0.299110
 H            -6.159451    1.955399   -1.438937
113
3H
 Na           1.901642    0.048958   -1.468666
 O            3.489380    1.335147   -2.674256
 O            3.572411   -1.415479   -2.303486
 N            0.493493   -1.561135   -0.076589
 H            0.313451   -1.607800   -1.083638
 N            0.846835    1.383835    0.204416
 C           -0.572984   -0.643508    0.425621
 C           -0.027670    0.751077    0.897095
 C           -0.718271    1.104283    2.155899
 C           -1.453281   -0.037815    2.555940
 C           -1.375350   -1.102076    1.632545
 C           -2.047797   -2.269069    1.917263
 H           -2.032876   -3.113304    1.237342
 C           -2.787633   -2.363569    3.128228
 H           -3.310581   -3.291818    3.342782
 C           -2.871045   -1.317830    4.028573
 C           -2.193227   -0.098001    3.758523
 C           -2.176201    1.069613    4.567616
 H           -2.730609    1.080417    5.503197
 C           -1.462402    2.189816    4.174948
 H           -1.467745    3.071863    4.809534
 C           -0.717757    2.227157    2.968628
 H           -0.170820    3.123505    2.701502
 C            0.654462   -2.905273    0.410215
 C            1.310521   -3.137906    1.644628
 C            1.513365   -4.456085    2.066513
 H            2.010900   -4.637370    3.015554
 C            1.110520   -5.538412    1.290773
 H            1.282285   -6.555457    1.633513
 C            0.492218   -5.302580    0.068488
 H            0.182959   -6.147202   -0.541690
 C            0.239983   -4.003496   -0.394527
 C            1.859216   -2.003952    2.505592
 H            1.517468   -1.057960    2.079691
 C            3.400902   -1.989005    2.463644
 H            3.797393   -1.161742    3.064566
 H            3.769305   -1.871379    1.438039
 H            3.817819   -2.921433    2.862385
 C            1.359668   -2.062429    3.961418
 H            0.267386   -2.092276    4.007676
 H            1.701468   -1.179795    4.515061
 H            1.743124   -2.946286    4.485034
 C           -0.457955   -3.858296   -1.752650
 H           -0.647120   -2.805469   -1.978269
 C            0.433150   -4.373642   -2.900610
 H           -0.079144   -4.250415   -3.862056
 H            0.681000   -5.435457   -2.783116
 H            1.372609   -3.810296   -2.951289
 C           -1.835367   -4.548665   -1.769322
 H           -2.329453   -4.376654   -2.732534
 H           -2.488577   -4.148982   -0.985901
 H           -1.756676   -5.632377   -1.622616
 C            1.224337    2.735285    0.455364
 C            2.368668    3.015796    1.238822
 C            2.749906    4.351777    1.410887
 H            3.622988    4.579915    2.017009
 C            2.034304    5.390249    0.823216
 H            2.339335    6.422161    0.975997
 C            0.931861    5.094473    0.025427
 H            0.384092    5.906189   -0.445014
 C            0.509486    3.776863   -0.192743
 C            3.205923    1.907063    1.869295
 H            2.697471    0.956554    1.684054
 C            4.595628    1.820471    1.205517
 H            4.509160    1.667191    0.123003
 H            5.173712    0.988645    1.626542
 H            5.169683    2.741113    1.364504
 C            3.330866    2.062481    3.396658
 H            2.344840    2.079036    3.873051
 H            3.852350    2.987382    3.669903
 H            3.899993    1.227093    3.822281
 C           -0.691649    3.505328   -1.098848
 H           -0.707337    2.444416   -1.363521
 C           -0.611735    4.269407   -2.434199
 H            0.321954    4.054321   -2.965960
 H           -0.681175    5.356040   -2.302723
 H           -1.440794    3.961593   -3.080927
 C           -2.017684    3.830676   -0.382618
 H           -2.110853    3.276547    0.556192
 H           -2.869375    3.561647   -1.017311
 H           -2.089030    4.901105   -0.149337
 C            3.029620    2.591090   -3.174232
 H            3.855915    3.147370   -3.637514
 H            2.645681    3.149418   -2.319087
 H            2.225397    2.451133   -3.909298
 C            4.009101    0.482718   -3.688158
 H            4.797380    0.998617   -4.257180
 H            3.208120    0.194644   -4.386995
 C            4.597852   -0.747056   -3.026694
 H            5.015601   -1.410001   -3.799938
 H            5.411230   -0.456023   -2.344228
 C            4.020425   -2.616978   -1.681381
 H            4.354168   -3.343462   -2.434991
 H            3.173499   -3.027114   -1.129358
 H            4.847929   -2.413973   -0.986835
 C           -1.554032   -0.267428   -0.778267
 N           -2.767033   -0.068743   -0.426275
 C           -4.954048    0.889566   -0.530370
 C           -3.881340    0.253750   -1.210231
 C           -4.039830   -0.095651   -2.564772
 C           -5.219805    0.201752   -3.243758
 C           -6.260580    0.858895   -2.589379
 C           -6.117025    1.194699   -1.241671
 H           -3.228022   -0.595213   -3.076129
 H           -5.320930   -0.082012   -4.288701
 H           -7.180200    1.100391   -3.116648
 H           -6.933151    1.692104   -0.721471
 H           -3.452434   -1.422639    4.941242
 Se          -0.729231   -0.109740   -2.499073
 C           -4.848260    1.218503    0.938220
 H           -4.601203    0.326230    1.523449
 H           -4.054483    1.946844    1.138362
 H           -5.790984    1.633600    1.310931
113
3H_N-isomer
Na        -0.296613    1.320557    1.433009
Se         0.710743    0.871599   -3.099272
C          0.249979    4.195598    0.590550
O         -2.048882    2.429650    2.718894
O          0.381211    1.581933    3.751837
N          1.286545   -0.576787    0.779628
H          1.767252    0.326744    0.791030
N         -1.619353    0.023922   -0.042797
N          1.358466    1.725852   -0.451452
C          0.728221   -0.616721   -0.614784
C         -0.850500   -0.778081   -0.685397
C         -1.156731   -1.903795   -1.588126
C          0.077334   -2.462542   -1.995907
C          1.197858   -1.777981   -1.483134
C          2.454246   -2.217352   -1.832687
H          3.349008   -1.714668   -1.484321
C          2.580103   -3.342251   -2.691226
H          3.577783   -3.679814   -2.959029
C          1.482147   -4.011354   -3.197706
H          1.614487   -4.865474   -3.857115
C          0.172404   -3.575748   -2.861067
C         -1.056118   -4.132354   -3.307975
H         -1.042675   -4.990234   -3.976291
C         -2.265037   -3.588379   -2.906869
H         -3.190889   -4.028304   -3.267408
C         -2.338631   -2.466186   -2.043449
H         -3.305724   -2.065436   -1.763856
C          2.207467   -1.568475    1.283724
C          1.732995   -2.786287    1.822707
C          2.647827   -3.682106    2.389771
H          2.283415   -4.619872    2.800702
C          4.004173   -3.391258    2.458204
H          4.696703   -4.094970    2.912621
C          4.466740   -2.189247    1.932747
H          5.528542   -1.968395    1.977482
C          3.601299   -1.272383    1.324580
C          0.253647   -3.144360    1.866410
H         -0.295920   -2.367311    1.331004
C         -0.253000   -3.147228    3.322930
H         -1.321071   -3.387115    3.366407
H         -0.104256   -2.168518    3.793477
H          0.279771   -3.890995    3.926851
C         -0.050797   -4.489020    1.179485
H          0.315241   -4.500421    0.148618
H         -1.131523   -4.670867    1.159122
H          0.414286   -5.327850    1.710626
C          4.186300    0.013017    0.728874
H          3.529334    0.345802   -0.080505
C          4.238852    1.159714    1.760777
H          4.645890    2.068132    1.302699
H          4.873278    0.887447    2.613423
H          3.244432    1.410380    2.146099
C          5.577508   -0.178430    0.096225
H          5.853350    0.724417   -0.459743
H          5.594867   -1.024064   -0.600295
H          6.357717   -0.347062    0.847494
C         -3.043807    0.063628   -0.191529
C         -3.880522   -0.609038    0.731988
C         -5.267805   -0.449045    0.623044
H         -5.914932   -0.969223    1.324655
C         -5.834044    0.355631   -0.359532
H         -6.913410    0.461986   -0.429517
C         -4.999905    1.023515   -1.250324
H         -5.435914    1.655878   -2.019224
C         -3.605664    0.906019   -1.187562
C         -3.332203   -1.503833    1.838175
H         -2.243311   -1.522745    1.746211
C         -3.662228   -0.940546    3.235013
H         -3.272768    0.077331    3.346646
H         -3.219223   -1.568639    4.017778
H         -4.744357   -0.907644    3.409225
C         -3.834740   -2.953732    1.693381
H         -3.547953   -3.375147    0.724120
H         -4.926538   -3.010550    1.774146
H         -3.414641   -3.591600    2.479780
C         -2.755760    1.681024   -2.189166
H         -1.700603    1.504145   -1.975130
C         -2.989727    3.200769   -2.092113
H         -2.809370    3.571893   -1.075854
H         -4.013941    3.480118   -2.369036
H         -2.304769    3.726743   -2.766343
C         -2.980136    1.189970   -3.632005
H         -2.790365    0.115595   -3.716249
H         -2.286597    1.701957   -4.307321
H         -4.004547    1.387097   -3.973524
C          1.015392    0.775974   -1.293591
C          1.891615    2.956373   -0.897046
C          2.984136    2.984237   -1.783052
H          3.327885    2.049531   -2.211730
C          3.596127    4.183376   -2.131760
H          4.440071    4.175108   -2.817188
C          3.125735    5.389473   -1.608015
H          3.594426    6.331831   -1.878591
C          2.040578    5.370563   -0.734962
H          1.662318    6.305269   -0.324968
C          1.416164    4.173015   -0.364906
C         -3.107190    3.171880    2.113208
H         -3.926842    3.323686    2.828580
H         -3.467078    2.582747    1.268923
H         -2.751495    4.149086    1.759260
C         -1.496951    3.071937    3.861064
H         -2.298569    3.418690    4.530735
H         -0.903400    3.946547    3.554657
C         -0.637355    2.076581    4.612269
H         -0.190868    2.575887    5.486344
H         -1.257036    1.240987    4.971401
C          1.260041    0.682245    4.425842
H          1.828791    1.208651    5.204656
H          1.945605    0.274316    3.683396
H          0.697508   -0.141858    4.885399
H         -0.618166    3.665590    0.178562
H         -0.063922    5.223875    0.801062
H          0.509742    3.736428    1.556201
113
3TS
 Na        -1.959923   -0.050109   -1.371535
 O         -3.485166   -1.440974   -2.563761
 O         -3.592701    1.323585   -2.468092
 N         -0.690290    1.565392    0.022536
 H         -0.226666    1.719980   -0.872127
 N         -0.932059   -1.420032    0.173493
 C          0.125577    0.693789    0.836706
 C         -0.082878   -0.727734    0.920060
 C          0.812367   -1.217286    2.025957
 C          1.463763   -0.080193    2.551923
 C          1.065122    1.104045    1.857989
 C          1.610874    2.304671    2.299245
 H          1.338629    3.253459    1.849506
 C          2.522938    2.296842    3.392710
 H          2.932488    3.250101    3.720117
 C          2.897921    1.143370    4.056971
 C          2.350787   -0.108041    3.638676
 C          2.593044   -1.385837    4.214101
 H          3.271758   -1.476141    5.059683
 C          1.961436   -2.510435    3.710013
 H          2.153036   -3.477935    4.167260
 C          1.058711   -2.447112    2.613417
 H          0.583162   -3.356601    2.265294
 C         -1.137966    2.829976    0.530989
 C         -2.016493    2.872983    1.643881
 C         -2.443923    4.115614    2.120613
 H         -3.106113    4.148432    2.981971
 C         -2.056985    5.306044    1.512758
 H         -2.402286    6.261497    1.898612
 C         -1.227080    5.253398    0.399443
 H         -0.924613    6.181109   -0.079418
 C         -0.747739    4.038925   -0.112012
 C         -2.548030    1.611570    2.320070
 H         -2.131140    0.747287    1.801000
 C         -4.082829    1.518941    2.201555
 H         -4.445467    0.584243    2.645776
 H         -4.403305    1.540414    1.152472
 H         -4.582969    2.347034    2.717647
 C         -2.106868    1.513052    3.793095
 H         -1.017407    1.553706    3.880051
 H         -2.450283    0.568848    4.232679
 H         -2.525636    2.330672    4.392832
 C          0.197064    4.112052   -1.320578
 H          0.437196    3.109459   -1.684345
 C         -0.445642    4.836566   -2.520319
 H          0.239663    4.831197   -3.376193
 H         -0.681849    5.882128   -2.292297
 H         -1.374996    4.345532   -2.832018
 C          1.542640    4.764283   -0.944398
 H          2.209760    4.795639   -1.814395
 H          2.047011    4.199773   -0.153457
 H          1.404014    5.792137   -0.589241
 C         -1.075252   -2.824395    0.288490
 C         -2.143549   -3.356511    1.062690
 C         -2.330943   -4.742191    1.116460
 H         -3.144799   -5.143546    1.716343
 C         -1.495992   -5.616434    0.426770
 H         -1.649031   -6.690859    0.489024
 C         -0.466942   -5.093604   -0.351185
 H          0.181526   -5.772841   -0.899695
 C         -0.242869   -3.714377   -0.449588
 C         -3.097172   -2.448199    1.831808
 H         -2.745092   -1.422947    1.695985
 C         -4.526264   -2.522923    1.258217
 H         -4.537605   -2.246776    0.196675
 H         -5.197513   -1.840741    1.795263
 H         -4.942206   -3.534331    1.344123
 C         -3.089111   -2.739793    3.344127
 H         -2.077491   -2.651686    3.754460
 H         -3.455466   -3.749624    3.566045
 H         -3.735674   -2.030893    3.876698
 C          0.883830   -3.213217   -1.348242
 H          0.791289   -2.129418   -1.421363
 C          0.776768   -3.754291   -2.787190
 H         -0.193636   -3.511684   -3.234847
 H          0.901980   -4.842882   -2.831361
 H          1.555944   -3.306918   -3.415766
 C          2.275050   -3.530806   -0.765221
 H          2.398230   -3.095325    0.230390
 H          3.064752   -3.128654   -1.411742
 H          2.431941   -4.613829   -0.680913
 C         -3.141939   -2.768713   -2.959966
 H         -4.048435   -3.353426   -3.167785
 H         -2.596785   -3.218454   -2.129496
 H         -2.506518   -2.757991   -3.856645
 C         -4.179049   -0.718096   -3.570566
 H         -5.034031   -1.302115   -3.944183
 H         -3.507710   -0.510255   -4.418859
 C         -4.692304    0.574796   -2.971509
 H         -5.222353    1.147800   -3.747766
 H         -5.401100    0.358290   -2.157453
 C         -3.983477    2.605425   -1.975996
 H         -4.380413    3.226244   -2.790936
 H         -3.095669    3.074794   -1.551604
 H         -4.747095    2.508025   -1.192119
 C          1.982944    0.283908   -1.377810
 N          3.034465    0.168408   -0.801641
 C          5.382456   -0.088072   -0.213395
 C          4.382008    0.034751   -1.194545
 C          4.691223    0.032595   -2.562963
 C          6.014045   -0.091399   -2.974051
 C          7.024704   -0.213666   -2.018286
 C          6.703400   -0.211312   -0.660552
 H          3.884126    0.132684   -3.282963
 H          6.252620   -0.091444   -4.034063
 H          8.061565   -0.310596   -2.328489
 H          7.494670   -0.307136    0.078845
 H          3.590144    1.184582    4.894081
 Se         0.784886    0.428158   -2.659188
 C          5.045784   -0.088520    1.253485
 H          4.515320    0.822821    1.548285
 H          4.388039   -0.924774    1.513052
 H          5.954684   -0.168159    1.857676
113
3H_N-isomer_TS
 Na            0.188205    2.013619    0.689584
 Se           -0.699264   -3.647763    0.295689
 C            -2.027246    1.160462    3.097870
 O             1.372923    3.522484    2.100985
 O            -1.054072    4.061777    0.865367
 N            -1.105840    0.583279   -0.806214
 H            -1.696689    0.310379   -0.011220
 N             1.611629    0.228152    0.323338
 N            -1.632773   -1.111585    1.399771
 C            -0.238992   -0.529879   -1.096194
 C             1.110453   -0.609351   -0.563385
 C             1.758252   -1.771351   -1.243443
 C             0.837334   -2.235245   -2.210905
 C            -0.365526   -1.471613   -2.195268
 C            -1.344399   -1.807957   -3.119224
 H            -2.282800   -1.266588   -3.177656
 C            -1.106545   -2.879102   -4.023951
 H            -1.885723   -3.122672   -4.742600
 C             0.061990   -3.619018   -4.026075
 H             0.200835   -4.432276   -4.733827
 C             1.088498   -3.303804   -3.090227
 C             2.353261   -3.936610   -2.955020
 H             2.609099   -4.771559   -3.603790
 C             3.260696   -3.496546   -2.005009
 H             4.221873   -3.996714   -1.917842
 C             2.984226   -2.407081   -1.137382
 H             3.728248   -2.104153   -0.410152
 C            -1.881606    1.196778   -1.848646
 C            -1.223559    1.925904   -2.873928
 C            -1.992390    2.574184   -3.845264
 H            -1.487084    3.124817   -4.634590
 C            -3.383436    2.547593   -3.815268
 H            -3.962341    3.067458   -4.573956
 C            -4.020818    1.839393   -2.803616
 H            -5.106991    1.807337   -2.781581
 C            -3.302557    1.140576   -1.822613
 C             0.296181    2.059546   -2.946805
 H             0.728927    1.511694   -2.107616
 C             0.741971    3.530311   -2.813971
 H             1.835620    3.603954   -2.832409
 H             0.390575    3.973393   -1.873246
 H             0.353574    4.146976   -3.632878
 C             0.868982    1.431772   -4.232719
 H             0.575070    0.381948   -4.320445
 H             1.964534    1.481589   -4.227179
 H             0.516149    1.958988   -5.127473
 C            -4.104429    0.346543   -0.787401
 H            -3.417938   -0.226503   -0.160487
 C            -4.905205    1.272855    0.149546
 H            -5.422869    0.688619    0.918950
 H            -5.659687    1.845680   -0.403363
 H            -4.252193    1.992337    0.658001
 C            -5.034480   -0.691732   -1.446796
 H            -5.547556   -1.279025   -0.676279
 H            -4.468132   -1.385669   -2.076371
 H            -5.801875   -0.218401   -2.070163
 C             2.902164    0.052408    0.887700
 C             4.021730    0.732649    0.337064
 C             5.263822    0.627978    0.975555
 H             6.122558    1.143138    0.551084
 C             5.425554   -0.126478    2.134046
 H             6.399867   -0.202203    2.610068
 C             4.322754   -0.781891    2.675476
 H             4.444313   -1.370282    3.582022
 C             3.057224   -0.703794    2.081987
 C             3.907764    1.569683   -0.933656
 H             2.877117    1.484517   -1.288024
 C             4.179662    3.061905   -0.656678
 H             3.480752    3.461392    0.088064
 H             4.071669    3.652663   -1.575095
 H             5.197164    3.221235   -0.279486
 C             4.820137    1.044218   -2.058673
 H             4.605464   -0.006345   -2.279324
 H             5.880627    1.123081   -1.790306
 H             4.668868    1.623347   -2.978296
 C             1.881283   -1.425663    2.733102
 H             0.987341   -1.181523    2.157155
 C             1.634774   -0.943294    4.176118
 H             1.484214    0.143000    4.215678
 H             2.475830   -1.183358    4.838031
 H             0.739751   -1.423421    4.589040
 C             2.050194   -2.957134    2.696451
 H             2.176553   -3.316413    1.671583
 H             1.161017   -3.448301    3.106745
 H             2.920730   -3.274614    3.284707
 C            -1.119133   -2.016663    0.713196
 C            -2.462420   -1.282644    2.535770
 C            -3.062719   -2.515991    2.832148
 H            -2.853953   -3.368273    2.193480
 C            -3.902814   -2.643512    3.935669
 H            -4.363938   -3.604322    4.149504
 C            -4.148002   -1.544955    4.759580
 H            -4.802255   -1.636973    5.622191
 C            -3.538226   -0.322876    4.471839
 H            -3.717324    0.532770    5.119539
 C            -2.693857   -0.165913    3.368715
 C             2.331114    3.084951    3.067558
 H             3.006882    3.908624    3.334437
 H             2.899733    2.274833    2.610650
 H             1.831377    2.719900    3.975411
 C             0.544371    4.573435    2.578984
 H             1.158741    5.389512    2.989176
 H            -0.111925    4.201058    3.380988
 C            -0.281930    5.115836    1.430841
 H            -0.942203    5.908415    1.814186
 H             0.371900    5.554206    0.661516
 C            -2.036752    4.536309   -0.057920
 H            -2.770607    5.170073    0.458107
 H            -2.534162    3.663257   -0.480996
 H            -1.568717    5.110383   -0.868348
 H            -0.933861    1.057460    3.100182
 H            -2.296543    1.894299    3.865027
 H            -2.320922    1.577225    2.126509
