311
Conf1 - DFT
Pd     -1.174311   15.041335   15.225681
N      12.531029    9.116588    3.363321
N      -1.965753   15.964377   13.600682
N      12.767208   11.768263    2.281775
N      -2.177388   13.364442   14.701371
C      -1.363003   15.998008   12.434909
H      -0.495698   15.619452   12.360656
C       0.037173   18.106413    5.618297
H      -0.344646   18.739323    5.020442
C      -1.621214   12.487449   13.878247
H      -0.741175   12.640910   13.555161
C       1.173783   17.415684    5.208650
C      13.466393   11.804481    1.160030
H      14.317392   11.383395    1.128636
C      13.148313    8.244769    2.540198
H      14.015273    8.445675    2.205148
C      12.537262    7.078032    2.182235
H      12.981655    6.473890    1.599214
C      -0.554902   17.927910    6.822355
H      -1.326868   18.436618    7.046130
C      11.553307   12.358099    2.367916
H      11.066475   12.314508    3.182617
C      -0.048489   17.009525    7.739276
C       2.004101   19.123104    3.552831
H       1.157715   19.623844    3.664546
H       2.659676   19.477523    4.205396
C      -2.318224   11.333647   13.476256
C       1.759516   17.612296    3.826568
C       5.006013   16.323970    2.113322
C      -4.170523   12.073529   14.789426
H      -5.059018   11.956234   15.104338
C      -3.439307   13.178178   15.155046
H      -3.825186   13.821953   15.736229
C      -1.934912   16.561974   11.313164
C       2.540851   19.330064    2.119065
H       2.673725   20.305855    1.943165
C      10.997625   13.048828    1.244257
C       3.895460   18.590182    2.029095
H       4.293030   18.736891    1.134666
H       4.518384   18.959399    2.705665
C       0.795731    6.798636    9.316611
C       3.121324   16.887936    3.677257
H       3.756483   17.240234    4.349289
H       2.998958   15.920527    3.849328
C       0.800292   17.076787    2.762250
H       0.629235   16.116493    2.924807
H      -0.063273   17.558150    2.824003
C      -0.685351   16.781869    8.993104
C       1.586242   18.750576    1.102603
H       1.950476   18.877727    0.191730
H       0.716189   19.221048    1.156393
C       2.737620    6.255366    7.806275
H       3.366464    6.430092    8.550359
H       2.597630    7.105221    7.316114
C       1.382843   17.260464    1.372511
H       0.740966   16.891480    0.699942
C      -3.580451   11.124100   13.937589
H      -4.058867   10.344120   13.687704
C       1.413549    5.763836    8.361405
C      -0.239373    6.431282   10.206733
H      -0.526355    5.527151   10.224976
C      11.295164    6.767592    2.653138
H      10.860428    5.964949    2.390849
C      -1.242178   16.611127   10.059336
C      11.329602    8.855301    3.832310
H      10.899682    9.498403    4.385545
C       1.681733   16.512821    6.152370
H       2.458418   16.016453    5.927600
C       9.774476   13.682643    1.364854
C      -0.432068    8.676798   11.022200
C       3.708499   17.081961    2.270290
C       2.703360   16.541278    1.240428
H       3.061912   16.667756    0.327048
H       2.569792   15.570170    1.387040
C      12.971827   12.453818    0.003828
H      13.475033   12.461346   -0.801493
C      -0.832932    7.316036   11.026028
H      -1.523397    7.028258   11.611613
C       1.114406   16.311035    7.381313
H       1.510005   15.699339    7.990540
C      -1.092703    9.631401   11.902750
C       7.482731   14.960621    1.745788
C      11.752074   13.066937    0.072741
H      11.411987   13.515678   -0.693530
C      -3.230671   17.071613   11.405048
H      -3.666397   17.443054   10.646032
C      -3.199583   16.458494   13.715537
H      -3.633998   16.424242   14.560349
C      -1.654920   10.391979   12.605277
C      10.671399    7.667868    3.539432
C       5.447728   15.338323    2.978559
H       4.878809   15.061954    3.687326
C       3.338182    5.205044    6.856811
C       6.989572   15.868658    0.792496
H       7.476450   16.015651   -0.009629
C       5.838818   16.533517    1.001148
H       5.573048   17.178999    0.357140
C       4.656915    5.693987    6.282539
C       8.727974   14.259544    1.542878
C      -3.864655   17.022460   12.641647
H      -4.742784   17.369687   12.746797
C       2.336454    4.967040    5.677639
H       2.178243    5.814231    5.192264
H       2.713617    4.308545    5.041632
C       0.428453    5.505136    7.224345
H       0.257262    6.347489    6.732041
H      -0.430641    5.181528    7.592148
C       1.017721    4.439292    6.251911
H       0.373159    4.281485    5.504132
C       3.498909    3.823586    7.611022
H       3.835671    3.141705    6.979303
H       4.163751    3.923496    8.338147
C       6.717610   14.730378    2.846476
H       7.039598   14.157797    3.532847
C       7.118314    6.620133    5.321590
C       1.232470    3.138031    7.019522
H       1.574587    2.440033    6.406945
H       0.372371    2.826660    7.397048
C       9.389737    7.370363    4.157731
C       2.255668    3.386383    8.164238
H       2.397108    2.536916    8.674364
C       1.643707    4.459988    9.104130
H       0.782974    4.128671    9.464639
H       2.255367    4.616476    9.865921
C       1.184677    8.105071    9.337667
H       1.873112    8.399316    8.753920
C       0.559267    9.044152   10.243102
H       0.871017    9.942514   10.272832
C       8.364343    7.039227    4.666919
C       4.900277    6.940921    5.941804
H       4.202608    7.582083    6.003136
C       6.120391    7.334145    5.507271
H       6.225458    8.260964    5.323083
C       5.814600    4.855799    6.431850
H       5.745051    4.033133    6.904380
C       7.057841    5.246436    5.878634
H       7.809289    4.665680    5.866402
Pd     13.496265   10.828665    3.916728
N      -0.209075   16.753412   15.779088
N      14.287707    9.905623    5.541728
N      -0.445254   14.101737   16.860635
N      14.499342   12.505558    4.441039
C      13.684956    9.871992    6.707500
H      12.817652   10.250548    6.781754
C      12.284781    7.763587   13.524112
H      12.666599    7.130677   14.121968
C      13.943168   13.382551    5.264163
H      13.063129   13.229090    5.587248
C      11.148170    8.454316   13.933760
C      -1.144440   14.065519   17.982380
H      -1.995438   14.486605   18.013773
C      -0.826360   17.625231   16.602212
H      -1.693319   17.424325   16.937262
C      -0.215309   18.791968   16.960175
H      -0.659701   19.396110   17.543195
C      12.876856    7.942090   12.320055
H      13.648821    7.433382   12.096280
C       0.768646   13.511901   16.774494
H       1.255478   13.555492   15.959793
C      12.370443    8.860475   11.403133
C      10.317853    6.746896   15.589579
H      11.164238    6.246156   15.477863
H       9.662278    6.392477   14.937014
C      14.640177   14.536353    5.666153
C      10.562437    8.257704   15.315842
C       7.315941    9.546030   17.029088
C      16.492477   13.796471    4.352984
H      17.380972   13.913766    4.038072
C      15.761261   12.691822    3.987364
H      16.147139   12.048047    3.406181
C      14.256866    9.308026    7.829246
C       9.781103    6.539936   17.023345
H       9.648229    5.564145   17.199245
C       1.324328   12.821172   17.898153
C       8.426494    7.279818   17.113314
H       8.028924    7.133109   18.007743
H       7.803570    6.910601   16.436745
C      11.526223   19.071364    9.825799
C       9.200630    8.982064   15.465153
H       8.565471    8.629766   14.793120
H       9.322995    9.949473   15.293082
C      11.521661    8.793213   16.380160
H      11.692718    9.753507   16.217603
H      12.385226    8.311850   16.318407
C      13.007305    9.088131   10.149306
C      10.735712    7.119424   18.039807
H      10.371477    6.992273   18.950679
H      11.605765    6.648952   17.986017
C       9.584334   19.614634   11.336135
H       8.955490   19.439908   10.592050
H       9.724324   18.764779   11.826296
C      10.939111    8.609536   17.769899
H      11.580988    8.978520   18.442468
C      15.902405   14.745900    5.204821
H      16.380820   15.525881    5.454706
C      10.908405   20.106164   10.781005
C      12.561327   19.438718    8.935677
H      12.848309   20.342849    8.917434
C       1.026790   19.102408   16.489272
H       1.461525   19.905051   16.751561
C      13.564131    9.258873    9.083073
C       0.992352   17.014699   15.310099
H       1.422271   16.371597   14.756865
C      10.640221    9.357179   12.990039
H       9.863536    9.853547   13.214809
C       2.547477   12.187357   17.777556
C      12.754022   17.193202    8.120210
C       8.613455    8.788039   16.872120
C       9.618594    9.328722   17.901982
H       9.260042    9.202244   18.815362
H       9.752162   10.299830   17.755370
C      -0.649873   13.416182   19.138581
H      -1.153079   13.408654   19.943902
C      13.154886   18.553964    8.116382
H      13.845351   18.841742    7.530796
C      11.207547    9.558965   11.761097
H      10.811949   10.170661   11.151870
C      13.414657   16.238599    7.239659
C       4.839223   10.909379   17.396622
C       0.569879   12.803063   19.069669
H       0.909967   12.354322   19.835939
C      15.552624    8.798387    7.737362
H      15.988350    8.426946    8.496378
C      15.521537    9.411506    5.426873
H      15.955952    9.445758    4.582061
C      13.976873   15.478021    6.537133
C       1.650554   18.202132   15.602978
C       6.874225   10.531677   16.163851
H       7.443145   10.808046   15.455084
C       8.983772   20.664956   12.285599
C       5.332382   10.001342   18.349914
H       4.845503    9.854349   19.152038
C       6.483136    9.336483   18.141262
H       6.748906    8.691001   18.785270
C       7.665039   20.176013   12.859871
C       3.593980   11.610456   17.599532
C      16.186608    8.847540    6.500762
H      17.064737    8.500313    6.395613
C       9.985500   20.902960   13.464771
H      10.143710   20.055769   13.950146
H       9.608337   21.561455   14.100778
C      11.893500   20.364864   11.918064
H      12.064692   19.522511   12.410369
H      12.752595   20.688472   11.550262
C      11.304233   21.430708   12.890499
H      11.948795   21.588515   13.638278
C       8.823045   22.046414   11.531388
H       8.486283   22.728295   12.163106
H       8.158203   21.946504   10.804263
C       5.604343   11.139622   16.295933
H       5.282356   11.712203   15.609563
C       5.203639   19.249867   13.820820
C      11.089484   22.731969   12.122888
H      10.747367   23.429967   12.735464
H      11.949582   23.043340   11.745361
C       2.932217   18.499637   14.984678
C      10.066286   22.483617   10.978172
H       9.924846   23.333084   10.468046
C      10.678247   21.410012   10.038280
H      11.538980   21.741329    9.677771
H      10.066587   21.253524    9.276488
C      11.137276   17.764929    9.804742
H      10.448841   17.470684   10.388490
C      11.762687   16.825848    8.899306
H      11.450937   15.927486    8.869578
C       3.957611   18.830773   14.475490
C       7.421677   18.929079   13.200606
H       8.119345   18.287917   13.139273
C       6.201563   18.535855   13.635138
H       6.096496   17.609036   13.819327
C       6.507354   21.014201   12.710560
H       6.576902   21.836867   12.238030
C       5.264113   20.623564   13.263776
H       4.512664   21.204320   13.276008
O       7.358713    7.909654    9.318833
O       3.980185    3.678714   12.651510
O       5.558194   11.920415   10.673978
O       5.550277    3.675960   11.132373
N       6.437014    9.910694    9.986043
C       5.616768    7.793927   10.951849
C       5.638317    6.402322   10.995349
H       6.327627    5.838342   10.353547
C       4.725655    8.532506   11.786944
C       6.543354    8.497648   10.022911
C       7.300396   10.597557    9.049287
N       4.763179    4.253474   11.890110
C       5.567745   10.696735   10.785650
C       3.850489    7.832939   12.693184
C       4.692625    9.955024   11.732883
C       8.435451   11.285179    9.512237
H       8.637340   11.345105   10.591614
C       3.879949    6.411434   12.716615
H       3.217637    5.849125   13.389314
C       3.821703   10.663538   12.567159
H       3.811227   11.761988   12.508867
C       7.007643   10.542849    7.675116
H       6.101748   10.023315    7.331163
C       2.977621    8.589625   13.532971
H       2.312349    8.056762   14.228818
C       4.755481    5.733942   11.873505
S      10.204276   12.491718    6.010400
O       9.369875   12.926872    4.836853
C       9.028251   11.806429    7.216276
C       9.303135   11.894520    8.591991
H      10.195722   12.436331    8.937169
C       7.874437   11.148596    6.754341
H       7.657763   11.117466    5.676588
C       2.970050    9.979437   13.469455
H       2.295729   10.554375   14.120157
O      11.125952   11.331416    5.666563
O      10.920247   13.606675    6.720467

322
Conf1_DMSO - DFT
Pd    -1.282358   15.121105   14.956323
Pd     -1.282358   15.121105   14.956323
N      12.422982    9.196358    3.093963
N      -2.073800   16.044147   13.331324
N      12.659161   11.848033    2.012417
N      -2.285435   13.444212   14.432013
C      -1.471050   16.077777   12.165551
H      -0.603745   15.699222   12.091298
C      -0.070874   18.186183    5.348939
H      -0.452693   18.819093    4.751084
C      -1.729261   12.567219   13.608889
H      -0.849222   12.720680   13.285803
C       1.065736   17.495454    4.939292
C      13.358346   11.884251    0.890672
H      14.209345   11.463165    0.859278
C      13.040266    8.324539    2.270840
H      13.907226    8.525445    1.935790
C      12.429215    7.157802    1.912877
H      12.873608    6.553660    1.329856
C      -0.662949   18.007680    6.552997
H      -1.434915   18.516388    6.776772
C      11.445260   12.437869    2.098558
H      10.958428   12.394278    2.913259
C      -0.156536   17.089295    7.469918
C       1.896054   19.202874    3.283473
H       1.049668   19.703614    3.395188
H       2.551629   19.557293    3.936038
C      -2.426271   11.413417   13.206898
C       1.651469   17.692066    3.557210
C       4.897966   16.403740    1.843964
C      -4.278570   12.153299   14.520068
H      -5.167065   12.036004   14.834980
C      -3.547354   13.257948   14.885688
H      -3.933233   13.901723   15.466871
C      -2.042959   16.641744   11.043806
C       2.432804   19.409834    1.849707
H       2.565678   20.385625    1.673807
C      10.889578   13.128598    0.974899
C       3.787413   18.669952    1.759737
H       4.184983   18.816661    0.865308
H       4.410337   19.039169    2.436307
C       0.687684    6.878406    9.047253
C       3.013277   16.967706    3.407899
H       3.648436   17.320004    4.079931
H       2.890911   16.000297    3.579970
C       0.692245   17.156557    2.492892
H       0.521188   16.196263    2.655449
H      -0.171320   17.637920    2.554645
C      -0.793398   16.861639    8.723746
C       1.478195   18.830346    0.833245
H       1.842429   18.957497   -0.077628
H       0.608142   19.300818    0.887035
C       2.629573    6.335136    7.536917
H       3.258417    6.509862    8.281001
H       2.489583    7.184991    7.046756
C       1.274796   17.340234    1.103153
H       0.632919   16.971250    0.430584
C      -3.688498   11.203870   13.668231
H      -4.166914   10.423890   13.418346
C       1.305502    5.843606    8.092047
C      -0.347420    6.511052    9.937375
H      -0.634402    5.606921    9.955618
C      11.187117    6.847362    2.383780
H      10.752381    6.044719    2.121491
C      -1.350224   16.690897    9.789978
C      11.221555    8.935071    3.562952
H      10.791635    9.578173    4.116187
C       1.573686   16.592591    5.883012
H       2.350371   16.096223    5.658242
C       9.666429   13.762413    1.095496
C      -0.540115    8.756568   10.752842
C       3.600452   17.161731    2.000932
C       2.595313   16.621048    0.971070
H       2.953865   16.747526    0.057690
H       2.461745   15.649940    1.117682
C      12.863780   12.533588   -0.265530
H      13.366986   12.541116   -1.070851
C      -0.940979    7.395806   10.756670
H      -1.631444    7.108028   11.342255
C       1.006359   16.390805    7.111955
H       1.401958   15.779109    7.721182
C      -1.200750    9.711171   11.633392
C       7.374684   15.040391    1.476430
C      11.644027   13.146707   -0.196617
H      11.303940   13.595448   -0.962888
C      -3.338718   17.151383   11.135690
H      -3.774444   17.522824   10.376674
C      -3.307630   16.538264   13.446179
H      -3.742045   16.504012   14.290991
C      -1.762967   10.471749   12.335919
C      10.563352    7.747638    3.270074
C       5.339681   15.418093    2.709201
H       4.770762   15.141724    3.417968
C       3.230135    5.284814    6.587453
C       6.881525   15.948428    0.523138
H       7.368403   16.095421   -0.278987
C       5.730771   16.613287    0.731790
H       5.465001   17.258769    0.087782
C       4.548868    5.773757    6.013181
C       8.619927   14.339314    1.273520
C      -3.972702   17.102230   12.372289
H      -4.850831   17.449457   12.477439
C       2.228407    5.046810    5.408281
H       2.070196    5.894001    4.922906
H       2.605570    4.388315    4.772274
C       0.320406    5.584906    6.954987
H       0.149215    6.427259    6.462683
H      -0.538688    5.261298    7.322790
C       0.909674    4.519062    5.982553
H       0.265112    4.361255    5.234774
C       3.390862    3.903356    7.341664
H       3.727624    3.221475    6.709945
H       4.055704    4.003266    8.068789
C       6.609563   14.810148    2.577118
H       6.931551   14.237567    3.263489
C       7.010267    6.699903    5.052232
C       1.124423    3.217801    6.750164
H       1.466540    2.519803    6.137587
H       0.264324    2.906430    7.127690
C       9.281690    7.450133    3.888373
C       2.147621    3.466153    7.894880
H       2.289061    2.616686    8.405006
C       1.535660    4.539758    8.834772
H       0.674927    4.208441    9.195281
H       2.147320    4.696246    9.596563
C       1.076630    8.184841    9.068309
H       1.765065    8.479086    8.484562
C       0.451220    9.123922    9.973745
H       0.762970   10.022284   10.003474
C       8.256296    7.118997    4.397561
C       4.792230    7.020691    5.672446
H       4.094561    7.661853    5.733778
C       6.012344    7.413915    5.237913
H       6.117411    8.340734    5.053725
C       5.706553    4.935569    6.162492
H       5.637004    4.112903    6.635022
C       6.949794    5.326206    5.609276
H       7.701242    4.745450    5.597044
Pd     13.388218   10.908435    3.647370
N      -0.317122   16.833182   15.509730
N      14.179660    9.985393    5.272370
N      -0.553301   14.181507   16.591277
N      14.391295   12.585328    4.171681
C      13.576909    9.951762    6.438142
H      12.709605   10.330318    6.512396
C      12.176734    7.843357   13.254754
H      12.558552    7.210447   13.852610
C      13.835121   13.462321    4.994805
H      12.955082   13.308860    5.317890
C      11.040123    8.534086   13.664402
C      -1.252487   14.145289   17.713022
H      -2.103485   14.566375   17.744415
C      -0.934407   17.705001   16.332854
H      -1.801366   17.504095   16.667904
C      -0.323356   18.871738   16.690817
H      -0.767748   19.475880   17.273837
C      12.768809    8.021860   12.050697
H      13.540774    7.513152   11.826922
C       0.660599   13.591671   16.505136
H       1.147431   13.635262   15.690435
C      12.262396    8.940245   11.133775
C      10.209806    6.826666   15.320221
H      11.056191    6.325926   15.208505
H       9.554231    6.472247   14.667656
C      14.532130   14.616123    5.396795
C      10.454390    8.337474   15.046484
C       7.207894    9.625800   16.759730
C      16.384430   13.876241    4.083626
H      17.272925   13.993536    3.768714
C      15.653214   12.771592    3.718006
H      16.039092   12.127817    3.136823
C      14.148819    9.387796    7.559888
C       9.673056    6.619706   16.753987
H       9.540182    5.643915   16.929887
C       1.216281   12.900942   17.628795
C       8.318447    7.359588   16.843956
H       7.920877    7.212879   17.738385
H       7.695523    6.990371   16.167387
C      11.418176   19.151134    9.556441
C       9.092583    9.061834   15.195795
H       8.457424    8.709536   14.523762
H       9.214948   10.029243   15.023724
C      11.413614    8.872983   16.110802
H      11.584671    9.833277   15.948245
H      12.277179    8.391620   16.049049
C      12.899258    9.167901    9.879948
C      10.627665    7.199194   17.770449
H      10.263430    7.072043   18.681321
H      11.497718    6.728722   17.716659
C       9.476287   19.694404   11.066777
H       8.847443   19.519678   10.322692
H       9.616277   18.844549   11.556938
C      10.831064    8.689306   17.500541
H      11.472941    9.058290   18.173110
C      15.794358   14.825670    4.935463
H      16.272773   15.605651    5.185348
C      10.800358   20.185934   10.511647
C      12.453280   19.518488    8.666319
H      12.740262   20.422619    8.648076
C       0.918743   19.182178   16.219914
H       1.353478   19.984821   16.482203
C      13.456084    9.338643    8.813715
C       0.884305   17.094469   15.040741
H       1.314224   16.451367   14.487507
C      10.532174    9.436949   12.720681
H       9.755489    9.933317   12.945451
C       2.439430   12.267127   17.508198
C      12.645975   17.272972    7.850852
C       8.505408    8.867809   16.602762
C       9.510547    9.408492   17.632624
H       9.151995    9.282014   18.546004
H       9.644115   10.379600   17.486012
C      -0.757920   13.495952   18.869223
H      -1.261126   13.488424   19.674544
C      13.046839   18.633734    7.847024
H      13.737304   18.921512    7.261438
C      11.099500    9.638735   11.491739
H      10.703902   10.250431   10.882512
C      13.306610   16.318369    6.970301
C       4.731176   10.989149   17.127264
C       0.461832   12.882833   18.800311
H       0.801920   12.434092   19.566581
C      15.444577    8.878157    7.468004
H      15.880303    8.506716    8.227020
C      15.413490    9.491276    5.157515
H      15.847905    9.525528    4.312703
C      13.868826   15.557791    6.267775
C       1.542507   18.281902   15.333620
C       6.766178   10.611447   15.894493
H       7.335098   10.887816   15.185726
C       8.875725   20.744726   12.016241
C       5.224335   10.081112   18.080556
H       4.737456    9.934119   18.882680
C       6.375089    9.416253   17.871904
H       6.640859    8.770771   18.515912
C       7.556992   20.255783   12.590513
C       3.485933   11.690226   17.330174
C      16.078561    8.927310    6.231404
H      16.956690    8.580083    6.126255
C       9.877453   20.982730   13.195413
H      10.035663   20.135539   13.680788
H       9.500290   21.641225   13.831420
C      11.785453   20.444634   11.648706
H      11.956645   19.602281   12.141011
H      12.644548   20.768242   11.280904
C      11.196186   21.510478   12.621141
H      11.840748   21.668285   13.368920
C       8.714998   22.126184   11.262030
H       8.378236   22.808065   11.893748
H       8.050156   22.026274   10.534905
C       5.496296   11.219392   16.026575
H       5.174309   11.791973   15.340205
C       5.095592   19.329637   13.551462
C      10.981437   22.811739   11.853530
H      10.639320   23.509737   12.466106
H      11.841535   23.123110   11.476003
C       2.824170   18.579407   14.715320
C       9.958239   22.563387   10.708814
H       9.816799   23.412854   10.198688
C      10.570200   21.489782    9.768922
H      11.430933   21.821099    9.408413
H       9.958540   21.333294    9.007130
C      11.029229   17.844699    9.535384
H      10.340794   17.550454   10.119132
C      11.654640   16.905618    8.629948
H      11.342890   16.007256    8.600220
C       3.849564   18.910543   14.206132
C       7.313630   19.008849   12.931248
H       8.011298   18.367687   12.869915
C       6.093516   18.615625   13.365780
H       5.988449   17.688806   13.549969
C       6.399307   21.093971   12.441202
H       6.468855   21.916637   11.968672
C       5.156066   20.703334   12.994418
H       4.404617   21.284090   13.006650
O       7.449620    7.842656    8.945671
O       4.561573    3.228462   12.229303
O       5.316815   11.634560   10.447500
O       5.918895    3.398791   10.525790
N       6.369570    9.734897    9.691357
C       5.739858    7.518284   10.583632
C       5.869425    6.131623   10.566486
H       6.581163    5.647932    9.885118
C       4.813743    8.149519   11.466224
C       6.593819    8.332206    9.675559
C       7.181902   10.514713    8.778953
N       5.193899    3.886477   11.399426
C       5.444401   10.413321   10.523341
C       4.024495    7.347580   12.367456
C       4.662583    9.565641   11.465893
C       8.293047   11.228576    9.260213
H       8.495439   11.263739   10.340619
C       4.173528    5.933846   12.338405
H       3.583518    5.294713   13.009584
C       3.761124   10.162744   12.352059
H       3.648355   11.256730   12.342046
C       6.887823   10.495544    7.404142
H       5.999129    9.956741    7.045510
C       3.116456    7.995028   13.258592
H       2.517545    7.382539   13.949076
C       5.070407    5.362050   11.442082
S      10.056693   12.537109    5.787545
O       9.227455   12.982556    4.614289
C       8.876932   11.821447    6.977476
C       9.143526   11.886247    8.356447
H      10.021299   12.441888    8.717414
C       7.736714   11.150588    6.499835
H       7.520961   11.139236    5.421426
C       2.993523    9.380268   13.248920
H       2.292554    9.872284   13.938809
O      10.988618   11.388048    5.434952
O      10.759487   13.646690    6.518624
C       3.741022   14.865077   12.780423
H       3.439050   15.836747   12.344397
H       4.618715   14.442587   12.252988
H       3.958142   14.962437   13.860462
S       2.355431   13.683305   12.623834
C       2.140846   13.797919   10.812112
H       1.990486   14.857146   10.527807
H       1.253555   13.190276   10.553492
H       3.045782   13.374412   10.332820
O       1.113231   14.347775   13.275248

311
Conf2 - DFT
Pd     -1.174311   15.041335   15.225681
N      12.531029    9.116588    3.363321
N      -1.965753   15.964377   13.600682
N      12.767208   11.768263    2.281775
N      -2.177388   13.364442   14.701371
C      -1.363003   15.998008   12.434909
H      -0.495698   15.619452   12.360656
C       0.037173   18.106413    5.618297
H      -0.344646   18.739323    5.020442
C      -1.621214   12.487449   13.878247
H      -0.741175   12.640910   13.555161
C       1.173783   17.415684    5.208650
C      13.466393   11.804481    1.160030
H      14.317392   11.383395    1.128636
C      13.148313    8.244769    2.540198
H      14.015273    8.445675    2.205148
C      12.537262    7.078032    2.182235
H      12.981655    6.473890    1.599214
C      -0.554902   17.927910    6.822355
H      -1.326868   18.436618    7.046130
C      11.553307   12.358099    2.367916
H      11.066475   12.314508    3.182617
C      -0.048489   17.009525    7.739276
C       2.004101   19.123104    3.552831
H       1.157715   19.623844    3.664546
H       2.659676   19.477523    4.205396
C      -2.318224   11.333647   13.476256
C       1.759516   17.612296    3.826568
C       5.006013   16.323970    2.113322
C      -4.170523   12.073529   14.789426
H      -5.059018   11.956234   15.104338
C      -3.439307   13.178178   15.155046
H      -3.825186   13.821953   15.736229
C      -1.934912   16.561974   11.313164
C       2.540851   19.330064    2.119065
H       2.673725   20.305855    1.943165
C      10.997625   13.048828    1.244257
C       3.895460   18.590182    2.029095
H       4.293030   18.736891    1.134666
H       4.518384   18.959399    2.705665
C       0.795731    6.798636    9.316611
C       3.121324   16.887936    3.677257
H       3.756483   17.240234    4.349289
H       2.998958   15.920527    3.849328
C       0.800292   17.076787    2.762250
H       0.629235   16.116493    2.924807
H      -0.063273   17.558150    2.824003
C      -0.685351   16.781869    8.993104
C       1.586242   18.750576    1.102603
H       1.950476   18.877727    0.191730
H       0.716189   19.221048    1.156393
C       2.737620    6.255366    7.806275
H       3.366464    6.430092    8.550359
H       2.597630    7.105221    7.316114
C       1.382843   17.260464    1.372511
H       0.740966   16.891480    0.699942
C      -3.580451   11.124100   13.937589
H      -4.058867   10.344120   13.687704
C       1.413549    5.763836    8.361405
C      -0.239373    6.431282   10.206733
H      -0.526355    5.527151   10.224976
C      11.295164    6.767592    2.653138
H      10.860428    5.964949    2.390849
C      -1.242178   16.611127   10.059336
C      11.329602    8.855301    3.832310
H      10.899682    9.498403    4.385545
C       1.681733   16.512821    6.152370
H       2.458418   16.016453    5.927600
C       9.774476   13.682643    1.364854
C      -0.432068    8.676798   11.022199
C       3.708499   17.081961    2.270290
C       2.703360   16.541278    1.240428
H       3.061912   16.667756    0.327048
H       2.569792   15.570170    1.387040
C      12.971827   12.453818    0.003828
H      13.475033   12.461346   -0.801493
C      -0.832932    7.316036   11.026028
H      -1.523397    7.028258   11.611613
C       1.114406   16.311035    7.381313
H       1.510005   15.699339    7.990540
C      -1.092703    9.631401   11.902750
C       7.482731   14.960621    1.745788
C      11.752074   13.066937    0.072741
H      11.411987   13.515678   -0.693530
C      -3.230671   17.071613   11.405048
H      -3.666397   17.443054   10.646032
C      -3.199583   16.458494   13.715537
H      -3.633998   16.424242   14.560349
C      -1.654920   10.391979   12.605277
C      10.671399    7.667868    3.539432
C       5.447728   15.338323    2.978559
H       4.878809   15.061954    3.687326
C       3.338182    5.205044    6.856811
C       6.989572   15.868658    0.792496
H       7.476450   16.015651   -0.009629
C       5.838818   16.533517    1.001148
H       5.573048   17.178999    0.357140
C       4.656915    5.693987    6.282539
C       8.727974   14.259544    1.542878
C      -3.864655   17.022460   12.641647
H      -4.742784   17.369687   12.746797
C       2.336454    4.967040    5.677639
H       2.178243    5.814231    5.192264
H       2.713617    4.308545    5.041632
C       0.428453    5.505136    7.224345
H       0.257262    6.347489    6.732041
H      -0.430641    5.181528    7.592148
C       1.017721    4.439292    6.251911
H       0.373159    4.281485    5.504132
C       3.498909    3.823586    7.611022
H       3.835671    3.141705    6.979303
H       4.163751    3.923496    8.338147
C       6.717610   14.730378    2.846476
H       7.039598   14.157797    3.532847
C       7.118314    6.620133    5.321590
C       1.232470    3.138031    7.019522
H       1.574587    2.440033    6.406945
H       0.372371    2.826660    7.397048
C       9.389737    7.370363    4.157731
C       2.255668    3.386383    8.164238
H       2.397108    2.536916    8.674364
C       1.643707    4.459988    9.104130
H       0.782974    4.128671    9.464639
H       2.255367    4.616476    9.865921
C       1.184677    8.105071    9.337667
H       1.873112    8.399316    8.753920
C       0.559267    9.044152   10.243103
H       0.871017    9.942514   10.272832
C       8.364343    7.039227    4.666919
C       4.900277    6.940921    5.941804
H       4.202608    7.582083    6.003136
C       6.120391    7.334145    5.507272
H       6.225458    8.260964    5.323083
C       5.814600    4.855799    6.431850
H       5.745051    4.033133    6.904380
C       7.057841    5.246436    5.878634
H       7.809289    4.665680    5.866402
Pd     13.496265   10.828665    3.916728
N      -0.209075   16.753412   15.779088
N      14.287707    9.905623    5.541728
N      -0.445254   14.101737   16.860635
N      14.499342   12.505558    4.441039
C      13.684956    9.871992    6.707500
H      12.817652   10.250548    6.781754
C      12.284781    7.763587   13.524112
H      12.666599    7.130677   14.121968
C      13.943168   13.382551    5.264163
H      13.063129   13.229090    5.587248
C      11.148170    8.454316   13.933760
C      -1.144440   14.065519   17.982380
H      -1.995438   14.486605   18.013773
C      -0.826360   17.625231   16.602212
H      -1.693319   17.424325   16.937262
C      -0.215309   18.791968   16.960175
H      -0.659701   19.396110   17.543195
C      12.876856    7.942090   12.320055
H      13.648821    7.433382   12.096280
C       0.768646   13.511901   16.774494
H       1.255478   13.555492   15.959793
C      12.370443    8.860475   11.403133
C      10.317853    6.746896   15.589579
H      11.164238    6.246156   15.477863
H       9.662278    6.392477   14.937014
C      14.640177   14.536353    5.666153
C      10.562437    8.257704   15.315842
C       7.315941    9.546030   17.029088
C      16.492477   13.796471    4.352984
H      17.380972   13.913766    4.038072
C      15.761261   12.691822    3.987364
H      16.147139   12.048047    3.406181
C      14.256866    9.308026    7.829246
C       9.781103    6.539936   17.023345
H       9.648229    5.564145   17.199245
C       1.324328   12.821172   17.898153
C       8.426494    7.279818   17.113314
H       8.028924    7.133109   18.007743
H       7.803570    6.910601   16.436745
C      11.526223   19.071364    9.825799
C       9.200630    8.982064   15.465153
H       8.565471    8.629766   14.793120
H       9.322995    9.949473   15.293082
C      11.521661    8.793213   16.380160
H      11.692718    9.753507   16.217603
H      12.385226    8.311850   16.318407
C      13.007305    9.088131   10.149306
C      10.735712    7.119424   18.039807
H      10.371477    6.992273   18.950679
H      11.605765    6.648952   17.986017
C       9.584334   19.614634   11.336135
H       8.955490   19.439908   10.592050
H       9.724324   18.764779   11.826296
C      10.939111    8.609536   17.769899
H      11.580988    8.978520   18.442468
C      15.902405   14.745900    5.204821
H      16.380820   15.525881    5.454706
C      10.908405   20.106164   10.781005
C      12.561327   19.438718    8.935677
H      12.848309   20.342849    8.917434
C       1.026790   19.102408   16.489272
H       1.461525   19.905051   16.751561
C      13.564131    9.258873    9.083073
C       0.992352   17.014699   15.310099
H       1.422271   16.371597   14.756865
C      10.640221    9.357179   12.990039
H       9.863536    9.853547   13.214809
C       2.547477   12.187357   17.777556
C      12.754022   17.193202    8.120210
C       8.613455    8.788039   16.872120
C       9.618594    9.328722   17.901982
H       9.260042    9.202244   18.815362
H       9.752162   10.299830   17.755370
C      -0.649873   13.416182   19.138581
H      -1.153079   13.408654   19.943902
C      13.154886   18.553964    8.116382
H      13.845351   18.841742    7.530796
C      11.207547    9.558965   11.761097
H      10.811949   10.170661   11.151870
C      13.414657   16.238599    7.239659
C       4.839223   10.909379   17.396622
C       0.569879   12.803063   19.069669
H       0.909967   12.354322   19.835939
C      15.552624    8.798387    7.737362
H      15.988350    8.426946    8.496378
C      15.521537    9.411506    5.426873
H      15.955952    9.445758    4.582061
C      13.976873   15.478021    6.537133
C       1.650554   18.202132   15.602978
C       6.874225   10.531677   16.163851
H       7.443145   10.808046   15.455084
C       8.983772   20.664956   12.285599
C       5.332382   10.001342   18.349914
H       4.845503    9.854349   19.152038
C       6.483136    9.336483   18.141262
H       6.748906    8.691001   18.785270
C       7.665039   20.176013   12.859871
C       3.593980   11.610456   17.599532
C      16.186608    8.847540    6.500762
H      17.064737    8.500313    6.395613
C       9.985500   20.902960   13.464771
H      10.143710   20.055769   13.950146
H       9.608337   21.561455   14.100778
C      11.893500   20.364864   11.918064
H      12.064692   19.522511   12.410369
H      12.752595   20.688472   11.550262
C      11.304233   21.430708   12.890499
H      11.948795   21.588515   13.638278
C       8.823045   22.046414   11.531388
H       8.486283   22.728295   12.163106
H       8.158203   21.946504   10.804263
C       5.604343   11.139622   16.295933
H       5.282356   11.712203   15.609563
C       5.203639   19.249867   13.820820
C      11.089484   22.731969   12.122888
H      10.747367   23.429967   12.735464
H      11.949582   23.043340   11.745361
C       2.932217   18.499637   14.984678
C      10.066286   22.483617   10.978172
H       9.924846   23.333084   10.468046
C      10.678247   21.410012   10.038280
H      11.538980   21.741329    9.677771
H      10.066587   21.253524    9.276488
C      11.137276   17.764929    9.804742
H      10.448841   17.470684   10.388490
C      11.762687   16.825848    8.899306
H      11.450937   15.927486    8.869578
C       3.957611   18.830773   14.475490
C       7.421677   18.929079   13.200606
H       8.119345   18.287917   13.139273
C       6.201563   18.535855   13.635138
H       6.096496   17.609036   13.819327
C       6.507354   21.014201   12.710560
H       6.576902   21.836867   12.238030
C       5.264113   20.623564   13.263776
H       4.512664   21.204320   13.276008
O       7.843061    8.235244   10.205214
O       5.482218   12.172153   10.447363
N       6.646962   10.194119   10.326756
C       6.008293    8.273897   11.743256
C       6.192313    6.950379   12.158612
H       7.010751    6.365861   11.712937
C       4.957020    9.053627   12.302326
C       6.912961    8.854015   10.714428
C       7.486661   10.758010    9.290397
H       5.500855    5.328595   13.441235
C       5.626944   11.020415   10.849308
C       4.089382    8.468868   13.293932
C       4.754753   10.405653   11.889328
C       8.561869   11.594375    9.635253
H       8.755714   11.832384   10.691562
C       4.304893    7.113653   13.691968
H       3.640640    6.668498   14.447932
C       3.731923   11.168792   12.443867
H       3.580060   12.208432   12.126425
C       7.206299   10.466248    7.943699
H       6.349394    9.824971    7.691062
C       3.046349    9.261023   13.844967
H       2.367533    8.843088   14.600813
C       5.339475    6.371350   13.131256
S      10.192725   12.463497    5.971453
O       9.288571   12.758959    4.805798
C       9.104501   11.824288    7.279982
C       9.376527   12.129218    8.624433
H      10.220939   12.787976    8.873523
C       8.016751   11.002910    6.933311
H       7.800377   10.797092    5.874612
C       2.893462   10.577596   13.417270
N       1.813016   11.392708   14.002894
O      11.158489   11.326180    5.678304
O      10.875910   13.667283    6.557432
O       1.058816   10.861609   14.823091
O       1.721621   12.574031   13.636458

11
DMSO
C      2.121881    1.412056    1.722625
C       2.121881    1.412056    1.722625
H       1.924564    2.389199    1.239756
H       2.888111    0.831763    1.172339
H       2.429463    1.552305    2.776187
S       0.551928    0.456857    1.774609
C       0.203707    0.494785   -0.030045
H       0.162738    1.552061   -0.357705
H      -0.780423    0.006734   -0.162856
H       0.988918   -0.070070   -0.569554
O      -0.490885    1.374310    2.434645
