74
A-DFT
C       5.427970   -3.286480   -0.058222
C       6.037740   -2.744650    1.066130
C       2.023040    1.575870   -3.938870
C       4.128460   -2.891480   -0.357898
C       1.689800    2.901690   -3.735210
C       5.357570   -1.829100    1.876460
C       3.154860    2.889320   -0.443661
C       1.346540    0.531816   -3.279670
C       3.437140   -1.971540    0.449029
C       4.060340   -1.436640    1.579820
C       2.718760    1.601670   -0.110387
C       2.532000    3.981480    0.126549
C       1.809190   -2.347000   -1.062780
C       0.638152    3.223570   -2.858150
N       2.144990   -1.681220    0.024701
C       0.301158    0.794147   -2.401530
C       0.249764    4.569910   -2.551180
S       0.326172   -2.379200   -1.940560
C      -0.042858    2.161510   -2.221560
N       1.733740    1.393840    0.756807
C       1.478390    3.788760    1.034910
C       1.109200    2.461130    1.329820
C      -0.753333    4.845190   -1.672970
Pt     -0.813852   -0.435663   -1.264860
C       0.752081    4.844880    1.673510
Pt      0.813999   -0.436009    1.265180
C      -1.109870    2.461330   -1.329460
C      -1.479420    3.788850   -1.034490
N      -1.734090    1.393850   -0.756462
C       0.042223    2.160990    2.221840
S      -0.325662   -2.379930    1.940300
C      -0.250948    4.569280    2.551710
C      -0.301528    0.793542    2.401620
N      -2.144620   -1.681680   -0.024823
C      -1.808520   -2.348060    1.062210
C      -0.639068    3.222820    2.858490
C      -2.533110    3.981250   -0.126149
C      -4.060170   -1.436830   -1.579680
C      -3.436620   -1.972380   -0.449392
C      -2.719130    1.601380    0.110794
C      -5.357280   -1.829580   -1.876470
C      -1.347000    0.530870    3.279550
C      -3.155610    2.888890    0.444079
C      -4.127440   -2.893310    0.356821
C      -1.690730    2.900610    3.735400
C      -6.036980   -2.746080   -1.066810
C      -5.426840   -3.288590    0.057003
C      -2.023770    1.574700    3.938830
H       5.952120   -4.003030   -0.687740
H       7.054320   -3.039660    1.319480
H       2.832860    1.326990   -4.624790
H       2.229270    3.700310   -4.245210
H       3.958260    3.006720   -1.166010
H       1.650200   -0.497617   -3.471550
H       5.849570   -1.422310    2.758060
H       3.162450    0.715093   -0.561216
H       2.841060    4.995770   -0.128023
H       0.787212    5.384090   -3.039510
H       3.510740   -0.736598    2.210020
H       1.026330    5.874670    1.443480
H      -1.027840    5.874900   -1.442870
H      -3.510970   -0.736063   -2.209420
H      -0.788586    5.383290    3.040110
H      -2.842460    4.995440    0.128455
H      -5.849570   -1.422230   -2.757650
H      -3.162530    0.714717    0.561744
H      -1.650460   -0.498662    3.471230
H      -3.958920    3.006080    1.166570
H      -2.230390    3.699060    4.245470
H      -7.053470   -3.041260   -1.320270
H      -5.950590   -4.005870    0.686016
H      -2.833630    1.325570    4.624620
S      -3.104020   -3.381780    1.687700
S       3.105290   -3.379410   -1.689200
80
AHg-01-DFT
C       5.697800   -2.598990   -2.884830
C       6.771430   -1.979930   -2.260650
C       0.636425    1.728210   -3.885790
C       4.423820   -2.368260   -2.373020
C       0.278057    3.010390   -3.520160
C       6.580290   -1.155780   -1.144200
C       3.289870    3.234850   -1.507220
C       0.488345    0.640294   -3.001060
C       4.222060   -1.538790   -1.258030
C       5.312590   -0.928798   -0.632464
C       3.101390    1.909360   -1.102530
C       2.995120    4.259050   -0.628386
C       2.087570   -2.143020   -1.617390
C      -0.258857    3.256080   -2.241080
N       2.891670   -1.426130   -0.865005
C      -0.002774    0.848208   -1.722570
C      -0.688294    4.550770   -1.797770
S       0.375835   -2.374540   -1.435020
C      -0.392699    2.161770   -1.358720
N       2.648430    1.604450    0.109685
C       2.507360    3.961400    0.656041
C       2.346050    2.601800    0.987505
C      -1.223760    4.739360   -0.560597
Pt     -0.311512   -0.471395   -0.194044
C       2.150390    4.939280    1.640180
Pt      2.240060   -0.311238    0.906902
C      -0.946376    2.372950   -0.066577
C      -1.373940    3.646340    0.351838
N      -1.039910    1.282190    0.743493
C       1.845180    2.194880    2.253930
S       1.854780   -2.384350    1.951540
C       1.674430    4.560980    2.858550
C       1.695390    0.805720    2.498300
N      -0.791498   -1.783250    1.517500
C       0.141470   -2.542470    2.066210
C       1.505830    3.179630    3.207550
C      -1.912060    3.754910    1.644930
C      -3.283990   -1.551320    1.545310
C      -2.081180   -2.192950    1.866650
C      -1.536910    1.407390    1.971260
C      -4.485700   -2.120940    1.945850
C       1.227500    0.424539    3.745320
C      -1.985770    2.639090    2.455370
C      -2.116800   -3.355690    2.652180
C       1.015740    2.745960    4.454680
C      -4.503720   -3.308080    2.684480
C      -3.319060   -3.927730    3.059020
C       0.893847    1.394840    4.712690
H       5.848540   -3.247170   -3.745040
H       7.776750   -2.144190   -2.641930
H       1.028650    1.543280   -4.884540
H       0.383654    3.835320   -4.223830
H       3.664180    3.435890   -2.507260
H       0.758718   -0.359817   -3.339160
H       7.440950   -0.694095   -0.665317
H       3.309670    1.074820   -1.770090
H       3.133230    5.299320   -0.922314
H      -0.590185    5.390070   -2.485570
H       5.159610   -0.302242    0.246768
H       2.277090    5.992990    1.394980
H      -1.559260    5.726250   -0.245100
H      -3.292300   -0.578046    1.050470
H       1.417620    5.315560    3.601880
H      -2.263740    4.722550    2.001210
H      -5.415390   -1.621230    1.681710
H      -1.570810    0.506297    2.580230
H       1.115040   -0.630235    3.994700
H      -2.390870    2.695890    3.461800
H       0.752211    3.482450    5.213270
H      -5.454190   -3.740550    2.988000
H      -3.328890   -4.835800    3.658100
H       0.534019    1.064260    5.686040
S      -0.485454   -3.875990    3.019100
S       2.884970   -2.993260   -2.927670
Hg     -2.597200   -0.624806   -1.464700
Cl     -5.308190    0.686750   -1.256530
O      -4.179480    1.463790   -0.688434
O      -6.184320    1.489550   -2.075210
O      -5.990430   -0.067197   -0.217709
O      -4.626410   -0.361002   -2.222430
100
AHg-02-DFT
C       4.667000   -3.579000   -3.961000
C       5.946000   -3.064000   -3.797000
C       0.056000    1.306000   -3.851000
C       3.667000   -3.132000   -3.102000
C       0.023000    2.655000   -3.555000
C       6.223000   -2.130000   -2.791000
C       3.520000    2.619000   -2.621000
C       0.056000    0.329000   -2.834000
C       3.934000   -2.192000   -2.093000
C       5.228000   -1.689000   -1.932000
C       3.326000    1.374000   -2.013000
C       3.665000    3.742000   -1.830000
C       1.751000   -2.515000   -1.669000
C      -0.022000    3.082000   -2.212000
N       2.832000   -1.860000   -1.311000
C       0.046000    0.708000   -1.499000
C      -0.096000    4.460000   -1.820000
S       0.180000   -2.505000   -0.929000
C      -0.010000    2.094000   -1.205000
N       3.286000    1.237000   -0.691000
C       3.613000    3.624000   -0.431000
C       3.420000    2.335000    0.104000
C      -0.147000    4.826000   -0.510000
Pt      0.122000   -0.416000    0.200000
C       3.728000    4.721000    0.483000
Pt      2.969000   -0.527000    0.431000
C      -0.059000    2.490000    0.160000
C      -0.128000    3.844000    0.533000
N      -0.032000    1.491000    1.082000
C       3.343000    2.111000    1.506000
S       2.722000   -2.412000    1.816000
C       3.659000    4.518000    1.827000
C       3.141000    0.781000    1.959000
N       0.142000   -1.501000    2.118000
C       1.147000   -2.267000    2.501000
C       3.466000    3.211000    2.384000
C      -0.159000    4.136000    1.907000
C      -2.164000   -0.916000    2.842000
C      -0.975000   -1.641000    2.941000
C      -0.057000    1.788000    2.377000
C      -3.182000   -1.162000    3.750000
C       3.094000    0.582000    3.330000
C      -0.114000    3.110000    2.827000
C      -0.822000   -2.582000    3.971000
C       3.396000    2.961000    3.767000
C      -3.030000   -2.123000    4.755000
C      -1.846000   -2.839000    4.878000
C       3.223000    1.668000    4.221000
H       4.455000   -4.312000   -4.736000
H       6.744000   -3.397000   -4.456000
H       0.073000    0.982000   -4.891000
H       0.016000    3.398000   -4.353000
H       3.553000    2.681000   -3.705000
H       0.057000   -0.726000   -3.109000
H       7.236000   -1.751000   -2.675000
H       3.187000    0.469000   -2.601000
H       3.816000    4.723000   -2.281000
H      -0.110000    5.220000   -2.602000
H       5.439000   -0.976000   -1.134000
H       3.879000    5.721000    0.076000
H      -0.203000    5.877000   -0.229000
H      -2.285000   -0.146000    2.085000
H       3.756000    5.361000    2.512000
H      -0.216000    5.174000    2.233000
H      -4.096000   -0.574000    3.678000
H      -0.025000    0.950000    3.071000
H       2.968000   -0.420000    3.739000
H      -0.142000    3.304000    3.895000
H       3.494000    3.788000    4.469000
H      -3.837000   -2.300000    5.464000
H      -1.717000   -3.575000    5.669000
H       3.187000    1.475000    5.292000
S       0.792000   -3.258000    3.912000
S       1.976000   -3.580000   -3.051000
Hg     -2.429000   -0.485000   -0.638000
Cl     -3.935000    2.020000    0.877000
O      -2.937000    2.245000   -0.216000
O      -5.128000    2.823000    0.648000
O      -3.313000    2.293000    2.171000
O      -4.297000    0.553000    0.808000
S      -5.415000   -1.959000   -0.560000
O      -3.912000   -2.256000   -0.377000
C      -6.037000   -3.530000   -1.194000
H      -7.132000   -3.507000   -1.235000
H      -5.625000   -3.663000   -2.198000
H      -5.684000   -4.334000   -0.538000
C      -6.095000   -2.072000    1.105000
H      -5.773000   -1.170000    1.632000
H      -7.189000   -2.110000    1.053000
H      -5.684000   -2.967000    1.586000
S      -4.597000    1.294000   -2.495000
O      -3.657000    0.063000   -2.534000
C      -5.724000    0.930000   -3.856000
H      -6.343000    0.083000   -3.545000
H      -6.359000    1.801000   -4.051000
H      -5.138000    0.659000   -4.741000
C      -3.653000    2.604000   -3.293000
H      -4.296000    3.480000   -3.431000
H      -2.831000    2.851000   -2.610000
H      -3.263000    2.235000   -4.249000
105
AHg-03-DFT
C       4.227560   -3.928670   -3.918970
C       5.555010   -3.560910   -3.754180
C       0.146163    1.345500   -3.857500
C       3.285430   -3.369260   -3.059760
C       0.281108    2.696010   -3.594380
C       5.936540   -2.662430   -2.748700
C       3.742050    2.361360   -2.628840
C       0.045795    0.397974   -2.818940
C       3.656950   -2.462990   -2.053070
C       4.999760   -2.108880   -1.891170
C       3.435210    1.145030   -2.009700
C       3.968210    3.479230   -1.849040
C       1.455030   -2.559430   -1.622120
C       0.323193    3.151800   -2.261890
N       2.596780   -2.017250   -1.266740
C       0.097868    0.802607   -1.492580
C       0.497138    4.530140   -1.902710
S      -0.096728   -2.401680   -0.846119
C       0.216888    2.192510   -1.229900
N       3.364830    1.028560   -0.686746
C       3.901570    3.381010   -0.448260
C       3.600320    2.117530    0.098247
C       0.561273    4.928260   -0.601770
Pt      0.059409   -0.289375    0.228454
C       4.137990    4.466910    0.455242
Pt      2.862480   -0.679594    0.453784
C       0.272340    2.621950    0.125743
C       0.443250    3.979310    0.464797
N       0.148510    1.652850    1.075250
C       3.530060    1.909790    1.503350
S       2.421040   -2.510150    1.859460
C       4.096610    4.273600    1.802940
C       3.189020    0.614180    1.970110
N      -0.053152   -1.337340    2.158790
C       0.871624   -2.206040    2.541460
C       3.797740    2.991200    2.371920
C       0.489784    4.301430    1.833180
C      -2.303510   -0.545445    2.887850
C      -1.181570   -1.375270    2.975340
C       0.212939    1.975360    2.365220
C      -3.335370   -0.702275    3.803150
C       3.153530    0.424710    3.343540
C       0.370334    3.302120    2.781340
C      -1.119530   -2.334300    4.000240
C       3.740200    2.753140    3.758400
C      -3.271330   -1.679580    4.801510
C      -2.159040   -2.503950    4.909540
C       3.433200    1.489390    4.224440
H       3.934180   -4.635240   -4.691930
H       6.310940   -3.984550   -4.411390
H       0.120789    0.998036   -4.889820
H       0.368045    3.415000   -4.408720
H       3.798000    2.406530   -3.713060
H      -0.078743   -0.655112   -3.072350
H       6.986920   -2.405810   -2.631400
H       3.233290    0.245534   -2.589730
H       4.207190    4.437980   -2.309290
H       0.589631    5.265200   -2.702240
H       5.294790   -1.427730   -1.092500
H       4.380160    5.444570    0.039999
H       0.707425    5.977700   -0.348589
H      -2.347010    0.223369    2.114670
H       4.305080    5.102220    2.479810
H       0.627811    5.339350    2.136010
H      -4.202610   -0.044482    3.757210
H       0.140844    1.153280    3.075580
H       2.927120   -0.555665    3.762330
H       0.417485    3.521700    3.844430
H       3.956110    3.564320    4.453150
H      -4.087380   -1.784220    5.512900
H      -2.094510   -3.254190    5.694610
H       3.413050    1.303310    5.297290
S       0.416580   -3.166000    3.940980
S       1.555770   -3.632970   -3.003980
Hg     -2.488680   -0.290565   -0.605467
O      -4.501420    1.081300    0.034335
S      -5.326690   -2.119320   -0.231275
O      -3.784550   -2.156710   -0.163972
C      -5.744530   -3.839860   -0.570577
H      -6.824960   -3.985200   -0.460723
H      -5.441200   -4.056480   -1.598870
H      -5.186130   -4.476150    0.125048
C      -5.833270   -2.071610    1.500420
H      -5.543790   -1.088890    1.888290
H      -6.918360   -2.205210    1.576540
H      -5.296050   -2.854400    2.049110
S      -4.136850    1.441910   -2.943080
O      -3.570500    0.038982   -2.633060
C      -5.924540    1.211970   -2.915840
H      -6.189960    0.999889   -1.874990
H      -6.422470    2.124700   -3.263630
H      -6.181580    0.359910   -3.555680
C      -3.918820    1.571790   -4.727110
H      -4.448970    2.454550   -5.101810
H      -2.845930    1.671240   -4.916280
H      -4.298430    0.656033   -5.194080
S      -4.531110    2.205670    1.083590
C      -5.790080    3.355950    0.488586
H      -5.813750    4.237110    1.139660
H      -5.558540    3.644950   -0.543382
H      -6.757300    2.845900    0.532187
C      -3.087590    3.227480    0.712432
H      -3.070790    3.448940   -0.363883
H      -3.115510    4.149160    1.305590
H      -2.201670    2.642140    0.985276
90
AHg-04-DFT
C       4.786340   -4.413330   -2.529170
C       6.052640   -3.889000   -2.311990
C       0.269547    0.375189   -4.192250
C       3.703410   -3.774070   -1.931990
C       0.230683    1.754450   -4.232310
C       6.236480   -2.757080   -1.507540
C       3.624440    1.825150   -2.942920
C       0.162689   -0.330050   -2.975090
C       3.877540   -2.635430   -1.128640
C       5.159390   -2.123700   -0.908534
C       3.328530    0.787510   -2.053020
C       3.747780    3.113760   -2.461260
C       1.647040   -2.832840   -0.944604
C       0.075253    2.492810   -3.041850
N       2.697050   -2.125020   -0.596632
C       0.036271    0.360959   -1.779730
C       0.010666    3.924690   -3.000150
S      -0.001225   -2.626630   -0.438640
C      -0.024833    1.776980   -1.829800
N       3.163150    1.005450   -0.751935
C       3.566680    3.370020   -1.091360
C       3.266150    2.272130   -0.261689
C      -0.140852    4.596700   -1.825870
Pt     -0.108084   -0.319973    0.137499
C       3.647940    4.665880   -0.486274
Pt      2.653790   -0.390988    0.748204
C      -0.182690    2.490080   -0.611092
C      -0.244767    3.894660   -0.582599
N      -0.266061    1.743470    0.522084
C       3.039930    2.427500    1.133700
S       2.165070   -1.852220    2.530720
C       3.443170    4.825350    0.850313
C       2.719320    1.270550    1.890110
N      -0.403144   -0.905976    2.239990
C       0.499010   -1.610650    2.900760
C       3.132190    3.715710    1.704780
C      -0.393649    4.507830    0.673022
C      -2.795070   -0.218893    2.459850
C      -1.656100   -0.930828    2.855760
C      -0.397867    2.340320    1.701410
C      -3.976880   -0.386348    3.171170
C       2.528670    1.436650    3.252890
C      -0.461617    3.732830    1.812570
C      -1.714610   -1.740820    4.000690
C       2.911180    3.837930    3.090170
C      -4.031550   -1.234360    4.282050
C      -2.897000   -1.908210    4.716130
C       2.627980    2.714170    3.841250
H       4.645100   -5.297980   -3.145950
H       6.914810   -4.370400   -2.768300
H       0.371224   -0.187490   -5.119020
H       0.300754    2.282110   -5.183080
H       3.750420    1.600000   -3.998460
H       0.179224   -1.420210   -2.988450
H       7.241210   -2.374050   -1.342910
H       3.207640   -0.238948   -2.395650
H       3.980690    3.938480   -3.134530
H       0.079175    4.472290   -3.939810
H       5.295450   -1.253130   -0.266272
H       3.887240    5.520270   -1.118220
H      -0.194125    5.684400   -1.811430
H      -2.756170    0.520931    1.658970
H       3.519100    5.815660    1.299490
H      -0.452850    5.593830    0.736730
H      -4.853090    0.179195    2.858590
H      -0.447509    1.692200    2.574250
H       2.306080    0.579376    3.887370
H      -0.568176    4.179260    2.797360
H       2.983170    4.818150    3.560780
H      -4.964910   -1.350710    4.828550
H      -2.928650   -2.546390    5.596740
H       2.478600    2.811260    4.915780
S      -0.131739   -2.410940    4.334460
S       2.002550   -4.179580   -2.014450
Hg     -2.582500   -0.617527   -0.772711
Cl     -4.418890    2.061960   -0.339819
O      -3.108670    2.379890    0.254178
O      -5.064340    3.230140   -0.908450
O      -5.263180    1.372030    0.642121
O      -4.151350    1.071050   -1.484690
S      -5.743480   -1.406160   -1.156480
O      -4.285650   -1.902440   -1.430190
C      -6.319240   -0.828998   -2.762280
H      -7.400040   -0.655353   -2.708980
H      -5.800140    0.112489   -2.962550
H      -6.076290   -1.582870   -3.519590
C      -6.624280   -2.977160   -1.120620
H      -6.318750   -3.507650   -0.214389
H      -7.702060   -2.782320   -1.092590
H      -6.350910   -3.559180   -2.007630
80
AHg-05-DFT
C      -0.221704    6.187340    0.133135
C      -0.788082    6.466240    1.367030
C      -3.123010    1.677840   -3.760340
C       0.002628    4.849980   -0.188405
C      -4.279040    0.949949   -3.562010
C      -1.125470    5.439580    2.262590
C      -4.629820    2.056130   -0.113871
C      -1.897780    1.293060   -3.177320
C      -0.336374    3.813900    0.701171
C      -0.906715    4.111300    1.943830
C      -3.265950    2.025270    0.190708
C      -5.455910    1.066480    0.382632
C       0.499026    2.580040   -0.955089
C      -4.240080   -0.219907   -2.779980
N      -0.051322    2.535760    0.227259
C      -1.813480    0.159356   -2.384570
C      -5.392640   -1.028140   -2.501660
S       1.152050    1.205300   -1.896790
C      -3.000920   -0.598324   -2.220070
N      -2.732660    1.072820    0.952040
C      -4.918730    0.048912    1.187630
C      -3.535120    0.088700    1.448410
C      -5.315010   -2.141000   -1.721180
Pt     -0.262871   -0.626302   -1.364500
C      -5.677740   -1.025270    1.753950
Pt     -0.701630    0.721056    1.366470
C      -2.925560   -1.779050   -1.436600
C      -4.063940   -2.562400   -1.165580
N      -1.693540   -2.096900   -0.944589
C      -2.895870   -0.900945    2.241710
S       1.536880    0.087988    1.848780
C      -5.081340   -1.960010    2.544140
C      -1.490900   -0.805746    2.412960
N       1.321150   -1.719080   -0.236449
C       1.736670   -1.451900    0.981426
C      -3.673660   -1.926910    2.820930
C      -3.892330   -3.696170   -0.354345
C       1.576430   -3.498150   -1.948470
C       1.806120   -2.944650   -0.684635
C      -1.558960   -3.170110   -0.167850
C       2.141820   -4.727500   -2.238040
C      -0.892931   -1.749020    3.234210
C      -2.640350   -3.999330    0.143126
C       2.587430   -3.633500    0.259476
C      -3.018030   -2.873980    3.630090
C       2.921100   -5.408530   -1.290530
C       3.153260   -4.873080   -0.033469
C      -1.656610   -2.770080    3.835550
H       0.044021    6.985530   -0.555915
H      -0.970147    7.501610    1.646260
H      -3.150580    2.570100   -4.384360
H      -5.218960    1.264970   -4.014240
H      -5.013860    2.852690   -0.745176
H      -1.016480    1.903190   -3.382300
H      -1.561660    5.693650    3.225860
H      -2.586560    2.786050   -0.189133
H      -6.521440    1.064220    0.153142
H      -6.348410   -0.727370   -2.931090
H      -1.158170    3.301880    2.629100
H      -6.747630   -1.065750    1.551920
H      -6.201550   -2.738820   -1.511900
H       0.972256   -2.955710   -2.675790
H      -5.674570   -2.759680    2.988020
H      -4.752520   -4.321500   -0.115669
H       1.985540   -5.171340   -3.218770
H      -0.565452   -3.371520    0.227620
H       0.176284   -1.709710    3.442620
H      -2.477110   -4.861280    0.783914
H      -3.592040   -3.671960    4.100090
H       3.357610   -6.370890   -1.548170
H       3.766320   -5.397500    0.695562
H      -1.154810   -3.489170    4.481520
S       2.712390   -2.685370    1.720300
S       0.702369    4.170800   -1.638670
Hg      3.019860    0.965963   -0.249899
Cl      5.677360   -0.320605    0.292975
O       4.662060   -1.049570   -0.523233
O       6.972200   -0.285306   -0.344577
O       5.696620   -0.816347    1.656540
O       5.132920    1.156310    0.328117
90
AHg-06-DFT
C      -0.661043    5.960540   -0.231580
C      -0.068694    6.368740   -1.417090
C       2.787850    2.190570    3.898380
C      -0.636154    4.601770    0.075165
C       4.087820    1.736990    3.792260
C       0.531545    5.443360   -2.282310
C       4.440050    2.849600    0.334612
C       1.724460    1.553910    3.226750
C      -0.028506    3.668090   -0.781959
C       0.559188    4.092620   -1.977750
C       3.135930    2.519340   -0.045339
C       5.491440    2.067610   -0.101631
C      -0.718403    2.253410    0.815726
C       4.364640    0.596898    3.014900
N      -0.080642    2.352000   -0.326206
C       1.948220    0.437815    2.433960
C       5.684000    0.060814    2.838370
S      -1.159780    0.780146    1.685650
C       3.284700   -0.037640    2.364100
N       2.873650    1.481870   -0.836899
C       5.239650    0.955750   -0.922213
C       3.899880    0.695747   -1.270020
C       5.912650   -1.040940    2.072010
Pt      0.691991   -0.670682    1.315330
C       6.245530    0.066783   -1.421600
Pt      0.997426    0.719950   -1.380220
C       3.531800   -1.205710    1.594460
C       4.830780   -1.725550    1.430720
N       2.441940   -1.788720    1.019930
C       3.539730   -0.410549   -2.083810
S      -1.003960   -0.385195   -2.027250
C       5.914590   -0.981152   -2.225350
C       2.159600   -0.621451   -2.337030
N      -0.511779   -2.087870    0.109277
C      -0.992099   -1.908440   -1.092310
C       4.553280   -1.254540   -2.586890
C       4.972390   -2.879950    0.643176
C      -0.482295   -3.851500    1.853200
C      -0.819373   -3.356700    0.589172
C       2.603420   -2.875000    0.268149
C      -0.885349   -5.132940    2.183070
C       1.829860   -1.690430   -3.156080
C       3.858570   -3.455860    0.064731
C      -1.545880   -4.153860   -0.311412
C       4.166880   -2.334670   -3.402060
C      -1.617850   -5.918600    1.279770
C      -1.959750   -5.440710    0.025339
C       2.829670   -2.533500   -3.683020
H      -1.130020    6.679040    0.436936
H      -0.074738    7.424120   -1.680620
H       2.571640    3.059970    4.518130
H       4.899470    2.243650    4.313870
H       4.601500    3.708820    0.979569
H       0.716821    1.949810    3.356420
H       0.979323    5.792000   -3.210300
H       2.283900    3.101550    0.300569
H       6.516150    2.301550    0.186964
H       6.514080    0.560889    3.338080
H       1.015430    3.361750   -2.645380
H       7.284260    0.258503   -1.154200
H       6.921020   -1.434190    1.945940
H       0.071860   -3.222080    2.549480
H       6.692070   -1.640470   -2.611830
H       5.962310   -3.311950    0.495759
H      -0.641285   -5.535010    3.163810
H       1.708670   -3.290590   -0.191570
H       0.791006   -1.896590   -3.418390
H       3.935200   -4.344850   -0.555155
H       4.926350   -3.000130   -3.811500
H      -1.933140   -6.917560    1.572910
H      -2.545520   -6.041250   -0.666407
H       2.533770   -3.360240   -4.327440
S      -1.836230   -3.262080   -1.781780
S      -1.284150    3.773380    1.472450
Hg     -2.840510    0.405031   -0.466667
Cl     -4.829530   -2.001010    0.099920
O      -3.583510   -1.687970    0.876781
O      -6.014410   -1.694410    0.897233
O      -4.813250   -3.378700   -0.364038
O      -4.788480   -1.052260   -1.087230
S      -5.612120    1.472400    0.886854
O      -4.413440    1.930470   -0.010472
C      -6.946500    1.173650   -0.285227
H      -6.639160    0.314381   -0.892556
H      -7.854000    0.921820    0.275294
H      -7.087650    2.066430   -0.904338
C      -6.173420    3.055700    1.534380
H      -7.135230    2.915220    2.040020
H      -5.424310    3.409470    2.248670
H      -6.265850    3.761210    0.701183
95
AHg-07-DFT
C       1.564000   -5.718000    0.447000
C       1.098000   -6.312000   -0.717000
C      -2.516000   -1.957000    4.098000
C       1.336000   -4.354000    0.615000
C      -3.857000   -1.679000    3.927000
C       0.418000   -5.566000   -1.691000
C      -3.973000   -3.208000    0.601000
C      -1.520000   -1.274000    3.369000
C       0.650000   -3.599000   -0.353000
C       0.184000   -4.212000   -1.521000
C      -2.707000   -2.769000    0.204000
C      -5.097000   -2.622000    0.052000
C       1.058000   -1.969000    1.117000
C      -4.251000   -0.678000    3.019000
N       0.496000   -2.253000   -0.029000
C      -1.861000   -0.291000    2.455000
C      -5.621000   -0.338000    2.760000
S       1.264000   -0.350000    1.835000
C      -3.240000    0.008000    2.312000
N      -2.545000   -1.810000   -0.706000
C      -4.955000   -1.595000   -0.895000
C      -3.646000   -1.216000   -1.250000
C      -5.960000    0.626000    1.859000
Pt     -0.716000    0.824000    1.228000
C      -6.045000   -0.905000   -1.518000
Pt     -0.764000   -0.884000   -1.304000
C      -3.604000    1.034000    1.402000
C      -4.952000    1.358000    1.153000
N      -2.577000    1.672000    0.771000
C      -3.398000   -0.175000   -2.182000
S       1.100000    0.381000   -2.065000
C      -5.818000    0.071000   -2.441000
C      -2.048000    0.180000   -2.433000
N       0.379000    2.242000   -0.137000
C       0.885000    1.985000   -1.315000
C      -4.488000    0.467000   -2.807000
C      -5.211000    2.379000    0.224000
C       0.085000    4.183000    1.383000
C       0.510000    3.590000    0.188000
C      -2.849000    2.626000   -0.117000
C       0.309000    5.538000    1.561000
C      -1.821000    1.171000   -3.374000
C      -4.160000    3.014000   -0.409000
C       1.137000    4.366000   -0.804000
C      -4.209000    1.481000   -3.744000
C       0.941000    6.305000    0.569000
C       1.359000    5.732000   -0.623000
C      -2.898000    1.810000   -4.023000
H       2.083000   -6.302000    1.204000
H       1.261000   -7.376000   -0.874000
H      -2.213000   -2.717000    4.817000
H      -4.614000   -2.219000    4.496000
H      -4.051000   -3.996000    1.346000
H      -0.477000   -1.530000    3.559000
H       0.065000   -6.061000   -2.593000
H      -1.804000   -3.194000    0.639000
H      -6.094000   -2.946000    0.350000
H      -6.398000   -0.873000    3.304000
H      -0.347000   -3.622000   -2.268000
H      -7.061000   -1.191000   -1.250000
H      -7.005000    0.869000    1.670000
H      -0.406000    3.575000    2.143000
H      -6.657000    0.572000   -2.923000
H      -6.242000    2.660000    0.007000
H      -0.015000    6.018000    2.482000
H      -2.002000    3.089000   -0.619000
H      -0.807000    1.465000   -3.649000
H      -4.328000    3.800000   -1.139000
H      -5.029000    1.986000   -4.251000
H       1.098000    7.369000    0.733000
H       1.834000    6.332000   -1.396000
H      -2.685000    2.577000   -4.766000
S       1.533000    3.357000   -2.174000
S       1.789000   -3.316000    1.949000
Hg      2.857000    0.028000   -0.212000
O       4.058000    1.992000   -0.138000
S       5.666000   -1.992000   -0.310000
O       4.118000   -1.877000   -0.332000
C       6.056000   -2.790000   -1.877000
H       5.876000   -2.066000   -2.676000
H       7.111000   -3.087000   -1.880000
H       5.401000   -3.660000   -2.000000
C       5.936000   -3.405000    0.775000
H       6.989000   -3.706000    0.730000
H       5.682000   -3.099000    1.794000
H       5.278000   -4.219000    0.449000
S       4.822000    2.518000    1.108000
C       3.545000    3.204000    2.182000
H       2.946000    2.372000    2.571000
H       4.021000    3.731000    3.018000
H       2.913000    3.883000    1.595000
C       5.498000    4.073000    0.502000
H       5.969000    4.613000    1.331000
H       6.246000    3.836000   -0.260000
H       4.681000    4.656000    0.062000
80
AHg-08-DFT
C      -6.394610    0.318721    0.422250
C      -6.752330    1.167300   -0.614682
C       3.257340   -0.768642    3.617440
C      -5.040640    0.196544    0.728805
C       4.292060   -1.542610    3.133840
C      -5.784430    1.886300   -1.330150
C      -1.670770    4.509770    2.756370
C       2.002990   -0.736035    2.973680
C      -4.065630    0.912532    0.014103
C      -4.438850    1.769930   -1.025560
C      -1.804520    3.395830    1.921060
C      -0.681438    5.437360    2.497100
C      -2.702770   -0.179562    1.437920
C       4.120030   -2.312330    1.963900
N      -2.763640    0.678536    0.442151
C       1.777010   -1.504850    1.836460
C       5.154030   -3.115130    1.380920
S      -1.274130   -0.682434    2.311490
C       2.864470   -2.265510    1.328340
N      -1.002290    3.204670    0.877250
C       0.175583    5.258090    1.396810
C      -0.024968    4.113620    0.601387
C       4.957890   -3.789360    0.214481
Pt      0.091317   -1.763600    0.718678
C       1.225350    6.158240    1.027370
Pt     -1.066880    1.629760   -0.513307
C       2.666930   -2.980270    0.118402
C       3.702960   -3.725370   -0.471211
N       1.433570   -2.875640   -0.449918
C       0.778998    3.851310   -0.538979
S      -1.055980    0.033615   -2.259760
C       2.001630    5.914540   -0.064554
C       0.502815    2.681160   -1.301620
N      -1.601720   -2.106030   -0.600359
C      -1.935790   -1.341730   -1.617740
C       1.801380    4.756940   -0.885833
C       3.427340   -4.344530   -1.702980
C      -2.419380   -4.108090    0.613834
C      -2.505710   -3.141470   -0.392845
C       1.194890   -3.465470   -1.617540
C      -3.411530   -5.071280    0.686937
C       1.299480    2.439380   -2.417170
C       2.178450   -4.209710   -2.276240
C      -3.572340   -3.162790   -1.307350
C       2.579300    4.468840   -2.026960
C      -4.477250   -5.081890   -0.224780
C      -4.569360   -4.133570   -1.232080
C       2.326350    3.338040   -2.774010
H      -7.148200   -0.235517    0.977177
H      -7.802710    1.276760   -0.875478
H       3.407780   -0.167582    4.512120
H       5.256260   -1.552520    3.640270
H      -2.348130    4.625990    3.597660
H       1.207850   -0.115732    3.389750
H      -6.095460    2.544600   -2.138170
H      -2.569480    2.640470    2.092390
H      -0.559086    6.310890    3.136380
H       6.119510   -3.160740    1.882880
H      -3.677340    2.315830   -1.583670
H       1.388660    7.044570    1.638360
H       5.760380   -4.377270   -0.227933
H      -1.592270   -4.084410    1.324000
H       2.797080    6.607520   -0.335788
H       4.206650   -4.919260   -2.201990
H      -3.363770   -5.830840    1.463860
H       0.198092   -3.333830   -2.035140
H       1.154980    1.544680   -3.024000
H       1.944800   -4.668380   -3.232860
H       3.388950    5.141990   -2.304890
H      -5.244920   -5.848110   -0.141344
H      -5.395490   -4.145770   -1.939520
H       2.945120    3.109920   -3.638820
S      -3.408610   -1.830860   -2.425090
S      -4.262490   -0.792942    1.941980
Hg      1.415760    0.539641    0.021003
Cl      4.203980    0.336268   -1.207060
O       4.731650    1.287460   -2.167770
O       5.200400   -0.597458   -0.712236
O       3.026720   -0.397343   -1.772170
O       3.633020    1.121590   -0.001688
