52
molecule 1Br2+ (sym C(s)) E= -6742.46 kcal/mol
   C        -1.553696    0.076650   -1.410617
   C        -0.773474   -1.530567   -3.201049
   H        -0.255581   -2.084334   -2.413051
   H        -0.071498   -0.969998   -3.823106
   H        -1.334010   -2.227346   -3.825214
   C        -3.011692   -0.359903   -3.074790
   H        -3.358144   -0.817171   -3.989677
   C        -3.638925    0.487762   -2.214368
   H        -4.629356    0.917688   -2.234184
  C        -2.953241    1.560658    0.000000
  H        -2.268242    2.413859    0.000000
  H        -3.983322    1.916260    0.000000
  C        -3.638925    0.487762    2.214368
  H        -4.629356    0.917688    2.234184
  C        -3.011692   -0.359903    3.074790
  H        -3.358144   -0.817171    3.989677
  C        -0.773474   -1.530567    3.201049
  H        -0.255581   -2.084334    2.413051
  H        -1.334010   -2.227346    3.825214
  H        -0.071498   -0.969998    3.823106
  C        -1.553696    0.076650    1.410617
  N        -1.736087   -0.607525   -2.565721
  N        -2.721859    0.751027   -1.197476
  N        -2.721859    0.751027    1.197476
  N        -1.736087   -0.607525    2.565721
  C         1.533958    0.166369    1.384044
  C         0.753174    1.808276    3.139429
  H         0.018525    2.088469    2.386177
  H         0.251767    1.360780    4.001912
  H         1.303517    2.695260    3.460191
  C         2.951154    0.563837    3.095829
  H         3.281765    1.003559    4.025263
  C         3.578452   -0.294225    2.245192
  H         4.554434   -0.754004    2.294011
  C         2.943102   -1.339375    0.000000
  H         2.238483   -2.187539    0.000000
  H         3.980965   -1.669000    0.000000
  C         3.578452   -0.294225   -2.245192
  H         4.554434   -0.754004   -2.294011
  C         2.951154    0.563837   -3.095829
  H         3.281765    1.003559   -4.025263
  C         0.753174    1.808276   -3.139429
  H         0.018525    2.088469   -2.386177
  H         1.303517    2.695260   -3.460191
  H         0.251767    1.360780   -4.001912
  C         1.533958    0.166369   -1.384044
  Au       -0.016592    0.068330    0.000000
  N         1.699513    0.849749    2.544193
  N         2.693621   -0.522341    1.194487
  N         2.693621   -0.522341   -1.194487
  N         1.699513    0.849749   -2.544193
  Br       -0.074122   -2.906885    0.000000
#END

51
molecule 13+ (sym C(2h)) E= -6432.58 kcal/mol
  C         1.552007   -0.136321    1.397248
  C         0.726281   -1.758883    3.167911
  H        -0.177477   -1.783218    2.562035
  H         0.493292   -1.413910    4.178231
  H         1.162484   -2.759698    3.216324
  C         2.975203   -0.625142    3.076107
  H         3.301451   -1.097295    3.992690
  C         3.632830    0.214983    2.228623
  H         4.632016    0.625810    2.272167
  C         3.027528    1.305204    0.000000
  H         2.413151    2.209917    0.000000
  H         4.080930    1.585366    0.000000
  C         3.632830    0.214983   -2.228623
  H         4.632016    0.625810   -2.272167
  C         2.975203   -0.625142   -3.076107
  H         3.301451   -1.097295   -3.992690
  C         0.726281   -1.758883   -3.167911
  H        -0.177477   -1.783218   -2.562035
  H         1.162484   -2.759698   -3.216324
  H         0.493292   -1.413910   -4.178231
  C         1.552007   -0.136321   -1.397248
  N         1.701459   -0.837306    2.546871
  N         2.741682    0.503520    1.197589
  N         2.741682    0.503520   -1.197589
  N         1.701459   -0.837306   -2.546871
  C        -1.552007    0.136321   -1.397248
  C        -0.726281    1.758883   -3.167911
  H         0.177477    1.783218   -2.562035
  H        -0.493292    1.413910   -4.178231
  H        -1.162484    2.759698   -3.216324
  C        -2.975203    0.625142   -3.076107
  H        -3.301451    1.097295   -3.992690
  C        -3.632830   -0.214983   -2.228623
  H        -4.632016   -0.625810   -2.272167
  C        -3.027528   -1.305204    0.000000
  H        -2.413151   -2.209917    0.000000
  H        -4.080930   -1.585366    0.000000
  C        -3.632830   -0.214983    2.228623
  H        -4.632016   -0.625810    2.272167
  C        -2.975203    0.625142    3.076107
  H        -3.301451    1.097295    3.992690
  C        -0.726281    1.758883    3.167911
  H         0.177477    1.783218    2.562035
  H        -1.162484    2.759698    3.216324
  H        -0.493292    1.413910    4.178231
  C        -1.552007    0.136321    1.397248
  Au        0.000000    0.000000    0.000000
  N        -1.701459    0.837306   -2.546871
  N        -2.741682   -0.503520   -1.197589
  N        -2.741682   -0.503520    1.197589
  N        -1.701459    0.837306    2.546871
#END

52
molecule 1Cl2+ (sym C(s)) E=-6752.19   kcal/mol
  C        -1.548236    0.038022   -1.400610
  C        -0.774130   -1.624235   -3.137270
  H        -0.267664   -2.158971   -2.328177
  H        -0.063077   -1.083985   -3.767299
  H        -1.335085   -2.331509   -3.749160
  C        -3.012958   -0.440353   -3.044963
  H        -3.363541   -0.919649   -3.946943
  C        -3.636315    0.429161   -2.202915
  H        -4.626497    0.859341   -2.229773
  C        -2.946426    1.530457    0.000000
  H        -2.260784    2.382678    0.000000
  H        -3.976336    1.886456    0.000000
  C        -3.636315    0.429161    2.202915
  H        -4.626497    0.859341    2.229773
  C        -3.012958   -0.440353    3.044963
  H        -3.363541   -0.919649    3.946943
  C        -0.774130   -1.624235    3.137270
  H        -0.267664   -2.158971    2.328177
  H        -1.335085   -2.331509    3.749160
  H        -0.063077   -1.083985    3.767299
  C        -1.548236    0.038022    1.400610
  N        -1.735730   -0.676698   -2.534362
  N        -2.714573    0.718003   -1.196947
  N        -2.714573    0.718003    1.196947
  N        -1.735730   -0.676698    2.534362
  C         1.542734    0.149232    1.386714
  C         0.751054    1.767082    3.157923
  H         0.020713    2.058313    2.404605
  H         0.245378    1.301208    4.008197
  H         1.295267    2.650251    3.498957
  C         2.955217    0.532265    3.104934
  H         3.284013    0.964915    4.038318
  C         3.583592   -0.320510    2.249371
  H         4.558948   -0.781721    2.297276
  C         2.947434   -1.358860    0.000000
  H         2.235362   -2.200311    0.000000
  H         3.984313   -1.691504    0.000000
  C         3.583592   -0.320510   -2.249371
  H         4.558948   -0.781721   -2.297276
  C         2.955217    0.532265   -3.104934
  H         3.284013    0.964915   -4.038318
  C         0.751054    1.767082   -3.157923
  H         0.020713    2.058313   -2.404605
  H         1.295267    2.650251   -3.498957
  H         0.245378    1.301208   -4.008197
  C         1.542734    0.149232   -1.386714
  Au       -0.006263    0.051542    0.000000
  N         1.705249    0.822928    2.552358
  N         2.701113   -0.539960    1.195191
  N         2.701113   -0.539960   -1.195191
  N         1.705249    0.822928   -2.552358
  Cl        0.023879   -2.793995    0.000000
#END

52
molecule 1I2+ (sym C(s)) E= -6731.80  kcal/mol
  C        -1.540958    0.130161   -1.423944
  C        -0.725302   -1.392533   -3.278275
  H        -0.165769   -1.940997   -2.516734
  H        -0.062329   -0.796853   -3.909991
  H        -1.273818   -2.103589   -3.897113
  C        -2.984888   -0.284969   -3.108941
  H        -3.318475   -0.721934   -4.038364
  C        -3.632532    0.522152   -2.226060
  H        -4.631846    0.931236   -2.236110
  C        -2.969864    1.575185    0.000000
  H        -2.300981    2.441692    0.000000
  H        -4.006377    1.911710    0.000000
  C        -3.632532    0.522152    2.226060
  H        -4.631846    0.931236    2.236110
  C        -2.984888   -0.284969    3.108941
  H        -3.318475   -0.721934    4.038364
  C        -0.725302   -1.392533    3.278275
  H        -0.165769   -1.940997    2.516734
  H        -1.273818   -2.103589    3.897113
  H        -0.062329   -0.796853    3.909991
  C        -1.540958    0.130161    1.423944
  N        -1.705096   -0.519173   -2.604247
  N        -2.724523    0.773633   -1.198239
  N        -2.724523    0.773633    1.198239
  N        -1.705096   -0.519173    2.604247
  C         1.541116    0.223582    1.379862
  C         0.769577    1.896736    3.111312
  H         0.011711    2.136930    2.367423
  H         0.296567    1.483341    4.006097
  H         1.319769    2.801720    3.377991
  C         2.963665    0.647312    3.081731
  H         3.295344    1.098775    4.005155
  C         3.592422   -0.216486    2.238531
  H         4.570925   -0.670708    2.288750
  C         2.959902   -1.275431    0.000000
  H         2.265743   -2.133181    0.000000
  H         3.999560   -1.599386    0.000000
  C         3.592422   -0.216486   -2.238531
  H         4.570925   -0.670708   -2.288750
  C         2.963665    0.647312   -3.081731
  H         3.295344    1.098775   -4.005155
  C         0.769577    1.896736   -3.111312
  H         0.011711    2.136930   -2.367423
  H         1.319769    2.801720   -3.377991
  H         0.296567    1.483341   -4.006097
  C         1.541116    0.223582   -1.379862
  Au       -0.010899    0.114238    0.000000
  N         1.708466    0.921531    2.531716
  N         2.704835   -0.460875    1.193250
  N         2.704835   -0.460875   -1.193250
  N         1.708466    0.921531   -2.531716
  I        -0.182934   -3.044363    0.000000
#END

53
molecule 1Cl2+ (sym C(2h)) E=-6998.65 kcal/mol
  C        -1.548368    0.013925   -1.381459
  C        -0.777204   -1.678810   -3.072624
  H        -0.339125   -2.241996   -2.238420
  H        -0.004519   -1.164055   -3.650250
  H        -1.329083   -2.355976   -3.726024
  C        -2.989151   -0.424754   -3.055059
  H        -3.334059   -0.890864   -3.965281
  C        -3.603130    0.459760   -2.218754
  H        -4.578464    0.919772   -2.262416
  C        -2.914198    1.547453    0.000000
  H        -2.163978    2.363557    0.000000
  H        -3.937449    1.920113    0.000000
  C        -3.603130    0.459760    2.218754
  H        -4.578464    0.919772    2.262416
  C        -2.989151   -0.424754    3.055059
  H        -3.334059   -0.890864    3.965281
  C        -0.777204   -1.678810    3.072624
  H        -0.339125   -2.241996    2.238420
  H        -1.329083   -2.355976    3.726024
  H        -0.004519   -1.164055    3.650250
  C        -1.548368    0.013925    1.381459
  N        -1.730655   -0.697955   -2.518360
  N        -2.698651    0.717511   -1.192659
  N        -2.698651    0.717511    1.192659
  N        -1.730655   -0.697955    2.518360
  C         1.533371    0.100868    1.381458
  C         0.762228    1.793609    3.072625
  H         0.324095    2.356749    2.238419
  H        -0.010414    1.278870    3.650323
  H         1.314130    2.470824    3.725955
  C         2.974156    0.539521    3.055063
  H         3.319069    1.005623    3.965286
  C         3.588123   -0.345002    2.218759
  H         4.563448   -0.805032    2.262424
  C         2.899175   -1.432683    0.000000
  H         2.148938   -2.248772    0.000000
  H         3.922417   -1.805368    0.000000
  C         3.588123   -0.345002   -2.218759
  H         4.563448   -0.805032   -2.262424
  C         2.974156    0.539521   -3.055063
  H         3.319069    1.005623   -3.965286
  C         0.762228    1.793609   -3.072625
  H         0.324095    2.356749   -2.238419
  H         1.314130    2.470824   -3.725955
  H        -0.010414    1.278870   -3.650323
  C         1.533371    0.100868   -1.381458
  Au       -0.007499    0.057405    0.000000
  N         1.715666    0.812746    2.518358
  N         2.683642   -0.602737    1.192659
  N         2.683642   -0.602737   -1.192659
  N         1.715666    0.812746   -2.518358
  Cl        0.084090   -3.079697    0.000000
  Cl       -0.099122    3.194481    0.000000
#END

53
molecule 1I2+ (sym C(2h)) E= -6957.97 kcal/mol
  C        -1.595326    0.055800   -1.398653
  C        -0.790741   -1.542075   -3.183179
  H        -0.311915   -2.122832   -2.386722
  H        -0.051032   -0.991108   -3.769048
  H        -1.342279   -2.218967   -3.836992
  C        -3.018920   -0.351388   -3.100270
  H        -3.347180   -0.791825   -4.029158
  C        -3.659632    0.481949   -2.234869
  H        -4.646696    0.917239   -2.264840
  C        -3.014572    1.531906    0.000000
  H        -2.312609    2.388518    0.000000
  H        -4.051770    1.864131    0.000000
  C        -3.659632    0.481949    2.234869
  H        -4.646696    0.917239    2.264840
  C        -3.018920   -0.351388    3.100270
  H        -3.347180   -0.791825    4.029158
  C        -0.790741   -1.542075    3.183179
  H        -0.311915   -2.122832    2.386722
  H        -1.342279   -2.218967    3.836992
  H        -0.051032   -0.991108    3.769048
  C        -1.595326    0.055800    1.398653
  N        -1.755462   -0.612485   -2.569527
  N        -2.767859    0.720447   -1.193485
  N        -2.767859    0.720447    1.193485
  N        -1.755462   -0.612485    2.569527
  C         1.471977    0.162993    1.398661
  C         0.667377    1.760852    3.183197
  H         0.188551    2.341619    2.386748
  H        -0.072334    1.209871    3.769051
  H         1.218905    2.437734    3.837028
  C         2.895573    0.570207    3.100271
  H         3.223831    1.010648    4.029158
  C         3.536297   -0.263116    2.234865
  H         4.523369   -0.698389    2.264832
  C         2.891235   -1.313088    0.000000
  H         2.189266   -2.169695    0.000000
  H         3.928428   -1.645330    0.000000
  C         3.536297   -0.263116   -2.234865
  H         4.523369   -0.698389   -2.264832
  C         2.895573    0.570207   -3.100271
  H         3.223831    1.010648   -4.029158
  C         0.667377    1.760852   -3.183197
  H         0.188551    2.341619   -2.386748
  H         1.218905    2.437734   -3.837028
  H        -0.072334    1.209871   -3.769051
  C         1.471977    0.162993   -1.398661
  Au       -0.061672    0.109399    0.000000
  N         1.632107    0.831280    2.569535
  N         2.644523   -0.501631    1.193486
  N         2.644523   -0.501631   -1.193486
  N         1.632107    0.831280   -2.569535
  I        -0.080929   -3.381436    0.000000
  I        -0.042370    3.600214    0.000000
#END

53
molecule 1Br2+ (sym C(2h)) E=-6979.59 kcal/mol
  C        -1.541663    0.009611   -1.389268
  C        -0.760212   -1.640644   -3.125703
  H        -0.315196   -2.223366   -2.309850
  H         0.007269   -1.110372   -3.695520
  H        -1.312276   -2.306148   -3.790716
  C        -2.974334   -0.405011   -3.078420
  H        -3.312625   -0.856404   -3.998453
  C        -3.597523    0.458036   -2.227934
  H        -4.576005    0.911784   -2.265698
  C        -2.926444    1.522956    0.000000
  H        -2.195932    2.355649    0.000000
  H        -3.955213    1.880276    0.000000
  C        -3.597523    0.458036    2.227934
  H        -4.576005    0.911784    2.265698
  C        -2.974334   -0.405011    3.078420
  H        -3.312625   -0.856404    3.998453
  C        -0.760212   -1.640644    3.125703
  H        -0.315196   -2.223366    2.309850
  H        -1.312276   -2.306148    3.790716
  H         0.007269   -1.110372    3.695520
  C        -1.541663    0.009611    1.389268
  N        -1.715659   -0.679836   -2.543211
  N        -2.699119    0.700726   -1.193116
  N        -2.699119    0.700726    1.193116
  N        -1.715659   -0.679836    2.543211
  C         1.534464    0.090909    1.389267
  C         0.753037    1.741202    3.125675
  H         0.308039    2.323923    2.309809
  H        -0.014459    1.210950    3.695490
  H         1.305109    2.406703    3.790684
  C         2.967145    0.505539    3.078408
  H         3.305444    0.956938    3.998434
  C         3.590322   -0.357525    2.227929
  H         4.568800   -0.811281    2.265693
  C         2.919229   -1.422452    0.000000
  H         2.188705   -2.255138    0.000000
  H         3.947996   -1.779778    0.000000
  C         3.590322   -0.357525   -2.227929
  H         4.568800   -0.811281   -2.265693
  C         2.967145    0.505539   -3.078408
  H         3.305444    0.956938   -3.998434
  C         0.753037    1.741202   -3.125675
  H         0.308039    2.323923   -2.309809
  H         1.305109    2.406703   -3.790684
  H        -0.014459    1.210950   -3.695490
  C         1.534464    0.090909   -1.389267
  Au       -0.003605    0.050263    0.000000
  N         1.708471    0.780369    2.543200
  N         2.691913   -0.600217    1.193116
  N         2.691913   -0.600217   -1.193116
  N         1.708471    0.780369   -2.543200
  Br        0.027396   -3.230554    0.000000
  Br       -0.034591    3.331048    0.000000
#END