   29
1 in vacuum (scf done: -2293.319764)
 C    -0.210504     0.278500    -0.057103
 C    -0.050266    -0.024942     1.320404
 C     1.324720    -0.296242     1.552317
 C     2.014578    -0.159048     0.318473
 C     1.065138     0.196456    -0.676254
Fe     1.083638     1.594569     0.814107
 C     0.258708     3.444543     0.593887
 C     0.445770     3.144066     1.971243
 C     1.830775     2.904146     2.196106
 C     2.500323     3.053404     0.952276
 C     1.533923     3.398728    -0.029058
 N    -0.572663     3.101041     2.941319
 S    -1.539601     4.402349     3.224685
 C    -0.441860     5.723635     3.648614
 O    -2.304163     4.049293     4.381408
 O    -2.167695     4.759261     1.991717
 H    -0.370208     2.589217     3.786822
 H     2.278622     2.630156     3.139136
 H     3.555284     2.907393     0.782201
 H     1.726407     3.562868    -1.077319
 H    -0.690168     3.662092     0.133025
 H    -0.832314    -0.010605     2.063821
 H     1.772435    -0.536724     2.503968
 H     3.076426    -0.275645     0.169126
 H     1.279931     0.399036    -1.713699
 H    -1.133578     0.559500    -0.539012
 H     0.269142     5.858493     2.834667
 H     0.065935     5.481336     4.580024
 H    -1.051850     6.617905     3.767510  

 40
4a in vacuum (scf done: -2560.941472)
 C     0.098396    -0.025137    -0.138933
 C    -0.159879    -0.116332     1.259681
 C     1.092327    -0.088646     1.940684
 C     2.123764     0.018252     0.962491
 C     1.510193     0.057048    -0.323270
Fe     1.017756    -1.665758     0.650493
 C     0.056691    -3.332830    -0.051309
 C     0.188878    -3.379093     1.369976
 C     1.580523    -3.328101     1.683438
 C     2.323931    -3.225599     0.470402
 C     1.380335    -3.225049    -0.593832
 C    -1.092022    -3.424988    -0.947717
 C    -0.867822    -3.134182    -2.311427
 C     0.483648    -2.613511    -2.737130
 N     1.596578    -3.184003    -1.982586
 C    -2.360104    -3.846603    -0.534116
 C    -3.399122    -3.969508    -1.453195
 C    -3.176422    -3.689534    -2.801115
 C    -1.911588    -3.279918    -3.224008
 S     2.417953    -4.499208    -2.645841
 C     1.383455    -5.914309    -2.314922
 O     3.640725    -4.658982    -1.878242
 O     2.442103    -4.280426    -4.083735
 H    -0.626130    -3.423249     2.090733
 H     2.004285    -3.330272     2.686401
 H     3.402553    -3.170145     0.350207
 H     0.668810    -2.790692    -3.804556
 H     0.521855    -1.522149    -2.574366
 H    -1.733315    -3.062932    -4.281305
 H    -3.987147    -3.793602    -3.526007
 H    -4.386192    -4.296211    -1.117147
 H    -2.526993    -4.089981     0.517845
 H    -1.140558    -0.216200     1.722462
 H     1.237718    -0.163649     3.017415
 H     3.194744     0.035467     1.159025
 H     2.034746     0.105149    -1.276973
 H    -0.656274    -0.049021    -0.924719
 H     1.917386    -6.789731    -2.707568
 H     0.422440    -5.777174    -2.827169
 H     1.247220    -5.999814    -1.229082

   66
12 in vacuum (scf done: -3046.893321)
 C     4.121166    -0.597438    -1.433229
 C     3.489645    -1.862385    -1.569864
 C     3.971644    -2.707769    -0.537900
 C     4.898999    -1.965771     0.239252
 C     4.991206    -0.662512    -0.312903
Fe     3.066959    -1.054935     0.264913
 C     2.549850     0.358898     1.668100
 C     1.624651     0.372147     0.597635
 C     1.044160    -0.927450     0.486404
 C     1.611591    -1.745656     1.507094
 C     2.531070    -0.947824     2.230368
 C    -0.007028    -1.178086    -0.477273
 C    -0.240019    -0.171774    -1.456210
 C     0.704765     0.989710    -1.546594
 N     1.171900     1.406145    -0.233001
 C    -1.301736    -0.313581    -2.375578
 C    -2.142450    -1.445644    -2.328786
 C    -1.928841    -2.434882    -1.346055
 C    -0.877895    -2.291742    -0.415980
Ru    -2.136125    -0.485808    -0.345945
 C    -4.061386    -0.522462     0.653359
 C    -3.020544    -0.491912     1.635959
 C    -2.281209     0.722340     1.466681
 C    -2.858939     1.440307     0.369814
 C    -3.959360     0.671473    -0.131750
 C    -2.791134    -1.496220     2.709967
 C    -1.176579     1.183453     2.348603
 C    -2.455208     2.791342    -0.102400
 C    -4.892544     1.088652    -1.213277
 C    -5.117003    -1.564068     0.528073
 S     1.671732     2.970781    -0.021750
 O     0.850608     3.755859    -0.890452
 C     3.328540     3.023552    -0.623383
 O     1.695083     3.202020     1.386389
 H     1.402125    -2.789413     1.680466
 H     3.144764    -1.278965     3.052644
 H     3.135828     1.191709     2.016964
 H     1.554153     0.667678    -2.166634
 H     0.224065     1.839623    -2.025144
 H    -1.493292     0.471922    -3.095679
 H    -2.979058    -1.527160    -3.009455
 H    -2.604607    -3.276180    -1.270273
 H    -0.755598    -3.018793     0.375489
 H     3.669875    -3.727973    -0.360970
 H     5.423416    -2.321315     1.112002
 H     5.606289     0.139604     0.064312
 H     3.977555     0.258280    -2.074135
 H     2.758506    -2.130625    -2.317063
 H     3.708494     4.023492    -0.416839
 H     3.321264     2.839692    -1.696247
 H     3.917759     2.273144    -0.098558
 H    -1.592617     1.573547     3.281632
 H    -0.588099     1.975774     1.892053
 H    -0.498620     0.369148     2.605736
 H    -2.682280     2.932620    -1.158679
 H    -1.392514     2.977410     0.038689
 H    -3.001740     3.556983     0.455194
 H    -5.711868     1.678520    -0.793100
 H    -5.332268     0.230782    -1.720781
 H    -4.393039     1.706558    -1.958476
 H    -4.764699    -2.537369     0.867813
 H    -5.462487    -1.667125    -0.500039
 H    -5.981991    -1.295008     1.140548
 H    -3.352323    -1.219030     3.606663
 H    -1.738033    -1.549151     2.984986
 H    -3.119423    -2.491273     2.411475
 

 