 C  N Ir Fe  O  H                       
   1.00000000000000     
     9.8736660799999996    0.0000000000000000    0.0000000000000000
    -4.9368330399999980    8.5508456537647159    0.0000000000000000
     0.0000000000000006    0.0000000000000011   15.6500000000000004
   C    N    Ir   Fe   O    H 
    20     8     1     1     1     1
Direct
  0.0778185305842726  0.1574662620130364  0.4671393565448163
  0.1632409660753900  0.0731552504076400  0.4647324026895001
  0.0754769226934901  0.4073130047527929  0.4701861414584300
  0.1588272234876386  0.3187317744335392  0.4701434332995431
  0.0912023189815414  0.6580969604630745  0.4666338857230257
  0.0904244588922887  0.9094710526152014  0.4633529584832286
  0.1756286600481250  0.8243131771605183  0.4645204260157775
  0.3255760481440977  0.1560689799774456  0.4681017855158007
  0.4149175989708223  0.0737871006850853  0.4690083805155387
  0.3418348498743696  0.9087629229755131  0.4669323956865514
  0.6640066403108502  0.0885550696375630  0.4731780476363620
  0.5925675015276811  0.9243839141157515  0.4709502275872567
  0.6811403060080480  0.8409811859234344  0.4709248371219888
  0.8293430496786061  0.1705377189844563  0.4723659985893105
  0.9145439915339170  0.0852996661036460  0.4683747120929326
  0.9113263433940934  0.3358992536982518  0.4726494293631693
  0.8439141309371342  0.6743172973191404  0.4683951169565909
  0.9261734405490106  0.5849937035007630  0.4687598286784677
  0.8423990632145768  0.9220355501647958  0.4675779702567724
  0.9267282641389896  0.8366276555630363  0.4649741174405145
  0.4331795055212093  0.8368521754459253  0.4702487580032459
  0.1630724920883375  0.5667061102157926  0.4696270851017277
  0.6038199826986504  0.6797117982993458  0.4743344678330248
  0.3201072755240919  0.3960681686419421  0.4735766640434380
  0.6835088729402690  0.5966664470912107  0.4750508286856946
  0.4031008085056287  0.3164696175126457  0.4742614934487833
  0.8379330657626803  0.4259666377804302  0.4747758957421477
  0.5739287632403444  0.1619871169009538  0.4753478464455781
  0.3824995950347161  0.6173266854977775  0.4737374157435345
  0.6216509777399327  0.3783669286924269  0.5040617892008881
  0.6201550412806720  0.3793572247544713  0.6224258826113240
  0.5738777451797903  0.4358457118079738  0.6494012202070323
 
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
