 C  N Fe Ir  O  H                       
   1.00000000000000     
     9.8736660799999996    0.0000000000000000    0.0000000000000000
    -4.9368330399999980    8.5508456537647159    0.0000000000000000
     0.0000000000000006    0.0000000000000011   15.6500000000000004
   C    N    Fe   Ir   O    H 
    22     6     1     1     1     1
Direct
  0.0773259519285133  0.1600432229271038  0.4648923597385329
  0.0832323237062085  0.4167718346126315  0.4602582601091251
  0.1646342889536768  0.3335994118502066  0.4643381256992996
  0.0882890255110499  0.6740571680681492  0.4630994642567683
  0.1643924538146774  0.5851380263815227  0.4620082758449958
  0.0818184952110185  0.9209410599869925  0.4681938163561827
  0.1737210127838954  0.8449978368032751  0.4667428487811810
  0.3275542159081360  0.6703298018712970  0.4644149003606226
  0.4024205416025888  0.5820793660345785  0.4687145001110469
  0.3428920249684703  0.9314308004967002  0.4663776816982905
  0.4162646681342673  0.8383122418882248  0.4642194178861655
  0.5930373301152465  0.1684574410533108  0.4628352825437714
  0.6703655887098567  0.0804468805456135  0.4604659658103443
  0.5814202993303444  0.9133380937037446  0.4636485483231670
  0.6552574006013182  0.8211954855066250  0.4667784072912635
  0.8343265037070944  0.1612873949643671  0.4593527775090324
  0.9110465234341792  0.0728492690340350  0.4621767999988758
  0.8391710477551493  0.4127222232240709  0.4604811596821417
  0.9188647161887877  0.3291671674727477  0.4586843248332743
  0.9238290845237616  0.5842288547533084  0.4622818340233635
  0.8238595169325201  0.9019524569832758  0.4653666714716972
  0.9120850534142096  0.8219482293747722  0.4661615086861189
  0.5622932985659416  0.6587587127249142  0.4713305502928816
  0.3249722578164436  0.4193988869500397  0.4706706723589892
  0.1565565306893304  0.0810730303453154  0.4706998209520288
  0.8390973166194562  0.6592631440054917  0.4647417443686811
  0.6777835465670832  0.3316864035588828  0.4633528716098828
  0.4341713621173212  0.0945908686720009  0.4687274839434309
  0.3816185194199445  0.2567188207135140  0.5137738644953832
  0.6129078997082033  0.4931139598820962  0.4717408972136717
  0.3676063647364992  0.2521605323367746  0.6303159695795933
  0.4534395068500532  0.3391991942287133  0.6603957630218920
 
  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
