48
optimised structure of haem-CO
  Fe          0.3426185523          -0.0030036217           0.0000000000
  C           2.1446719590           0.0094664342           0.0000000000
  O           3.2847360961           0.0169650870           0.0000000000
  N           0.3103479170           2.0277999240           0.0000000000
  N           0.3091227617          -0.0028226502          -2.0288897914
  N           0.3091227617          -0.0028226502           2.0288897914
  N           0.3433829554          -2.0317006560           0.0000000000
  C           0.3145995849           2.4195190646          -2.4240172926
  C           0.3572789503          -2.4239082229           2.4228501552
  C           0.3276478532           2.8485235670          -1.0985593486
  C           0.3024693414           1.0931034738          -2.8486447903
  C           0.3216315073          -1.0986406810           2.8482336639
  C           0.3756473086          -2.8513752290           1.0977984606
  H           0.3202922790           3.1868188022          -3.1935015742
  H           0.3763221902          -3.1913454053           3.1916945030
  C           0.2950624903           0.6774814745          -4.2362009513
  C           0.3072848601          -0.6837290913           4.2357115843
  C           0.4154748004          -4.2365612778           0.6813428368
  C           0.3276478532           2.8485235670           1.0985593486
  C           0.3024693414           1.0931034738           2.8486447903
  C           0.2950624903           0.6774814745           4.2362009513
  C           0.3145995849           2.4195190646           2.4240172926
  H           0.3202922790           3.1868188022           3.1935015742
  C           0.3756473086          -2.8513752290          -1.0977984606
  C           0.4154748004          -4.2365612778          -0.6813428368
  C           0.3572789503          -2.4239082229          -2.4228501552
  H           0.3763221902          -3.1913454053          -3.1916945030
  C           0.3216315073          -1.0986406810          -2.8482336639
  C           0.3072848601          -0.6837290913          -4.2357115843
  C           0.3408676120           4.2336776300           0.6818208215
  H           0.3534829772           5.0810131370           1.3563949629
  C           0.3408676120           4.2336776300          -0.6818208215
  H           0.3534829772           5.0810131370          -1.3563949629
  H           0.2861259760           1.3530816058           5.0827075474
  H           0.3101879269          -1.3596665979           5.0818191755
  H           0.4424975522          -5.0832121968           1.3561456979
  H           0.4424975522          -5.0832121968          -1.3561456979
  H           0.3101879269          -1.3596665979          -5.0818191755
  H           0.2861259760           1.3530816058          -5.0827075474
  N          -1.7475898271          -0.0120803942           0.0000000000
  C          -2.5830052874          -1.1090606247           0.0000000000
  C          -2.5258362808           1.0525191772           0.0000000000
  C          -3.8882105704          -0.6954316634           0.0000000000
  N          -3.8346897531           0.6867574675           0.0000000000
  H          -2.1835081056          -2.1100968784           0.0000000000
  H          -2.1847137389           2.0755720869           0.0000000000
  H          -4.8201479380          -1.2387458556           0.0000000000
  H          -4.6225775615           1.3184231788           0.0000000000
