109
High spin now favoured
  C      -1.0207482446     2.8663492398     2.1065259481
  C      -1.2105169806     1.5004667375     2.4531953681
  C      -0.1702336605     0.7943014755     3.0866034698
  C       1.0446962455     1.4499410293     3.3403715176
  C       1.2420992598     2.7830605918     3.0122731702
  C       0.1946058142     3.4768655373     2.3911249246
  C      -2.5787072909     0.9136053678     2.2695492274
  C      -3.0638658565     0.5568567334     0.9905252977
  C      -4.4220347882     0.1792138527     0.8600590919
  C      -5.2311421880     0.1003346430     1.9935115292
  C      -4.7333407776     0.4017484182     3.2570716266
  C      -3.4147838433     0.8219868534     3.3849782313
  C      -2.1445505648     0.5714118963    -0.1553033668
  C      -2.3711210550     0.4851950439    -1.4346412414
  O      -2.3976792516     0.4396084511    -2.6273871844
  C      -5.0126559185    -0.0972485333    -0.4848977057
  C      -5.1675227720    -1.4193255905    -0.9400348587
  C      -5.6889253668    -1.6423521378    -2.2147157815
  C      -6.0775624579    -0.5924710714    -3.0452587542
  C      -5.9426901119     0.7092849660    -2.5658647144
  C      -5.4175559992     0.9757569762    -1.3015389766
  C      -4.7818358495    -2.5932146379    -0.0740087491
  C      -6.6461131811    -0.8592843270    -4.4167339045
  C      -5.2555757474     2.4068105394    -0.8496414452
  C      -0.3233516835    -0.6413801868     3.5330345003
  C       2.5372030909     3.4870480127     3.3191166541
  C      -2.1318808511     3.6476510289     1.4515321006
  Fe     -0.1166675006     0.3856214861     0.1834040349
  O       1.8667489780    -0.0098670344     0.7627792002
  C       2.1658200176    -0.5038965001    -0.4006173638
  O       1.2496299450    -0.5320199722    -1.2958274655
  C       3.5252410928    -1.0159880531    -0.6776266325
  C       4.4741463391    -0.1329594522    -1.1988963826
  C       5.7528362370    -0.6180755999    -1.4745243850
  C       6.0632406552    -1.9548207578    -1.2342236052
  C       5.0999618445    -2.8215265362    -0.7239623266
  C       3.8115960144    -2.3627923237    -0.4418514303
  C       4.0776865503     1.2878607398    -1.4462749657
  C       4.2084480988     2.2331992469    -0.4175640402
  C       3.8004672046     3.5494501381    -0.6527181243
  C       3.2552033772     3.9386131534    -1.8751649038
  C       3.1113449079     2.9733706614    -2.8746307036
  C       3.5079145470     1.6502890113    -2.6814677939
  C       4.7260033906     1.8212789086     0.9372880130
  C       3.2793052660     0.6204740680    -3.7603298264
  C       2.7984443960     5.3555911960    -2.1139364436
  C       2.7461788223    -3.2834628448     0.0698630007
  C       1.9618876236    -4.0145661541    -0.8428073171
  C       0.9948623341    -4.8918901045    -0.3515421068
  C       0.7698706130    -5.0492130961     1.0164939272
  C       1.5373996707    -4.2938120985     1.9019917365
  C       2.5218070489    -3.4091733055     1.4517833720
  C       2.1272842396    -3.8272940846    -2.3307892542
  C      -0.3129666422    -5.9733901910     1.5130351246
  C       3.3127986026    -2.5868008924     2.4378818366
  C       0.2778520025     2.4268343928    -0.6914586424
  O       0.1174872437     3.4289542586    -1.2176116950
  C      -0.7066610744    -1.7953447662     0.5858086339
  O      -1.3323202494    -2.7518672873     0.5335277295
  H       5.3358515345    -3.8633004620    -0.5477756441
  H       7.0568552964    -2.3240516184    -1.4518963410
  H       6.4969744662     0.0551917405    -1.8798592507
  H       0.3915134472    -5.4541867772    -1.0554472340
  H       1.3709150745    -4.3952503375     2.9688158886
  H       1.8586574588    -2.8070797615    -2.6151693089
  H       1.4827016270    -4.5122248420    -2.8814495844
  H       3.1565299807    -3.9973985372    -2.6511136098
  H      -0.1733218287    -6.2208022755     2.5658061994
  H      -0.3297405524    -6.9059859274     0.9468943105
  H      -1.2954000246    -5.5059560810     1.4069718450
  H       4.3871674539    -2.7266197913     2.3056013036
  H       3.0581795596    -2.8588631398     3.4626058959
  H       3.1008749361    -1.5238229304     2.2987356993
  H       2.6705801981     3.2545206190    -3.8247294335
  H       3.9143647943     4.2841668226     0.1366892426
  H       4.1776328554     0.0338194186    -3.9586998588
  H       2.9674618071     1.0942742669    -4.6909399381
  H       2.4934223026    -0.0749301641    -3.4546244408
  H       1.7142709446     5.3969881733    -2.2409428438
  H       3.0622557701     6.0041860698    -1.2781294635
  H       3.9645739422     1.2327641694     1.4575226479
  H       4.9659589170     2.6920731155     1.5466989435
  H       5.6203977506     1.2023750386     0.8595560676
  H      -3.0225496143     1.1028479604     4.3544634801
  H      -5.3722819634     0.3323139447     4.1272601363
  H      -6.2665467077    -0.1923755370     1.8693786892
  H       0.3313175691     4.5204314313     2.1299021682
  H       1.8493171327     0.8874718683     3.7979950905
  H      -2.3885279337     3.2243703883     0.4773919931
  H      -1.8433439210     4.6881428675     1.3059445633
  H      -3.0423067329     3.6215516373     2.0530398438
  H      -0.2820469996    -0.7106508197     4.6221463900
  H       0.4853214478    -1.2558561053     3.1303046804
  H      -1.2736304212    -1.0673468406     3.2157156833
  H       2.9434840172     3.9598594811     2.4235197645
  H       3.2853428482     2.7922692115     3.6991721836
  H       2.3887313782     4.2675236828     4.0688580128
  H      -6.2366188341     1.5400802072    -3.1975712695
  H      -5.7872493563    -2.6625651624    -2.5692351015
  H      -3.7819394994    -2.4779529154     0.3421034434
  H      -4.8020420224    -3.5192112255    -0.6490229146
  H      -5.4685912271    -2.7073727969     0.7682527367
  H      -5.5330744367     2.5350328808     0.1969056042
  H      -5.8710959883     3.0738266204    -1.4532731860
  H      -4.2170376671     2.7332735367    -0.9537433515
  H      -7.7374057625    -0.9199898375    -4.3852329255
  H      -6.2749101471    -1.8013691360    -4.8221335327
  H      -6.3794105779    -0.0666108384    -5.1168318391
  H       3.2516649907     5.7703894594    -3.0163363537

