  154
scf done: -4819.801056
 N    21.447166     6.381260    18.201335
 H    21.882311     5.450594    18.194861
 C    21.302984     6.942908    19.547940
 H    20.238214     7.046464    19.777163
 C    21.956819     5.981246    20.588703
 H    23.048414     6.050308    20.486027
 H    21.696062     6.354891    21.583496
 C    21.519592     4.563997    20.392026
 N    22.016275     3.831867    19.322264
 C    21.339314     2.691156    19.368361
 H    21.495406     1.876127    18.678852
 N    20.439045     2.612803    20.396316
 C    20.560511     3.816444    21.045635
 H    19.964312     4.059964    21.910624
 C    21.901324     8.347578    19.703104
 O    21.649183     9.046813    20.677409
 N    13.099092     3.048885    26.320830
 H    13.589461     2.954878    27.204104
 C    13.928514     2.848470    25.134652
 H    14.236424     3.811942    24.714533
 C    15.166525     2.011315    25.514004
 H    14.846406     1.060843    25.953364
 H    15.744349     1.777514    24.616092
 S    16.292720     2.809088    26.721297
 C    13.197458     2.116803    23.991369
 O    13.509215     2.378913    22.826091
 N    12.168388     3.573467    20.061114
 H    12.902133     4.237881    20.269005
 C    12.320832     2.748480    18.876076
 H    11.489118     2.937324    18.189350
 C    13.667546     3.024041    18.183229
 H    14.488225     2.726108    18.842219
 H    13.717464     2.416692    17.276646
 S    13.893654     4.807515    17.779117
 C    12.251752     1.237732    19.182670
 O    11.759767     0.461247    18.355716
 N    12.821021     0.842751    20.344464
 H    13.072644     1.528133    21.057269
 C    12.848810    -0.569674    20.727321
 H    12.980430    -1.145763    19.807407
 C    14.003750    -0.895048    21.690804
 H    13.878766    -0.325017    22.615312
 H    13.901147    -1.954880    21.957173
 C    15.363947    -0.648500    21.115074
 N    15.905041    -1.468711    20.141361
 C    17.098615    -0.949888    19.916110
 H    17.813138    -1.363916    19.221417
 N    17.400745     0.154574    20.696337
 C    16.274863     0.341747    21.446985
 H    16.178857     1.153755    22.148884
 C    11.466885    -0.891039    21.332887
 O    11.221069    -0.840554    22.543072
Fe    19.019259     1.252045    20.646315
 C    20.753477    -1.046685    18.812911
 C    20.302661     0.027367    23.509640
 C    17.261626     3.625581    22.441476
 C    17.696984     2.537073    17.749551
 N    20.262336    -0.183602    21.066014
 C    20.906950    -1.045384    20.188947
 C    21.756380    -1.984859    20.909239
 C    21.615986    -1.682923    22.238935
 C    20.692888    -0.563476    22.320830
 C    22.260083    -2.360197    23.408036
 C    22.611908    -3.037942    20.268539
 C    24.044911    -2.561234    19.897234
 C    25.120631    -2.801459    20.983439
 O    26.245613    -2.283971    20.757073
 O    24.852059    -3.511407    21.991660
 N    18.814874     1.741969    22.609142
 C    19.427231     1.105115    23.648992
 C    19.052263     1.690668    24.915971
 C    18.186611     2.721532    24.620376
 C    18.048857     2.734501    23.169290
 C    19.546892     1.220677    26.253646
 C    17.502127     3.674220    25.555329
 C    18.454113     4.495186    26.436741
 N    17.732098     2.811772    20.179666
 C    17.115137     3.658596    21.056514
 C    16.273258     4.604141    20.354800
 C    16.406864     4.315580    19.015057
 C    17.317672     3.177689    18.937715
 C    15.419028     5.636380    21.034010
 C    15.770775     4.977007    17.825993
 C    16.080926     6.476086    17.686053
 N    19.176550     0.805978    18.664481
 C    18.539842     1.448068    17.621644
 C    18.905028     0.833599    16.353213
 C    19.778116    -0.178628    16.643934
 C    19.927663    -0.169931    18.099677
 C    18.389336     1.265941    15.012633
 C    20.465906    -1.155581    15.739565
 C    19.881675    -2.596561    15.803822
 C    20.974436    -3.693134    16.099793
 O    21.889494    -3.348247    16.894281
 O    20.771754    -4.789586    15.532943
 H    17.299693     1.147935    14.938124
 H    18.613435     2.321435    14.805882
 H    18.838064     0.670976    14.212431
 H    14.818921     5.177990    21.832301
 H    16.021998     6.429888    21.495671
 H    14.730021     6.109615    20.331097
 H    19.643579     0.129414    26.280571
 H    20.537405     1.635104    26.492462
 H    18.858656     1.505780    27.054287
 H    22.549378    -1.638484    24.182009
 H    21.574570    -3.081445    23.878541
 H    23.162872    -2.895679    23.086446
 H    19.156038    -2.675376    16.624864
 H    19.343617    -2.851620    14.885411
 H    15.727081     7.046252    18.550045
 H    17.161885     6.631873    17.597395
 H    15.601582     6.885458    16.788630
 H    19.054763     3.856697    27.090653
 H    19.140802     5.057604    25.794961
 H    17.899868     5.206940    27.059712
 H    24.364325    -3.100198    18.997343
 H    24.053841    -1.499733    19.626177
 H    20.429915    -0.786068    14.707471
 H    21.521926    -1.231745    16.021064
 H    22.722302    -3.884687    20.953663
 H    22.132545    -3.403749    19.353000
 H    17.280450     2.920503    16.824627
 H    16.701924     4.368999    22.997544
 H    20.727414    -0.387058    24.415682
 H    21.296043    -1.797619    18.235769
 H    16.121306     4.486694    16.915804
 H    16.891791     4.376793    24.983001
 C    20.458061     6.588796    17.273276
 O    19.627202     7.490806    17.369910
 C    20.457100     5.598804    16.118104
 H    21.468726     5.289159    15.834382
 H    19.912166     4.696431    16.423172
 H    19.947975     6.043762    15.260232
 N    22.788170     8.713479    18.730605
 H    22.808081     8.180405    17.872373
 H    23.107137     9.671463    18.727359
 C    12.052687     3.941708    26.297149
 O    11.604820     4.404967    25.257493
 C    11.484735     4.310328    27.661261
 H    10.402642     4.433859    27.570626
 H    11.704101     3.565135    28.433020
 H    11.905482     5.271968    27.978171
 N    12.333894     1.152103    24.358418
 H    11.918282     0.511735    23.673012
 H    12.113813     1.030499    25.336750
 C    10.963228     3.676755    20.700785
 O    10.003929     2.975970    20.387659
 C    10.911438     4.692499    21.828792
 H    11.288865     4.256422    22.759243
 H    11.513006     5.583738    21.610993
 H     9.870398     4.987070    21.984175
 N    10.524121    -1.204603    20.403843
 H    10.718574    -0.904664    19.448033
 H     9.563247    -1.161475    20.719733
