129
3-A
E=-3371.74357579 hartrees
Fe     -0.000500    7.309200   -0.000000
C      -1.535100    7.619400   -1.363900
C      -0.467100    8.529900   -1.613900
C       0.704400    7.766200   -1.900000
C       0.356900    6.385600   -1.827800
C      -1.036900    6.279200   -1.502900
H      -2.551800    7.890100   -1.114500
H      -0.528300    9.608300   -1.563600
H       1.690400    8.164000   -2.097300
H       1.040100    5.554900   -1.938900
C      -1.815500    5.029800   -1.389400
C      -1.433000    3.899400   -2.125100
C      -2.961300    4.952800   -0.581000
H      -0.564100    3.953800   -2.774600
C      -2.159100    2.701400   -2.067700
H      -3.261300    5.817800    0.004200
C      -3.721200    3.779000   -0.492700
C      -1.781700    1.535000   -2.820400
C      -3.321000    2.631900   -1.243100
C      -4.895500    3.675900    0.334500
C      -2.508400    0.384800   -2.757200
H      -0.895300    1.590100   -3.447000
C      -4.078000    1.428500   -1.173500
H      -5.200200    4.548000    0.907600
C      -5.616700    2.522800    0.404900
C      -3.684100    0.287400   -1.933500
H      -2.207000   -0.487400   -3.331000
C      -5.240400    1.354000   -0.347800
H      -6.501200    2.467600    1.034500
C      -4.453100   -0.882300   -1.860100
C      -5.968800    0.158200   -0.297400
C      -5.593600   -0.969100   -1.047600
H      -4.156800   -1.734600   -2.463300
H      -6.842600    0.109200    0.346000
C      -6.389800   -2.212100   -1.013400
C      -7.737500   -2.361200   -0.537200
C      -5.974700   -3.503300   -1.487200
C      -8.142900   -3.713500   -0.730600
C      -7.052100   -4.420000   -1.319800
H      -8.345900   -1.580700   -0.102400
H      -4.991400   -3.754500   -1.859100
H      -9.098600   -4.134700   -0.450200
H      -7.029500   -5.474500   -1.557900
C      -0.357800    6.385600    1.827800
C      -0.705500    7.766100    1.899900
C       0.465900    8.530000    1.613800
C       1.534000    7.619700    1.363800
C       1.036000    6.279400    1.502800
H      -1.041000    5.554800    1.938900
H      -1.691600    8.163800    2.097100
H       0.527000    9.608500    1.563400
H       2.550600    7.890500    1.114500
C       1.814700    5.030100    1.389400
C       2.960500    4.953200    0.581000
C       1.432400    3.899600    2.125200
C       3.720600    3.779500    0.492700
H       3.260500    5.818200   -0.004300
H       0.563500    3.953900    2.774600
C       2.158600    2.701800    2.067800
C       4.894900    3.676500   -0.334500
C       3.320600    2.632400    1.243200
C       1.781400    1.535300    2.820500
C       5.616200    2.523500   -0.404900
H       5.199500    4.548700   -0.907600
C       4.077800    1.429100    1.173600
H       0.895000    1.590300    3.447100
C       2.508200    0.385200    2.757400
C       5.240200    1.354700    0.347800
H       6.500800    2.468400   -1.034500
C       3.684000    0.287900    1.933600
H       2.207000   -0.487000    3.331200
C       5.968700    0.159000    0.297500
C       4.453100   -0.881600    1.860200
C       5.593700   -0.968300    1.047700
H       6.842500    0.110100   -0.346000
H       4.157000   -1.734000    2.463400
C       6.390000   -2.211300    1.013600
C       5.975000   -3.502500    1.487200
C       7.737800   -2.360100    0.537500
C       7.052600   -4.419100    1.319900
C       8.143300   -3.712400    0.730900
H       4.991800   -3.753900    1.859000
H       8.346100   -1.579600    0.102800
H       7.030100   -5.473600    1.558000
H       9.099100   -4.133500    0.450600
Fe     -6.483700   -3.640100    0.520400
Fe      6.484200   -3.639100   -0.520300
C      -5.667000   -5.180800    1.647800
C      -6.896500   -4.752300    2.228200
C      -6.766200   -3.371400    2.562800
C      -5.457200   -2.951000    2.189600
C      -4.755400   -4.070500    1.625000
C       5.667900   -5.179900   -1.647800
C       6.897300   -4.751200   -2.228100
C       6.766900   -3.370400   -2.562700
C       5.457800   -2.950200   -2.189600
C       4.756100   -4.069800   -1.625100
H      -5.472200   -6.168300    1.253900
H      -7.783700   -5.357700    2.352800
H      -7.533700   -2.745200    2.996600
H      -5.066300   -1.949400    2.299500
C      -3.363300   -4.075100    1.131800
H       5.473200   -6.167500   -1.254000
H       7.784700   -5.356500   -2.352600
H       7.534300   -2.744000   -2.996300
H       5.066800   -1.948600   -2.299400
C       3.364000   -4.074600   -1.131900
C      -2.686100   -2.868800    0.888700
C      -2.680700   -5.282400    0.918400
C       2.681500   -5.282000   -0.918700
C       2.686600   -2.868400   -0.888800
H      -3.202100   -1.924000    1.026000
C      -1.357000   -2.844800    0.449500
H      -3.178500   -6.225900    1.122700
C      -1.354900   -5.309800    0.461500
C       1.355700   -5.309600   -0.461900
H       3.179500   -6.225400   -1.123100
H       3.202500   -1.923500   -1.026000
C       1.357500   -2.844600   -0.449700
C      -0.647100   -1.614900    0.210900
C      -0.674300   -4.078300    0.226300
C      -0.643600   -6.537800    0.221900
C       0.644500   -6.537700   -0.222300
C       0.674900   -4.078200   -0.226500
C       0.647400   -1.614800   -0.210900
H      -1.169500   -0.676800    0.375900
H      -1.161000   -7.476900    0.401200
H       1.162000   -7.476800   -0.401800
H       1.169700   -0.676600   -0.375800

129
3-B
E=-3371.73929575 hartrees
C      -0.659400    1.939100    7.829400
C      -0.967400    1.575500    6.473600
C      -1.811100    0.414200    6.542100
C      -2.030400    0.086800    7.910900
C      -1.317800    1.031200    8.708400
C       2.698600    5.934900   -1.781000
C       2.831700    7.317600   -2.134100
C       3.671800    7.414100   -3.282800
C       4.064800    6.092700   -3.653500
C       3.464000    5.183600   -2.734500
H      -0.010300    2.746000    8.138500
H      -2.203100   -0.137500    5.699600
H      -2.609600   -0.749800    8.276600
H       2.339800    8.141500   -1.635100
H       4.685600    5.826900   -4.498200
H       3.566100    4.107400   -2.736200
C      -0.516600    2.267300    5.248800
C      -0.736700    1.701700    3.981900
C       0.129800    3.510900    5.321400
C      -0.296900    2.325800    2.807900
H      -1.237700    0.742700    3.898600
C       0.593000    4.172100    4.174700
H       0.281300    3.984600    6.286700
C       0.395400    3.570400    2.896500
C      -0.497700    1.744700    1.505400
C       1.277900    5.436300    4.234300
C       0.902100    4.194400    1.721700
C       0.000000    2.333700    0.382800
H      -1.044300    0.808700    1.436100
C       1.756400    6.038000    3.109400
H       1.415500    5.903200    5.206300
C       0.735800    3.569100    0.448700
C       1.601300    5.434700    1.812300
H      -0.149400    1.875000   -0.591300
H       2.279700    6.988400    3.176500
C       1.298600    4.167400   -0.685700
C       2.138700    6.001400    0.646600
C       2.012300    5.372200   -0.599800
H       1.177000    3.688000   -1.653000
H       2.702700    6.927400    0.721000
H      -1.253800    1.035400    9.787800
H       3.927600    8.324300   -3.807600
Fe      0.000000    0.000000    7.476500
C      -2.831700   -7.317600   -2.134100
C      -2.698600   -5.934900   -1.781000
C      -3.464000   -5.183600   -2.734500
C      -4.064800   -6.092700   -3.653500
C      -3.671800   -7.414100   -3.282800
C       0.967400   -1.575500    6.473600
C       0.659400   -1.939100    7.829400
C       1.317800   -1.031200    8.708400
C       2.030400   -0.086800    7.910900
C       1.811100   -0.414200    6.542100
H      -2.339800   -8.141500   -1.635100
H      -3.566100   -4.107400   -2.736200
H      -4.685600   -5.826900   -4.498200
H       0.010300   -2.746000    8.138500
H       2.609600    0.749800    8.276600
H       2.203100    0.137500    5.699600
C       0.516600   -2.267300    5.248800
C       0.736700   -1.701700    3.981900
C      -0.129800   -3.510900    5.321400
C       0.296900   -2.325800    2.807900
H       1.237700   -0.742700    3.898600
C      -0.593000   -4.172100    4.174700
H      -0.281300   -3.984600    6.286700
C      -0.395400   -3.570400    2.896500
C       0.497700   -1.744700    1.505400
C      -1.277900   -5.436300    4.234300
C      -0.902100   -4.194400    1.721700
C       0.000000   -2.333700    0.382800
H       1.044300   -0.808700    1.436100
C      -1.756400   -6.038000    3.109400
H      -1.415500   -5.903200    5.206300
C      -0.735800   -3.569100    0.448700
C      -1.601300   -5.434700    1.812300
H       0.149400   -1.875000   -0.591300
H      -2.279700   -6.988400    3.176500
C      -1.298600   -4.167400   -0.685700
C      -2.138700   -6.001400    0.646600
C      -2.012300   -5.372200   -0.599800
H      -1.177000   -3.688000   -1.653000
H      -2.702700   -6.927400    0.721000
H      -3.927600   -8.324300   -3.807600
H       1.253800   -1.035400    9.787800
Fe     -2.000100   -6.267700   -3.734800
C       1.380800    5.735300   -5.641800
C       0.625200    4.987400   -4.676400
C      -0.062200    5.938200   -3.852300
C       0.260500    7.250100   -4.307000
C       1.149500    7.124700   -5.417300
C      -0.625200   -4.987400   -4.676400
C      -1.380800   -5.735300   -5.641800
C      -1.149500   -7.124700   -5.417300
C      -0.260500   -7.250100   -4.307000
C       0.062200   -5.938200   -3.852300
H       2.013400    5.307700   -6.407700
H      -0.680200    5.693000   -2.999100
H      -0.076200    8.176500   -3.862600
H      -2.013400   -5.307700   -6.407700
H       0.076200   -8.176500   -3.862600
H       0.680200   -5.693000   -2.999100
C      -0.469900   -3.515500   -4.628100
C       0.820900   -2.967100   -4.586100
C      -1.572000   -2.648600   -4.669200
C       1.032900   -1.580600   -4.597800
H       1.679100   -3.633600   -4.575200
C      -1.411900   -1.255200   -4.647900
H      -2.573800   -3.066300   -4.699600
C      -0.094300   -0.706100   -4.619300
C       2.350000   -1.000400   -4.605800
C      -2.530100   -0.349200   -4.641300
C       0.094300    0.706100   -4.619300
C       2.530100    0.349200   -4.641300
H       3.207300   -1.668300   -4.593100
C      -2.350000    1.000400   -4.605800
H      -3.533100   -0.767800   -4.658600
C       1.411900    1.255200   -4.647900
C      -1.032900    1.580600   -4.597800
H       3.533100    0.767800   -4.658600
H      -3.207300    1.668300   -4.593100
C       1.572000    2.648600   -4.669200
C      -0.820900    2.967100   -4.586100
C       0.469900    3.515500   -4.628100
H       2.573800    3.066300   -4.699600
H      -1.679100    3.633600   -4.575200
H      -1.597800   -7.939600   -5.969100
H       1.597800    7.939600   -5.969100
Fe      2.000100    6.267700   -3.734800

129
3-C
E=-3371.73206105 hartrees
Fe      5.943200    4.441300    0.189100
H       4.460400    2.744700    1.904100
C       4.835100    3.754200    1.803700
C       4.130700    4.841700    1.185800
C       6.106600    4.229100    2.241400
C       4.993200    5.985300    1.239800
C       6.206400    5.609300    1.888700
H       6.871100    3.638900    2.727800
H       4.768300    6.957000    0.821300
H       7.065100    6.246900    2.048700
C      -6.183400    2.871900   -1.789900
C      -7.601200    2.999200   -1.739400
C      -5.592200    4.003800   -1.127600
H      -5.653200    2.037400   -2.225100
C      -7.909000    4.203000   -1.039500
H      -8.314700    2.288300   -2.132500
C      -6.680600    4.817000   -0.659200
H      -8.898700    4.571000   -0.807100
H      -6.591500    5.734600   -0.095400
C      -4.149400    4.250500   -0.923800
C      -3.192900    3.442900   -1.559500
C      -3.696600    5.270300   -0.070100
C      -1.823100    3.566300   -1.290400
H      -3.514300    2.684500   -2.266900
C      -2.334000    5.456500    0.203000
H      -4.414200    5.922100    0.419200
C      -1.379100    4.572500   -0.382700
C      -0.842500    2.685000   -1.866300
C      -1.852300    6.488300    1.084600
C       0.000000    4.676500   -0.044300
C       0.468500    2.753600   -1.506400
H      -1.175300    1.941900   -2.586500
C      -0.528200    6.607200    1.383900
H      -2.574900    7.175500    1.517400
C       0.938200    3.739600   -0.570600
C       0.448300    5.695600    0.847700
H       1.188300    2.053700   -1.919900
H      -0.187500    7.390900    2.055600
C       2.277600    3.809700   -0.164500
C       1.808200    5.751900    1.191800
H       2.982300    3.072500   -0.534600
C       2.727900    4.808000    0.709700
H       2.147900    6.519500    1.882200
C       5.578800    3.919000   -1.789900
C       6.398000    5.083200   -1.739400
C       6.263500    2.841100   -1.127600
H       4.591000    3.877100   -2.225100
C       7.594400    4.747800   -1.039500
H       6.139100    6.056600   -2.132500
C       7.511900    3.377100   -0.659200
H       8.408000    5.421000   -0.807100
H       8.262100    2.841100   -0.095400
C       2.127700   -5.998100    1.185800
C       0.833700   -6.064400    1.803700
C       2.686800   -7.316900    1.239800
C       0.609200   -7.403000    2.241400
H       0.146800   -5.235200    1.904100
C       1.754600   -8.179500    1.888700
H       3.640800   -7.608000    0.821300
H      -0.284100   -7.770000    2.727800
H       1.877400   -9.241900    2.048700
C       5.755700    1.468200   -0.923800
C       4.578100    1.043700   -1.559500
C       6.412500    0.566200   -0.070100
C       4.000100   -0.204300   -1.290400
H       4.082000    1.701300   -2.266900
C       5.892500   -0.706900    0.203000
H       7.335800    0.861700    0.419200
C       4.649400   -1.091900   -0.382700
C       2.746500   -0.612800   -1.866300
C       6.545200   -1.640000    1.084600
C       4.050000   -2.338200   -0.044300
C       2.150500   -1.782500   -1.506400
H       2.269400    0.046800   -2.586500
C       5.986100   -2.846100    1.383900
H       7.501600   -1.357800    1.517400
C       2.769500   -2.682300   -0.570600
C       4.708300   -3.236000    0.847700
H       1.184400   -2.055900   -1.919900
H       6.494500   -3.533100    2.055600
C       2.160500   -3.877300   -0.164500
C       4.077200   -4.441900    1.191800
H       1.169700   -4.119000   -0.534600
C       2.799900   -4.766400    0.709700
H       4.572100   -5.119900    1.882200
Fe      0.874600   -7.367600    0.189100
H       2.175600   -8.344900   -2.132500
C       1.203200   -8.082400   -1.739400
C       0.604600   -6.790900   -1.789900
C       0.314600   -8.950900   -1.039500
C      -0.671300   -6.844900   -1.127600
H       1.062200   -5.914500   -2.225100
C      -0.831300   -8.194000   -0.659200
H       0.490700   -9.992000   -0.807100
H      -1.670600   -8.575700   -0.095400
C      -6.258400    1.156400    1.185800
C      -5.668800    2.310200    1.803700
C      -7.680000    1.331600    1.239800
C      -6.715800    3.173900    2.241400
H      -4.607200    2.490500    1.904100
C      -7.961000    2.570300    1.888700
H      -8.409100    0.651000    0.821300
H      -6.587000    4.131100    2.727800
H      -8.942500    2.995100    2.048700
C      -1.606300   -5.718700   -0.923800
C      -1.385200   -4.486600   -1.559500
C      -2.715900   -5.836500   -0.070100
C      -2.177000   -3.362000   -1.290400
H      -0.567700   -4.385700   -2.266900
C      -3.558500   -4.749600    0.203000
H      -2.921600   -6.783800    0.419200
C      -3.270300   -3.480600   -0.382700
C      -1.904000   -2.072200   -1.866300
C      -4.692900   -4.848300    1.084600
C      -4.050000   -2.338200   -0.044300
C      -2.619000   -0.971100   -1.506400
H      -1.094100   -1.988800   -2.586500
C      -5.457900   -3.761100    1.383900
H      -4.926700   -5.817700    1.517400
C      -3.707700   -1.057300   -0.570600
C      -5.156700   -2.459500    0.847700
H      -2.372700    0.002200   -1.919900
H      -6.307000   -3.857900    2.055600
C      -4.438100    0.067600   -0.164500
C      -5.885400   -1.310000    1.191800
H      -4.152000    1.046500   -0.534600
C      -5.527800   -0.041600    0.709700
H      -6.720000   -1.399600    1.882200
Fe     -6.817900    2.926400    0.189100

129
3-D
E=-3371.72802778 hartrees
Fe      0.000000    7.690200    0.000000
H      -0.087000    6.156600    2.407000
C      -0.621500    6.911000    1.846200
C      -1.623900    6.644300    0.858500
C      -0.430000    8.320900    1.932400
C      -2.039600    7.911800    0.329300
C      -1.312000    8.941000    0.996700
H       0.286200    8.828600    2.564000
H      -2.786100    8.052300   -0.440500
H      -1.386300   10.001600    0.798700
C      -6.295900   -2.917300   -1.846200
C      -7.421100   -3.788100   -1.932400
C      -6.566100   -1.915800   -0.858500
H      -5.375300   -3.002900   -2.407000
C      -8.399100   -3.334300   -0.996700
H      -7.502700   -4.662200   -2.564000
C      -7.871600   -2.189600   -0.329300
H      -9.354700   -3.800200   -0.798700
H      -8.366600   -1.613300    0.440500
C      -5.736800   -0.725200   -0.572600
C      -5.241400    0.026500   -1.648100
C      -5.492200   -0.282400    0.734200
C      -4.531500    1.218400   -1.447700
H      -5.445600   -0.302700   -2.663400
C      -4.765600    0.890300    0.986000
H      -5.865200   -0.866100    1.570800
C      -4.286900    1.663500   -0.114900
C      -4.061200    2.029600   -2.539100
C      -4.483200    1.352000    2.319200
C      -3.584100    2.880800    0.114900
C      -3.412400    3.206600   -2.319200
H      -4.246500    1.685900   -3.553500
C      -3.788300    2.502300    2.539100
H      -4.838900    0.757400    3.156900
C      -3.153800    3.682000   -0.986000
C      -3.320900    3.315200    1.447700
H      -3.075300    3.811900   -3.156900
H      -3.583300    2.834600    3.553500
C      -2.501600    4.897600   -0.734200
C      -2.643600    4.525900    1.648100
H      -2.182500    5.512500   -1.570800
C      -2.240300    5.330800    0.572600
H      -2.460700    4.867400    2.663400
C       0.621500    6.911000   -1.846200
C       0.430000    8.320900   -1.932400
C       1.623900    6.644300   -0.858500
H       0.087000    6.156600   -2.407000
C       1.312000    8.941000   -0.996700
H      -0.286200    8.828600   -2.564000
C       2.039600    7.911800   -0.329300
H       1.386300   10.001600   -0.798700
H       2.786100    8.052300    0.440500
H       7.502700   -4.662200    2.564000
C       7.421100   -3.788100    1.932400
C       6.295900   -2.917300    1.846200
C       8.399100   -3.334300    0.996700
C       6.566100   -1.915800    0.858500
H       5.375300   -3.002900    2.407000
C       7.871600   -2.189600    0.329300
H       9.354700   -3.800200    0.798700
H       8.366600   -1.613300   -0.440500
C       2.240300    5.330800   -0.572600
C       2.643600    4.525900   -1.648100
C       2.501600    4.897600    0.734200
C       3.320900    3.315200   -1.447700
H       2.460700    4.867400   -2.663400
C       3.153800    3.682000    0.986000
H       2.182500    5.512500    1.570800
C       3.584100    2.880800   -0.114900
C       3.788300    2.502300   -2.539100
C       3.412400    3.206600    2.319200
C       4.286900    1.663500    0.114900
C       4.483200    1.352000   -2.319200
H       3.583300    2.834600   -3.553500
C       4.061200    2.029600    2.539100
H       3.075300    3.811900    3.156900
C       4.765600    0.890300   -0.986000
C       4.531500    1.218400    1.447700
H       4.838900    0.757400   -3.156900
H       4.246500    1.685900    3.553500
C       5.492200   -0.282400   -0.734200
C       5.241400    0.026500    1.648100
H       5.865200   -0.866100   -1.570800
C       5.736800   -0.725200    0.572600
H       5.445600   -0.302700    2.663400
Fe      6.659900   -3.845100    0.000000
C       4.942200   -4.728500   -0.858500
C       5.674300   -3.993800   -1.846200
C       5.832000   -5.722200   -0.329300
C       6.991100   -4.532800   -1.932400
H       5.288300   -3.153700   -2.407000
C       7.087100   -5.606700   -0.996700
H       5.580500   -6.439000    0.440500
H       7.788900   -4.166500   -2.564000
H       7.968500   -6.201300   -0.798700
C      -4.942200   -4.728500    0.858500
C      -5.674300   -3.993800    1.846200
C      -5.832000   -5.722200    0.329300
C      -6.991100   -4.532800    1.932400
H      -5.288300   -3.153700    2.407000
C      -7.087100   -5.606700    0.996700
H      -5.580500   -6.439000   -0.440500
H      -7.788900   -4.166500    2.564000
H      -7.968500   -6.201300    0.798700
C       3.496400   -4.605600   -0.572600
C       2.597700   -4.552400   -1.648100
C       2.990600   -4.615200    0.734200
C       1.210600   -4.533600   -1.447700
H       2.984900   -4.564700   -2.663400
C       1.611800   -4.572300    0.986000
H       3.682700   -4.646400    1.570800
C       0.702800   -4.544300   -0.114900
C       0.272900   -4.531900   -2.539100
C       1.070800   -4.558500    2.319200
C      -0.702800   -4.544300    0.114900
C      -1.070800   -4.558500   -2.319200
H       0.663200   -4.520500   -3.553500
C      -0.272900   -4.531900    2.539100
H       1.763600   -4.569300    3.156900
C      -1.611800   -4.572300   -0.986000
C      -1.210600   -4.533600    1.447700
H      -1.763600   -4.569300   -3.156900
H      -0.663200   -4.520500    3.553500
C      -2.990600   -4.615200   -0.734200
C      -2.597700   -4.552400    1.648100
H      -3.682700   -4.646400   -1.570800
C      -3.496400   -4.605600    0.572600
H      -2.984900   -4.564700    2.663400
Fe     -6.659900   -3.845100    0.000000
