18
LA  E = -534.3564435
O       -0.285902000     -1.371525000     -0.529098000
C        1.045041000     -0.946384000     -0.168510000
C        1.363505000     -1.356927000      1.268514000
C        1.331605000      0.530808000     -0.406014000
O        2.464549000      0.933964000     -0.492306000
O        0.285898000      1.371481000     -0.529215000
C       -1.045043000      0.946370000     -0.168581000
C       -1.363495000      1.357032000      1.268411000
C       -1.331608000     -0.530842000     -0.405960000
O       -2.464553000     -0.934005000     -0.492210000
H        1.700019000     -1.489595000     -0.852917000
H        2.404670000     -1.111748000      1.494136000
H        1.212009000     -2.433394000      1.382600000
H        0.718230000     -0.838359000      1.984137000
H       -1.700026000      1.489524000     -0.853028000
H       -0.718214000      0.838524000      1.984072000
H       -2.404658000      1.111872000      1.494062000
H       -1.211999000      2.433509000      1.382406000
17
CHO  E = -309.8758443
O       -1.511468000      0.040639000      0.783764000
C       -1.095710000     -0.628787000     -0.414985000
C       -0.985708000      0.837445000     -0.296059000
C        0.347453000      1.517070000     -0.032662000
C        1.549540000      0.567861000     -0.174934000
C        1.273113000     -0.806514000      0.445306000
C        0.126948000     -1.510812000     -0.293703000
H        0.459139000      2.367006000     -0.716865000
H        0.311965000      1.933400000      0.982420000
H        1.778759000      0.431803000     -1.241488000
H        2.435958000      1.025772000      0.279248000
H        2.173059000     -1.430895000      0.406038000
H        1.005081000     -0.689014000      1.501845000
H        0.450226000     -1.786485000     -1.307978000
H       -0.148704000     -2.443606000      0.215054000
H       -1.920770000     -1.039455000     -1.001679000
H       -1.746780000      1.448783000     -0.784481000
88
Fered  E = -2099.7205956
Fe       0.000013000      0.878028000     -0.001885000
O        0.752644000      0.121888000     -1.588780000
O       -0.746636000      0.117604000      1.586074000
O        4.354402000     -4.081833000     -1.814667000
O       -4.365133000     -4.071573000      1.814221000
N        0.001853000      3.016574000      0.000262000
N       -2.060173000      1.563474000     -0.866496000
N        2.063004000      1.562485000      0.868450000
C       -1.075845000      3.677506000     -0.456883000
C       -1.103869000      5.076695000     -0.475706000
H       -1.971309000      5.607609000     -0.847795000
C        0.003444000      5.777155000     -0.001628000
H        0.004094000      6.862644000     -0.002338000
C        1.109929000      5.076011000      0.473322000
H        1.978027000      5.606435000      0.844562000
C        1.080419000      3.676788000      0.456368000
C        2.238137000      2.835655000      0.876560000
C        3.521003000      3.526078000      1.260070000
H        4.264301000      2.793441000      1.575819000
H        3.345040000      4.227068000      2.084369000
H        3.928619000      4.099106000      0.419443000
C        3.125494000      0.644378000      1.075770000
C        3.098445000     -0.148412000      2.238127000
C        4.088089000     -1.122147000      2.388384000
H        4.087341000     -1.734833000      3.286183000
C        5.054753000     -1.323254000      1.403990000
H        5.806495000     -2.097615000      1.529070000
C        5.047465000     -0.541145000      0.252332000
H        5.777049000     -0.720259000     -0.531946000
C        4.090713000      0.460293000      0.065541000
C        2.037813000      0.073354000      3.284253000
H        2.107969000     -0.683438000      4.071439000
H        1.033164000      0.035746000      2.844353000
H        2.143777000      1.058781000      3.758621000
C        4.071593000      1.275595000     -1.203744000
H        3.050524000      1.406713000     -1.572975000
H        4.644275000      0.768282000     -1.983578000
H        4.514352000      2.270811000     -1.059846000
C       -2.234053000      2.836902000     -0.876635000
C       -3.515917000      3.527828000     -1.262326000
H       -4.259243000      2.795484000     -1.578754000
H       -3.338303000      4.228261000     -2.086729000
H       -3.924340000      4.101599000     -0.422556000
C       -3.123833000      0.646413000     -1.073275000
C       -3.098100000     -0.146653000     -2.235383000
C       -4.089358000     -1.118859000     -2.385250000
H       -4.089744000     -1.731761000     -3.282904000
C       -5.056193000     -1.318132000     -1.400680000
H       -5.809223000     -2.091283000     -1.525440000
C       -5.047564000     -0.535673000     -0.249237000
H       -5.777513000     -0.713229000      0.535038000
C       -4.089232000      0.464270000     -0.062864000
C       -2.037492000      0.073417000     -3.281943000
H       -2.143611000      1.058043000     -3.757986000
H       -2.107740000     -0.684671000     -4.067870000
H       -1.032633000      0.036703000     -2.842436000
C       -4.069306000      1.280872000      1.205560000
H       -3.048569000      1.408806000      1.576818000
H       -4.645434000      0.776680000      1.984862000
H       -4.508014000      2.277549000      1.059621000
C       -1.570682000     -0.938253000      1.616006000
C       -2.355675000     -1.184851000      2.761653000
H       -2.248536000     -0.517321000      3.611995000
C       -3.266966000     -2.232928000      2.796435000
H       -3.882444000     -2.411345000      3.673449000
C       -3.416532000     -3.081316000      1.692187000
C       -2.621788000     -2.877073000      0.561833000
H       -2.713736000     -3.512171000     -0.311030000
C       -1.713830000     -1.819001000      0.528388000
H       -1.122279000     -1.657150000     -0.367394000
C       -4.577381000     -4.900035000      0.691080000
H       -4.884948000     -4.317536000     -0.189080000
H       -5.378240000     -5.590044000      0.966646000
H       -3.677896000     -5.476997000      0.432594000
C        1.572276000     -0.937526000     -1.618254000
C        1.713644000     -1.816755000     -0.529243000
H        1.124744000     -1.650214000      0.367427000
C        2.617380000     -2.878443000     -0.561998000
H        2.707974000     -3.512307000      0.311899000
C        3.409794000     -3.087736000     -1.693075000
C        3.262000000     -2.240666000     -2.798595000
H        3.875709000     -2.422887000     -3.676069000
C        2.354807000     -1.189002000     -2.764481000
H        2.249241000     -0.522455000     -3.615788000
C        4.568239000     -4.906040000     -0.688697000
H        4.879167000     -4.320286000      0.188120000
H        5.367128000     -5.598621000     -0.963558000
H        3.668474000     -5.480342000     -0.425306000
106
1ared  E = -2634.12606
Fe       0.212140000     -0.644467000      0.300272000
O       -1.181419000      0.694995000      0.589512000
O        1.819385000     -1.703184000      0.291269000
O       -6.073385000      0.998436000     -2.020753000
O        6.479102000     -1.172645000     -2.655541000
N       -0.592115000     -2.337272000     -0.847354000
N        0.079225000     -0.054477000     -2.104927000
N       -0.610810000     -2.187285000      1.855730000
C       -0.345888000     -2.392199000     -2.162458000
C       -0.426802000     -3.606088000     -2.857917000
H       -0.225619000     -3.649867000     -3.920772000
C       -0.763503000     -4.760673000     -2.157311000
H       -0.837268000     -5.712300000     -2.674156000
C       -0.987274000     -4.688411000     -0.784545000
H       -1.227340000     -5.581063000     -0.220602000
C       -0.869714000     -3.445998000     -0.150083000
C       -0.977344000     -3.301747000      1.335725000
C       -1.459759000     -4.491503000      2.126337000
H       -1.609623000     -4.221150000      3.171798000
H       -0.725369000     -5.304682000      2.084159000
H       -2.401020000     -4.872571000      1.715901000
C       -0.554807000     -2.017349000      3.269155000
C        0.589697000     -2.470983000      3.953235000
C        0.649751000     -2.262919000      5.335824000
H        1.528633000     -2.604017000      5.876537000
C       -0.387354000     -1.629058000      6.017172000
H       -0.322097000     -1.477621000      7.090709000
C       -1.501127000     -1.174992000      5.313197000
H       -2.308485000     -0.669006000      5.836165000
C       -1.602376000     -1.350377000      3.929262000
C        1.711992000     -3.153852000      3.212529000
H        2.607503000     -3.205562000      3.838914000
H        1.952726000     -2.629745000      2.280336000
H        1.444310000     -4.185662000      2.943646000
C       -2.791463000     -0.842902000      3.157605000
H       -2.468217000     -0.186502000      2.344690000
H       -3.474517000     -0.292275000      3.811148000
H       -3.359472000     -1.660300000      2.695757000
C        0.002044000     -1.105458000     -2.838450000
C        0.271372000     -1.145746000     -4.320585000
H        0.522604000     -0.151283000     -4.689023000
H       -0.587909000     -1.526194000     -4.882960000
H        1.121800000     -1.811164000     -4.512007000
C        0.139167000      1.249736000     -2.656146000
C       -0.963820000      1.747556000     -3.387010000
C       -0.937586000      3.088596000     -3.786677000
H       -1.791058000      3.485100000     -4.330620000
C        0.149929000      3.908868000     -3.502024000
H        0.151935000      4.946068000     -3.825376000
C        1.239145000      3.389238000     -2.802946000
H        2.098860000      4.017694000     -2.586633000
C        1.250721000      2.065274000     -2.360526000
C       -2.159801000      0.896398000     -3.732798000
H       -1.990182000      0.314119000     -4.647858000
H       -3.033684000      1.527332000     -3.908182000
H       -2.416744000      0.201830000     -2.929907000
C        2.431634000      1.504751000     -1.622441000
H        2.158277000      1.197041000     -0.609337000
H        3.226273000      2.251530000     -1.536038000
H        2.846697000      0.624324000     -2.121734000
C        2.960141000     -1.577244000     -0.384905000
C        3.148086000     -2.227219000     -1.624861000
H        2.353263000     -2.863692000     -2.003120000
C        4.323315000     -2.069213000     -2.352048000
H        4.464670000     -2.565930000     -3.307991000
C        5.360866000     -1.269701000     -1.858372000
C        5.207706000     -0.644130000     -0.616257000
H        5.997553000     -0.025587000     -0.204320000
C        4.024370000     -0.801149000      0.107679000
H        3.888609000     -0.292123000      1.056492000
C        7.536170000     -0.360881000     -2.191008000
H        7.218944000      0.683220000     -2.055815000
H        8.313847000     -0.403596000     -2.956884000
H        7.946363000     -0.729158000     -1.239690000
C       -2.332757000      0.776573000     -0.084563000
C       -2.779957000      1.995726000     -0.626021000
H       -2.126790000      2.858956000     -0.581901000
C       -4.017726000      2.114127000     -1.262587000
H       -4.310005000      3.079282000     -1.661191000
C       -4.843641000      0.996221000     -1.404833000
C       -4.405909000     -0.236142000     -0.906042000
H       -5.050546000     -1.101897000     -1.028570000
C       -3.178874000     -0.343709000     -0.261416000
H       -2.859533000     -1.300381000      0.134773000
C       -6.532802000      2.226914000     -2.543320000
H       -6.632490000      2.991440000     -1.759859000
H       -7.514793000      2.026656000     -2.977165000
H       -5.864145000      2.612188000     -3.327047000
C       -0.289946000      4.378370000      2.756523000
C       -0.358064000      3.862091000      1.326337000
H       -1.283239000      3.286147000      1.211624000
C        0.831964000      1.910707000      1.934417000
C        0.107253000      2.053607000      3.264825000
C       -0.270579000      4.956321000      0.286246000
H       -0.313635000      4.520953000     -0.714938000
H       -1.100542000      5.653393000      0.423000000
H        0.665366000      5.511254000      0.394701000
O        0.018567000      3.439451000      3.678414000
O        0.737568000      2.938513000      1.089877000
O       -0.492957000      5.522703000      3.077719000
O        1.489437000      0.925797000      1.650378000
C        0.811239000      1.302777000      4.378514000
H        0.237016000      1.390599000      5.302539000
H        0.901906000      0.249839000      4.115183000
H        1.811024000      1.717959000      4.535621000
H       -0.906394000      1.663175000      3.108761000
106
TS2ared   E = -2634.1146421  Imaginary frequency  = 228.36i
Fe      -0.357702000      0.386232000     -0.667973000
O       -1.277086000      0.379029000      1.005237000
O        1.104287000     -1.156345000     -0.254921000
O       -6.298725000     -0.733128000      3.069424000
O        2.604470000     -3.548669000      4.505652000
N       -1.855048000      1.452733000     -1.828216000
N       -0.041120000      2.785296000     -0.356111000
N       -1.420402000     -1.157191000     -1.990082000
C       -2.041932000      2.765988000     -1.631148000
C       -3.207229000      3.403303000     -2.076874000
H       -3.351450000      4.464408000     -1.917314000
C       -4.185141000      2.648086000     -2.718587000
H       -5.099661000      3.118149000     -3.066121000
C       -3.983229000      1.282200000     -2.902021000
H       -4.736883000      0.674518000     -3.387133000
C       -2.797118000      0.710314000     -2.432040000
C       -2.501904000     -0.745741000     -2.546515000
C       -3.482456000     -1.621932000     -3.278593000
H       -3.135005000     -2.654913000     -3.293665000
H       -3.623153000     -1.279185000     -4.309995000
H       -4.458664000     -1.587611000     -2.780775000
C       -0.970652000     -2.499407000     -2.131628000
C       -0.335733000     -2.862925000     -3.332390000
C        0.185151000     -4.157267000     -3.434242000
H        0.689730000     -4.449266000     -4.351574000
C        0.076339000     -5.058303000     -2.376851000
H        0.489275000     -6.058642000     -2.469636000
C       -0.561838000     -4.671411000     -1.199068000
H       -0.645390000     -5.368393000     -0.369722000
C       -1.091911000     -3.386790000     -1.049988000
C       -0.182573000     -1.864984000     -4.454465000
H       -1.138478000     -1.648974000     -4.949640000
H        0.500307000     -2.247658000     -5.218262000
H        0.217466000     -0.917634000     -4.077264000
C       -1.762281000     -2.954720000      0.224291000
H       -2.777242000     -2.578542000      0.053587000
H       -1.206200000     -2.141801000      0.697654000
H       -1.821584000     -3.783445000      0.934916000
C       -0.959021000      3.492893000     -0.904362000
C       -1.039503000      4.998539000     -0.853247000
H       -0.161392000      5.412928000     -0.358797000
H       -1.930626000      5.313582000     -0.296940000
H       -1.111907000      5.419545000     -1.862309000
C        1.036191000      3.420523000      0.330144000
C        0.966620000      3.540876000      1.728716000
C        2.031588000      4.167125000      2.385380000
H        1.989124000      4.272439000      3.466503000
C        3.126255000      4.658219000      1.677439000
H        3.944478000      5.141291000      2.203897000
C        3.175652000      4.513411000      0.291723000
H        4.034921000      4.879212000     -0.264342000
C        2.138801000      3.888511000     -0.407351000
C       -0.241587000      3.049548000      2.484389000
H       -1.112516000      3.696544000      2.306351000
H       -0.049740000      3.049886000      3.561786000
H       -0.532716000      2.042924000      2.167104000
C        2.194729000      3.717605000     -1.903705000
H        1.987198000      2.678467000     -2.178602000
H        3.181972000      3.995242000     -2.284564000
H        1.455618000      4.350881000     -2.414248000
C        1.438802000     -1.706266000      0.935570000
C        1.898208000     -3.035672000      0.977362000
H        1.930316000     -3.601334000      0.051205000
C        2.278674000     -3.618185000      2.180255000
H        2.633644000     -4.643324000      2.222404000
C        2.204270000     -2.887300000      3.373720000
C        1.733401000     -1.569065000      3.346593000
H        1.654420000     -0.986297000      4.257293000
C        1.350189000     -0.987729000      2.135668000
H        0.965836000      0.023664000      2.111524000
C        2.544430000     -2.844992000      5.730605000
H        3.185597000     -1.952633000      5.717613000
H        2.904739000     -3.535959000      6.495382000
H        1.517055000     -2.539582000      5.973217000
C       -2.482113000      0.118184000      1.505229000
C       -2.609127000     -0.707260000      2.638880000
H       -1.702241000     -1.117359000      3.073738000
C       -3.856303000     -1.014596000      3.185765000
H       -3.904062000     -1.661787000      4.054731000
C       -5.021817000     -0.492750000      2.613970000
C       -4.914954000      0.344754000      1.498170000
H       -5.825946000      0.757747000      1.073547000
C       -3.670491000      0.647843000      0.954687000
H       -3.605272000      1.317727000      0.104995000
C       -6.436079000     -1.555716000      4.208842000
H       -6.046383000     -2.568730000      4.030653000
H       -7.507208000     -1.614939000      4.416097000
H       -5.922337000     -1.130010000      5.082757000
C        5.027076000      0.253972000     -0.610293000
C        3.985109000      0.312668000      0.503329000
H        3.855812000     -0.691005000      0.925537000
C        2.255462000     -0.042687000     -1.120960000
C        3.301586000     -1.040598000     -1.636472000
C        4.335962000      1.288810000      1.602528000
H        3.533464000      1.303107000      2.343893000
H        5.269748000      0.981341000      2.080042000
H        4.460369000      2.293532000      1.197938000
O        4.585572000     -0.358778000     -1.734352000
O        2.742400000      0.737482000     -0.098319000
O        6.139520000      0.718143000     -0.547675000
O        1.413865000      0.510922000     -1.892545000
C        2.981939000     -1.605188000     -2.997568000
H        3.811105000     -2.230040000     -3.342010000
H        2.081357000     -2.215332000     -2.923253000
H        2.809570000     -0.799271000     -3.714272000
H        3.410534000     -1.848441000     -0.907035000
106
3ared  E = -2634.1250615
Fe       0.565743000      0.416994000      0.417230000
O        0.788104000     -0.959188000     -0.989234000
O       -1.985209000     -0.264356000      0.738801000
O        5.548735000     -3.573091000     -2.113798000
O       -5.240860000     -3.948329000     -1.810999000
N        2.672005000      0.380548000      0.750390000
N        1.576493000      2.329438000     -0.566691000
N        0.881863000     -0.919155000      2.112961000
C        3.507252000      1.141518000      0.029501000
C        4.865668000      0.834239000     -0.055898000
H        5.537819000      1.452250000     -0.639287000
C        5.334369000     -0.314146000      0.585564000
H        6.378475000     -0.597214000      0.503098000
C        4.452085000     -1.103003000      1.317888000
H        4.793341000     -2.009480000      1.802512000
C        3.109878000     -0.715592000      1.391011000
C        2.072141000     -1.411257000      2.194476000
C        2.470473000     -2.564362000      3.070299000
H        1.625667000     -2.899438000      3.673316000
H        3.294658000     -2.284448000      3.735868000
H        2.815303000     -3.397548000      2.446530000
C       -0.201750000     -1.312760000      2.950240000
C       -0.547854000     -0.415391000      3.977374000
C       -1.650575000     -0.720719000      4.778724000
H       -1.921070000     -0.039276000      5.581095000
C       -2.411696000     -1.865448000      4.544887000
H       -3.273944000     -2.083821000      5.168401000
C       -2.072692000     -2.717199000      3.496986000
H       -2.681197000     -3.592317000      3.286476000
C       -0.967438000     -2.457674000      2.679720000
C        0.221073000      0.867664000      4.160059000
H        1.293773000      0.693829000      4.306085000
H       -0.154124000      1.425359000      5.023125000
H        0.110459000      1.495326000      3.267648000
C       -0.653315000     -3.348192000      1.508153000
H        0.236103000     -3.966175000      1.691056000
H       -0.469505000     -2.754277000      0.609374000
H       -1.489647000     -4.021513000      1.302392000
C        2.851060000      2.266420000     -0.693429000
C        3.692449000      3.207601000     -1.511625000
H        3.076820000      4.013685000     -1.913235000
H        4.160308000      2.673839000     -2.347782000
H        4.496859000      3.638446000     -0.904837000
C        0.766416000      3.305051000     -1.204881000
C        0.378660000      3.121790000     -2.542270000
C       -0.497211000      4.056179000     -3.104372000
H       -0.800967000      3.931500000     -4.140591000
C       -1.005213000      5.112267000     -2.352112000
H       -1.714567000      5.804710000     -2.793453000
C       -0.623806000      5.256973000     -1.019434000
H       -1.034228000      6.065935000     -0.421668000
C        0.263457000      4.359471000     -0.422629000
C        0.833660000      1.913288000     -3.319669000
H        1.916379000      1.918613000     -3.503950000
H        0.337354000      1.873734000     -4.293742000
H        0.599672000      0.990328000     -2.776523000
C        0.652126000      4.478843000      1.026541000
H        0.332234000      3.578529000      1.561373000
H        0.174789000      5.349137000      1.486498000
H        1.737403000      4.579086000      1.157101000
C       -2.792972000     -1.148681000      0.055298000
C       -3.956033000     -1.627279000      0.667812000
H       -4.210338000     -1.273733000      1.661808000
C       -4.752459000     -2.564018000      0.018271000
H       -5.658161000     -2.949142000      0.475654000
C       -4.390915000     -3.033358000     -1.251895000
C       -3.215421000     -2.568722000     -1.855350000
H       -2.904201000     -2.936075000     -2.826227000
C       -2.414912000     -1.632152000     -1.197425000
H       -1.478299000     -1.295063000     -1.625996000
C       -4.915622000     -4.450865000     -3.093588000
H       -4.871686000     -3.648877000     -3.842873000
H       -5.714274000     -5.147035000     -3.356644000
H       -3.955828000     -4.985200000     -3.087664000
C        1.897911000     -1.631016000     -1.278663000
C        2.174046000     -2.896428000     -0.719254000
H        1.431219000     -3.350285000     -0.077409000
C        3.367088000     -3.578877000     -0.979073000
H        3.525923000     -4.551077000     -0.524527000
C        4.331449000     -3.008075000     -1.811399000
C        4.064416000     -1.768349000     -2.409789000
H        4.813058000     -1.346377000     -3.074551000
C        2.878701000     -1.097695000     -2.152800000
H        2.682738000     -0.138198000     -2.618699000
C        5.830017000     -4.838752000     -1.555681000
H        5.837774000     -4.806236000     -0.455863000
H        6.823516000     -5.117697000     -1.913051000
H        5.102995000     -5.597123000     -1.878417000
C       -3.756042000      3.006710000     -0.939379000
C       -3.381374000      1.660011000     -1.555738000
H       -4.141838000      0.916953000     -1.270443000
C       -2.013291000      1.179304000      0.387602000
C       -3.253739000      1.805073000      1.058449000
C       -3.269566000      1.706097000     -3.064759000
H       -2.990424000      0.715698000     -3.435413000
H       -4.226971000      2.001590000     -3.501514000
H       -2.511525000      2.432876000     -3.359796000
O       -3.587515000      3.054899000      0.403753000
O       -2.107969000      1.282632000     -1.024707000
O       -4.149144000      3.970982000     -1.551273000
O       -0.856394000      1.660386000      0.812882000
C       -3.037669000      2.100190000      2.525909000
H       -3.942289000      2.536825000      2.959759000
H       -2.796820000      1.172028000      3.050719000
H       -2.204588000      2.795960000      2.643680000
H       -4.101818000      1.122259000      0.932603000
106
4ared  E = -2634.123869
Fe      -0.518461000     -0.085036000     -0.669145000
O       -1.276897000     -1.005949000      0.859200000
O        3.056928000      1.003405000     -0.868310000
O       -6.288703000     -1.976055000      3.027957000
O        7.911234000     -0.179963000      1.542292000
N       -2.256501000     -0.573055000     -1.900522000
N       -2.116442000      1.842504000     -0.892036000
N        0.052256000     -1.833669000     -1.886154000
C       -3.410738000      0.093408000     -1.769977000
C       -4.607659000     -0.433267000     -2.269583000
H       -5.542229000      0.096430000     -2.133394000
C       -4.577623000     -1.654176000     -2.937816000
H       -5.491626000     -2.081199000     -3.338022000
C       -3.365610000     -2.328487000     -3.081699000
H       -3.322222000     -3.283130000     -3.591911000
C       -2.214867000     -1.757695000     -2.528597000
C       -0.882820000     -2.418341000     -2.548395000
C       -0.719635000     -3.702885000     -3.313617000
H        0.323949000     -4.018102000     -3.316723000
H       -1.059247000     -3.580030000     -4.347965000
H       -1.322815000     -4.498302000     -2.859827000
C        1.358131000     -2.394657000     -1.781932000
C        2.383210000     -1.860329000     -2.579482000
C        3.660755000     -2.411995000     -2.450013000
H        4.467893000     -2.012296000     -3.057118000
C        3.912669000     -3.437496000     -1.539931000
H        4.916216000     -3.841443000     -1.443058000
C        2.884464000     -3.919711000     -0.731676000
H        3.081634000     -4.705074000     -0.006397000
C        1.585427000     -3.409341000     -0.836987000
C        2.097845000     -0.725950000     -3.528516000
H        1.342255000     -1.001877000     -4.275784000
H        3.007166000     -0.430078000     -4.058967000
H        1.724571000      0.142404000     -2.975205000
C        0.460913000     -3.924309000      0.027257000
H       -0.203969000     -4.595860000     -0.533792000
H       -0.152748000     -3.104812000      0.415309000
H        0.855947000     -4.494473000      0.873029000
C       -3.309363000      1.427696000     -1.112536000
C       -4.576378000      2.181373000     -0.809314000
H       -4.346118000      3.162467000     -0.393387000
H       -5.178015000      1.620168000     -0.084192000
H       -5.181908000      2.316779000     -1.712798000
C       -1.844573000      3.145723000     -0.403547000
C       -1.978459000      3.462929000      0.957384000
C       -1.650974000      4.762103000      1.362069000
H       -1.734668000      5.015035000      2.415604000
C       -1.216252000      5.715593000      0.445770000
H       -0.972148000      6.720311000      0.778926000
C       -1.064793000      5.368311000     -0.897320000
H       -0.693476000      6.098278000     -1.612047000
C       -1.349997000      4.075196000     -1.339436000
C       -2.432428000      2.424200000      1.945853000
H       -3.527561000      2.354055000      1.997046000
H       -2.058763000      2.647361000      2.947628000
H       -2.062325000      1.435282000      1.675991000
C       -1.095699000      3.647390000     -2.761285000
H       -0.391743000      2.806480000     -2.767719000
H       -0.669132000      4.468843000     -3.344764000
H       -2.010749000      3.312932000     -3.266327000
C        4.229275000      0.670759000     -0.217634000
C        5.249028000      1.627008000     -0.141904000
H        5.073786000      2.615157000     -0.555600000
C        6.467320000      1.311603000      0.447777000
H        7.267006000      2.042308000      0.513143000
C        6.683652000      0.031748000      0.976409000
C        5.669294000     -0.928566000      0.894208000
H        5.813912000     -1.930960000      1.280013000
C        4.450650000     -0.609151000      0.290588000
H        3.671484000     -1.352450000      0.206190000
C        8.170665000     -1.459066000      2.088840000
H        7.470043000     -1.702452000      2.899250000
H        9.185121000     -1.416724000      2.489687000
H        8.115930000     -2.245113000      1.323161000
C       -2.473772000     -1.258995000      1.390072000
C       -2.772969000     -0.821560000      2.696296000
H       -2.000947000     -0.297319000      3.249929000
C       -4.025037000     -1.040628000      3.271973000
H       -4.209296000     -0.675535000      4.276388000
C       -5.018859000     -1.722253000      2.560450000
C       -4.726502000     -2.204566000      1.280653000
H       -5.492801000     -2.761791000      0.748771000
C       -3.476425000     -1.985856000      0.710369000
H       -3.257859000     -2.398808000     -0.267312000
C       -6.598062000     -1.532844000      4.332471000
H       -5.946414000     -1.997259000      5.086059000
H       -7.632265000     -1.830756000      4.519259000
H       -6.515181000     -0.440131000      4.422746000
C        0.848905000      1.005119000      2.594938000
C        1.734569000     -0.109766000      2.043580000
H        2.777084000      0.122762000      2.306526000
C        1.837948000      1.113126000     -0.108128000
C        1.989230000      2.258884000      0.917415000
C        1.367664000     -1.477319000      2.582164000
H        2.041551000     -2.226994000      2.156814000
H        1.462604000     -1.482250000      3.671125000
H        0.338758000     -1.708853000      2.305987000
O        0.930778000      2.164871000      1.906132000
O        1.613462000     -0.134492000      0.612551000
O        0.122691000      0.909005000      3.557594000
O        0.833100000      1.271541000     -0.961661000
C        1.898765000      3.626003000      0.279882000
H        1.985424000      4.404806000      1.042646000
H        2.708687000      3.741594000     -0.445976000
H        0.947254000      3.732726000     -0.237307000
H        2.944913000      2.148559000      1.441565000
106
TS5ared  E = -2634.1089122  Imaginary frequency = 67.46i
Fe       0.569378000      0.007873000      0.301687000
O        1.791662000     -0.438999000     -1.118045000
O       -3.026453000      0.579883000      1.217371000
O        6.610305000     -2.948579000     -2.221706000
O       -7.798486000     -0.264236000     -1.460538000
N        1.877545000     -0.480207000      1.981285000
N        1.913619000      1.918033000      0.836889000
N       -0.184417000     -1.980474000      1.304053000
C        2.933985000      0.309113000      2.234930000
C        3.946259000     -0.089994000      3.115459000
H        4.798265000      0.551643000      3.301482000
C        3.835222000     -1.319203000      3.758668000
H        4.601251000     -1.646279000      4.454676000
C        2.727313000     -2.121918000      3.501225000
H        2.615469000     -3.079777000      3.993834000
C        1.767187000     -1.673944000      2.587210000
C        0.594791000     -2.492332000      2.188636000
C        0.430189000     -3.857837000      2.804231000
H       -0.445310000     -4.361589000      2.395088000
H        0.316562000     -3.782894000      3.891897000
H        1.314967000     -4.473825000      2.605799000
C       -1.331644000     -2.691385000      0.850205000
C       -2.502368000     -2.676774000      1.627241000
C       -3.624428000     -3.350424000      1.132694000
H       -4.541736000     -3.337623000      1.715025000
C       -3.581427000     -4.018884000     -0.088634000
H       -4.463342000     -4.535522000     -0.457496000
C       -2.403164000     -4.025237000     -0.834953000
H       -2.359859000     -4.557788000     -1.781798000
C       -1.256546000     -3.365413000     -0.381369000
C       -2.540578000     -1.967042000      2.957761000
H       -2.000710000     -2.530460000      3.732181000
H       -3.573921000     -1.850785000      3.298032000
H       -2.092041000     -0.972953000      2.886628000
C        0.039648000     -3.414688000     -1.146906000
H        0.800505000     -3.993876000     -0.606523000
H        0.457209000     -2.416387000     -1.302871000
H       -0.103396000     -3.888109000     -2.122686000
C        2.913011000      1.653822000      1.597208000
C        4.022460000      2.617458000      1.931708000
H        3.891074000      3.553161000      1.388588000
H        4.992567000      2.185060000      1.661052000
H        4.043274000      2.835121000      3.006065000
C        1.707758000      3.249640000      0.361593000
C        2.108312000      3.595197000     -0.937970000
C        1.832524000      4.891170000     -1.385446000
H        2.126394000      5.165893000     -2.394527000
C        1.189505000      5.815175000     -0.567346000
H        0.979885000      6.816298000     -0.934132000
C        0.821992000      5.454446000      0.727996000
H        0.331750000      6.176046000      1.377076000
C        1.076089000      4.170843000      1.219321000
C        2.845379000      2.606040000     -1.798199000
H        2.332515000      1.642824000     -1.816716000
H        3.858853000      2.420862000     -1.415279000
H        2.931708000      2.975277000     -2.823112000
C        0.689525000      3.791427000      2.628057000
H        0.089770000      2.876917000      2.633604000
H        0.111692000      4.595535000      3.094712000
H        1.569766000      3.616855000      3.262128000
C       -4.186375000      0.381954000      0.469154000
C       -5.345199000      1.054049000      0.860422000
H       -5.302792000      1.751418000      1.690965000
C       -6.538652000      0.814359000      0.191023000
H       -7.454598000      1.323295000      0.472559000
C       -6.578357000     -0.103208000     -0.868783000
C       -5.412765000     -0.783803000     -1.243457000
H       -5.423205000     -1.510326000     -2.047101000
C       -4.213875000     -0.545805000     -0.566140000
H       -3.301544000     -1.069896000     -0.822740000
C       -7.899416000     -1.177771000     -2.538378000
H       -7.251371000     -0.886814000     -3.375772000
H       -8.941912000     -1.147519000     -2.860746000
H       -7.645296000     -2.199720000     -2.226562000
C        2.955141000     -1.029008000     -1.369836000
C        3.649757000     -0.733123000     -2.560386000
H        3.211174000     -0.013993000     -3.244856000
C        4.862471000     -1.346399000     -2.877104000
H        5.354763000     -1.085690000     -3.807642000
C        5.422764000     -2.286038000     -2.005830000
C        4.745958000     -2.602413000     -0.822342000
H        5.183234000     -3.345106000     -0.160559000
C        3.537354000     -1.989252000     -0.510095000
H        3.013651000     -2.265728000      0.397491000
C        7.288611000     -2.682601000     -3.431266000
H        6.675825000     -2.939030000     -4.307346000
H        8.183953000     -3.308375000     -3.424120000
H        7.587330000     -1.627196000     -3.509078000
C       -0.780429000      1.881248000     -2.127215000
C       -1.340899000      0.457607000     -2.058979000
H       -2.421558000      0.533205000     -2.291573000
C       -1.944634000      1.264644000      0.739139000
C       -2.254104000      2.371153000     -0.271738000
C       -0.707913000     -0.437003000     -3.121307000
H       -1.162699000     -1.430767000     -3.062323000
H       -0.875962000     -0.024660000     -4.121273000
H        0.364966000     -0.522374000     -2.943086000
O       -1.126106000      2.700654000     -1.084921000
O       -1.194015000     -0.029660000     -0.753811000
O       -0.034945000      2.308622000     -2.975515000
O       -0.941873000      1.256560000      1.461622000
C       -2.637618000      3.651223000      0.465744000
H       -2.866249000      4.433370000     -0.263221000
H       -3.516293000      3.482872000      1.095441000
H       -1.803405000      3.983739000      1.086685000
H       -3.082207000      2.052534000     -0.908183000
106
6ared  E =-2634.1179631
Fe      -0.499953000     -0.006678000      0.006441000
O       -1.784108000     -0.257790000      1.550517000
O        2.983999000      0.340530000     -1.511168000
O       -6.827037000     -2.522846000      1.178026000
O        7.845647000     -0.429052000      1.022029000
N       -2.069979000     -0.765589000     -1.308568000
N       -1.902128000      1.770657000     -0.653315000
N        0.099225000     -2.115374000     -0.733724000
C       -3.202374000     -0.047039000     -1.393431000
C       -4.404343000     -0.626510000     -1.810346000
H       -5.314119000     -0.041038000     -1.841950000
C       -4.416860000     -1.973149000     -2.158858000
H       -5.338420000     -2.448370000     -2.478043000
C       -3.236877000     -2.708284000     -2.072642000
H       -3.225331000     -3.761769000     -2.323573000
C       -2.082787000     -2.072804000     -1.607355000
C       -0.812623000     -2.787597000     -1.345014000
C       -0.696509000     -4.232261000     -1.754021000
H        0.290909000     -4.626581000     -1.515223000
H       -0.875531000     -4.347310000     -2.828917000
H       -1.448857000     -4.832752000     -1.229189000
C        1.363175000     -2.704699000     -0.449772000
C        2.329043000     -2.777314000     -1.468643000
C        3.573074000     -3.333053000     -1.153945000
H        4.336485000     -3.379992000     -1.925777000
C        3.846665000     -3.803834000      0.128026000
H        4.822803000     -4.221832000      0.356183000
C        2.871683000     -3.718912000      1.120778000
H        3.079525000     -4.085082000      2.123106000
C        1.614739000     -3.167716000      0.852780000
C        2.023724000     -2.278772000     -2.859164000
H        1.379778000     -2.980483000     -3.407183000
H        2.946717000     -2.162645000     -3.434242000
H        1.517823000     -1.310743000     -2.828531000
C        0.536463000     -3.118089000      1.902770000
H       -0.233102000     -3.879605000      1.713638000
H        0.033054000     -2.148266000      1.922407000
H        0.951670000     -3.314809000      2.895876000
C       -3.059392000      1.394841000     -1.065451000
C       -4.237324000      2.306018000     -1.279679000
H       -3.979471000      3.331902000     -1.014903000
H       -5.075291000      1.976488000     -0.655535000
H       -4.567891000      2.281697000     -2.324554000
C       -1.571360000      3.151306000     -0.511419000
C       -1.642658000      3.780624000      0.739942000
C       -1.187055000      5.100045000      0.838376000
H       -1.210409000      5.584504000      1.810048000
C       -0.693303000      5.777935000     -0.270277000
H       -0.334333000      6.798513000     -0.171199000
C       -0.663198000      5.142894000     -1.511715000
H       -0.294722000      5.672439000     -2.387117000
C       -1.100087000      3.824533000     -1.656849000
C       -2.221489000      3.078064000      1.939590000
H       -3.319311000      3.146872000      1.931326000
H       -1.862887000      3.537803000      2.862453000
H       -1.961850000      2.016603000      1.961631000
C       -1.077039000      3.144300000     -3.002994000
H       -0.527572000      2.200740000     -2.953267000
H       -0.601121000      3.788393000     -3.749089000
H       -2.090036000      2.920382000     -3.364124000
C        4.185818000      0.180871000     -0.813543000
C        5.364942000      0.632478000     -1.403701000
H        5.326061000      1.144234000     -2.360000000
C        6.576893000      0.411049000     -0.759558000
H        7.512957000      0.750242000     -1.190277000
C        6.608498000     -0.263629000      0.469850000
C        5.415855000     -0.722199000      1.043037000
H        5.415640000     -1.264599000      1.980433000
C        4.200543000     -0.505952000      0.393030000
H        3.261895000     -0.864220000      0.798853000
C        7.929779000     -1.113218000      2.260125000
H        7.370348000     -0.591403000      3.047778000
H        8.989102000     -1.133148000      2.521489000
H        7.556004000     -2.142588000      2.177554000
C       -2.996038000     -0.781297000      1.518679000
C       -4.156375000      0.021629000      1.614921000
H       -4.033874000      1.085307000      1.775567000
C       -5.443037000     -0.517781000      1.519445000
H       -6.298323000      0.144443000      1.603902000
C       -5.613119000     -1.888548000      1.316447000
C       -4.479911000     -2.713440000      1.256507000
H       -4.629015000     -3.781538000      1.123333000
C       -3.206506000     -2.176980000      1.356052000
H       -2.334918000     -2.821550000      1.306146000
C       -7.986444000     -1.723635000      1.271062000
H       -8.061775000     -1.226667000      2.248430000
H       -8.835679000     -2.398543000      1.144142000
H       -8.015426000     -0.954760000      0.484366000
C        1.188428000      2.314374000      1.877228000
C        1.551969000      0.834367000      2.062852000
H        2.652270000      0.814909000      2.209113000
C        1.993588000      1.157262000     -1.068951000
C        2.434860000      2.335113000     -0.203459000
C        0.909916000      0.283413000      3.337447000
H        1.290275000     -0.726737000      3.516536000
H        1.147601000      0.914301000      4.198560000
H       -0.174705000      0.230091000      3.214421000
O        1.399577000      2.846823000      0.629469000
O        1.239531000      0.104992000      0.918861000
O        0.692138000      3.020660000      2.721252000
O        0.900291000      1.055628000     -1.604014000
C        2.841297000      3.483590000     -1.129431000
H        3.183217000      4.328383000     -0.526084000
H        3.647665000      3.173137000     -1.800963000
H        1.975953000      3.800020000     -1.717255000
H        3.285916000      2.034155000      0.408545000
106
7ared  E = -2634.1370707
Fe       0.035993000     -1.084697000      0.344594000
O        0.910217000      0.425775000     -0.691324000
O       -3.871986000      1.903412000     -2.208916000
O        6.191558000      2.015442000     -1.208572000
O        0.298235000      5.418813000     -1.228471000
N        2.023501000     -1.556537000      1.009688000
N        0.357183000      0.030577000      2.346971000
N        0.835538000     -2.579037000     -1.123943000
C        2.539730000     -0.797906000      1.986232000
C        3.923234000     -0.674456000      2.141624000
H        4.340315000     -0.062622000      2.932554000
C        4.758488000     -1.310679000      1.224276000
H        5.835534000     -1.206662000      1.303344000
C        4.202082000     -2.050071000      0.181723000
H        4.836558000     -2.512030000     -0.564925000
C        2.810224000     -2.143865000      0.096552000
C        2.082727000     -2.856172000     -0.997904000
C        2.842424000     -3.819456000     -1.867683000
H        2.169712000     -4.308754000     -2.573515000
H        3.346008000     -4.581715000     -1.262437000
H        3.614999000     -3.284596000     -2.433436000
C       -0.049476000     -3.258590000     -2.000745000
C       -0.562410000     -4.507795000     -1.599523000
C       -1.527507000     -5.109391000     -2.411875000
H       -1.939805000     -6.069013000     -2.111147000
C       -1.982935000     -4.486331000     -3.572862000
H       -2.742031000     -4.964024000     -4.185392000
C       -1.478417000     -3.238471000     -3.932793000
H       -1.845601000     -2.738745000     -4.825248000
C       -0.511047000     -2.598235000     -3.152264000
C       -0.149424000     -5.121104000     -0.285591000
H        0.923126000     -5.350517000     -0.246730000
H       -0.692422000     -6.054994000     -0.111876000
H       -0.377448000     -4.421946000      0.528818000
C        0.030321000     -1.243802000     -3.529932000
H        1.015324000     -1.329246000     -4.010910000
H        0.161562000     -0.603210000     -2.651478000
H       -0.636263000     -0.744744000     -4.239957000
C        1.536665000     -0.084421000      2.836872000
C        1.975395000      0.462431000      4.168598000
H        1.130416000      0.905902000      4.697443000
H        2.740223000      1.235361000      4.024925000
H        2.417207000     -0.324852000      4.789870000
C       -0.759917000      0.552398000      3.043467000
C       -1.292009000      1.788675000      2.630673000
C       -2.472313000      2.233606000      3.233235000
H       -2.884132000      3.192591000      2.928809000
C       -3.122839000      1.464730000      4.196899000
H       -4.044666000      1.820152000      4.648582000
C       -2.591468000      0.232043000      4.571483000
H       -3.105993000     -0.380980000      5.306768000
C       -1.406817000     -0.250492000      4.005689000
C       -0.602978000      2.597638000      1.566084000
H        0.307007000      3.076696000      1.953365000
H       -1.254808000      3.391652000      1.191605000
H       -0.302205000      1.969193000      0.722933000
C       -0.878126000     -1.620156000      4.350358000
H       -0.775392000     -2.214442000      3.433258000
H       -1.561814000     -2.132737000      5.033516000
H        0.103255000     -1.577221000      4.839466000
C       -2.805816000      2.757030000     -1.894200000
C       -3.063543000      4.084569000     -1.553141000
H       -4.089517000      4.430826000     -1.475412000
C       -1.998303000      4.952796000     -1.334789000
H       -2.166219000      5.991476000     -1.069861000
C       -0.677428000      4.496404000     -1.465872000
C       -0.433080000      3.162156000     -1.810742000
H        0.571968000      2.770463000     -1.883829000
C       -1.502397000      2.293637000     -2.023505000
H       -1.315482000      1.254109000     -2.256532000
C        1.648309000      4.998228000     -1.374905000
H        1.898588000      4.183028000     -0.686586000
H        2.258962000      5.873866000     -1.147051000
H        1.854985000      4.666680000     -2.400736000
C        2.154672000      0.837616000     -0.802283000
C        2.736610000      1.733807000      0.126984000
H        2.119099000      2.098450000      0.940071000
C        4.065817000      2.152341000      0.021518000
H        4.461436000      2.838324000      0.763267000
C        4.869078000      1.682262000     -1.020858000
C        4.312419000      0.815385000     -1.971053000
H        4.942564000      0.475073000     -2.788237000
C        2.992537000      0.401542000     -1.866149000
H        2.570135000     -0.267523000     -2.608130000
C        6.770681000      2.909851000     -0.283777000
H        6.257167000      3.881955000     -0.279377000
H        7.805838000      3.052166000     -0.601310000
H        6.759375000      2.503481000      0.738691000
C       -2.784198000     -0.658718000      0.543768000
C       -2.561849000     -2.018025000      1.195347000
H       -2.975794000     -1.950612000      2.217387000
C       -4.339979000      0.974203000     -1.331504000
C       -4.111156000      1.224974000      0.164121000
C       -3.379230000     -3.060403000      0.404879000
H       -3.235004000     -4.039551000      0.871623000
H       -4.447439000     -2.817564000      0.396341000
H       -3.014455000     -3.114379000     -0.625487000
O       -3.939407000     -0.053889000      0.814174000
O       -1.211531000     -2.304465000      1.202633000
O       -1.944241000     -0.147878000     -0.194601000
O       -4.999090000      0.049862000     -1.732088000
C       -5.337107000      1.874052000      0.787174000
H       -5.183124000      1.978056000      1.864488000
H       -5.495402000      2.866469000      0.353194000
H       -6.223518000      1.260579000      0.604560000
H       -3.215873000      1.820148000      0.334368000
124
TS8ared  E = -3168.5195004    Imaginary frequency = 230.40i
Fe       0.562995000     -0.606806000     -0.138461000
O       -1.503703000     -0.405309000      0.191961000
O       -1.919811000      3.339339000      3.423651000
O       -5.998292000     -3.476379000     -0.801397000
O       -5.692133000      3.081164000     -0.627196000
N       -0.224341000     -2.253316000     -1.291605000
N        0.203472000      0.202707000     -2.302901000
N        0.368135000     -2.476255000      1.313896000
C       -0.592089000     -2.020306000     -2.558670000
C       -1.328231000     -2.965480000     -3.282019000
H       -1.595461000     -2.786434000     -4.315683000
C       -1.750004000     -4.125793000     -2.638420000
H       -2.337364000     -4.866685000     -3.170997000
C       -1.448383000     -4.303660000     -1.293271000
H       -1.818291000     -5.169021000     -0.759198000
C       -0.676608000     -3.335052000     -0.639672000
C       -0.324216000     -3.435306000      0.804881000
C       -0.850669000     -4.620307000      1.572293000
H       -0.604359000     -4.532616000      2.630779000
H       -0.438618000     -5.561276000      1.191730000
H       -1.939662000     -4.661829000      1.466087000
C        0.921260000     -2.540831000      2.619411000
C        1.917491000     -3.502884000      2.912539000
C        2.571442000     -3.428528000      4.147786000
H        3.353168000     -4.151383000      4.367190000
C        2.242325000     -2.453537000      5.083826000
H        2.766042000     -2.408627000      6.034327000
C        1.232607000     -1.538875000      4.794033000
H        0.953915000     -0.783756000      5.524483000
C        0.558516000     -1.562137000      3.570153000
C        2.307322000     -4.600577000      1.949771000
H        1.710334000     -5.506348000      2.115460000
H        3.355650000     -4.877597000      2.093462000
H        2.179930000     -4.305595000      0.905826000
C       -0.577479000     -0.601439000      3.331713000
H       -1.501153000     -0.994975000      3.780293000
H       -0.781107000     -0.444931000      2.271977000
H       -0.377013000      0.363376000      3.806843000
C       -0.260732000     -0.676440000     -3.115752000
C       -0.585670000     -0.413543000     -4.563841000
H       -0.357958000      0.618965000     -4.827858000
H       -1.651647000     -0.591550000     -4.746266000
H       -0.019994000     -1.081822000     -5.222366000
C        0.601917000      1.500457000     -2.722900000
C       -0.141327000      2.602738000     -2.250564000
C        0.326413000      3.887541000     -2.535042000
H       -0.241873000      4.742225000     -2.175989000
C        1.486542000      4.081218000     -3.284132000
H        1.841209000      5.086683000     -3.493037000
C        2.177240000      2.979460000     -3.780736000
H        3.070512000      3.125567000     -4.381781000
C        1.754339000      1.671014000     -3.517716000
C       -1.455800000      2.395363000     -1.547503000
H       -2.243010000      2.151335000     -2.276338000
H       -1.775784000      3.305590000     -1.031646000
H       -1.422933000      1.573911000     -0.829586000
C        2.516224000      0.500125000     -4.087510000
H        2.539055000     -0.340072000     -3.390685000
H        3.548452000      0.787452000     -4.304626000
H        2.072909000      0.161212000     -5.033613000
C       -2.825486000      3.270106000      2.353024000
C       -3.615469000      4.380096000      2.056058000
H       -3.487373000      5.298716000      2.619931000
C       -4.569422000      4.286767000      1.047630000
H       -5.199253000      5.132205000      0.791570000
C       -4.736346000      3.082867000      0.345869000
C       -3.941324000      1.976285000      0.661268000
H       -4.039418000      1.038899000      0.131229000
C       -2.981699000      2.072026000      1.667862000
H       -2.344525000      1.222158000      1.876687000
C       -5.859127000      1.883657000     -1.372010000
H       -4.938278000      1.609519000     -1.902283000
H       -6.651975000      2.089075000     -2.093493000
H       -6.153261000      1.043581000     -0.730334000
C       -2.580832000     -1.107020000     -0.061239000
C       -3.272171000     -1.003958000     -1.294221000
H       -2.898780000     -0.298861000     -2.030050000
C       -4.407995000     -1.766493000     -1.573084000
H       -4.895166000     -1.653638000     -2.535948000
C       -4.900811000     -2.667047000     -0.622372000
C       -4.260619000     -2.763393000      0.620394000
H       -4.674862000     -3.441458000      1.361573000
C       -3.130541000     -2.005586000      0.895441000
H       -2.649796000     -2.075787000      1.865190000
C       -6.681872000     -3.379427000     -2.032128000
H       -7.080494000     -2.368298000     -2.198548000
H       -7.511322000     -4.087605000     -1.978708000
H       -6.033736000     -3.645092000     -2.880363000
C        1.213321000      2.035017000      1.257276000
C        2.552780000      1.332072000      1.277946000
H        3.229236000      1.934759000      0.653595000
C       -0.580482000      3.297630000      3.209090000
C       -0.063585000      3.887033000      1.887777000
C        3.086140000      1.271357000      2.718504000
H        4.075585000      0.803568000      2.718993000
H        3.159321000      2.269205000      3.159684000
H        2.421330000      0.658449000      3.332336000
O        1.236980000      3.314779000      1.646119000
O        2.378356000      0.062160000      0.729795000
O        0.184576000      1.462890000      0.939096000
O        0.159633000      2.903628000      4.075321000
C        0.115212000      5.393940000      2.006510000
H        0.541577000      5.786520000      1.078965000
H       -0.854799000      5.870053000      2.176468000
H        0.782828000      5.636603000      2.838064000
H       -0.725815000      3.630668000      1.062882000
C        6.062601000      0.085430000     -1.442448000
C        5.069145000      1.216154000     -1.164177000
H        5.223514000      1.550655000     -0.126758000
C        3.415790000     -0.489190000     -0.694214000
C        4.621289000     -1.041638000      0.080686000
C        5.246042000      2.390239000     -2.104946000
H        4.469153000      3.135245000     -1.916409000
H        6.231720000      2.837527000     -1.955416000
H        5.175737000      2.058940000     -3.143144000
O        5.753519000     -1.081411000     -0.837194000
O        3.727709000      0.716837000     -1.316684000
O        7.041039000      0.192999000     -2.141312000
O        2.584285000     -1.230228000     -1.257099000
C        4.397935000     -2.431555000      0.610904000
H        5.316672000     -2.817212000      1.062446000
H        3.616299000     -2.383558000      1.369243000
H        4.075838000     -3.095042000     -0.194108000
H        4.879669000     -0.361885000      0.897348000
124
9ared  E = -3168.5392962
Fe       0.482213000     -0.670160000     -0.222303000
O       -1.476565000     -0.352133000      0.239073000
O       -1.957554000      3.209564000      3.596540000
O       -6.049443000     -3.324427000     -0.716049000
O       -5.930245000      3.011945000     -0.252731000
N       -0.320221000     -2.260206000     -1.457130000
N        0.171211000      0.215016000     -2.386064000
N        0.341220000     -2.580938000      1.118703000
C       -0.710399000     -1.963650000     -2.703485000
C       -1.554002000     -2.820631000     -3.418034000
H       -1.843544000     -2.592924000     -4.436346000
C       -2.057323000     -3.951495000     -2.778086000
H       -2.736030000     -4.618889000     -3.299295000
C       -1.714512000     -4.197656000     -1.453332000
H       -2.140310000     -5.040097000     -0.924219000
C       -0.831227000     -3.320261000     -0.812470000
C       -0.393423000     -3.502956000      0.602474000
C       -0.865915000     -4.735210000      1.327635000
H       -0.494583000     -4.744786000      2.352759000
H       -0.536692000     -5.649686000      0.821644000
H       -1.961508000     -4.740227000      1.348942000
C        1.000222000     -2.743789000      2.364795000
C        2.062906000     -3.672397000      2.450214000
C        2.792858000     -3.737764000      3.640307000
H        3.620917000     -4.438871000      3.707949000
C        2.475797000     -2.924750000      4.725774000
H        3.053750000     -2.988412000      5.643134000
C        1.417652000     -2.025656000      4.624817000
H        1.162783000     -1.388288000      5.467763000
C        0.671001000     -1.906836000      3.448142000
C        2.428729000     -4.573085000      1.294303000
H        1.781677000     -5.458597000      1.247390000
H        3.455602000     -4.932723000      1.401719000
H        2.350917000     -4.053613000      0.335366000
C       -0.479981000     -0.935167000      3.383691000
H       -1.393450000     -1.391318000      3.790778000
H       -0.703474000     -0.625773000      2.361674000
H       -0.272894000     -0.044169000      3.984671000
C       -0.271382000     -0.638091000     -3.237631000
C       -0.458192000     -0.375546000     -4.710087000
H       -0.098561000      0.617762000     -4.975008000
H       -1.519999000     -0.441205000     -4.974386000
H        0.076506000     -1.121200000     -5.308395000
C        0.625404000      1.501897000     -2.776929000
C       -0.138985000      2.615811000     -2.381299000
C        0.309548000      3.887214000     -2.749634000
H       -0.278917000      4.754255000     -2.459266000
C        1.480243000      4.049775000     -3.487936000
H        1.811877000      5.043783000     -3.774119000
C        2.234606000      2.932827000     -3.842359000
H        3.160432000      3.055186000     -4.398721000
C        1.839876000      1.641921000     -3.476900000
C       -1.428228000      2.432768000     -1.624437000
H       -2.238623000      2.105017000     -2.291192000
H       -1.752509000      3.372857000     -1.168179000
H       -1.341896000      1.669453000     -0.846983000
C        2.711505000      0.449804000     -3.784615000
H        2.758424000     -0.221695000     -2.921599000
H        3.728217000      0.774303000     -4.023059000
H        2.342032000     -0.124616000     -4.645336000
C       -2.886006000      3.165107000      2.549402000
C       -3.824554000      4.192680000      2.462363000
H       -3.768578000      5.027494000      3.153225000
C       -4.832722000      4.117368000      1.507562000
H       -5.583032000      4.895659000      1.422572000
C       -4.901694000      3.014819000      0.643070000
C       -3.948701000      1.997241000      0.737499000
H       -3.976511000      1.135263000      0.086640000
C       -2.941501000      2.067680000      1.699804000
H       -2.208676000      1.269467000      1.749991000
C       -6.038003000      1.887811000     -1.113013000
H       -5.157943000      1.793219000     -1.761553000
H       -6.925160000      2.062396000     -1.723755000
H       -6.155582000      0.954560000     -0.548957000
C       -2.573563000     -1.037828000     -0.006013000
C       -3.288632000     -0.892834000     -1.217669000
H       -2.915280000     -0.183004000     -1.948841000
C       -4.446656000     -1.625426000     -1.485384000
H       -4.954712000     -1.478551000     -2.432575000
C       -4.932190000     -2.541321000     -0.545203000
C       -4.258207000     -2.685981000      0.674344000
H       -4.661125000     -3.380027000      1.407040000
C       -3.108667000     -1.953605000      0.939401000
H       -2.601621000     -2.063395000      1.891031000
C       -6.783428000     -3.154095000     -1.909457000
H       -7.161465000     -2.126562000     -2.010934000
H       -7.628100000     -3.843573000     -1.851040000
H       -6.180590000     -3.395611000     -2.797456000
C        1.483357000      1.844385000      1.604110000
C        2.847583000      1.305389000      2.002003000
H        3.594223000      2.035866000      1.672927000
C       -0.627634000      3.048757000      3.380988000
C       -0.064120000      3.562131000      2.043607000
C        2.934688000      1.161070000      3.524231000
H        3.939840000      0.816224000      3.783107000
H        2.727447000      2.113268000      4.017492000
H        2.217079000      0.417700000      3.872380000
O        1.302970000      3.119776000      1.981445000
O        3.041609000      0.034718000      1.437791000
O        0.606761000      1.198668000      1.057638000
O        0.070342000      2.612780000      4.261849000
C       -0.068391000      5.083737000      1.991165000
H        0.388898000      5.415909000      1.054830000
H       -1.096535000      5.452792000      2.030673000
H        0.494540000      5.502043000      2.829769000
H       -0.615095000      3.144001000      1.203972000
C        5.506630000      0.868336000     -1.632210000
C        4.726860000      1.806026000     -0.713350000
H        5.249975000      1.842701000      0.257344000
C        3.334813000     -0.061235000      0.001312000
C        4.740991000     -0.717722000     -0.042344000
C        4.609312000      3.215290000     -1.267191000
H        3.953569000      3.815068000     -0.603200000
H        5.602972000      3.675120000     -1.316131000
H        4.170317000      3.208514000     -2.281798000
O        5.395619000     -0.437146000     -1.305229000
O        3.413818000      1.267784000     -0.544814000
O        6.143205000      1.218972000     -2.605084000
O        2.394076000     -0.751951000     -0.614541000
C        4.689561000     -2.217077000      0.125868000
H        5.699999000     -2.637887000      0.114471000
H        4.212798000     -2.448266000      1.081556000
H        4.098405000     -2.657184000     -0.679284000
H        5.347159000     -0.273737000      0.755162000
124
10ared  E = -3168.5244844
Fe       1.582264000      0.369758000      0.752363000
O        2.480306000     -0.726311000     -0.540181000
O       -1.499940000      2.569387000     -0.003085000
O        7.367843000     -3.232624000     -1.310853000
N        2.758345000     -0.242001000      2.510214000
N        3.454202000      2.005835000      1.282369000
N        0.452460000     -1.309695000      1.714431000
C        3.979354000      0.253209000      2.763332000
C        4.824835000     -0.344156000      3.706092000
H        5.815685000      0.053656000      3.884746000
C        4.375812000     -1.460056000      4.404379000
H        5.011401000     -1.938739000      5.142527000
C        3.104506000     -1.962448000      4.137998000
H        2.739121000     -2.838590000      4.658543000
C        2.322795000     -1.331127000      3.164466000
C        1.008490000     -1.873693000      2.727751000
C        0.444391000     -3.058562000      3.466273000
H       -0.564463000     -3.281946000      3.120818000
H        0.417782000     -2.859016000      4.542975000
H        1.068947000     -3.945754000      3.308125000
C       -0.735168000     -1.874875000      1.154564000
C       -1.972809000     -1.287639000      1.456791000
C       -3.120924000     -1.883893000      0.926069000
H       -4.088231000     -1.449707000      1.148148000
C       -3.033555000     -2.996064000      0.090623000
H       -3.938694000     -3.424826000     -0.327494000
C       -1.786485000     -3.533572000     -0.224509000
H       -1.712058000     -4.391482000     -0.888046000
C       -0.612572000     -2.991859000      0.308548000
C       -2.044392000     -0.063194000      2.331642000
H       -1.609544000     -0.247808000      3.322924000
H       -3.080692000      0.255142000      2.460190000
H       -1.494585000      0.769697000      1.879497000
C        0.736894000     -3.582120000     -0.016637000
H        1.145962000     -4.158787000      0.824512000
H        1.461583000     -2.801393000     -0.260968000
H        0.660826000     -4.265360000     -0.867458000
C        4.367645000      1.475684000      2.005994000
C        5.768956000      2.005663000      2.173331000
H        5.918409000      2.887127000      1.549909000
H        6.499864000      1.240810000      1.886817000
H        5.963719000      2.280151000      3.216894000
C        3.678865000      3.244094000      0.624731000
C        4.227763000      3.277910000     -0.666908000
C        4.398055000      4.528659000     -1.269674000
H        4.813629000      4.569974000     -2.272893000
C        4.040966000      5.703572000     -0.611041000
H        4.184462000      6.665010000     -1.095849000
C        3.478044000      5.640637000      0.663193000
H        3.170603000      6.551164000      1.171123000
C        3.271587000      4.411704000      1.295451000
C        4.604014000      2.000295000     -1.364850000
H        3.789395000      1.276211000     -1.317830000
H        5.480019000      1.522778000     -0.906767000
H        4.830376000      2.180460000     -2.418538000
C        2.580993000      4.310441000      2.631175000
H        1.704478000      3.656632000      2.545244000
H        2.252327000      5.295530000      2.975208000
H        3.231450000      3.884434000      3.406244000
C        3.650504000     -1.341413000     -0.726509000
C        4.273478000     -1.290723000     -1.988744000
H        3.771257000     -0.748824000     -2.782855000
C        5.505526000     -1.903406000     -2.218796000
H        5.950228000     -1.828042000     -3.205044000
C        6.149685000     -2.602078000     -1.191397000
C        5.530861000     -2.691424000      0.059010000
H        6.025877000     -3.257471000      0.843350000
C        4.302827000     -2.077516000      0.287137000
H        3.828277000     -2.185254000      1.254614000
C        8.003378000     -3.177903000     -2.570454000
H        7.393296000     -3.646347000     -3.355828000
H        8.939229000     -3.731373000     -2.464907000
H        8.227236000     -2.143990000     -2.870155000
C        1.212271000      1.153110000     -2.792398000
C       -0.118349000      0.494860000     -2.418095000
H       -0.893531000      0.932833000     -3.065437000
C       -0.252487000      2.070589000     -0.502209000
C        0.265406000      2.990527000     -1.632848000
C       -0.067828000     -1.008185000     -2.624927000
H       -1.004074000     -1.459451000     -2.288022000
H        0.091262000     -1.233416000     -3.682702000
H        0.760205000     -1.420770000     -2.047182000
O        1.421240000      2.371440000     -2.245124000
O       -0.468337000      0.737494000     -1.047968000
O        2.026309000      0.668517000     -3.542901000
O        0.577123000      1.992951000      0.533623000
C        0.664160000      4.361868000     -1.141262000
H        1.099030000      4.945026000     -1.957240000
H       -0.219570000      4.880812000     -0.758474000
H        1.390814000      4.272567000     -0.337874000
H       -0.489694000      3.086370000     -2.420369000
C       -2.619447000      2.674934000     -0.871560000
H       -2.330725000      3.007306000     -1.872794000
C       -3.576279000      3.680148000     -0.241804000
H       -3.872232000      3.324596000      0.748234000
H       -3.077283000      4.647993000     -0.142587000
H       -4.474470000      3.798295000     -0.857115000
C       -3.322153000      1.326902000     -1.004501000
O       -3.913311000      0.772760000     -0.102910000
O       -3.261148000      0.841496000     -2.262432000
C       -3.853259000     -0.460265000     -2.444269000
H       -3.320097000     -1.173533000     -1.814266000
C       -5.314670000     -0.410760000     -2.009228000
O       -6.071734000      0.499674000     -2.227157000
O       -5.642815000     -1.576082000     -1.384571000
C       -6.865718000     -1.639275000     -0.707806000
C       -7.755451000     -2.647334000     -1.040173000
C       -7.131455000     -0.755662000      0.340308000
C       -8.944002000     -2.791033000     -0.316810000
H       -7.520464000     -3.320689000     -1.857988000
C       -8.312421000     -0.893524000      1.054965000
H       -6.415861000      0.023509000      0.578580000
C       -9.225556000     -1.910016000      0.732320000
H       -9.631950000     -3.584139000     -0.582998000
H       -8.552607000     -0.223653000      1.873807000
O      -10.352570000     -1.956707000      1.501218000
C      -11.311650000     -2.957040000      1.209115000
H      -12.122921000     -2.814820000      1.925074000
H      -11.704829000     -2.852744000      0.188964000
H      -10.892899000     -3.965208000      1.330522000
C       -3.728891000     -0.802483000     -3.920620000
H       -2.676426000     -0.810078000     -4.216791000
H       -4.151295000     -1.794755000     -4.107937000
H       -4.268520000     -0.067138000     -4.524185000
124
TS11ared  E = 3168.5005932  Imaginary frequency = 67.59i
Fe       2.007738000      0.062893000      0.452151000
O        3.526164000     -0.494547000     -0.572032000
O       -1.655534000      0.977028000     -0.162931000
O        8.761275000     -2.289267000     -0.778031000
N        2.987359000     -0.092522000      2.418388000
N        3.214284000      2.145237000      1.003623000
N        1.152841000     -1.738996000      1.541207000
C        3.956155000      0.767950000      2.772758000
C        4.794285000      0.513691000      3.864246000
H        5.576391000      1.213232000      4.130325000
C        4.607831000     -0.650103000      4.605047000
H        5.243756000     -0.867249000      5.457236000
C        3.593171000     -1.529627000      4.238903000
H        3.424298000     -2.441945000      4.797647000
C        2.802994000     -1.220074000      3.126905000
C        1.745471000     -2.119746000      2.617632000
C        1.459139000     -3.400823000      3.355832000
H        0.632003000     -3.936309000      2.890397000
H        1.203284000     -3.195029000      4.401634000
H        2.342539000     -4.050895000      3.352347000
C        0.149717000     -2.559703000      0.952036000
C       -1.186178000     -2.332253000      1.310981000
C       -2.161203000     -3.145121000      0.725110000
H       -3.196355000     -2.997367000      1.015259000
C       -1.817135000     -4.120159000     -0.210212000
H       -2.589300000     -4.736329000     -0.663681000
C       -0.479041000     -4.317708000     -0.550974000
H       -0.206158000     -5.084476000     -1.271656000
C        0.532777000     -3.552712000      0.037756000
C       -1.529817000     -1.272421000      2.326132000
H       -1.178695000     -1.554645000      3.328749000
H       -2.608602000     -1.114396000      2.370025000
H       -1.059027000     -0.319109000      2.066762000
C        1.991667000     -3.802177000     -0.251333000
H        2.475220000     -4.330551000      0.582434000
H        2.540173000     -2.868791000     -0.403003000
H        2.112609000     -4.422185000     -1.144039000
C        4.041441000      2.019766000      1.976983000
C        5.051684000      3.058613000      2.396283000
H        5.012339000      3.921792000      1.732719000
H        6.063016000      2.636524000      2.364032000
H        4.862884000      3.396133000      3.422586000
C        3.133977000      3.392709000      0.314629000
C        3.856572000      3.577207000     -0.874579000
C        3.723001000      4.799315000     -1.539900000
H        4.267635000      4.947746000     -2.468380000
C        2.913191000      5.812672000     -1.032258000
H        2.821077000      6.755492000     -1.564126000
C        2.224806000      5.614266000      0.163347000
H        1.593690000      6.401995000      0.567349000
C        2.317799000      4.402542000      0.856786000
C        4.771229000      2.496954000     -1.379895000
H        4.269364000      1.529964000     -1.385276000
H        5.656596000      2.393357000     -0.737607000
H        5.112186000      2.713783000     -2.394687000
C        1.556445000      4.179406000      2.139911000
H        0.954688000      3.267584000      2.075380000
H        0.893281000      5.025685000      2.344221000
H        2.227999000      4.074127000      3.002697000
C        4.782209000     -0.922349000     -0.608631000
C        5.495723000     -0.864976000     -1.823673000
H        4.985364000     -0.460223000     -2.692093000
C        6.814124000     -1.309768000     -1.919316000
H        7.320850000     -1.247996000     -2.876207000
C        7.464128000     -1.827135000     -0.793473000
C        6.770963000     -1.897814000      0.420046000
H        7.284534000     -2.310865000      1.283851000
C        5.454481000     -1.457032000      0.513413000
H        4.926833000     -1.537842000      1.457030000
C        9.476926000     -2.249443000     -1.994593000
H        8.996321000     -2.861589000     -2.771090000
H       10.468106000     -2.655888000     -1.780240000
H        9.582402000     -1.222486000     -2.373207000
C        1.750507000      0.920023000     -2.681849000
C        0.927958000     -0.336765000     -2.383402000
H        0.005356000     -0.248109000     -2.992798000
C       -0.356600000      1.358806000     -0.329494000
C       -0.035228000      2.135513000     -1.613458000
C        1.646347000     -1.593110000     -2.867928000
H        1.023503000     -2.465008000     -2.650284000
H        1.820018000     -1.534593000     -3.947185000
H        2.606583000     -1.690442000     -2.362976000
O        1.342387000      2.039863000     -1.996034000
O        0.581922000     -0.349115000     -1.026013000
O        2.713969000      0.995976000     -3.403665000
O        0.300339000      1.495594000      0.715957000
C       -0.333486000      3.618772000     -1.425552000
H       -0.148173000      4.148382000     -2.364216000
H       -1.374669000      3.768843000     -1.125857000
H        0.321556000      4.031120000     -0.659181000
H       -0.638450000      1.744679000     -2.433988000
C       -2.436108000      0.506436000     -1.262889000
H       -1.794258000      0.000921000     -1.984116000
C       -3.280982000      1.616612000     -1.906240000
H       -3.818464000      2.155528000     -1.120285000
H       -2.664189000      2.323759000     -2.464280000
H       -4.018477000      1.178018000     -2.584279000
C       -3.428342000     -0.510627000     -0.724123000
O       -3.979096000     -0.481454000      0.351925000
O       -3.719421000     -1.397008000     -1.703392000
C       -4.850809000     -2.240216000     -1.455669000
H       -4.678725000     -2.825749000     -0.551976000
C       -6.081771000     -1.362901000     -1.240162000
O       -6.255439000     -0.279987000     -1.740402000
O       -6.959317000     -2.008807000     -0.431555000
C       -8.088287000     -1.302812000      0.009475000
C       -9.344053000     -1.788545000     -0.314271000
C       -7.933183000     -0.180598000      0.824202000
C      -10.484116000     -1.150219000      0.184746000
H       -9.433478000     -2.664104000     -0.948848000
C       -9.062683000      0.457123000      1.315910000
H       -6.937200000      0.176535000      1.063006000
C      -10.344086000     -0.023046000      1.001261000
H      -11.462051000     -1.539221000     -0.070915000
H       -8.979770000      1.331802000      1.952144000
O      -11.384025000      0.674718000      1.542292000
C      -12.699305000      0.231383000      1.258190000
H      -13.367579000      0.917246000      1.781473000
H      -12.912630000      0.266782000      0.181515000
H      -12.867971000     -0.790238000      1.624325000
C       -5.007523000     -3.137252000     -2.675286000
H       -4.095448000     -3.723635000     -2.817714000
H       -5.852092000     -3.818031000     -2.533057000
H       -5.182962000     -2.531268000     -3.568949000
124
12ared  E = -3168.5080189
Fe       2.092402000     -0.107515000     -0.057370000
O        3.749787000     -0.679908000     -1.090657000
O       -1.693464000      0.515886000      0.203535000
O        8.580509000     -2.189196000      1.175609000
N        3.327245000     -0.242004000      1.754958000
N        3.335237000      1.959578000      0.289078000
N        1.439342000     -1.952191000      1.106735000
C        4.395309000      0.565457000      1.871101000
C        5.448137000      0.264259000      2.740756000
H        6.315150000      0.909121000      2.796232000
C        5.374266000     -0.887119000      3.516806000
H        6.179493000     -1.143182000      4.197345000
C        4.265858000     -1.718726000      3.389195000
H        4.194758000     -2.632667000      3.965347000
C        3.275565000     -1.380353000      2.462281000
C        2.151708000     -2.282836000      2.127841000
C        1.969436000     -3.534904000      2.945708000
H        1.096678000     -4.096849000      2.616267000
H        1.854255000     -3.289739000      4.007264000
H        2.853531000     -4.176234000      2.849583000
C        0.350352000     -2.784508000      0.716541000
C       -0.856681000     -2.703332000      1.430680000
C       -1.877940000     -3.595955000      1.088580000
H       -2.807685000     -3.555774000      1.647192000
C       -1.717530000     -4.507378000      0.046766000
H       -2.517203000     -5.200951000     -0.199172000
C       -0.526406000     -4.532590000     -0.676816000
H       -0.398327000     -5.237787000     -1.494213000
C        0.532007000     -3.679815000     -0.350493000
C       -1.028909000     -1.710795000      2.553583000
H       -0.542934000     -2.057304000      3.476525000
H       -2.089795000     -1.560243000      2.764565000
H       -0.596340000     -0.742194000      2.289753000
C        1.856851000     -3.776514000     -1.059833000
H        2.576477000     -4.356684000     -0.464971000
H        2.302559000     -2.795175000     -1.237562000
H        1.746375000     -4.287525000     -2.021058000
C        4.352232000      1.808185000      1.059546000
C        5.461260000      2.812405000      1.234669000
H        5.307534000      3.671975000      0.582375000
H        6.421389000      2.345937000      0.989414000
H        5.512797000      3.162239000      2.272373000
C        3.100944000      3.212740000     -0.352242000
C        3.515542000      3.441735000     -1.672553000
C        3.171696000      4.660829000     -2.266917000
H        3.467902000      4.836462000     -3.297345000
C        2.457795000      5.629890000     -1.569834000
H        2.196939000      6.568411000     -2.050930000
C        2.080043000      5.391523000     -0.248880000
H        1.529098000      6.146664000      0.306666000
C        2.388965000      4.183250000      0.380534000
C        4.337594000      2.429844000     -2.425389000
H        4.065708000      1.403458000     -2.167660000
H        5.405409000      2.557799000     -2.194971000
H        4.209661000      2.556238000     -3.502099000
C        1.963319000      3.916021000      1.803189000
H        1.390118000      2.986032000      1.866966000
H        1.345975000      4.737412000      2.180227000
H        2.824479000      3.817269000      2.477450000
C        4.923851000     -1.045231000     -0.606553000
C        6.061414000     -0.210536000     -0.705772000
H        5.968905000      0.722723000     -1.244940000
C        7.292770000     -0.557450000     -0.140690000
H        8.131640000      0.121511000     -0.252709000
C        7.429111000     -1.759800000      0.555097000
C        6.328421000     -2.625346000      0.635711000
H        6.454560000     -3.569186000      1.159281000
C        5.111507000     -2.280821000      0.070085000
H        4.267443000     -2.957029000      0.143176000
C        9.714132000     -1.354214000      1.079397000
H       10.021607000     -1.202806000      0.035131000
H       10.515912000     -1.861206000      1.620661000
H        9.535241000     -0.369860000      1.537630000
C        1.088779000      1.299369000     -2.934691000
C        0.646037000     -0.151255000     -2.691137000
H       -0.378547000     -0.227978000     -3.113167000
C       -0.540407000      1.154490000     -0.105770000
C       -0.559037000      2.062636000     -1.339786000
C        1.534754000     -1.111952000     -3.483413000
H        1.142009000     -2.126686000     -3.373974000
H        1.549024000     -0.842694000     -4.543398000
H        2.554031000     -1.080233000     -3.089692000
O        0.706754000      2.211539000     -1.977636000
O        0.602197000     -0.418197000     -1.325650000
O        1.783347000      1.678707000     -3.844927000
O        0.317131000      1.228437000      0.768326000
C       -0.976569000      3.465731000     -0.895176000
H       -1.065093000      4.114611000     -1.770421000
H       -1.930905000      3.441798000     -0.361342000
H       -0.207884000      3.873807000     -0.237829000
H       -1.265866000      1.679661000     -2.075574000
C       -2.625200000      0.113086000     -0.811470000
H       -2.080499000     -0.204981000     -1.700351000
C       -3.683540000      1.182987000     -1.111852000
H       -4.100546000      1.541125000     -0.166301000
H       -3.272098000      2.028884000     -1.665033000
H       -4.495423000      0.740338000     -1.695974000
C       -3.400228000     -1.078564000     -0.272776000
O       -3.848240000     -1.190293000      0.843657000
O       -3.643442000     -1.935656000     -1.288655000
C       -4.623784000     -2.943747000     -1.028814000
H       -4.371241000     -3.471213000     -0.108590000
C       -5.982191000     -2.273767000     -0.844397000
O       -6.268143000     -1.158706000     -1.202126000
O       -6.826932000     -3.150660000     -0.244321000
C       -8.136441000     -2.737070000      0.040680000
C       -9.178263000     -3.494232000     -0.470613000
C       -8.379489000     -1.643286000      0.872217000
C      -10.499183000     -3.164709000     -0.152944000
H       -8.958605000     -4.341642000     -1.111698000
C       -9.689953000     -1.311341000      1.184778000
H       -7.550909000     -1.063461000      1.261975000
C      -10.757490000     -2.067312000      0.675432000
H      -11.305214000     -3.765366000     -0.556038000
H       -9.914620000     -0.465919000      1.826190000
O      -12.002738000     -1.654523000      1.047358000
C      -13.116403000     -2.379403000      0.554987000
H      -14.000192000     -1.886717000      0.963411000
H      -13.160072000     -2.353801000     -0.541967000
H      -13.096063000     -3.425164000      0.889661000
C       -4.619610000     -3.888722000     -2.223579000
H       -3.622818000     -4.322932000     -2.336233000
H       -5.347138000     -4.690057000     -2.068030000
H       -4.874045000     -3.346740000     -3.139281000
124
13ared  E = -3168.5420405
Fe      -2.962998000     -0.082770000      0.024671000
O       -3.177201000     -0.186337000     -1.919568000
O        1.291942000     -0.607878000     -2.718189000
O       -1.130042000      3.287567000     -5.729662000
N       -5.060837000     -0.821937000      0.241771000
N       -2.842442000     -2.292393000      0.335805000
N       -4.648486000      1.811763000      0.026252000
C       -5.202176000     -2.154447000      0.315349000
C       -6.466961000     -2.754635000      0.308937000
H       -6.570096000     -3.831244000      0.367271000
C       -7.591908000     -1.939754000      0.216322000
H       -8.585713000     -2.376447000      0.206468000
C       -7.430092000     -0.559753000      0.127254000
H       -8.293382000      0.087761000      0.038228000
C       -6.134373000     -0.026302000      0.140736000
C       -5.871594000      1.437082000     -0.008658000
C       -7.050601000      2.357060000     -0.203998000
H       -6.720207000      3.396371000     -0.204897000
H       -7.785729000      2.221190000      0.597137000
H       -7.552471000      2.152239000     -1.156916000
C       -4.248755000      3.149084000     -0.211164000
C       -3.706993000      3.864421000      0.877817000
C       -3.172260000      5.129660000      0.635347000
H       -2.755801000      5.691709000      1.467279000
C       -3.163984000      5.671344000     -0.651632000
H       -2.725397000      6.649604000     -0.827587000
C       -3.724099000      4.957575000     -1.705767000
H       -3.720440000      5.373927000     -2.709778000
C       -4.290068000      3.691333000     -1.510314000
C       -3.764008000      3.273754000      2.261867000
H       -4.803202000      3.177824000      2.606420000
H       -3.235450000      3.911940000      2.977019000
H       -3.315284000      2.273265000      2.274230000
C       -4.905450000      2.957231000     -2.675823000
H       -5.936619000      3.295957000     -2.850477000
H       -4.920880000      1.878140000     -2.519475000
H       -4.333529000      3.144170000     -3.588582000
C       -3.941946000     -2.947498000      0.411447000
C       -4.033819000     -4.439045000      0.596575000
H       -3.036476000     -4.871477000      0.683571000
H       -4.542603000     -4.902542000     -0.256787000
H       -4.607293000     -4.685772000      1.497484000
C       -1.567872000     -2.911759000      0.450759000
C       -0.905162000     -3.308072000     -0.722447000
C        0.389959000     -3.818912000     -0.597642000
H        0.919366000     -4.126569000     -1.495432000
C        1.012558000     -3.905407000      0.647896000
H        2.024665000     -4.292726000      0.724509000
C        0.338695000     -3.482315000      1.793052000
H        0.824667000     -3.537234000      2.763682000
C       -0.964784000     -2.979821000      1.717936000
C       -1.574214000     -3.151596000     -2.061986000
H       -1.997688000     -2.146077000     -2.170904000
H       -2.401645000     -3.864823000     -2.184529000
H       -0.859942000     -3.329370000     -2.870137000
C       -1.704371000     -2.500235000      2.942012000
H       -2.067021000     -1.475019000      2.796648000
H       -1.053938000     -2.527703000      3.821350000
H       -2.578479000     -3.129641000      3.157934000
C       -2.617056000      0.640791000     -2.795720000
C       -1.879123000      1.781134000     -2.419409000
H       -1.714530000      1.978126000     -1.366285000
C       -1.374705000      2.679887000     -3.360236000
H       -0.816066000      3.537690000     -3.006543000
C       -1.578944000      2.457409000     -4.725042000
C       -2.280493000      1.312887000     -5.128038000
H       -2.422578000      1.140530000     -6.191138000
C       -2.782386000      0.422617000     -4.185014000
H       -3.339900000     -0.454975000     -4.501224000
C       -0.448483000      4.453934000     -5.324245000
H       -1.076088000      5.090534000     -4.683384000
H       -0.203036000      4.999663000     -6.238433000
H        0.476574000      4.213487000     -4.781844000
C       -0.058671000      0.184137000      0.579543000
C       -0.790492000      0.778217000      1.776582000
H       -0.377761000      0.275172000      2.670702000
C        1.551848000      0.269400000     -1.734862000
C        1.945235000     -0.464266000     -0.456444000
C       -0.438827000      2.276603000      1.871006000
H       -0.902157000      2.696863000      2.767460000
H        0.643921000      2.430342000      1.921163000
H       -0.836078000      2.808144000      0.999953000
O        1.272883000      0.135022000      0.679750000
O       -2.147589000      0.549789000      1.653736000
O       -0.653800000     -0.208469000     -0.414018000
O        1.537381000      1.474089000     -1.851675000
C        3.437917000     -0.336165000     -0.206504000
H        3.714611000     -0.859175000      0.713525000
H        3.987805000     -0.772005000     -1.046615000
H        3.711308000      0.719055000     -0.120150000
H        1.628593000     -1.504783000     -0.527309000
C        0.924224000     -0.017569000     -3.975123000
H        0.152647000      0.732296000     -3.808222000
C        0.412980000     -1.135456000     -4.875234000
H        1.175264000     -1.911421000     -4.993608000
H       -0.490752000     -1.562506000     -4.436268000
H        0.171583000     -0.726968000     -5.858562000
C        2.144693000      0.638276000     -4.593744000
O        3.299027000      0.387560000     -4.331279000
O        1.759060000      1.505446000     -5.559931000
C        2.810594000      1.965604000     -6.411505000
H        3.610370000      2.404245000     -5.809775000
C        3.385667000      0.771577000     -7.170514000
O        2.826695000     -0.279724000     -7.350882000
O        4.617171000      1.101304000     -7.646626000
C        5.348134000      0.128611000     -8.339268000
C        5.786837000      0.434294000     -9.617749000
C        5.687488000     -1.081161000     -7.731461000
C        6.584084000     -0.476676000    -10.317500000
H        5.510080000      1.383784000    -10.064144000
C        6.473916000     -1.989079000     -8.425975000
H        5.333924000     -1.300851000     -6.730705000
C        6.926828000     -1.694623000     -9.721419000
H        6.923335000     -0.224833000    -11.314799000
H        6.753789000     -2.939295000     -7.983760000
O        7.694917000     -2.656613000    -10.311262000
C        8.171009000     -2.411224000    -11.622372000
H        8.749325000     -3.293207000    -11.902817000
H        7.344283000     -2.277750000    -12.332953000
H        8.819831000     -1.525647000    -11.656848000
C        2.207298000      2.985620000     -7.369738000
H        1.866271000      3.861566000     -6.814606000
H        2.958713000      3.298672000     -8.100308000
H        1.350746000      2.549427000     -7.891023000
124
TS8ared' E = -3168.5182538  Imaginary frequency  = 154.72i
Fe       1.021079000     -0.811830000     -0.177951000
O       -0.487628000     -0.019236000      0.967665000
O        4.149717000      4.005770000      5.216083000
O       -5.712085000     -1.890222000      0.888476000
O        7.576511000      2.081161000      1.313170000
N       -0.452692000     -1.975978000     -1.215685000
N        0.472911000      0.298599000     -2.179040000
N        0.822232000     -2.764190000      0.937699000
C       -1.082027000     -1.470966000     -2.286798000
C       -2.277655000     -2.017107000     -2.759556000
H       -2.760210000     -1.610830000     -3.639826000
C       -2.867023000     -3.060812000     -2.048723000
H       -3.812083000     -3.483401000     -2.373404000
C       -2.243229000     -3.534904000     -0.900445000
H       -2.702769000     -4.314006000     -0.306231000
C       -1.023936000     -2.970165000     -0.512207000
C       -0.249772000     -3.427492000      0.663076000
C       -0.735130000     -4.631602000      1.421735000
H       -0.076038000     -4.854336000      2.260508000
H       -0.786596000     -5.511442000      0.770066000
H       -1.743779000     -4.437665000      1.802971000
C        1.752151000     -3.271335000      1.895477000
C        2.664123000     -4.243938000      1.439206000
C        3.606329000     -4.740959000      2.340828000
H        4.320481000     -5.484884000      1.998037000
C        3.659469000     -4.271607000      3.652918000
H        4.407100000     -4.657696000      4.339711000
C        2.765685000     -3.291405000      4.071736000
H        2.816284000     -2.905004000      5.086084000
C        1.795810000     -2.771916000      3.205222000
C        2.665124000     -4.671911000     -0.007081000
H        1.740007000     -5.188369000     -0.293051000
H        3.498586000     -5.351608000     -0.206097000
H        2.765514000     -3.796105000     -0.659323000
C        0.826144000     -1.728435000      3.691491000
H       -0.088492000     -2.196536000      4.080793000
H        0.532334000     -1.036979000      2.897594000
H        1.273586000     -1.154711000      4.506392000
C       -0.471550000     -0.248074000     -2.861227000
C       -1.038324000      0.295656000     -4.147211000
H       -0.461520000      1.148904000     -4.501370000
H       -2.075288000      0.617029000     -3.992275000
H       -1.045221000     -0.477686000     -4.922853000
C        1.090821000      1.489469000     -2.663754000
C        0.694782000      2.724876000     -2.129449000
C        1.288562000      3.883233000     -2.646134000
H        0.990716000      4.848086000     -2.243669000
C        2.232947000      3.811559000     -3.666788000
H        2.674647000      4.720187000     -4.066107000
C        2.624545000      2.567932000     -4.162509000
H        3.382720000      2.506325000     -4.938493000
C        2.080937000      1.385645000     -3.657612000
C       -0.370350000      2.807601000     -1.065619000
H       -1.375077000      2.754650000     -1.508207000
H       -0.305595000      3.758875000     -0.528300000
H       -0.301902000      1.989163000     -0.342585000
C        2.548649000      0.034161000     -4.131789000
H        2.826785000     -0.585268000     -3.272152000
H        3.417382000      0.137266000     -4.788505000
H        1.771350000     -0.500549000     -4.693967000
C        4.943813000      3.464283000      4.209427000
C        5.508564000      2.190538000      4.294642000
H        5.284794000      1.540916000      5.132283000
C        6.375741000      1.757102000      3.299037000
H        6.815113000      0.766231000      3.335856000
C        6.721591000      2.604180000      2.237414000
C        6.178946000      3.893999000      2.177379000
H        6.441409000      4.572940000      1.375080000
C        5.284305000      4.314204000      3.162751000
H        4.851146000      5.308070000      3.131024000
C        8.222737000      2.973622000      0.413871000
H        7.503833000      3.487347000     -0.234653000
H        8.866079000      2.351767000     -0.206335000
H        8.811400000      3.719146000      0.963370000
C       -1.752565000     -0.411805000      0.957945000
C       -2.675484000      0.050866000     -0.008658000
H       -2.335257000      0.780937000     -0.734591000
C       -3.992056000     -0.406023000     -0.056978000
H       -4.653339000     -0.021018000     -0.825991000
C       -4.444837000     -1.353820000      0.867716000
C       -3.567967000     -1.799236000      1.862036000
H       -3.936491000     -2.510353000      2.596556000
C       -2.255812000     -1.343015000      1.905264000
H       -1.593009000     -1.695365000      2.683835000
C       -6.620017000     -1.445308000     -0.095794000
H       -6.802257000     -0.363725000     -0.025124000
H       -7.555130000     -1.979383000      0.085736000
H       -6.264177000     -1.675128000     -1.111556000
C        2.628360000      1.321870000      2.921166000
C        2.169919000      1.566054000      1.487590000
H        1.076829000      1.655975000      1.557413000
C        3.034022000      3.442496000      5.759863000
C        2.428954000      2.185781000      5.130893000
C        2.728986000      2.878177000      0.926368000
H        2.463978000      2.959598000     -0.128865000
H        2.307099000      3.723310000      1.476681000
H        3.814552000      2.931783000      1.026950000
O        2.300279000      2.384850000      3.709706000
O        2.400990000      0.426517000      0.701349000
O        3.163839000      0.322610000      3.343871000
O        2.559768000      3.955958000      6.742051000
C        1.057343000      1.882292000      5.715009000
H        0.657976000      0.979247000      5.245228000
H        1.129993000      1.725864000      6.793639000
H        0.371201000      2.713103000      5.533250000
H        3.100877000      1.338647000      5.290441000
C        6.320343000      0.595304000     -1.014754000
C        5.197636000      1.628731000     -1.046824000
H        5.217717000      2.166310000     -0.090229000
C        3.668561000     -0.116201000     -0.358657000
C        4.851562000     -0.392686000      0.583832000
C        5.345885000      2.612926000     -2.187458000
H        4.531815000      3.339412000     -2.161232000
H        6.305922000      3.128166000     -2.110195000
H        5.317650000      2.087817000     -3.144634000
O        6.059289000     -0.466191000     -0.234882000
O        3.937767000      0.955663000     -1.202069000
O        7.354274000      0.687618000     -1.637109000
O        3.018351000     -1.073042000     -0.899233000
C        4.763925000     -1.693713000      1.332242000
H        5.677458000     -1.841868000      1.915386000
H        3.913999000     -1.663507000      2.009805000
H        4.647710000     -2.520175000      0.631360000
H        4.967827000      0.441028000      1.280405000
88
oxFe  E = -2099.5395793
Fe      -1.042223000     -0.116689000     -0.013851000
O       -0.008908000     -0.649104000      1.434997000
O       -0.120196000      0.632539000     -1.446049000
O        4.750819000     -3.290657000      2.177475000
O        3.985388000      4.223213000     -2.081405000
N       -3.169418000     -0.344296000     -0.029883000
N       -1.918085000      1.863163000      0.580736000
N       -1.468694000     -2.232534000     -0.624619000
C       -3.943752000      0.706467000      0.276170000
C       -5.337219000      0.592179000      0.278508000
H       -5.963552000      1.440117000      0.527065000
C       -5.905584000     -0.640133000     -0.044618000
H       -6.984388000     -0.756788000     -0.050255000
C       -5.083586000     -1.721984000     -0.360410000
H       -5.511495000     -2.683892000     -0.614716000
C       -3.697996000     -1.535950000     -0.343256000
C       -2.700220000     -2.603352000     -0.641019000
C       -3.183292000     -3.994261000     -0.928485000
H       -2.346301000     -4.650386000     -1.168136000
H       -3.880881000     -3.986031000     -1.773934000
H       -3.718379000     -4.405895000     -0.064845000
C       -0.388765000     -3.154366000     -0.760878000
C        0.356698000     -3.140238000     -1.953609000
C        1.468592000     -3.982136000     -2.035426000
H        2.048619000     -3.996606000     -2.953966000
C        1.836474000     -4.793121000     -0.962700000
H        2.708355000     -5.435395000     -1.041878000
C        1.085981000     -4.781715000      0.210121000
H        1.380976000     -5.401369000      1.051622000
C       -0.042301000     -3.966762000      0.336624000
C       -0.054663000     -2.264150000     -3.108637000
H        0.651329000     -2.361920000     -3.937641000
H       -0.098389000     -1.210226000     -2.812458000
H       -1.049225000     -2.536550000     -3.485370000
C       -0.840732000     -3.951116000      1.616242000
H       -1.087644000     -2.929523000      1.920380000
H       -0.269161000     -4.413286000      2.424585000
H       -1.780315000     -4.510522000      1.519062000
C       -3.200380000      1.962184000      0.583433000
C       -3.972991000      3.217334000      0.863579000
H       -3.298663000      4.037007000      1.112447000
H       -4.662668000      3.058939000      1.700718000
H       -4.573435000      3.505999000     -0.006871000
C       -1.061790000      2.994245000      0.728800000
C       -0.348962000      3.141862000      1.932382000
C        0.555636000      4.202544000      2.026192000
H        1.104707000      4.342621000      2.953096000
C        0.758267000      5.071452000      0.954822000
H        1.471129000      5.885776000      1.043612000
C        0.045852000      4.897678000     -0.228916000
H        0.213844000      5.565040000     -1.068850000
C       -0.880441000      3.860250000     -0.367404000
C       -0.580594000      2.199567000      3.085337000
H       -1.615071000      2.255866000      3.448439000
H        0.077686000      2.445655000      3.922898000
H       -0.396370000      1.160308000      2.792585000
C       -1.639299000      3.672165000     -1.657380000
H       -1.656725000      2.621342000     -1.960741000
H       -1.169236000      4.246076000     -2.459955000
H       -2.678209000      4.016776000     -1.574841000
C        0.920984000      1.454325000     -1.567041000
C        1.201701000      2.036275000     -2.824296000
H        0.578865000      1.767563000     -3.671566000
C        2.230221000      2.949297000     -2.959745000
H        2.448168000      3.416607000     -3.914289000
C        3.020771000      3.300901000     -1.848036000
C        2.773370000      2.703472000     -0.602108000
H        3.366598000      2.958620000      0.266860000
C        1.734976000      1.792679000     -0.467184000
H        1.525471000      1.353396000      0.500383000
C        4.800998000      4.636943000     -0.992750000
H        4.196497000      5.086447000     -0.194532000
H        5.484235000      5.383371000     -1.398387000
H        5.376543000      3.797175000     -0.584447000
C        1.180555000     -1.234776000      1.581358000
C        2.068449000     -1.398829000      0.500159000
H        1.790131000     -1.019186000     -0.475473000
C        3.273451000     -2.069452000      0.662327000
H        3.924097000     -2.197360000     -0.193618000
C        3.616614000     -2.595157000      1.917282000
C        2.747472000     -2.414128000      3.010338000
H        3.039437000     -2.820955000      3.972930000
C        1.551897000     -1.739306000      2.847688000
H        0.869480000     -1.605221000      3.680897000
C        5.651749000     -3.535406000      1.105354000
H        5.168781000     -4.111779000      0.306482000
H        6.471133000     -4.115200000      1.530088000
H        6.043703000     -2.598372000      0.691045000
106
1aox  E = -2633.9449845
Fe      -0.598867000      0.215344000      0.252492000
O       -2.208796000      0.695848000     -0.634052000
O        0.576943000      0.886615000     -1.000337000
O       -7.468035000      0.561716000     -2.165230000
O        5.552362000      2.838364000     -2.356325000
N       -1.824736000     -0.474961000      1.907543000
N       -0.972985000     -2.037393000     -0.034174000
N       -0.657424000      1.859395000      1.783646000
C       -2.409620000     -1.672829000      1.809472000
C       -3.432805000     -2.042013000      2.691136000
H       -3.902731000     -3.015242000      2.623537000
C       -3.840567000     -1.124945000      3.659207000
H       -4.633224000     -1.383788000      4.353680000
C       -3.231343000      0.128327000      3.729305000
H       -3.543075000      0.852316000      4.472212000
C       -2.213700000      0.425794000      2.816456000
C       -1.478862000      1.722316000      2.764321000
C       -1.756408000      2.754023000      3.818745000
H       -1.176834000      3.659218000      3.637844000
H       -1.516287000      2.370675000      4.817013000
H       -2.821779000      3.013090000      3.814759000
C        0.230989000      2.969084000      1.677333000
C        1.315307000      3.064365000      2.573759000
C        2.243320000      4.091763000      2.373542000
H        3.090503000      4.172565000      3.049085000
C        2.098078000      4.996172000      1.325428000
H        2.829301000      5.785613000      1.182789000
C        1.015386000      4.882210000      0.456275000
H        0.900351000      5.586785000     -0.362182000
C        0.069503000      3.864874000      0.603878000
C        1.516117000      2.070071000      3.692905000
H        0.896804000      2.301066000      4.568950000
H        2.556731000      2.086304000      4.030593000
H        1.271768000      1.052604000      3.373866000
C       -1.082200000      3.737777000     -0.358812000
H       -2.036179000      3.587847000      0.157748000
H       -0.941166000      2.876353000     -1.019045000
H       -1.164481000      4.637306000     -0.974993000
C       -1.872549000     -2.552725000      0.732232000
C       -2.418278000     -3.948105000      0.621013000
H       -1.998731000     -4.463957000     -0.242091000
H       -3.508167000     -3.908598000      0.511164000
H       -2.199253000     -4.532376000      1.521900000
C       -0.236109000     -2.844124000     -0.949747000
C       -0.333928000     -2.565434000     -2.327550000
C        0.417896000     -3.344158000     -3.209618000
H        0.329858000     -3.158084000     -4.276171000
C        1.275484000     -4.341030000     -2.745014000
H        1.860915000     -4.927659000     -3.446339000
C        1.392284000     -4.570895000     -1.377369000
H        2.084794000     -5.322257000     -1.009175000
C        0.634820000     -3.839685000     -0.455152000
C       -1.237696000     -1.476732000     -2.842527000
H       -2.253745000     -1.560066000     -2.444067000
H       -1.296985000     -1.515979000     -3.933886000
H       -0.861333000     -0.489932000     -2.552624000
C        0.795590000     -4.136171000      1.018209000
H        0.535858000     -3.281607000      1.647995000
H        1.828605000     -4.418983000      1.239568000
H        0.163154000     -4.977157000      1.329613000
C        1.766297000      1.378123000     -1.331680000
C        2.723267000      1.749432000     -0.362586000
H        2.459624000      1.684405000      0.685832000
C        3.967103000      2.232288000     -0.738280000
H        4.696536000      2.539610000      0.004888000
C        4.302067000      2.363874000     -2.096749000
C        3.355693000      2.018503000     -3.070500000
H        3.580837000      2.122146000     -4.125396000
C        2.103526000      1.535695000     -2.686337000
H        1.368457000      1.260862000     -3.436624000
C        5.930379000      3.011350000     -3.713505000
H        5.912595000      2.058716000     -4.259131000
H        6.949961000      3.398324000     -3.694306000
H        5.276572000      3.731057000     -4.222710000
C       -3.463160000      0.670927000     -0.997882000
C       -3.814263000      1.005647000     -2.330361000
H       -3.015312000      1.279123000     -3.011648000
C       -5.133002000      0.977419000     -2.758783000
H       -5.365412000      1.233418000     -3.785489000
C       -6.152865000      0.621320000     -1.857986000
C       -5.824105000      0.300385000     -0.524789000
H       -6.632812000      0.043997000      0.152057000
C       -4.510642000      0.322945000     -0.100942000
H       -4.268570000      0.093214000      0.929355000
C       -7.874829000      0.889190000     -3.490427000
H       -7.609145000      1.922952000     -3.741545000
H       -8.959079000      0.777373000     -3.503563000
H       -7.426493000      0.206373000     -4.222112000
C        4.220559000     -2.771108000      0.191265000
C        3.765572000     -1.543927000     -0.588753000
H        4.381402000     -0.677643000     -0.316227000
C        2.187647000     -1.088838000      1.133520000
C        3.333211000     -1.513615000      2.042900000
C        3.762922000     -1.731346000     -2.086041000
H        3.433218000     -0.808827000     -2.566897000
H        4.779145000     -1.967413000     -2.411376000
H        3.105363000     -2.553867000     -2.368458000
O        3.926162000     -2.721297000      1.522428000
O        2.399574000     -1.236256000     -0.160234000
O        4.771411000     -3.727669000     -0.280935000
O        1.124828000     -0.649629000      1.557128000
C        2.906959000     -1.787721000      3.471686000
H        3.771979000     -2.123160000      4.048381000
H        2.506039000     -0.878371000      3.923970000
H        2.139417000     -2.564955000      3.499433000
H        4.083716000     -0.708972000      2.017826000
106
TS2aox  E = -2633.9232668  Imaginary frequency = 205.86i
Fe      -0.598867000      0.215344000      0.252492000
O       -2.208796000      0.695848000     -0.634052000
O        0.576943000      0.886615000     -1.000337000
O       -7.468035000      0.561716000     -2.165230000
O        5.552362000      2.838364000     -2.356325000
N       -1.824736000     -0.474961000      1.907543000
N       -0.972985000     -2.037393000     -0.034174000
N       -0.657424000      1.859395000      1.783646000
C       -2.409620000     -1.672829000      1.809472000
C       -3.432805000     -2.042013000      2.691136000
H       -3.902731000     -3.015242000      2.623537000
C       -3.840567000     -1.124945000      3.659207000
H       -4.633224000     -1.383788000      4.353680000
C       -3.231343000      0.128327000      3.729305000
H       -3.543075000      0.852316000      4.472212000
C       -2.213700000      0.425794000      2.816456000
C       -1.478862000      1.722316000      2.764321000
C       -1.756408000      2.754023000      3.818745000
H       -1.176834000      3.659218000      3.637844000
H       -1.516287000      2.370675000      4.817013000
H       -2.821779000      3.013090000      3.814759000
C        0.230989000      2.969084000      1.677333000
C        1.315307000      3.064365000      2.573759000
C        2.243320000      4.091763000      2.373542000
H        3.090503000      4.172565000      3.049085000
C        2.098078000      4.996172000      1.325428000
H        2.829301000      5.785613000      1.182789000
C        1.015386000      4.882210000      0.456275000
H        0.900351000      5.586785000     -0.362182000
C        0.069503000      3.864874000      0.603878000
C        1.516117000      2.070071000      3.692905000
H        0.896804000      2.301066000      4.568950000
H        2.556731000      2.086304000      4.030593000
H        1.271768000      1.052604000      3.373866000
C       -1.082200000      3.737777000     -0.358812000
H       -2.036179000      3.587847000      0.157748000
H       -0.941166000      2.876353000     -1.019045000
H       -1.164481000      4.637306000     -0.974993000
C       -1.872549000     -2.552725000      0.732232000
C       -2.418278000     -3.948105000      0.621013000
H       -1.998731000     -4.463957000     -0.242091000
H       -3.508167000     -3.908598000      0.511164000
H       -2.199253000     -4.532376000      1.521900000
C       -0.236109000     -2.844124000     -0.949747000
C       -0.333928000     -2.565434000     -2.327550000
C        0.417896000     -3.344158000     -3.209618000
H        0.329858000     -3.158084000     -4.276171000
C        1.275484000     -4.341030000     -2.745014000
H        1.860915000     -4.927659000     -3.446339000
C        1.392284000     -4.570895000     -1.377369000
H        2.084794000     -5.322257000     -1.009175000
C        0.634820000     -3.839685000     -0.455152000
C       -1.237696000     -1.476732000     -2.842527000
H       -2.253745000     -1.560066000     -2.444067000
H       -1.296985000     -1.515979000     -3.933886000
H       -0.861333000     -0.489932000     -2.552624000
C        0.795590000     -4.136171000      1.018209000
H        0.535858000     -3.281607000      1.647995000
H        1.828605000     -4.418983000      1.239568000
H        0.163154000     -4.977157000      1.329613000
C        1.766297000      1.378123000     -1.331680000
C        2.723267000      1.749432000     -0.362586000
H        2.459624000      1.684405000      0.685832000
C        3.967103000      2.232288000     -0.738280000
H        4.696536000      2.539610000      0.004888000
C        4.302067000      2.363874000     -2.096749000
C        3.355693000      2.018503000     -3.070500000
H        3.580837000      2.122146000     -4.125396000
C        2.103526000      1.535695000     -2.686337000
H        1.368457000      1.260862000     -3.436624000
C        5.930379000      3.011350000     -3.713505000
H        5.912595000      2.058716000     -4.259131000
H        6.949961000      3.398324000     -3.694306000
H        5.276572000      3.731057000     -4.222710000
C       -3.463160000      0.670927000     -0.997882000
C       -3.814263000      1.005647000     -2.330361000
H       -3.015312000      1.279123000     -3.011648000
C       -5.133002000      0.977419000     -2.758783000
H       -5.365412000      1.233418000     -3.785489000
C       -6.152865000      0.621320000     -1.857986000
C       -5.824105000      0.300385000     -0.524789000
H       -6.632812000      0.043997000      0.152057000
C       -4.510642000      0.322945000     -0.100942000
H       -4.268570000      0.093214000      0.929355000
C       -7.874829000      0.889190000     -3.490427000
H       -7.609145000      1.922952000     -3.741545000
H       -8.959079000      0.777373000     -3.503563000
H       -7.426493000      0.206373000     -4.222112000
C        4.220559000     -2.771108000      0.191265000
C        3.765572000     -1.543927000     -0.588753000
H        4.381402000     -0.677643000     -0.316227000
C        2.187647000     -1.088838000      1.133520000
C        3.333211000     -1.513615000      2.042900000
C        3.762922000     -1.731346000     -2.086041000
H        3.433218000     -0.808827000     -2.566897000
H        4.779145000     -1.967413000     -2.411376000
H        3.105363000     -2.553867000     -2.368458000
O        3.926162000     -2.721297000      1.522428000
O        2.399574000     -1.236256000     -0.160234000
O        4.771411000     -3.727669000     -0.280935000
O        1.124828000     -0.649629000      1.557128000
C        2.906959000     -1.787721000      3.471686000
H        3.771979000     -2.123160000      4.048381000
H        2.506039000     -0.878371000      3.923970000
H        2.139417000     -2.564955000      3.499433000
H        4.083716000     -0.708972000      2.017826000
106
3aox   E = -2633.9288359
Fe       0.937846000      0.375303000      0.648254000
O        0.824901000     -0.760748000     -0.832738000
O       -1.989983000     -0.195958000      0.850319000
O        3.412919000     -4.660305000     -3.669979000
O       -6.052352000     -2.599628000     -2.044638000
N        2.951484000      0.233249000      1.392474000
N        2.116855000      2.029661000     -0.314007000
N        0.954520000     -1.217670000      2.244234000
C        3.891202000      1.029600000      0.865980000
C        5.241853000      0.839412000      1.173049000
H        6.002564000      1.484968000      0.751671000
C        5.589197000     -0.203939000      2.031486000
H        6.630597000     -0.377377000      2.282488000
C        4.594998000     -1.021528000      2.570099000
H        4.850012000     -1.832201000      3.241512000
C        3.264555000     -0.769725000      2.224355000
C        2.093886000     -1.531700000      2.749187000
C        2.320219000     -2.558150000      3.819945000
H        1.379740000     -3.026020000      4.109526000
H        2.777700000     -2.100819000      4.704922000
H        3.005144000     -3.334785000      3.459437000
C       -0.263617000     -1.735775000      2.790579000
C       -0.770629000     -1.114487000      3.945450000
C       -1.990701000     -1.573867000      4.449658000
H       -2.399200000     -1.107114000      5.341608000
C       -2.678938000     -2.612611000      3.825180000
H       -3.623005000     -2.961319000      4.232544000
C       -2.156638000     -3.199706000      2.675159000
H       -2.699545000     -3.997306000      2.176752000
C       -0.946098000     -2.765429000      2.127812000
C       -0.045389000      0.039159000      4.592118000
H        0.919593000     -0.259342000      5.021501000
H       -0.643626000      0.461718000      5.403223000
H        0.144045000      0.832878000      3.861099000
C       -0.433539000     -3.345245000      0.837649000
H        0.652700000     -3.482794000      0.837278000
H       -0.674475000     -2.670520000      0.010453000
H       -0.901168000     -4.311943000      0.632277000
C        3.373740000      2.087152000     -0.051075000
C        4.331366000      3.113411000     -0.581914000
H        3.804851000      3.866539000     -1.167321000
H        5.085881000      2.638795000     -1.220955000
H        4.859591000      3.605172000      0.242669000
C        1.512337000      2.987429000     -1.195307000
C        1.589743000      2.767754000     -2.581228000
C        1.016407000      3.724701000     -3.423550000
H        1.069467000      3.576855000     -4.498541000
C        0.375634000      4.847462000     -2.902077000
H       -0.075831000      5.575066000     -3.569093000
C        0.294322000      5.026305000     -1.523137000
H       -0.233435000      5.881932000     -1.115922000
C        0.863831000      4.103241000     -0.639837000
C        2.267220000      1.542775000     -3.142165000
H        3.342064000      1.521412000     -2.918693000
H        2.161283000      1.509569000     -4.229593000
H        1.832913000      0.628842000     -2.727999000
C        0.804974000      4.316418000      0.850676000
H        0.328588000      3.464467000      1.343853000
H        0.227551000      5.213905000      1.084344000
H        1.808049000      4.440240000      1.281303000
C       -2.997588000     -0.750600000      0.078696000
C       -4.185083000     -1.146869000      0.701457000
H       -4.301860000     -0.979546000      1.766836000
C       -5.184847000     -1.766399000     -0.037009000
H       -6.113867000     -2.081840000      0.425978000
C       -5.011382000     -1.994869000     -1.410897000
C       -3.816428000     -1.606723000     -2.031489000
H       -3.658710000     -1.778105000     -3.089781000
C       -2.809369000     -0.993907000     -1.281107000
H       -1.879814000     -0.685966000     -1.742960000
C       -5.941775000     -2.835203000     -3.439239000
H       -5.811077000     -1.897606000     -3.995076000
H       -6.878834000     -3.306005000     -3.738940000
H       -5.106442000     -3.510476000     -3.667394000
C        1.444874000     -1.692971000     -1.516161000
C        0.733017000     -2.429977000     -2.494362000
H       -0.316880000     -2.201958000     -2.641815000
C        1.351503000     -3.427150000     -3.230473000
H        0.780216000     -3.978080000     -3.967519000
C        2.712482000     -3.715667000     -3.012928000
C        3.436275000     -2.985644000     -2.044438000
H        4.484579000     -3.226952000     -1.902627000
C        2.817885000     -1.996014000     -1.310581000
H        3.374721000     -1.429851000     -0.572691000
C        2.753804000     -5.437953000     -4.668676000
H        1.925221000     -6.010955000     -4.236849000
H        3.509299000     -6.121166000     -5.055851000
H        2.381834000     -4.801582000     -5.479799000
C       -2.777301000      3.646471000     -0.283297000
C       -2.744878000      2.375498000     -1.128687000
H       -3.691362000      1.832363000     -0.997204000
C       -1.708042000      1.213511000      0.729232000
C       -2.793190000      2.024147000      1.465580000
C       -2.512181000      2.633062000     -2.600127000
H       -2.536475000      1.684581000     -3.144276000
H       -3.296026000      3.288741000     -2.987331000
H       -1.547406000      3.115774000     -2.755114000
O       -2.718729000      3.407547000      1.052006000
O       -1.658054000      1.571773000     -0.634406000
O       -2.811457000      4.773656000     -0.709718000
O       -0.478624000      1.379450000      1.276198000
C       -2.658529000      1.986945000      2.971893000
H       -3.479151000      2.543387000      3.432659000
H       -2.689356000      0.949748000      3.315002000
H       -1.709357000      2.432597000      3.275588000
H       -3.769727000      1.624355000      1.169342000
106
4aox  E = -2633.9356514
Fe      -0.707902000      0.107383000     -0.790911000
O       -1.455702000     -0.560244000      0.823257000
O        2.983938000      0.889926000     -0.892666000
O       -5.777375000     -2.663718000      3.416825000
O        7.964293000      0.180460000      1.441170000
N       -2.278167000     -0.421740000     -2.205820000
N       -2.179427000      1.849477000     -0.913469000
N       -0.130208000     -1.844892000     -1.763796000
C       -3.367136000      0.353688000     -2.287399000
C       -4.496556000     -0.068124000     -2.996092000
H       -5.376581000      0.559768000     -3.060046000
C       -4.466486000     -1.315667000     -3.618067000
H       -5.329469000     -1.668350000     -4.173483000
C       -3.321958000     -2.107913000     -3.525841000
H       -3.281141000     -3.078292000     -4.005102000
C       -2.232895000     -1.623384000     -2.795609000
C       -0.960503000     -2.372523000     -2.590258000
C       -0.746677000     -3.653948000     -3.342036000
H        0.254003000     -4.045594000     -3.161739000
H       -0.880132000     -3.493764000     -4.417738000
H       -1.479025000     -4.407329000     -3.027439000
C        1.129025000     -2.473386000     -1.499084000
C        2.246949000     -2.069395000     -2.246435000
C        3.469007000     -2.684031000     -1.959587000
H        4.349827000     -2.384237000     -2.519034000
C        3.571844000     -3.650869000     -0.960672000
H        4.533063000     -4.108495000     -0.747666000
C        2.444797000     -4.022788000     -0.229589000
H        2.522265000     -4.778422000      0.547460000
C        1.198049000     -3.444143000     -0.489455000
C        2.120418000     -1.025864000     -3.325905000
H        1.454623000     -1.358181000     -4.133735000
H        3.096808000     -0.810740000     -3.766571000
H        1.724045000     -0.091365000     -2.917955000
C       -0.038499000     -3.864680000      0.263984000
H       -0.688752000     -4.501867000     -0.351154000
H       -0.631100000     -3.000097000      0.574111000
H        0.226193000     -4.438267000      1.156130000
C       -3.250292000      1.671892000     -1.600523000
C       -4.350227000      2.677481000     -1.782896000
H       -4.127499000      3.596960000     -1.242984000
H       -5.298047000      2.271346000     -1.410023000
H       -4.487142000      2.912801000     -2.844753000
C       -1.887982000      3.137384000     -0.356817000
C       -2.159316000      3.403470000      0.992091000
C       -1.846336000      4.680197000      1.475123000
H       -2.052290000      4.906895000      2.517291000
C       -1.286519000      5.648783000      0.648430000
H       -1.055786000      6.633420000      1.043170000
C       -1.018458000      5.352360000     -0.687798000
H       -0.567500000      6.100784000     -1.333187000
C       -1.303716000      4.090705000     -1.213883000
C       -2.755811000      2.369527000      1.911087000
H       -3.369037000      1.639038000      1.377157000
H       -3.380911000      2.847886000      2.671378000
H       -1.964012000      1.823646000      2.434302000
C       -0.945077000      3.739737000     -2.636649000
H       -0.258136000      2.885357000     -2.654152000
H       -0.452974000      4.583745000     -3.126745000
H       -1.822416000      3.476747000     -3.241228000
C        4.200520000      0.672027000     -0.253361000
C        5.183658000      1.661995000     -0.351384000
H        4.960634000      2.578513000     -0.887858000
C        6.432459000      1.464711000      0.222558000
H        7.207812000      2.220417000      0.155202000
C        6.716263000      0.272957000      0.907292000
C        5.734974000     -0.722189000      0.993472000
H        5.933853000     -1.659069000      1.500176000
C        4.483218000     -0.523243000      0.404273000
H        3.733879000     -1.301261000      0.438772000
C        8.308038000     -1.008770000      2.134088000
H        7.654870000     -1.170707000      3.001665000
H        9.334833000     -0.870946000      2.475146000
H        8.257976000     -1.885619000      1.475279000
C       -2.485628000     -1.061488000      1.445340000
C       -2.519678000     -1.048566000      2.868120000
H       -1.685045000     -0.594237000      3.390793000
C       -3.599650000     -1.569501000      3.556656000
H       -3.605209000     -1.536911000      4.639367000
C       -4.681815000     -2.130675000      2.848406000
C       -4.658216000     -2.158482000      1.433891000
H       -5.502305000     -2.605778000      0.919373000
C       -3.587585000     -1.634629000      0.745504000
H       -3.562230000     -1.666752000     -0.337007000
C       -5.880446000     -2.681575000      4.841847000
H       -5.066879000     -3.266067000      5.285456000
H       -6.836409000     -3.156412000      5.060622000
H       -5.871430000     -1.663843000      5.247480000
C        0.769824000      0.977274000      2.555571000
C        1.667064000     -0.147566000      2.049472000
H        2.706819000      0.084023000      2.318778000
C        1.813785000      1.031224000     -0.107063000
C        1.976150000      2.190842000      0.900449000
C        1.298561000     -1.505411000      2.607845000
H        1.971289000     -2.263113000      2.198548000
H        1.387821000     -1.493103000      3.696975000
H        0.272463000     -1.759831000      2.342878000
O        0.892676000      2.127904000      1.866274000
O        1.550441000     -0.192700000      0.617521000
O       -0.022295000      0.883317000      3.467658000
O        0.784766000      1.212282000     -0.963623000
C        1.941617000      3.556232000      0.255793000
H        2.049044000      4.331774000      1.018660000
H        2.764200000      3.643304000     -0.458442000
H        1.000202000      3.701078000     -0.269689000
H        2.917963000      2.056505000      1.441186000
106
TS5aox  E = -2633.9204662  Imaginary frequency = 235.14i
Fe      -0.537064000      0.036573000     -0.452610000
O       -1.739528000     -0.636374000      0.882239000
O        2.948704000      0.515448000     -1.167306000
O       -6.511578000     -2.650709000      2.626926000
O        7.693557000     -0.242899000      1.585920000
N       -1.927659000     -0.495500000     -2.084347000
N       -1.960764000      1.836943000     -0.852015000
N        0.086346000     -1.994891000     -1.314087000
C       -2.970355000      0.305855000     -2.335938000
C       -4.004750000     -0.103069000     -3.186029000
H       -4.844715000      0.549462000     -3.388228000
C       -3.931928000     -1.365694000     -3.769223000
H       -4.718922000     -1.706702000     -4.434027000
C       -2.840272000     -2.188770000     -3.494459000
H       -2.765636000     -3.172626000     -3.940453000
C       -1.849219000     -1.717195000     -2.627917000
C       -0.656275000     -2.513243000     -2.226029000
C       -0.426847000     -3.842298000     -2.887819000
H        0.464068000     -4.327047000     -2.490673000
H       -0.310819000     -3.719447000     -3.970619000
H       -1.288314000     -4.499514000     -2.721370000
C        1.298983000     -2.640394000     -0.917349000
C        2.424064000     -2.554318000     -1.756353000
C        3.599821000     -3.180540000     -1.329579000
H        4.485061000     -3.112149000     -1.954842000
C        3.652060000     -3.870152000     -0.120920000
H        4.576402000     -4.345430000      0.192451000
C        2.520084000     -3.940205000      0.689989000
H        2.553842000     -4.486162000      1.628814000
C        1.322788000     -3.327242000      0.308047000
C        2.371660000     -1.824478000     -3.075787000
H        1.900741000     -2.436940000     -3.856651000
H        3.382485000     -1.587254000     -3.416927000
H        1.819122000     -0.885962000     -2.993539000
C        0.076545000     -3.447913000      1.145104000
H       -0.691015000     -4.045405000      0.635083000
H       -0.364117000     -2.469553000      1.346621000
H        0.294610000     -3.936054000      2.098954000
C       -2.921327000      1.643319000     -1.682981000
C       -3.971270000      2.654410000     -2.050361000
H       -3.816710000      3.585914000     -1.506975000
H       -4.966938000      2.265641000     -1.805946000
H       -3.954141000      2.864402000     -3.125723000
C       -1.722511000      3.144132000     -0.319689000
C       -2.078512000      3.416658000      1.009386000
C       -1.771401000      4.678483000      1.524256000
H       -2.027367000      4.897518000      2.556089000
C       -1.133997000      5.635958000      0.741534000
H       -0.892748000      6.608014000      1.160485000
C       -0.808886000      5.347328000     -0.582494000
H       -0.319439000      6.097114000     -1.198063000
C       -1.099810000      4.101501000     -1.144262000
C       -2.784829000      2.383578000      1.844644000
H       -2.169851000      1.489453000      1.956298000
H       -3.733852000      2.069783000      1.390938000
H       -2.994734000      2.773204000      2.843249000
C       -0.745557000      3.801680000     -2.580639000
H       -0.185963000      2.865313000     -2.661202000
H       -0.134188000      4.607552000     -2.996653000
H       -1.636346000      3.720046000     -3.217060000
C        4.115984000      0.335628000     -0.411643000
C        5.262690000      1.043606000     -0.771913000
H        5.222678000      1.751793000     -1.593049000
C        6.446332000      0.825172000     -0.079079000
H        7.353598000      1.362007000     -0.333857000
C        6.490785000     -0.107126000      0.970357000
C        5.336688000     -0.827097000      1.307249000
H        5.350692000     -1.568811000      2.096371000
C        4.148992000     -0.608703000      0.606142000
H        3.257106000     -1.177922000      0.831143000
C        7.801727000     -1.178123000      2.649125000
H        7.126022000     -0.923664000      3.475779000
H        8.834573000     -1.120074000      2.994053000
H        7.588491000     -2.199015000      2.306813000
C       -2.875253000     -1.116209000      1.301223000
C       -3.233644000     -0.989168000      2.672554000
H       -2.544792000     -0.480441000      3.337630000
C       -4.433412000     -1.482854000      3.151078000
H       -4.679346000     -1.363876000      4.199184000
C       -5.322241000     -2.133942000      2.271855000
C       -4.978007000     -2.280314000      0.908021000
H       -5.677823000     -2.796893000      0.259415000
C       -3.785664000     -1.784748000      0.431003000
H       -3.519331000     -1.911900000     -0.610187000
C       -6.931460000     -2.553736000      3.989012000
H       -6.232267000     -3.075386000      4.651960000
H       -7.907108000     -3.037027000      4.030238000
H       -7.024648000     -1.506061000      4.296156000
C        0.823425000      1.952005000      2.115651000
C        1.379035000      0.533509000      2.007996000
H        2.466503000      0.584424000      2.172124000
C        1.881090000      1.197912000     -0.678880000
C        2.219718000      2.408466000      0.202964000
C        0.791355000     -0.404864000      3.048925000
H        1.257419000     -1.389086000      2.951842000
H        0.979423000     -0.015802000      4.053210000
H       -0.284590000     -0.506898000      2.907420000
O        1.131049000      2.767494000      1.068963000
O        1.158005000      0.086823000      0.681428000
O        0.104929000      2.350003000      2.999820000
O        0.864978000      1.195759000     -1.439677000
C        2.523529000      3.625008000     -0.659647000
H        2.749051000      4.477839000     -0.014695000
H        3.386540000      3.426590000     -1.301067000
H        1.662683000      3.869051000     -1.281990000
H        3.092334000      2.165991000      0.813223000
106
6aox E = -2633.9448334
Fe       0.421349000     -0.936065000      0.488971000
O        0.766466000      0.713454000     -0.447883000
O       -3.321708000      0.755745000     -2.724580000
O        5.552367000      3.175940000     -1.682074000
O       -2.651268000      5.885442000     -0.746768000
N        2.473406000     -0.909126000      1.073145000
N        0.507896000     -0.087241000      2.525363000
N        1.504216000     -2.055148000     -1.025679000
C        2.812971000     -0.205588000      2.160766000
C        4.127824000      0.214742000      2.359249000
H        4.408170000      0.763552000      3.250474000
C        5.068080000     -0.052409000      1.360547000
H        6.092967000      0.284044000      1.474863000
C        4.684080000     -0.736175000      0.208617000
H        5.394482000     -0.922237000     -0.587264000
C        3.355610000     -1.154931000      0.093559000
C        2.783841000     -1.917397000     -1.050426000
C        3.692862000     -2.471704000     -2.103144000
H        3.125130000     -3.030055000     -2.848105000
H        4.451239000     -3.128663000     -1.662831000
H        4.216974000     -1.646044000     -2.599312000
C        0.769340000     -2.956497000     -1.852782000
C        0.840486000     -4.328902000     -1.528162000
C        0.042957000     -5.213431000     -2.255276000
H        0.083365000     -6.272643000     -2.018013000
C       -0.821409000     -4.752359000     -3.248463000
H       -1.447534000     -5.453449000     -3.791517000
C       -0.897957000     -3.390972000     -3.526051000
H       -1.592171000     -3.023671000     -4.274801000
C       -0.104917000     -2.464873000     -2.838025000
C        1.680562000     -4.818018000     -0.375019000
H        2.754669000     -4.662986000     -0.533621000
H        1.528485000     -5.889452000     -0.221482000
H        1.397509000     -4.295622000      0.546097000
C       -0.182443000     -1.002361000     -3.189501000
H        0.583057000     -0.739733000     -3.932723000
H       -0.025847000     -0.360635000     -2.321013000
H       -1.157499000     -0.766028000     -3.620677000
C        1.662626000      0.111620000      3.052139000
C        1.902763000      0.645552000      4.431530000
H        0.958460000      0.819762000      4.948646000
H        2.454372000      1.591657000      4.378558000
H        2.510280000     -0.054616000      5.016020000
C       -0.735744000      0.056890000      3.206228000
C       -1.547548000      1.159524000      2.884136000
C       -2.828334000      1.210917000      3.441744000
H       -3.467381000      2.058383000      3.210040000
C       -3.285329000      0.199412000      4.285354000
H       -4.284763000      0.252678000      4.705932000
C       -2.457558000     -0.878918000      4.593386000
H       -2.812729000     -1.666142000      5.252177000
C       -1.167559000     -0.976230000      4.060462000
C       -1.040106000      2.253805000      1.983361000
H       -0.243798000      2.831113000      2.473422000
H       -1.842970000      2.948379000      1.725285000
H       -0.624733000      1.852332000      1.055303000
C       -0.291994000     -2.168884000      4.351988000
H        0.018649000     -2.652208000      3.419052000
H       -0.830660000     -2.899487000      4.960951000
H        0.613952000     -1.890852000      4.904614000
C       -3.144940000      2.034030000     -2.166832000
C       -4.186202000      2.959005000     -2.235347000
H       -5.133146000      2.675188000     -2.683195000
C       -3.986499000      4.243162000     -1.744405000
H       -4.774140000      4.987694000     -1.783276000
C       -2.744423000      4.607266000     -1.199054000
C       -1.704150000      3.669796000     -1.151908000
H       -0.733091000      3.926199000     -0.746574000
C       -1.907510000      2.376740000     -1.638225000
H       -1.110074000      1.645569000     -1.583258000
C       -1.406191000      6.319285000     -0.221582000
H       -1.120261000      5.736335000      0.664379000
H       -1.548568000      7.362636000      0.062124000
H       -0.608940000      6.249764000     -0.972478000
C        1.896008000      1.361398000     -0.747753000
C        2.465433000      2.279336000      0.152265000
H        1.938984000      2.493165000      1.077133000
C        3.678135000      2.909981000     -0.126232000
H        4.085139000      3.612942000      0.591547000
C        4.354269000      2.635698000     -1.323029000
C        3.776804000      1.752848000     -2.247853000
H        4.293431000      1.579619000     -3.186839000
C        2.569259000      1.128479000     -1.969597000
H        2.121789000      0.458213000     -2.693081000
C        6.143014000      4.128048000     -0.812207000
H        5.491862000      4.999981000     -0.670002000
H        7.069359000      4.442429000     -1.294274000
H        6.374623000      3.687926000      0.167672000
C       -2.395105000     -1.320693000      0.410726000
C       -1.859239000     -2.585261000      1.057037000
H       -2.275250000     -2.643300000      2.075485000
C       -3.585878000     -0.323104000     -1.955276000
C       -4.132214000     -0.079107000     -0.536957000
C       -2.309246000     -3.812605000      0.249774000
H       -1.845438000     -4.702184000      0.683036000
H       -3.397171000     -3.917553000      0.284937000
H       -1.995525000     -3.722113000     -0.792348000
O       -3.696467000     -1.202181000      0.282961000
O       -0.472411000     -2.465411000      1.104687000
O       -1.613517000     -0.458224000     -0.013694000
O       -3.455365000     -1.434872000     -2.403418000
C       -5.651393000     -0.085612000     -0.524288000
H       -6.016360000     -0.001167000      0.502921000
H       -6.026794000      0.766120000     -1.098378000
H       -6.031917000     -1.009504000     -0.967657000
H       -3.724994000      0.834209000     -0.105411000
106
7aox  E = -2633.9448167
Fe       0.144023000     -1.006593000      0.527189000
O        0.939362000      0.432136000     -0.480210000
O       -3.002760000      1.608823000     -2.703617000
O        6.208386000      1.323479000     -1.870841000
O       -0.789592000      6.367765000     -0.934136000
N        2.125509000     -1.569687000      1.082965000
N        0.527520000     -0.152098000      2.526682000
N        0.809624000     -2.447524000     -0.955439000
C        2.684508000     -0.961874000      2.137105000
C        4.069272000     -0.944311000      2.301449000
H        4.521130000     -0.473287000      3.166326000
C        4.863672000     -1.512725000      1.302114000
H        5.944680000     -1.492056000      1.389562000
C        4.266513000     -2.090698000      0.183502000
H        4.870371000     -2.506618000     -0.613418000
C        2.871255000     -2.099742000      0.102526000
C        2.071637000     -2.696674000     -1.002601000
C        2.749587000     -3.531573000     -2.044302000
H        2.024034000     -3.919764000     -2.759799000
H        3.288233000     -4.369756000     -1.588286000
H        3.483834000     -2.916912000     -2.578758000
C       -0.179080000     -3.117827000     -1.736329000
C       -0.510353000     -4.437107000     -1.357283000
C       -1.550757000     -5.069874000     -2.038675000
H       -1.820565000     -6.084252000     -1.759228000
C       -2.262297000     -4.408141000     -3.039662000
H       -3.080333000     -4.910318000     -3.546716000
C       -1.938591000     -3.095987000     -3.370943000
H       -2.510061000     -2.565573000     -4.125635000
C       -0.891155000     -2.423559000     -2.730091000
C        0.173504000     -5.112504000     -0.195035000
H        1.241431000     -5.288807000     -0.372086000
H       -0.285377000     -6.084441000      0.003568000
H        0.078957000     -4.497307000      0.707231000
C       -0.540932000     -1.016674000     -3.138233000
H        0.250303000     -1.017944000     -3.900653000
H       -0.181488000     -0.421101000     -2.297568000
H       -1.412388000     -0.516909000     -3.566311000
C        1.701628000     -0.287573000      3.030259000
C        2.122459000      0.196663000      4.384465000
H        1.284684000      0.659234000      4.907551000
H        2.927103000      0.935085000      4.287091000
H        2.510734000     -0.632110000      4.987196000
C       -0.601189000      0.375977000      3.218108000
C       -1.060338000      1.657281000      2.863278000
C       -2.254370000      2.103705000      3.436863000
H       -2.621219000      3.093618000      3.180390000
C       -2.967073000      1.301829000      4.327235000
H       -3.895294000      1.662261000      4.759774000
C       -2.486141000      0.038217000      4.666340000
H       -3.040529000     -0.586038000      5.361210000
C       -1.296179000     -0.453842000      4.119207000
C       -0.275936000      2.521439000      1.912335000
H        0.664992000      2.857964000      2.369514000
H       -0.846462000      3.410731000      1.634327000
H       -0.016814000      1.982483000      0.997274000
C       -0.803426000     -1.841213000      4.445300000
H       -0.669809000     -2.424731000      3.527640000
H       -1.519080000     -2.360482000      5.087929000
H        0.156459000     -1.824305000      4.976129000
C       -2.440428000      2.794157000     -2.198432000
C       -3.161692000      3.984384000     -2.286488000
H       -4.161509000      3.981033000     -2.708611000
C       -2.577261000      5.166037000     -1.848139000
H       -3.109221000      6.109549000     -1.903458000
C       -1.269415000      5.161402000     -1.336040000
C       -0.553255000      3.958950000     -1.269065000
H        0.460256000      3.927654000     -0.888487000
C       -1.143688000      2.770096000     -1.702466000
H       -0.597902000      1.837034000     -1.631701000
C        0.540831000      6.427716000     -0.443560000
H        0.662443000      5.814749000      0.459774000
H        0.721994000      7.474637000     -0.197714000
H        1.262506000      6.099831000     -1.202507000
C        2.202561000      0.705658000     -0.819414000
C        3.039016000      1.443513000      0.036625000
H        2.621300000      1.834738000      0.958958000
C        4.376936000      1.676999000     -0.281783000
H        4.990455000      2.251619000      0.402636000
C        4.913159000      1.174581000     -1.475425000
C        4.078843000      0.471543000     -2.357410000
H        4.498845000      0.121457000     -3.295301000
C        2.747695000      0.242543000     -2.039604000
H        2.105162000     -0.289260000     -2.730493000
C        7.074298000      2.087953000     -1.047557000
H        6.712597000      3.117632000     -0.931815000
H        8.040121000      2.097974000     -1.553943000
H        7.189813000      1.633049000     -0.053972000
C       -2.661132000     -0.539556000      0.499156000
C       -2.508875000     -1.882777000      1.189519000
H       -2.899736000     -1.779700000      2.214301000
C       -3.559454000      0.684986000     -1.889789000
C       -3.975232000      1.128500000     -0.475637000
C       -3.321018000     -2.948069000      0.436987000
H       -3.130650000     -3.920069000      0.898660000
H       -4.390137000     -2.724572000      0.490520000
H       -3.019923000     -2.989609000     -0.611932000
O       -3.871539000     -0.044148000      0.383390000
O       -1.148066000     -2.178577000      1.215760000
O       -1.669580000      0.035638000      0.029310000
O       -3.777411000     -0.429241000     -2.295847000
C       -5.427910000      1.572178000     -0.443987000
H       -5.727384000      1.796640000      0.583338000
H       -5.548872000      2.476179000     -1.047406000
H       -6.074359000      0.787201000     -0.845048000
H       -3.306428000      1.894823000     -0.086275000
124
TS8aox  E = -3168.3152396  Imaginary frequency = 119.49i
Fe      -0.669127000      0.481500000     -0.216843000
O        1.219302000      0.664131000      0.287152000
O        2.410562000     -2.704081000      3.652697000
O        5.529617000      3.929689000     -0.681902000
O        6.008336000     -2.314466000     -0.539421000
N       -0.078291000      2.050222000     -1.591778000
N       -0.076132000     -0.524943000     -2.230901000
N       -0.860481000      2.535333000      0.910415000
C        0.306587000      1.726442000     -2.832678000
C        0.830161000      2.691651000     -3.700071000
H        1.106118000      2.432843000     -4.714346000
C        1.012747000      3.988531000     -3.227682000
H        1.423548000      4.755131000     -3.876408000
C        0.686168000      4.286656000     -1.908303000
H        0.852292000      5.280082000     -1.512242000
C        0.132436000      3.281660000     -1.106389000
C       -0.261603000      3.507141000      0.309114000
C        0.108435000      4.822937000      0.936380000
H       -0.128203000      4.824890000      2.000139000
H       -0.414402000      5.659603000      0.461740000
H        1.184506000      4.985190000      0.811664000
C       -1.488763000      2.727279000      2.177639000
C       -2.568943000      3.640304000      2.276022000
C       -3.266250000      3.715297000      3.487139000
H       -4.108188000      4.398005000      3.561002000
C       -2.898452000      2.944603000      4.584140000
H       -3.451980000      3.018619000      5.515059000
C       -1.808090000      2.085478000      4.482193000
H       -1.497734000      1.497601000      5.341540000
C       -1.089975000      1.955524000      3.290907000
C       -3.010427000      4.548636000      1.150469000
H       -2.558962000      5.543335000      1.249975000
H       -4.094137000      4.690297000      1.181865000
H       -2.756122000      4.163149000      0.161033000
C        0.129845000      1.070319000      3.281635000
H        1.009259000      1.639568000      3.614090000
H        0.370543000      0.674616000      2.297251000
H        0.018896000      0.235341000      3.978374000
C        0.221784000      0.283479000     -3.185427000
C        0.568839000     -0.131490000     -4.588176000
H        0.557400000     -1.216429000     -4.685979000
H        1.568747000      0.231992000     -4.850574000
H       -0.137716000      0.296662000     -5.307670000
C       -0.254006000     -1.923037000     -2.451187000
C        0.682225000     -2.808465000     -1.876842000
C        0.445251000     -4.179600000     -1.986768000
H        1.163073000     -4.871622000     -1.554458000
C       -0.673552000     -4.663645000     -2.664525000
H       -0.845271000     -5.733195000     -2.739933000
C       -1.553336000     -3.772265000     -3.270580000
H       -2.406332000     -4.148643000     -3.827607000
C       -1.364493000     -2.387281000     -3.186501000
C        1.957050000     -2.298639000     -1.259937000
H        2.663508000     -1.982912000     -2.040872000
H        2.456076000     -3.082702000     -0.684242000
H        1.787610000     -1.446233000     -0.604070000
C       -2.314226000     -1.459180000     -3.903553000
H       -2.417909000     -0.499942000     -3.394696000
H       -3.307554000     -1.908410000     -3.979099000
H       -1.975392000     -1.273618000     -4.931201000
C        3.270202000     -2.613505000      2.547177000
C        4.032379000     -3.715409000      2.160898000
H        3.927277000     -4.658374000      2.687154000
C        4.939935000     -3.581243000      1.116295000
H        5.548851000     -4.418207000      0.792115000
C        5.097903000     -2.344373000      0.470951000
C        4.339438000     -1.241704000      0.881606000
H        4.447052000     -0.277200000      0.404501000
C        3.417977000     -1.383271000      1.919091000
H        2.820300000     -0.537548000      2.239268000
C        6.201302000     -1.085028000     -1.219781000
H        5.274744000     -0.744849000     -1.700655000
H        6.959618000     -1.279491000     -1.979439000
H        6.556293000     -0.299769000     -0.539699000
C        2.257781000      1.427249000      0.029395000
C        2.978778000      1.311534000     -1.182737000
H        2.677025000      0.547556000     -1.888605000
C        4.074069000      2.123280000     -1.455128000
H        4.606164000      2.001720000     -2.391465000
C        4.485130000      3.084479000     -0.515716000
C        3.790432000      3.200916000      0.703689000
H        4.138503000      3.934288000      1.424000000
C        2.703605000      2.389466000      0.973304000
H        2.173326000      2.474878000      1.914070000
C        6.307359000      3.824646000     -1.867988000
H        6.763005000      2.830517000     -1.956415000
H        7.090797000      4.577203000     -1.778455000
H        5.702762000      4.029960000     -2.760442000
C       -1.013957000     -2.004860000      1.440740000
C       -2.374712000     -1.367544000      1.600107000
H       -3.072639000     -2.057605000      1.102994000
C        1.065523000     -2.743014000      3.477474000
C        0.550841000     -3.550145000      2.274526000
C       -2.788950000     -1.234086000      3.069646000
H       -3.771923000     -0.756889000      3.115131000
H       -2.838856000     -2.215422000      3.548018000
H       -2.082242000     -0.613780000      3.619422000
O       -0.826853000     -3.144853000      2.083341000
O       -2.347177000     -0.141776000      0.929414000
O       -0.141069000     -1.471920000      0.760274000
O        0.326901000     -2.247666000      4.289341000
C        0.547282000     -5.042742000      2.571101000
H        0.126051000     -5.584761000      1.719890000
H        1.569274000     -5.391865000      2.737742000
H       -0.049086000     -5.255519000      3.462446000
H        1.120375000     -3.321563000      1.375414000
C       -5.775991000     -1.147001000     -1.556533000
C       -4.707762000     -2.040741000     -0.924669000
H       -4.932075000     -2.140125000      0.145897000
C       -3.337436000     -0.068762000     -0.726292000
C       -4.667502000      0.482714000     -0.209765000
C       -4.623080000     -3.409169000     -1.562409000
H       -3.781739000     -3.966886000     -1.143666000
H       -5.551541000     -3.952746000     -1.372678000
H       -4.495195000     -3.325027000     -2.642484000
O       -5.672962000      0.158284000     -1.207454000
O       -3.417626000     -1.382610000     -1.075955000
O       -6.630708000     -1.536047000     -2.308010000
O       -2.490238000      0.645388000     -1.329101000
C       -4.669546000      1.972345000     -0.004120000
H       -5.674546000      2.308920000      0.263311000
H       -3.985282000      2.201620000      0.811575000
H       -4.341816000      2.486016000     -0.910248000
H       -4.926869000     -0.027918000      0.722879000
124
9aox  E = -3168.3432416
Fe      -0.582515000      0.754620000     -0.196289000
O        1.327588000      0.704487000      0.063708000
O        2.030834000     -1.832256000      3.895680000
O        5.724596000      3.367953000     -1.921245000
O        5.975330000     -3.130188000      0.232485000
N       -0.103559000      2.491277000     -1.349121000
N       -0.125646000      0.034187000     -2.306723000
N       -0.824029000      2.518486000      1.173185000
C        0.469069000      2.305266000     -2.547329000
C        1.114038000      3.359206000     -3.204578000
H        1.572302000      3.206029000     -4.173074000
C        1.170778000      4.603584000     -2.584828000
H        1.664338000      5.436360000     -3.074315000
C        0.610913000      4.765220000     -1.317947000
H        0.672659000      5.717187000     -0.805791000
C       -0.000279000      3.665887000     -0.711969000
C       -0.506492000      3.667078000      0.684132000
C       -0.554500000      4.968424000      1.431808000
H       -0.939290000      4.829339000      2.440942000
H       -1.186303000      5.691440000      0.904083000
H        0.452253000      5.397481000      1.496744000
C       -1.355663000      2.415176000      2.500075000
C       -2.695991000      2.786078000      2.717105000
C       -3.187595000      2.722352000      4.023120000
H       -4.219758000      3.004853000      4.209813000
C       -2.379550000      2.288342000      5.073488000
H       -2.780862000      2.234662000      6.080757000
C       -1.065216000      1.898624000      4.826061000
H       -0.440981000      1.533943000      5.635544000
C       -0.524109000      1.959545000      3.537083000
C       -3.565884000      3.247233000      1.577438000
H       -3.388824000      4.302552000      1.328480000
H       -4.622697000      3.153069000      1.841243000
H       -3.378624000      2.654770000      0.679845000
C        0.922222000      1.615832000      3.297652000
H        1.543964000      2.522434000      3.303384000
H        1.069018000      1.130877000      2.331606000
H        1.295118000      0.954748000      4.082775000
C        0.364618000      0.928710000     -3.094328000
C        0.860238000      0.681641000     -4.490854000
H        0.748487000     -0.365679000     -4.767834000
H        1.921098000      0.952311000     -4.548069000
H        0.320156000      1.299104000     -5.216550000
C       -0.458301000     -1.265069000     -2.796707000
C        0.240984000     -2.397713000     -2.341193000
C       -0.085325000     -3.637825000     -2.901277000
H        0.463889000     -4.517378000     -2.575503000
C       -1.097486000     -3.760181000     -3.848648000
H       -1.343208000     -4.732695000     -4.263645000
C       -1.826459000     -2.635725000     -4.230630000
H       -2.660567000     -2.736844000     -4.916324000
C       -1.526921000     -1.372868000     -3.715921000
C        1.345906000     -2.322014000     -1.318335000
H        2.334103000     -2.271837000     -1.794396000
H        1.352009000     -3.224495000     -0.698416000
H        1.261476000     -1.453076000     -0.665784000
C       -2.349733000     -0.176199000     -4.128196000
H       -2.496087000      0.508176000     -3.289469000
H       -3.334617000     -0.501843000     -4.469145000
H       -1.883581000      0.378595000     -4.953069000
C        2.981924000     -2.172883000      2.920186000
C        3.855930000     -3.229679000      3.174360000
H        3.760090000     -3.799239000      4.092998000
C        4.848765000     -3.526622000      2.248743000
H        5.545135000     -4.340989000      2.416266000
C        4.974785000     -2.763736000      1.076202000
C        4.098765000     -1.696993000      0.843056000
H        4.185459000     -1.078004000     -0.039871000
C        3.101718000     -1.399993000      1.773872000
H        2.420670000     -0.577431000      1.593407000
C        6.145404000     -2.379835000     -0.959469000
H        5.253588000     -2.438312000     -1.598583000
H        6.993212000     -2.829196000     -1.477830000
H        6.362943000     -1.325687000     -0.743616000
C        2.410499000      1.301822000     -0.421724000
C        3.099401000      0.793522000     -1.542363000
H        2.752863000     -0.125382000     -1.996203000
C        4.214049000      1.448470000     -2.068124000
H        4.720023000      1.023777000     -2.927543000
C        4.664278000      2.640303000     -1.485258000
C        3.996573000      3.148519000     -0.355967000
H        4.375406000      4.059861000      0.095680000
C        2.897494000      2.492167000      0.168485000
H        2.395901000      2.874126000      1.050644000
C        6.480266000      2.866056000     -3.014518000
H        6.908104000      1.882148000     -2.784266000
H        7.285196000      3.583256000     -3.176990000
H        5.868786000      2.792056000     -3.923453000
C       -1.531672000     -1.450909000      1.838295000
C       -3.016830000     -1.200887000      2.015928000
H       -3.517331000     -2.155127000      1.816943000
C        0.702313000     -1.931178000      3.664328000
C        0.248914000     -2.851208000      2.516193000
C       -3.289689000     -0.798368000      3.465994000
H       -4.359279000     -0.601230000      3.575013000
H       -2.994462000     -1.605301000      4.139878000
H       -2.733548000      0.097897000      3.730427000
O       -1.167981000     -2.619657000      2.333905000
O       -3.491447000     -0.174660000      1.174672000
O       -0.706097000     -0.668815000      1.355797000
O       -0.079423000     -1.361575000      4.383684000
C        0.408892000     -4.324787000      2.865068000
H       -0.018069000     -4.937815000      2.066488000
H        1.468109000     -4.571068000      2.964768000
H       -0.104027000     -4.557023000      3.802372000
H        0.767679000     -2.601383000      1.592054000
C       -4.478431000     -2.218705000     -2.107090000
C       -3.830144000     -2.650314000     -0.795249000
H       -4.598863000     -2.647290000     -0.007170000
C       -3.300741000     -0.350432000     -0.250210000
C       -4.705539000     -0.172718000     -0.896982000
C       -3.171028000     -4.010267000     -0.856619000
H       -2.732228000     -4.250289000      0.116888000
H       -3.914137000     -4.769333000     -1.112358000
H       -2.389543000     -4.018278000     -1.616227000
O       -4.771669000     -0.896036000     -2.147876000
O       -2.822864000     -1.666897000     -0.496189000
O       -4.684904000     -2.932385000     -3.055988000
O       -2.393640000      0.533548000     -0.701265000
C       -5.080048000      1.261448000     -1.198357000
H       -6.039530000      1.283835000     -1.721817000
H       -5.175146000      1.824183000     -0.267766000
H       -4.316276000      1.731651000     -1.821571000
H       -5.438228000     -0.610688000     -0.211057000
124
10aox  E = -3168.3328531
Fe       2.212715000      0.312669000      0.857798000
O        3.369103000     -0.396635000     -0.467549000
O       -1.445078000      1.022002000     -0.172370000
O        8.305631000     -2.482425000     -1.528363000
N        3.322577000     -0.012565000      2.707326000
N        3.490944000      2.167784000      1.266665000
N        1.542032000     -1.659135000      1.727153000
C        4.273744000      0.861418000      3.062525000
C        5.144520000      0.585331000      4.121238000
H        5.912106000      1.293922000      4.406260000
C        5.004863000     -0.623084000      4.802624000
H        5.666935000     -0.862816000      5.628327000
C        4.011281000     -1.522553000      4.417676000
H        3.889736000     -2.466591000      4.934184000
C        3.180812000     -1.181649000      3.345887000
C        2.106936000     -2.063144000      2.808130000
C        1.773271000     -3.326488000      3.547289000
H        0.919740000     -3.827185000      3.091568000
H        1.540500000     -3.105908000      4.595037000
H        2.628716000     -4.012707000      3.536170000
C        0.486925000     -2.428471000      1.138308000
C       -0.834208000     -2.114233000      1.492064000
C       -1.851540000     -2.882562000      0.918501000
H       -2.875885000     -2.665861000      1.197505000
C       -1.563388000     -3.893852000      0.004479000
H       -2.369439000     -4.473783000     -0.435301000
C       -0.240575000     -4.173560000     -0.333798000
H       -0.012423000     -4.968647000     -1.038472000
C        0.812774000     -3.453579000      0.238262000
C       -1.133316000     -1.013091000      2.476529000
H       -0.732067000     -1.244248000      3.472884000
H       -2.209519000     -0.859412000      2.562989000
H       -0.695097000     -0.067329000      2.143013000
C        2.249801000     -3.788845000     -0.071373000
H        2.726572000     -4.328685000      0.758571000
H        2.842361000     -2.889587000     -0.253618000
H        2.317225000     -4.429623000     -0.954623000
C        4.301995000      2.118436000      2.262768000
C        5.241195000      3.212553000      2.682557000
H        5.162249000      4.069816000      2.015508000
H        6.274895000      2.847452000      2.666117000
H        5.022965000      3.538493000      3.706172000
C        3.331236000      3.393916000      0.542426000
C        3.958681000      3.565523000     -0.699319000
C        3.770026000      4.788402000     -1.355036000
H        4.252754000      4.943271000     -2.315712000
C        2.987872000      5.795199000     -0.797681000
H        2.859773000      6.737256000     -1.321811000
C        2.363277000      5.590675000      0.432253000
H        1.734830000      6.365902000      0.861170000
C        2.513149000      4.384863000      1.120680000
C        4.805133000      2.488579000     -1.326193000
H        4.191964000      1.842479000     -1.962676000
H        5.294365000      1.855272000     -0.581182000
H        5.580678000      2.931002000     -1.958632000
C        1.767733000      4.124791000      2.406799000
H        1.135345000      3.234312000      2.306950000
H        1.123811000      4.972685000      2.653583000
H        2.437298000      3.964073000      3.261091000
C        4.548526000     -0.891402000     -0.725924000
C        4.957509000     -1.063617000     -2.077555000
H        4.273498000     -0.748236000     -2.857116000
C        6.200543000     -1.587688000     -2.381300000
H        6.490174000     -1.699860000     -3.419032000
C        7.078782000     -1.964112000     -1.344928000
C        6.684011000     -1.803253000      0.004226000
H        7.380369000     -2.107866000      0.778547000
C        5.448984000     -1.278194000      0.309373000
H        5.141957000     -1.163283000      1.341589000
C        8.782665000     -2.680082000     -2.860641000
H        8.139600000     -3.379234000     -3.406542000
H        9.780747000     -3.104143000     -2.754706000
H        8.840268000     -1.728515000     -3.400596000
C        1.683574000      0.786167000     -2.833017000
C        0.638641000     -0.295632000     -2.562964000
H       -0.221830000     -0.090221000     -3.220136000
C       -0.113200000      1.039379000     -0.629655000
C        0.081073000      2.130553000     -1.706764000
C        1.155251000     -1.691627000     -2.846467000
H        0.376357000     -2.420886000     -2.612758000
H        1.435361000     -1.778216000     -3.899060000
H        2.031146000     -1.897893000     -2.230455000
O        1.403230000      1.984320000     -2.286679000
O        0.221523000     -0.244696000     -1.192349000
O        2.698430000      0.624667000     -3.474233000
O        0.670618000      1.254119000      0.455894000
C       -0.038231000      3.537095000     -1.170958000
H        0.113596000      4.260475000     -1.976324000
H       -1.031053000      3.681519000     -0.738793000
H        0.707902000      3.705435000     -0.398916000
H       -0.645575000      1.972651000     -2.510803000
C       -2.457588000      0.660579000     -1.111748000
H       -2.017569000      0.204816000     -2.000336000
C       -3.330963000      1.864316000     -1.483342000
H       -3.685789000      2.343164000     -0.566570000
H       -2.766575000      2.594379000     -2.069783000
H       -4.201031000      1.536963000     -2.059468000
C       -3.372659000     -0.376035000     -0.478587000
O       -3.779129000     -0.364976000      0.659914000
O       -3.753513000     -1.274766000     -1.416093000
C       -4.870088000     -2.103150000     -1.071762000
H       -4.698512000     -2.575078000     -0.101883000
C       -6.113800000     -1.220914000     -0.959845000
O       -6.199235000     -0.090300000     -1.369513000
O       -7.097014000     -1.925900000     -0.356059000
C       -8.344839000     -1.310764000     -0.146406000
C       -9.465620000     -1.940693000     -0.662617000
C       -8.454131000     -0.148168000      0.616269000
C      -10.734676000     -1.407624000     -0.420351000
H       -9.349659000     -2.846752000     -1.248223000
C       -9.712711000      0.384998000      0.854142000
H       -7.565492000      0.330260000      1.011217000
C      -10.860680000     -0.238290000      0.338562000
H      -11.604605000     -1.908812000     -0.826175000
H       -9.835216000      1.289133000      1.440626000
O      -12.042126000      0.368441000      0.633893000
C      -13.235356000     -0.215192000      0.134704000
H      -14.048796000      0.423911000      0.480711000
H      -13.237837000     -0.246022000     -0.962614000
H      -13.378967000     -1.230959000      0.525555000
C       -5.014334000     -3.146565000     -2.172306000
H       -4.097421000     -3.738750000     -2.242599000
H       -5.852705000     -3.810534000     -1.947106000
H       -5.192368000     -2.661667000     -3.136690000
124
TS11aox  E = -3168.3148146  Imaginary frequency = 60.10i 
Fe       1.958681000      0.083865000      0.463285000
O        3.510921000     -0.643360000     -0.382414000
O       -1.581211000      0.927683000     -0.211663000
O        8.722501000     -2.166696000     -0.894046000
N        2.970300000     -0.080346000      2.478260000
N        3.234457000      2.118572000      1.005696000
N        1.246586000     -1.792805000      1.494458000
C        3.909068000      0.799884000      2.848695000
C        4.743241000      0.551252000      3.946519000
H        5.497893000      1.269770000      4.239317000
C        4.585249000     -0.634607000      4.657618000
H        5.217880000     -0.849516000      5.512763000
C        3.604476000     -1.541962000      4.261624000
H        3.460456000     -2.470653000      4.799488000
C        2.815062000     -1.229392000      3.151054000
C        1.770008000     -2.140900000      2.613505000
C        1.419182000     -3.378084000      3.389969000
H        0.602806000     -3.917797000      2.911444000
H        1.123964000     -3.117703000      4.412592000
H        2.287570000     -4.044489000      3.456329000
C        0.218096000     -2.593405000      0.906487000
C       -1.109529000     -2.341631000      1.280877000
C       -2.102529000     -3.136045000      0.699132000
H       -3.132335000     -2.969756000      0.995333000
C       -1.783064000     -4.115544000     -0.239489000
H       -2.569582000     -4.716389000     -0.687024000
C       -0.451902000     -4.341183000     -0.588589000
H       -0.199171000     -5.117818000     -1.305436000
C        0.577361000     -3.594743000     -0.006920000
C       -1.436177000     -1.285428000      2.306408000
H       -1.094785000     -1.582831000      3.307671000
H       -2.511995000     -1.112424000      2.349772000
H       -0.957363000     -0.332714000      2.060489000
C        2.028012000     -3.888025000     -0.294355000
H        2.490148000     -4.444026000      0.533457000
H        2.604255000     -2.970234000     -0.430495000
H        2.133052000     -4.499453000     -1.194579000
C        3.979214000      2.054781000      2.049640000
C        4.893233000      3.146585000      2.539814000
H        4.851391000      4.013496000      1.882203000
H        5.927221000      2.783911000      2.574492000
H        4.618914000      3.459196000      3.553750000
C        3.146223000      3.363869000      0.302572000
C        3.898743000      3.546264000     -0.867179000
C        3.777377000      4.762539000     -1.544551000
H        4.348109000      4.912468000     -2.456485000
C        2.947860000      5.772319000     -1.062862000
H        2.865226000      6.712150000     -1.600212000
C        2.230241000      5.576851000      0.115886000
H        1.587163000      6.364676000      0.498631000
C        2.311357000      4.371253000      0.821645000
C        4.844511000      2.475915000     -1.337006000
H        4.342119000      1.511922000     -1.396651000
H        5.693848000      2.362860000     -0.648891000
H        5.239509000      2.708820000     -2.328404000
C        1.520067000      4.162761000      2.089557000
H        0.931587000      3.242121000      2.035739000
H        0.838374000      5.001424000      2.255853000
H        2.168020000      4.094330000      2.973242000
C        4.753279000     -0.998602000     -0.511576000
C        5.375302000     -0.940291000     -1.792017000
H        4.785812000     -0.571676000     -2.625309000
C        6.695298000     -1.316898000     -1.956511000
H        7.149084000     -1.256422000     -2.938278000
C        7.437992000     -1.773748000     -0.847397000
C        6.830359000     -1.844768000      0.429359000
H        7.428232000     -2.211824000      1.257157000
C        5.519077000     -1.465189000      0.597902000
H        5.044238000     -1.532978000      1.569475000
C        9.412630000     -2.143031000     -2.144974000
H        8.926750000     -2.803273000     -2.871820000
H       10.417547000     -2.506439000     -1.931713000
H        9.464632000     -1.123854000     -2.543827000
C        1.831745000      0.881326000     -2.695329000
C        0.995117000     -0.367935000     -2.422968000
H        0.060561000     -0.267201000     -3.003772000
C       -0.320442000      1.328543000     -0.409428000
C       -0.004302000      2.108521000     -1.694499000
C        1.677484000     -1.640748000     -2.904385000
H        1.029157000     -2.492730000     -2.685260000
H        1.852329000     -1.589874000     -3.983390000
H        2.634240000     -1.780985000     -2.402965000
O        1.378963000      2.015087000     -2.071974000
O        0.677604000     -0.360639000     -1.053236000
O        2.869051000      0.924060000     -3.311587000
O        0.384241000      1.462753000      0.621898000
C       -0.300644000      3.589346000     -1.481180000
H       -0.128657000      4.133329000     -2.413423000
H       -1.337382000      3.734468000     -1.166377000
H        0.362795000      3.988795000     -0.715675000
H       -0.608853000      1.724767000     -2.517276000
C       -2.433375000      0.511395000     -1.298521000
H       -1.831967000      0.032301000     -2.070899000
C       -3.287936000      1.658504000     -1.845077000
H       -3.752942000      2.187734000     -1.008806000
H       -2.698774000      2.363236000     -2.435408000
H       -4.086161000      1.251916000     -2.471564000
C       -3.395485000     -0.522150000     -0.732488000
O       -3.877721000     -0.505155000      0.374964000
O       -3.722484000     -1.392790000     -1.706845000
C       -4.868296000     -2.221444000     -1.441274000
H       -4.688648000     -2.810258000     -0.540911000
C       -6.075166000     -1.315271000     -1.199013000
O       -6.191269000     -0.198961000     -1.641476000
O       -6.978907000     -1.972122000     -0.442046000
C       -8.111908000     -1.268574000      0.008646000
C       -9.364286000     -1.754741000     -0.326101000
C       -7.960150000     -0.159345000      0.840423000
C      -10.506703000     -1.125534000      0.177802000
H       -9.450406000     -2.622785000     -0.971290000
C       -9.092346000      0.469169000      1.336842000
H       -6.967205000      0.198171000      1.090181000
C      -10.372487000     -0.008513000      1.010615000
H      -11.482818000     -1.513546000     -0.085396000
H       -9.013793000      1.334533000      1.986042000
O      -11.411777000      0.679157000      1.556001000
C      -12.729650000      0.238940000      1.266666000
H      -13.395943000      0.920124000      1.797588000
H      -12.941149000      0.287268000      0.190649000
H      -12.896950000     -0.785792000      1.623033000
C       -5.064936000     -3.114736000     -2.657075000
H       -4.171328000     -3.724275000     -2.818989000
H       -5.921312000     -3.775368000     -2.495414000
H       -5.246894000     -2.507963000     -3.548712000
124
12aox  E = -3168.3158499
Fe       2.058545000     -0.029715000      0.538044000
O        3.548304000     -0.820521000     -0.400701000
O       -1.511802000      1.075472000      0.185449000
O        8.805284000     -1.662682000     -1.582493000
N        3.254543000     -0.198353000      2.465598000
N        3.421279000      2.008126000      0.988059000
N        1.364844000     -1.840125000      1.688646000
C        4.256683000      0.648288000      2.734183000
C        5.204406000      0.362107000      3.725084000
H        6.009067000      1.054797000      3.935255000
C        5.096427000     -0.830159000      4.435551000
H        5.819244000     -1.076548000      5.206558000
C        4.047935000     -1.701446000      4.148737000
H        3.939010000     -2.633002000      4.689956000
C        3.141750000     -1.348986000      3.143657000
C        2.002066000     -2.213675000      2.738089000
C        1.689080000     -3.433017000      3.558215000
H        0.780968000     -3.917212000      3.200879000
H        1.560106000     -3.163865000      4.612275000
H        2.513790000     -4.153557000      3.499698000
C        0.247673000     -2.599826000      1.221801000
C       -1.028441000     -2.251519000      1.686534000
C       -2.109712000     -3.010402000      1.227441000
H       -3.101255000     -2.768820000      1.594793000
C       -1.923298000     -4.052349000      0.320630000
H       -2.775123000     -4.631204000     -0.024160000
C       -0.641167000     -4.368172000     -0.127939000
H       -0.493130000     -5.188589000     -0.824948000
C        0.472605000     -3.656128000      0.327416000
C       -1.207955000     -1.135161000      2.684061000
H       -0.826957000     -1.422203000      3.674070000
H       -2.262693000     -0.875799000      2.785566000
H       -0.672852000     -0.233041000      2.372879000
C        1.874524000     -4.036140000     -0.078090000
H        2.381019000     -4.594611000      0.721627000
H        2.483531000     -3.155070000     -0.296146000
H        1.864497000     -4.677347000     -0.963597000
C        4.271363000      1.911356000      1.945845000
C        5.258557000      2.974381000      2.350998000
H        5.163660000      3.856544000      1.719971000
H        6.280614000      2.588320000      2.259466000
H        5.109807000      3.269560000      3.395699000
C        3.275751000      3.275916000      0.337569000
C        3.887298000      3.485034000     -0.907359000
C        3.718165000      4.727891000     -1.523992000
H        4.181608000      4.899287000     -2.491276000
C        2.978638000      5.737631000     -0.912778000
H        2.857888000      6.698379000     -1.403857000
C        2.399427000      5.513944000      0.335205000
H        1.826450000      6.300689000      0.818193000
C        2.533262000      4.282020000      0.985482000
C        4.741890000      2.411985000     -1.522258000
H        4.199188000      1.470322000     -1.589125000
H        5.645704000      2.228036000     -0.925763000
H        5.052281000      2.687500000     -2.532733000
C        1.897924000      4.050521000      2.334507000
H        1.300323000      3.134830000      2.335040000
H        1.247187000      4.888821000      2.597804000
H        2.646897000      3.962204000      3.132415000
C        4.795533000     -1.025857000     -0.690624000
C        5.225610000     -0.976392000     -2.049621000
H        4.487102000     -0.736946000     -2.807112000
C        6.551522000     -1.176336000     -2.382488000
H        6.855358000     -1.116672000     -3.420477000
C        7.495505000     -1.450792000     -1.370643000
C        7.081376000     -1.521763000     -0.018175000
H        7.831358000     -1.752325000      0.731273000
C        5.764666000     -1.311633000      0.318213000
H        5.439691000     -1.384975000      1.348989000
C        9.308793000     -1.623498000     -2.919409000
H        8.833017000     -2.391862000     -3.538541000
H       10.376097000     -1.826207000     -2.836378000
H        9.153340000     -0.635559000     -3.366786000
C        1.693866000      0.704588000     -2.580053000
C        0.851174000     -0.510455000     -2.192655000
H       -0.137955000     -0.385226000     -2.671946000
C       -0.258044000      1.427351000     -0.093135000
C        0.034267000      2.077723000     -1.453735000
C        1.436808000     -1.811219000     -2.728830000
H        0.782666000     -2.635918000     -2.435009000
H        1.506292000     -1.778667000     -3.820311000
H        2.431869000     -1.983301000     -2.318617000
O        1.378148000      1.862965000     -1.909998000
O        0.687213000     -0.474133000     -0.803599000
O        2.648316000      0.704345000     -3.318892000
O        0.535708000      1.504514000      0.858579000
C       -0.142243000      3.589546000     -1.327538000
H        0.005573000      4.053513000     -2.305727000
H       -1.142726000      3.834884000     -0.961409000
H        0.596034000      3.988834000     -0.633589000
H       -0.649452000      1.688620000     -2.208041000
C       -2.448866000      0.676649000     -0.840653000
H       -1.912480000      0.174537000     -1.644757000
C       -3.294032000      1.848861000     -1.339790000
H       -3.691767000      2.395529000     -0.480275000
H       -2.714302000      2.531347000     -1.964964000
H       -4.139406000      1.466887000     -1.917815000
C       -3.395997000     -0.332897000     -0.208045000
O       -3.829355000     -0.290311000      0.917374000
O       -3.755258000     -1.226678000     -1.150924000
C       -4.904392000     -2.032386000     -0.853073000
H       -4.788730000     -2.486028000      0.133049000
C       -6.133657000     -1.123583000     -0.825853000
O       -6.158253000      0.015698000     -1.222346000
O       -7.174172000     -1.811430000     -0.311199000
C       -8.425349000     -1.175121000     -0.196095000
C       -9.509879000     -1.781462000     -0.808764000
C       -8.576853000     -0.018609000      0.568122000
C      -10.785385000     -1.228961000     -0.664973000
H       -9.361364000     -2.684099000     -1.392257000
C       -9.841836000      0.533708000      0.708438000
H       -7.716397000      0.440598000      1.040648000
C      -10.953970000     -0.064803000      0.094047000
H      -11.627370000     -1.711445000     -1.145442000
H       -9.997199000      1.433573000      1.293637000
O      -12.144852000      0.558886000      0.298589000
C      -13.304178000     -0.001354000     -0.298898000
H      -14.132126000      0.648175000     -0.012053000
H      -13.220085000     -0.022948000     -1.393146000
H      -13.493733000     -1.017649000      0.070122000
C       -5.002853000     -3.094090000     -1.940422000
H       -4.090079000     -3.695825000     -1.949524000
H       -5.859948000     -3.743604000     -1.746525000
H       -5.125078000     -2.626424000     -2.921874000
124
13aox  E = -3168.363432
Fe      -3.324867000     -0.000157000      0.156482000
O       -3.687049000      0.050991000     -1.690130000
O        1.021935000     -0.603695000     -3.401234000
O       -1.594697000      2.244958000     -6.255819000
N       -5.271956000     -0.647237000      0.952535000
N       -3.221469000     -2.232986000      0.556174000
N       -4.735722000      1.844538000      0.356964000
C       -5.455159000     -1.943051000      1.242669000
C       -6.682782000     -2.417217000      1.712045000
H       -6.820120000     -3.465859000      1.944627000
C       -7.730748000     -1.511371000      1.872513000
H       -8.695983000     -1.850557000      2.233986000
C       -7.528436000     -0.168870000      1.564358000
H       -8.330053000      0.549959000      1.680101000
C       -6.270471000      0.235560000      1.102047000
C       -5.945290000      1.639567000      0.728115000
C       -7.020597000      2.686109000      0.798854000
H       -6.613740000      3.667802000      0.554826000
H       -7.455195000      2.724183000      1.804010000
H       -7.829991000      2.457516000      0.095586000
C       -4.283574000      3.110331000     -0.118858000
C       -3.488702000      3.894627000      0.740445000
C       -2.915065000      5.056316000      0.219411000
H       -2.299599000      5.673565000      0.867699000
C       -3.134051000      5.434541000     -1.105998000
H       -2.670003000      6.334870000     -1.497184000
C       -3.967698000      4.670915000     -1.916737000
H       -4.159544000      4.975063000     -2.941884000
C       -4.571249000      3.500844000     -1.439931000
C       -3.345211000      3.524652000      2.193662000
H       -4.299283000      3.657708000      2.722143000
H       -2.607985000      4.165683000      2.684898000
H       -3.041387000      2.480228000      2.307963000
C       -5.517958000      2.725278000     -2.322764000
H       -6.544941000      3.099511000     -2.213626000
H       -5.520936000      1.659341000     -2.090346000
H       -5.241207000      2.837546000     -3.374499000
C       -4.260514000     -2.810986000      1.040584000
C       -4.345906000     -4.262253000      1.416195000
H       -3.407563000     -4.773672000      1.203267000
H       -5.150428000     -4.752548000      0.856171000
H       -4.574556000     -4.370368000      2.482723000
C       -1.986742000     -2.936966000      0.403188000
C       -1.634026000     -3.414360000     -0.869152000
C       -0.395346000     -4.047534000     -1.005480000
H       -0.107375000     -4.433382000     -1.979343000
C        0.472532000     -4.170409000      0.080251000
H        1.435530000     -4.655610000     -0.046683000
C        0.105011000     -3.666080000      1.326424000
H        0.781510000     -3.756081000      2.171552000
C       -1.136399000     -3.048202000      1.516583000
C       -2.564649000     -3.235288000     -2.038793000
H       -2.852929000     -2.185427000     -2.146127000
H       -3.489144000     -3.814340000     -1.914069000
H       -2.088922000     -3.563491000     -2.966548000
C       -1.551717000     -2.524242000      2.869986000
H       -1.987208000     -1.522136000      2.798183000
H       -0.693729000     -2.484934000      3.546561000
H       -2.301709000     -3.174918000      3.339525000
C       -3.137236000      0.590764000     -2.759352000
C       -2.253047000      1.690577000     -2.674400000
H       -1.985631000      2.079819000     -1.700029000
C       -1.734941000      2.280607000     -3.817210000
H       -1.054092000      3.116002000     -3.714416000
C       -2.071138000      1.769162000     -5.082801000
C       -2.943830000      0.664333000     -5.182659000
H       -3.186648000      0.290138000     -6.171588000
C       -3.470659000      0.089579000     -4.044225000
H       -4.152782000     -0.752042000     -4.108374000
C       -0.723779000      3.374932000     -6.234178000
H       -1.210199000      4.236399000     -5.761513000
H       -0.514428000      3.601904000     -7.279818000
H        0.214074000      3.142201000     -5.719764000
C       -0.363794000     -0.034596000      0.215345000
C       -0.821558000      0.658791000      1.485463000
H       -0.380729000      0.113412000      2.334595000
C        1.116435000      0.095386000     -2.257072000
C        1.393755000     -0.859434000     -1.106615000
C       -0.276015000      2.097708000      1.493727000
H       -0.548552000      2.581831000      2.434082000
H        0.812660000      2.100348000      1.391253000
H       -0.711774000      2.669283000      0.668179000
O        0.936530000     -0.258525000      0.129755000
O       -2.210751000      0.612212000      1.543157000
O       -1.165134000     -0.342646000     -0.663488000
O        1.042554000      1.299231000     -2.162261000
C        2.886697000     -1.111154000     -0.961862000
H        3.067045000     -1.835459000     -0.162786000
H        3.281228000     -1.500692000     -1.903810000
H        3.406903000     -0.178112000     -0.729049000
H        0.843052000     -1.786147000     -1.265510000
C        1.000587000      0.184095000     -4.601680000
H        0.293697000      1.001409000     -4.470887000
C        0.579918000     -0.719965000     -5.751620000
H        1.288499000     -1.542661000     -5.876657000
H       -0.417420000     -1.120242000     -5.549458000
H        0.552974000     -0.141155000     -6.677152000
C        2.389029000      0.764489000     -4.820840000
O        3.400415000      0.396224000     -4.273283000
O        2.327086000      1.746226000     -5.748269000
C        3.590402000      2.182778000     -6.272271000
H        4.268830000      2.409149000     -5.445940000
C        4.186262000      1.033192000     -7.087702000
O        3.597431000      0.025181000     -7.389181000
O        5.457443000      1.347066000     -7.420276000
C        6.215328000      0.435220000     -8.177560000
C        6.797538000      0.905434000     -9.343697000
C        6.435005000     -0.868533000     -7.733313000
C        7.620735000      0.064210000    -10.097067000
H        6.613767000      1.926808000     -9.660430000
C        7.248512000     -1.706486000     -8.482446000
H        5.972439000     -1.218949000     -6.818287000
C        7.846308000     -1.248845000     -9.667833000
H        8.073205000      0.442630000    -11.005189000
H        7.440037000     -2.726781000     -8.168187000
O        8.625089000     -2.153092000    -10.321051000
C        9.257855000     -1.743796000    -11.523563000
H        9.822514000     -2.608710000    -11.874151000
H        8.522131000     -1.455783000    -12.285700000
H        9.945601000     -0.906074000    -11.349561000
C        3.327888000      3.413672000     -7.129809000
H        2.892877000      4.209662000     -6.518658000
H        4.267070000      3.771498000     -7.558330000
H        2.636216000      3.172159000     -7.942849000
105
TS2bred_R  E = -2409.562885  Imaginary frequency = 323.59i
Fe       0.045057000      0.196166000      0.406197000
O        0.842214000     -1.048780000     -1.055658000
O       -1.819157000     -0.072691000     -0.207993000
O        6.016721000     -3.016199000     -1.237005000
O       -4.725246000     -2.766879000     -4.079950000
N        1.956663000     -0.065193000      1.411899000
N        1.525866000      1.759965000     -0.422803000
N       -0.234848000     -1.256146000      2.132892000
C        3.045368000      0.452952000      0.816745000
C        4.333635000      0.020733000      1.151424000
H        5.199615000      0.430520000      0.647851000
C        4.481920000     -0.964680000      2.122080000
H        5.470033000     -1.320665000      2.393950000
C        3.346081000     -1.511969000      2.716531000
H        3.434916000     -2.299411000      3.455579000
C        2.090701000     -1.055475000      2.308008000
C        0.813219000     -1.651993000      2.762306000
C        0.818936000     -2.681713000      3.858750000
H       -0.195020000     -3.026412000      4.065918000
H        1.252261000     -2.271468000      4.778035000
H        1.428280000     -3.544121000      3.564437000
C       -1.550944000     -1.665426000      2.464856000
C       -2.197066000     -1.050872000      3.553254000
C       -3.552821000     -1.330955000      3.754536000
H       -4.071543000     -0.853819000      4.582434000
C       -4.235159000     -2.207781000      2.912146000
H       -5.290488000     -2.407806000      3.075330000
C       -3.560075000     -2.831074000      1.862950000
H       -4.088290000     -3.512281000      1.202124000
C       -2.208970000     -2.573560000      1.617511000
C       -1.442845000     -0.126229000      4.477950000
H       -0.822994000     -0.688773000      5.189530000
H       -2.134760000      0.483876000      5.066304000
H       -0.776707000      0.539916000      3.921504000
C       -1.466653000     -3.264334000      0.503675000
H       -0.848603000     -4.083620000      0.899375000
H       -0.799584000     -2.583054000     -0.031730000
H       -2.166168000     -3.690105000     -0.220164000
C        2.767046000      1.525272000     -0.168078000
C        3.928063000      2.274652000     -0.764011000
H        3.580469000      3.023116000     -1.476600000
H        4.588405000      1.570590000     -1.281507000
H        4.515540000      2.774654000      0.014798000
C        1.121499000      2.912655000     -1.150661000
C        0.607706000      2.800745000     -2.453731000
C        0.162208000      3.967003000     -3.089339000
H       -0.236350000      3.888248000     -4.097757000
C        0.208526000      5.202683000     -2.452809000
H       -0.149063000      6.093721000     -2.960889000
C        0.696099000      5.287502000     -1.148523000
H        0.711301000      6.244731000     -0.633525000
C        1.150866000      4.152899000     -0.474768000
C        0.535748000      1.476997000     -3.169568000
H        1.359874000      1.375125000     -3.890033000
H       -0.399012000      1.395032000     -3.734480000
H        0.593660000      0.632970000     -2.479983000
C        1.603054000      4.233687000      0.961483000
H        1.106847000      3.454254000      1.548627000
H        1.352139000      5.210506000      1.386269000
H        2.687292000      4.100255000      1.068541000
C       -2.530927000     -0.713165000     -1.133055000
C       -1.952637000     -1.162583000     -2.344889000
H       -0.888151000     -1.024064000     -2.482752000
C       -2.708110000     -1.842973000     -3.287558000
H       -2.254375000     -2.207246000     -4.205151000
C       -4.072787000     -2.088199000     -3.076975000
C       -4.666420000     -1.650398000     -1.891553000
H       -5.717219000     -1.830111000     -1.691682000
C       -3.899450000     -0.980189000     -0.932383000
H       -4.366832000     -0.685387000      0.001001000
C       -6.093102000     -3.052306000     -3.885243000
H       -6.256546000     -3.678570000     -2.995795000
H       -6.421530000     -3.597515000     -4.773106000
H       -6.691062000     -2.134783000     -3.782900000
C        2.064375000     -1.524705000     -1.157273000
C        3.040092000     -0.925517000     -1.990876000
H        2.747543000     -0.079725000     -2.601689000
C        4.355706000     -1.396360000     -2.054629000
H        5.059793000     -0.901806000     -2.715793000
C        4.745669000     -2.487835000     -1.276710000
C        3.788693000     -3.128704000     -0.474034000
H        4.101327000     -3.994050000      0.104090000
C        2.485501000     -2.664302000     -0.417351000
H        1.749915000     -3.165126000      0.205257000
C        6.988758000     -2.417441000     -2.066094000
H        6.713035000     -2.479491000     -3.128330000
H        7.916033000     -2.970785000     -1.902192000
H        7.148986000     -1.359636000     -1.807952000
C       -2.046728000      3.833423000      2.036971000
C       -1.965362000      2.300613000      1.952003000
C       -2.851132000      1.657649000      0.963232000
C       -3.287685000      2.396710000     -0.240845000
C       -2.424410000      3.628745000     -0.508733000
C       -2.409040000      4.556522000      0.712715000
O       -0.788779000      1.851323000      1.342212000
H       -2.772008000      4.102623000      2.816252000
H       -2.100451000      1.884827000      2.960621000
H       -3.332136000      0.726526000      1.220552000
H       -3.367978000      1.729503000     -1.104420000
H       -4.326524000      2.711783000     -0.012846000
H       -1.413707000      3.296134000     -0.740042000
H       -2.803748000      4.167201000     -1.383669000
H       -1.713846000      5.381628000      0.529571000
H       -3.405296000      5.008568000      0.814272000
H       -1.064314000      4.153782000      2.401715000
105
TS2box_R  E= -2409.3829442  Imaginary frequency =338.10i
Fe      -0.032706000      0.233827000      0.408639000
O        1.187978000     -0.877107000     -0.614924000
O       -1.587323000     -0.458666000     -0.390126000
O        6.495648000     -2.340986000     -0.602175000
O       -4.142833000     -2.607302000     -4.772695000
N        1.846785000      0.729914000      1.434807000
N        0.894796000      2.058066000     -0.621524000
N        0.165642000     -1.104384000      2.233956000
C        2.696210000      1.558127000      0.811605000
C        4.049822000      1.610461000      1.157905000
H        4.723576000      2.288753000      0.649525000
C        4.523483000      0.754785000      2.149124000
H        5.570542000      0.767418000      2.431711000
C        3.641563000     -0.137823000      2.753709000
H        3.994002000     -0.837131000      3.501625000
C        2.303310000     -0.135642000      2.352026000
C        1.289741000     -1.092209000      2.860310000
C        1.640101000     -1.987688000      4.013339000
H        0.807567000     -2.644710000      4.265367000
H        1.914688000     -1.401273000      4.896936000
H        2.505302000     -2.606369000      3.747925000
C       -0.961017000     -1.844883000      2.688402000
C       -1.672135000     -1.384039000      3.814726000
C       -2.878384000     -2.020804000      4.131363000
H       -3.448947000     -1.669151000      4.986512000
C       -3.342414000     -3.096794000      3.378599000
H       -4.280098000     -3.577961000      3.638875000
C       -2.587725000     -3.571528000      2.305321000
H       -2.927880000     -4.436453000      1.742659000
C       -1.387169000     -2.957751000      1.938799000
C       -1.150509000     -0.265383000      4.685164000
H       -0.442318000     -0.646928000      5.431973000
H       -1.966691000      0.207484000      5.238728000
H       -0.632589000      0.504587000      4.106504000
C       -0.532438000     -3.507457000      0.827008000
H        0.369827000     -3.979257000      1.237787000
H       -0.205737000     -2.728917000      0.132797000
H       -1.069746000     -4.273090000      0.262224000
C        2.093647000      2.370939000     -0.274752000
C        2.914396000      3.461839000     -0.902382000
H        2.342503000      3.995451000     -1.661099000
H        3.803143000      3.027943000     -1.375747000
H        3.259898000      4.175551000     -0.146644000
C        0.161809000      2.851348000     -1.554859000
C       -0.020161000      2.384426000     -2.867687000
C       -0.829199000      3.140376000     -3.723429000
H       -0.984170000      2.791687000     -4.740648000
C       -1.423587000      4.324688000     -3.292993000
H       -2.051855000      4.894987000     -3.970163000
C       -1.198808000      4.783553000     -1.996212000
H       -1.648351000      5.714867000     -1.663229000
C       -0.403159000      4.060095000     -1.103060000
C        0.683108000      1.144188000     -3.358006000
H        1.736031000      1.364512000     -3.580781000
H        0.227149000      0.776195000     -4.280711000
H        0.667260000      0.338056000     -2.619966000
C       -0.158982000      4.551281000      0.301687000
H       -0.325478000      3.748037000      1.025288000
H       -0.823854000      5.385884000      0.539738000
H        0.868527000      4.914606000      0.432298000
C       -2.186976000     -1.015311000     -1.445447000
C       -2.265804000     -0.326261000     -2.674099000
H       -1.825935000      0.659989000     -2.746370000
C       -2.921592000     -0.885727000     -3.757461000
H       -2.984303000     -0.362764000     -4.706449000
C       -3.534433000     -2.145528000     -3.648183000
C       -3.499845000     -2.820832000     -2.420679000
H       -3.985512000     -3.782142000     -2.301745000
C       -2.839542000     -2.253786000     -1.331137000
H       -2.832019000     -2.761650000     -0.374587000
C       -4.782124000     -3.873778000     -4.716967000
H       -4.069511000     -4.670427000     -4.467495000
H       -5.187318000     -4.048812000     -5.714266000
H       -5.600634000     -3.877235000     -3.985514000
C        2.458548000     -1.234469000     -0.661720000
C        3.382270000     -0.559263000     -1.490678000
H        3.017699000      0.232191000     -2.134167000
C        4.731979000     -0.900907000     -1.502260000
H        5.408721000     -0.362870000     -2.155954000
C        5.200662000     -1.935613000     -0.679922000
C        4.290681000     -2.637474000      0.130174000
H        4.668938000     -3.454763000      0.736335000
C        2.950298000     -2.296198000      0.141053000
H        2.246983000     -2.848672000      0.752696000
C        7.446016000     -1.721686000     -1.457047000
H        7.183613000     -1.861922000     -2.512983000
H        8.398351000     -2.211235000     -1.250839000
H        7.535261000     -0.647859000     -1.245305000
C       -3.021514000      3.053123000      2.060590000
C       -2.416371000      1.649278000      2.081742000
C       -3.082297000      0.659343000      1.215300000
C       -3.932850000      1.102839000      0.104432000
C       -3.505695000      2.477593000     -0.422875000
C       -3.542448000      3.544743000      0.681583000
O       -1.184366000      1.542288000      1.400331000
H       -3.842772000      3.054910000      2.788524000
H       -2.333098000      1.309348000      3.118854000
H       -3.012503000     -0.391742000      1.469610000
H       -4.014286000      0.347846000     -0.679993000
H       -4.941704000      1.177304000      0.563362000
H       -2.495733000      2.378951000     -0.825092000
H       -4.157715000      2.768967000     -1.251399000
H       -2.971113000      4.413526000      0.347048000
H       -4.575870000      3.889166000      0.804091000
H       -2.261836000      3.733260000      2.459517000
105
1bred  E = -2409.6128293
Fe      -0.058037000      0.144534000     -0.050847000
O        1.355336000     -1.155979000     -0.858296000
O       -1.644717000     -0.499155000     -0.873571000
O        6.739156000     -1.309478000      0.416470000
O       -3.742030000     -5.443204000     -2.213825000
N        1.530463000      0.815876000      1.248907000
N        1.189491000      1.890434000     -1.145940000
N       -0.418172000     -0.769970000      1.953723000
C        2.595052000      1.430654000      0.699322000
C        3.805752000      1.541074000      1.391559000
H        4.661829000      2.016626000      0.931718000
C        3.898799000      1.012967000      2.675965000
H        4.827082000      1.089911000      3.232413000
C        2.800974000      0.354095000      3.223140000
H        2.860092000     -0.095168000      4.207169000
C        1.636220000      0.240282000      2.457372000
C        0.478930000     -0.591665000      2.859386000
C        0.453812000     -1.216591000      4.227946000
H       -0.473642000     -1.770494000      4.377441000
H        0.543921000     -0.451954000      5.007836000
H        1.294994000     -1.909764000      4.347271000
C       -1.558814000     -1.596475000      2.169905000
C       -2.708382000     -1.035173000      2.748609000
C       -3.854524000     -1.831358000      2.837059000
H       -4.756041000     -1.408104000      3.273434000
C       -3.848143000     -3.147357000      2.378400000
H       -4.751000000     -3.748424000      2.437698000
C       -2.684663000     -3.689766000      1.838585000
H       -2.678124000     -4.711309000      1.470433000
C       -1.519047000     -2.927922000      1.723473000
C       -2.677164000      0.373442000      3.284837000
H       -2.117330000      0.430004000      4.229210000
H       -3.689450000      0.737870000      3.485970000
H       -2.193890000      1.052377000      2.577394000
C       -0.245754000     -3.516548000      1.174136000
H        0.476629000     -3.708433000      1.981488000
H        0.236238000     -2.847463000      0.456021000
H       -0.447000000     -4.465363000      0.671190000
C        2.376342000      2.011126000     -0.648832000
C        3.537537000      2.702784000     -1.314393000
H        3.284570000      2.988655000     -2.335679000
H        4.396373000      2.026296000     -1.336333000
H        3.831748000      3.602487000     -0.762083000
C        0.797631000      2.595432000     -2.313646000
C        0.319713000      1.875885000     -3.432204000
C       -0.111418000      2.598482000     -4.548603000
H       -0.457935000      2.046695000     -5.418396000
C       -0.120625000      3.991258000     -4.560051000
H       -0.471434000      4.529631000     -5.435816000
C        0.305055000      4.686644000     -3.433312000
H        0.274774000      5.773340000     -3.419232000
C        0.771874000      4.012219000     -2.299612000
C        0.232772000      0.373583000     -3.437461000
H        0.196419000     -0.005380000     -4.463598000
H       -0.678215000      0.047330000     -2.920747000
H        1.050554000     -0.109068000     -2.900789000
C        1.170717000      4.824345000     -1.087847000
H        1.009185000      4.278060000     -0.154241000
H        0.584277000      5.747698000     -1.044919000
H        2.226807000      5.119142000     -1.117557000
C       -2.158360000     -1.682919000     -1.213727000
C       -1.374214000     -2.702883000     -1.795363000
H       -0.316921000     -2.512866000     -1.949938000
C       -1.934505000     -3.933713000     -2.113277000
H       -1.331038000     -4.726170000     -2.547095000
C       -3.292002000     -4.184789000     -1.875553000
C       -4.088500000     -3.176265000     -1.326036000
H       -5.141809000     -3.341150000     -1.127743000
C       -3.522498000     -1.941644000     -1.003929000
H       -4.130189000     -1.167653000     -0.544971000
C       -5.096814000     -5.734381000     -1.954934000
H       -5.336509000     -5.644012000     -0.884912000
H       -5.255087000     -6.767849000     -2.272070000
H       -5.772954000     -5.076578000     -2.520368000
C        2.638511000     -1.232306000     -0.598215000
C        3.604811000     -0.670469000     -1.468938000
H        3.258761000     -0.219615000     -2.393928000
C        4.972951000     -0.687218000     -1.177645000
H        5.668682000     -0.251479000     -1.887180000
C        5.425343000     -1.262637000      0.011364000
C        4.495146000     -1.864484000      0.874918000
H        4.867187000     -2.332279000      1.782326000
C        3.143651000     -1.855898000      0.578896000
H        2.434678000     -2.326251000      1.251699000
C        7.701307000     -0.741770000     -0.446061000
H        7.716685000     -1.241644000     -1.424664000
H        8.668857000     -0.876325000      0.042178000
H        7.522277000      0.332430000     -0.604388000
C       -4.058728000      1.866561000      0.299260000
C       -2.725602000      2.062177000     -0.390865000
C       -1.883919000      3.239111000     -0.131494000
C       -2.319571000      4.312630000      0.835489000
C       -3.387091000      3.816986000      1.821656000
C       -4.529309000      3.105712000      1.083438000
O       -1.549448000      1.961201000      0.466665000
H       -4.803579000      1.604592000     -0.461517000
H       -2.582123000      1.518477000     -1.317189000
H       -1.193424000      3.543176000     -0.911191000
H       -1.442522000      4.700827000      1.370340000
H       -2.720040000      5.146664000      0.240963000
H       -2.927912000      3.136051000      2.545465000
H       -3.780085000      4.668291000      2.389846000
H       -5.318036000      2.819332000      1.789095000
H       -4.983960000      3.820388000      0.382717000
H       -3.969991000      0.991183000      0.950608000
105
TS2red  E = -2409.5698486 Imaginary frequency = 357.68i
Fe      -0.022588000      0.320796000      0.154586000
O        1.200845000     -1.053730000     -0.771278000
O       -1.698877000     -0.591046000     -0.410100000
O        6.599079000     -1.826667000      0.182316000
O       -3.377550000     -5.068910000     -3.201208000
N        1.744043000      0.845033000      1.340212000
N        1.302796000      1.884854000     -1.027214000
N       -0.308929000     -0.466928000      2.257938000
C        2.812106000      1.355911000      0.700437000
C        4.088072000      1.331385000      1.274026000
H        4.940680000      1.724312000      0.735543000
C        4.247398000      0.771304000      2.537392000
H        5.227733000      0.735679000      3.000885000
C        3.139235000      0.231127000      3.186452000
H        3.241538000     -0.231078000      4.161036000
C        1.901833000      0.258628000      2.537045000
C        0.690846000     -0.409336000      3.064870000
C        0.715792000     -1.003474000      4.447493000
H       -0.258617000     -1.419931000      4.704629000
H        0.988459000     -0.246275000      5.191196000
H        1.463009000     -1.803945000      4.504098000
C       -1.537960000     -1.077249000      2.623178000
C       -2.495371000     -0.300502000      3.297517000
C       -3.738453000     -0.880959000      3.569345000
H       -4.492911000     -0.291617000      4.084727000
C       -4.015923000     -2.191074000      3.179595000
H       -4.988948000     -2.626351000      3.389204000
C       -3.044540000     -2.939223000      2.516224000
H       -3.262226000     -3.954393000      2.196380000
C       -1.788730000     -2.399118000      2.223577000
C       -2.175402000      1.122437000      3.679566000
H       -1.415537000      1.171956000      4.471132000
H       -3.068639000      1.634376000      4.050524000
H       -1.785595000      1.666632000      2.811735000
C       -0.730469000     -3.201548000      1.512185000
H        0.057788000     -3.522394000      2.208491000
H       -0.248073000     -2.623286000      0.719043000
H       -1.164252000     -4.097860000      1.061227000
C        2.516258000      1.985715000     -0.607569000
C        3.617902000      2.725216000     -1.319006000
H        3.261927000      3.126493000     -2.268621000
H        4.450549000      2.040611000     -1.511946000
H        3.998615000      3.551844000     -0.707846000
C        0.814626000      2.665038000     -2.106487000
C        0.453838000      2.063330000     -3.324616000
C       -0.149243000      2.864451000     -4.302676000
H       -0.431672000      2.406640000     -5.247455000
C       -0.394578000      4.216641000     -4.083425000
H       -0.869825000      4.817843000     -4.853253000
C       -0.041652000      4.792326000     -2.862822000
H       -0.253835000      5.841437000     -2.673477000
C        0.558636000      4.033298000     -1.856989000
C        0.720026000      0.604653000     -3.593756000
H        1.656672000      0.478270000     -4.155369000
H       -0.080258000      0.168993000     -4.200930000
H        0.814296000      0.024819000     -2.672909000
C        0.834008000      4.631982000     -0.499362000
H        0.408464000      3.998534000      0.287187000
H        0.390122000      5.629156000     -0.424704000
H        1.906590000      4.735863000     -0.293797000
C       -2.101829000     -1.672599000     -1.076919000
C       -1.306751000     -2.294866000     -2.067683000
H       -0.310780000     -1.908349000     -2.242417000
C       -1.761375000     -3.418418000     -2.743209000
H       -1.144613000     -3.904334000     -3.493821000
C       -3.024827000     -3.960089000     -2.468578000
C       -3.825326000     -3.363138000     -1.490674000
H       -4.803023000     -3.763984000     -1.246347000
C       -3.362558000     -2.237044000     -0.805524000
H       -3.967991000     -1.799012000     -0.020268000
C       -4.635293000     -5.650309000     -2.934083000
H       -4.711258000     -5.997450000     -1.893430000
H       -4.725142000     -6.507146000     -3.605515000
H       -5.459143000     -4.949193000     -3.131073000
C        2.486536000     -1.271043000     -0.599016000
C        3.458888000     -0.779244000     -1.502685000
H        3.119795000     -0.257071000     -2.390047000
C        4.830375000     -0.952991000     -1.287005000
H        5.531930000     -0.559971000     -2.015518000
C        5.278188000     -1.624615000     -0.148225000
C        4.334400000     -2.161816000      0.742030000
H        4.699303000     -2.705378000      1.609197000
C        2.978216000     -1.994449000      0.522550000
H        2.253691000     -2.411249000      1.215301000
C        7.570756000     -1.325189000     -0.709424000
H        7.483122000     -1.780025000     -1.706169000
H        8.542265000     -1.581388000     -0.281247000
H        7.499823000     -0.232153000     -0.816347000
C       -4.057517000      1.065714000      0.339335000
C       -2.984586000      1.350431000     -0.652230000
C       -2.152850000      2.554896000     -0.509134000
C       -2.866792000      3.797106000      0.023312000
C       -3.822825000      3.466095000      1.174378000
C       -4.795840000      2.351549000      0.772814000
O       -1.345444000      1.915083000      0.456766000
H       -4.751732000      0.327940000     -0.073226000
H       -2.923678000      0.753544000     -1.550110000
H       -1.610894000      2.799189000     -1.427626000
H       -2.102178000      4.516643000      0.339927000
H       -3.424318000      4.259952000     -0.804629000
H       -3.241700000      3.149298000      2.045352000
H       -4.382154000      4.362908000      1.467877000
H       -5.471626000      2.106904000      1.600908000
H       -5.427215000      2.703750000     -0.055113000
H       -3.595484000      0.593033000      1.210755000
105
3bred  E = -2409.6477746
Fe       0.064418000      0.606358000      0.387828000
O        1.043524000     -1.053287000     -0.199757000
O       -1.909521000     -0.067300000     -1.074070000
O        6.388209000     -2.443645000      0.225429000
O       -2.885296000     -4.748228000     -3.899306000
N        1.921317000      1.095452000      1.412748000
N        1.268853000      1.867428000     -1.046909000
N       -0.066773000     -0.200362000      2.614137000
C        2.918671000      1.492997000      0.608663000
C        4.256116000      1.385468000      1.009092000
H        5.057556000      1.689490000      0.347608000
C        4.538062000      0.839222000      2.256199000
H        5.566251000      0.729105000      2.584591000
C        3.490697000      0.398379000      3.066327000
H        3.694729000     -0.064109000      4.024495000
C        2.182715000      0.514584000      2.591942000
C        0.996246000     -0.039837000      3.311112000
C        1.138232000     -0.403073000      4.765949000
H        0.182643000     -0.737472000      5.171814000
H        1.498988000      0.451458000      5.349364000
H        1.868096000     -1.213113000      4.883791000
C       -1.304411000     -0.624380000      3.152952000
C       -2.097886000      0.304942000      3.853660000
C       -3.375446000     -0.097719000      4.253322000
H       -4.006151000      0.611823000      4.782517000
C       -3.852244000     -1.375578000      3.962949000
H       -4.851037000     -1.667075000      4.274839000
C       -3.051107000     -2.271613000      3.256935000
H       -3.424849000     -3.262727000      3.013620000
C       -1.769577000     -1.911640000      2.830626000
C       -1.605723000      1.711942000      4.081851000
H       -0.723833000      1.746075000      4.733994000
H       -2.384569000      2.319217000      4.552517000
H       -1.336954000      2.165325000      3.119988000
C       -0.899652000     -2.857248000      2.043946000
H       -0.097952000     -3.275117000      2.669451000
H       -0.411410000     -2.349167000      1.205835000
H       -1.486176000     -3.694391000      1.654517000
C        2.492786000      2.058384000     -0.704418000
C        3.506829000      2.805180000     -1.527407000
H        3.043938000      3.217834000     -2.424725000
H        4.309479000      2.121071000     -1.828549000
H        3.963477000      3.618601000     -0.952373000
C        0.652183000      2.522171000     -2.143738000
C        0.289050000      1.786778000     -3.284543000
C       -0.432176000      2.443296000     -4.287234000
H       -0.717279000      1.884567000     -5.174939000
C       -0.796882000      3.781129000     -4.156844000
H       -1.362826000      4.271524000     -4.943746000
C       -0.453915000      4.482054000     -3.001298000
H       -0.766909000      5.515527000     -2.877390000
C        0.263224000      3.867405000     -1.972163000
C        0.668484000      0.336877000     -3.426060000
H        1.686162000      0.230053000     -3.827470000
H       -0.010613000     -0.178321000     -4.111248000
H        0.641817000     -0.180506000     -2.464703000
C        0.517329000      4.578432000     -0.665879000
H        0.094748000      3.993785000      0.160883000
H        0.049448000      5.567254000     -0.671585000
H        1.585951000      4.720557000     -0.461458000
C       -2.247536000     -1.207635000     -1.775776000
C       -1.284908000     -2.226636000     -1.821712000
H       -0.349887000     -2.081230000     -1.291258000
C       -1.530643000     -3.386022000     -2.541659000
H       -0.789572000     -4.178184000     -2.584399000
C       -2.742490000     -3.563280000     -3.224176000
C       -3.704143000     -2.554398000     -3.173118000
H       -4.654606000     -2.658962000     -3.683159000
C       -3.455368000     -1.379061000     -2.451827000
H       -4.223769000     -0.616538000     -2.429579000
C       -4.095281000     -4.958642000     -4.598292000
H       -4.961650000     -4.950340000     -3.921938000
H       -4.011238000     -5.943223000     -5.062798000
H       -4.249572000     -4.201538000     -5.380027000
C        2.316420000     -1.405405000     -0.151400000
C        3.237165000     -1.054317000     -1.165197000
H        2.870499000     -0.516714000     -2.030894000
C        4.591617000     -1.389780000     -1.082653000
H        5.255243000     -1.100090000     -1.890613000
C        5.073674000     -2.085806000      0.028202000
C        4.174447000     -2.476762000      1.030337000
H        4.560135000     -3.039894000      1.875718000
C        2.830272000     -2.148588000      0.942977000
H        2.137995000     -2.455368000      1.720942000
C        7.308669000     -2.107554000     -0.790032000
H        7.047496000     -2.577174000     -1.748826000
H        8.280274000     -2.480974000     -0.459378000
H        7.372361000     -1.019154000     -0.939037000
C       -3.789111000      0.199627000      0.465923000
C       -2.967541000      0.826637000     -0.656248000
C       -2.278027000      2.130738000     -0.223707000
C       -3.341732000      3.108359000      0.307608000
C       -4.184348000      2.498952000      1.434220000
C       -4.841388000      1.187844000      0.984779000
O       -1.290952000      1.882563000      0.730051000
H       -4.259092000     -0.727811000      0.121484000
H       -3.598369000      1.056930000     -1.524155000
H       -1.839233000      2.572319000     -1.133266000
H       -2.825780000      4.012340000      0.651949000
H       -3.998740000      3.407367000     -0.523543000
H       -3.536631000      2.294171000      2.291558000
H       -4.947331000      3.214492000      1.767145000
H       -5.392677000      0.730257000      1.814732000
H       -5.576190000      1.398468000      0.192341000
H       -3.105044000     -0.064010000      1.275207000
122
4bred  E = -2719.5327267
Fe       0.106651000     -1.035016000      0.595617000
O       -0.194460000      0.683818000     -0.598497000
O       -4.102608000     -1.937269000      1.289602000
O        3.368180000      2.875469000     -4.231742000
O       -7.359899000     -4.254568000     -2.552682000
N        2.144509000     -0.932397000     -0.143938000
N        1.387658000     -0.058780000      2.201622000
N        0.227549000     -2.201610000     -1.437331000
C        3.043322000     -0.209970000      0.545730000
C        4.260671000      0.183097000     -0.020554000
H        4.984585000      0.739997000      0.561863000
C        4.502745000     -0.108758000     -1.359447000
H        5.425500000      0.207375000     -1.834835000
C        3.528285000     -0.779957000     -2.092878000
H        3.669034000     -0.967217000     -3.149246000
C        2.354116000     -1.182305000     -1.450892000
C        1.270881000     -1.927973000     -2.139585000
C        1.469930000     -2.310392000     -3.581984000
H        0.590787000     -2.826557000     -3.968488000
H        2.342702000     -2.962422000     -3.702098000
H        1.642670000     -1.407003000     -4.175921000
C       -0.779693000     -3.085552000     -1.911354000
C       -0.481068000     -4.464271000     -1.977003000
C       -1.496504000     -5.345808000     -2.359560000
H       -1.276751000     -6.409907000     -2.402235000
C       -2.777728000     -4.883017000     -2.651167000
H       -3.564413000     -5.581264000     -2.922566000
C       -3.051372000     -3.521096000     -2.578430000
H       -4.050495000     -3.156685000     -2.792807000
C       -2.063695000     -2.598792000     -2.216641000
C        0.878818000     -4.989815000     -1.582634000
H        1.650826000     -4.760495000     -2.327520000
H        0.848632000     -6.078723000     -1.476136000
H        1.196019000     -4.557987000     -0.627939000
C       -2.371680000     -1.124850000     -2.231034000
H       -2.163087000     -0.704231000     -3.225288000
H       -1.776217000     -0.550930000     -1.516140000
H       -3.433751000     -0.962203000     -2.033114000
C        2.609377000      0.215208000      1.893062000
C        3.566033000      0.985636000      2.764375000
H        3.101068000      1.242360000      3.716504000
H        3.871375000      1.913037000      2.265993000
H        4.473717000      0.402600000      2.958387000
C        0.833786000      0.330602000      3.452542000
C        0.008543000      1.469628000      3.501620000
C       -0.595850000      1.788981000      4.720721000
H       -1.239903000      2.662887000      4.770577000
C       -0.394952000      1.005587000      5.856459000
H       -0.889554000      1.260605000      6.789072000
C        0.441365000     -0.105774000      5.788923000
H        0.611224000     -0.716234000      6.672263000
C        1.077871000     -0.454996000      4.592660000
C       -0.174773000      2.343320000      2.288081000
H        0.728061000      2.942178000      2.101616000
H       -1.002009000      3.043371000      2.440248000
H       -0.360799000      1.765967000      1.375785000
C        2.035171000     -1.618938000      4.538115000
H        1.998893000     -2.124006000      3.570499000
H        1.808624000     -2.350029000      5.319860000
H        3.071937000     -1.288521000      4.691736000
C       -4.923234000     -2.445218000      0.330806000
C       -5.600268000     -1.696555000     -0.643842000
H       -5.506783000     -0.618702000     -0.680503000
C       -6.403083000     -2.337178000     -1.585763000
H       -6.927802000     -1.764119000     -2.343666000
C       -6.552259000     -3.726898000     -1.577059000
C       -5.887561000     -4.476591000     -0.599254000
H       -5.978722000     -5.555743000     -0.562452000
C       -5.084913000     -3.834669000      0.340772000
H       -4.562183000     -4.406963000      1.099894000
C       -7.492573000     -5.660636000     -2.598165000
H       -6.523158000     -6.154309000     -2.758063000
H       -8.149853000     -5.876923000     -3.442664000
H       -7.943971000     -6.057571000     -1.678129000
C        0.630334000      1.260470000     -1.438107000
C        1.651080000      2.152578000     -1.018177000
H        1.711578000      2.399269000      0.036629000
C        2.564461000      2.709066000     -1.910552000
H        3.329936000      3.377644000     -1.530582000
C        2.498211000      2.400536000     -3.274995000
C        1.474545000      1.562997000     -3.731373000
H        1.409981000      1.359338000     -4.797130000
C        0.567698000      1.004654000     -2.839221000
H       -0.222363000      0.358976000     -3.204018000
C        4.412177000      3.716904000     -3.795197000
H        4.030158000      4.638768000     -3.333938000
H        4.991404000      3.974782000     -4.684605000
H        5.067939000      3.209647000     -3.071102000
C       -4.959556000      0.255573000      1.964891000
C       -3.806151000     -0.528847000      1.323588000
C       -2.511558000     -0.373869000      2.143862000
C       -2.750666000     -0.819602000      3.596328000
C       -3.894462000     -0.034001000      4.246844000
C       -5.184522000     -0.159572000      3.425681000
O       -1.470172000     -1.075505000      1.575347000
H       -5.881747000      0.123370000      1.388580000
H       -3.603479000     -0.186299000      0.302987000
H       -2.310972000      0.713018000      2.152865000
H       -2.986771000     -1.890816000      3.589987000
H       -1.821701000     -0.690664000      4.156802000
C       -1.433022000     -5.367786000      1.252435000
C       -1.166063000     -3.931459000      1.654230000
C       -0.191820000     -3.603114000      2.705883000
C        0.593417000     -4.692114000      3.401112000
C        0.617030000     -6.004136000      2.605479000
C       -0.803805000     -6.403984000      2.196573000
O        0.157975000     -3.386223000      1.316853000
H       -2.519274000     -5.508591000      1.206300000
H       -1.940985000     -3.197232000      1.462367000
H       -0.346148000     -2.674344000      3.249062000
H        1.614267000     -4.343506000      3.598032000
H        0.125421000     -4.862434000      4.381811000
H        1.238023000     -5.877592000      1.710122000
H        1.081092000     -6.791529000      3.211159000
H       -0.807127000     -7.391110000      1.718823000
H       -1.416647000     -6.493630000      3.105089000
H       -1.075364000     -5.512493000      0.231086000
H       -3.608247000      1.026000000      4.317257000
H       -4.061735000     -0.379915000      5.275024000
H       -5.527460000     -1.201796000      3.447231000
H       -5.985257000      0.448760000      3.864540000
H       -4.705321000      1.323596000      1.915487000
122
TS5bred  E = -2719.4768506  Imaginary frequency = 375.20i
Fe       0.283287000     -1.227650000      0.452346000
O        0.010829000      0.792685000     -0.172931000
O       -4.392638000     -2.082853000      1.006469000
O        3.640719000      3.925266000     -2.958165000
O       -7.835951000     -5.794387000     -1.256522000
N        2.302072000     -0.953831000     -0.358946000
N        1.672356000     -0.198213000      2.082565000
N        0.371299000     -2.246157000     -1.554444000
C        3.131802000     -0.078605000      0.236800000
C        4.255726000      0.429787000     -0.419229000
H        4.898033000      1.150743000      0.069788000
C        4.518574000      0.020789000     -1.723627000
H        5.380408000      0.406977000     -2.257290000
C        3.639632000     -0.861594000     -2.344729000
H        3.800453000     -1.166915000     -3.371606000
C        2.515782000     -1.302130000     -1.639398000
C        1.440950000     -2.104440000     -2.258364000
C        1.628725000     -2.636132000     -3.654351000
H        0.762101000     -3.220747000     -3.964601000
H        2.523800000     -3.265040000     -3.717917000
H        1.759152000     -1.806367000     -4.359326000
C       -0.726775000     -3.023226000     -2.007749000
C       -0.666883000     -4.421876000     -1.876150000
C       -1.804929000     -5.165905000     -2.209827000
H       -1.779108000     -6.246377000     -2.091320000
C       -2.960611000     -4.538643000     -2.669252000
H       -3.847733000     -5.121243000     -2.897968000
C       -2.979446000     -3.153170000     -2.824911000
H       -3.874111000     -2.665015000     -3.199479000
C       -1.871107000     -2.369685000     -2.494120000
C        0.586057000     -5.078820000     -1.355698000
H        1.405317000     -5.033245000     -2.085612000
H        0.404954000     -6.135024000     -1.135533000
H        0.924142000     -4.576439000     -0.442701000
C       -1.873479000     -0.874895000     -2.681233000
H       -1.250961000     -0.585608000     -3.539330000
H       -1.471495000     -0.353734000     -1.806331000
H       -2.885790000     -0.507968000     -2.878764000
C        2.774331000      0.283883000      1.630946000
C        3.718498000      1.151077000      2.419831000
H        3.330825000      1.329924000      3.423414000
H        3.846570000      2.112519000      1.912932000
H        4.704965000      0.682140000      2.500818000
C        1.306737000     -0.091360000      3.451264000
C        0.386089000      0.880304000      3.881133000
C       -0.025533000      0.848741000      5.219181000
H       -0.743839000      1.590475000      5.559611000
C        0.464039000     -0.106943000      6.106095000
H        0.124901000     -0.118319000      7.138136000
C        1.393771000     -1.047691000      5.663804000
H        1.784288000     -1.794503000      6.350787000
C        1.830907000     -1.056666000      4.336614000
C       -0.108978000      1.954594000      2.946981000
H        0.614075000      2.781150000      2.899233000
H       -1.053649000      2.375493000      3.305091000
H       -0.246416000      1.583963000      1.925994000
C        2.827176000     -2.078259000      3.845224000
H        2.493889000     -2.525094000      2.900828000
H        2.962537000     -2.873360000      4.587057000
H        3.814432000     -1.627132000      3.662073000
C       -5.269919000     -2.939742000      0.414383000
C       -5.786177000     -2.806168000     -0.883072000
H       -5.528637000     -1.952902000     -1.496178000
C       -6.636895000     -3.778069000     -1.402146000
H       -7.036884000     -3.681527000     -2.406694000
C       -7.000713000     -4.895110000     -0.644221000
C       -6.511030000     -5.019997000      0.660615000
H       -6.782731000     -5.864668000      1.282798000
C       -5.659166000     -4.045159000      1.178831000
H       -5.280379000     -4.130870000      2.192554000
C       -8.228181000     -6.930899000     -0.513247000
H       -7.363757000     -7.544840000     -0.223789000
H       -8.878917000     -7.512849000     -1.168870000
H       -8.783919000     -6.651858000      0.392837000
C        0.842524000      1.576200000     -0.819342000
C        1.568439000      2.607796000     -0.168971000
H        1.384697000      2.780476000      0.883686000
C        2.493041000      3.412456000     -0.841523000
H        3.013487000      4.189072000     -0.290184000
C        2.737301000      3.211482000     -2.201041000
C        2.010164000      2.224251000     -2.882440000
H        2.192382000      2.095756000     -3.946229000
C        1.093018000      1.429743000     -2.215275000
H        0.538036000      0.669767000     -2.754521000
C        4.362030000      4.946529000     -2.305839000
H        3.696273000      5.719954000     -1.897340000
H        5.012207000      5.394530000     -3.060606000
H        4.980470000      4.549961000     -1.486229000
C       -4.949340000      0.205695000      0.355768000
C       -3.919262000     -0.929149000      0.282331000
C       -2.591468000     -0.504913000      0.927639000
C       -2.846786000     -0.123151000      2.398375000
C       -3.841862000      1.040442000      2.487131000
C       -5.168021000      0.676900000      1.801866000
O       -1.611483000     -1.482707000      0.773696000
H       -5.900872000     -0.113519000     -0.085498000
H       -3.717610000     -1.227819000     -0.748639000
H       -2.273616000      0.411955000      0.403263000
H       -3.262796000     -0.984736000      2.935511000
H       -1.894996000      0.123786000      2.872452000
C       -1.986971000     -4.436907000      1.371222000
C       -1.412677000     -3.362557000      2.217585000
C       -0.037360000     -3.477542000      2.720289000
C        0.389595000     -4.882423000      3.147841000
C       -0.087293000     -5.958291000      2.164232000
C       -1.592088000     -5.837666000      1.891518000
O        0.470747000     -3.081519000      1.465883000
H       -3.069517000     -4.319686000      1.304229000
H       -2.057830000     -2.576355000      2.565160000
H        0.176852000     -2.755614000      3.518255000
H        1.482940000     -4.894657000      3.241662000
H       -0.024815000     -5.079990000      4.148616000
H        0.464630000     -5.853525000      1.226719000
H        0.141146000     -6.954983000      2.561763000
H       -1.915227000     -6.587239000      1.158425000
H       -2.145988000     -6.047287000      2.818577000
H       -1.612804000     -4.303531000      0.353275000
H       -3.407032000      1.924027000      1.997287000
H       -4.021508000      1.315827000      3.534572000
H       -5.653318000     -0.130443000      2.364944000
H       -5.855885000      1.531394000      1.813793000
H       -4.575790000      1.037933000     -0.256490000
122
6bred  E = -2719.5740387
Fe       0.491441000     -1.481963000      0.580224000
O       -0.172062000      0.301978000     -0.174691000
O       -4.558384000     -1.741681000      1.251279000
O        2.308927000      3.679498000     -3.810265000
O       -7.316246000     -4.827426000     -2.440747000
N        2.408852000     -0.953585000     -0.332353000
N        1.899269000     -0.296556000      2.213869000
N        0.499152000     -2.415706000     -1.456903000
C        3.256509000     -0.121104000      0.289062000
C        4.235955000      0.579479000     -0.418296000
H        4.924818000      1.238079000      0.096615000
C        4.275056000      0.462325000     -1.807689000
H        5.000811000      1.024953000     -2.385695000
C        3.354953000     -0.359075000     -2.447771000
H        3.338795000     -0.430506000     -3.527870000
C        2.426100000     -1.062109000     -1.671475000
C        1.417244000     -1.990861000     -2.251005000
C        1.542904000     -2.383188000     -3.697638000
H        0.789564000     -3.127546000     -3.958839000
H        2.537637000     -2.789095000     -3.912910000
H        1.400464000     -1.499969000     -4.331953000
C       -0.399005000     -3.462343000     -1.805881000
C        0.019236000     -4.782783000     -1.549236000
C       -0.901869000     -5.813796000     -1.753946000
H       -0.596186000     -6.836618000     -1.549619000
C       -2.204553000     -5.542754000     -2.171900000
H       -2.915165000     -6.354008000     -2.301372000
C       -2.600969000     -4.227187000     -2.400375000
H       -3.624133000     -4.007726000     -2.692359000
C       -1.705669000     -3.167061000     -2.225227000
C        1.384162000     -5.048476000     -0.966921000
H        2.193140000     -4.691909000     -1.616893000
H        1.532451000     -6.120598000     -0.806768000
H        1.477160000     -4.530636000     -0.003288000
C       -2.131201000     -1.742847000     -2.455954000
H       -1.729632000     -1.354823000     -3.402056000
H       -1.767401000     -1.088450000     -1.657290000
H       -3.220574000     -1.673336000     -2.509376000
C        3.042557000      0.054115000      1.756516000
C        4.151308000      0.665067000      2.575543000
H        3.889957000      0.665132000      3.634364000
H        4.327474000      1.701549000      2.263322000
H        5.088859000      0.115617000      2.435432000
C        1.567434000     -0.239624000      3.588160000
C        0.680716000      0.763421000      4.017712000
C        0.262490000      0.750023000      5.351514000
H       -0.422929000      1.521089000      5.694307000
C        0.701761000     -0.238780000      6.230492000
H        0.360054000     -0.242495000      7.261556000
C        1.573435000     -1.228930000      5.779426000
H        1.905842000     -2.010819000      6.457345000
C        2.021370000     -1.253394000      4.455126000
C        0.213253000      1.819624000      3.050522000
H        1.009681000      2.546454000      2.838171000
H       -0.636103000      2.374995000      3.458899000
H       -0.073792000      1.380158000      2.089096000
C        2.906115000     -2.360993000      3.941573000
H        2.446639000     -2.818402000      3.056240000
H        3.043851000     -3.128465000      4.709194000
H        3.902695000     -1.996664000      3.658802000
C       -5.268417000     -2.447316000      0.319878000
C       -5.595062000     -1.980163000     -0.961138000
H       -5.325676000     -0.978947000     -1.274066000
C       -6.278986000     -2.803802000     -1.852510000
H       -6.533145000     -2.451056000     -2.847018000
C       -6.660313000     -4.097781000     -1.484543000
C       -6.364021000     -4.554910000     -0.194875000
H       -6.650623000     -5.549186000      0.126456000
C       -5.675848000     -3.730834000      0.694006000
H       -5.423493000     -4.084209000      1.688322000
C       -7.694003000     -6.149680000     -2.109545000
H       -6.821437000     -6.769097000     -1.859421000
H       -8.182329000     -6.556547000     -2.997053000
H       -8.398761000     -6.171611000     -1.266854000
C        0.395731000      1.143750000     -1.019012000
C        1.241576000      2.188787000     -0.578475000
H        1.392623000      2.309917000      0.488607000
C        1.883616000      3.049993000     -1.468801000
H        2.526635000      3.829462000     -1.073578000
C        1.704777000      2.900255000     -2.847844000
C        0.844521000      1.900134000     -3.313677000
H        0.690279000      1.808811000     -4.385608000
C        0.209517000      1.042089000     -2.424836000
H       -0.454289000      0.274822000     -2.800832000
C        3.170069000      4.703735000     -3.364889000
H        2.643547000      5.437962000     -2.738596000
H        3.545557000      5.201220000     -4.261869000
H        4.020009000      4.301942000     -2.792563000
C       -4.576640000      0.686293000      0.981390000
C       -3.780346000     -0.614170000      0.814538000
C       -2.497616000     -0.562041000      1.644824000
C       -2.781316000     -0.305588000      3.125342000
C       -3.554313000      1.014042000      3.275698000
C       -4.855116000      0.987690000      2.460602000
O       -1.654103000     -1.684582000      1.363757000
H       -5.514922000      0.619882000      0.419093000
H       -3.490498000     -0.767234000     -0.227093000
H       -1.922954000      0.277175000      1.242759000
H       -3.388690000     -1.114251000      3.545428000
H       -1.837550000     -0.276006000      3.678521000
C       -2.146341000     -4.051826000      1.175733000
C       -1.748467000     -2.922960000      2.114777000
C       -0.348356000     -3.149736000      2.718257000
C       -0.277063000     -4.528184000      3.396275000
C       -0.688731000     -5.663247000      2.452042000
C       -2.090532000     -5.410107000      1.883338000
O        0.621646000     -3.014295000      1.717391000
H       -3.134745000     -3.864748000      0.756824000
H       -2.490298000     -2.813947000      2.909306000
H       -0.203220000     -2.381996000      3.498789000
H        0.743607000     -4.678139000      3.767167000
H       -0.941950000     -4.525106000      4.274135000
H        0.028805000     -5.716161000      1.624787000
H       -0.651387000     -6.626962000      2.976510000
H       -2.369878000     -6.199370000      1.174628000
H       -2.828626000     -5.441542000      2.700591000
H       -1.440563000     -4.063109000      0.348255000
H       -2.925911000      1.846727000      2.929616000
H       -3.771039000      1.199820000      4.334627000
H       -5.518745000      0.211233000      2.861470000
H       -5.385760000      1.942831000      2.553249000
H       -3.991434000      1.502922000      0.536702000
105
1box  E = -2409.4343406
Fe       0.015351000     -0.202442000      0.035113000
O        1.083703000      1.363242000      0.429472000
O       -1.685862000      0.431272000      0.657429000
O        6.499959000      2.093391000     -0.396460000
O       -4.485518000      5.077332000      1.245042000
N        1.645343000     -0.953291000     -1.110011000
N        1.339231000     -1.461021000      1.486731000
N       -0.437945000      0.302135000     -2.135873000
C        2.745896000     -1.294295000     -0.421639000
C        3.986787000     -1.396924000     -1.063476000
H        4.878071000     -1.659442000     -0.509294000
C        4.056908000     -1.142066000     -2.429464000
H        5.005358000     -1.222456000     -2.949953000
C        2.909870000     -0.747797000     -3.119011000
H        2.956742000     -0.509454000     -4.174418000
C        1.714932000     -0.623493000     -2.406676000
C        0.476303000     -0.016459000     -2.979960000
C        0.411326000      0.253343000     -4.456177000
H       -0.546691000      0.698961000     -4.724713000
H        0.550359000     -0.672747000     -5.025061000
H        1.210267000      0.943306000     -4.751612000
C       -1.660012000      0.937628000     -2.510206000
C       -2.727991000      0.156013000     -2.983892000
C       -3.958331000      0.786485000     -3.197233000
H       -4.795717000      0.194570000     -3.556880000
C       -4.113547000      2.152394000     -2.969582000
H       -5.076696000      2.624991000     -3.137050000
C       -3.027618000      2.912295000     -2.541445000
H       -3.138939000      3.980483000     -2.379072000
C       -1.782382000      2.323688000     -2.303302000
C       -2.534880000     -1.306615000     -3.291317000
H       -2.019934000     -1.446655000     -4.251564000
H       -3.497232000     -1.820974000     -3.366988000
H       -1.937184000     -1.797460000     -2.520679000
C       -0.592503000      3.153338000     -1.896319000
H        0.107756000      3.267230000     -2.735877000
H       -0.038717000      2.697952000     -1.071700000
H       -0.905694000      4.155146000     -1.592116000
C        2.543937000     -1.577157000      1.027179000
C        3.753394000     -1.958726000      1.834553000
H        3.506885000     -2.040351000      2.892981000
H        4.518982000     -1.186720000      1.708676000
H        4.177236000     -2.910695000      1.497668000
C        0.987776000     -1.945893000      2.780239000
C        0.373726000     -1.074418000      3.706750000
C       -0.036845000     -1.593348000      4.938015000
H       -0.486472000     -0.918135000      5.661103000
C        0.114025000     -2.941625000      5.247718000
H       -0.220868000     -3.324580000      6.206722000
C        0.691630000     -3.796216000      4.314896000
H        0.799415000     -4.853536000      4.541184000
C        1.144918000     -3.325112000      3.078252000
C        0.143418000      0.390571000      3.429738000
H        0.375810000      0.985683000      4.319415000
H       -0.909071000      0.572605000      3.183802000
H        0.731031000      0.769844000      2.595663000
C        1.738461000     -4.330814000      2.115709000
H        1.672013000     -4.014916000      1.071199000
H        1.219624000     -5.289884000      2.208468000
H        2.795862000     -4.521973000      2.333836000
C       -2.358874000      1.533869000      0.824449000
C       -1.723971000      2.757167000      1.189835000
H       -0.648996000      2.751285000      1.329999000
C       -2.465990000      3.907829000      1.323014000
H       -2.004478000      4.852068000      1.592807000
C       -3.863391000      3.890632000      1.103255000
C       -4.509263000      2.685804000      0.759265000
H       -5.577807000      2.660479000      0.584299000
C       -3.765933000      1.527708000      0.628649000
H       -4.236634000      0.594729000      0.338071000
C       -5.895381000      5.146588000      1.043537000
H       -6.160946000      4.856347000      0.020196000
H       -6.166445000      6.188802000      1.210924000
H       -6.426993000      4.508084000      1.758334000
C        2.392446000      1.583318000      0.272674000
C        3.300545000      1.385341000      1.328562000
H        2.917166000      1.097267000      2.301604000
C        4.677237000      1.556218000      1.151114000
H        5.340109000      1.407133000      1.995879000
C        5.179491000      1.925805000     -0.100691000
C        4.280818000      2.163164000     -1.155148000
H        4.684775000      2.481127000     -2.111372000
C        2.917716000      2.003360000     -0.970960000
H        2.229556000      2.198759000     -1.786014000
C        7.439514000      1.937066000      0.654566000
H        7.254967000      2.651488000      1.466938000
H        8.418745000      2.131853000      0.215464000
H        7.420443000      0.916785000      1.062415000
C       -3.652366000     -2.521712000     -0.066640000
C       -2.320745000     -2.362295000      0.634455000
C       -1.252728000     -3.362542000      0.501518000
C       -1.442009000     -4.607137000     -0.325513000
C       -2.601717000     -4.493222000     -1.325662000
C       -3.861138000     -3.930741000     -0.653326000
O       -1.170755000     -2.107025000     -0.240106000
H       -4.448189000     -2.299126000      0.653612000
H       -2.302312000     -1.719132000      1.507814000
H       -0.529606000     -3.419248000      1.305043000
H       -0.502145000     -4.854726000     -0.835352000
H       -1.639400000     -5.426124000      0.380510000
H       -2.305171000     -3.855146000     -2.163645000
H       -2.813183000     -5.483028000     -1.743981000
H       -4.694919000     -3.912315000     -1.363465000
H       -4.157418000     -4.611336000      0.156270000
H       -3.716076000     -1.752980000     -0.844332000
105
TS2box  E = -2409.3891176 Imaginary frequency = 361.58i
Fe      -0.044368000      0.373565000      0.137766000
O        1.170911000     -1.007294000     -0.486301000
O       -1.579135000     -0.449292000     -0.689474000
O        6.577132000     -1.937728000      0.083631000
O       -3.138256000     -5.195883000     -2.995885000
N        1.666909000      0.927454000      1.364026000
N        1.233625000      1.884900000     -1.052399000
N       -0.349150000     -0.523174000      2.189684000
C        2.723997000      1.455529000      0.729307000
C        3.996905000      1.447867000      1.313749000
H        4.846722000      1.867676000      0.791404000
C        4.154954000      0.868762000      2.567800000
H        5.130431000      0.848059000      3.041635000
C        3.053959000      0.286740000      3.197897000
H        3.163280000     -0.198047000      4.160243000
C        1.822627000      0.306268000      2.541482000
C        0.613378000     -0.406436000      3.033567000
C        0.613100000     -0.977531000      4.422389000
H       -0.337282000     -1.462633000      4.644876000
H        0.800017000     -0.193299000      5.164223000
H        1.414095000     -1.719452000      4.521480000
C       -1.597353000     -1.121711000      2.524096000
C       -2.530348000     -0.369161000      3.264329000
C       -3.794854000     -0.927202000      3.481254000
H       -4.529569000     -0.360394000      4.046806000
C       -4.115601000     -2.190928000      2.985124000
H       -5.103215000     -2.607283000      3.158940000
C       -3.164465000     -2.921557000      2.276718000
H       -3.408529000     -3.908494000      1.894654000
C       -1.887147000     -2.405175000      2.033068000
C       -2.172817000      0.994787000      3.800127000
H       -1.493620000      0.928492000      4.659684000
H       -3.068673000      1.520363000      4.142078000
H       -1.681387000      1.599392000      3.031683000
C       -0.839210000     -3.220817000      1.321144000
H       -0.188117000     -3.728195000      2.047101000
H       -0.200046000     -2.605927000      0.683856000
H       -1.303052000     -3.990691000      0.699294000
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C        3.517018000      2.821692000     -1.293016000
H        3.170741000      3.213211000     -2.249493000
H        4.361262000      2.146174000     -1.472917000
H        3.882252000      3.652284000     -0.679378000
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H       -0.537567000      2.203979000     -5.274451000
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H        0.291680000      5.665503000     -0.631257000
H        1.887031000      4.926136000     -0.572422000
C       -1.961810000     -1.591848000     -1.257461000
C       -1.085589000     -2.366509000     -2.056056000
H       -0.065752000     -2.031844000     -2.183021000
C       -1.513829000     -3.555092000     -2.614887000
H       -0.848968000     -4.159386000     -3.223393000
C       -2.826158000     -4.019633000     -2.401309000
C       -3.704102000     -3.265879000     -1.606957000
H       -4.715047000     -3.606019000     -1.417001000
C       -3.271680000     -2.067782000     -1.048213000
H       -3.934582000     -1.507149000     -0.400776000
C       -4.447661000     -5.719998000     -2.815613000
H       -4.652362000     -5.922734000     -1.756816000
H       -4.474369000     -6.654606000     -3.376385000
H       -5.208156000     -5.034524000     -3.209589000
C        2.472169000     -1.263890000     -0.412991000
C        3.380043000     -0.781889000     -1.377945000
H        2.994144000     -0.243112000     -2.234814000
C        4.755151000     -0.993407000     -1.254301000
H        5.418869000     -0.614827000     -2.023287000
C        5.257696000     -1.695139000     -0.152824000
C        4.360641000     -2.217680000      0.795748000
H        4.767199000     -2.789044000      1.624478000
C        2.997978000     -2.013592000      0.665696000
H        2.305849000     -2.427994000      1.391782000
C        7.518108000     -1.498659000     -0.883359000
H        7.332982000     -1.961361000     -1.861049000
H        8.496378000     -1.808885000     -0.514250000
H        7.500758000     -0.405600000     -0.993153000
C       -4.037718000      1.135561000      0.445330000
C       -3.019727000      1.476122000     -0.566041000
C       -2.090296000      2.602520000     -0.330651000
C       -2.749384000      3.832689000      0.296087000
C       -3.688079000      3.464592000      1.449278000
C       -4.713394000      2.414042000      1.013049000
O       -1.265884000      1.891169000      0.569142000
H       -4.772925000      0.441677000      0.028718000
H       -3.026015000      0.969946000     -1.522400000
H       -1.560356000      2.884442000     -1.243217000
H       -1.949844000      4.502518000      0.631500000
H       -3.306542000      4.362243000     -0.489849000
H       -3.100024000      3.082827000      2.287642000
H       -4.209110000      4.360818000      1.803794000
H       -5.352387000      2.113797000      1.850094000
H       -5.374143000      2.837921000      0.246104000
H       -3.538988000      0.605589000      1.265855000
105
3box  E = -2409.4553178
Fe       0.124677000     -0.592907000     -0.489212000
O        0.955176000      0.961516000      0.189586000
O       -1.854222000      0.197132000      1.118252000
O        6.231316000      2.545785000     -0.234920000
O       -2.781278000      4.904584000      3.922120000
N        1.950036000     -1.047800000     -1.531765000
N        1.356964000     -1.851009000      0.857789000
N       -0.127036000      0.071852000     -2.593597000
C        2.990036000     -1.405421000     -0.764794000
C        4.301099000     -1.286136000     -1.235045000
H        5.139974000     -1.563638000     -0.609279000
C        4.505817000     -0.783799000     -2.518077000
H        5.513159000     -0.677087000     -2.905999000
C        3.411588000     -0.397913000     -3.294816000
H        3.555342000      0.015637000     -4.285666000
C        2.134583000     -0.513827000     -2.745419000
C        0.887233000     -0.010509000     -3.380005000
C        0.897829000      0.391744000     -4.823855000
H       -0.092152000      0.715532000     -5.145121000
H        1.227627000     -0.441787000     -5.453975000
H        1.603625000      1.216948000     -4.976855000
C       -1.424333000      0.463967000     -3.041204000
C       -2.226623000     -0.493113000     -3.690115000
C       -3.526663000     -0.117746000     -4.039577000
H       -4.166997000     -0.842118000     -4.534458000
C       -4.007535000      1.159476000     -3.752507000
H       -5.021620000      1.431089000     -4.028682000
C       -3.190110000      2.085095000     -3.107220000
H       -3.565520000      3.078472000     -2.880013000
C       -1.883941000      1.755343000     -2.731637000
C       -1.711058000     -1.884185000     -3.960567000
H       -0.883904000     -1.886322000     -4.681580000
H       -2.503079000     -2.513058000     -4.374995000
H       -1.351267000     -2.347060000     -3.035247000
C       -0.993410000      2.752792000     -2.037061000
H       -0.185990000      3.094207000     -2.699197000
H       -0.520271000      2.326926000     -1.147791000
H       -1.563701000      3.633400000     -1.731533000
C        2.603829000     -1.959100000      0.560677000
C        3.642853000     -2.615716000      1.417610000
H        3.199975000     -2.997939000      2.337733000
H        4.417070000     -1.882356000      1.672715000
H        4.129523000     -3.440392000      0.884855000
C        0.740477000     -2.557747000      1.933172000
C        0.314026000     -1.881191000      3.088392000
C       -0.402505000     -2.612516000      4.043318000
H       -0.736754000     -2.105210000      4.943759000
C       -0.695802000     -3.959704000      3.852497000
H       -1.258056000     -4.505888000      4.603547000
C       -0.278983000     -4.603444000      2.687602000
H       -0.525513000     -5.648660000      2.525055000
C        0.437469000     -3.917646000      1.704951000
C        0.616499000     -0.424717000      3.318832000
H        1.613476000     -0.295887000      3.761857000
H       -0.105932000      0.015062000      4.011058000
H        0.584704000      0.150209000      2.393129000
C        0.798760000     -4.588666000      0.403176000
H        0.379983000     -4.031540000     -0.443063000
H        0.400965000     -5.606193000      0.374548000
H        1.882720000     -4.658271000      0.250246000
C       -2.178431000      1.350250000      1.828284000
C       -1.219486000      2.371420000      1.844411000
H       -0.295052000      2.227830000      1.302359000
C       -1.453029000      3.538767000      2.554773000
H       -0.714215000      4.333375000      2.574348000
C       -2.650743000      3.720056000      3.262852000
C       -3.607508000      2.703277000      3.244406000
H       -4.545900000      2.808604000      3.775150000
C       -3.370400000      1.522041000      2.530430000
H       -4.140316000      0.761088000      2.536816000
C       -3.976064000      5.129231000      4.653499000
H       -4.856724000      5.113516000      3.997956000
H       -3.874271000      6.119875000      5.098533000
H       -4.105400000      4.384077000      5.449431000
C        2.231096000      1.379101000      0.138387000
C        3.126918000      1.121112000      1.189812000
H        2.762717000      0.623719000      2.079072000
C        4.469794000      1.498487000      1.106356000
H        5.128647000      1.287668000      1.940807000
C        4.943237000      2.152253000     -0.036385000
C        4.045382000      2.451256000     -1.075215000
H        4.421269000      2.990500000     -1.939104000
C        2.714891000      2.074188000     -0.989820000
H        2.021363000      2.317765000     -1.787662000
C        7.157221000      2.354037000      0.824319000
H        6.843077000      2.886375000      1.730766000
H        8.105137000      2.762761000      0.472741000
H        7.285163000      1.288154000      1.057635000
C       -3.836832000     -0.206896000     -0.262810000
C       -2.915541000     -0.737677000      0.831171000
C       -2.220228000     -2.044974000      0.441599000
C       -3.232517000     -3.088987000     -0.042562000
C       -4.163812000     -2.553386000     -1.135406000
C       -4.863638000     -1.267332000     -0.680280000
O       -1.245748000     -1.774690000     -0.542490000
H       -4.331454000      0.708272000      0.076831000
H       -3.474560000     -0.940058000      1.752136000
H       -1.711704000     -2.433537000      1.330761000
H       -2.677687000     -3.969138000     -0.386479000
H       -3.826565000     -3.406626000      0.825768000
H       -3.580403000     -2.341347000     -2.037058000
H       -4.901383000     -3.318893000     -1.402329000
H       -5.491218000     -0.868047000     -1.484406000
H       -5.533965000     -1.491058000      0.162354000
H       -3.220027000      0.062863000     -1.122357000
122
4box  E = -2719.3518877
Fe       0.067951000     -0.970196000      0.516623000
O        0.001548000      0.657005000     -0.508296000
O       -4.054735000     -1.977124000      1.154871000
O        3.430216000      2.772259000     -4.281619000
O       -7.515668000     -4.294562000     -2.503242000
N        2.140380000     -1.026313000     -0.064735000
N        1.324581000     -0.038914000      2.233129000
N        0.157173000     -2.128110000     -1.417560000
C        3.051033000     -0.361732000      0.660173000
C        4.314845000     -0.066750000      0.144626000
H        5.056464000      0.440516000      0.748719000
C        4.590970000     -0.402487000     -1.180521000
H        5.556979000     -0.167772000     -1.614731000
C        3.606528000     -1.012335000     -1.949949000
H        3.785114000     -1.237831000     -2.993071000
C        2.375429000     -1.313530000     -1.355014000
C        1.260466000     -1.981188000     -2.072523000
C        1.487698000     -2.406102000     -3.494841000
H        0.588933000     -2.853225000     -3.918130000
H        2.311728000     -3.122903000     -3.573905000
H        1.756064000     -1.522925000     -4.085525000
C       -0.878290000     -2.981435000     -1.901226000
C       -0.614622000     -4.367619000     -2.001280000
C       -1.656672000     -5.208190000     -2.405217000
H       -1.469332000     -6.276448000     -2.473366000
C       -2.920049000     -4.700914000     -2.695202000
H       -3.723711000     -5.368079000     -2.990028000
C       -3.157467000     -3.334326000     -2.590191000
H       -4.144579000     -2.939545000     -2.804190000
C       -2.149057000     -2.450816000     -2.195333000
C        0.726020000     -4.965388000     -1.640957000
H        1.440316000     -4.914402000     -2.471405000
H        0.611174000     -6.024396000     -1.392398000
H        1.171048000     -4.463051000     -0.777642000
C       -2.428669000     -0.970758000     -2.182002000
H       -2.186313000     -0.526694000     -3.157024000
H       -1.852717000     -0.427289000     -1.431898000
H       -3.492648000     -0.794890000     -2.008243000
C        2.579203000      0.115006000      1.987869000
C        3.555736000      0.803438000      2.898831000
H        3.058532000      1.179288000      3.792361000
H        4.024760000      1.646260000      2.379507000
H        4.354626000      0.115832000      3.198937000
C        0.742176000      0.383908000      3.468447000
C       -0.099825000      1.515685000      3.455664000
C       -0.750658000      1.862808000      4.641424000
H       -1.398618000      2.734514000      4.645447000
C       -0.580860000      1.115820000      5.806681000
H       -1.110604000      1.391801000      6.712958000
C        0.282470000      0.025767000      5.806374000
H        0.439043000     -0.545271000      6.717394000
C        0.974688000     -0.350059000      4.647731000
C       -0.239719000      2.375979000      2.226945000
H        0.688912000      2.930743000      2.034923000
H       -1.034016000      3.114715000      2.365596000
H       -0.447846000      1.797178000      1.324042000
C        1.969830000     -1.482443000      4.718354000
H        2.181986000     -1.916709000      3.740476000
H        1.608188000     -2.281370000      5.372350000
H        2.923190000     -1.134811000      5.137008000
C       -4.944870000     -2.491811000      0.247727000
C       -5.697797000     -1.737400000     -0.662245000
H       -5.639824000     -0.656147000     -0.678581000
C       -6.544509000     -2.377430000     -1.564807000
H       -7.135423000     -1.802436000     -2.270168000
C       -6.662109000     -3.771990000     -1.575972000
C       -5.920197000     -4.524586000     -0.655894000
H       -5.993205000     -5.605175000     -0.630002000
C       -5.073689000     -3.881826000      0.244933000
H       -4.495733000     -4.457895000      0.960163000
C       -7.682656000     -5.701680000     -2.531489000
H       -6.738081000     -6.215093000     -2.759465000
H       -8.402687000     -5.903673000     -3.325612000
H       -8.075786000     -6.080222000     -1.578847000
C        0.810713000      1.218743000     -1.407135000
C        1.850627000      2.079334000     -1.009146000
H        1.947268000      2.323523000      0.043425000
C        2.739458000      2.620722000     -1.935891000
H        3.526447000      3.280936000     -1.590130000
C        2.605353000      2.317203000     -3.298300000
C        1.546687000      1.496211000     -3.715194000
H        1.431047000      1.303589000     -4.777394000
C        0.664974000      0.957209000     -2.789335000
H       -0.155737000      0.331825000     -3.117105000
C        4.470940000      3.666338000     -3.920120000
H        4.072862000      4.581001000     -3.462820000
H        4.985999000      3.919068000     -4.847600000
H        5.181473000      3.195991000     -3.226414000
C       -5.086570000      0.065426000      2.045711000
C       -3.909016000     -0.558480000      1.283080000
C       -2.597256000     -0.333740000      2.051572000
C       -2.690240000     -0.905431000      3.472868000
C       -3.858200000     -0.268531000      4.235167000
C       -5.179825000     -0.465457000      3.482484000
O       -1.525119000     -0.884273000      1.346434000
H       -6.020453000     -0.125031000      1.508121000
H       -3.800626000     -0.115367000      0.286786000
H       -2.461393000      0.756271000      2.119364000
H       -2.838455000     -1.988723000      3.406098000
H       -1.746082000     -0.727922000      3.991417000
C       -1.309786000     -5.187821000      1.283833000
C       -1.070263000     -3.753010000      1.695054000
C       -0.016844000     -3.395438000      2.653930000
C        0.898580000     -4.454813000      3.220707000
C        0.925193000     -5.731610000      2.369992000
C       -0.499467000     -6.216997000      2.088658000
O        0.193644000     -3.113909000      1.236550000
H       -2.382780000     -5.379773000      1.400075000
H       -1.900918000     -3.068026000      1.574134000
H       -0.158838000     -2.493655000      3.243757000
H        1.908910000     -4.045924000      3.333460000
H        0.539879000     -4.688482000      4.233075000
H        1.447835000     -5.533675000      1.426615000
H        1.496065000     -6.504084000      2.896071000
H       -0.484081000     -7.172633000      1.553550000
H       -0.999799000     -6.405362000      3.048270000
H       -1.113037000     -5.277311000      0.214564000
H       -3.662082000      0.805792000      4.362775000
H       -3.922095000     -0.695382000      5.242795000
H       -5.426241000     -1.533941000      3.452086000
H       -6.000420000      0.035744000      4.007714000
H       -4.943255000      1.154737000      2.055555000
122
TS5box  E = -2719.3084776  Imaginary frequency = 360.80i
Fe       0.248027000     -1.184050000      0.485038000
O        0.137203000      0.582686000     -0.336514000
O       -4.202327000     -2.047061000      1.078608000
O        3.553657000      3.929073000     -3.089874000
O       -7.675948000     -5.701978000     -1.227330000
N        2.300518000     -1.061932000     -0.293537000
N        1.590120000     -0.228366000      2.105320000
N        0.306268000     -2.218173000     -1.558187000
C        3.156406000     -0.247053000      0.339581000
C        4.322802000      0.212186000     -0.281721000
H        5.002968000      0.872373000      0.241181000
C        4.581036000     -0.171977000     -1.593503000
H        5.475048000      0.172978000     -2.101551000
C        3.660686000     -0.980880000     -2.257225000
H        3.822190000     -1.262123000     -3.290352000
C        2.508605000     -1.384193000     -1.578746000
C        1.401918000     -2.130148000     -2.227653000
C        1.608181000     -2.668047000     -3.615637000
H        0.720309000     -3.190136000     -3.970890000
H        2.463091000     -3.352295000     -3.646129000
H        1.824510000     -1.841871000     -4.303179000
C       -0.795137000     -2.987481000     -2.034851000
C       -0.724714000     -4.392749000     -1.963454000
C       -1.857288000     -5.126722000     -2.339031000
H       -1.825987000     -6.210748000     -2.270684000
C       -3.009214000     -4.487568000     -2.788939000
H       -3.887432000     -5.065812000     -3.056787000
C       -3.033442000     -3.097966000     -2.893655000
H       -3.919991000     -2.602091000     -3.275149000
C       -1.935699000     -2.321210000     -2.515181000
C        0.529989000     -5.087137000     -1.494743000
H        1.288778000     -5.129281000     -2.286706000
H        0.313014000     -6.119918000     -1.208449000
H        0.968137000     -4.570263000     -0.636277000
C       -1.942220000     -0.823623000     -2.684527000
H       -1.350533000     -0.530805000     -3.562515000
H       -1.510209000     -0.306326000     -1.823320000
H       -2.958679000     -0.453836000     -2.847889000
C        2.766512000      0.127834000      1.721742000
C        3.747413000      0.897154000      2.561453000
H        3.343734000      1.095319000      3.554074000
H        3.970418000      1.854499000      2.075876000
H        4.691435000      0.350683000      2.662805000
C        1.185971000     -0.077225000      3.466871000
C        0.291603000      0.943914000      3.828478000
C       -0.148020000      0.991400000      5.156005000
H       -0.841626000      1.774702000      5.448996000
C        0.286347000      0.057647000      6.093873000
H       -0.073846000      0.105478000      7.116872000
C        1.193293000     -0.931774000      5.718240000
H        1.547348000     -1.652523000      6.450275000
C        1.667855000     -1.012918000      4.405577000
C       -0.137720000      1.995313000      2.837368000
H        0.627516000      2.778719000      2.751460000
H       -1.059901000      2.484975000      3.162746000
H       -0.293685000      1.580686000      1.838429000
C        2.681707000     -2.061079000      4.015132000
H        2.472843000     -2.479486000      3.026524000
H        2.693333000     -2.876068000      4.744225000
H        3.696909000     -1.643210000      3.986490000
C       -5.097576000     -2.895359000      0.476951000
C       -5.604796000     -2.742257000     -0.819497000
H       -5.340285000     -1.884478000     -1.423089000
C       -6.463679000     -3.699682000     -1.350315000
H       -6.865318000     -3.586975000     -2.352281000
C       -6.839392000     -4.823028000     -0.604779000
C       -6.352694000     -4.965870000      0.700666000
H       -6.639075000     -5.811353000      1.314539000
C       -5.494923000     -4.001959000      1.231748000
H       -5.129812000     -4.096303000      2.250226000
C       -8.130792000     -6.822961000     -0.487239000
H       -7.297412000     -7.472034000     -0.186078000
H       -8.794193000     -7.374674000     -1.154697000
H       -8.688458000     -6.514521000      0.406753000
C        0.929057000      1.432974000     -0.979234000
C        1.631257000      2.449273000     -0.297327000
H        1.472138000      2.567040000      0.766505000
C        2.506424000      3.305887000     -0.964678000
H        3.018970000      4.078926000     -0.403415000
C        2.709658000      3.164803000     -2.343041000
C        1.996266000      2.177278000     -3.043362000
H        2.144511000      2.101585000     -4.116347000
C        1.124717000      1.331175000     -2.378950000
H        0.567555000      0.579068000     -2.925774000
C        4.238339000      4.991634000     -2.444388000
H        3.536086000      5.714361000     -2.009694000
H        4.831174000      5.481297000     -3.217940000
H        4.906459000      4.618918000     -1.655868000
C       -4.956722000      0.216518000      0.497685000
C       -3.832032000     -0.825602000      0.419234000
C       -2.582148000     -0.305323000      1.144483000
C       -2.921793000     -0.018891000      2.615058000
C       -4.028855000      1.038173000      2.713053000
C       -5.283281000      0.589975000      1.950714000
O       -1.520367000     -1.215297000      1.035309000
H       -5.852833000     -0.158361000     -0.006461000
H       -3.566549000     -1.053424000     -0.616390000
H       -2.294071000      0.635936000      0.650154000
H       -3.265083000     -0.946592000      3.087956000
H       -2.019894000      0.292288000      3.141965000
C       -1.905464000     -4.583086000      1.221581000
C       -1.480781000     -3.470385000      2.078668000
C       -0.090291000     -3.399321000      2.577587000
C        0.449554000     -4.748550000      3.058077000
C        0.149841000     -5.875204000      2.063915000
C       -1.341991000     -5.940529000      1.722624000
O        0.464737000     -2.985509000      1.342741000
H       -2.993032000     -4.594463000      1.121785000
H       -2.215525000     -2.734597000      2.362784000
H        0.021054000     -2.636210000      3.354667000
H        1.527143000     -4.647800000      3.222801000
H       -0.006833000     -4.972943000      4.033200000
H        0.734163000     -5.713289000      1.155237000
H        0.471512000     -6.834350000      2.485008000
H       -1.538356000     -6.695032000      0.953601000
H       -1.908398000     -6.244723000      2.612345000
H       -1.521685000     -4.386209000      0.212246000
H       -3.662972000      1.986402000      2.292237000
H       -4.271481000      1.232924000      3.764278000
H       -5.718619000     -0.283141000      2.452089000
H       -6.044504000      1.377780000      1.966710000
H       -4.629509000      1.106864000     -0.056587000
122
6box  E = -2719.3877049
Fe       0.510197000     -1.510338000      0.585069000
O       -0.214335000      0.115931000     -0.147233000
O       -4.422687000     -1.706373000      1.024677000
O        2.213309000      4.021987000     -3.220299000
O       -7.189604000     -4.442792000     -2.929233000
N        2.341568000     -1.033674000     -0.495082000
N        1.864625000     -0.304950000      1.954070000
N        0.543596000     -2.717632000     -1.313734000
C        3.044489000      0.017550000     -0.049403000
C        3.940996000      0.693677000     -0.882306000
H        4.490529000      1.552766000     -0.518921000
C        4.097659000      0.252630000     -2.193239000
H        4.782591000      0.761957000     -2.862489000
C        3.354629000     -0.838746000     -2.645185000
H        3.449614000     -1.187104000     -3.666385000
C        2.451986000     -1.438578000     -1.767029000
C        1.494892000     -2.507009000     -2.151684000
C        1.664723000     -3.219935000     -3.460124000
H        0.914262000     -4.001867000     -3.576415000
H        2.663823000     -3.663956000     -3.530184000
H        1.562010000     -2.510275000     -4.289804000
C       -0.436949000     -3.736564000     -1.510587000
C       -0.132929000     -5.052733000     -1.119864000
C       -1.156669000     -6.001549000     -1.204967000
H       -0.950619000     -7.023399000     -0.899471000
C       -2.429666000     -5.647966000     -1.652421000
H       -3.218398000     -6.393033000     -1.688355000
C       -2.695175000     -4.340804000     -2.056702000
H       -3.685025000     -4.067642000     -2.407154000
C       -1.697586000     -3.363105000     -2.003868000
C        1.236447000     -5.408298000     -0.599318000
H        2.011689000     -5.283092000     -1.366259000
H        1.266294000     -6.451782000     -0.275170000
H        1.500215000     -4.771062000      0.251610000
C       -1.939196000     -1.958848000     -2.491374000
H       -1.375643000     -1.760898000     -3.413720000
H       -1.618833000     -1.213385000     -1.756479000
H       -2.996510000     -1.806171000     -2.712155000
C        2.825081000      0.333567000      1.385971000
C        3.743151000      1.300791000      2.072196000
H        3.498190000      1.384643000      3.131278000
H        3.646220000      2.288250000      1.605450000
H        4.788362000      0.988039000      1.971015000
C        1.695381000     -0.330062000      3.372545000
C        0.773413000      0.518691000      4.004186000
C        0.557431000      0.350658000      5.376545000
H       -0.154953000      0.999587000      5.878215000
C        1.244597000     -0.622688000      6.097650000
H        1.061821000     -0.742231000      7.160988000
C        2.172825000     -1.438763000      5.452500000
H        2.713914000     -2.195581000      6.013018000
C        2.415110000     -1.313215000      4.082103000
C        0.068311000      1.606223000      3.240072000
H        0.736315000      2.460097000      3.063822000
H       -0.795501000      1.980153000      3.795249000
H       -0.269689000      1.252584000      2.264687000
C        3.379922000     -2.230234000      3.374484000
H        2.867480000     -2.777616000      2.575972000
H        3.807645000     -2.951997000      4.075112000
H        4.213190000     -1.679598000      2.919683000
C       -5.121971000     -2.330287000      0.018858000
C       -5.304507000     -1.812482000     -1.270143000
H       -4.919109000     -0.838143000     -1.542348000
C       -6.001874000     -2.547639000     -2.226057000
H       -6.154468000     -2.151430000     -3.224707000
C       -6.534234000     -3.805118000     -1.917923000
C       -6.371720000     -4.312582000     -0.622005000
H       -6.784333000     -5.274547000     -0.342913000
C       -5.673841000     -3.574316000      0.332805000
H       -5.552889000     -3.961564000      1.339100000
C       -7.772626000     -5.705312000     -2.649816000
H       -7.013467000     -6.442162000     -2.354146000
H       -8.247469000     -6.028758000     -3.577008000
H       -8.530471000     -5.632076000     -1.859082000
C        0.335483000      1.100941000     -0.870149000
C        0.820482000      2.275801000     -0.267258000
H        0.700307000      2.405270000      0.799729000
C        1.446088000      3.277186000     -1.015151000
H        1.798795000      4.168885000     -0.509563000
C        1.601891000      3.124671000     -2.396280000
C        1.090479000      1.972884000     -3.016556000
H        1.190739000      1.882790000     -4.093858000
C        0.469858000      0.983014000     -2.271548000
H        0.070558000      0.101136000     -2.759840000
C        2.667117000      5.241175000     -2.653942000
H        1.841248000      5.804128000     -2.200833000
H        3.090157000      5.817238000     -3.477759000
H        3.443316000      5.068185000     -1.895674000
C       -4.378860000      0.721312000      0.730445000
C       -3.585035000     -0.595906000      0.691936000
C       -2.449342000     -0.512602000      1.711976000
C       -2.966127000     -0.283779000      3.130303000
C       -3.761514000      1.032112000      3.168908000
C       -4.901445000      1.018415000      2.142289000
O       -1.494931000     -1.598870000      1.589240000
H       -5.211158000      0.671135000      0.022257000
H       -3.143701000     -0.759543000     -0.294414000
H       -1.859385000      0.349845000      1.402403000
H       -3.628065000     -1.102582000      3.430709000
H       -2.124010000     -0.256009000      3.830977000
C       -2.242773000     -3.940730000      1.577442000
C       -1.616905000     -2.815516000      2.385961000
C       -0.176489000     -3.118860000      2.816495000
C       -0.042207000     -4.496015000      3.471920000
C       -0.686395000     -5.616595000      2.649408000
C       -2.144625000     -5.278195000      2.322203000
O        0.646322000     -2.989415000      1.671616000
H       -3.276354000     -3.691002000      1.350632000
H       -2.214148000     -2.601056000      3.273826000
H        0.125355000     -2.355550000      3.544496000
H        1.021567000     -4.689697000      3.650275000
H       -0.525158000     -4.443149000      4.458114000
H       -0.130693000     -5.749648000      1.715498000
H       -0.622201000     -6.563004000      3.198631000
H       -2.593162000     -6.064469000      1.705050000
H       -2.729714000     -5.234769000      3.252881000
H       -1.713730000     -4.019773000      0.628777000
H       -3.086876000      1.872997000      2.953930000
H       -4.156955000      1.193247000      4.177926000
H       -5.631113000      0.248273000      2.419515000
H       -5.430585000      1.977542000      2.148608000
H       -3.718440000      1.531053000      0.391084000
7
PF6-  E = -940.6515229
P        0.000000000      0.000000000      0.000000000
F        0.000000000      0.000000000      1.637252000
F        0.000000000      1.637252000      0.000000000
F        0.000000000     -1.637252000      0.000000000
F        0.000000000      0.000000000     -1.637252000
F        1.637252000      0.000000000      0.000000000
F       -1.637252000      0.000000000      0.000000000
112
1b'ox  E = -3350.1970552
Fe      -0.381769000      0.605102000      0.403896000
O       -0.699745000      2.537656000      0.193527000
O       -2.136888000      0.089878000      0.894550000
O        3.075051000      6.424099000     -0.927472000
O       -7.416722000      0.606833000     -0.372374000
N        1.520899000      0.929087000     -0.481324000
N        0.990382000      1.067421000      2.114956000
N       -0.590823000      0.104075000     -1.862167000
C        2.406400000      1.584258000      0.284915000
C        3.537035000      2.180131000     -0.286034000
H        4.245842000      2.724382000      0.324345000
C        3.722290000      2.075109000     -1.661505000
H        4.592404000      2.525267000     -2.128037000
C        2.770781000      1.419605000     -2.443138000
H        2.889074000      1.358073000     -3.517838000
C        1.643887000      0.884170000     -1.812950000
C        0.469190000      0.327437000     -2.553060000
C        0.573529000      0.146584000     -4.042141000
H       -0.370148000     -0.219172000     -4.446886000
H        1.366050000     -0.567863000     -4.292237000
H        0.820388000      1.099464000     -4.524416000
C       -1.811732000     -0.379889000     -2.431453000
C       -1.969854000     -1.740244000     -2.752401000
C       -3.251982000     -2.185928000     -3.106908000
H       -3.393702000     -3.246996000     -3.276812000
C       -4.316094000     -1.299575000     -3.205254000
H       -5.301834000     -1.666708000     -3.476620000
C       -4.116385000      0.060814000     -2.968662000
H       -4.938499000      0.763041000     -3.076024000
C       -2.871534000      0.544339000     -2.570262000
C       -0.837741000     -2.736215000     -2.744081000
H       -0.832469000     -3.296549000     -3.684954000
H       -0.965761000     -3.473786000     -1.951519000
H        0.139367000     -2.260276000     -2.636254000
C       -2.642466000      2.021687000     -2.382255000
H       -2.035346000      2.428988000     -3.204340000
H       -2.114349000      2.250082000     -1.453395000
H       -3.594946000      2.558585000     -2.381436000
C        2.110259000      1.590464000      1.746816000
C        3.123189000      2.206979000      2.669771000
H        2.770339000      2.181922000      3.701076000
H        3.282437000      3.249947000      2.374091000
H        4.086892000      1.689513000      2.611761000
C        0.684433000      0.747943000      3.465328000
C       -0.472251000      1.286132000      4.067318000
C       -0.813195000      0.851307000      5.351436000
H       -1.700774000      1.267200000      5.820974000
C       -0.050886000     -0.098486000      6.024597000
H       -0.343316000     -0.433390000      7.015308000
C        1.079222000     -0.629887000      5.411033000
H        1.666819000     -1.390315000      5.918189000
C        1.469270000     -0.223194000      4.131876000
C       -1.316957000      2.346474000      3.406606000
H       -1.047291000      3.342217000      3.786416000
H       -2.375024000      2.189324000      3.639409000
H       -1.204478000      2.372729000      2.323260000
C        2.675638000     -0.868647000      3.495923000
H        2.557858000     -0.961516000      2.414558000
H        2.822652000     -1.872702000      3.903528000
H        3.596471000     -0.304407000      3.691147000
C       -3.410933000      0.196838000      0.650776000
C       -4.035293000      1.474266000      0.552836000
H       -3.421905000      2.355078000      0.709016000
C       -5.369199000      1.568567000      0.225277000
H       -5.864260000      2.529429000      0.127484000
C       -6.127080000      0.400162000     -0.016764000
C       -5.531409000     -0.868401000      0.108662000
H       -6.091783000     -1.774932000     -0.083345000
C       -4.195698000     -0.970173000      0.448571000
H       -3.729894000     -1.945936000      0.501093000
C       -8.221540000     -0.527394000     -0.677502000
H       -7.799740000     -1.096691000     -1.514278000
H       -9.198374000     -0.131228000     -0.957203000
H       -8.326640000     -1.185690000      0.192864000
C        0.165516000      3.518423000     -0.046160000
C        0.781119000      4.236759000      0.998899000
H        0.493617000      4.016276000      2.020178000
C        1.744501000      5.219291000      0.747580000
H        2.184318000      5.750988000      1.584258000
C        2.122884000      5.506406000     -0.566462000
C        1.491412000      4.830346000     -1.622403000
H        1.776156000      5.085251000     -2.638972000
C        0.531076000      3.864223000     -1.369688000
H        0.044099000      3.347907000     -2.189997000
C        3.698175000      7.159241000      0.107389000
H        2.970109000      7.749791000      0.679784000
H        4.405537000      7.832427000     -0.380335000
H        4.243034000      6.501501000      0.800238000
C        1.510298000     -3.601796000      1.193591000
C        0.588974000     -2.708696000      0.389700000
C       -0.784607000     -2.455385000      0.821873000
C       -1.325105000     -2.994132000      2.115232000
C       -0.218288000     -3.489566000      3.055401000
C        0.763465000     -4.383087000      2.288145000
O        0.242343000     -1.404316000      0.980975000
H        1.986963000     -4.301403000      0.497152000
H        0.809935000     -2.617130000     -0.667506000
H       -1.510956000     -2.218944000      0.057940000
H       -1.926240000     -2.207473000      2.587306000
H       -1.995394000     -3.816823000      1.856484000
H        0.307797000     -2.636900000      3.499754000
H       -0.672255000     -4.049916000      3.880327000
H        1.489506000     -4.844936000      2.968019000
H        0.197583000     -5.190626000      1.809706000
H        2.312957000     -2.991316000      1.623633000
P       -2.851660000     -5.376498000     -0.621544000
F       -2.614289000     -5.193710000     -2.235224000
F       -3.145401000     -3.743849000     -0.512252000
F       -2.519582000     -6.954650000     -0.728505000
F       -3.056444000     -5.497071000      0.996698000
F       -4.433093000     -5.631106000     -0.866420000
F       -1.243491000     -5.048815000     -0.372545000
112
TS2'ox  E = -3350.1696851 Imaginary frequency = 227.18i
Fe       0.086803000      0.522885000     -0.055525000
O        1.326822000     -1.019796000     -0.486580000
O       -1.320972000     -0.322164000     -0.956997000
O        6.682191000     -1.850957000      0.599303000
O       -3.523471000     -4.901221000     -3.041822000
N        1.760175000      1.099879000      1.208622000
N        1.483636000      1.802324000     -1.316916000
N       -0.333592000     -0.230756000      2.067547000
C        2.860225000      1.548292000      0.586287000
C        4.094381000      1.594463000      1.245654000
H        4.981624000      1.943743000      0.733718000
C        4.164229000      1.157770000      2.564049000
H        5.108408000      1.182167000      3.097862000
C        3.019501000      0.656892000      3.183933000
H        3.061805000      0.284029000      4.199874000
C        1.830566000      0.607857000      2.452487000
C        0.581747000     -0.033179000      2.946980000
C        0.490960000     -0.451318000      4.387353000
H       -0.448208000     -0.972603000      4.574786000
H        0.552291000      0.418432000      5.050977000
H        1.321699000     -1.120497000      4.638508000
C       -1.630009000     -0.730529000      2.372910000
C       -2.550747000      0.089106000      3.057084000
C       -3.886364000     -0.329672000      3.110576000
H       -4.616533000      0.326497000      3.572408000
C       -4.275333000     -1.545470000      2.554583000
H       -5.317364000     -1.849170000      2.595709000
C       -3.328921000     -2.376093000      1.953721000
H       -3.625989000     -3.335623000      1.539835000
C       -1.993654000     -1.985057000      1.846840000
C       -2.145623000      1.374879000      3.732758000
H       -1.863136000      1.190355000      4.778104000
H       -2.973766000      2.083042000      3.747265000
H       -1.285049000      1.842946000      3.246843000
C       -0.950531000     -2.903144000      1.264809000
H       -0.399197000     -3.411304000      2.069734000
H       -0.214674000     -2.366097000      0.661304000
H       -1.412243000     -3.672579000      0.641371000
C        2.649697000      2.010589000     -0.811132000
C        3.795425000      2.676312000     -1.521600000
H        3.510394000      2.963581000     -2.533765000
H        4.637517000      1.976930000     -1.574169000
H        4.134759000      3.567073000     -0.981410000
C        1.064442000      2.408435000     -2.532584000
C        0.744056000      1.610231000     -3.644540000
C        0.261766000      2.245417000     -4.794440000
H        0.014735000      1.636293000     -5.660119000
C        0.092227000      3.625677000     -4.842451000
H       -0.289238000      4.098472000     -5.742627000
C        0.389747000      4.396327000     -3.720017000
H        0.222902000      5.470019000     -3.736908000
C        0.867019000      3.807472000     -2.547080000
C        0.942925000      0.116590000     -3.635366000
H        1.878140000     -0.154784000     -4.145132000
H        0.127656000     -0.385220000     -4.165703000
H        0.991773000     -0.287212000     -2.624105000
C        1.081617000      4.640553000     -1.307202000
H        0.668177000      4.127499000     -0.433538000
H        0.582647000      5.608434000     -1.412089000
H        2.141465000      4.845605000     -1.110715000
C       -1.849038000     -1.417634000     -1.463705000
C       -1.054634000     -2.442810000     -2.035273000
H        0.021729000     -2.324765000     -2.021205000
C       -1.648531000     -3.579763000     -2.551740000
H       -1.053643000     -4.375451000     -2.989310000
C       -3.045861000     -3.740020000     -2.510505000
C       -3.844708000     -2.736662000     -1.942123000
H       -4.922098000     -2.841903000     -1.892896000
C       -3.249130000     -1.588936000     -1.430148000
H       -3.851540000     -0.812202000     -0.971588000
C       -4.924283000     -5.116244000     -3.018971000
H       -5.311162000     -5.135834000     -1.991487000
H       -5.087058000     -6.089201000     -3.485538000
H       -5.458954000     -4.344879000     -3.588546000
C        2.610066000     -1.255658000     -0.282248000
C        3.598886000     -0.879744000     -1.219282000
H        3.281917000     -0.439193000     -2.157143000
C        4.961025000     -1.070978000     -0.969240000
H        5.681990000     -0.772771000     -1.722701000
C        5.375933000     -1.643270000      0.236052000
C        4.408426000     -2.064701000      1.162483000
H        4.748126000     -2.536528000      2.079926000
C        3.059448000     -1.881723000      0.908630000
H        2.313348000     -2.214098000      1.623903000
C        7.683052000     -1.484248000     -0.329130000
H        7.583954000     -2.038702000     -1.272282000
H        8.637978000     -1.733522000      0.137370000
H        7.657658000     -0.406797000     -0.548403000
C       -2.399155000      4.703455000      0.380799000
C       -2.441238000      3.347844000      0.982564000
C       -2.363337000      2.130608000      0.138418000
C       -3.018463000      2.276615000     -1.234492000
C       -2.737550000      3.632841000     -1.888431000
C       -3.133356000      4.789241000     -0.962873000
O       -0.946013000      2.177421000      0.144819000
H       -2.783208000      5.417801000      1.111378000
H       -2.145632000      3.246493000      2.014125000
H       -2.752603000      1.248591000      0.654795000
H       -2.666590000      1.455820000     -1.863144000
H       -4.100270000      2.151997000     -1.089613000
H       -1.673794000      3.699100000     -2.132655000
H       -3.283594000      3.705775000     -2.836316000
H       -2.915601000      5.756826000     -1.429651000
H       -4.209564000      4.764266000     -0.760216000
H       -1.329352000      4.922007000      0.252818000
P       -5.157482000      4.089819000      2.711257000
F       -3.672101000      4.417075000      3.324332000
F       -5.041152000      5.413458000      1.775957000
F       -5.165454000      2.692290000      3.552629000
F       -6.536193000      3.677020000      1.990755000
F       -4.342731000      3.214814000      1.436698000
F       -5.888950000      4.888585000      3.892143000
112
3b'ox  E = -3350.1780121
Fe       0.028729000      0.586586000     -0.039502000
O        1.296850000     -0.991183000     -0.490066000
O       -1.346797000     -0.311955000     -0.929321000
O        6.654985000     -1.887766000      0.530862000
O       -3.473243000     -4.994835000     -2.889078000
N        1.748409000      1.089718000      1.222851000
N        1.480470000      1.838976000     -1.287513000
N       -0.354964000     -0.228914000      2.060109000
C        2.855949000      1.527632000      0.605727000
C        4.093150000      1.540596000      1.262080000
H        4.984464000      1.881722000      0.751824000
C        4.161269000      1.079354000      2.571479000
H        5.107808000      1.076817000      3.101647000
C        3.009803000      0.584810000      3.184396000
H        3.048396000      0.188012000      4.191521000
C        1.818365000      0.572031000      2.456101000
C        0.564251000     -0.063598000      2.940373000
C        0.470889000     -0.510668000      4.372448000
H       -0.490346000     -0.989136000      4.562395000
H        0.587731000      0.339875000      5.053449000
H        1.270091000     -1.226396000      4.596881000
C       -1.645013000     -0.747235000      2.360849000
C       -2.583076000      0.079422000      3.008828000
C       -3.900791000     -0.379655000      3.109906000
H       -4.645205000      0.266714000      3.564303000
C       -4.259795000     -1.632288000      2.616041000
H       -5.289825000     -1.968856000      2.691587000
C       -3.298593000     -2.453943000      2.028911000
H       -3.573760000     -3.434398000      1.650727000
C       -1.975595000     -2.028721000      1.887224000
C       -2.186927000      1.414316000      3.587640000
H       -1.761498000      1.298844000      4.594001000
H       -3.053862000      2.069928000      3.677987000
H       -1.433637000      1.909615000      2.969341000
C       -0.915982000     -2.928973000      1.307594000
H       -0.342542000     -3.412604000      2.112401000
H       -0.204007000     -2.378386000      0.687559000
H       -1.365162000     -3.716870000      0.698166000
C        2.652997000      2.012669000     -0.783144000
C        3.813319000      2.660739000     -1.487747000
H        3.535528000      2.962438000     -2.497648000
H        4.641535000      1.945738000     -1.545110000
H        4.169001000      3.540619000     -0.940063000
C        1.083095000      2.466648000     -2.498717000
C        0.741657000      1.688444000     -3.618091000
C        0.296493000      2.350348000     -4.768502000
H        0.033834000      1.756974000     -5.640616000
C        0.183242000      3.736436000     -4.809215000
H       -0.167774000      4.229759000     -5.710893000
C        0.493604000      4.487418000     -3.676540000
H        0.363521000      5.566363000     -3.685780000
C        0.931368000      3.871878000     -2.502319000
C        0.872493000      0.186898000     -3.614474000
H        1.766841000     -0.127447000     -4.170558000
H        0.008648000     -0.276941000     -4.101187000
H        0.951338000     -0.219418000     -2.606041000
C        1.138578000      4.680124000     -1.244493000
H        0.673061000      4.171864000     -0.393671000
H        0.682470000      5.668679000     -1.352125000
H        2.198118000      4.838234000     -1.007500000
C       -1.855627000     -1.434990000     -1.407046000
C       -1.051479000     -2.438647000     -1.997435000
H        0.020361000     -2.287640000     -2.023182000
C       -1.626570000     -3.602259000     -2.480175000
H       -1.020302000     -4.382023000     -2.931094000
C       -3.013208000     -3.808693000     -2.386505000
C       -3.821741000     -2.825324000     -1.801110000
H       -4.893134000     -2.962998000     -1.711960000
C       -3.244734000     -1.651463000     -1.322795000
H       -3.855471000     -0.888750000     -0.851250000
C       -4.863325000     -5.247774000     -2.812746000
H       -5.214346000     -5.265865000     -1.771753000
H       -5.017441000     -6.230530000     -3.262328000
H       -5.441929000     -4.498564000     -3.369921000
C        2.574339000     -1.241947000     -0.303637000
C        3.562365000     -0.857350000     -1.241748000
H        3.241578000     -0.398431000     -2.169609000
C        4.924979000     -1.065077000     -1.007752000
H        5.641768000     -0.759098000     -1.762317000
C        5.345894000     -1.662562000      0.182806000
C        4.382731000     -2.095343000      1.108759000
H        4.726981000     -2.588178000      2.013582000
C        3.033457000     -1.897123000      0.870844000
H        2.291820000     -2.239769000      1.585988000
C        7.648842000     -1.507037000     -0.398205000
H        7.538902000     -2.040845000     -1.352219000
H        8.607071000     -1.770421000      0.053954000
H        7.627113000     -0.425075000     -0.595556000
C       -2.529155000      4.814983000      0.228186000
C       -2.761638000      3.503040000      0.935981000
C       -2.359638000      2.246761000      0.160455000
C       -2.932819000      2.298078000     -1.268335000
C       -2.627957000      3.613807000     -1.988566000
C       -3.122292000      4.823059000     -1.185567000
O       -0.958285000      2.192950000      0.218090000
H       -2.919046000      5.633578000      0.839206000
H       -2.376023000      3.496393000      1.948435000
H       -2.804769000      1.383664000      0.675334000
H       -2.532247000      1.446380000     -1.819940000
H       -4.021133000      2.161851000     -1.194224000
H       -1.548827000      3.693287000     -2.139303000
H       -3.084303000      3.607927000     -2.985910000
H       -2.855362000      5.760420000     -1.688585000
H       -4.216995000      4.804360000     -1.109208000
H       -1.439431000      4.928117000      0.179220000
P       -5.407136000      4.200900000      2.588893000
F       -3.995610000      4.558691000      3.274037000
F       -5.264996000      5.515003000      1.684084000
F       -5.301013000      2.731364000      3.233301000
F       -6.561972000      3.673592000      1.624459000
F       -4.245437000      3.353220000      1.120717000
F       -6.325719000      4.829456000      3.706613000
106
4b'ox  E = -2509.4779375
Fe      -0.082303000      0.710752000      0.066290000
O        1.334632000     -1.069817000     -0.637602000
O       -1.331959000     -0.315791000     -0.926097000
O        6.720520000     -1.702984000      0.480675000
O       -3.759776000     -4.951434000     -2.606572000
N        1.794961000      0.836450000      1.144886000
N        1.420359000      1.825238000     -1.254072000
N       -0.319133000     -0.518939000      1.968506000
C        2.854577000      1.417580000      0.584515000
C        4.063458000      1.538102000      1.291060000
H        4.939360000      1.969943000      0.823666000
C        4.117237000      1.069268000      2.596799000
H        5.039503000      1.139826000      3.164443000
C        2.984100000      0.482353000      3.169724000
H        3.010874000      0.113902000      4.188169000
C        1.834377000      0.356153000      2.392967000
C        0.590328000     -0.325570000      2.851654000
C        0.477619000     -0.747015000      4.289720000
H       -0.460646000     -1.276564000      4.459226000
H        0.508032000      0.133801000      4.943506000
H        1.310803000     -1.399180000      4.571113000
C       -1.552007000     -1.181944000      2.223954000
C       -2.624687000     -0.515377000      2.839305000
C       -3.858806000     -1.166822000      2.916433000
H       -4.695398000     -0.641841000      3.371979000
C       -4.017331000     -2.455931000      2.419924000
H       -4.985237000     -2.944526000      2.479132000
C       -2.929000000     -3.115338000      1.849426000
H       -3.044805000     -4.121584000      1.458983000
C       -1.683709000     -2.494903000      1.738621000
C       -2.458918000      0.860008000      3.413309000
H       -2.283692000      0.836463000      4.498313000
H       -3.368865000      1.449462000      3.255753000
H       -1.611874000      1.361144000      2.943033000
C       -0.486396000     -3.201713000      1.164577000
H        0.189150000     -3.525021000      1.970521000
H        0.089833000     -2.544550000      0.505372000
H       -0.790717000     -4.088109000      0.603471000
C        2.619237000      1.948733000     -0.781440000
C        3.766119000      2.634879000     -1.474674000
H        3.495627000      2.933029000     -2.487647000
H        4.628617000      1.962603000     -1.512893000
H        4.069307000      3.530872000     -0.917850000
C        1.032702000      2.437293000     -2.485788000
C        0.720420000      1.652151000     -3.610742000
C        0.277845000      2.308337000     -4.768138000
H        0.040368000      1.709560000     -5.643783000
C        0.128959000      3.690307000     -4.815922000
H       -0.225515000      4.176527000     -5.719770000
C        0.419314000      4.447895000     -3.684716000
H        0.277010000      5.525340000     -3.689184000
C        0.869497000      3.839992000     -2.514565000
C        0.866218000      0.151299000     -3.618414000
H        1.740359000     -0.147662000     -4.214785000
H       -0.010911000     -0.312434000     -4.083035000
H        0.982110000     -0.264365000     -2.615752000
C        1.099669000      4.669098000     -1.283328000
H        0.701656000      4.143941000     -0.425069000
H        0.592877000      5.635138000     -1.357694000
H        2.159288000      4.861824000     -1.074852000
C       -1.921831000     -1.408102000     -1.346800000
C       -1.193411000     -2.466052000     -1.952165000
H       -0.119671000     -2.350987000     -2.037137000
C       -1.839018000     -3.619219000     -2.360013000
H       -1.290156000     -4.440753000     -2.809821000
C       -3.228015000     -3.764966000     -2.187776000
C       -3.968205000     -2.723340000     -1.611246000
H       -5.038814000     -2.811607000     -1.466273000
C       -3.322096000     -1.563888000     -1.202362000
H       -3.891090000     -0.769369000     -0.734731000
C       -5.152122000     -5.149516000     -2.438259000
H       -5.441991000     -5.099914000     -1.379840000
H       -5.364553000     -6.148227000     -2.824476000
H       -5.736574000     -4.410351000     -3.002250000
C        2.609299000     -1.270623000     -0.437455000
C        3.605600000     -0.818994000     -1.344221000
H        3.282785000     -0.361066000     -2.271940000
C        4.974951000     -0.958378000     -1.085653000
H        5.688570000     -0.606770000     -1.823611000
C        5.405939000     -1.541689000      0.105726000
C        4.447549000     -2.032184000      1.010339000
H        4.800877000     -2.502512000      1.924514000
C        3.096890000     -1.910970000      0.745306000
H        2.368401000     -2.284370000      1.457789000
C        7.707435000     -1.256165000     -0.422817000
H        7.645980000     -1.782381000     -1.385871000
H        8.671503000     -1.470430000      0.043655000
H        7.628219000     -0.174530000     -0.609514000
C       -3.774763000      4.333375000     -0.023181000
C       -3.861023000      2.854154000      0.335097000
C       -2.906768000      1.979083000     -0.487885000
C       -3.160772000      2.231463000     -1.981362000
C       -3.019464000      3.715541000     -2.335979000
C       -3.989096000      4.578748000     -1.513589000
O       -1.569894000      2.209484000     -0.092607000
H       -4.473261000      4.905874000      0.600661000
H       -3.687572000      2.674229000      1.392935000
H       -3.178542000      0.944336000     -0.257380000
H       -2.475102000      1.613300000     -2.567156000
H       -4.185703000      1.901417000     -2.205079000
H       -1.985081000      4.021843000     -2.134206000
H       -3.191820000      3.874994000     -3.406384000
H       -3.831798000      5.645122000     -1.720518000
H       -5.027084000      4.342113000     -1.771216000
H       -2.775577000      4.691305000      0.209246000
F       -5.183846000      2.425214000      0.093605000
107
5b'ox  E = -2397.7667038
Fe      -0.526206000      1.035606000      0.178184000
O       -0.649648000     -0.526575000     -0.898969000
O       -3.642922000     -4.594520000     -3.012981000
N        1.439365000      0.739562000      1.136000000
N        1.067200000      1.965628000     -1.148758000
N       -0.805981000     -0.264398000      2.026236000
C        2.512527000      1.332538000      0.604639000
C        3.734924000      1.354499000      1.284052000
H        4.608733000      1.820782000      0.845564000
C        3.803582000      0.761573000      2.545348000
H        4.737066000      0.765264000      3.098672000
C        2.668167000      0.165659000      3.091941000
H        2.706553000     -0.298664000      4.069730000
C        1.482655000      0.176137000      2.348038000
C        0.210554000     -0.462617000      2.786832000
C        0.209671000     -1.292928000      4.037819000
H       -0.789626000     -1.674765000      4.247973000
H        0.541334000     -0.687765000      4.889703000
H        0.899644000     -2.139677000      3.947523000
C       -2.025262000     -0.985307000      2.180722000
C       -3.176513000     -0.283163000      2.584314000
C       -4.394457000     -0.965599000      2.601116000
H       -5.289651000     -0.434931000      2.912072000
C       -4.468015000     -2.308494000      2.230632000
H       -5.423862000     -2.823319000      2.242522000
C       -3.314198000     -2.987626000      1.852324000
H       -3.369008000     -4.031847000      1.558129000
C       -2.070588000     -2.346518000      1.819425000
C       -3.069347000      1.145586000      3.042362000
H       -2.545910000      1.207902000      4.005455000
H       -4.060257000      1.589468000      3.169677000
H       -2.503219000      1.745791000      2.326719000
C       -0.841350000     -3.109998000      1.391099000
H       -0.323552000     -3.552268000      2.252443000
H       -0.129386000     -2.474114000      0.860221000
H       -1.117632000     -3.929258000      0.722372000
C        2.287678000      1.930434000     -0.744152000
C        3.473967000      2.431087000     -1.516427000
H        3.167139000      2.850281000     -2.474309000
H        4.188268000      1.619376000     -1.695670000
H        3.997172000      3.205957000     -0.943884000
C        0.746680000      2.379893000     -2.481594000
C        0.956745000      1.477930000     -3.541427000
C        0.580871000      1.883433000     -4.826174000
H        0.725531000      1.195941000     -5.654780000
C        0.036320000      3.145137000     -5.053789000
H       -0.245272000      3.442732000     -6.059002000
C       -0.150561000      4.022242000     -3.988012000
H       -0.580678000      5.004872000     -4.159061000
C        0.186911000      3.651488000     -2.683564000
C        1.579931000      0.123678000     -3.312373000
H        2.673151000      0.191474000     -3.226547000
H        1.365066000     -0.542474000     -4.152428000
H        1.197214000     -0.337956000     -2.399506000
C       -0.044895000      4.578738000     -1.521565000
H       -0.630777000      4.068624000     -0.750928000
H       -0.592372000      5.470400000     -1.838512000
H        0.898449000      4.913029000     -1.070991000
C       -1.406690000     -1.471074000     -1.403908000
C       -0.814897000     -2.519764000     -2.161703000
H        0.257928000     -2.502401000     -2.319727000
C       -1.586432000     -3.534637000     -2.683475000
H       -1.148726000     -4.336635000     -3.268407000
C       -2.981922000     -3.555188000     -2.462751000
C       -3.582333000     -2.536536000     -1.701687000
H       -4.646141000     -2.545499000     -1.499302000
C       -2.805375000     -1.512767000     -1.184274000
H       -3.261052000     -0.749273000     -0.568522000
C       -5.055960000     -4.673662000     -2.844729000
H       -5.322298000     -4.764711000     -1.784847000
H       -5.367478000     -5.571456000     -3.378434000
H       -5.553698000     -3.797012000     -3.275238000
C       -3.932174000      4.421262000     -0.564060000
C       -4.139163000      3.144870000      0.237336000
C       -3.355474000      1.940616000     -0.310308000
C       -3.620563000      1.757866000     -1.812430000
C       -3.398260000      3.045574000     -2.611764000
C       -4.231892000      4.204284000     -2.052442000
O       -1.992078000      2.123465000     -0.013202000
H       -4.564582000      5.211687000     -0.143702000
H       -3.883772000      3.298112000      1.291524000
H       -3.736456000      1.059839000      0.229852000
H       -2.978116000      0.957175000     -2.192534000
H       -4.661064000      1.427104000     -1.927729000
H       -2.336887000      3.305317000     -2.576948000
H       -3.642028000      2.872750000     -3.666675000
H       -4.035493000      5.126402000     -2.612001000
H       -5.299820000      3.981989000     -2.168147000
H       -2.888497000      4.734706000     -0.435116000
F       -5.500562000      2.797861000      0.188895000
C       -1.270279000      4.331912000      3.549090000
C       -0.679526000      4.036538000      2.183628000
C        0.776437000      3.901954000      1.991072000
C        1.732114000      4.048093000      3.150876000
C        1.037935000      3.815693000      4.499490000
C       -0.215701000      4.691109000      4.610568000
O       -0.065891000      2.728580000      2.025972000
H       -1.993062000      5.149179000      3.445553000
H       -1.289069000      4.294431000      1.322569000
H        1.181328000      4.107248000      1.001737000
H        2.574463000      3.358196000      3.017260000
H        2.148298000      5.064391000      3.116239000
H        0.764700000      2.756699000      4.591786000
H        1.734968000      4.041803000      5.313365000
H       -0.658322000      4.607401000      5.608733000
H        0.080816000      5.741427000      4.487601000
H       -1.841599000      3.452441000      3.864888000
123
TS6'ox  E = -2819.287265  Imaginary frequency =373.19i
Fe      -0.381350000      0.610796000     -0.438047000
O        1.036850000     -0.772424000     -0.814017000
O       -1.804729000     -0.645914000     -0.341492000
O        6.343904000     -1.659072000      0.530296000
O       -3.571756000     -5.023912000     -3.198195000
N        1.421406000      1.117579000      1.165548000
N        1.386090000      2.043609000     -1.443370000
N       -0.603689000     -0.472232000      2.086186000
C        2.535748000      1.648147000      0.624285000
C        3.729562000      1.757912000      1.352798000
H        4.617633000      2.172289000      0.897589000
C        3.764455000      1.320272000      2.668278000
H        4.674657000      1.403324000      3.253556000
C        2.624061000      0.742771000      3.208564000
H        2.634720000      0.362809000      4.221322000
C        1.476499000      0.617846000      2.413163000
C        0.318099000     -0.188685000      2.919611000
C        0.362622000     -0.689705000      4.345174000
H       -0.528028000     -1.281752000      4.556490000
H        0.410231000      0.144750000      5.054125000
H        1.242962000     -1.320287000      4.511984000
C       -1.709846000     -1.311994000      2.382824000
C       -2.825595000     -0.841453000      3.100565000
C       -3.971036000     -1.645427000      3.165192000
H       -4.842512000     -1.264797000      3.693367000
C       -4.006090000     -2.901722000      2.572938000
H       -4.910798000     -3.502210000      2.611346000
C       -2.865735000     -3.384552000      1.932332000
H       -2.875158000     -4.367104000      1.469417000
C       -1.710455000     -2.611395000      1.829616000
C       -2.814181000      0.473489000      3.832095000
H       -2.630712000      0.322815000      4.905415000
H       -3.775054000      0.989371000      3.739000000
H       -2.041312000      1.137117000      3.456997000
C       -0.483251000     -3.157207000      1.154618000
H        0.283001000     -3.428960000      1.895288000
H       -0.045676000     -2.422405000      0.476303000
H       -0.723191000     -4.055934000      0.580452000
C        2.489692000      2.134438000     -0.789292000
C        3.768809000      2.702212000     -1.361125000
H        3.645751000      2.927625000     -2.419900000
H        4.578248000      1.975204000     -1.250808000
H        4.059669000      3.622209000     -0.841969000
C        1.265320000      2.629132000     -2.739963000
C        1.091387000      1.818821000     -3.885071000
C        0.927323000      2.442927000     -5.125564000
H        0.806079000      1.812434000     -6.003238000
C        0.872353000      3.827820000     -5.253016000
H        0.708110000      4.285101000     -6.224591000
C        1.022490000      4.614212000     -4.117637000
H        0.985179000      5.698054000     -4.195569000
C        1.249078000      4.040621000     -2.858848000
C        1.084965000      0.311785000     -3.856165000
H        1.997775000     -0.086567000     -4.321050000
H        0.234690000     -0.066239000     -4.432066000
H        1.003451000     -0.092325000     -2.851076000
C        1.501873000      4.974659000     -1.698732000
H        1.327530000      4.518571000     -0.726178000
H        0.863693000      5.861253000     -1.766904000
H        2.540793000      5.331378000     -1.710731000
C       -2.235885000     -1.648660000     -1.096134000
C       -1.388322000     -2.387994000     -1.954732000
H       -0.346604000     -2.098892000     -2.024842000
C       -1.869685000     -3.497242000     -2.636007000
H       -1.214728000     -4.091928000     -3.267374000
C       -3.208919000     -3.893352000     -2.507536000
C       -4.073213000     -3.143242000     -1.701334000
H       -5.116638000     -3.417264000     -1.593091000
C       -3.586544000     -2.036196000     -1.007515000
H       -4.235368000     -1.474849000     -0.341659000
C       -4.885085000     -5.506685000     -3.009552000
H       -5.095705000     -5.703060000     -1.949108000
H       -4.951382000     -6.442050000     -3.569098000
H       -5.637425000     -4.803379000     -3.392904000
C        2.313071000     -1.018760000     -0.551713000
C        3.355675000     -0.651582000     -1.430784000
H        3.108158000     -0.188743000     -2.375405000
C        4.703352000     -0.859186000     -1.115466000
H        5.460517000     -0.559246000     -1.832201000
C        5.057169000     -1.441085000      0.102491000
C        4.039369000     -1.855261000      0.974884000
H        4.324010000     -2.329202000      1.910011000
C        2.707168000     -1.657413000      0.654193000
H        1.935312000     -1.977216000      1.341044000
C        7.390870000     -1.241649000     -0.320942000
H        7.366464000     -1.767132000     -1.285629000
H        8.321381000     -1.483889000      0.196726000
H        7.352746000     -0.158522000     -0.509500000
C       -2.499739000      5.141689000      0.856041000
C       -1.089816000      4.733389000      0.448302000
C       -0.643138000      3.342946000      0.938590000
C       -0.886526000      3.269757000      2.455870000
C       -2.337349000      3.597084000      2.825531000
C       -2.711378000      5.009645000      2.367650000
O       -1.265346000      2.299949000      0.233254000
H       -2.684510000      6.168557000      0.516888000
H       -0.948489000      4.807749000     -0.626746000
H        0.440811000      3.314123000      0.772054000
H       -0.600074000      2.277570000      2.805947000
H       -0.215805000      3.992383000      2.939603000
H       -2.998861000      2.872125000      2.335623000
H       -2.491172000      3.490826000      3.906406000
H       -3.753515000      5.238662000      2.622110000
H       -2.083499000      5.746820000      2.883349000
H       -3.216916000      4.495940000      0.336254000
F       -0.194669000      5.667643000      1.021323000
C       -2.294533000      3.766930000     -2.429161000
C       -2.664976000      2.555192000     -1.657141000
C       -2.574517000      1.237782000     -2.324028000
C       -3.088288000      1.226241000     -3.768467000
C       -2.595405000      2.430818000     -4.572134000
C       -2.927692000      3.733522000     -3.845182000
O       -1.177780000      1.138669000     -2.237842000
H       -2.587391000      4.674774000     -1.896789000
H       -3.169575000      2.650196000     -0.707791000
H       -3.088838000      0.466136000     -1.750651000
H       -2.759210000      0.279091000     -4.211129000
H       -4.188246000      1.211898000     -3.748266000
H       -1.513466000      2.363578000     -4.703737000
H       -3.049467000      2.434671000     -5.570554000
H       -2.549424000      4.602990000     -4.395053000
H       -4.016853000      3.853977000     -3.761558000
H       -1.207725000      3.782182000     -2.556000000
123
7b'ox  E = -2819.402754
Fe      -0.289215000      0.175442000     -0.673767000
O        1.197761000     -1.186120000     -0.871602000
O       -1.515537000     -0.951245000     -1.564734000
O        6.410270000     -1.422889000      0.967322000
O       -2.525174000     -6.097037000     -3.265141000
N        1.172275000      0.983668000      0.801509000
N        1.279544000      1.689933000     -1.766341000
N       -0.932826000     -0.494762000      1.430829000
C        2.313362000      1.531941000      0.356108000
C        3.396619000      1.747573000      1.218844000
H        4.316394000      2.180681000      0.849353000
C        3.276587000      1.387149000      2.555037000
H        4.099929000      1.550784000      3.242469000
C        2.098780000      0.788264000      2.995540000
H        1.991279000      0.477280000      4.027057000
C        1.074546000      0.570367000      2.070771000
C       -0.163062000     -0.183507000      2.409539000
C       -0.399591000     -0.579873000      3.841392000
H       -1.325926000     -1.146362000      3.935913000
H       -0.454687000      0.308591000      4.480498000
H        0.428123000     -1.199135000      4.205087000
C       -2.129660000     -1.251729000      1.609298000
C       -3.307526000     -0.625385000      2.060965000
C       -4.480512000     -1.387794000      2.087502000
H       -5.401114000     -0.915405000      2.420042000
C       -4.481966000     -2.727636000      1.705477000
H       -5.406547000     -3.297629000      1.723043000
C       -3.292399000     -3.335256000      1.313471000
H       -3.281101000     -4.381462000      1.022065000
C       -2.096505000     -2.614289000      1.262570000
C       -3.319856000      0.799908000      2.555583000
H       -2.824643000      0.888638000      3.532191000
H       -4.348386000      1.149060000      2.685300000
H       -2.820340000      1.493483000      1.878529000
C       -0.798310000     -3.292370000      0.910759000
H       -0.228748000     -3.526353000      1.822775000
H       -0.161155000     -2.667817000      0.281043000
H       -0.983191000     -4.231260000      0.383127000
C        2.334649000      1.941857000     -1.073664000
C        3.585717000      2.599792000     -1.594317000
H        3.505337000      2.783035000     -2.665969000
H        4.436692000      1.934867000     -1.412315000
H        3.783393000      3.550462000     -1.088012000
C        1.044549000      2.263671000     -3.037486000
C        0.717749000      1.412326000     -4.117782000
C        0.407108000      1.985158000     -5.351796000
H        0.173074000      1.328572000     -6.185501000
C        0.360195000      3.367600000     -5.518086000
H        0.093923000      3.795196000     -6.480337000
C        0.640906000      4.194793000     -4.436961000
H        0.586549000      5.274523000     -4.550618000
C        0.997928000      3.672037000     -3.187941000
C        0.642387000     -0.081366000     -3.953229000
H        0.748471000     -0.583251000     -4.919947000
H       -0.330868000     -0.362755000     -3.534952000
H        1.388322000     -0.475879000     -3.263387000
C        1.280872000      4.644109000     -2.067560000
H        1.110683000      4.227219000     -1.074930000
H        0.643682000      5.527922000     -2.166331000
H        2.318452000      5.000561000     -2.096270000
C       -1.755031000     -2.189181000     -1.976075000
C       -0.727469000     -3.050216000     -2.428128000
H        0.293060000     -2.688962000     -2.397933000
C       -1.024329000     -4.335803000     -2.851585000
H       -0.242741000     -5.005930000     -3.196975000
C       -2.346164000     -4.808747000     -2.833845000
C       -3.374505000     -3.968375000     -2.389476000
H       -4.402913000     -4.309971000     -2.361517000
C       -3.076859000     -2.672593000     -1.971805000
H       -3.860951000     -2.018258000     -1.604997000
C       -3.840920000     -6.613663000     -3.259089000
H       -4.266371000     -6.627340000     -2.245725000
H       -3.767315000     -7.637096000     -3.632358000
H       -4.506830000     -6.035581000     -3.914569000
C        2.454467000     -1.281922000     -0.482419000
C        3.526677000     -0.864562000     -1.302078000
H        3.305533000     -0.499269000     -2.299125000
C        4.853925000     -0.906302000     -0.862998000
H        5.640517000     -0.579867000     -1.534784000
C        5.150548000     -1.366152000      0.422153000
C        4.106667000     -1.826178000      1.239774000
H        4.356548000     -2.207362000      2.225829000
C        2.794412000     -1.792812000      0.797613000
H        1.993020000     -2.154965000      1.433365000
C        7.486898000     -0.998732000      0.157400000
H        7.574283000     -1.606463000     -0.753895000
H        8.389442000     -1.120783000      0.759670000
H        7.385568000      0.057555000     -0.132626000
C       -1.331035000      6.289887000      2.032012000
C       -0.698298000      5.487742000      0.905110000
C       -1.062633000      3.997792000      0.962153000
C       -0.697256000      3.434241000      2.336707000
C       -1.370731000      4.210389000      3.473955000
C       -0.997024000      5.698112000      3.408872000
O       -2.474359000      3.850558000      0.767765000
H       -1.005746000      7.334774000      1.964176000
H       -0.950303000      5.913737000     -0.068748000
H       -0.521627000      3.447312000      0.194321000
H       -0.975183000      2.379840000      2.360190000
H        0.393109000      3.490550000      2.444381000
H       -2.458398000      4.098767000      3.384550000
H       -1.081530000      3.788111000      4.445286000
H       -1.514753000      6.262882000      4.193452000
H        0.079877000      5.810758000      3.590083000
H       -2.415305000      6.267896000      1.868473000
F        0.712491000      5.564376000      1.019885000
C       -2.424001000      4.352464000     -1.667557000
C       -2.948542000      3.462783000     -0.535213000
C       -2.706692000      1.967769000     -0.834420000
C       -3.317847000      1.599629000     -2.201214000
C       -2.781322000      2.483501000     -3.328636000
C       -3.030712000      3.963589000     -3.023261000
O       -1.334475000      1.704452000     -0.780901000
H       -2.643732000      5.401737000     -1.434776000
H       -4.033830000      3.607969000     -0.454189000
H       -3.233788000      1.377078000     -0.071926000
H       -3.101038000      0.545843000     -2.388689000
H       -4.411078000      1.709637000     -2.131193000
H       -1.706508000      2.313609000     -3.437343000
H       -3.246575000      2.206446000     -4.283030000
H       -2.602422000      4.596104000     -3.810561000
H       -4.113474000      4.159885000     -3.009923000
H       -1.338707000      4.242323000     -1.734118000
96
Aox  E = -2138.4560741
Fe       0.021108000      1.003709000     -0.024002000
O        0.665556000     -0.002090000     -1.484339000
O       -0.720983000      0.041361000      1.495542000
N       -0.003946000      3.139547000     -0.006299000
N       -2.103834000      1.662248000     -0.618738000
N        2.084172000      1.667683000      0.664533000
C       -1.127107000      3.793946000     -0.335122000
C       -1.163818000      5.192540000     -0.346287000
H       -2.069952000      5.722220000     -0.612971000
C       -0.007541000      5.893587000     -0.006905000
H       -0.008648000      6.978763000     -0.007929000
C        1.149959000      5.195626000      0.335426000
H        2.054078000      5.727880000      0.603767000
C        1.116577000      3.797181000      0.326713000
C        2.292008000      2.936471000      0.659544000
C        3.605659000      3.599583000      0.961934000
H        4.359736000      2.856674000      1.221999000
H        3.494958000      4.298598000      1.799002000
H        3.959830000      4.174158000      0.098278000
C        3.136818000      0.726203000      0.852408000
C        3.180393000      0.010484000      2.062043000
C        4.163752000     -0.971272000      2.203599000
H        4.223702000     -1.523269000      3.137526000
C        5.054629000     -1.249440000      1.167833000
H        5.808708000     -2.020998000      1.292671000
C        4.977212000     -0.539541000     -0.027631000
H        5.656234000     -0.770111000     -0.843151000
C        4.022430000      0.464462000     -0.210437000
C        2.201687000      0.314666000      3.166601000
H        2.355176000     -0.358238000      4.014840000
H        1.166674000      0.208728000      2.820649000
H        2.314229000      1.343146000      3.533661000
C        3.931573000      1.215294000     -1.515632000
H        2.893802000      1.306502000     -1.849817000
H        4.489294000      0.689025000     -2.293861000
H        4.351862000      2.226715000     -1.437678000
C       -2.303305000      2.930907000     -0.657833000
C       -3.610142000      3.592055000     -0.994737000
H       -4.364468000      2.845961000     -1.245217000
H       -3.485906000      4.268766000     -1.847960000
H       -3.973038000      4.190136000     -0.150813000
C       -3.157086000      0.721147000     -0.799270000
C       -3.210109000     -0.001914000     -2.004858000
C       -4.192016000     -0.987584000     -2.130541000
H       -4.257823000     -1.545929000     -3.060289000
C       -5.074797000     -1.260858000     -1.086293000
H       -5.830328000     -2.032751000     -1.201372000
C       -4.993500000     -0.538124000      0.101643000
H       -5.673051000     -0.756424000      0.920354000
C       -4.039815000      0.469700000      0.268722000
C       -2.240770000      0.294727000     -3.119429000
H       -2.341908000      1.327730000     -3.476643000
H       -2.416365000     -0.368892000     -3.970608000
H       -1.203312000      0.168523000     -2.787203000
C       -3.951208000      1.246073000      1.558976000
H       -2.914254000      1.341919000      1.894615000
H       -4.517233000      0.741607000      2.345928000
H       -4.365076000      2.257819000      1.456041000
C       -1.452073000     -1.045023000      1.507792000
C       -2.127150000     -1.435030000      2.695434000
H       -1.980169000     -0.833741000      3.586982000
C       -2.973294000     -2.522519000      2.714236000
H       -3.485275000     -2.771512000      3.635362000
C       -3.189758000     -3.302629000      1.543119000
C       -2.473573000     -2.944430000      0.368469000
H       -2.598771000     -3.515637000     -0.541691000
C       -1.631751000     -1.856624000      0.352662000
H       -1.114859000     -1.585466000     -0.559671000
C       -4.330704000     -5.085872000      0.311937000
H       -4.698928000     -4.411926000     -0.471761000
H       -5.091232000     -5.843338000      0.500386000
H       -3.429750000     -5.589297000     -0.060686000
C        1.439014000     -1.086969000     -1.507283000
C        1.659634000     -1.884012000     -0.362019000
H        1.172986000     -1.615514000      0.568480000
C        2.514665000     -2.970046000     -0.396032000
H        2.671564000     -3.530989000      0.515940000
C        3.201252000     -3.325534000     -1.582220000
C        2.958258000     -2.540140000     -2.737537000
H        3.455568000     -2.774566000     -3.670598000
C        2.094469000     -1.458217000     -2.698966000
H        1.928113000     -0.857128000     -3.587702000
C        4.427968000     -5.064226000     -0.370963000
H        4.878728000     -4.372991000      0.356515000
H        5.145193000     -5.857752000     -0.583299000
H        3.547811000     -5.522513000      0.096965000
N        4.075923000     -4.393636000     -1.609798000
N       -4.063529000     -4.358443000      1.544321000
C       -4.782342000     -4.718637000      2.757671000
H       -4.089235000     -4.956724000      3.573292000
H       -5.443323000     -3.907630000      3.091225000
H       -5.393084000     -5.600156000      2.563906000
C        4.852249000     -4.662552000     -2.807027000
H        4.198401000     -4.853927000     -3.666247000
H        5.520991000     -3.827783000     -3.066268000
H        5.461434000     -5.552831000     -2.647004000
113
1box(Aox)  E = -2448.349882
Fe      -0.025791000      0.147983000      0.022179000
O        1.238937000     -1.162969000     -0.676568000
O       -1.661577000     -0.665806000     -0.761746000
N        1.482794000      0.880304000      1.339820000
N        1.147627000      1.852856000     -1.124947000
N       -0.469194000     -0.743820000      2.079581000
C        2.550989000      1.445075000      0.751731000
C        3.778840000      1.528176000      1.422801000
H        4.644566000      1.963977000      0.942780000
C        3.872336000      1.022040000      2.714037000
H        4.810375000      1.082891000      3.255701000
C        2.763225000      0.406449000      3.295896000
H        2.829793000     -0.023590000      4.287626000
C        1.585960000      0.314597000      2.550964000
C        0.409766000     -0.496542000      2.983124000
C        0.367340000     -1.028166000      4.388502000
H       -0.540319000     -1.608813000      4.554407000
H        0.408380000     -0.208689000      5.114650000
H        1.232005000     -1.675386000      4.575040000
C       -1.636734000     -1.523030000      2.318683000
C       -2.749074000     -0.933199000      2.945425000
C       -3.931517000     -1.677132000      3.020165000
H       -4.802603000     -1.231688000      3.493232000
C       -3.998564000     -2.972152000      2.509712000
H       -4.925499000     -3.534192000      2.573824000
C       -2.869827000     -3.547858000      1.930246000
H       -2.912709000     -4.562333000      1.543882000
C       -1.670473000     -2.838541000      1.822809000
C       -2.657618000      0.449137000      3.539612000
H       -2.139894000      0.435657000      4.508033000
H       -3.653904000      0.864947000      3.715268000
H       -2.110484000      1.125753000      2.879550000
C       -0.433631000     -3.475299000      1.243499000
H        0.276356000     -3.740980000      2.039469000
H        0.092721000     -2.807994000      0.555489000
H       -0.686037000     -4.394095000      0.707647000
C        2.327655000      1.998637000     -0.611785000
C        3.491637000      2.676650000     -1.281741000
H        3.242006000      2.966282000     -2.302196000
H        4.338022000      1.982962000     -1.308141000
H        3.806474000      3.568807000     -0.729646000
C        0.768943000      2.556652000     -2.302947000
C        0.299682000      1.834298000     -3.421701000
C       -0.120661000      2.547602000     -4.547079000
H       -0.455992000      1.992535000     -5.418975000
C       -0.127274000      3.940190000     -4.565591000
H       -0.466888000      4.474582000     -5.447491000
C        0.290595000      4.640619000     -3.439308000
H        0.265007000      5.727005000     -3.434441000
C        0.748809000      3.974249000     -2.297257000
C        0.212951000      0.330201000     -3.426652000
H        0.268168000     -0.054294000     -4.449714000
H       -0.743735000      0.004921000     -3.001863000
H        0.986032000     -0.146417000     -2.824959000
C        1.148427000      4.800824000     -1.095644000
H        1.017652000      4.261206000     -0.153499000
H        0.543556000      5.711459000     -1.048663000
H        2.196363000      5.119356000     -1.148605000
C       -2.076447000     -1.777674000     -1.265375000
C       -1.203262000     -2.692366000     -1.933692000
H       -0.150967000     -2.435539000     -1.984535000
C       -1.681056000     -3.868042000     -2.458470000
H       -0.989431000     -4.536478000     -2.955878000
C       -3.061264000     -4.219441000     -2.354773000
C       -3.933229000     -3.309940000     -1.683284000
H       -4.983020000     -3.548812000     -1.569755000
C       -3.457008000     -2.133365000     -1.161645000
H       -4.114142000     -1.454808000     -0.627826000
C       -4.945110000     -5.733173000     -2.767291000
H       -5.252917000     -5.820110000     -1.718266000
H       -5.119057000     -6.691470000     -3.255266000
H       -5.574676000     -4.979577000     -3.254633000
C        2.555502000     -1.249318000     -0.478814000
C        3.480056000     -0.732713000     -1.409209000
H        3.106608000     -0.304884000     -2.334133000
C        4.852726000     -0.763898000     -1.175609000
H        5.513037000     -0.369660000     -1.938764000
C        5.382001000     -1.302958000      0.016415000
C        4.457647000     -1.876523000      0.922081000
H        4.809776000     -2.353246000      1.828921000
C        3.091890000     -1.850401000      0.678696000
H        2.408008000     -2.300090000      1.391699000
C        7.663609000     -0.937992000     -0.785440000
H        7.600813000     -1.636758000     -1.635144000
H        8.685491000     -0.951111000     -0.402357000
H        7.466265000      0.072181000     -1.162582000
C       -4.034197000      1.844994000      0.506586000
C       -2.726225000      1.950844000     -0.247081000
C       -1.801994000      3.074566000     -0.041116000
C       -2.125585000      4.186739000      0.922601000
C       -3.204792000      3.800468000      1.944068000
C       -4.406380000      3.137343000      1.257862000
O       -1.514776000      1.774909000      0.558666000
H       -4.824285000      1.594644000     -0.211110000
H       -2.658475000      1.405801000     -1.182017000
H       -1.128493000      3.320052000     -0.853764000
H       -1.206374000      4.515102000      1.424235000
H       -2.472196000      5.036929000      0.318154000
H       -2.778759000      3.125188000      2.692175000
H       -3.530514000      4.698508000      2.480017000
H       -5.191944000      2.922774000      1.990738000
H       -4.835740000      3.852044000      0.542609000
H       -3.958934000      0.992077000      1.189723000
N        6.747849000     -1.271799000      0.291806000
N       -3.531558000     -5.390005000     -2.876935000
C        7.259799000     -2.101850000      1.368588000
H        6.819998000     -1.808035000      2.328811000
H        7.060814000     -3.174962000      1.216918000
H        8.339068000     -1.959218000      1.446089000
C       -2.627155000     -6.314707000     -3.552048000
H       -2.159572000     -5.845564000     -4.425671000
H       -1.836100000     -6.660476000     -2.876175000
H       -3.191584000     -7.182753000     -3.890651000
113
TS2box (Aox)  E = -2448.3019881 Imaginary frequency = 348.83i
Fe      -0.033039000      0.391558000      0.173076000
O        1.172541000     -1.024655000     -0.471285000
O       -1.610026000     -0.475023000     -0.677963000
N        1.663062000      0.928896000      1.410882000
N        1.259370000      1.896561000     -1.015272000
N       -0.377998000     -0.508005000      2.240781000
C        2.734113000      1.428391000      0.773081000
C        4.007515000      1.388108000      1.356533000
H        4.868907000      1.778568000      0.830693000
C        4.150643000      0.809476000      2.611755000
H        5.125935000      0.765488000      3.084552000
C        3.034999000      0.257772000      3.245163000
H        3.133059000     -0.226689000      4.208976000
C        1.804726000      0.304344000      2.588619000
C        0.582366000     -0.387151000      3.085285000
C        0.569537000     -0.936433000      4.484145000
H       -0.390681000     -1.400160000      4.711248000
H        0.768710000     -0.144063000      5.214049000
H        1.355723000     -1.691807000      4.598462000
C       -1.630076000     -1.095700000      2.565658000
C       -2.574618000     -0.333981000      3.280821000
C       -3.847450000     -0.882762000      3.473529000
H       -4.590204000     -0.307663000      4.020079000
C       -4.168085000     -2.144730000      2.973536000
H       -5.162543000     -2.552888000      3.127160000
C       -3.207503000     -2.883735000      2.285765000
H       -3.451420000     -3.869467000      1.899824000
C       -1.921417000     -2.377873000      2.070506000
C       -2.221530000      1.036053000      3.803554000
H       -1.540074000      0.982041000      4.662101000
H       -3.119041000      1.562788000      4.139815000
H       -1.732844000      1.631918000      3.026120000
C       -0.862112000     -3.197027000      1.379254000
H       -0.212888000     -3.689488000      2.117096000
H       -0.219527000     -2.585650000      0.740674000
H       -1.315871000     -3.979341000      0.764902000
C        2.452474000      2.046811000     -0.548102000
C        3.560114000      2.794459000     -1.235994000
H        3.222289000      3.203632000     -2.188396000
H        4.392166000      2.105644000     -1.422555000
H        3.938844000      3.611331000     -0.611950000
C        0.779113000      2.651259000     -2.119365000
C        0.398698000      1.998364000     -3.305824000
C       -0.200370000      2.757732000     -4.317082000
H       -0.490464000      2.262469000     -5.240014000
C       -0.427655000      4.121959000     -4.157722000
H       -0.898209000      4.693590000     -4.951855000
C       -0.059739000      4.749007000     -2.967950000
H       -0.255264000      5.808778000     -2.829470000
C        0.543023000      4.033255000     -1.930705000
C        0.651259000      0.526892000     -3.508355000
H        1.598947000      0.362797000     -4.039337000
H       -0.139605000      0.074286000     -4.114786000
H        0.715562000     -0.009250000     -2.560807000
C        0.847575000      4.709064000     -0.615455000
H        0.506618000      4.098438000      0.227697000
H        0.348215000      5.680507000     -0.563122000
H        1.919947000      4.891854000     -0.476571000
C       -1.965294000     -1.603580000     -1.246947000
C       -1.056939000     -2.391452000     -2.004763000
H       -0.032245000     -2.054090000     -2.080740000
C       -1.452001000     -3.580645000     -2.577624000
H       -0.724110000     -4.150588000     -3.141428000
C       -2.781457000     -4.068214000     -2.433392000
C       -3.687146000     -3.285547000     -1.664970000
H       -4.703490000     -3.624834000     -1.509016000
C       -3.289281000     -2.093749000     -1.096690000
H       -3.982316000     -1.533892000     -0.480661000
C       -4.533928000     -5.733597000     -2.834342000
H       -4.763712000     -5.918904000     -1.776947000
H       -4.652150000     -6.670713000     -3.377761000
H       -5.265281000     -5.016288000     -3.226659000
C        2.477094000     -1.253735000     -0.386126000
C        3.389869000     -0.765365000     -1.347736000
H        3.002275000     -0.245577000     -2.215855000
C        4.762710000     -0.945268000     -1.212851000
H        5.411047000     -0.562358000     -1.991936000
C        5.308863000     -1.616279000     -0.096838000
C        4.391029000     -2.161800000      0.833389000
H        4.751320000     -2.734691000      1.679340000
C        3.022783000     -1.986856000      0.689451000
H        2.340910000     -2.418648000      1.416038000
C        7.562210000     -1.409106000     -1.027539000
H        7.378234000     -2.029344000     -1.919304000
H        8.598588000     -1.550975000     -0.716514000
H        7.445392000     -0.357919000     -1.316106000
C       -4.060028000      1.106273000      0.412732000
C       -3.036292000      1.435433000     -0.598106000
C       -2.105491000      2.561425000     -0.362811000
C       -2.785759000      3.806524000      0.213691000
C       -3.737633000      3.461522000      1.363235000
C       -4.751539000      2.395378000      0.938182000
O       -1.303302000      1.883351000      0.575990000
H       -4.788321000      0.398294000      0.007799000
H       -3.052703000      0.935614000     -1.558028000
H       -1.556236000      2.823511000     -1.270914000
H       -1.995572000      4.490957000      0.542081000
H       -3.335292000      4.309634000     -0.594820000
H       -3.158057000      3.101217000      2.217128000
H       -4.268201000      4.362679000      1.690586000
H       -5.401232000      2.111607000      1.772960000
H       -5.402906000      2.797096000      0.151314000
H       -3.566069000      0.605044000      1.252604000
N        6.683573000     -1.738962000      0.081098000
N       -3.172272000     -5.248494000     -3.007472000
C        7.180863000     -2.668439000      1.080491000
H        6.833727000     -2.385967000      2.081341000
H        6.869161000     -3.708349000      0.892528000
H        8.271528000     -2.632306000      1.089509000
C       -2.219911000     -6.046265000     -3.767521000
H       -1.825318000     -5.486379000     -4.624275000
H       -1.375198000     -6.365148000     -3.143706000
H       -2.720963000     -6.937240000     -4.145174000
86
Box E = -1949.1269922
Fe      -1.055511000     -0.114176000     -0.011705000
O       -0.038112000     -0.656933000      1.419195000
O       -0.156730000      0.636338000     -1.428094000
N       -3.188059000     -0.344570000     -0.033251000
N       -1.931383000      1.826708000      0.638528000
N       -1.483448000     -2.197554000     -0.670891000
C       -3.961875000      0.696571000      0.303638000
C       -5.354994000      0.582525000      0.300509000
H       -5.981340000      1.422672000      0.574495000
C       -5.922336000     -0.639424000     -0.062257000
H       -7.001113000     -0.755751000     -0.073725000
C       -5.100042000     -1.711570000     -0.410146000
H       -5.527002000     -2.665360000     -0.695117000
C       -3.714892000     -1.526042000     -0.383667000
C       -2.710700000     -2.580287000     -0.703651000
C       -3.179277000     -3.968044000     -1.023726000
H       -2.335061000     -4.610442000     -1.274835000
H       -3.874130000     -3.946441000     -1.871273000
H       -3.713535000     -4.403570000     -0.171399000
C       -0.389371000     -3.104918000     -0.807897000
C        0.371831000     -3.064734000     -1.989760000
C        1.499729000     -3.886059000     -2.062894000
H        2.095234000     -3.878664000     -2.971295000
C        1.864562000     -4.703617000     -0.994353000
H        2.751944000     -5.324966000     -1.065287000
C        1.093117000     -4.723207000      0.164323000
H        1.384895000     -5.348743000      1.002407000
C       -0.050429000     -3.928875000      0.283225000
C       -0.041516000     -2.192118000     -3.146806000
H        0.685624000     -2.261174000     -3.960090000
H       -0.125009000     -1.143011000     -2.844929000
H       -1.017669000     -2.494823000     -3.547893000
C       -0.870628000     -3.947700000      1.549151000
H       -1.142393000     -2.936717000      1.866189000
H       -0.303196000     -4.410636000      2.359656000
H       -1.796993000     -4.524419000      1.427771000
C       -3.212382000      1.939463000      0.643675000
C       -3.972463000      3.194652000      0.951206000
H       -3.290155000      4.000558000      1.222131000
H       -4.666948000      3.022502000      1.781646000
H       -4.566398000      3.510483000      0.085702000
C       -1.058507000      2.945433000      0.798461000
C       -0.330111000      3.062121000      1.995933000
C        0.596292000      4.103471000      2.092630000
H        1.161270000      4.218318000      3.013211000
C        0.801008000      4.984790000      1.032066000
H        1.534888000      5.779752000      1.121565000
C        0.066601000      4.845744000     -0.142310000
H        0.236125000      5.522721000     -0.974055000
C       -0.879892000      3.827556000     -0.285186000
C       -0.572178000      2.116452000      3.144046000
H       -1.599115000      2.201097000      3.522950000
H        0.105174000      2.336472000      3.973337000
H       -0.421851000      1.075168000      2.840990000
C       -1.658416000      3.677444000     -1.568563000
H       -1.707413000      2.632518000     -1.888139000
H       -1.181737000      4.249014000     -2.368123000
H       -2.686635000      4.049438000     -1.469089000
C        0.891265000      1.449783000     -1.614969000
C        1.107228000      2.006054000     -2.888138000
H        0.432666000      1.739700000     -3.695832000
C        2.153930000      2.899249000     -3.088384000
H        2.304339000      3.331206000     -4.074335000
C        3.018434000      3.256902000     -2.043003000
C        2.799470000      2.682453000     -0.780001000
H        3.449241000      2.951647000      0.048374000
C        1.759029000      1.792836000     -0.559882000
H        1.587925000      1.378908000      0.426653000
C        1.154804000     -1.231660000      1.622495000
C        2.094507000     -1.373812000      0.582852000
H        1.858415000     -0.995173000     -0.404391000
C        3.294794000     -2.026469000      0.818459000
H        4.001561000     -2.144881000      0.001550000
C        3.606997000     -2.554153000      2.082328000
C        2.668250000     -2.395829000      3.112678000
H        2.888739000     -2.795337000      4.099127000
C        1.460686000     -1.741047000      2.896879000
H        0.730953000     -1.629990000      3.692798000
C        4.161089000      4.213995000     -2.266399000
H        5.114079000      3.677675000     -2.364452000
H        4.020450000      4.801159000     -3.178931000
H        4.269444000      4.909413000     -1.426659000
C        4.920873000     -3.252558000      2.322088000
H        5.739978000     -2.529769000      2.431793000
H        4.893554000     -3.857546000      3.233378000
H        5.182621000     -3.908980000      1.484703000
103
1box(Box)  E = -2259.0214314
Fe      -0.015949000      0.166513000     -0.009223000
O        1.288748000     -1.124085000     -0.588794000
O       -1.527147000     -0.559560000     -0.846724000
N        1.470208000      0.921160000      1.326257000
N        1.132105000      1.823633000     -1.146865000
N       -0.424096000     -0.767649000      2.013572000
C        2.513473000      1.548584000      0.763714000
C        3.709667000      1.722311000      1.470077000
H        4.556169000      2.218120000      1.013775000
C        3.795513000      1.232236000      2.769771000
H        4.708468000      1.362262000      3.341248000
C        2.714724000      0.545027000      3.322280000
H        2.779269000      0.126809000      4.319191000
C        1.567199000      0.373627000      2.544804000
C        0.420425000     -0.493599000      2.942508000
C        0.367287000     -1.039828000      4.339955000
H       -0.506685000     -1.677693000      4.472298000
H        0.333147000     -0.226089000      5.073048000
H        1.265809000     -1.632105000      4.548014000
C       -1.575963000     -1.585561000      2.220967000
C       -2.711335000     -1.033690000      2.841939000
C       -3.874620000     -1.809352000      2.886102000
H       -4.764151000     -1.394551000      3.352411000
C       -3.899108000     -3.097708000      2.355916000
H       -4.812752000     -3.683004000      2.392763000
C       -2.745977000     -3.638573000      1.792602000
H       -2.756036000     -4.648589000      1.393951000
C       -1.563735000     -2.897544000      1.713720000
C       -2.665419000      0.333463000      3.475957000
H       -2.188170000      0.298376000      4.464415000
H       -3.674292000      0.728543000      3.624656000
H       -2.105273000      1.039926000      2.860216000
C       -0.297724000     -3.507605000      1.170569000
H        0.392327000     -3.758027000      1.988876000
H        0.231695000     -2.830202000      0.496864000
H       -0.516277000     -4.431235000      0.629458000
C        2.291054000      2.053959000     -0.619935000
C        3.429565000      2.766326000     -1.293569000
H        3.185339000      3.003714000     -2.328667000
H        4.309055000      2.114854000     -1.278542000
H        3.688941000      3.693066000     -0.770917000
C        0.721566000      2.470527000     -2.350841000
C        0.294562000      1.694679000     -3.449802000
C       -0.189096000      2.356511000     -4.582568000
H       -0.498161000      1.761406000     -5.437684000
C       -0.281639000      3.743656000     -4.632038000
H       -0.669004000      4.235697000     -5.518751000
C        0.121568000      4.495993000     -3.533360000
H        0.040670000      5.579229000     -3.558243000
C        0.634684000      3.887478000     -2.383672000
C        0.353260000      0.187379000     -3.469188000
H        0.834167000     -0.159775000     -4.390802000
H       -0.656697000     -0.236994000     -3.452692000
H        0.892601000     -0.233694000     -2.623234000
C        1.027074000      4.779868000     -1.226342000
H        0.989394000      4.269278000     -0.260385000
H        0.356326000      5.642789000     -1.173866000
H        2.041906000      5.176363000     -1.349279000
C       -2.069289000     -1.675688000     -1.283904000
C       -1.290504000     -2.697941000     -1.879092000
H       -0.220458000     -2.547019000     -1.964582000
C       -1.899447000     -3.868652000     -2.301070000
H       -1.295368000     -4.652774000     -2.750416000
C       -3.285228000     -4.070716000     -2.155947000
C       -4.050960000     -3.046814000     -1.567705000
H       -5.119996000     -3.192650000     -1.437669000
C       -3.464930000     -1.866639000     -1.143916000
H       -4.047041000     -1.087161000     -0.663404000
C        2.608897000     -1.204791000     -0.403284000
C        3.510079000     -0.680389000     -1.351724000
H        3.117737000     -0.255200000     -2.269333000
C        4.884323000     -0.708177000     -1.117013000
H        5.558667000     -0.301206000     -1.867614000
C        5.416484000     -1.252893000      0.057564000
C        4.515582000     -1.804047000      0.983010000
H        4.902614000     -2.255263000      1.894197000
C        3.143781000     -1.791172000      0.762138000
H        2.461501000     -2.228921000      1.483248000
C       -3.993539000      1.852267000      0.541168000
C       -2.691889000      1.990008000     -0.216506000
C       -1.771867000      3.109599000      0.021400000
C       -2.089351000      4.184550000      1.027465000
C       -3.152136000      3.753202000      2.048108000
C       -4.359668000      3.109557000      1.353470000
O       -1.467653000      1.789992000      0.573210000
H       -4.787190000      1.637584000     -0.183904000
H       -2.626560000      1.479542000     -1.170896000
H       -1.111265000      3.383848000     -0.791537000
H       -1.165856000      4.503030000      1.527742000
H       -2.450628000      5.052102000      0.457357000
H       -2.711489000      3.053949000      2.765101000
H       -3.475748000      4.628547000      2.621168000
H       -5.131643000      2.858771000      2.088915000
H       -4.805593000      3.850449000      0.676394000
H       -3.918024000      0.967411000      1.181626000
C        6.905226000     -1.298959000      0.298885000
H        7.146823000     -1.149394000      1.357136000
H        7.326316000     -2.269979000      0.007774000
H        7.429760000     -0.532071000     -0.280219000
C       -3.935145000     -5.338385000     -2.642865000
H       -4.240348000     -5.243225000     -3.693815000
H       -3.250205000     -6.190135000     -2.581688000
H       -4.834080000     -5.576480000     -2.065443000
103
TS2box (Box)  E = -2258.9782964 Imaginary frequency = 354.47i
Fe      -0.040340000      0.369985000      0.128580000
O        1.183061000     -1.003205000     -0.464119000
O       -1.549912000     -0.441225000     -0.718412000
N        1.664065000      0.942937000      1.366601000
N        1.234992000      1.888268000     -1.052250000
N       -0.346139000     -0.517871000      2.178047000
C        2.717056000      1.488361000      0.741907000
C        3.985080000      1.498540000      1.335503000
H        4.832333000      1.932729000      0.820745000
C        4.141817000      0.918622000      2.589715000
H        5.113353000      0.913475000      3.072047000
C        3.045615000      0.317755000      3.209104000
H        3.154035000     -0.167514000      4.171307000
C        1.818622000      0.321828000      2.543763000
C        0.613088000     -0.402166000      3.026101000
C        0.611406000     -0.982499000      4.410709000
H       -0.335729000     -1.476934000      4.625985000
H        0.789022000     -0.202228000      5.158968000
H        1.418287000     -1.718468000      4.506863000
C       -1.596253000     -1.115835000      2.510890000
C       -2.523758000     -0.362833000      3.258220000
C       -3.789266000     -0.917431000      3.477597000
H       -4.520014000     -0.350491000      4.048072000
C       -4.115851000     -2.178121000      2.977466000
H       -5.104488000     -2.591558000      3.152013000
C       -3.169711000     -2.909503000      2.263541000
H       -3.418815000     -3.893736000      1.878169000
C       -1.891160000     -2.397016000      2.017480000
C       -2.160012000      0.996491000      3.801624000
H       -1.484556000      0.922058000      4.663463000
H       -3.053973000      1.525213000      4.143431000
H       -1.662770000      1.602922000      3.038512000
C       -0.849240000     -3.217453000      1.302421000
H       -0.208055000     -3.738852000      2.027303000
H       -0.200369000     -2.604757000      0.673446000
H       -1.319571000     -3.975200000      0.670941000
C        2.419675000      2.087925000     -0.584726000
C        3.504479000      2.860721000     -1.278893000
H        3.159107000      3.247258000     -2.237573000
H        4.357024000      2.194399000     -1.454086000
H        3.857243000      3.695475000     -0.663753000
C        0.737416000      2.618686000     -2.169594000
C        0.372473000      1.940267000     -3.345984000
C       -0.231694000      2.675147000     -4.372387000
H       -0.510213000      2.161078000     -5.288277000
C       -0.474957000      4.038842000     -4.237067000
H       -0.948553000      4.591123000     -5.042845000
C       -0.117447000      4.691919000     -3.058106000
H       -0.323268000      5.752135000     -2.940727000
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C        0.655776000      0.472882000     -3.532467000
H        1.583723000      0.326321000     -4.101724000
H       -0.147445000     -0.013529000     -4.093945000
H        0.773048000     -0.044800000     -2.580950000
C        0.787908000      4.713536000     -0.707396000
H        0.497753000      4.104707000      0.155313000
H        0.241327000      5.659287000     -0.659929000
H        1.852065000      4.955261000     -0.598972000
C       -1.933978000     -1.591785000     -1.284550000
C       -1.063202000     -2.363972000     -2.080568000
H       -0.043239000     -2.031903000     -2.213655000
C       -1.501137000     -3.561766000     -2.630238000
H       -0.812719000     -4.149013000     -3.233086000
C       -2.805067000     -4.039121000     -2.419433000
C       -3.661966000     -3.266945000     -1.621827000
H       -4.672469000     -3.619070000     -1.429741000
C       -3.243093000     -2.064071000     -1.065341000
H       -3.902672000     -1.502405000     -0.415103000
C        2.481133000     -1.271795000     -0.375114000
C        3.402843000     -0.783837000     -1.327318000
H        3.030175000     -0.231365000     -2.181588000
C        4.768366000     -1.012911000     -1.174372000
H        5.458028000     -0.628178000     -1.922733000
C        5.273918000     -1.731064000     -0.083569000
C        4.350190000     -2.244302000      0.841454000
H        4.714489000     -2.826124000      1.685446000
C        2.984634000     -2.030924000      0.702941000
H        2.280009000     -2.440706000      1.419892000
C       -4.031541000      1.130527000      0.445107000
C       -3.016602000      1.476461000     -0.565814000
C       -2.090866000      2.606099000     -0.332442000
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C       -3.680803000      3.454499000      1.461566000
C       -4.705930000      2.403704000      1.025611000
O       -1.259179000      1.888810000      0.557839000
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H       -3.015828000      0.964809000     -1.519016000
H       -1.566504000      2.893078000     -1.246401000
H       -1.948658000      4.500386000      0.641416000
H       -3.309993000      4.363490000     -0.474269000
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H       -4.202089000      4.347971000      1.822448000
H       -5.338402000      2.096564000      1.864990000
H       -5.373070000      2.830218000      0.265808000
H       -3.529183000      0.594125000      1.259915000
C        6.751810000     -1.994771000      0.065710000
H        7.057437000     -1.991421000      1.117833000
H        7.024875000     -2.975644000     -0.344767000
H        7.348955000     -1.245061000     -0.463454000
C       -3.271979000     -5.326677000     -3.048524000
H       -3.617531000     -5.161303000     -4.077711000
H       -2.465250000     -6.065800000     -3.094535000
H       -4.105990000     -5.765945000     -2.492155000
80
Cox E = -1870.4795725
Fe      -0.000764000      1.074891000     -0.000236000
O        0.740645000      0.112784000     -1.372984000
O       -0.743326000      0.121728000      1.377835000
N        0.000208000      3.220119000     -0.001455000
N       -1.963445000      1.729489000     -0.807766000
N        1.964236000      1.728721000      0.802648000
C       -1.089280000      3.873937000     -0.427069000
C       -1.124824000      5.271075000     -0.439807000
H       -2.004234000      5.800958000     -0.785000000
C       -0.000240000      5.969627000      0.001074000
H       -0.000453000      7.054711000      0.002157000
C        1.124649000      5.270633000      0.440495000
H        2.003915000      5.800157000      0.786609000
C        1.089558000      3.873523000      0.425166000
C        2.215617000      2.989046000      0.840614000
C        3.520015000      3.601974000      1.252400000
H        4.224712000      2.831487000      1.565824000
H        3.364542000      4.300900000      2.082403000
H        3.960642000      4.168179000      0.423593000
C        2.963243000      0.733742000      1.031557000
C        2.913356000     -0.004163000      2.227740000
C        3.831757000     -1.045276000      2.385385000
H        3.817539000     -1.621629000      3.305939000
C        4.754705000     -1.347799000      1.385351000
H        5.451634000     -2.168929000      1.521067000
C        4.782928000     -0.599047000      0.212064000
H        5.492473000     -0.843178000     -0.572631000
C        3.891732000      0.458117000      0.009059000
C        1.928626000      0.346052000      3.313536000
H        2.006102000     -0.358917000      4.145306000
H        0.899977000      0.328698000      2.939719000
H        2.114473000      1.351751000      3.712941000
C        3.920519000      1.252826000     -1.272881000
H        2.913453000      1.412247000     -1.668954000
H        4.498470000      0.722616000     -2.033216000
H        4.388477000      2.236297000     -1.133697000
C       -2.214827000      2.989877000     -0.844721000
C       -3.518603000      3.603268000     -1.257762000
H       -4.222404000      2.833266000     -1.574378000
H       -3.361730000      4.304229000     -2.085770000
H       -3.961140000      4.167301000     -0.428483000
C       -2.961949000      0.734715000     -1.039497000
C       -2.908020000     -0.003504000     -2.235411000
C       -3.825890000     -1.044598000     -2.395976000
H       -3.808586000     -1.621102000     -3.316381000
C       -4.752514000     -1.346680000     -1.399154000
H       -5.449137000     -2.167687000     -1.537191000
C       -4.784815000     -0.597578000     -0.226244000
H       -5.497201000     -0.841376000      0.555984000
C       -3.894090000      0.459462000     -0.020236000
C       -1.920055000      0.346755000     -3.318249000
H       -2.104090000      1.352879000     -3.717396000
H       -1.995849000     -0.357554000     -4.150733000
H       -0.892459000      0.328203000     -2.941654000
C       -3.927651000      1.254178000      1.261602000
H       -2.921789000      1.419174000      1.658329000
H       -4.503038000      0.720904000      2.021742000
H       -4.401019000      2.235003000      1.121930000
C       -1.430223000     -1.016458000      1.557074000
C       -1.992736000     -1.276259000      2.820210000
H       -1.835930000     -0.557698000      3.618504000
C       -2.744357000     -2.429992000      3.019962000
H       -3.179799000     -2.624410000      3.995704000
C       -2.939951000     -3.336787000      1.973006000
C       -2.373372000     -3.082017000      0.719932000
H       -2.526140000     -3.778071000     -0.099130000
C       -1.621855000     -1.932992000      0.506040000
H       -1.199249000     -1.721358000     -0.468937000
C        1.425864000     -1.027499000     -1.544237000
C        1.610680000     -1.940025000     -0.488448000
H        1.183354000     -1.723773000      0.483402000
C        2.361500000     -3.090994000     -0.693697000
H        2.509070000     -3.783868000      0.129003000
C        2.933981000     -3.351885000     -1.942850000
C        2.744905000     -2.449321000     -2.994637000
H        3.184854000     -2.648578000     -3.967367000
C        1.994083000     -1.293638000     -2.803536000
H        1.842372000     -0.578244000     -3.605640000
H        3.521316000     -4.251707000     -2.096396000
H       -3.527827000     -4.235089000      2.133330000
97
1box(Cox)  E = -2180.3742109
Fe      -0.035950000      0.182360000      0.016751000
O        1.277273000     -1.102782000     -0.544044000
O       -1.515392000     -0.558639000     -0.830559000
N        1.462258000      0.958120000      1.331004000
N        1.094897000      1.825497000     -1.146299000
N       -0.421768000     -0.721801000      2.050300000
C        2.493481000      1.593050000      0.755789000
C        3.693179000      1.785725000      1.450461000
H        4.529620000      2.289134000      0.983891000
C        3.796575000      1.303605000      2.752118000
H        4.713062000      1.447115000      3.314540000
C        2.728692000      0.607330000      3.317802000
H        2.806579000      0.195801000      4.316535000
C        1.575551000      0.420030000      2.552318000
C        0.435276000     -0.445566000      2.967783000
C        0.399674000     -0.985399000      4.367894000
H       -0.466173000     -1.631808000      4.511304000
H        0.363657000     -0.169127000      5.098063000
H        1.306702000     -1.566813000      4.569545000
C       -1.585928000     -1.515094000      2.282717000
C       -2.688538000     -0.943623000      2.945425000
C       -3.868686000     -1.691551000      3.014054000
H       -4.733839000     -1.261480000      3.511299000
C       -3.940912000     -2.971357000      2.467710000
H       -4.867419000     -3.534413000      2.523970000
C       -2.818577000     -3.533035000      1.863902000
H       -2.865567000     -4.537134000      1.453320000
C       -1.620767000     -2.820680000      1.760217000
C       -2.596318000      0.415173000      3.592990000
H       -2.104846000      0.357793000      4.573162000
H       -3.592275000      0.833643000      3.762620000
H       -2.030115000      1.114924000      2.974964000
C       -0.385333000     -3.459016000      1.180278000
H        0.307480000     -3.753043000      1.981635000
H        0.158207000     -2.784800000      0.515081000
H       -0.643777000     -4.360677000      0.620297000
C        2.252933000      2.081814000     -0.630542000
C        3.373398000      2.805133000     -1.321582000
H        3.114090000      3.032988000     -2.355128000
H        4.261859000      2.165504000     -1.312828000
H        3.626719000      3.738107000     -0.807157000
C        0.662884000      2.453166000     -2.353876000
C        0.253046000      1.660497000     -3.446564000
C       -0.263346000      2.302772000     -4.576394000
H       -0.563323000      1.695138000     -5.425905000
C       -0.396621000      3.686203000     -4.630213000
H       -0.808441000      4.162895000     -5.514256000
C       -0.001595000      4.455438000     -3.539843000
H       -0.112127000      5.535886000     -3.569553000
C        0.538816000      3.867208000     -2.392404000
C        0.380093000      0.157794000     -3.469997000
H        0.986402000     -0.155432000     -4.328592000
H       -0.603034000     -0.311463000     -3.582777000
H        0.836397000     -0.248749000     -2.570169000
C        0.920848000      4.773868000     -1.243015000
H        0.893344000      4.269590000     -0.273414000
H        0.237644000      5.627048000     -1.194530000
H        1.929395000      5.184382000     -1.371806000
C       -2.057461000     -1.670709000     -1.295464000
C       -1.274153000     -2.667172000     -1.922551000
H       -0.205312000     -2.508516000     -2.005411000
C       -1.881433000     -3.826983000     -2.385879000
H       -1.279587000     -4.593052000     -2.866117000
C       -3.261463000     -4.017373000     -2.234389000
C       -4.040282000     -3.031568000     -1.614423000
H       -5.108443000     -3.182886000     -1.490548000
C       -3.450400000     -1.864257000     -1.151252000
H       -4.028765000     -1.098636000     -0.644478000
C        2.597348000     -1.189068000     -0.365620000
C        3.490969000     -0.670194000     -1.326323000
H        3.088477000     -0.249374000     -2.241283000
C        4.867416000     -0.710705000     -1.105901000
H        5.541081000     -0.315058000     -1.861740000
C        5.383622000     -1.262123000      0.068595000
C        4.504726000     -1.811079000      1.008681000
H        4.897486000     -2.271043000      1.911689000
C        3.129885000     -1.782133000      0.797601000
H        2.444317000     -2.218615000      1.516457000
C       -4.022763000      1.834196000      0.677115000
C       -2.754114000      1.949808000     -0.137332000
C       -1.834770000      3.084009000      0.016867000
C       -2.118285000      4.194164000      0.994471000
C       -3.129971000      3.792741000      2.077274000
C       -4.362089000      3.116599000      1.461358000
O       -1.493626000      1.789151000      0.607169000
H       -4.843248000      1.593828000     -0.009050000
H       -2.722600000      1.401066000     -1.071765000
H       -1.211912000      3.331440000     -0.833821000
H       -1.176974000      4.539653000      1.440506000
H       -2.513440000      5.036044000      0.408570000
H       -2.651178000      3.122731000      2.797799000
H       -3.434570000      4.685923000      2.632914000
H       -5.097875000      2.886445000      2.239375000
H       -4.844513000      3.830419000      0.780310000
H       -3.919888000      0.970179000      1.341298000
H        6.455514000     -1.292820000      0.236567000
H       -3.726946000     -4.928023000     -2.598387000
97
TS2box (Cox)  E = -2180.3317856 Imaginary frequency = 351.46i
Fe      -0.042887000      0.368363000      0.122719000
O        1.176452000     -1.003663000     -0.471194000
O       -1.550402000     -0.437465000     -0.726108000
N        1.667672000      0.940477000      1.356005000
N        1.229002000      1.889725000     -1.058428000
N       -0.340373000     -0.519178000      2.170538000
C        2.716800000      1.492282000      0.731113000
C        3.985758000      1.505637000      1.322088000
H        4.830197000      1.945578000      0.807516000
C        4.147480000      0.921827000      2.574144000
H        5.120068000      0.918666000      3.054289000
C        3.055132000      0.314522000      3.193554000
H        3.167295000     -0.173359000      4.154001000
C        1.826393000      0.316932000      2.531115000
C        0.622674000     -0.408531000      3.015108000
C        0.625966000     -0.994358000      4.397177000
H       -0.320308000     -1.489656000      4.614108000
H        0.806496000     -0.217165000      5.147939000
H        1.433326000     -1.730609000      4.487075000
C       -1.591096000     -1.113960000      2.508309000
C       -2.511302000     -0.359157000      3.262935000
C       -3.777336000     -0.909963000      3.488975000
H       -4.502598000     -0.341863000      4.065239000
C       -4.111100000     -2.168591000      2.988396000
H       -5.099998000     -2.579096000      3.168175000
C       -3.171666000     -2.902088000      2.267798000
H       -3.426138000     -3.885149000      1.883029000
C       -1.892770000     -2.393616000      2.015118000
C       -2.139437000      0.997117000      3.808495000
H       -1.461390000      0.917172000      4.667793000
H       -3.029711000      1.528877000      4.155091000
H       -1.642212000      1.603707000      3.045548000
C       -0.857328000     -3.217468000      1.294720000
H       -0.212427000     -3.738416000      2.016601000
H       -0.211470000     -2.607470000      0.660200000
H       -1.332973000     -3.975838000      0.668113000
C        2.413899000      2.093580000     -0.593631000
C        3.494069000      2.871028000     -1.289478000
H        3.144606000      3.259110000     -2.246002000
H        4.347703000      2.207263000     -1.469315000
H        3.847136000      3.704887000     -0.673363000
C        0.725121000      2.621961000     -2.172140000
C        0.357032000      1.945403000     -3.348595000
C       -0.253092000      2.681239000     -4.370739000
H       -0.534193000      2.168743000     -5.286678000
C       -0.498570000      4.044109000     -4.231160000
H       -0.976742000      4.597212000     -5.033641000
C       -0.136977000      4.695463000     -3.052486000
H       -0.343978000      5.755104000     -2.932205000
C        0.475503000      4.004857000     -2.003964000
C        0.644398000      0.479616000     -3.540327000
H        1.570255000      0.337989000     -4.114191000
H       -0.159636000     -0.008273000     -4.099223000
H        0.767654000     -0.040057000     -2.590749000
C        0.779691000      4.715191000     -0.706507000
H        0.499081000      4.103659000      0.157390000
H        0.228373000      5.657869000     -0.653441000
H        1.843210000      4.962870000     -0.605631000
C       -1.938463000     -1.589117000     -1.292123000
C       -1.070621000     -2.355399000     -2.095952000
H       -0.052721000     -2.019631000     -2.234182000
C       -1.513566000     -3.551137000     -2.652070000
H       -0.833538000     -4.136445000     -3.264470000
C       -2.815726000     -4.008125000     -2.424361000
C       -3.678997000     -3.252243000     -1.626300000
H       -4.690005000     -3.601139000     -1.435831000
C       -3.249613000     -2.053454000     -1.065484000
H       -3.901464000     -1.486460000     -0.412210000
C        2.472370000     -1.282918000     -0.382857000
C        3.392842000     -0.798950000     -1.339920000
H        3.017372000     -0.242993000     -2.190658000
C        4.756655000     -1.046729000     -1.196775000
H        5.449165000     -0.672792000     -1.946591000
C        5.236849000     -1.775473000     -0.106286000
C        4.328611000     -2.289423000      0.825830000
H        4.689806000     -2.884011000      1.660844000
C        2.964416000     -2.054025000      0.692304000
H        2.252300000     -2.460948000      1.403250000
C       -4.032166000      1.136066000      0.465670000
C       -3.024578000      1.479593000     -0.552376000
C       -2.094347000      2.607202000     -0.326994000
C       -2.743357000      3.832881000      0.317459000
C       -3.666575000      3.458592000      1.481120000
C       -4.697940000      2.410187000      1.054383000
O       -1.256616000      1.887270000      0.556223000
H       -4.771772000      0.445015000      0.052218000
H       -3.029734000      0.965314000     -1.504120000
H       -1.576746000      2.892613000     -1.245146000
H       -1.939794000      4.501200000      0.645711000
H       -3.310854000      4.366718000     -0.458031000
H       -3.067267000      3.073791000      2.309854000
H       -4.182734000      4.353199000      1.846432000
H       -5.322537000      2.103220000      1.899640000
H       -5.371829000      2.838484000      0.301653000
H       -3.524261000      0.596894000      1.275547000
H        6.299764000     -1.967248000      0.001084000
H       -3.152518000     -4.942370000     -2.862523000
80
Dox E = -2068.9421288
Fe      -1.059308000     -0.114623000     -0.013529000
O       -0.028737000     -0.639601000      1.415666000
O       -0.150766000      0.622493000     -1.431976000
N       -3.190341000     -0.344773000     -0.033036000
N       -1.931592000      1.827288000      0.626290000
N       -1.484953000     -2.198757000     -0.659248000
C       -3.963671000      0.698211000      0.298941000
C       -5.356731000      0.584587000      0.296199000
H       -5.983031000      1.426077000      0.566208000
C       -5.924244000     -0.639021000     -0.061146000
H       -7.003036000     -0.755119000     -0.072306000
C       -5.102196000     -1.713156000     -0.404004000
H       -5.529474000     -2.668106000     -0.684645000
C       -3.717132000     -1.527776000     -0.378027000
C       -2.711822000     -2.582905000     -0.692722000
C       -3.178269000     -3.972191000     -1.007864000
H       -2.333200000     -4.615521000     -1.253640000
H       -3.870851000     -3.954861000     -1.857371000
H       -3.714932000     -4.403854000     -0.155050000
C       -0.389213000     -3.105146000     -0.793201000
C        0.366506000     -3.074921000     -1.978860000
C        1.495925000     -3.894784000     -2.049031000
H        2.087545000     -3.895204000     -2.959966000
C        1.866013000     -4.703003000     -0.975104000
H        2.753661000     -5.324001000     -1.044001000
C        1.098777000     -4.713786000      0.186821000
H        1.393124000     -5.334908000      1.027408000
C       -0.044812000     -3.919010000      0.303815000
C       -0.054676000     -2.215827000     -3.143311000
H        0.673310000     -2.284781000     -3.955798000
H       -0.148793000     -1.165136000     -2.850457000
H       -1.027406000     -2.531827000     -3.542388000
C       -0.860649000     -3.927293000      1.572729000
H       -1.122739000     -2.913050000      1.888081000
H       -0.295722000     -4.394769000      2.382492000
H       -1.792852000     -4.495301000      1.455986000
C       -3.212496000      1.941890000      0.633395000
C       -3.970089000      3.199087000      0.937411000
H       -3.286552000      4.005712000      1.203031000
H       -4.662747000      3.031272000      1.770265000
H       -4.566076000      3.511396000      0.072007000
C       -1.056194000      2.944941000      0.783007000
C       -0.333226000      3.068252000      1.983136000
C        0.595934000      4.107706000      2.076631000
H        1.157036000      4.227809000      2.998881000
C        0.806635000      4.982269000      1.011541000
H        1.541581000      5.776352000      1.098756000
C        0.075983000      4.837668000     -0.164817000
H        0.247950000      5.511915000     -0.998400000
C       -0.871448000      3.819846000     -0.305506000
C       -0.584801000      2.132983000      3.137834000
H       -1.611000000      2.230566000      3.515559000
H        0.093906000      2.352680000      3.966060000
H       -0.444361000      1.088192000      2.842455000
C       -1.645979000      3.663044000     -1.590575000
H       -1.688120000      2.617286000     -1.908913000
H       -1.172560000      4.237847000     -2.389882000
H       -2.676887000      4.027986000     -1.493847000
C        0.903958000      1.424815000     -1.625282000
C        1.136378000      1.946223000     -2.912494000
H        0.468027000      1.663009000     -3.718926000
C        2.193788000      2.820511000     -3.135750000
H        2.387581000      3.238185000     -4.117675000
C        3.020851000      3.164116000     -2.068266000
C        2.821902000      2.652499000     -0.787758000
H        3.484158000      2.950222000      0.017288000
C        1.763227000      1.782741000     -0.567103000
H        1.576297000      1.393951000      0.426240000
C        1.167920000     -1.203773000      1.623044000
C        2.100184000     -1.363205000      0.578195000
H        1.852343000     -1.012118000     -0.415810000
C        3.313820000     -1.994177000      0.812345000
H        4.036701000     -2.138837000      0.017464000
C        3.594873000     -2.465264000      2.093039000
C        2.697524000     -2.312055000      3.147939000
H        2.958993000     -2.688807000      4.130735000
C        1.484212000     -1.676319000      2.911282000
H        0.758766000     -1.546600000      3.707595000
F        4.038300000      4.016849000     -2.279188000
F        4.764662000     -3.088522000      2.316640000
97
1box(Dox)  E = -2378.8365013
Fe      -0.040628000      0.198254000      0.010664000
O        1.257999000     -1.100168000     -0.572632000
O       -1.557353000     -0.532167000     -0.811906000
N        1.454737000      0.955700000      1.331399000
N        1.101687000      1.844937000     -1.144732000
N       -0.430251000     -0.736949000      2.034719000
C        2.491912000      1.586918000      0.761920000
C        3.689687000      1.770876000      1.463047000
H        4.531163000      2.272022000      1.002868000
C        3.783600000      1.286457000      2.764799000
H        4.698132000      1.424199000      3.331924000
C        2.708761000      0.595478000      3.324363000
H        2.779439000      0.182659000      4.323131000
C        1.558492000      0.415269000      2.552570000
C        0.416535000     -0.454835000      2.959307000
C        0.369962000     -0.992976000      4.359899000
H       -0.502152000     -1.631794000      4.499594000
H        0.336711000     -0.174500000      5.087770000
H        1.270433000     -1.581908000      4.569133000
C       -1.573902000     -1.565630000      2.249851000
C       -2.716845000     -1.018617000      2.860531000
C       -3.870313000     -1.808251000      2.915412000
H       -4.765429000     -1.397863000      3.374799000
C       -3.877379000     -3.105598000      2.407038000
H       -4.782818000     -3.702714000      2.453723000
C       -2.716387000     -3.640983000      1.854391000
H       -2.712117000     -4.659223000      1.476896000
C       -1.544084000     -2.885449000      1.763824000
C       -2.686575000      0.356732000      3.477101000
H       -2.209251000      0.338342000      4.466034000
H       -3.699695000      0.742494000      3.621077000
H       -2.133559000      1.061625000      2.853340000
C       -0.269762000     -3.487609000      1.231360000
H        0.427757000     -3.705376000      2.052606000
H        0.244087000     -2.817987000      0.538079000
H       -0.473534000     -4.429387000      0.716240000
C        2.262168000      2.082833000     -0.624235000
C        3.396701000      2.790967000     -1.308609000
H        3.147829000      3.019520000     -2.344575000
H        4.278032000      2.141778000     -1.292132000
H        3.658044000      3.722215000     -0.795217000
C        0.681643000      2.484764000     -2.349485000
C        0.240585000      1.702053000     -3.438283000
C       -0.253303000      2.356449000     -4.570797000
H       -0.572825000      1.755941000     -5.418211000
C       -0.342220000      3.743447000     -4.629767000
H       -0.737497000      4.229927000     -5.515997000
C        0.075383000      4.502827000     -3.541448000
H       -0.002197000      5.586052000     -3.574132000
C        0.599239000      3.902057000     -2.392515000
C        0.296738000      0.194467000     -3.449415000
H        0.774613000     -0.158453000     -4.370418000
H       -0.713962000     -0.227992000     -3.428510000
H        0.837801000     -0.222844000     -2.602785000
C        1.006561000      4.804767000     -1.248251000
H        0.986329000      4.302908000     -0.277193000
H        0.333693000      5.665800000     -1.192295000
H        2.017655000      5.203992000     -1.391055000
C       -2.102112000     -1.658130000     -1.221014000
C       -1.323323000     -2.689848000     -1.801960000
H       -0.255200000     -2.535795000     -1.900752000
C       -1.924643000     -3.873486000     -2.200319000
H       -1.352843000     -4.681385000     -2.644098000
C       -3.301259000     -4.028270000     -2.021146000
C       -4.097365000     -3.026775000     -1.461171000
H       -5.161100000     -3.198323000     -1.338936000
C       -3.498265000     -1.842141000     -1.067436000
H       -4.075976000     -1.049802000     -0.604314000
C        2.579736000     -1.183415000     -0.399322000
C        3.470591000     -0.672642000     -1.366942000
H        3.067509000     -0.257642000     -2.283973000
C        4.849320000     -0.703199000     -1.159583000
H        5.541256000     -0.321273000     -1.903411000
C        5.343817000     -1.246009000      0.020579000
C        4.495500000     -1.793737000      0.979583000
H        4.920502000     -2.238454000      1.873528000
C        3.121431000     -1.766360000      0.765740000
H        2.444242000     -2.198307000      1.493986000
C       -4.006417000      1.891767000      0.541007000
C       -2.699548000      2.034428000     -0.206910000
C       -1.779133000      3.149729000      0.048842000
C       -2.101249000      4.215663000      1.062679000
C       -3.175241000      3.779685000      2.069641000
C       -4.377525000      3.144145000      1.358681000
O       -1.480826000      1.823187000      0.589176000
H       -4.795373000      1.681934000     -0.190561000
H       -2.628777000      1.534797000     -1.166805000
H       -1.112552000      3.429916000     -0.756815000
H       -1.180955000      4.525952000      1.573845000
H       -2.453859000      5.089756000      0.497210000
H       -2.743689000      3.074682000      2.786504000
H       -3.502316000      4.651936000      2.645291000
H       -5.157070000      2.889711000      2.084707000
H       -4.815320000      3.890606000      0.682528000
H       -3.934975000      1.003469000      1.177334000
F        6.674721000     -1.256685000      0.237224000
F       -3.878218000     -5.179042000     -2.397705000
97
TS2box (Dox)  E = -2378.7935441 Imaginary frequency = 352.89i
Fe      -0.044025000      0.375884000      0.125950000
O        1.170164000     -1.004052000     -0.479687000
O       -1.557334000     -0.436443000     -0.718509000
N        1.669052000      0.937857000      1.356057000
N        1.232004000      1.892286000     -1.057899000
N       -0.341260000     -0.519823000      2.171424000
C        2.719213000      1.488161000      0.730900000
C        3.989548000      1.495239000      1.319646000
H        4.834415000      1.935734000      0.806020000
C        4.151999000      0.906497000      2.569493000
H        5.125619000      0.898380000      3.047588000
C        3.058195000      0.301859000      3.189449000
H        3.170496000     -0.188534000      4.148615000
C        1.827989000      0.311141000      2.529718000
C        0.622405000     -0.410821000      3.015507000
C        0.624476000     -0.994193000      4.398620000
H       -0.323047000     -1.486618000      4.616702000
H        0.806862000     -0.215688000      5.147594000
H        1.429912000     -1.732227000      4.491002000
C       -1.591551000     -1.115766000      2.508701000
C       -2.515805000     -0.360567000      3.257550000
C       -3.780890000     -0.914247000      3.482345000
H       -4.509321000     -0.346044000      4.054455000
C       -4.109239000     -2.176644000      2.987678000
H       -5.096878000     -2.589908000      3.167904000
C       -3.165275000     -2.911090000      2.273753000
H       -3.414961000     -3.898066000      1.895749000
C       -1.887899000     -2.398818000      2.021079000
C       -2.147835000      0.997814000      3.800339000
H       -1.469449000      0.920861000      4.659638000
H       -3.039426000      1.527673000      4.146374000
H       -1.652166000      1.604404000      3.036370000
C       -0.847149000     -3.221044000      1.306290000
H       -0.194765000     -3.728582000      2.030921000
H       -0.209677000     -2.611248000      0.662885000
H       -1.317473000     -3.991831000      0.690691000
C        2.416774000      2.094663000     -0.591600000
C        3.497118000      2.875370000     -1.283708000
H        3.148540000      3.266120000     -2.239474000
H        4.353140000      2.214876000     -1.464590000
H        3.848003000      3.707856000     -0.664481000
C        0.729830000      2.627370000     -2.170625000
C        0.364399000      1.953240000     -3.349341000
C       -0.243473000      2.690691000     -4.371534000
H       -0.521972000      2.180220000     -5.289384000
C       -0.489466000      4.053302000     -4.229687000
H       -0.965667000      4.607987000     -5.032211000
C       -0.130649000      4.702280000     -3.048903000
H       -0.337915000      5.761679000     -2.927123000
C        0.479698000      4.009827000     -2.000244000
C        0.654123000      0.488073000     -3.543198000
H        1.587646000      0.348344000     -4.105099000
H       -0.141855000      0.003128000     -4.116112000
H        0.764289000     -0.034898000     -2.593569000
C        0.781106000      4.717719000     -0.700820000
H        0.499242000      4.104444000      0.161456000
H        0.229309000      5.660046000     -0.646918000
H        1.844290000      4.965804000     -0.597610000
C       -1.940058000     -1.589027000     -1.280640000
C       -1.070505000     -2.353310000     -2.087437000
H       -0.055236000     -2.012463000     -2.230456000
C       -1.498489000     -3.552852000     -2.643164000
H       -0.839830000     -4.154651000     -3.260197000
C       -2.796597000     -3.994338000     -2.395647000
C       -3.677803000     -3.265280000     -1.601556000
H       -4.678172000     -3.645272000     -1.424347000
C       -3.247399000     -2.064592000     -1.048616000
H       -3.902546000     -1.503378000     -0.394370000
C        2.465194000     -1.286294000     -0.390229000
C        3.389821000     -0.804943000     -1.345085000
H        3.019989000     -0.247058000     -2.196540000
C        4.754475000     -1.049283000     -1.206806000
H        5.470665000     -0.689519000     -1.938569000
C        5.203641000     -1.778319000     -0.111332000
C        4.317962000     -2.301867000      0.827548000
H        4.704964000     -2.894229000      1.650281000
C        2.956233000     -2.060425000      0.684238000
H        2.245181000     -2.468729000      1.394665000
C       -4.033671000      1.137818000      0.449956000
C       -3.021934000      1.487036000     -0.562115000
C       -2.092967000      2.613802000     -0.326490000
C       -2.746963000      3.836597000      0.318777000
C       -3.679565000      3.457906000      1.473497000
C       -4.706754000      2.410377000      1.034889000
O       -1.257506000      1.892234000      0.557458000
H       -4.769334000      0.445207000      0.032120000
H       -3.023693000      0.979909000     -1.517937000
H       -1.571438000      2.903664000     -1.241010000
H       -1.945604000      4.503132000      0.655956000
H       -3.308228000      4.373973000     -0.458751000
H       -3.087266000      3.070822000      2.306203000
H       -4.199306000      4.351057000      1.837177000
H       -5.338744000      2.100652000      1.873576000
H       -5.373981000      2.839621000      0.276864000
H       -3.528342000      0.601635000      1.263404000
F        6.525193000     -1.998427000      0.038457000
F       -3.207650000     -5.156259000     -2.932480000
80
Eox E = -2789.6697059
Fe      -1.041443000     -0.114080000     -0.013323000
O       -0.010096000     -0.628466000      1.420273000
O       -0.121751000      0.610874000     -1.431777000
N       -3.170774000     -0.343408000     -0.032036000
N       -1.912520000      1.835806000      0.611346000
N       -1.466285000     -2.204431000     -0.646754000
C       -3.944070000      0.700330000      0.298206000
C       -5.337083000      0.586589000      0.297296000
H       -5.962989000      1.428615000      0.566405000
C       -5.905158000     -0.637336000     -0.057862000
H       -6.983967000     -0.753283000     -0.068122000
C       -5.083415000     -1.711898000     -0.399777000
H       -5.510936000     -2.667185000     -0.678763000
C       -3.698281000     -1.527017000     -0.374380000
C       -2.694572000     -2.584626000     -0.684178000
C       -3.164056000     -3.972984000     -0.998648000
H       -2.320377000     -4.618953000     -1.242046000
H       -3.854772000     -3.954087000     -1.849645000
H       -3.703775000     -4.402497000     -0.146717000
C       -0.375100000     -3.118855000     -0.766469000
C        0.393504000     -3.099616000     -1.944110000
C        1.517281000     -3.928386000     -1.998354000
H        2.118865000     -3.937150000     -2.902681000
C        1.870732000     -4.733331000     -0.916385000
H        2.756429000     -5.358410000     -0.970983000
C        1.090370000     -4.734288000      0.236859000
H        1.373078000     -5.351919000      1.083814000
C       -0.049477000     -3.932204000      0.337164000
C       -0.008129000     -2.242586000     -3.116910000
H        0.724561000     -2.326434000     -3.923712000
H       -0.090474000     -1.188612000     -2.832155000
H       -0.982128000     -2.548148000     -3.520906000
C       -0.880500000     -3.932782000      1.596272000
H       -1.147655000     -2.917224000      1.903302000
H       -0.324775000     -4.394986000      2.415234000
H       -1.810659000     -4.502473000      1.471989000
C       -3.194006000      1.946229000      0.625407000
C       -3.953586000      3.202139000      0.929552000
H       -3.271251000      4.011367000      1.190080000
H       -4.641787000      3.033912000      1.766019000
H       -4.554584000      3.510800000      0.066350000
C       -1.042702000      2.960610000      0.750544000
C       -0.307938000      3.100131000      1.941667000
C        0.613807000      4.147751000      2.015794000
H        1.184090000      4.280293000      2.930666000
C        0.807495000      5.013379000      0.940271000
H        1.539700000      5.811569000      1.010581000
C        0.064656000      4.853557000     -0.226550000
H        0.224817000      5.520204000     -1.068371000
C       -0.877678000      3.828761000     -0.347056000
C       -0.539349000      2.173418000      3.107397000
H       -1.563288000      2.263354000      3.493009000
H        0.143824000      2.408685000      3.927596000
H       -0.390117000      1.127051000      2.821858000
C       -1.667560000      3.657819000     -1.620937000
H       -1.710206000      2.609473000     -1.930986000
H       -1.206438000      4.227971000     -2.430530000
H       -2.698538000      4.019628000     -1.514380000
C        0.906974000      1.449489000     -1.605102000
C        1.111358000      2.025471000     -2.872714000
H        0.449581000      1.747624000     -3.686492000
C        2.127902000      2.952890000     -3.067015000
H        2.281941000      3.408575000     -4.038859000
C        2.954025000      3.301114000     -1.994699000
C        2.782196000      2.718413000     -0.736205000
H        3.430181000      3.000827000      0.085425000
C        1.764401000      1.795928000     -0.542959000
H        1.605193000      1.361260000      0.436071000
C        1.170527000     -1.229917000      1.609768000
C        2.098591000     -1.382075000      0.561463000
H        1.866552000     -0.986586000     -0.419603000
C        3.285674000     -2.068571000      0.770499000
H        3.991552000     -2.203851000     -0.040758000
C        3.557434000     -2.606803000      2.031191000
C        2.659766000     -2.445750000      3.090348000
H        2.891836000     -2.862198000      4.064292000
C        1.472832000     -1.754211000      2.880272000
H        0.754646000     -1.626221000      3.683513000
Cl       4.212118000      4.492423000     -2.226095000
Cl       5.035358000     -3.505935000      2.281815000
97
1box(Eox)  E = -3099.5644818
Fe      -0.039930000      0.201514000     -0.010766000
O        1.252069000     -1.106023000     -0.597403000
O       -1.559605000     -0.504287000     -0.839548000
N        1.450972000      0.946894000      1.321041000
N        1.108338000      1.845390000     -1.151995000
N       -0.430767000     -0.758659000      2.003062000
C        2.489225000      1.584741000      0.760918000
C        3.681974000      1.768838000      1.470004000
H        4.526883000      2.270204000      1.016469000
C        3.767670000      1.281695000      2.771595000
H        4.679108000      1.418226000      3.343912000
C        2.690249000      0.588330000      3.322878000
H        2.754930000      0.173948000      4.321411000
C        1.546351000      0.405068000      2.541969000
C        0.406771000     -0.474474000      2.935510000
C        0.353392000     -1.019908000      4.332909000
H       -0.518322000     -1.660917000      4.464538000
H        0.314731000     -0.204887000      5.064381000
H        1.253732000     -1.608306000      4.544381000
C       -1.564581000     -1.605411000      2.205884000
C       -2.723928000     -1.073474000      2.798350000
C       -3.863956000     -1.882650000      2.846921000
H       -4.771170000     -1.484271000      3.292943000
C       -3.842518000     -3.184039000      2.349502000
H       -4.737950000     -3.796451000      2.389833000
C       -2.666207000     -3.703890000      1.814996000
H       -2.640657000     -4.724451000      1.445037000
C       -1.506115000     -2.928860000      1.731854000
C       -2.721862000      0.305228000      3.407823000
H       -2.254709000      0.298490000      4.401905000
H       -3.742245000      0.676015000      3.539523000
H       -2.172485000      1.015489000      2.787142000
C       -0.215817000     -3.514515000      1.220159000
H        0.480062000     -3.702778000      2.050022000
H        0.287859000     -2.847243000      0.517449000
H       -0.396811000     -4.469866000      0.721852000
C        2.266454000      2.083326000     -0.625602000
C        3.404092000      2.792836000     -1.302835000
H        3.162143000      3.019264000     -2.340910000
H        4.286547000      2.145667000     -1.278831000
H        3.660100000      3.725255000     -0.789047000
C        0.690270000      2.488747000     -2.355857000
C        0.241882000      1.708839000     -3.444336000
C       -0.251403000      2.366532000     -4.575090000
H       -0.576321000      1.768120000     -5.421887000
C       -0.332672000      3.753999000     -4.633520000
H       -0.727672000      4.242920000     -5.518509000
C        0.093112000      4.510568000     -3.546639000
H        0.022602000      5.594261000     -3.579317000
C        0.616981000      3.906873000     -2.399189000
C        0.289890000      0.200891000     -3.459632000
H        0.755011000     -0.151390000     -4.387270000
H       -0.722656000     -0.216388000     -3.427605000
H        0.838397000     -0.222330000     -2.620965000
C        1.034547000      4.811051000     -1.259475000
H        1.029925000      4.310457000     -0.287643000
H        0.358466000      5.669021000     -1.194990000
H        2.041622000      5.214997000     -1.416297000
C       -2.127946000     -1.635861000     -1.200724000
C       -1.373972000     -2.698574000     -1.753344000
H       -0.306435000     -2.562767000     -1.882456000
C       -1.994671000     -3.892992000     -2.083392000
H       -1.424964000     -4.717000000     -2.498880000
C       -3.371686000     -4.038316000     -1.869080000
C       -4.139437000     -2.990555000     -1.344655000
H       -5.203294000     -3.128130000     -1.187461000
C       -3.521911000     -1.794791000     -1.020017000
H       -4.085632000     -0.976128000     -0.586487000
C        2.571493000     -1.180170000     -0.417567000
C        3.464063000     -0.664683000     -1.380568000
H        3.065048000     -0.263171000     -2.305477000
C        4.839298000     -0.664094000     -1.155596000
H        5.519062000     -0.266898000     -1.902438000
C        5.342252000     -1.179288000      0.038559000
C        4.483471000     -1.745379000      0.983861000
H        4.891358000     -2.176296000      1.892178000
C        3.112973000     -1.751186000      0.752941000
H        2.438225000     -2.193281000      1.477171000
C       -3.989311000      1.930678000      0.495682000
C       -2.668616000      2.076339000     -0.227137000
C       -1.740414000      3.174245000      0.072083000
C       -2.066619000      4.217689000      1.107584000
C       -3.162843000      3.769703000      2.085028000
C       -4.359927000      3.167017000      1.337628000
O       -1.465056000      1.831026000      0.582752000
H       -4.768117000      1.747594000     -0.253649000
H       -2.587829000      1.600777000     -1.198533000
H       -1.058196000      3.466564000     -0.715507000
H       -1.151297000      4.503380000      1.641536000
H       -2.399158000      5.110187000      0.558994000
H       -2.752222000      3.041822000      2.791355000
H       -3.489513000      4.631266000      2.676703000
H       -5.155091000      2.904176000      2.043365000
H       -4.776830000      3.935188000      0.672732000
H       -3.938511000      1.027021000      1.111951000
Cl      -4.143357000     -5.554551000     -2.254785000
Cl       7.066422000     -1.128260000      0.353239000

97
TS2box (Eox)  E = -3099.5217021 Imaginary frequency = 351.25i
Fe      -0.042823000      0.372504000      0.121003000
O        1.162517000     -1.016186000     -0.496415000
O       -1.556696000     -0.435139000     -0.728866000
N        1.671263000      0.928111000      1.352612000
N        1.236186000      1.882876000     -1.059968000
N       -0.341121000     -0.527462000      2.163325000
C        2.722318000      1.478915000      0.729578000
C        3.991422000      1.485714000      1.320592000
H        4.838670000      1.921912000      0.807326000
C        4.150412000      0.899580000      2.572263000
H        5.123913000      0.889046000      3.050471000
C        3.054442000      0.299252000      3.192441000
H        3.164246000     -0.188108000      4.153438000
C        1.826133000      0.305905000      2.528927000
C        0.619655000     -0.417150000      3.010783000
C        0.618181000     -1.000822000      4.393581000
H       -0.329108000     -1.494860000      4.608833000
H        0.797232000     -0.222118000      5.143158000
H        1.424626000     -1.737482000      4.488161000
C       -1.591150000     -1.126708000      2.497347000
C       -2.519179000     -0.373926000      3.244031000
C       -3.782768000     -0.931796000      3.467133000
H       -4.514074000     -0.365718000      4.037674000
C       -4.105596000     -2.196158000      2.973794000
H       -5.091960000     -2.612837000      3.153034000
C       -3.157697000     -2.928371000      2.262883000
H       -3.402960000     -3.916906000      1.886135000
C       -1.881814000     -2.411714000      2.011372000
C       -2.156095000      0.984907000      3.789142000
H       -1.483810000      0.908162000      4.653248000
H       -3.050415000      1.514028000      4.129221000
H       -1.655500000      1.592374000      3.029184000
C       -0.837007000     -3.231668000      1.300016000
H       -0.178076000     -3.727621000      2.026717000
H       -0.206476000     -2.622459000      0.649266000
H       -1.303124000     -4.011595000      0.692905000
C        2.421377000      2.084160000     -0.593972000
C        3.502714000      2.863028000     -1.286010000
H        3.155737000      3.252349000     -2.242921000
H        4.358480000      2.201553000     -1.464232000
H        3.853447000      3.696177000     -0.667624000
C        0.733161000      2.620352000     -2.170966000
C        0.361303000      1.948524000     -3.349128000
C       -0.247498000      2.689183000     -4.368466000
H       -0.530790000      2.180606000     -5.285874000
C       -0.488143000      4.052515000     -4.224562000
H       -0.965046000      4.609596000     -5.024990000
C       -0.122942000      4.699178000     -3.044486000
H       -0.325901000      5.759217000     -2.921177000
C        0.488497000      4.003705000     -1.998476000
C        0.645099000      0.482714000     -3.546888000
H        1.575432000      0.341169000     -4.113588000
H       -0.155095000      0.001765000     -4.117293000
H        0.757697000     -0.042841000     -2.599070000
C        0.796417000      4.710479000     -0.699940000
H        0.518523000      4.097134000      0.163522000
H        0.245174000      5.652916000     -0.642858000
H        1.860038000      4.958540000     -0.601904000
C       -1.944995000     -1.588628000     -1.282187000
C       -1.084432000     -2.360126000     -2.090077000
H       -0.068677000     -2.024859000     -2.243273000
C       -1.520008000     -3.561001000     -2.636155000
H       -0.854629000     -4.156773000     -3.251490000
C       -2.819907000     -4.008476000     -2.383833000
C       -3.688850000     -3.260617000     -1.586116000
H       -4.692424000     -3.622708000     -1.391334000
C       -3.252092000     -2.058868000     -1.042238000
H       -3.903600000     -1.493108000     -0.388010000
C        2.457646000     -1.286752000     -0.399673000
C        3.383305000     -0.802436000     -1.351490000
H        3.013756000     -0.260582000     -2.213492000
C        4.750137000     -1.014935000     -1.193258000
H        5.454939000     -0.638919000     -1.927714000
C        5.214193000     -1.717352000     -0.081099000
C        4.316589000     -2.255396000      0.844758000
H        4.690594000     -2.831698000      1.684495000
C        2.952544000     -2.046789000      0.682284000
H        2.243217000     -2.464555000      1.389075000
C       -4.033099000      1.149195000      0.454380000
C       -3.024074000      1.491624000     -0.561604000
C       -2.087119000      2.613215000     -0.331826000
C       -2.732059000      3.840667000      0.313708000
C       -3.660614000      3.469046000      1.473951000
C       -4.695592000      2.426010000      1.043064000
O       -1.251294000      1.889282000      0.550308000
H       -4.774587000      0.460517000      0.040280000
H       -3.030806000      0.981618000     -1.515915000
H       -1.567651000      2.898013000     -1.248979000
H       -1.925908000      4.504206000      0.645112000
H       -3.294479000      4.378691000     -0.462492000
H       -3.066048000      3.081165000      2.304660000
H       -4.174094000      4.365591000      1.838082000
H       -5.323625000      2.119941000      1.885992000
H       -5.365650000      2.857520000      0.288924000
H       -3.526888000      0.609533000      1.265342000
Cl      -3.362677000     -5.523223000     -3.067879000
Cl       6.937328000     -1.941008000      0.150891000
82
Fox  E = -2054.9638556
Fe      -1.023818000     -0.112612000     -0.013555000
O        0.010663000     -0.606775000      1.423454000
O       -0.097076000      0.594449000     -1.435214000
N       -3.149096000     -0.341214000     -0.031614000
N       -1.889173000      1.838013000      0.602702000
N       -1.443815000     -2.201839000     -0.639246000
C       -3.922099000      0.701559000      0.302427000
C       -5.314887000      0.587420000      0.303853000
H       -5.940544000      1.428508000      0.576424000
C       -5.883325000     -0.635542000     -0.054465000
H       -6.962103000     -0.751673000     -0.063475000
C       -5.061792000     -1.708892000     -0.401143000
H       -5.489535000     -2.663402000     -0.682405000
C       -3.676841000     -1.524029000     -0.376418000
C       -2.672599000     -2.580721000     -0.686386000
C       -3.140780000     -3.966951000     -1.009623000
H       -2.296905000     -4.612552000     -1.252977000
H       -3.828446000     -3.942873000     -1.862948000
H       -3.684203000     -4.400162000     -0.161909000
C       -0.354355000     -3.120691000     -0.751243000
C        0.418634000     -3.112454000     -1.926290000
C        1.536751000     -3.949597000     -1.971692000
H        2.141918000     -3.967616000     -2.873404000
C        1.878747000     -4.753722000     -0.885312000
H        2.759044000     -5.386871000     -0.934022000
C        1.092268000     -4.745563000      0.264101000
H        1.364436000     -5.365617000      1.112731000
C       -0.041339000     -3.933873000      0.356551000
C        0.025422000     -2.263414000     -3.107764000
H        0.764710000     -2.351522000     -3.907935000
H       -0.061787000     -1.207626000     -2.832174000
H       -0.944255000     -2.574398000     -3.517963000
C       -0.881367000     -3.928605000      1.609826000
H       -1.149080000     -2.912262000      1.914114000
H       -0.333705000     -4.391473000      2.433746000
H       -1.812006000     -4.496097000      1.479797000
C       -3.171002000      1.946961000      0.627986000
C       -3.928679000      3.201226000      0.941054000
H       -3.245671000      4.010633000      1.198936000
H       -4.610782000      3.029448000      1.781788000
H       -4.536310000      3.511430000      0.083048000
C       -1.021750000      2.966926000      0.732519000
C       -0.284336000      3.119324000      1.920536000
C        0.630170000      4.174138000      1.984234000
H        1.202578000      4.317375000      2.896081000
C        0.812164000      5.035588000      0.903217000
H        1.537414000      5.840698000      0.966393000
C        0.064533000      4.864389000     -0.259305000
H        0.213279000      5.530487000     -1.103646000
C       -0.869722000      3.831270000     -0.370360000
C       -0.508510000      2.203077000      3.095959000
H       -1.529332000      2.299204000      3.488289000
H        0.180665000      2.444777000      3.909108000
H       -0.363665000      1.153688000      2.820233000
C       -1.668186000      3.651263000     -1.637773000
H       -1.708668000      2.602047000     -1.945552000
H       -1.217546000      4.222145000     -2.452661000
H       -2.700183000      4.007746000     -1.524123000
C        0.918014000      1.446744000     -1.610137000
C        1.106932000      2.026252000     -2.879629000
H        0.445915000      1.736768000     -3.689582000
C        2.103920000      2.970307000     -3.072143000
H        2.243057000      3.431145000     -4.044189000
C        2.938624000      3.343428000     -2.002517000
C        2.771167000      2.739767000     -0.742780000
H        3.415249000      3.029984000      0.079597000
C        1.774141000      1.799738000     -0.548086000
H        1.623658000      1.357738000      0.428729000
C        1.179950000     -1.226020000      1.615395000
C        2.108508000     -1.386458000      0.567792000
H        1.883980000     -0.982902000     -0.411447000
C        3.278752000     -2.094562000      0.779321000
H        3.982953000     -2.239183000     -0.032192000
C        3.549897000     -2.652814000      2.041950000
C        2.637871000     -2.468215000      3.097476000
H        2.855761000     -2.891957000      4.071940000
C        1.466765000     -1.756161000      2.888107000
H        0.746496000     -1.615590000      3.686996000
C        3.937345000      4.349192000     -2.185093000
N        4.739546000      5.180333000     -2.323425000
C        4.735989000     -3.424544000      2.241503000
N        5.693770000     -4.067133000      2.393526000
99
1box(Fox)  E = -2364.8593323
Fe      -0.026400000      0.192295000     -0.041978000
O        1.269879000     -1.117886000     -0.623809000
O       -1.516528000     -0.495321000     -0.906866000
N        1.459408000      0.919595000      1.304625000
N        1.130258000      1.827057000     -1.161645000
N       -0.420973000     -0.793728000      1.952861000
C        2.494155000      1.578538000      0.763245000
C        3.672890000      1.778431000      1.490608000
H        4.515362000      2.298390000      1.053384000
C        3.747241000      1.285331000      2.791403000
H        4.647608000      1.434321000      3.378067000
C        2.672868000      0.572502000      3.323508000
H        2.728878000      0.155734000      4.321573000
C        1.543116000      0.375585000      2.525150000
C        0.406408000     -0.515952000      2.897150000
C        0.342944000     -1.077009000      4.287289000
H       -0.521207000     -1.731163000      4.402097000
H        0.284108000     -0.270229000      5.026567000
H        1.249153000     -1.654553000      4.503593000
C       -1.556705000     -1.643267000      2.141370000
C       -2.715757000     -1.117996000      2.741402000
C       -3.854478000     -1.929280000      2.784360000
H       -4.761336000     -1.536556000      3.235889000
C       -3.831660000     -3.226797000      2.277086000
H       -4.725541000     -3.841510000      2.315057000
C       -2.655104000     -3.741157000      1.737768000
H       -2.628109000     -4.760068000      1.363645000
C       -1.496613000     -2.963500000      1.657730000
C       -2.714958000      0.251692000      3.371056000
H       -2.260731000      0.226707000      4.370748000
H       -3.735159000      0.624722000      3.496911000
H       -2.155622000      0.969846000      2.768931000
C       -0.206010000     -3.547450000      1.145038000
H        0.488887000     -3.738533000      1.974989000
H        0.297819000     -2.878932000      0.444125000
H       -0.386557000     -4.501696000      0.644654000
C        2.280667000      2.078336000     -0.623965000
C        3.416593000      2.799524000     -1.290167000
H        3.181978000      3.024781000     -2.330139000
H        4.305190000      2.160906000     -1.258757000
H        3.660204000      3.733455000     -0.773354000
C        0.710679000      2.473520000     -2.364439000
C        0.273116000      1.696720000     -3.459673000
C       -0.227903000      2.357451000     -4.585275000
H       -0.545704000      1.762005000     -5.436771000
C       -0.323220000      3.744226000     -4.633578000
H       -0.723602000      4.235416000     -5.514807000
C        0.097122000      4.497691000     -3.542295000
H        0.017744000      5.580858000     -3.568702000
C        0.626567000      3.891934000     -2.398711000
C        0.349925000      0.190330000     -3.495155000
H        0.874744000     -0.137034000     -4.400101000
H       -0.654291000     -0.245971000     -3.529573000
H        0.859612000     -0.236811000     -2.634773000
C        1.038680000      4.795693000     -1.256515000
H        1.046367000      4.292284000     -0.286181000
H        0.352372000      5.644821000     -1.184531000
H        2.039319000      5.213304000     -1.418201000
C       -2.116776000     -1.619118000     -1.252705000
C       -1.390964000     -2.696144000     -1.811117000
H       -0.323991000     -2.580205000     -1.960745000
C       -2.040302000     -3.879148000     -2.119263000
H       -1.489912000     -4.715591000     -2.536904000
C       -3.423283000     -4.011466000     -1.882188000
C       -4.153111000     -2.929198000     -1.351599000
H       -5.217045000     -3.040671000     -1.173202000
C       -3.509258000     -1.743883000     -1.048274000
H       -4.047936000     -0.909545000     -0.613644000
C        2.582063000     -1.199249000     -0.431801000
C        3.485075000     -0.680348000     -1.386676000
H        3.093356000     -0.279503000     -2.314607000
C        4.851338000     -0.673141000     -1.139325000
H        5.538275000     -0.265597000     -1.874477000
C        5.356931000     -1.186062000      0.067629000
C        4.469249000     -1.765123000      0.993908000
H        4.863368000     -2.194779000      1.909289000
C        3.106677000     -1.779215000      0.744506000
H        2.420191000     -2.227137000      1.453333000
C       -3.965808000      1.925923000      0.499183000
C       -2.648912000      2.070430000     -0.230206000
C       -1.711987000      3.158832000      0.074890000
C       -2.023298000      4.191852000      1.124882000
C       -3.114821000      3.739653000      2.105576000
C       -4.321459000      3.153532000      1.360374000
O       -1.438961000      1.806891000      0.568859000
H       -4.749974000      1.760204000     -0.248549000
H       -2.576696000      1.605432000     -1.207417000
H       -1.034259000      3.454975000     -0.714759000
H       -1.101987000      4.466416000      1.654268000
H       -2.354562000      5.092159000      0.588473000
H       -2.703488000      3.001617000      2.800919000
H       -3.431415000      4.596570000      2.709121000
H       -5.112306000      2.886117000      2.069044000
H       -4.739413000      3.932507000      0.709056000
H       -3.920104000      1.013140000      1.101994000
C        6.752928000     -1.105570000      0.362060000
N        7.883087000     -1.009077000      0.621221000
C       -4.082863000     -5.246743000     -2.163818000
N       -4.619090000     -6.256831000     -2.378797000
99
TS2box (Fox)  E = -2364.8177107 Imaginary frequency = 344.80i
Fe      -0.038522000      0.372132000      0.108465000
O        1.156408000     -1.032028000     -0.517528000
O       -1.543841000     -0.434215000     -0.762454000
N        1.680607000      0.914226000      1.338247000
N        1.241440000      1.873567000     -1.067469000
N       -0.334231000     -0.534732000      2.144312000
C        2.728777000      1.476752000      0.721381000
C        3.994720000      1.493616000      1.318309000
H        4.840567000      1.939728000      0.811050000
C        4.152614000      0.906937000      2.570538000
H        5.123886000      0.904711000      3.053541000
C        3.058580000      0.297854000      3.185513000
H        3.167594000     -0.187571000      4.147574000
C        1.833205000      0.295030000      2.516132000
C        0.626788000     -0.430969000      2.992994000
C        0.624377000     -1.021745000      4.372226000
H       -0.321742000     -1.519276000      4.584189000
H        0.800744000     -0.246491000      5.126035000
H        1.432892000     -1.756538000      4.463937000
C       -1.586544000     -1.130637000      2.479203000
C       -2.509139000     -0.375424000      3.230679000
C       -3.773095000     -0.930408000      3.459528000
H       -4.500095000     -0.363228000      4.034358000
C       -4.100762000     -2.194564000      2.968768000
H       -5.086759000     -2.609456000      3.153643000
C       -3.157436000     -2.929824000      2.255009000
H       -3.405811000     -3.919363000      1.883061000
C       -1.881643000     -2.415978000      1.996767000
C       -2.138971000      0.979480000      3.780884000
H       -1.470735000      0.894744000      4.647325000
H       -3.030724000      1.513227000      4.120222000
H       -1.631530000      1.587143000      3.025799000
C       -0.841278000     -3.241055000      1.284930000
H       -0.178195000     -3.731837000      2.011215000
H       -0.214655000     -2.636944000      0.625844000
H       -1.310703000     -4.026175000      0.687211000
C        2.425704000      2.081882000     -0.601732000
C        3.501995000      2.867548000     -1.292700000
H        3.153711000      3.254936000     -2.249851000
H        4.362375000      2.211769000     -1.470208000
H        3.847437000      3.702472000     -0.673805000
C        0.731074000      2.614002000     -2.173961000
C        0.358102000      1.945555000     -3.353814000
C       -0.257558000      2.688031000     -4.367575000
H       -0.541422000      2.182752000     -5.286532000
C       -0.502615000      4.049889000     -4.216731000
H       -0.984349000      4.608570000     -5.013068000
C       -0.134288000      4.693406000     -3.035917000
H       -0.339153000      5.752524000     -2.908447000
C        0.483819000      3.996252000     -1.994874000
C        0.651527000      0.483165000     -3.561446000
H        1.585005000      0.352310000     -4.125487000
H       -0.142960000      0.001871000     -4.139325000
H        0.763291000     -0.048963000     -2.617334000
C        0.797714000      4.701983000     -0.697183000
H        0.535006000      4.084599000      0.168061000
H        0.237910000      5.638766000     -0.631983000
H        1.859563000      4.961297000     -0.610225000
C       -1.934978000     -1.590277000     -1.302857000
C       -1.081830000     -2.364391000     -2.117496000
H       -0.069710000     -2.026617000     -2.285902000
C       -1.524218000     -3.565487000     -2.649823000
H       -0.863359000     -4.162407000     -3.269548000
C       -2.827067000     -4.027392000     -2.386538000
C       -3.682253000     -3.258234000     -1.577596000
H       -4.684836000     -3.616017000     -1.368136000
C       -3.241707000     -2.056416000     -1.045904000
H       -3.884180000     -1.483674000     -0.389096000
C        2.444791000     -1.307825000     -0.411180000
C        3.379131000     -0.824845000     -1.358674000
H        3.014086000     -0.286369000     -2.224476000
C        4.739633000     -1.030689000     -1.180946000
H        5.450772000     -0.648320000     -1.906551000
C        5.211218000     -1.729286000     -0.055823000
C        4.285238000     -2.272199000      0.855208000
H        4.648751000     -2.843771000      1.703239000
C        2.926555000     -2.071807000      0.676851000
H        2.207095000     -2.490414000      1.372334000
C       -4.032445000      1.155788000      0.467894000
C       -3.035113000      1.492320000     -0.558115000
C       -2.086797000      2.607516000     -0.340943000
C       -2.717760000      3.839281000      0.310153000
C       -3.633539000      3.474623000      1.482677000
C       -4.679702000      2.436273000      1.068171000
O       -1.242437000      1.880861000      0.532552000
H       -4.782009000      0.469394000      0.064614000
H       -3.050036000      0.976965000     -1.509596000
H       -1.575994000      2.886610000     -1.264432000
H       -1.904755000      4.500093000      0.629438000
H       -3.286946000      4.377626000     -0.460738000
H       -3.030660000      3.086688000      2.307261000
H       -4.138071000      4.374667000      1.850354000
H       -5.295154000      2.131626000      1.920637000
H       -5.360032000      2.869739000      0.324719000
H       -3.517045000      0.613820000      1.272684000
C        6.614414000     -1.874709000      0.170762000
N        7.756340000     -1.964328000      0.375487000
C       -3.276603000     -5.271133000     -2.928579000
N       -3.643714000     -6.285583000     -3.363956000
84
Gox  E = -2279.4808351
Fe      -1.165697000     -0.134017000     -0.003640000
O       -0.275634000      0.893910000     -1.240038000
O       -0.085203000     -0.937233000      1.247495000
N       -3.287529000     -0.375766000     -0.019118000
N       -1.592509000     -2.017609000     -1.104772000
N       -2.021405000      1.603695000      1.088028000
C       -3.820279000     -1.442772000     -0.631071000
C       -5.204534000     -1.631123000     -0.664066000
H       -5.635846000     -2.491240000     -1.161333000
C       -6.020564000     -0.686564000     -0.040461000
H       -7.098623000     -0.809134000     -0.048922000
C       -5.447149000      0.415990000      0.594013000
H       -6.068204000      1.156457000      1.082987000
C       -4.055601000      0.543325000      0.582686000
C       -3.302637000      1.680797000      1.182015000
C       -4.058510000      2.805700000      1.821018000
C       -1.163359000      2.685702000      1.459917000
C       -0.386089000      2.565373000      2.626093000
C        0.516948000      3.593217000      2.910977000
H        1.122937000      3.524729000      3.809628000
C        0.648350000      4.692535000      2.063589000
H        1.372006000      5.469130000      2.289776000
C       -0.142496000      4.790817000      0.921031000
H       -0.036229000      5.644506000      0.258630000
C       -1.065741000      3.794236000      0.594535000
C       -0.555347000      1.390325000      3.554438000
H        0.158136000      1.446901000      4.380389000
H       -0.404964000      0.440089000      3.032304000
H       -1.563123000      1.367061000      3.989312000
C       -1.908626000      3.907500000     -0.651786000
H       -1.944610000      2.963856000     -1.204716000
H       -1.498231000      4.669707000     -1.317750000
H       -2.941087000      4.200593000     -0.421409000
C       -2.822002000     -2.381127000     -1.216659000
C       -3.295972000     -3.647100000     -1.862977000
C       -0.507602000     -2.878750000     -1.460764000
C        0.240513000     -2.585896000     -2.615387000
C        1.355716000     -3.384261000     -2.883818000
H        1.944508000     -3.180710000     -3.773404000
C        1.718059000     -4.426283000     -2.031307000
H        2.601187000     -5.020102000     -2.244380000
C        0.952435000     -4.700342000     -0.900289000
H        1.238060000     -5.508413000     -0.233739000
C       -0.176123000     -3.937099000     -0.590552000
C       -0.173901000     -1.477644000     -3.548789000
H       -1.154795000     -1.680069000     -3.998341000
H        0.546216000     -1.372037000     -4.364104000
H       -0.247754000     -0.518437000     -3.026554000
C       -0.990211000     -4.236676000      0.643986000
H       -1.246168000     -3.324896000      1.192319000
H       -0.428380000     -4.886091000      1.318893000
H       -1.926474000     -4.755206000      0.400103000
C        1.078875000     -1.596435000      1.225465000
C        1.399029000     -2.443989000      2.304344000
H        0.714540000     -2.504030000      3.143537000
C        2.553694000     -3.211928000      2.265613000
H        2.814289000     -3.888149000      3.070124000
C        3.388622000     -3.120112000      1.151307000
C        3.114939000     -2.253775000      0.092777000
H        3.791369000     -2.213947000     -0.750698000
C        1.963246000     -1.486602000      0.133225000
H        1.714947000     -0.832127000     -0.692403000
C        0.708579000      1.799455000     -1.201726000
C        1.580340000      1.889052000     -0.097529000
H        1.476641000      1.192173000      0.724208000
C        2.527470000      2.897207000     -0.041042000
H        3.184189000      3.008780000      0.811528000
C        2.611581000      3.806812000     -1.095314000
C        1.792631000      3.710703000     -2.221036000
H        1.903787000      4.431173000     -3.021656000
C        0.842932000      2.700991000     -2.276005000
H        0.174080000      2.607035000     -3.124644000
N        4.568727000     -3.984637000      1.071646000
O        5.225862000     -3.950842000      0.031000000
O        4.816828000     -4.699695000      2.041184000
N        3.563393000      4.916372000     -0.998913000
O        3.654264000      5.673665000     -1.963871000
O        4.198368000      5.027877000      0.050027000
H       -2.457692000     -4.206052000     -2.278734000
H       -3.818199000     -4.281182000     -1.137195000
H       -4.004205000     -3.416289000     -2.667205000
H       -3.373523000      3.536850000      2.250241000
H       -4.698291000      3.309320000      1.087128000
H       -4.709338000      2.418857000      2.613730000
101
1box(Gox)  E =-2589.3766135 
Fe      -0.024332000      0.193963000     -0.059951000
O        1.274346000     -1.117987000     -0.634574000
O       -1.500214000     -0.482302000     -0.940613000
N        1.457806000      0.921654000      1.291256000
N        1.132042000      1.822568000     -1.174961000
N       -0.416088000     -0.799677000      1.929652000
C        2.489534000      1.589465000      0.755159000
C        3.662472000      1.799683000      1.488737000
H        4.501957000      2.328186000      1.055725000
C        3.734675000      1.306159000      2.789788000
H        4.631387000      1.460239000      3.380691000
C        2.663338000      0.584802000      3.316450000
H        2.718429000      0.167458000      4.314291000
C        1.538891000      0.379466000      2.512682000
C        0.406719000     -0.520074000      2.877798000
C        0.342590000     -1.086388000      4.265501000
H       -0.517587000     -1.746413000      4.375833000
H        0.276681000     -0.282456000      5.007286000
H        1.252086000     -1.658683000      4.482118000
C       -1.547706000     -1.656622000      2.114730000
C       -2.710257000     -1.138474000      2.714659000
C       -3.843442000     -1.957335000      2.758770000
H       -4.753204000     -1.569873000      3.208889000
C       -3.811588000     -3.255975000      2.254941000
H       -4.701462000     -3.876396000      2.292330000
C       -2.630861000     -3.763601000      1.718417000
H       -2.595306000     -4.784384000      1.350213000
C       -1.478077000     -2.977957000      1.634903000
C       -2.718125000      0.230086000      3.346765000
H       -2.267998000      0.204352000      4.348317000
H       -3.740460000      0.598104000      3.469835000
H       -2.159684000      0.952581000      2.749183000
C       -0.184233000     -3.556196000      1.124157000
H        0.513043000     -3.737610000      1.954233000
H        0.313525000     -2.888982000      0.417914000
H       -0.358914000     -4.514770000      0.630049000
C        2.279012000      2.083884000     -0.634237000
C        3.412444000      2.809349000     -1.299410000
H        3.180037000      3.028685000     -2.341125000
H        4.305431000      2.177115000     -1.262673000
H        3.648315000      3.747001000     -0.785805000
C        0.709603000      2.463552000     -2.380143000
C        0.277802000      1.681786000     -3.474337000
C       -0.229388000      2.337340000     -4.600204000
H       -0.543380000      1.738379000     -5.450604000
C       -0.334346000      3.723266000     -4.650604000
H       -0.739291000      4.210202000     -5.532086000
C        0.083413000      4.481606000     -3.561692000
H       -0.001882000      5.564229000     -3.590666000
C        0.618037000      3.881711000     -2.417522000
C        0.371316000      0.176435000     -3.512242000
H        0.917425000     -0.141825000     -4.407892000
H       -0.627068000     -0.270687000     -3.567725000
H        0.869429000     -0.248068000     -2.644069000
C        1.028887000      4.792304000     -1.280196000
H        1.046270000      4.293075000     -0.307863000
H        0.336356000      5.636276000     -1.207338000
H        2.025171000      5.217195000     -1.449446000
C       -2.124048000     -1.605755000     -1.256903000
C       -1.420993000     -2.699616000     -1.809789000
H       -0.356162000     -2.599675000     -1.983707000
C       -2.089513000     -3.882545000     -2.081817000
H       -1.577512000     -4.744071000     -2.491927000
C       -3.456334000     -3.968028000     -1.806263000
C       -4.178540000     -2.890340000     -1.289130000
H       -5.236840000     -3.006689000     -1.094021000
C       -3.513162000     -1.706263000     -1.023791000
H       -4.033733000     -0.856985000     -0.596799000
C        2.583885000     -1.195351000     -0.434180000
C        3.490559000     -0.674058000     -1.386692000
H        3.102763000     -0.281830000     -2.319699000
C        4.853999000     -0.651376000     -1.126973000
H        5.561005000     -0.244053000     -1.839776000
C        5.323353000     -1.152977000      0.087015000
C        4.460460000     -1.740790000      1.014547000
H        4.870783000     -2.152873000      1.928240000
C        3.101322000     -1.770312000      0.749506000
H        2.411527000     -2.222891000      1.451658000
C       -3.959663000      1.937239000      0.499777000
C       -2.644141000      2.077116000     -0.232831000
C       -1.700772000      3.159389000      0.073655000
C       -2.002364000      4.188785000      1.129901000
C       -3.091141000      3.736324000      2.113473000
C       -4.304435000      3.161294000      1.370468000
O       -1.431639000      1.803765000      0.561009000
H       -4.746760000      1.782290000     -0.247143000
H       -2.577058000      1.615504000     -1.212045000
H       -1.024902000      3.455266000     -0.717454000
H       -1.077244000      4.456843000      1.655975000
H       -2.332312000      5.093025000      0.599361000
H       -2.680055000      2.991937000      2.802287000
H       -3.400187000      4.591152000      2.723779000
H       -5.093274000      2.893468000      2.081133000
H       -4.721401000      3.946567000      0.726198000
H       -3.919611000      1.020126000      1.096143000
N        6.746161000     -1.048229000      0.403103000
O        7.118581000     -1.471855000      1.498352000
O        7.478825000     -0.520767000     -0.434174000
N       -4.152534000     -5.234917000     -2.050913000
O       -5.351333000     -5.285621000     -1.777032000
O       -3.491054000     -6.168170000     -2.503988000
101
TS2box (Gox)  E = -2589.3355621 Imaginary frequency = 342.19i
Fe      -0.034989000      0.372365000      0.100959000
O        1.154953000     -1.039537000     -0.526089000
O       -1.534145000     -0.432527000     -0.780527000
N        1.683852000      0.912117000      1.332813000
N        1.247386000      1.868213000     -1.072521000
N       -0.332368000     -0.534715000      2.134788000
C        2.732024000      1.477968000      0.719260000
C        3.995365000      1.500968000      1.321430000
H        4.841377000      1.949813000      0.816656000
C        4.150091000      0.916972000      2.575568000
H        5.119284000      0.917966000      3.062785000
C        3.055852000      0.305135000      3.187384000
H        3.163281000     -0.178674000      4.150396000
C        1.833246000      0.296707000      2.513001000
C        0.626841000     -0.431601000      2.985867000
C        0.622306000     -1.024744000      4.363830000
H       -0.323342000     -1.524210000      4.573143000
H        0.795986000     -0.250506000      5.119316000
H        1.432043000     -1.758211000      4.455700000
C       -1.584955000     -1.131945000      2.468053000
C       -2.508999000     -0.376571000      3.217782000
C       -3.772133000     -0.933189000      3.447335000
H       -4.500251000     -0.366118000      4.020839000
C       -4.097195000     -2.199333000      2.959865000
H       -5.082489000     -2.615616000      3.145133000
C       -3.152105000     -2.934998000      2.248963000
H       -3.398834000     -3.925971000      1.879828000
C       -1.877203000     -2.419354000      1.989478000
C       -2.140277000      0.978545000      3.768496000
H       -1.475923000      0.893467000      4.637898000
H       -3.032999000      1.513067000      4.103996000
H       -1.629057000      1.585854000      3.015756000
C       -0.835159000     -3.244784000      1.280589000
H       -0.167897000     -3.727668000      2.008267000
H       -0.213039000     -2.642958000      0.615208000
H       -1.302848000     -4.036385000      0.690158000
C        2.431014000      2.079227000     -0.606126000
C        3.507150000      2.864210000     -1.297507000
H        3.160066000      3.248164000     -2.256450000
H        4.368960000      2.209321000     -1.471543000
H        3.850213000      3.701523000     -0.680510000
C        0.736080000      2.607740000     -2.179507000
C        0.364508000      1.938953000     -3.359637000
C       -0.252142000      2.680871000     -4.373205000
H       -0.534878000      2.175551000     -5.292451000
C       -0.498836000      4.042402000     -4.222062000
H       -0.981113000      4.600627000     -5.018374000
C       -0.130846000      4.686404000     -3.041391000
H       -0.336246000      5.745434000     -2.914206000
C        0.488025000      3.989929000     -2.000358000
C        0.661808000      0.477686000     -3.568844000
H        1.596981000      0.350303000     -4.130808000
H       -0.129903000     -0.004499000     -4.149691000
H        0.772304000     -0.055817000     -2.625432000
C        0.802851000      4.697071000     -0.703662000
H        0.543730000      4.079927000      0.162803000
H        0.240873000      5.632493000     -0.637860000
H        1.864176000      4.959387000     -0.619582000
C       -1.927200000     -1.592223000     -1.311259000
C       -1.079525000     -2.367182000     -2.132063000
H       -0.070443000     -2.027641000     -2.313379000
C       -1.524391000     -3.571885000     -2.655993000
H       -0.887507000     -4.184552000     -3.281921000
C       -2.816831000     -4.009589000     -2.363696000
C       -3.677151000     -3.263255000     -1.558753000
H       -4.670467000     -3.640744000     -1.350648000
C       -3.231944000     -2.057838000     -1.038331000
H       -3.868258000     -1.482188000     -0.378304000
C        2.441908000     -1.311069000     -0.411351000
C        3.379869000     -0.827614000     -1.357505000
H        3.016733000     -0.298556000     -2.229661000
C        4.740429000     -1.018710000     -1.167101000
H        5.471363000     -0.642355000     -1.872669000
C        5.179445000     -1.700762000     -0.031871000
C        4.277270000     -2.254820000      0.879638000
H        4.660011000     -2.810358000      1.727018000
C        2.919032000     -2.068515000      0.685308000
H        2.196120000     -2.489553000      1.375418000
C       -4.030964000      1.160952000      0.464023000
C       -3.036230000      1.492918000     -0.564711000
C       -2.084074000      2.606261000     -0.353758000
C       -2.709895000      3.840699000      0.297010000
C       -3.620904000      3.480514000      1.474610000
C       -4.671414000      2.443484000      1.067859000
O       -1.237813000      1.879395000      0.518513000
H       -4.783825000      0.476217000      0.064009000
H       -3.051902000      0.972348000     -1.513342000
H       -1.575449000      2.881396000     -1.279529000
H       -1.894570000      4.501206000      0.610718000
H       -3.281560000      4.377684000     -0.472952000
H       -3.014885000      3.093771000      2.297411000
H       -4.121953000      4.382470000      1.842270000
H       -5.281874000      2.140579000      1.924449000
H       -5.355779000      2.877126000      0.328323000
H       -3.513700000      0.616836000      1.266753000
N        6.612847000     -1.828213000      0.216268000
O        7.381030000     -1.323601000     -0.603762000
O        6.964135000     -2.411753000      1.243044000
N       -3.280543000     -5.288432000     -2.907590000
O       -4.418440000     -5.652320000     -2.610235000
O       -2.502196000     -5.917575000     -3.622963000
98
Hox E = -2288.874626
Fe       0.002014000      1.415621000     -0.006307000
O        0.574868000      0.320176000     -1.449936000
O       -0.574248000      0.343957000      1.453809000
O        0.972124000     -5.165257000     -1.539831000
O       -0.992391000     -5.138168000      1.623078000
N        0.004066000      3.555178000     -0.018312000
N       -2.023394000      2.090103000     -0.767897000
N        2.030541000      2.095186000      0.741911000
C       -1.013884000      4.211109000     -0.594502000
C       -1.072473000      5.606920000     -0.567086000
H       -1.935707000      6.130903000     -0.954165000
C        0.004864000      6.308598000     -0.030200000
H        0.005142000      7.393749000     -0.034766000
C        1.081996000      5.610928000      0.512361000
H        1.945625000      6.137862000      0.894477000
C        1.022730000      4.215438000      0.551736000
C        2.094563000      3.335488000      1.124290000
C        2.911284000      1.075630000      1.200471000
C        2.811041000      0.588898000      2.518071000
C        3.623869000     -0.492265000      2.877223000
H        3.552264000     -0.888702000      3.886293000
C        4.519633000     -1.055715000      1.970049000
H        5.145370000     -1.889960000      2.272252000
C        4.611085000     -0.546182000      0.675784000
H        5.305316000     -0.984770000     -0.035072000
C        3.800329000      0.514160000      0.264107000
C        1.857677000      1.199999000      3.513897000
H        1.838713000      0.612299000      4.436116000
H        0.840859000      1.239438000      3.111844000
H        2.153303000      2.219464000      3.787927000
C        3.859473000      1.047897000     -1.142922000
H        2.870330000      1.005627000     -1.611233000
H        4.559937000      0.467624000     -1.749097000
H        4.182942000      2.097244000     -1.168547000
C       -2.085409000      3.327080000     -1.161218000
C       -2.904375000      1.067834000     -1.220175000
C       -2.799855000      0.568591000     -2.532733000
C       -3.614119000     -0.513644000     -2.885290000
H       -3.539509000     -0.919489000     -3.890397000
C       -4.514988000     -1.066484000     -1.976638000
H       -5.141660000     -1.901863000     -2.273732000
C       -4.610313000     -0.544900000     -0.687474000
H       -5.308527000     -0.975151000      0.024581000
C       -3.798644000      0.517304000     -0.282338000
C       -1.840352000      1.167664000     -3.529977000
H       -2.130078000      2.186433000     -3.812733000
H       -1.820959000      0.572810000     -4.447592000
H       -0.824781000      1.205218000     -3.124587000
C       -3.862411000      1.064368000      1.119383000
H       -2.874967000      1.026697000      1.591634000
H       -4.565038000      0.489994000      1.728654000
H       -4.185896000      2.113942000      1.133921000
C       -0.732765000     -0.974887000      1.488447000
C       -0.153255000     -1.735002000      2.536205000
H        0.398914000     -1.217761000      3.312097000
C       -0.262203000     -3.111379000      2.548396000
H        0.193888000     -3.705025000      3.334148000
C       -0.972007000     -3.783575000      1.531477000
C       -1.591244000     -3.044592000      0.514597000
H       -2.141905000     -3.532812000     -0.279054000
C       -1.457084000     -1.664411000      0.489408000
H       -1.902185000     -1.102120000     -0.317434000
C       -1.717849000     -5.865603000      0.634189000
H       -2.777837000     -5.585003000      0.639377000
H       -1.619203000     -6.916247000      0.909120000
H       -1.294757000     -5.702951000     -0.363200000
C        0.728538000     -0.999547000     -1.465365000
C        1.450519000     -1.677296000     -0.456562000
H        1.897990000     -1.105245000      0.342055000
C        1.579319000     -3.058192000     -0.461920000
H        2.128348000     -3.537037000      0.338539000
C        0.956922000     -3.809412000     -1.467869000
C        0.249311000     -3.149292000     -2.494196000
H       -0.209449000     -3.752487000     -3.271070000
C        0.145727000     -1.772483000     -2.501872000
H       -0.405145000     -1.264338000     -3.284679000
C        1.695268000     -5.881002000     -0.540774000
H        2.756336000     -5.604644000     -0.550570000
H        1.592364000     -6.935160000     -0.800258000
H        1.273349000     -5.702089000      0.454315000
C        2.722425000      4.861091000      2.968370000
H        3.002590000      4.409869000      3.928322000
H        3.264592000      5.808180000      2.866091000
H        1.650910000      5.056572000      2.993532000
C       -2.706504000      4.836318000     -3.020845000
H       -2.983535000      4.375952000     -3.977371000
H       -3.248635000      5.784535000     -2.929515000
H       -1.634847000      5.031234000     -3.044155000
N        3.065690000      3.939606000      1.880928000
N       -3.053954000      3.925534000     -1.925704000
C        4.429525000      3.418907000      1.964752000
H        4.555327000      2.693664000      2.776625000
H        4.713107000      2.949613000      1.024880000
H        5.094001000      4.270503000      2.143531000
C       -4.418140000      3.405606000     -2.008926000
H       -4.542330000      2.673118000     -2.814510000
H       -4.705169000      2.945325000     -1.065667000
H       -5.081033000      4.256316000     -2.197539000
115
1box(Hox) E =-2598.7600889
Fe       0.144010000      0.190546000      0.124068000
O        1.340180000     -1.274068000     -0.402067000
O       -1.438870000     -0.521203000     -0.687863000
O        6.844132000     -1.424497000      0.123909000
O       -3.676100000     -5.325190000     -2.007365000
N        1.728869000      0.838063000      1.383968000
N        1.325020000      1.660836000     -1.095385000
N       -0.348929000     -0.588328000      2.212412000
C        2.779100000      1.422186000      0.783633000
C        4.022701000      1.453985000      1.424574000
H        4.914290000      1.773708000      0.909413000
C        4.095947000      1.043613000      2.752021000
H        5.031110000      1.130909000      3.295338000
C        2.983009000      0.474339000      3.365087000
H        3.024140000      0.156839000      4.397340000
C        1.837700000      0.267557000      2.590903000
C        0.684048000     -0.611889000      2.998885000
C       -1.469971000     -1.463682000      2.326985000
C       -2.708473000     -0.905983000      2.696313000
C       -3.841985000     -1.722141000      2.693840000
H       -4.797839000     -1.295729000      2.986636000
C       -3.754212000     -3.065603000      2.335038000
H       -4.643531000     -3.688642000      2.326942000
C       -2.518988000     -3.605744000      1.990784000
H       -2.442965000     -4.652075000      1.709082000
C       -1.356659000     -2.825681000      1.983149000
C       -2.780957000      0.521775000      3.163768000
H       -2.393528000      0.629643000      4.187338000
H       -3.815013000      0.878070000      3.175257000
H       -2.182502000      1.171201000      2.522605000
C       -0.033710000     -3.451415000      1.626008000
H        0.589951000     -3.603871000      2.516436000
H        0.528088000     -2.829650000      0.925896000
H       -0.187315000     -4.431538000      1.167123000
C        2.506193000      1.934700000     -0.602149000
C        0.798649000      2.315326000     -2.244218000
C        0.246735000      1.536407000     -3.285764000
C       -0.390293000      2.186362000     -4.348078000
H       -0.810194000      1.583024000     -5.148711000
C       -0.483254000      3.573010000     -4.401462000
H       -0.984648000      4.059100000     -5.232632000
C        0.075365000      4.332311000     -3.377443000
H        0.002739000      5.416335000     -3.405705000
C        0.724663000      3.731747000     -2.294270000
C        0.379848000      0.033903000     -3.340863000
H        1.072463000     -0.251128000     -4.144674000
H       -0.582756000     -0.434652000     -3.569221000
H        0.752558000     -0.399328000     -2.415272000
C        1.280207000      4.633957000     -1.215006000
H        1.300916000      4.153732000     -0.232692000
H        0.673681000      5.541160000     -1.131902000
H        2.300249000      4.957940000     -1.445367000
C       -1.974750000     -1.657736000     -1.034059000
C       -1.186645000     -2.773440000     -1.444157000
H       -0.110013000     -2.654190000     -1.466157000
C       -1.790012000     -3.968229000     -1.762919000
H       -1.208645000     -4.832214000     -2.068145000
C       -3.195221000     -4.104735000     -1.692571000
C       -3.990949000     -3.006273000     -1.312221000
H       -5.068768000     -3.096581000     -1.253957000
C       -3.387056000     -1.803501000     -0.994550000
H       -3.980053000     -0.954032000     -0.676378000
C       -5.083320000     -5.543591000     -1.958330000
H       -5.472060000     -5.380975000     -0.946001000
H       -5.231199000     -6.584868000     -2.244505000
H       -5.608984000     -4.889838000     -2.663964000
C        2.671651000     -1.362801000     -0.337189000
C        3.496938000     -0.867133000     -1.362118000
H        3.029556000     -0.471956000     -2.255662000
C        4.890015000     -0.875578000     -1.253511000
H        5.484697000     -0.479885000     -2.069044000
C        5.497400000     -1.395104000     -0.106376000
C        4.690710000     -1.950866000      0.899901000
H        5.178973000     -2.391689000      1.763965000
C        3.309499000     -1.943448000      0.781901000
H        2.693532000     -2.394107000      1.551296000
C        7.698874000     -0.957241000     -0.904828000
H        7.567825000     -1.533592000     -1.829820000
H        8.717124000     -1.089611000     -0.536424000
H        7.526861000      0.107228000     -1.120004000
C        3.639879000      2.467839000     -2.728191000
H        3.231205000      3.344334000     -3.244832000
H        4.705238000      2.377957000     -2.966912000
H        3.127399000      1.579108000     -3.089084000
C        2.003263000     -2.122995000      4.473806000
H        2.421991000     -1.862510000      5.452906000
H        1.717744000     -3.182180000      4.496747000
H        2.767406000     -2.000645000      3.709224000
N        0.817332000     -1.311821000      4.177431000
N        3.515835000      2.568593000     -1.277875000
C       -0.343749000     -1.699328000      4.975819000
H       -1.121755000     -0.942686000      4.901654000
H       -0.758900000     -2.669186000      4.678624000
H       -0.017443000     -1.758351000      6.019462000
C        4.436315000      3.532082000     -0.679084000
H        4.436862000      4.445351000     -1.284725000
H        4.123318000      3.801883000      0.328682000
H        5.463981000      3.147987000     -0.656299000
C       -3.822572000      1.891191000      0.004676000
C       -2.409657000      2.149342000     -0.476766000
C       -1.632117000      3.289301000      0.025992000
C       -2.210907000      4.271111000      1.011846000
C       -3.481989000      3.767525000      1.711295000
C       -4.443033000      3.108975000      0.713574000
O       -1.348787000      1.943456000      0.512100000
H       -4.436884000      1.613044000     -0.859454000
H       -2.136174000      1.742888000     -1.445080000
H       -0.853134000      3.669419000     -0.617744000
H       -1.442977000      4.555473000      1.742612000
H       -2.443600000      5.178576000      0.436495000
H       -3.214911000      3.057334000      2.497996000
H       -3.976174000      4.611229000      2.205066000
H       -5.367244000      2.807738000      1.219024000
H       -4.729710000      3.852537000     -0.042780000
H       -3.800881000      1.019098000      0.665884000
115
TS2box (Hox)  E = -2598.7159927 Imaginary frequency = 374.10i
Fe       0.085535000      0.395430000      0.160047000
O        1.227530000     -1.098528000     -0.330683000
O       -1.434565000     -0.522339000     -0.613479000
O        6.587607000     -2.376720000     -0.068304000
O       -2.911607000     -5.471662000     -2.517713000
N        1.854227000      0.871396000      1.367599000
N        1.418451000      1.796911000     -1.067801000
N       -0.283204000     -0.297916000      2.305760000
C        2.909243000      1.404592000      0.736547000
C        4.205162000      1.263040000      1.244992000
H        5.060826000      1.584852000      0.668884000
C        4.368125000      0.678490000      2.493939000
H        5.353802000      0.602421000      2.940450000
C        3.256684000      0.156034000      3.153936000
H        3.361125000     -0.285966000      4.134328000
C        2.022018000      0.176426000      2.503328000
C        0.793223000     -0.530819000      2.993388000
C       -1.544470000     -0.884695000      2.595198000
C       -2.523131000     -0.054398000      3.176428000
C       -3.787805000     -0.592791000      3.429421000
H       -4.546411000      0.033687000      3.891288000
C       -4.077715000     -1.917172000      3.097789000
H       -5.065981000     -2.323046000      3.291804000
C       -3.094573000     -2.717597000      2.521506000
H       -3.319080000     -3.746268000      2.254086000
C       -1.809619000     -2.223826000      2.262611000
C       -2.171289000      1.360704000      3.556138000
H       -1.482419000      1.391518000      4.411566000
H       -3.065312000      1.923530000      3.839171000
H       -1.671087000      1.865948000      2.724325000
C       -0.748589000     -3.118159000      1.674160000
H       -0.126436000     -3.561497000      2.464217000
H       -0.088189000     -2.576129000      0.994607000
H       -1.204991000     -3.940979000      1.117719000
C        2.588520000      2.069282000     -0.560468000
C        0.846638000      2.579628000     -2.103424000
C        0.414821000      1.940590000     -3.281862000
C       -0.253220000      2.699027000     -4.248545000
H       -0.585101000      2.211537000     -5.161206000
C       -0.491434000      4.058249000     -4.057786000
H       -1.011685000      4.633682000     -4.817329000
C       -0.073053000      4.672675000     -2.878347000
H       -0.284971000      5.725280000     -2.711640000
C        0.590115000      3.952444000     -1.880399000
C        0.696632000      0.479883000     -3.517375000
H        1.703867000      0.333032000     -3.932711000
H       -0.011884000      0.053823000     -4.233416000
H        0.650470000     -0.096134000     -2.592145000
C        0.919259000      4.617307000     -0.566617000
H        0.651606000      3.966454000      0.272416000
H        0.362553000      5.553124000     -0.465161000
H        1.981189000      4.865884000     -0.474137000
C       -1.792139000     -1.715175000     -1.083749000
C       -0.918808000     -2.521178000     -1.854285000
H        0.083831000     -2.166378000     -2.045886000
C       -1.327938000     -3.759804000     -2.310622000
H       -0.664615000     -4.387195000     -2.897171000
C       -2.618184000     -4.243782000     -2.022310000
C       -3.496746000     -3.455577000     -1.263840000
H       -4.493379000     -3.805666000     -1.022705000
C       -3.083790000     -2.207614000     -0.807905000
H       -3.746240000     -1.615721000     -0.188273000
C       -4.200735000     -6.012116000     -2.262684000
H       -4.374412000     -6.137501000     -1.186277000
H       -4.217171000     -6.987866000     -2.749115000
H       -4.989658000     -5.378476000     -2.686872000
C        2.512731000     -1.426254000     -0.342341000
C        3.416687000     -0.904758000     -1.289145000
H        3.034535000     -0.260882000     -2.070844000
C        4.779373000     -1.204569000     -1.237140000
H        5.440763000     -0.782553000     -1.985262000
C        5.275298000     -2.039939000     -0.230315000
C        4.379608000     -2.609420000      0.690536000
H        4.775291000     -3.292003000      1.436580000
C        3.027297000     -2.316411000      0.629432000
H        2.329167000     -2.781263000      1.317133000
C        7.518141000     -1.895421000     -1.023115000
H        7.273385000     -2.245389000     -2.034301000
H        8.489073000     -2.294440000     -0.726529000
H        7.562180000     -0.797282000     -1.024501000
C        3.649279000      2.970126000     -2.602136000
H        3.118998000      3.855727000     -2.971085000
H        4.708463000      3.053782000     -2.867701000
H        3.238263000      2.085743000     -3.087532000
C        1.946016000     -2.320045000      4.261992000
H        2.500491000     -2.210255000      5.201256000
H        1.466817000     -3.307732000      4.261935000
H        2.638749000     -2.286257000      3.424230000
N        0.913248000     -1.285014000      4.140031000
N        3.565880000      2.827286000     -1.152302000
C       -0.195460000     -1.484604000      5.071382000
H       -0.820822000     -0.596014000      5.115581000
H       -0.819092000     -2.348268000      4.813349000
H        0.239811000     -1.647947000      6.062936000
C        4.397900000      3.777777000     -0.414686000
H        4.229106000      4.788134000     -0.807378000
H        4.141710000      3.781309000      0.643945000
H        5.463091000      3.544320000     -0.530417000
C       -3.965787000      1.136094000      0.284605000
C       -2.929908000      1.361042000     -0.738149000
C       -2.031162000      2.529310000     -0.651243000
C       -2.711246000      3.813067000     -0.177087000
C       -3.645474000      3.573102000      1.012456000
C       -4.654174000      2.460660000      0.708098000
O       -1.191176000      1.942389000      0.324491000
H       -4.690962000      0.396501000     -0.067695000
H       -2.896056000      0.722448000     -1.609971000
H       -1.515214000      2.704660000     -1.594417000
H       -1.926190000      4.534665000      0.072449000
H       -3.275695000      4.231029000     -1.022856000
H       -3.052158000      3.307421000      1.890531000
H       -4.182402000      4.496836000      1.255420000
H       -5.285149000      2.252165000      1.578567000
H       -5.324995000      2.783959000     -0.098255000
H       -3.478634000      0.688913000      1.159966000
90
Iox  E =-2249.9694982
Fe       0.000514000      1.192285000     -0.001913000
O        0.815419000      0.224663000     -1.374508000
O       -0.815435000      0.227248000      1.372329000
O        4.050575000     -4.199315000     -1.718448000
O       -4.050553000     -4.195849000      1.723097000
N        0.000815000      3.325454000     -0.004053000
N       -1.983816000      1.837137000     -0.917867000
N        1.984685000      1.838206000      0.913321000
C       -1.065406000      3.985877000     -0.468417000
C       -1.105871000      5.380760000     -0.491021000
H       -1.978229000      5.892257000     -0.876680000
C        0.001096000      6.079188000     -0.006205000
H        0.001212000      7.164297000     -0.007072000
C        1.107905000      5.381295000      0.479745000
H        1.980369000      5.893215000      0.864600000
C        1.067150000      3.986387000      0.459356000
C        2.177959000      3.107416000      0.929464000
C        2.995672000      0.851646000      1.099899000
C        2.945928000      0.036256000      2.244135000
C        3.900608000     -0.976808000      2.365068000
H        3.889200000     -1.605547000      3.250988000
C        4.854956000     -1.187541000      1.370770000
H        5.586054000     -1.983102000      1.479016000
C        4.871011000     -0.378777000      0.236463000
H        5.602707000     -0.553315000     -0.546606000
C        3.944132000      0.654718000      0.076407000
C        1.914152000      0.278622000      3.314516000
H        1.982816000     -0.480765000      4.098045000
H        0.900571000      0.263673000      2.899295000
H        2.048060000      1.259566000      3.790950000
C        3.955410000      1.527125000     -1.153500000
H        2.961118000      1.574665000     -1.609107000
H        4.650933000      1.130911000     -1.896950000
H        4.264648000      2.556126000     -0.926209000
C       -2.176512000      3.106376000     -0.936892000
C       -2.995024000      0.850498000     -1.102686000
C       -2.945600000      0.033100000     -2.245505000
C       -3.900551000     -0.979937000     -2.364562000
H       -3.889373000     -1.610234000     -3.249377000
C       -4.854861000     -1.188690000     -1.369812000
H       -5.586180000     -1.984243000     -1.476607000
C       -4.870642000     -0.377896000     -0.236942000
H       -5.602378000     -0.550811000      0.546451000
C       -3.943482000      0.655635000     -0.078792000
C       -1.913890000      0.273370000     -3.316422000
H       -2.047725000      1.253476000     -3.794609000
H       -1.982749000     -0.487413000     -4.098578000
H       -0.900275000      0.259011000     -2.901264000
C       -3.954510000      1.530363000      1.149465000
H       -2.960224000      1.578423000      1.605032000
H       -4.650248000      1.135846000      1.893620000
H       -4.263334000      2.559056000      0.920201000
C       -1.545412000     -0.882953000      1.430093000
C       -2.264157000     -1.178922000      2.611779000
H       -2.173353000     -0.503243000      3.456212000
C       -3.083146000     -2.289679000      2.675358000
H       -3.652813000     -2.521107000      3.569271000
C       -3.202647000     -3.150189000      1.566192000
C       -2.469256000     -2.885970000      0.399208000
H       -2.547340000     -3.531214000     -0.466649000
C       -1.652721000     -1.765372000      0.335140000
H       -1.110499000     -1.544606000     -0.576051000
C       -4.238905000     -5.081323000      0.627078000
H       -4.635649000     -4.549563000     -0.247075000
H       -4.963482000     -5.823248000      0.963726000
H       -3.302054000     -5.582228000      0.353611000
C        1.545490000     -0.885823000     -1.430492000
C        1.653131000     -1.766221000     -0.334078000
H        1.111281000     -1.543867000      0.576955000
C        2.469631000     -2.887022000     -0.396437000
H        2.547977000     -3.530681000      0.470576000
C        3.202633000     -3.153325000     -1.563134000
C        3.082761000     -2.294797000     -2.673728000
H        3.652079000     -2.527784000     -3.567460000
C        2.263768000     -1.183873000     -2.611836000
H        2.172689000     -0.509736000     -3.457472000
C        4.238889000     -5.082969000     -0.621020000
H        4.636057000     -4.549897000      0.252165000
H        4.963123000     -5.825738000     -0.956562000
H        3.301958000     -5.583106000     -0.346406000
O        3.243127000      3.823269000      1.290753000
O       -3.241200000      3.821961000     -1.300095000
C        4.315801000      3.267690000      2.085468000
H        4.960069000      2.634729000      1.475845000
H        4.863241000      4.136259000      2.450147000
H        3.908833000      2.695401000      2.920541000
C       -4.314295000      3.265023000     -2.093261000
H       -4.958480000      2.633386000     -1.482174000
H       -4.861697000      4.132979000     -2.459451000
H       -3.907746000      2.691010000     -2.927365000
107
1box(Iox) E = -2559.864201
Fe       0.085036000      0.037361000      0.060772000
O        1.343918000     -1.263638000     -0.599590000
O       -1.486633000     -0.737475000     -0.731257000
O        6.784146000     -1.315313000      0.375557000
O       -3.418103000     -5.297115000     -3.024813000
N        1.595867000      0.862477000      1.343349000
N        1.226613000      1.722518000     -1.176341000
N       -0.274589000     -0.858846000      2.137760000
C        2.632675000      1.467446000      0.750238000
C        3.852955000      1.643971000      1.407559000
H        4.679224000      2.116380000      0.894376000
C        3.969321000      1.184488000      2.717252000
H        4.901218000      1.312588000      3.257705000
C        2.898059000      0.520143000      3.315557000
H        2.969049000      0.109312000      4.314237000
C        1.732064000      0.347401000      2.569713000
C        0.599037000     -0.514696000      3.012799000
C       -1.480859000     -1.568955000      2.392742000
C       -2.521685000     -0.926128000      3.090609000
C       -3.749138000     -1.588845000      3.193877000
H       -4.564220000     -1.104885000      3.725158000
C       -3.932327000     -2.852915000      2.634563000
H       -4.893335000     -3.350815000      2.721364000
C       -2.876129000     -3.480658000      1.977506000
H       -3.009589000     -4.472333000      1.554795000
C       -1.633420000     -2.854544000      1.844486000
C       -2.306974000      0.425061000      3.723499000
H       -1.682479000      0.359402000      4.624226000
H       -3.259533000      0.871733000      4.021316000
H       -1.806871000      1.104567000      3.029190000
C       -0.466918000     -3.563951000      1.207828000
H        0.209454000     -3.966150000      1.976922000
H        0.130495000     -2.900352000      0.577658000
H       -0.807414000     -4.406610000      0.601082000
C        2.382220000      1.927144000     -0.642242000
C        0.779930000      2.415698000     -2.337024000
C        0.277618000      1.688797000     -3.434062000
C       -0.234470000      2.399626000     -4.524428000
H       -0.603576000      1.842637000     -5.381594000
C       -0.277717000      3.790565000     -4.529190000
H       -0.684168000      4.322846000     -5.383557000
C        0.199035000      4.496022000     -3.426884000
H        0.156526000      5.581600000     -3.417206000
C        0.736169000      3.833748000     -2.318684000
C        0.286472000      0.181258000     -3.475688000
H        0.659256000     -0.174048000     -4.443080000
H       -0.728962000     -0.213755000     -3.358663000
H        0.893513000     -0.260026000     -2.685799000
C        1.220503000      4.642928000     -1.138472000
H        0.941868000      4.181949000     -0.184933000
H        0.790872000      5.647723000     -1.165918000
H        2.311456000      4.751778000     -1.127836000
C       -1.945806000     -1.823849000     -1.280863000
C       -1.098457000     -2.745676000     -1.965415000
H       -0.036512000     -2.532010000     -1.998640000
C       -1.627558000     -3.882134000     -2.531412000
H       -1.002712000     -4.597274000     -3.056283000
C       -3.013073000     -4.154941000     -2.437739000
C       -3.864193000     -3.258924000     -1.758655000
H       -4.924500000     -3.461721000     -1.669584000
C       -3.335453000     -2.112443000     -1.194395000
H       -3.966007000     -1.419430000     -0.647281000
C       -4.800601000     -5.645123000     -2.982475000
H       -5.141028000     -5.778442000     -1.949009000
H       -4.883247000     -6.589509000     -3.519990000
H       -5.413033000     -4.883467000     -3.478419000
C        2.668119000     -1.323652000     -0.415629000
C        3.561326000     -0.829243000     -1.381523000
H        3.158204000     -0.461566000     -2.319234000
C        4.941590000     -0.813527000     -1.161937000
H        5.595205000     -0.421944000     -1.932870000
C        5.460861000     -1.304798000      0.039703000
C        4.583735000     -1.847608000      0.993304000
H        5.006949000     -2.254840000      1.906368000
C        3.216400000     -1.862712000      0.768539000
H        2.542331000     -2.288251000      1.505135000
C        7.713399000     -0.841951000     -0.584450000
H        7.669212000     -1.429894000     -1.510412000
H        8.699429000     -0.953589000     -0.131416000
H        7.541498000      0.216942000     -0.823315000
C       -3.894089000      1.756084000      0.781712000
C       -2.646508000      1.822256000     -0.071829000
C       -1.702210000      2.943474000      0.022845000
C       -1.941536000      4.088904000      0.971980000
C       -2.943281000      3.749062000      2.084850000
C       -4.198533000      3.076531000      1.514297000
O       -1.372607000      1.660456000      0.641776000
H       -4.736981000      1.491744000      0.132293000
H       -2.652918000      1.245900000     -0.990060000
H       -1.094480000      3.156023000     -0.848780000
H       -0.984573000      4.423457000      1.391855000
H       -2.324813000      4.922753000      0.367080000
H       -2.467423000      3.095542000      2.822262000
H       -3.219522000      4.668480000      2.611961000
H       -4.927992000      2.894065000      2.310861000
H       -4.675265000      3.771388000      0.809745000
H       -3.778661000      0.924517000      1.484677000
O        3.453192000      2.552968000     -1.147504000
O        0.705685000     -0.851018000      4.302423000
C        3.687998000      2.613608000     -2.567912000
H        3.200344000      3.486387000     -3.003752000
H        4.770713000      2.689365000     -2.669754000
H        3.324883000      1.705769000     -3.050686000
C        0.074109000     -2.036078000      4.833161000
H        0.586667000     -2.222638000      5.776584000
H       -0.989619000     -1.870855000      5.002981000
H        0.217767000     -2.876506000      4.151216000
107
TS2box (Iox)  E = -2559.8187998 Imaginary frequency = 352.41i
Fe       0.092155000      0.240692000      0.174243000
O        1.299006000     -1.130648000     -0.435650000
O       -1.454558000     -0.547435000     -0.666141000
O        6.729894000     -1.933176000      0.099389000
O       -3.038908000     -5.174179000     -3.192086000
N        1.797722000      0.869561000      1.389820000
N        1.369806000      1.767085000     -1.086108000
N       -0.187665000     -0.655106000      2.250625000
C        2.844134000      1.415066000      0.759365000
C        4.116075000      1.454622000      1.337147000
H        4.941582000      1.892786000      0.792590000
C        4.283900000      0.902459000      2.603966000
H        5.258060000      0.916375000      3.080890000
C        3.198985000      0.297045000      3.240043000
H        3.298898000     -0.178095000      4.207384000
C        1.973336000      0.278198000      2.575940000
C        0.782735000     -0.463096000      3.069520000
C       -1.473011000     -1.154796000      2.592045000
C       -2.325084000     -0.347105000      3.372987000
C       -3.632165000     -0.796275000      3.593057000
H       -4.302961000     -0.188182000      4.193993000
C       -4.077877000     -2.001233000      3.048418000
H       -5.097923000     -2.330376000      3.221939000
C       -3.209454000     -2.786105000      2.291897000
H       -3.549951000     -3.730144000      1.876390000
C       -1.891165000     -2.383763000      2.054500000
C       -1.836038000      0.959913000      3.943932000
H       -1.091876000      0.808885000      4.736370000
H       -2.663883000      1.524772000      4.380623000
H       -1.366970000      1.567345000      3.162978000
C       -0.923160000     -3.275178000      1.321443000
H       -0.347298000     -3.883880000      2.034581000
H       -0.202693000     -2.705607000      0.730663000
H       -1.450667000     -3.963185000      0.656328000
C        2.536067000      1.968955000     -0.583015000
C        0.821305000      2.527177000     -2.153298000
C        0.359389000      1.872304000     -3.309072000
C       -0.302785000      2.629892000     -4.281057000
H       -0.657208000      2.133184000     -5.180283000
C       -0.504116000      3.997850000     -4.115204000
H       -1.020781000      4.570044000     -4.879593000
C       -0.045720000      4.629753000     -2.959369000
H       -0.214822000      5.693669000     -2.818702000
C        0.615471000      3.913577000     -1.958007000
C        0.614557000      0.404259000     -3.526816000
H        1.519694000      0.251959000     -4.132108000
H       -0.213567000     -0.066980000     -4.064322000
H        0.764204000     -0.124855000     -2.585944000
C        1.031545000      4.593934000     -0.677102000
H        0.695018000      4.021173000      0.194894000
H        0.600222000      5.596615000     -0.618504000
H        2.120233000      4.699104000     -0.594918000
C       -1.842818000     -1.659469000     -1.288913000
C       -0.945668000     -2.451921000     -2.046286000
H        0.093474000     -2.157461000     -2.093352000
C       -1.381339000     -3.609536000     -2.661426000
H       -0.700289000     -4.227173000     -3.237847000
C       -2.722073000     -4.025503000     -2.547955000
C       -3.620967000     -3.255398000     -1.794061000
H       -4.655010000     -3.558301000     -1.680533000
C       -3.180673000     -2.088321000     -1.177804000
H       -3.864390000     -1.516238000     -0.563029000
C       -4.376704000     -5.649183000     -3.112010000
H       -4.659440000     -5.867962000     -2.074579000
H       -4.402003000     -6.568758000     -3.697195000
H       -5.082143000     -4.924731000     -3.537536000
C        2.608038000     -1.360400000     -0.369238000
C        3.492775000     -0.889223000     -1.358379000
H        3.081951000     -0.385616000     -2.225830000
C        4.873100000     -1.065934000     -1.243709000
H        5.521128000     -0.688342000     -2.026161000
C        5.402068000     -1.725731000     -0.128931000
C        4.527653000     -2.238319000      0.844759000
H        4.954975000     -2.774327000      1.686487000
C        3.159036000     -2.066008000      0.724458000
H        2.483174000     -2.469905000      1.471807000
C        7.650086000     -1.496347000     -0.887556000
H        7.466570000     -1.987132000     -1.851986000
H        8.639203000     -1.774631000     -0.521634000
H        7.606308000     -0.407027000     -1.023865000
C       -3.883092000      1.022472000      0.516674000
C       -2.874552000      1.387581000     -0.494090000
C       -1.935065000      2.500114000     -0.231176000
C       -2.582156000      3.714087000      0.438732000
C       -3.514505000      3.315720000      1.586984000
C       -4.549859000      2.286737000      1.125010000
O       -1.103269000      1.762331000      0.638671000
H       -4.624386000      0.339706000      0.093259000
H       -2.894495000      0.914437000     -1.467292000
H       -1.414374000      2.808409000     -1.139868000
H       -1.774633000      4.367426000      0.788231000
H       -3.141856000      4.272054000     -0.325445000
H       -2.923068000      2.901410000      2.407070000
H       -4.025881000      4.203562000      1.975154000
H       -5.184044000      1.962908000      1.956910000
H       -5.213230000      2.737427000      0.375792000
H       -3.376044000      0.477290000      1.321644000
O        3.568531000      2.660188000     -1.082939000
O        0.927242000     -0.857321000      4.337700000
C        3.696987000      2.881737000     -2.500777000
H        3.097167000      3.735669000     -2.817474000
H        4.757057000      3.080214000     -2.658669000
H        3.392762000      1.988063000     -3.049967000
C        0.154092000     -1.943401000      4.891427000
H        0.700779000     -2.243778000      5.784967000
H       -0.851318000     -1.612944000      5.152478000
H        0.104383000     -2.770979000      4.181059000
82
Jox E = -2020.8778736
Fe      -0.947299000     -0.105415000     -0.010330000
O        0.065199000     -0.672055000      1.472732000
O       -0.053598000      0.671904000     -1.477503000
O        4.667439000     -3.612304000      1.962513000
O        3.833201000      4.515532000     -1.883442000
N       -3.058122000     -0.331900000     -0.029316000
N       -1.832378000      1.950876000      0.528139000
N       -1.366064000     -2.300814000     -0.564344000
C       -3.838952000      0.740447000      0.166370000
C       -5.232856000      0.632347000      0.153102000
H       -5.852788000      1.508637000      0.310758000
C       -5.800491000     -0.626512000     -0.054082000
H       -6.879264000     -0.742406000     -0.063917000
C       -4.974811000     -1.735678000     -0.248676000
H       -5.391604000     -2.723283000     -0.415951000
C       -3.589731000     -1.545266000     -0.236932000
C       -2.602165000     -2.617402000     -0.454202000
C       -0.348916000     -3.288056000     -0.664807000
C        0.435148000     -3.302270000     -1.835054000
C        1.488907000     -4.214868000     -1.901898000
H        2.090363000     -4.257792000     -2.805480000
C        1.778989000     -5.054446000     -0.826952000
H        2.610023000     -5.750690000     -0.890320000
C        1.005449000     -5.001472000      0.330182000
H        1.247258000     -5.639891000      1.174566000
C       -0.080836000     -4.128236000      0.435130000
C        0.119927000     -2.378165000     -2.982107000
H        0.861134000     -2.485535000     -3.778621000
H        0.105240000     -1.329857000     -2.661321000
H       -0.865875000     -2.593771000     -3.413199000
C       -0.887176000     -4.063426000      1.710477000
H       -1.091670000     -3.028861000      2.003036000
H       -0.336704000     -4.538655000      2.525888000
H       -1.848682000     -4.584106000      1.620630000
C       -3.105599000      1.997637000      0.397896000
C       -1.049931000      3.131615000      0.641871000
C       -0.306663000      3.312824000      1.824718000
C        0.528153000      4.428359000      1.904664000
H        1.091570000      4.598626000      2.817694000
C        0.651465000      5.309668000      0.831044000
H        1.314516000      6.166565000      0.905039000
C       -0.073982000      5.093134000     -0.338146000
H        0.040377000      5.768107000     -1.180981000
C       -0.948071000      4.008971000     -0.456995000
C       -0.437506000      2.343524000      2.970315000
H       -1.453998000      2.344202000      3.383675000
H        0.249715000      2.607153000      3.778752000
H       -0.222604000      1.315995000      2.653904000
C       -1.702042000      3.774054000     -1.744320000
H       -1.678345000      2.719420000     -2.035832000
H       -1.252101000      4.354761000     -2.553088000
H       -2.753293000      4.079289000     -1.671073000
C        0.939439000      1.545001000     -1.547809000
C        1.206554000      2.200501000     -2.775655000
H        0.611188000      1.934290000     -3.642922000
C        2.179143000      3.175892000     -2.851855000
H        2.382506000      3.701238000     -3.779059000
C        2.930534000      3.523996000     -1.709336000
C        2.708414000      2.850964000     -0.496488000
H        3.277232000      3.099340000      0.390413000
C        1.727630000      1.874103000     -0.420594000
H        1.537293000      1.369228000      0.519417000
C        4.594245000      4.945111000     -0.760068000
H        3.939838000      5.312585000      0.039920000
H        5.225133000      5.757410000     -1.121255000
H        5.224532000      4.134900000     -0.374220000
C        1.218715000     -1.318292000      1.563737000
C        2.077690000     -1.475302000      0.452009000
H        1.801448000     -1.023692000     -0.493805000
C        3.241354000     -2.223243000      0.549076000
H        3.865054000     -2.346894000     -0.327036000
C        3.578822000     -2.833306000      1.768279000
C        2.750600000     -2.650774000      2.895629000
H        3.043200000     -3.120879000      3.828618000
C        1.595657000     -1.901958000      2.798385000
H        0.942415000     -1.766762000      3.654263000
C        5.520411000     -3.873277000      0.853809000
H        4.971502000     -4.370740000      0.044700000
H        6.301830000     -4.534567000      1.228611000
H        5.972933000     -2.949126000      0.474460000
H       -3.667185000      2.932708000      0.452643000
H       -2.951143000     -3.650353000     -0.516718000
99
1box(Jox)  E = -2330.7757914
Fe      -0.142020000      0.067663000     -0.017872000
O        1.172365000     -1.150869000     -0.713129000
O       -1.756896000     -0.734113000     -0.734694000
O        6.595729000     -1.121976000      0.346501000
O       -3.538939000     -5.431152000     -2.852919000
N        1.325534000      0.890938000      1.311305000
N        1.017187000      1.812800000     -1.219520000
N       -0.529351000     -0.856358000      2.058746000
C        2.366247000      1.514793000      0.741864000
C        3.577671000      1.682140000      1.425354000
H        4.413980000      2.172075000      0.939683000
C        3.684361000      1.191179000      2.723601000
H        4.610408000      1.306863000      3.276595000
C        2.599246000      0.524494000      3.299647000
H        2.663020000      0.105755000      4.298461000
C        1.441796000      0.362387000      2.536900000
C        0.306361000     -0.480335000      2.950859000
C       -1.667660000     -1.651963000      2.367351000
C       -2.740926000     -1.087653000      3.082439000
C       -3.899675000     -1.857083000      3.229816000
H       -4.745016000     -1.434731000      3.766115000
C       -3.977975000     -3.147962000      2.709949000
H       -4.886411000     -3.729080000      2.836743000
C       -2.887175000     -3.694497000      2.037236000
H       -2.939579000     -4.705205000      1.642797000
C       -1.714758000     -2.958527000      1.847673000
C       -2.657441000      0.300554000      3.670158000
H       -2.107224000      0.306636000      4.619838000
H       -3.657466000      0.691061000      3.879675000
H       -2.153838000      0.992763000      2.991181000
C       -0.510933000     -3.567268000      1.176001000
H        0.225569000     -3.891128000      1.924475000
H       -0.001603000     -2.863198000      0.512782000
H       -0.795195000     -4.446233000      0.592093000
C        2.135784000      2.019424000     -0.616134000
C        0.767980000      2.496694000     -2.441811000
C        0.266028000      1.761585000     -3.539799000
C        0.007627000      2.440637000     -4.731704000
H       -0.351076000      1.875517000     -5.587177000
C        0.190038000      3.818058000     -4.835129000
H       -0.027347000      4.329239000     -5.767850000
C        0.632815000      4.537705000     -3.730526000
H        0.746154000      5.616155000     -3.796737000
C        0.937059000      3.902552000     -2.521285000
C       -0.003552000      0.282806000     -3.449690000
H       -0.153956000     -0.140232000     -4.446765000
H       -0.912353000      0.091933000     -2.867844000
H        0.796581000     -0.266078000     -2.950613000
C        1.362348000      4.764316000     -1.350326000
H        1.033174000      4.357837000     -0.388685000
H        0.935197000      5.765971000     -1.453614000
H        2.450476000      4.889149000     -1.294235000
C       -2.181748000     -1.851932000     -1.242223000
C       -1.321069000     -2.730983000     -1.968482000
H       -0.277528000     -2.455021000     -2.068893000
C       -1.811953000     -3.904716000     -2.487945000
H       -1.178031000     -4.589020000     -3.042100000
C       -3.171274000     -4.259336000     -2.305723000
C       -4.034544000     -3.406646000     -1.585207000
H       -5.072403000     -3.673739000     -1.428229000
C       -3.544948000     -2.223302000     -1.067109000
H       -4.180898000     -1.561440000     -0.488748000
C       -4.892183000     -5.866074000     -2.722375000
H       -5.159172000     -6.005261000     -1.668547000
H       -4.945258000     -6.821474000     -3.243624000
H       -5.580090000     -5.151896000     -3.188584000
C        2.493790000     -1.176710000     -0.511568000
C        3.388355000     -0.586373000     -1.425230000
H        2.994674000     -0.153711000     -2.338835000
C        4.765706000     -0.557190000     -1.182207000
H        5.420224000     -0.099541000     -1.914984000
C        5.278657000     -1.115167000     -0.008052000
C        4.399418000     -1.734631000      0.897991000
H        4.819138000     -2.188445000      1.790464000
C        3.037563000     -1.769648000      0.649620000
H        2.363115000     -2.254663000      1.347902000
C        7.532673000     -0.587958000     -0.575007000
H        7.502956000     -1.123711000     -1.532349000
H        8.513948000     -0.717544000     -0.116706000
H        7.354811000      0.481105000     -0.756203000
C       -4.030153000      1.934007000      0.679278000
C       -2.775634000      1.948236000     -0.166185000
C       -1.764946000      3.009882000     -0.040016000
C       -1.942520000      4.141926000      0.938094000
C       -2.946946000      3.810724000      2.051240000
C       -4.246514000      3.238433000      1.469823000
O       -1.526323000      1.699932000      0.560636000
H       -4.886355000      1.754254000      0.018914000
H       -2.807682000      1.387226000     -1.094387000
H       -1.127432000      3.201677000     -0.897421000
H       -0.966168000      4.418063000      1.356519000
H       -2.293474000      5.009880000      0.362631000
H       -2.498986000      3.096565000      2.750091000
H       -3.162400000      4.719115000      2.623598000
H       -4.976920000      3.066188000      2.267565000
H       -4.687919000      3.989587000      0.801189000
H       -3.970375000      1.067280000      1.347038000
H        0.235441000     -0.801965000      3.992938000
H        2.939611000      2.595729000     -1.075687000
99
TS2box (Jox)  E = -2330.7276816 Imaginary frequency = 383.47i
Fe      -0.071458000      0.329413000      0.096088000
O        1.174895000     -1.010602000     -0.513849000
O       -1.622461000     -0.463528000     -0.710168000
O        6.575351000     -1.893785000      0.155124000
O       -3.212931000     -5.194956000     -3.019495000
N        1.597772000      0.949752000      1.346675000
N        1.188504000      1.880417000     -1.118628000
N       -0.367796000     -0.602935000      2.161440000
C        2.638878000      1.528875000      0.734336000
C        3.905691000      1.571936000      1.329678000
H        4.736123000      2.038612000      0.811349000
C        4.075207000      0.985060000      2.580680000
H        5.046182000      0.997177000      3.063836000
C        2.987771000      0.361848000      3.199982000
H        3.093978000     -0.124389000      4.164022000
C        1.765191000      0.341498000      2.528664000
C        0.578769000     -0.392087000      2.995284000
C       -1.592547000     -1.217258000      2.542967000
C       -2.500037000     -0.486712000      3.336340000
C       -3.754103000     -1.056685000      3.579772000
H       -4.473186000     -0.506993000      4.180955000
C       -4.086072000     -2.309987000      3.065173000
H       -5.065256000     -2.735011000      3.263932000
C       -3.159380000     -3.018183000      2.303478000
H       -3.412992000     -3.996919000      1.906843000
C       -1.896060000     -2.487389000      2.024091000
C       -2.147075000      0.877540000      3.879697000
H       -1.457931000      0.815138000      4.730968000
H       -3.045252000      1.390556000      4.234629000
H       -1.672350000      1.496108000      3.111569000
C       -0.872093000     -3.278159000      1.252162000
H       -0.213899000     -3.826947000      1.940110000
H       -0.235581000     -2.640631000      0.634643000
H       -1.356537000     -4.011326000      0.602439000
C        2.324024000      2.121383000     -0.571279000
C        0.761800000      2.632567000     -2.247270000
C        0.378547000      1.955121000     -3.420271000
C       -0.138164000      2.708188000     -4.479468000
H       -0.423681000      2.196715000     -5.394716000
C       -0.289865000      4.087826000     -4.375359000
H       -0.699791000      4.655506000     -5.205030000
C        0.073172000      4.738382000     -3.196762000
H       -0.067883000      5.811606000     -3.105109000
C        0.605328000      4.033614000     -2.114315000
C        0.556919000      0.466344000     -3.569741000
H        1.434085000      0.242730000     -4.191522000
H       -0.309849000      0.014914000     -4.062792000
H        0.706348000     -0.028574000     -2.610560000
C        0.905235000      4.760497000     -0.822020000
H        0.576205000      4.183034000      0.048593000
H        0.389352000      5.724494000     -0.806466000
H        1.973733000      4.969966000     -0.692968000
C       -2.016519000     -1.601391000     -1.280501000
C       -1.146490000     -2.375062000     -2.086272000
H       -0.126078000     -2.042314000     -2.218193000
C       -1.581257000     -3.560811000     -2.645488000
H       -0.922254000     -4.165807000     -3.259537000
C       -2.893883000     -4.022034000     -2.423943000
C       -3.764866000     -3.268429000     -1.621093000
H       -4.775054000     -3.607221000     -1.425158000
C       -3.326014000     -2.072941000     -1.062187000
H       -3.982681000     -1.510915000     -0.409101000
C       -4.522252000     -5.717926000     -2.831739000
H       -4.719381000     -5.923747000     -1.772207000
H       -4.553860000     -6.650564000     -3.395387000
H       -5.284076000     -5.029924000     -3.218406000
C        2.478960000     -1.250407000     -0.414332000
C        3.399522000     -0.746022000     -1.355616000
H        3.024447000     -0.200791000     -2.213754000
C        4.772995000     -0.947920000     -1.206641000
H        5.448978000     -0.549966000     -1.954547000
C        5.259538000     -1.657318000     -0.102906000
C        4.349743000     -2.192820000      0.826626000
H        4.745487000     -2.766169000      1.659122000
C        2.988169000     -2.000484000      0.671317000
H        2.285295000     -2.424795000      1.381066000
C        7.531882000     -1.447056000     -0.793668000
H        7.362695000     -1.903411000     -1.777130000
H        8.503973000     -1.759582000     -0.410524000
H        7.515682000     -0.353519000     -0.895901000
C       -4.012798000      1.137793000      0.514731000
C       -3.026522000      1.480408000     -0.528883000
C       -2.070685000      2.587861000     -0.303928000
C       -2.697845000      3.822804000      0.347034000
C       -3.602587000      3.453814000      1.527069000
C       -4.654592000      2.420007000      1.114618000
O       -1.243381000      1.860452000      0.577933000
H       -4.769682000      0.456599000      0.116314000
H       -3.077439000      0.991724000     -1.493346000
H       -1.549680000      2.868384000     -1.224751000
H       -1.880450000      4.481248000      0.662137000
H       -3.273840000      4.363833000     -0.417105000
H       -2.991385000      3.056170000      2.341651000
H       -4.100661000      4.352361000      1.907569000
H       -5.270523000      2.119954000      1.968759000
H       -5.333777000      2.858603000      0.372518000
H       -3.493070000      0.595559000      1.313657000
H        0.542278000     -0.757271000      4.024419000
H        3.057709000      2.786639000     -1.031343000
82
Kox  E = -2940.0738082
Fe       0.000052000      1.004366000     -0.000944000
O        0.742875000      0.027988000     -1.441272000
O       -0.743225000      0.030316000      1.440747000
O        4.049753000     -4.338878000     -1.605639000
O       -4.049386000     -4.336870000      1.612415000
N        0.000480000      3.143983000     -0.001425000
N       -2.097252000      1.658284000     -0.694941000
N        2.097756000      1.657836000      0.692683000
C       -1.111142000      3.807898000     -0.352284000
C       -1.150808000      5.203946000     -0.366934000
H       -2.053683000      5.726432000     -0.655160000
C        0.001119000      5.900756000     -0.002427000
H        0.001380000      6.985618000     -0.002840000
C        1.152719000      5.203680000      0.362610000
H        2.055841000      5.725956000      0.650453000
C        1.112401000      3.807650000      0.348965000
C        2.254965000      2.917384000      0.698347000
C        3.144341000      0.712661000      0.899586000
C        3.155044000     -0.002659000      2.109385000
C        4.133730000     -0.986178000      2.268542000
H        4.174671000     -1.539017000      3.202699000
C        5.046230000     -1.261093000      1.250712000
H        5.798145000     -2.032190000      1.390162000
C        4.998364000     -0.546934000      0.055673000
H        5.699542000     -0.772601000     -0.742088000
C        4.050845000      0.459974000     -0.146769000
C        2.156500000      0.305179000      3.194566000
H        2.294531000     -0.365159000      4.047037000
H        1.126727000      0.197302000      2.833690000
H        2.266667000      1.334022000      3.560135000
C        3.998255000      1.222380000     -1.446609000
H        2.969661000      1.340907000     -1.800967000
H        4.559305000      0.691662000     -2.219316000
H        4.438772000      2.221785000     -1.345384000
C       -2.254089000      2.917882000     -0.701040000
C       -3.144083000      0.713238000     -0.901042000
C       -3.154776000     -0.003216000     -2.110187000
C       -4.133544000     -0.986775000     -2.268526000
H       -4.174461000     -1.540470000     -3.202177000
C       -5.046173000     -1.260647000     -1.250523000
H       -5.798111000     -2.031842000     -1.389305000
C       -4.998375000     -0.545338000     -0.056179000
H       -5.699650000     -0.770186000      0.741728000
C       -4.050750000      0.461650000      0.145443000
C       -2.156157000      0.303567000     -3.195601000
H       -2.265887000      1.332255000     -3.561736000
H       -2.294537000     -0.367191000     -4.047685000
H       -1.126410000      0.195412000     -2.834727000
C       -3.998238000      1.225125000      1.444663000
H       -2.969629000      1.344529000      1.798670000
H       -4.558747000      0.694662000      2.217933000
H       -4.439387000      2.224183000      1.342780000
C       -1.481674000     -1.067313000      1.454666000
C       -2.152330000     -1.442321000      2.646621000
H       -2.008858000     -0.832751000      3.532750000
C       -2.991070000     -2.536578000      2.663441000
H       -3.526903000     -2.825377000      3.561495000
C       -3.182320000     -3.307483000      1.495781000
C       -2.491829000     -2.974457000      0.318575000
H       -2.623160000     -3.552540000     -0.587073000
C       -1.653178000     -1.871502000      0.301914000
H       -1.143253000     -1.594892000     -0.612707000
C       -4.322670000     -5.129485000      0.461453000
H       -4.739087000     -4.516071000     -0.346781000
H       -5.057716000     -5.869442000      0.778096000
H       -3.418315000     -5.638268000      0.107020000
C        1.481111000     -1.069798000     -1.453529000
C        1.652067000     -1.872514000     -0.299671000
H        1.141625000     -1.594797000      0.614326000
C        2.490886000     -2.975363000     -0.314487000
H        2.621825000     -3.552255000      0.591970000
C        3.182153000     -3.309727000     -1.490870000
C        2.991207000     -2.540503000     -2.659684000
H        3.527552000     -2.830374000     -3.557088000
C        2.152260000     -1.446373000     -2.644716000
H        2.009108000     -0.837994000     -3.531714000
C        4.323609000     -5.129205000     -0.453264000
H        4.739053000     -4.513937000      0.354015000
H        5.059606000     -5.868811000     -0.768442000
H        3.419761000     -5.638461000     -0.098223000
Cl      -3.768403000      3.701074000     -1.096124000
Cl       3.769450000      3.700260000      1.093466000
99
1box(Kox)  E = -3249.9714364
Fe      -0.087176000      0.148352000      0.000687000
O        1.195830000     -1.122788000     -0.660965000
O       -1.692186000     -0.686295000     -0.752480000
O        6.614883000     -1.431001000      0.360971000
O       -3.431845000     -5.416510000     -2.812602000
N        1.456977000      0.919846000      1.288962000
N        1.092716000      1.893840000     -1.205200000
N       -0.485773000     -0.746422000      2.081551000
C        2.519185000      1.486258000      0.691210000
C        3.761755000      1.565398000      1.331488000
H        4.609704000      2.008906000      0.828993000
C        3.882257000      1.043766000      2.614352000
H        4.833339000      1.091967000      3.133194000
C        2.784948000      0.427814000      3.218457000
H        2.864319000     -0.017240000      4.201582000
C        1.594000000      0.353710000      2.498296000
C        0.415714000     -0.449156000      2.923199000
C       -1.649744000     -1.521985000      2.357515000
C       -2.738749000     -0.926576000      3.016933000
C       -3.913868000     -1.676449000      3.133229000
H       -4.771025000     -1.231934000      3.631412000
C       -3.990659000     -2.976078000      2.636187000
H       -4.911796000     -3.541933000      2.737767000
C       -2.880529000     -3.552954000      2.023226000
H       -2.930151000     -4.572108000      1.650969000
C       -1.689215000     -2.838907000      1.868608000
C       -2.640182000      0.457280000      3.604861000
H       -2.148325000      0.433579000      4.584986000
H       -3.633753000      0.890395000      3.750755000
H       -2.066385000      1.124690000      2.958236000
C       -0.467295000     -3.478266000      1.262102000
H        0.254360000     -3.747532000      2.045471000
H        0.047614000     -2.812888000      0.564306000
H       -0.732998000     -4.395061000      0.729866000
C        2.242030000      2.020317000     -0.666862000
C        0.702625000      2.580462000     -2.390991000
C        0.249424000      1.828524000     -3.494698000
C       -0.171247000      2.517492000     -4.634517000
H       -0.493579000      1.945296000     -5.499773000
C       -0.193199000      3.909568000     -4.672888000
H       -0.531915000      4.425989000     -5.565641000
C        0.205046000      4.634392000     -3.554667000
H        0.163953000      5.720003000     -3.567945000
C        0.664713000      3.995658000     -2.398084000
C        0.181447000      0.324018000     -3.466556000
H        0.168982000     -0.078384000     -4.483445000
H       -0.737872000     -0.006343000     -2.969128000
H        1.005002000     -0.132688000     -2.917939000
C        1.041270000      4.846111000     -1.206946000
H        0.948566000      4.308530000     -0.258978000
H        0.394380000      5.727220000     -1.156421000
H        2.074065000      5.204201000     -1.278759000
C       -2.104387000     -1.810101000     -1.243841000
C       -1.226694000     -2.709746000     -1.928795000
H       -0.180881000     -2.435807000     -2.007696000
C       -1.708423000     -3.891113000     -2.435088000
H       -1.064074000     -4.590069000     -2.958007000
C       -3.075467000     -4.236642000     -2.281784000
C       -3.956121000     -3.365086000     -1.603197000
H       -4.998595000     -3.626478000     -1.468948000
C       -3.476561000     -2.174137000     -1.097964000
H       -4.123899000     -1.497510000     -0.550300000
C       -4.790333000     -5.847984000     -2.712489000
H       -5.086654000     -5.964709000     -1.664105000
H       -4.828503000     -6.813789000     -3.215189000
H       -5.461977000     -5.142611000     -3.213822000
C        2.513783000     -1.235441000     -0.470026000
C        3.436625000     -0.689787000     -1.382316000
H        3.067138000     -0.215893000     -2.284942000
C        4.813011000     -0.742251000     -1.148359000
H        5.486467000     -0.303352000     -1.874743000
C        5.299806000     -1.346520000      0.014479000
C        4.391715000     -1.931364000      0.915458000
H        4.789355000     -2.423352000      1.797743000
C        3.028800000     -1.881044000      0.677423000
H        2.333624000     -2.339010000      1.373196000
C        7.574841000     -0.914350000     -0.547925000
H        7.521044000     -1.423113000     -1.518683000
H        8.549176000     -1.099630000     -0.094190000
H        7.443137000      0.165617000     -0.700001000
C       -4.035911000      1.845386000      0.599998000
C       -2.767096000      1.937270000     -0.218106000
C       -1.826526000      3.056149000     -0.068300000
C       -2.092921000      4.175995000      0.902764000
C       -3.117413000      3.801864000      1.983168000
C       -4.358195000      3.142108000      1.367165000
O       -1.514698000      1.756453000      0.529871000
H       -4.861982000      1.602355000     -0.078458000
H       -2.747925000      1.384370000     -1.150946000
H       -1.191798000      3.289031000     -0.915222000
H       -1.146833000      4.504507000      1.350796000
H       -2.467359000      5.022157000      0.309525000
H       -2.654658000      3.129714000      2.711901000
H       -3.408657000      4.705089000      2.529558000
H       -5.102215000      2.932879000      2.143280000
H       -4.824122000      3.856323000      0.675025000
H       -3.935430000      0.991622000      1.278558000
Cl       3.589170000      2.841856000     -1.452623000
Cl       0.398579000     -1.018491000      4.582404000
99
TS2box (Kox)  E = -3249.9263159 Imaginary frequency = 353.55i
Fe      -0.058791000      0.388051000      0.115747000
O        1.162668000     -0.977446000     -0.497155000
O       -1.604830000     -0.457004000     -0.703071000
O        6.537131000     -2.033254000      0.122876000
O       -3.090255000     -5.216482000     -2.995385000
N        1.669768000      0.958080000      1.344357000
N        1.233498000      1.942799000     -1.098492000
N       -0.363414000     -0.522279000      2.197143000
C        2.731010000      1.477215000      0.707547000
C        4.016732000      1.431560000      1.258098000
H        4.856713000      1.849383000      0.719969000
C        4.188195000      0.815068000      2.492158000
H        5.173358000      0.758200000      2.941551000
C        3.089050000      0.241455000      3.134981000
H        3.200069000     -0.274043000      4.080150000
C        1.847684000      0.310676000      2.506263000
C        0.626889000     -0.386627000      2.979462000
C       -1.608048000     -1.114711000      2.552846000
C       -2.524790000     -0.355930000      3.304485000
C       -3.786826000     -0.913065000      3.537007000
H       -4.512748000     -0.345210000      4.112486000
C       -4.116109000     -2.176463000      3.045825000
H       -5.101705000     -2.590999000      3.234664000
C       -3.177624000     -2.909760000      2.323309000
H       -3.428076000     -3.897703000      1.948086000
C       -1.903018000     -2.395868000      2.061906000
C       -2.159133000      1.008006000      3.833111000
H       -1.484210000      0.935150000      4.694262000
H       -3.052500000      1.542632000      4.167199000
H       -1.660550000      1.606358000      3.064157000
C       -0.863491000     -3.211560000      1.338405000
H       -0.203739000     -3.714349000      2.058781000
H       -0.232674000     -2.597808000      0.691396000
H       -1.333663000     -3.984214000      0.724737000
C        2.394166000      2.087661000     -0.600364000
C        0.734577000      2.689338000     -2.202178000
C        0.387589000      2.018974000     -3.387113000
C       -0.214474000      2.761916000     -4.408383000
H       -0.478278000      2.259465000     -5.334882000
C       -0.474653000      4.120566000     -4.252608000
H       -0.946745000      4.680040000     -5.054309000
C       -0.138771000      4.759755000     -3.059662000
H       -0.359769000      5.815151000     -2.927976000
C        0.468158000      4.063848000     -2.011658000
C        0.689378000      0.556205000     -3.582568000
H        1.663321000      0.423139000     -4.072248000
H       -0.061754000      0.083895000     -4.222800000
H        0.729017000      0.016453000     -2.635377000
C        0.751943000      4.754478000     -0.700180000
H        0.462977000      4.127388000      0.150154000
H        0.195337000      5.693483000     -0.638230000
H        1.814269000      4.998719000     -0.586856000
C       -1.969921000     -1.597970000     -1.266086000
C       -1.075554000     -2.367800000     -2.055535000
H       -0.060080000     -2.016992000     -2.176670000
C       -1.486195000     -3.560390000     -2.612497000
H       -0.812543000     -4.160508000     -3.215198000
C       -2.797693000     -4.038400000     -2.405459000
C       -3.693501000     -3.290908000     -1.620533000
H       -4.701114000     -3.644245000     -1.437843000
C       -3.280810000     -2.087301000     -1.065898000
H       -3.953818000     -1.528088000     -0.427428000
C       -4.395627000     -5.761674000     -2.828614000
H       -4.606740000     -5.964458000     -1.771707000
H       -4.399287000     -6.697383000     -3.387505000
H       -5.159866000     -5.088093000     -3.234140000
C        2.458254000     -1.263793000     -0.413462000
C        3.390165000     -0.762248000     -1.345335000
H        3.030369000     -0.181109000     -2.185550000
C        4.757739000     -1.003907000     -1.207032000
H        5.441166000     -0.597924000     -1.943414000
C        5.227904000     -1.756885000     -0.125251000
C        4.305816000     -2.296946000      0.789961000
H        4.687696000     -2.905082000      1.604029000
C        2.949838000     -2.060947000      0.647281000
H        2.239291000     -2.486378000      1.348827000
C        7.504482000     -1.570006000     -0.807580000
H        7.329781000     -1.987988000     -1.806910000
H        8.469568000     -1.913528000     -0.433550000
H        7.507305000     -0.473498000     -0.870474000
C       -4.040459000      1.124115000      0.489657000
C       -3.056506000      1.464261000     -0.552205000
C       -2.115957000      2.588272000     -0.345271000
C       -2.767985000      3.823900000      0.280226000
C       -3.673833000      3.464320000      1.461906000
C       -4.706972000      2.405907000      1.065556000
O       -1.268191000      1.894229000      0.546231000
H       -4.782719000      0.419892000      0.103987000
H       -3.094258000      0.959070000     -1.508996000
H       -1.604858000      2.861141000     -1.272183000
H       -1.964793000      4.502946000      0.585886000
H       -3.348183000      4.338881000     -0.498620000
H       -3.061734000      3.094119000      2.288097000
H       -4.188818000      4.362361000      1.820412000
H       -5.318560000      2.107993000      1.923484000
H       -5.392386000      2.818450000      0.314480000
H       -3.513483000      0.609837000      1.302819000
Cl       3.663866000      3.021687000     -1.381415000
Cl       0.655946000     -1.039322000      4.605530000
82
Lox E = -2219.3577634
Fe       0.000770000      0.916285000     -0.001115000
O        0.764063000     -0.019859000     -1.461104000
O       -0.763778000     -0.017113000      1.460480000
O        4.302749000     -4.200140000     -1.585981000
O       -4.303444000     -4.195889000      1.592237000
N        0.000438000      3.048513000     -0.001530000
N       -2.141015000      1.582222000     -0.705704000
N        2.141843000      1.582687000      0.703571000
C       -1.123675000      3.714440000     -0.292139000
C       -1.173004000      5.109800000     -0.296388000
H       -2.096612000      5.625035000     -0.530526000
C        0.000084000      5.808099000     -0.001210000
H       -0.000070000      6.893007000     -0.001038000
C        1.173363000      5.110037000      0.293789000
H        2.096822000      5.625457000      0.528118000
C        1.124377000      3.714675000      0.289225000
C        2.271906000      2.836374000      0.599678000
C        3.230284000      0.681965000      0.889435000
C        3.244468000     -0.086707000      2.067559000
C        4.255987000     -1.038618000      2.208137000
H        4.299506000     -1.628055000      3.119526000
C        5.195510000     -1.240478000      1.197792000
H        5.972503000     -1.989274000      1.320560000
C        5.143249000     -0.480600000      0.031077000
H        5.866034000     -0.650013000     -0.761267000
C        4.167786000      0.503973000     -0.145856000
C        2.211915000      0.132905000      3.141766000
H        2.348128000     -0.579808000      3.959548000
H        1.193731000      0.020119000      2.750437000
H        2.281785000      1.142678000      3.565710000
C        4.109539000      1.316059000     -1.414574000
H        3.089740000      1.364184000     -1.811560000
H        4.745682000      0.870040000     -2.182503000
H        4.457457000      2.343100000     -1.250173000
C       -2.271089000      2.835961000     -0.602448000
C       -3.229428000      0.681379000     -0.890926000
C       -3.243284000     -0.088660000     -2.068192000
C       -4.254783000     -1.040706000     -2.207986000
H       -4.298043000     -1.631163000     -3.118726000
C       -5.194640000     -1.241384000     -1.197718000
H       -5.971648000     -1.990257000     -1.319914000
C       -5.142740000     -0.480158000     -0.031866000
H       -5.865818000     -0.648594000      0.760415000
C       -4.167328000      0.504607000      0.144243000
C       -2.210481000      0.129693000     -3.142411000
H       -2.279948000      1.139126000     -3.567222000
H       -2.346816000     -0.583675000     -3.959601000
H       -1.192398000      0.016880000     -2.750840000
C       -4.109633000      1.318182000      1.412038000
H       -3.089886000      1.367689000      1.808859000
H       -4.745262000      0.872502000      2.180529000
H       -4.458450000      2.344671000      1.246515000
C       -1.557463000     -1.073814000      1.470400000
C       -2.294135000     -1.385129000      2.642347000
H       -2.152452000     -0.763342000      3.520199000
C       -3.189919000     -2.432698000      2.648492000
H       -3.776123000     -2.671551000      3.529568000
C       -3.376301000     -3.219338000      1.490318000
C       -2.620145000     -2.953523000      0.336005000
H       -2.745721000     -3.547056000     -0.560385000
C       -1.723647000     -1.897308000      0.329792000
H       -1.157019000     -1.672981000     -0.566855000
C       -4.573295000     -5.000867000      0.448720000
H       -4.919011000     -4.385003000     -0.390169000
H       -5.362357000     -5.689762000      0.750140000
H       -3.685562000     -5.568791000      0.146142000
C        1.557837000     -1.076749000     -1.469208000
C        1.723970000     -1.898174000     -0.327212000
H        1.157558000     -1.672096000      0.569149000
C        2.620180000     -2.954735000     -0.331649000
H        2.745650000     -3.546672000      0.565809000
C        3.376078000     -3.222892000     -1.485557000
C        3.189884000     -2.438144000     -2.644989000
H        3.775916000     -2.678687000     -3.525732000
C        2.294354000     -1.390243000     -2.640584000
H        2.152790000     -0.769984000     -3.519543000
C        4.571852000     -5.003645000     -0.441324000
H        4.918178000     -4.386955000      0.396670000
H        5.360255000     -5.693674000     -0.741799000
H        3.683627000     -5.570351000     -0.137861000
F        3.431307000      3.487126000      0.751021000
F       -3.430498000      3.486648000     -0.754204000
99
1box(Lox)  E = -2529.2580797
Fe      -0.149749000      0.061281000     -0.015570000
O        1.152924000     -1.166620000     -0.697773000
O       -1.769637000     -0.774895000     -0.742138000
O        6.572565000     -1.208856000      0.375711000
O       -3.396586000     -5.454882000     -3.000028000
N        1.360581000      0.894891000      1.285800000
N        1.039497000      1.853947000     -1.249567000
N       -0.537646000     -0.829913000      2.095172000
C        2.410538000      1.492015000      0.708275000
C        3.635147000      1.638701000      1.368783000
H        4.471389000      2.108063000      0.867806000
C        3.744436000      1.149425000      2.668041000
H        4.679842000      1.246847000      3.208287000
C        2.654937000      0.506542000      3.262504000
H        2.717162000      0.087881000      4.259581000
C        1.489338000      0.371876000      2.510406000
C        0.331347000     -0.441730000      2.927970000
C       -1.700333000     -1.583552000      2.428392000
C       -2.729821000     -0.980162000      3.173950000
C       -3.921483000     -1.694671000      3.331376000
H       -4.733673000     -1.242674000      3.893827000
C       -4.071866000     -2.970542000      2.790240000
H       -5.004807000     -3.509555000      2.924729000
C       -3.019937000     -3.558646000      2.091153000
H       -3.126802000     -4.560501000      1.685340000
C       -1.814933000     -2.878404000      1.894425000
C       -2.553452000      0.382758000      3.793375000
H       -1.939148000      0.326686000      4.700318000
H       -3.518794000      0.810761000      4.077179000
H       -2.063208000      1.073956000      3.102340000
C       -0.651047000     -3.538612000      1.201536000
H        0.063833000     -3.927254000      1.939900000
H       -0.100137000     -2.849391000      0.556280000
H       -0.987746000     -4.382983000      0.594672000
C        2.151987000      1.992926000     -0.651842000
C        0.747417000      2.543118000     -2.463300000
C        0.246207000      1.801521000     -3.553597000
C       -0.089385000      2.488219000     -4.722239000
H       -0.451344000      1.921314000     -5.575149000
C        0.020451000      3.874618000     -4.803676000
H       -0.253836000      4.391123000     -5.718249000
C        0.466403000      4.595638000     -3.700821000
H        0.528888000      5.679056000     -3.749612000
C        0.842846000      3.954119000     -2.515972000
C        0.042916000      0.311889000     -3.472253000
H       -0.132200000     -0.106739000     -4.467127000
H       -0.832253000      0.077158000     -2.855222000
H        0.885519000     -0.209729000     -3.015607000
C        1.287268000      4.791196000     -1.340547000
H        0.951041000      4.372522000     -0.385263000
H        0.881546000      5.803019000     -1.421793000
H        2.378178000      4.875721000     -1.291602000
C       -2.154894000     -1.887169000     -1.279732000
C       -1.260233000     -2.727926000     -2.016434000
H       -0.222910000     -2.422554000     -2.091910000
C       -1.713805000     -3.897773000     -2.572512000
H       -1.056207000     -4.551870000     -3.135404000
C       -3.067531000     -4.292144000     -2.417286000
C       -3.963274000     -3.481963000     -1.684049000
H       -4.995338000     -3.781322000     -1.548463000
C       -3.512742000     -2.301052000     -1.130496000
H       -4.172512000     -1.669937000     -0.544773000
C       -4.739561000     -5.933364000     -2.901346000
H       -5.014906000     -6.110432000     -1.855759000
H       -4.756000000     -6.874172000     -3.450441000
H       -5.440435000     -5.225794000     -3.357464000
C        2.474795000     -1.216157000     -0.497929000
C        3.378158000     -0.627590000     -1.402612000
H        2.994057000     -0.176281000     -2.311380000
C        4.753980000     -0.611870000     -1.153836000
H        5.413649000     -0.145999000     -1.876345000
C        5.257805000     -1.188730000      0.015575000
C        4.369940000     -1.813058000      0.909838000
H        4.781922000     -2.282092000      1.798035000
C        3.008371000     -1.830661000      0.656860000
H        2.326252000     -2.318554000      1.346285000
C        7.516935000     -0.662879000     -0.532025000
H        7.490606000     -1.182997000     -1.497933000
H        8.494916000     -0.803778000     -0.070168000
H        7.343326000      0.409440000     -0.696407000
C       -4.016199000      1.888553000      0.784500000
C       -2.807482000      1.891619000     -0.124834000
C       -1.804978000      2.967495000     -0.083956000
C       -1.947849000      4.126861000      0.867394000
C       -2.889564000      3.819593000      2.040180000
C       -4.209571000      3.214040000      1.545356000
O       -1.517724000      1.678151000      0.545200000
H       -4.902251000      1.678420000      0.174343000
H       -2.878607000      1.300710000     -1.031832000
H       -1.212879000      3.139828000     -0.977383000
H       -0.955668000      4.428310000      1.226255000
H       -2.338535000      4.971650000      0.283165000
H       -2.397234000      3.133030000      2.736699000
H       -3.086916000      4.743020000      2.594606000
H       -4.894725000      3.057092000      2.385207000
H       -4.695739000      3.938755000      0.878655000
H       -3.911449000      1.042858000      1.473335000
F        3.198787000      2.648816000     -1.180732000
F        0.316144000     -0.770903000      4.225636000
99
TS2box (Lox)  E = -2529.2102446 Imaginary frequency = 347.06i
Fe      -0.070631000      0.302376000      0.096872000
O        1.170006000     -1.037668000     -0.504839000
O       -1.634239000     -0.494973000     -0.713287000
O        6.583268000     -1.837081000      0.181952000
O       -3.200849000     -5.192386000     -3.080548000
N        1.614440000      0.943509000      1.337716000
N        1.212875000      1.883983000     -1.155406000
N       -0.372564000     -0.616066000      2.196192000
C        2.661022000      1.506146000      0.724077000
C        3.928835000      1.554658000      1.312030000
H        4.757359000      2.009843000      0.784405000
C        4.091220000      0.983837000      2.572182000
H        5.062003000      0.997848000      3.055346000
C        3.002864000      0.371702000      3.201679000
H        3.101274000     -0.103621000      4.170214000
C        1.785243000      0.352860000      2.525174000
C        0.584902000     -0.368167000      2.984607000
C       -1.610356000     -1.203873000      2.582597000
C       -2.497406000     -0.456633000      3.381959000
C       -3.770525000     -0.989622000      3.609632000
H       -4.473579000     -0.428182000      4.218721000
C       -4.139830000     -2.222120000      3.070796000
H       -5.133543000     -2.618337000      3.256477000
C       -3.230321000     -2.949427000      2.306022000
H       -3.511307000     -3.915228000      1.896310000
C       -1.947051000     -2.457428000      2.046699000
C       -2.091894000      0.877191000      3.956569000
H       -1.375579000      0.755758000      4.778007000
H       -2.960652000      1.405978000      4.357634000
H       -1.623592000      1.507320000      3.192947000
C       -0.938150000     -3.273535000      1.281473000
H       -0.303633000     -3.841711000      1.975591000
H       -0.276732000     -2.652411000      0.673036000
H       -1.435198000     -3.992071000      0.624892000
C        2.331361000      2.077085000     -0.592210000
C        0.763940000      2.628276000     -2.283526000
C        0.370315000      1.938098000     -3.443598000
C       -0.197125000      2.676198000     -4.487658000
H       -0.495321000      2.156205000     -5.393924000
C       -0.381474000      4.051651000     -4.380072000
H       -0.828591000      4.607317000     -5.198568000
C        0.001051000      4.713831000     -3.214112000
H       -0.156745000      5.784544000     -3.121240000
C        0.579395000      4.023359000     -2.146627000
C        0.586013000      0.454482000     -3.592996000
H        1.505635000      0.251611000     -4.158114000
H       -0.239000000     -0.008557000     -4.143151000
H        0.685056000     -0.045142000     -2.629000000
C        0.928298000      4.748654000     -0.870319000
H        0.572865000      4.200003000      0.009946000
H        0.472915000      5.742182000     -0.858392000
H        2.010549000      4.882307000     -0.761300000
C       -2.020966000     -1.621284000     -1.295363000
C       -1.129698000     -2.409047000     -2.069142000
H       -0.101050000     -2.087588000     -2.160583000
C       -1.560269000     -3.585576000     -2.645521000
H       -0.889082000     -4.200369000     -3.236041000
C       -2.889003000     -4.027849000     -2.473247000
C       -3.780972000     -3.262550000     -1.701592000
H       -4.801778000     -3.589236000     -1.544436000
C       -3.347718000     -2.075211000     -1.126866000
H       -4.019474000     -1.502409000     -0.498972000
C       -4.523965000     -5.702422000     -2.946806000
H       -4.763594000     -5.908274000     -1.896573000
H       -4.541403000     -6.632902000     -3.514130000
H       -5.260464000     -5.004513000     -3.362485000
C        2.478634000     -1.264148000     -0.405193000
C        3.393791000     -0.749487000     -1.344978000
H        3.014268000     -0.212896000     -2.206774000
C        4.770267000     -0.927400000     -1.190280000
H        5.441411000     -0.517900000     -1.936123000
C        5.264658000     -1.625380000     -0.082845000
C        4.360032000     -2.174834000      0.843422000
H        4.761308000     -2.739998000      1.678866000
C        2.995644000     -2.004004000      0.683050000
H        2.297261000     -2.438880000      1.391467000
C        7.535840000     -1.370795000     -0.761838000
H        7.381652000     -1.830925000     -1.745962000
H        8.511931000     -1.663084000     -0.373015000
H        7.497291000     -0.277915000     -0.864632000
C       -3.999341000      1.111538000      0.552595000
C       -3.034559000      1.453433000     -0.508120000
C       -2.061685000      2.549518000     -0.293791000
C       -2.677824000      3.790087000      0.359035000
C       -3.563383000      3.427081000      1.555312000
C       -4.626980000      2.397433000      1.163502000
O       -1.225818000      1.826759000      0.582796000
H       -4.764927000      0.429057000      0.173721000
H       -3.111663000      0.975224000     -1.476730000
H       -1.549975000      2.824718000     -1.221525000
H       -1.853916000      4.448346000      0.656956000
H       -3.264892000      4.328231000     -0.398596000
H       -2.939833000      3.027878000      2.359745000
H       -4.051079000      4.328325000      1.942757000
H       -5.226205000      2.097112000      2.029243000
H       -5.319211000      2.836959000      0.434301000
H       -3.463868000      0.575552000      1.345620000
F        3.297595000      2.851354000     -1.110424000
F        0.608097000     -0.749807000      4.266631000
86
Mox  E = -2429.8448281
Fe      -0.003389000      0.969549000     -0.006015000
O        0.760438000      0.005072000     -1.447401000
O       -0.765546000      0.005864000      1.435383000
O        4.144576000     -4.298258000     -1.550263000
O       -4.130106000     -4.313075000      1.562588000
N        0.000327000      3.115981000     -0.004072000
N       -2.101666000      1.626188000     -0.703144000
N        2.101288000      1.622430000      0.693786000
C       -1.113267000      3.782838000     -0.341323000
C       -1.155391000      5.180325000     -0.353413000
H       -2.065224000      5.708999000     -0.607668000
C        0.006380000      5.874741000     -0.015188000
H        0.008931000      6.959451000     -0.020187000
C        1.164900000      5.177950000      0.329481000
H        2.077194000      5.704530000      0.579307000
C        1.116592000      3.780700000      0.328598000
C        2.235588000      2.882822000      0.693076000
C        3.174829000      0.703037000      0.901893000
C        3.191584000     -0.028502000      2.101211000
C        4.190482000     -0.991926000      2.250318000
H        4.242991000     -1.553310000      3.178652000
C        5.111822000     -1.233465000      1.231066000
H        5.879930000     -1.989730000      1.362938000
C        5.055411000     -0.503006000      0.046637000
H        5.764845000     -0.702288000     -0.750705000
C        4.090168000      0.490114000     -0.145794000
C        2.190338000      0.260935000      3.187338000
H        2.323972000     -0.422489000      4.029925000
H        1.160553000      0.161509000      2.822847000
H        2.309902000      1.284523000      3.563343000
C        4.019600000      1.263064000     -1.440483000
H        2.991357000      1.328671000     -1.810708000
H        4.619292000      0.766924000     -2.206846000
H        4.402938000      2.283919000     -1.332397000
C       -2.235694000      2.886568000     -0.698947000
C       -3.177585000      0.707678000     -0.902970000
C       -3.201543000     -0.025876000     -2.101020000
C       -4.202747000     -0.987562000     -2.243827000
H       -4.260915000     -1.550150000     -3.171174000
C       -5.119474000     -1.226031000     -1.219776000
H       -5.889546000     -1.981078000     -1.346601000
C       -5.055480000     -0.494358000     -0.036452000
H       -5.760826000     -0.691938000      0.764924000
C       -4.087633000      0.497221000      0.149864000
C       -2.204722000      0.260308000     -3.192221000
H       -2.323961000      1.283607000     -3.569099000
H       -2.343254000     -0.423685000     -4.033686000
H       -1.173369000      0.159445000     -2.831887000
C       -4.008093000      1.269288000      1.444611000
H       -2.977898000      1.331358000      1.809572000
H       -4.605297000      0.774790000      2.213478000
H       -4.388596000      2.291571000      1.339323000
C       -1.516726000     -1.081753000      1.440291000
C       -2.205039000     -1.450287000      2.625082000
H       -2.062073000     -0.845048000      3.514126000
C       -3.058444000     -2.532465000      2.630347000
H       -3.607478000     -2.816497000      3.521528000
C       -3.248731000     -3.297508000      1.457519000
C       -2.541186000     -2.971377000      0.287330000
H       -2.670992000     -3.546046000     -0.620238000
C       -1.686327000     -1.881338000      0.283159000
H       -1.158907000     -1.611683000     -0.624245000
C       -4.400250000     -5.105463000      0.410008000
H       -4.802949000     -4.489137000     -0.402392000
H       -5.145103000     -5.837332000      0.721558000
H       -3.497366000     -5.623105000      0.065681000
C        1.516673000     -1.078183000     -1.447450000
C        1.675404000     -1.882053000     -0.291335000
H        1.135452000     -1.618783000      0.610366000
C        2.534027000     -2.968896000     -0.289972000
H        2.653878000     -3.548179000      0.616303000
C        3.258120000     -3.286277000     -1.452305000
C        3.080198000     -2.516465000     -2.624018000
H        3.642397000     -2.793901000     -3.509357000
C        2.221954000     -1.438497000     -2.625150000
H        2.087588000     -0.829782000     -3.513244000
C        4.401661000     -5.095050000     -0.396927000
H        4.786902000     -4.479849000      0.425040000
H        5.156636000     -5.820252000     -0.699931000
H        3.496564000     -5.620658000     -0.070484000
N        3.527101000      3.541713000      1.064520000
O        4.029406000      4.257127000      0.202166000
O        3.951558000      3.319001000      2.185625000
N       -3.529819000      3.546747000     -1.058689000
O       -4.019193000      4.269813000     -0.195027000
O       -3.967793000      3.319140000     -2.173549000
103
1box(Mox) E = -2739.7482128
Fe      -0.115359000      0.160155000     -0.024219000
O        1.184436000     -1.109646000     -0.678082000
O       -1.733898000     -0.694025000     -0.765431000
O        6.595364000     -1.328544000      0.366879000
O       -3.410993000     -5.459288000     -2.783484000
N        1.426110000      0.922374000      1.281994000
N        1.088810000      1.864171000     -1.227244000
N       -0.531854000     -0.764037000      2.055324000
C        2.499990000      1.483443000      0.698109000
C        3.738419000      1.547435000      1.356989000
H        4.599132000      1.986914000      0.875617000
C        3.834233000      1.033090000      2.644096000
H        4.777262000      1.081971000      3.177060000
C        2.724608000      0.426103000      3.236222000
H        2.787319000     -0.001246000      4.229456000
C        1.549321000      0.353199000      2.490883000
C        0.389108000     -0.473728000      2.874012000
C       -1.677940000     -1.562451000      2.361095000
C       -2.753808000     -0.971152000      3.044109000
C       -3.918625000     -1.732075000      3.190417000
H       -4.767523000     -1.294890000      3.708457000
C       -3.994474000     -3.033130000      2.696865000
H       -4.906724000     -3.608025000      2.823806000
C       -2.894636000     -3.601457000      2.057278000
H       -2.942787000     -4.623216000      1.692099000
C       -1.713198000     -2.878397000      1.872973000
C       -2.651762000      0.422102000      3.613246000
H       -2.094986000      0.431079000      4.557670000
H       -3.645232000      0.830091000      3.818708000
H       -2.140066000      1.096101000      2.922163000
C       -0.493344000     -3.506197000      1.252647000
H        0.232623000     -3.763337000      2.034703000
H        0.009407000     -2.834959000      0.550963000
H       -0.754733000     -4.424572000      0.721145000
C        2.228916000      1.987451000     -0.663174000
C        0.732636000      2.570301000     -2.412485000
C        0.247309000      1.836265000     -3.515558000
C       -0.139929000      2.540924000     -4.655395000
H       -0.483117000      1.983265000     -5.521858000
C       -0.098105000      3.933824000     -4.695623000
H       -0.411909000      4.463344000     -5.589660000
C        0.329858000      4.641739000     -3.578729000
H        0.334869000      5.727953000     -3.592966000
C        0.759562000      3.985678000     -2.419432000
C        0.139490000      0.335230000     -3.484515000
H       -0.057638000     -0.053965000     -4.487013000
H       -0.685684000      0.020961000     -2.836191000
H        1.037655000     -0.146420000     -3.094737000
C        1.154654000      4.825418000     -1.223863000
H        1.043338000      4.293145000     -0.274889000
H        0.526263000      5.719823000     -1.177604000
H        2.193484000      5.165513000     -1.285102000
C       -2.130729000     -1.825353000     -1.244607000
C       -1.245178000     -2.711668000     -1.940802000
H       -0.205847000     -2.418843000     -2.035991000
C       -1.711304000     -3.902314000     -2.436470000
H       -1.062240000     -4.590977000     -2.967072000
C       -3.070508000     -4.273514000     -2.261459000
C       -3.958615000     -3.416966000     -1.570972000
H       -4.993460000     -3.698938000     -1.420594000
C       -3.495207000     -2.216714000     -1.076382000
H       -4.146832000     -1.550269000     -0.521457000
C       -4.759479000     -5.920886000     -2.663843000
H       -5.037192000     -6.042019000     -1.611160000
H       -4.782305000     -6.887950000     -3.164692000
H       -5.452101000     -5.230808000     -3.157287000
C        2.498473000     -1.205021000     -0.483473000
C        3.416898000     -0.622878000     -1.382935000
H        3.044507000     -0.141715000     -2.278958000
C        4.793212000     -0.651067000     -1.143340000
H        5.459477000     -0.185487000     -1.859771000
C        5.284815000     -1.264323000      0.012714000
C        4.381865000     -1.882999000      0.900972000
H        4.786832000     -2.380815000      1.776564000
C        3.020444000     -1.857841000      0.658806000
H        2.331865000     -2.340500000      1.344760000
C        7.554234000     -0.771606000     -0.522488000
H        7.519771000     -1.262212000     -1.502946000
H        8.526967000     -0.945700000     -0.061651000
H        7.399150000      0.307681000     -0.652472000
C       -4.029952000      1.902616000      0.611311000
C       -2.772276000      1.968267000     -0.226202000
C       -1.805623000      3.067499000     -0.090881000
C       -2.032194000      4.190180000      0.886749000
C       -3.038743000      3.828780000      1.988184000
C       -4.306731000      3.199643000      1.395863000
O       -1.513730000      1.761465000      0.505745000
H       -4.872362000      1.686825000     -0.056082000
H       -2.777494000      1.412654000     -1.157953000
H       -1.175097000      3.285964000     -0.945571000
H       -1.071106000      4.501010000      1.314842000
H       -2.405191000      5.043993000      0.303757000
H       -2.572437000      3.142497000      2.701862000
H       -3.298709000      4.733542000      2.547370000
H       -5.036907000      2.999306000      2.187117000
H       -4.773229000      3.928965000      0.720212000
H       -3.940698000      1.040001000      1.280604000
N        3.372979000      2.683689000     -1.354375000
O        3.979138000      3.525764000     -0.695264000
O        3.611623000      2.358009000     -2.506032000
N        0.406395000     -1.024088000      4.265790000
O        0.356407000     -0.191481000      5.165115000
O        0.477505000     -2.237836000      4.378747000
103 
TS2box (Mox)  E = -2739.7020213 Imaginary frequency = 342.76i
Fe      -0.072409000      0.387004000      0.100137000
O        1.156881000     -0.999353000     -0.512502000
O       -1.629084000     -0.464844000     -0.724490000
O        6.556106000     -1.869990000      0.126491000
O       -3.124094000     -5.241296000     -2.951993000
N        1.649111000      0.939342000      1.343408000
N        1.226556000      1.885112000     -1.113107000
N       -0.396958000     -0.551467000      2.182178000
C        2.721563000      1.445177000      0.713015000
C        3.999300000      1.415643000      1.290734000
H        4.851178000      1.830608000      0.770351000
C        4.144694000      0.835418000      2.545099000
H        5.119091000      0.803572000      3.019434000
C        3.036376000      0.267700000      3.179862000
H        3.133478000     -0.210264000      4.146955000
C        1.811130000      0.311816000      2.517327000
C        0.601748000     -0.409841000      2.947935000
C       -1.632151000     -1.158954000      2.557703000
C       -2.538043000     -0.398534000      3.320143000
C       -3.799241000     -0.955672000      3.560025000
H       -4.519477000     -0.389795000      4.144249000
C       -4.133417000     -2.216416000      3.066047000
H       -5.117050000     -2.631368000      3.263557000
C       -3.202157000     -2.949088000      2.332577000
H       -3.455610000     -3.937579000      1.960903000
C       -1.929512000     -2.436697000      2.061772000
C       -2.166783000      0.969838000      3.838323000
H       -1.452785000      0.912754000      4.667856000
H       -3.052872000      1.491198000      4.210117000
H       -1.710351000      1.575760000      3.048646000
C       -0.887679000     -3.248426000      1.339495000
H       -0.222600000     -3.731617000      2.066686000
H       -0.263675000     -2.632845000      0.686515000
H       -1.351985000     -4.030182000      0.733075000
C        2.391508000      1.995266000     -0.612010000
C        0.763713000      2.656857000     -2.218856000
C        0.386666000      2.011474000     -3.407000000
C       -0.190828000      2.788607000     -4.415675000
H       -0.473964000      2.308970000     -5.348461000
C       -0.397006000      4.155266000     -4.242567000
H       -0.849390000      4.741880000     -5.036065000
C       -0.029074000      4.768457000     -3.045886000
H       -0.206909000      5.830259000     -2.902196000
C        0.557065000      4.038270000     -2.008473000
C        0.650978000      0.544771000     -3.618168000
H        1.633249000      0.398154000     -4.085750000
H       -0.097857000      0.101028000     -4.280929000
H        0.658055000     -0.008180000     -2.677163000
C        0.864559000      4.696729000     -0.683437000
H        0.480944000      4.098837000      0.151264000
H        0.400111000      5.685154000     -0.637951000
H        1.938270000      4.837860000     -0.519936000
C       -1.996534000     -1.607458000     -1.269445000
C       -1.098463000     -2.396568000     -2.040243000
H       -0.080148000     -2.052019000     -2.156958000
C       -1.511840000     -3.592968000     -2.582283000
H       -0.838377000     -4.207156000     -3.170711000
C       -2.830081000     -4.059378000     -2.378500000
C       -3.729570000     -3.294448000     -1.611423000
H       -4.740148000     -3.640668000     -1.431967000
C       -3.314927000     -2.086770000     -1.072513000
H       -3.989253000     -1.512355000     -0.449011000
C       -4.434417000     -5.781407000     -2.791407000
H       -4.655161000     -5.968980000     -1.734079000
H       -4.433567000     -6.724135000     -3.337904000
H       -5.190795000     -5.110459000     -3.214595000
C        2.456316000     -1.247645000     -0.426468000
C        3.375341000     -0.724675000     -1.364505000
H        3.000916000     -0.167263000     -2.213287000
C        4.750256000     -0.918483000     -1.221901000
H        5.419456000     -0.496813000     -1.962527000
C        5.242302000     -1.641143000     -0.129598000
C        4.335035000     -2.202617000      0.791990000
H        4.737412000     -2.787830000      1.612941000
C        2.973286000     -2.015794000      0.646253000
H        2.276884000     -2.456333000      1.353114000
C        7.514432000     -1.381566000     -0.803207000
H        7.359746000     -1.815411000     -1.798665000
H        8.487542000     -1.688321000     -0.418875000
H        7.478528000     -0.286601000     -0.875499000
C       -4.042867000      1.138538000      0.505004000
C       -3.074571000      1.464160000     -0.555529000
C       -2.113793000      2.574738000     -0.364423000
C       -2.751667000      3.826355000      0.245981000
C       -3.644129000      3.489024000      1.444370000
C       -4.691171000      2.434560000      1.075193000
O       -1.271775000      1.888285000      0.536972000
H       -4.797019000      0.436348000      0.139324000
H       -3.140271000      0.961783000     -1.512847000
H       -1.600774000      2.829073000     -1.296730000
H       -1.939880000      4.504453000      0.530471000
H       -3.338193000      4.332601000     -0.533693000
H       -3.024089000      3.125052000      2.267795000
H       -4.147674000      4.395541000      1.797526000
H       -5.292937000      2.150450000      1.944516000
H       -5.383559000      2.842825000      0.328387000
H       -3.507544000      0.631645000      1.317048000
N        3.483748000      2.726258000     -1.338321000
O        4.090476000      3.580864000     -0.697498000
O        3.683266000      2.404850000     -2.499565000
N        0.636999000     -1.018286000      4.314580000
O        0.779070000     -0.232248000      5.245387000
O        0.535143000     -2.233709000      4.376798000
84
Nox  E = -2205.3417924
Fe      -0.004119000      1.000962000      0.002125000
O        0.814849000      0.048794000     -1.402608000
O       -0.821608000      0.042254000      1.403848000
O        4.169706000     -4.272072000     -1.661095000
O       -4.164639000     -4.288343000      1.645970000
N       -0.006886000      3.118933000      0.005982000
N       -2.091958000      1.638491000     -0.703727000
N        2.081673000      1.641118000      0.710809000
C       -1.139061000      3.783216000     -0.266694000
C       -1.185681000      5.180204000     -0.266363000
H       -2.112038000      5.698885000     -0.486827000
C       -0.010331000      5.880158000      0.011078000
H       -0.011684000      6.964975000      0.013073000
C        1.166754000      5.182123000      0.285951000
H        2.091818000      5.702294000      0.508329000
C        1.123623000      3.785025000      0.281141000
C        2.280729000      2.911083000      0.586811000
C        3.142287000      0.719267000      0.888464000
C        3.122905000     -0.063354000      2.063861000
C        4.119180000     -1.024870000      2.221659000
H        4.142124000     -1.613309000      3.134237000
C        5.073630000     -1.237472000      1.226189000
H        5.836459000     -1.998695000      1.359735000
C        5.050877000     -0.477031000      0.060610000
H        5.779486000     -0.662312000     -0.722640000
C        4.097929000      0.526909000     -0.134250000
C        2.089217000      0.179512000      3.131622000
H        2.188936000     -0.552909000      3.936981000
H        1.071203000      0.115891000      2.730303000
H        2.198435000      1.177414000      3.574528000
C        4.084972000      1.307134000     -1.426049000
H        3.066965000      1.545317000     -1.748460000
H        4.551470000      0.717407000     -2.218661000
H        4.646780000      2.244224000     -1.340147000
C       -2.294021000      2.907540000     -0.575532000
C       -3.150308000      0.714690000     -0.884810000
C       -3.128957000     -0.063601000     -2.063040000
C       -4.122806000     -1.027057000     -2.224327000
H       -4.144249000     -1.612241000     -3.139033000
C       -5.076728000     -1.245673000     -1.229660000
H       -5.837648000     -2.008314000     -1.365983000
C       -5.055930000     -0.489359000     -0.061354000
H       -5.784144000     -0.679226000      0.721166000
C       -4.105529000      0.516279000      0.137138000
C       -2.095830000      0.185687000     -3.129863000
H       -2.207237000      1.185070000     -3.568863000
H       -2.193976000     -0.543799000     -3.938072000
H       -1.077666000      0.122702000     -2.728807000
C       -4.094618000      1.292021000      1.431655000
H       -3.077205000      1.531146000      1.755245000
H       -4.560227000      0.698626000      2.222051000
H       -4.658284000      2.228270000      1.348815000
C       -1.567203000     -1.048809000      1.439748000
C       -2.281195000     -1.367412000      2.623181000
H       -2.162555000     -0.721545000      3.486898000
C       -3.128019000     -2.454555000      2.657514000
H       -3.696073000     -2.702269000      3.547940000
C       -3.285939000     -3.272187000      1.516699000
C       -2.551036000     -2.994860000      0.350993000
H       -2.653950000     -3.612753000     -0.531889000
C       -1.702490000     -1.899909000      0.317354000
H       -1.151177000     -1.669003000     -0.586646000
C       -4.405410000     -5.130081000      0.522270000
H       -4.789341000     -4.550307000     -0.325860000
H       -5.156984000     -5.849733000      0.846401000
H       -3.493796000     -5.660294000      0.222506000
C        1.563638000     -1.040176000     -1.442539000
C        1.701446000     -1.894902000     -0.323350000
H        1.149776000     -1.668758000      0.581643000
C        2.552896000     -2.987545000     -0.361148000
H        2.657596000     -3.608353000      0.519480000
C        3.288298000     -3.258655000     -1.527935000
C        3.128007000     -2.437255000     -2.665645000
H        3.696550000     -2.680148000     -3.557089000
C        2.278245000     -1.352480000     -2.627178000
H        2.157737000     -0.703791000     -3.488521000
C        4.412680000     -5.117267000     -0.540530000
H        4.795279000     -4.539670000      0.309698000
H        5.165993000     -5.833899000     -0.867327000
H        3.502422000     -5.650829000     -0.242553000
C        3.563036000      3.539154000      0.766110000
N        4.569794000      4.097290000      0.925639000
C       -3.577826000      3.533125000     -0.752918000
N       -4.585943000      4.089298000     -0.910688000
101
1box(Nox)  E = -2515.2440355
Fe      -0.115629000      0.078156000     -0.011045000
O        1.191756000     -1.163282000     -0.711328000
O       -1.735145000     -0.752908000     -0.740128000
O        6.602367000     -1.116696000      0.352705000
O       -3.474784000     -5.414242000     -2.950062000
N        1.378311000      0.890457000      1.296350000
N        1.043125000      1.784473000     -1.228208000
N       -0.520552000     -0.809287000      2.088461000
C        2.441016000      1.459984000      0.708385000
C        3.661534000      1.608514000      1.382065000
H        4.509140000      2.062356000      0.883555000
C        3.754936000      1.154196000      2.693552000
H        4.684804000      1.260793000      3.241518000
C        2.654348000      0.534211000      3.291087000
H        2.706999000      0.142571000      4.300752000
C        1.492256000      0.389367000      2.533082000
C        0.329688000     -0.418677000      2.972073000
C       -1.680109000     -1.565770000      2.403684000
C       -2.734394000     -0.986226000      3.138660000
C       -3.910440000     -1.732016000      3.274388000
H       -4.742873000     -1.297898000      3.820918000
C       -4.022885000     -3.011307000      2.735268000
H       -4.944194000     -3.572127000      2.859691000
C       -2.948654000     -3.575532000      2.049074000
H       -3.024379000     -4.581864000      1.647735000
C       -1.762083000     -2.865234000      1.863507000
C       -2.632811000      0.385924000      3.757713000
H       -2.186159000      0.338092000      4.757719000
H       -3.625922000      0.829820000      3.870649000
H       -2.029355000      1.062349000      3.148081000
C       -0.568796000     -3.500574000      1.198920000
H        0.147848000     -3.850018000      1.954929000
H       -0.030774000     -2.807226000      0.546975000
H       -0.870026000     -4.367595000      0.605988000
C        2.206382000      1.934779000     -0.671132000
C        0.742987000      2.474194000     -2.433391000
C        0.245420000      1.737786000     -3.533721000
C       -0.066928000      2.427624000     -4.704803000
H       -0.415501000      1.864160000     -5.565404000
C        0.052957000      3.814353000     -4.782907000
H       -0.203850000      4.333141000     -5.701178000
C        0.483354000      4.531544000     -3.672738000
H        0.545977000      5.615059000     -3.717777000
C        0.842590000      3.889090000     -2.482907000
C        0.040133000      0.247949000     -3.466794000
H       -0.090329000     -0.166042000     -4.470349000
H       -0.861814000      0.012896000     -2.890753000
H        0.861045000     -0.274672000     -2.974184000
C        1.242550000      4.749022000     -1.303859000
H        1.056419000      4.262653000     -0.341768000
H        0.674352000      5.683801000     -1.318753000
H        2.304532000      5.015578000     -1.338368000
C       -2.147223000     -1.861384000     -1.264943000
C       -1.271163000     -2.735781000     -1.984756000
H       -0.225933000     -2.458756000     -2.060081000
C       -1.752563000     -3.900012000     -2.528789000
H       -1.109470000     -4.579032000     -3.078763000
C       -3.118369000     -4.254325000     -2.379917000
C       -3.997026000     -3.409299000     -1.664966000
H       -5.038380000     -3.677409000     -1.535264000
C       -3.517511000     -2.235226000     -1.122066000
H       -4.164241000     -1.577750000     -0.550846000
C       -4.832049000     -5.854165000     -2.859386000
H       -5.122229000     -6.010110000     -1.814535000
H       -4.868819000     -6.800997000     -3.396867000
H       -5.507769000     -5.133075000     -3.331766000
C        2.508948000     -1.203733000     -0.513498000
C        3.407915000     -0.635161000     -1.440921000
H        3.017240000     -0.223050000     -2.364968000
C        4.783392000     -0.598377000     -1.197563000
H        5.434064000     -0.138426000     -1.931072000
C        5.292806000     -1.130186000     -0.010025000
C        4.411806000     -1.743060000      0.904821000
H        4.832386000     -2.179905000      1.805190000
C        3.051937000     -1.782569000      0.657950000
H        2.376904000     -2.256224000      1.363586000
C        7.536584000     -0.539252000     -0.550563000
H        7.545561000     -1.073420000     -1.508600000
H        8.512124000     -0.632578000     -0.072518000
H        7.315021000      0.521032000     -0.729804000
C       -4.006392000      1.900812000      0.749586000
C       -2.772369000      1.916148000     -0.124830000
C       -1.769261000      2.987728000     -0.034420000
C       -1.934866000      4.130715000      0.932357000
C       -2.913623000      3.808850000      2.070448000
C       -4.219108000      3.214427000      1.525953000
O       -1.502605000      1.684750000      0.576182000
H       -4.875314000      1.702510000      0.111449000
H       -2.820206000      1.344677000     -1.045823000
H       -1.153993000      3.174308000     -0.908472000
H       -0.952445000      4.420914000      1.325560000
H       -2.304033000      4.987159000      0.351010000
H       -2.444779000      3.111513000      2.772031000
H       -3.126234000      4.724612000      2.631738000
H       -4.930051000      3.046212000      2.341910000
H       -4.683529000      3.950705000      0.856486000
H       -3.921748000      1.044173000      1.427281000
C        3.328066000      2.560381000     -1.328458000
N        4.280792000      3.016671000     -1.812804000
C        0.260356000     -0.805698000      4.359801000
N        0.245916000     -1.113181000      5.479998000
101
TS2box (Nox)  E = -2515.1958408 Imaginary frequency = 343.92i
Fe      -0.057281000      0.312325000      0.117787000
O        1.192175000     -1.058314000     -0.505225000
O       -1.614318000     -0.488036000     -0.713720000
O        6.630231000     -1.647329000      0.116004000
O       -3.237082000     -5.183321000     -3.047243000
N        1.616610000      0.900907000      1.366957000
N        1.197995000      1.802370000     -1.099697000
N       -0.386607000     -0.607055000      2.201826000
C        2.681142000      1.420571000      0.740349000
C        3.947208000      1.455131000      1.340256000
H        4.791355000      1.879628000      0.809989000
C        4.089677000      0.919723000      2.616067000
H        5.056147000      0.931406000      3.107778000
C        2.984757000      0.342878000      3.250443000
H        3.070583000     -0.107864000      4.232960000
C        1.769664000      0.327944000      2.567040000
C        0.559216000     -0.377484000      3.043368000
C       -1.627724000     -1.189346000      2.571061000
C       -2.533046000     -0.452250000      3.363624000
C       -3.800117000     -1.006611000      3.576168000
H       -4.518997000     -0.452990000      4.173627000
C       -4.145903000     -2.245897000      3.039192000
H       -5.134740000     -2.656469000      3.219129000
C       -3.220579000     -2.961148000      2.281463000
H       -3.482358000     -3.933377000      1.874576000
C       -1.945722000     -2.448699000      2.029411000
C       -2.180194000      0.899347000      3.936050000
H       -1.581533000      0.808129000      4.849643000
H       -3.088866000      1.444916000      4.204772000
H       -1.618348000      1.502440000      3.216242000
C       -0.913052000     -3.254669000      1.286355000
H       -0.282193000     -3.807455000      1.996117000
H       -0.249436000     -2.629178000      0.684363000
H       -1.388774000     -3.985732000      0.628149000
C        2.379114000      1.966989000     -0.596709000
C        0.768175000      2.551879000     -2.228225000
C        0.344873000      1.875086000     -3.388226000
C       -0.180934000      2.633589000     -4.438207000
H       -0.492633000      2.124483000     -5.346096000
C       -0.303720000      4.016448000     -4.336611000
H       -0.719212000      4.588600000     -5.160311000
C        0.096613000      4.665014000     -3.169327000
H       -0.021595000      5.740948000     -3.079386000
C        0.640001000      3.956914000     -2.095406000
C        0.497618000      0.384030000     -3.538678000
H        1.354351000      0.147856000     -4.183657000
H       -0.388324000     -0.055829000     -4.007441000
H        0.665169000     -0.111057000     -2.582821000
C        0.983241000      4.684194000     -0.815675000
H        0.692907000      4.105120000      0.067518000
H        0.459558000      5.643220000     -0.779145000
H        2.054474000      4.902078000     -0.737664000
C       -2.013186000     -1.614599000     -1.285631000
C       -1.124969000     -2.433597000     -2.031239000
H       -0.087726000     -2.137211000     -2.106107000
C       -1.570096000     -3.607935000     -2.600399000
H       -0.901117000     -4.245227000     -3.169160000
C       -2.911643000     -4.018953000     -2.449088000
C       -3.800937000     -3.224114000     -1.704064000
H       -4.831467000     -3.526414000     -1.562426000
C       -3.352528000     -2.039441000     -1.136406000
H       -4.024527000     -1.444181000     -0.530235000
C       -4.574008000     -5.663387000     -2.935061000
H       -4.839020000     -5.851323000     -1.887677000
H       -4.599617000     -6.599950000     -3.491796000
H       -5.285946000     -4.954652000     -3.374256000
C        2.502131000     -1.247074000     -0.426874000
C        3.389325000     -0.721006000     -1.394319000
H        2.979675000     -0.224457000     -2.265590000
C        4.772886000     -0.843889000     -1.256865000
H        5.417163000     -0.420207000     -2.017818000
C        5.305857000     -1.496171000     -0.140055000
C        4.432441000     -2.066235000      0.809456000
H        4.868012000     -2.598835000      1.649015000
C        3.062952000     -1.951241000      0.666724000
H        2.391176000     -2.395888000      1.394186000
C        7.558386000     -1.137459000     -0.833434000
H        7.428904000     -1.615979000     -1.811840000
H        8.547710000     -1.373130000     -0.440514000
H        7.457679000     -0.050057000     -0.945094000
C       -4.008127000      1.134190000      0.545352000
C       -3.029994000      1.459425000     -0.507353000
C       -2.047010000      2.545146000     -0.286727000
C       -2.659081000      3.798992000      0.344710000
C       -3.561924000      3.455970000      1.533494000
C       -4.630185000      2.432612000      1.138392000
O       -1.228533000      1.825005000      0.608113000
H       -4.776977000      0.456087000      0.165427000
H       -3.104895000      0.979627000     -1.475476000
H       -1.521278000      2.806633000     -1.210266000
H       -1.831402000      4.451027000      0.645704000
H       -3.231308000      4.335071000     -0.425559000
H       -2.951022000      3.059331000      2.348609000
H       -4.046332000      4.365052000      1.906289000
H       -5.242566000      2.144838000      1.999153000
H       -5.309900000      2.871324000      0.397187000
H       -3.485148000      0.601473000      1.348528000
C        3.432207000      2.678904000     -1.275656000
N        4.328136000      3.203577000     -1.797458000
C        0.523470000     -0.826581000      4.413044000
N        0.539250000     -1.190089000      5.516324000
80
Oox E = -2385.2749621
Fe      -0.011834000      0.971418000     -0.005493000
O        0.731920000      0.008006000     -1.377137000
O       -0.737795000      0.012581000      1.378767000
N       -0.031171000      3.089876000     -0.019537000
N       -2.064802000      1.579398000     -0.735201000
N        2.029679000      1.626365000      0.715796000
C       -1.162468000      3.742456000     -0.323718000
C       -1.219700000      5.138113000     -0.337825000
H       -2.144925000      5.646949000     -0.584647000
C       -0.056442000      5.849767000     -0.037510000
H       -0.066380000      6.934529000     -0.044576000
C        1.119617000      5.163507000      0.271897000
H        2.035346000      5.692371000      0.511933000
C        1.087946000      3.766961000      0.275988000
C        2.237977000      2.897151000      0.603763000
C        3.092204000      0.697962000      0.864024000
C        3.088802000     -0.120151000      2.016798000
C        4.081997000     -1.091555000      2.125659000
H        4.113993000     -1.714030000      3.014654000
C        5.023805000     -1.273343000      1.111915000
H        5.769871000     -2.056719000      1.199053000
C        4.998505000     -0.462756000     -0.019983000
H        5.721911000     -0.619875000     -0.814017000
C        4.046387000      0.548550000     -0.170975000
C        2.094451000      0.106687000      3.124581000
H        2.186017000     -0.670730000      3.887108000
H        1.064360000      0.106624000      2.754251000
H        2.263266000      1.073503000      3.615590000
C        4.035487000      1.375761000     -1.433544000
H        3.021713000      1.647629000     -1.743747000
H        4.486150000      0.808142000     -2.250685000
H        4.616408000      2.297872000     -1.318253000
C       -2.296305000      2.847537000     -0.640058000
C       -3.110146000      0.629910000     -0.871601000
C       -3.091395000     -0.202803000     -2.013699000
C       -4.066750000     -1.193426000     -2.110192000
H       -4.086988000     -1.827852000     -2.991045000
C       -5.005587000     -1.379127000     -1.094428000
H       -5.737297000     -2.176958000     -1.171584000
C       -4.995471000     -0.553681000      0.026944000
H       -5.716218000     -0.713708000      0.822812000
C       -4.061823000      0.476469000      0.165128000
C       -2.100822000      0.027626000     -3.124123000
H       -2.287259000      0.984497000     -3.628070000
H       -2.177557000     -0.761472000     -3.876217000
H       -1.071103000      0.051599000     -2.753532000
C       -4.065871000      1.319681000      1.417117000
H       -3.056921000      1.611787000      1.724709000
H       -4.508111000      0.755136000      2.240958000
H       -4.661594000      2.230689000      1.289771000
C       -1.525816000     -1.058584000      1.505608000
C       -2.227794000     -1.247500000      2.713347000
H       -2.069124000     -0.547289000      3.526140000
C       -3.133540000     -2.291128000      2.831205000
H       -3.705770000     -2.448922000      3.736853000
C       -3.325878000     -3.143101000      1.742518000
C       -2.602603000     -3.007311000      0.557366000
H       -2.781948000     -3.696854000     -0.256946000
C       -1.693397000     -1.969833000      0.442479000
H       -1.137189000     -1.827883000     -0.476165000
C        1.539184000     -1.050204000     -1.490340000
C        1.722962000     -1.944627000     -0.415658000
H        1.164186000     -1.800864000      0.501136000
C        2.650860000     -2.966825000     -0.517263000
H        2.842513000     -3.642540000      0.305795000
C        3.376749000     -3.104611000     -1.700596000
C        3.169301000     -2.270224000     -2.800072000
H        3.744541000     -2.429181000     -3.703609000
C        2.244775000     -1.241764000     -2.695571000
H        2.073638000     -0.554960000     -3.517226000
C        3.516298000      3.519432000      0.809889000
N        4.515380000      4.084347000      0.991799000
C       -3.585701000      3.443554000     -0.854652000
N       -4.594860000      3.987650000     -1.044235000
N        4.418662000     -4.134495000     -1.774060000
O        4.988178000     -4.289307000     -2.852055000
O        4.665190000     -4.760632000     -0.743466000
N       -4.348961000     -4.190658000      1.829352000
O       -4.915522000     -4.342070000      2.909388000
O       -4.584222000     -4.834148000      0.806839000
97
1box(Oox) E = -2695.1767089
Fe      -0.066794000      0.109150000     -0.146992000
O        1.275642000     -1.111467000     -0.749428000
O       -1.593483000     -0.572620000     -0.945207000
N        1.350865000      0.906088000      1.252021000
N        1.098368000      1.806183000     -1.267103000
N       -0.468786000     -0.929735000      1.866734000
C        2.391492000      1.583513000      0.751245000
C        3.542180000      1.823823000      1.510769000
H        4.381270000      2.359780000      1.082572000
C        3.580236000      1.351712000      2.822055000
H        4.457743000      1.523638000      3.436102000
C        2.497146000      0.632643000      3.331599000
H        2.510613000      0.231673000      4.339009000
C        1.407115000      0.402116000      2.489547000
C        0.283960000     -0.505820000      2.821870000
C       -1.569864000     -1.806342000      2.090228000
C       -2.722074000     -1.341752000      2.757114000
C       -3.814748000     -2.211571000      2.833909000
H       -4.720713000     -1.868538000      3.325185000
C       -3.752148000     -3.500699000      2.310614000
H       -4.611509000     -4.159393000      2.386279000
C       -2.582983000     -3.949556000      1.699110000
H       -2.522915000     -4.963638000      1.316248000
C       -1.475109000     -3.112810000      1.564833000
C       -2.800368000      0.028849000      3.382008000
H       -2.435617000      0.010920000      4.416118000
H       -3.836623000      0.376685000      3.416487000
H       -2.214723000      0.765902000      2.828707000
C       -0.183721000     -3.626227000      0.985016000
H        0.539938000     -3.833485000      1.785332000
H        0.280028000     -2.909915000      0.303198000
H       -0.348819000     -4.560834000      0.444304000
C        2.207528000      2.053552000     -0.640386000
C        0.794032000      2.476644000     -2.481479000
C        0.346714000      1.713432000     -3.589243000
C        0.021751000      2.387462000     -4.765616000
H       -0.283920000      1.807110000     -5.630965000
C        0.081276000      3.777425000     -4.847159000
H       -0.185620000      4.281109000     -5.770760000
C        0.473868000      4.516907000     -3.737790000
H        0.497028000      5.601355000     -3.790840000
C        0.849156000      3.898557000     -2.541123000
C        0.223867000      0.211824000     -3.555947000
H        0.332214000     -0.197241000     -4.564186000
H       -0.764543000     -0.083918000     -3.186697000
H        0.956618000     -0.267860000     -2.908043000
C        1.213886000      4.805068000     -1.384693000
H        1.127802000      4.326229000     -0.405157000
H        0.556441000      5.679631000     -1.382430000
H        2.241602000      5.172411000     -1.477171000
C       -2.230551000     -1.689412000     -1.245943000
C       -1.555497000     -2.769874000     -1.860792000
H       -0.502793000     -2.660796000     -2.095923000
C       -2.234884000     -3.949499000     -2.116209000
H       -1.746819000     -4.801539000     -2.572682000
C       -3.583098000     -4.044159000     -1.760626000
C       -4.279834000     -2.980444000     -1.181900000
H       -5.324441000     -3.106981000     -0.928340000
C       -3.605217000     -1.798510000     -0.934412000
H       -4.101704000     -0.957150000     -0.464815000
C        2.582469000     -1.145062000     -0.496060000
C        3.504751000     -0.565266000     -1.397277000
H        3.145375000     -0.172303000     -2.341541000
C        4.853380000     -0.479511000     -1.071345000
H        5.567378000     -0.011080000     -1.737566000
C        5.285192000     -0.980874000      0.154579000
C        4.408809000     -1.623560000      1.033060000
H        4.794731000     -2.029532000      1.960031000
C        3.066479000     -1.712195000      0.704158000
H        2.366276000     -2.204538000      1.368494000
C       -3.904781000      1.988451000      0.533159000
C       -2.607781000      2.083206000     -0.238257000
C       -1.597075000      3.105390000      0.069406000
C       -1.811083000      4.112944000      1.167133000
C       -2.879336000      3.670773000      2.177364000
C       -4.150309000      3.192423000      1.463085000
O       -1.393778000      1.723297000      0.514977000
H       -4.724512000      1.902838000     -0.189121000
H       -2.594344000      1.644471000     -1.230870000
H       -0.920993000      3.386462000     -0.729461000
H       -0.855047000      4.321612000      1.664039000
H       -2.120212000      5.048479000      0.680613000
H       -2.478440000      2.874769000      2.813511000
H       -3.117145000      4.510306000      2.838241000
H       -4.923920000      2.936427000      2.194242000
H       -4.549218000      4.024045000      0.867690000
H       -3.890663000      1.048777000      1.095596000
C        3.317921000      2.750503000     -1.235160000
N        4.266023000      3.258586000     -1.674362000
C        0.150195000     -0.944371000      4.187096000
N        0.089469000     -1.280008000      5.297581000
N        6.686949000     -0.815958000      0.544154000
O        7.447934000     -0.301167000     -0.272517000
O        7.005554000     -1.183952000      1.675930000
N       -4.288861000     -5.312110000     -1.986356000
O       -5.466018000     -5.373373000     -1.635201000
O       -3.652354000     -6.229738000     -2.500548000
97
TS2box (Oox)  E = -2695.1343444 Imaginary frequency = 333.45i
Fe      -0.049211000      0.298652000      0.057745000
O        1.179150000     -1.069522000     -0.531787000
O       -1.568318000     -0.463812000     -0.796077000
N        1.628468000      0.919861000      1.319979000
N        1.217157000      1.818945000     -1.149603000
N       -0.356122000     -0.620191000      2.121116000
C        2.671539000      1.509021000      0.725446000
C        3.925769000      1.586865000      1.342344000
H        4.756804000      2.065360000      0.836670000
C        4.076638000      1.025259000      2.608384000
H        5.036600000      1.064529000      3.111637000
C        2.989163000      0.393801000      3.216719000
H        3.080143000     -0.068237000      4.193582000
C        1.783108000      0.342140000      2.516499000
C        0.585491000     -0.396971000      2.970397000
C       -1.592405000     -1.217475000      2.495738000
C       -2.488531000     -0.492298000      3.311690000
C       -3.746403000     -1.059250000      3.544037000
H       -4.459003000     -0.516137000      4.158205000
C       -4.088534000     -2.301680000      3.011548000
H       -5.069037000     -2.723513000      3.208883000
C       -3.169177000     -3.007984000      2.238732000
H       -3.427407000     -3.984496000      1.840527000
C       -1.905054000     -2.481540000      1.961516000
C       -2.135281000      0.850258000      3.905252000
H       -1.560468000      0.740320000      4.832103000
H       -3.043924000      1.401854000      4.160709000
H       -1.549982000      1.459410000      3.210200000
C       -0.878831000     -3.285085000      1.207549000
H       -0.231260000     -3.825178000      1.911876000
H       -0.233483000     -2.661525000      0.585287000
H       -1.360120000     -4.028689000      0.568175000
C        2.361562000      2.072601000     -0.605822000
C        0.754472000      2.558352000     -2.270221000
C        0.354300000      1.860481000     -3.428848000
C       -0.202075000      2.592980000     -4.479615000
H       -0.492785000      2.070218000     -5.386292000
C       -0.376458000      3.971299000     -4.381871000
H       -0.814876000      4.524047000     -5.206751000
C        0.003510000      4.640160000     -3.219813000
H       -0.154442000      5.711306000     -3.135965000
C        0.578145000      3.960996000     -2.142914000
C        0.585463000      0.381038000     -3.584356000
H        1.480015000      0.196309000     -4.193790000
H       -0.256355000     -0.095732000     -4.095117000
H        0.737864000     -0.116547000     -2.627393000
C        0.894070000      4.723721000     -0.876805000
H        0.716973000      4.122678000      0.020967000
H        0.262591000      5.613920000     -0.813143000
H        1.933839000      5.068299000     -0.853853000
C       -1.986452000     -1.610588000     -1.338894000
C       -1.136758000     -2.413741000     -2.129330000
H       -0.110512000     -2.108562000     -2.275802000
C       -1.604656000     -3.603704000     -2.666766000
H       -0.969466000     -4.239142000     -3.271348000
C       -2.919530000     -3.996583000     -2.413735000
C       -3.780062000     -3.223238000     -1.635038000
H       -4.790521000     -3.569390000     -1.457290000
C       -3.312598000     -2.031432000     -1.102412000
H       -3.949610000     -1.432526000     -0.463493000
C        2.476313000     -1.304394000     -0.400162000
C        3.409097000     -0.795541000     -1.336014000
H        3.044160000     -0.281723000     -2.216918000
C        4.773108000     -0.946290000     -1.125756000
H        5.501491000     -0.546647000     -1.820789000
C        5.212864000     -1.610447000      0.018484000
C        4.316118000     -2.181311000      0.925237000
H        4.703141000     -2.719013000      1.782113000
C        2.955502000     -2.035927000      0.711281000
H        2.235614000     -2.472031000      1.395483000
C       -3.974950000      1.173611000      0.577841000
C       -3.026691000      1.498203000     -0.495380000
C       -2.028892000      2.577394000     -0.307691000
C       -2.599023000      3.823825000      0.372475000
C       -3.453535000      3.470447000      1.593392000
C       -4.550340000      2.465570000      1.230948000
O       -1.171429000      1.832793000      0.535969000
H       -4.764697000      0.512835000      0.209961000
H       -3.108864000      0.999108000     -1.453019000
H       -1.541858000      2.844502000     -1.249574000
H       -1.754699000      4.465333000      0.647099000
H       -3.198340000      4.375800000     -0.364988000
H       -2.812240000      3.057639000      2.376231000
H       -3.911399000      4.378853000      1.999070000
H       -5.122093000      2.164469000      2.114287000
H       -5.261672000      2.924544000      0.533683000
H       -3.431215000      0.608672000      1.347870000
C        3.371862000      2.882517000     -1.234889000
N        4.238554000      3.488091000     -1.716649000
C        0.552370000     -0.875779000      4.328230000
N        0.578909000     -1.260125000      5.424171000
N        6.649413000     -1.705392000      0.283486000
O        7.414277000     -1.216589000     -0.546672000
O        6.997279000     -2.250278000      1.331665000
N       -3.409052000     -5.261688000     -2.972933000
O       -4.566173000     -5.586029000     -2.709224000
O       -2.629559000     -5.914143000     -3.664434000
80
Ored  E = -2385.5161776
Fe      -0.005826000      0.791658000     -0.001006000
O        0.740878000      0.043802000     -1.593058000
O       -0.747146000      0.044135000      1.593800000
N       -0.014495000      2.926051000     -0.005155000
N       -2.152853000      1.461981000     -0.784353000
N        2.135392000      1.481962000      0.779325000
C       -1.132872000      3.589464000     -0.337628000
C       -1.179038000      4.987546000     -0.349948000
H       -2.093755000      5.501949000     -0.621634000
C       -0.025549000      5.692565000     -0.010157000
H       -0.029892000      6.777541000     -0.012108000
C        1.133535000      4.998025000      0.332192000
H        2.044098000      5.520711000      0.602017000
C        1.098531000      3.599588000      0.324939000
C        2.276270000      2.759575000      0.648924000
C        3.235833000      0.606344000      0.888735000
C        3.240206000     -0.279288000      1.991594000
C        4.258384000     -1.226428000      2.066754000
H        4.285241000     -1.903457000      2.915620000
C        5.218144000     -1.331140000      1.059220000
H        5.972526000     -2.109943000      1.105595000
C        5.181411000     -0.464971000     -0.029383000
H        5.905795000     -0.574382000     -0.830771000
C        4.205986000      0.529690000     -0.140038000
C        2.199859000     -0.158327000      3.072387000
H        2.279431000     -0.991756000      3.775976000
H        1.184371000     -0.143602000      2.659959000
H        2.325426000      0.771909000      3.641850000
C        4.169657000      1.391157000     -1.379380000
H        3.146012000      1.643736000     -1.672258000
H        4.620938000      0.849707000     -2.213803000
H        4.729444000      2.323686000     -1.245188000
C       -2.303919000      2.738876000     -0.658345000
C       -3.246285000      0.577307000     -0.890403000
C       -3.243625000     -0.312595000     -1.989831000
C       -4.254432000     -1.267851000     -2.061509000
H       -4.275919000     -1.948325000     -2.907766000
C       -5.213526000     -1.376103000     -1.053706000
H       -5.961894000     -2.160854000     -1.097237000
C       -5.183655000     -0.505523000      0.031584000
H       -5.907276000     -0.617474000      0.833309000
C       -4.215968000      0.497078000      0.138547000
C       -2.204119000     -0.187687000     -3.070977000
H       -2.336979000      0.739238000     -3.644170000
H       -2.276951000     -1.024530000     -3.771239000
H       -1.188841000     -0.163222000     -2.658498000
C       -4.186507000      1.363515000      1.374599000
H       -3.164881000      1.625116000      1.666646000
H       -4.633710000      0.821753000      2.211008000
H       -4.753467000      2.291171000      1.236780000
C       -1.609326000     -0.957932000      1.662938000
C       -2.407929000     -1.117156000      2.820436000
H       -2.256334000     -0.430125000      3.646600000
C       -3.390255000     -2.091089000      2.874171000
H       -4.032687000     -2.200899000      3.739163000
C       -3.579556000     -2.934493000      1.774402000
C       -2.762134000     -2.845248000      0.644924000
H       -2.931529000     -3.517473000     -0.185702000
C       -1.779139000     -1.873952000      0.596145000
H       -1.153836000     -1.779172000     -0.286168000
C        1.610834000     -0.951822000     -1.658280000
C        1.787694000     -1.862275000     -0.587921000
H        1.161654000     -1.768922000      0.294021000
C        2.778291000     -2.826020000     -0.632872000
H        2.952941000     -3.493569000      0.200430000
C        3.596399000     -2.913360000     -1.761985000
C        3.400517000     -2.075842000     -2.865119000
H        4.043778000     -2.184067000     -3.729694000
C        2.410623000     -1.109408000     -2.815201000
H        2.253597000     -0.426841000     -3.644044000
C        3.531599000      3.445409000      0.830508000
N        4.505149000      4.053957000      1.012950000
C       -3.564762000      3.414012000     -0.841790000
N       -4.543220000      4.014130000     -1.025897000
N        4.706546000     -3.845181000     -1.762150000
O        5.385866000     -3.941673000     -2.789506000
O        4.930952000     -4.478988000     -0.724066000
N       -4.682249000     -3.875136000      1.778405000
O       -5.360891000     -3.972720000      2.806106000
O       -4.901416000     -4.515128000      0.743011000
97
3bred(Ored) E= -2695.437975
Fe      -0.162037000      0.238786000      0.417564000
O        0.693631000     -1.509648000     -0.066597000
O       -2.334931000     -0.635778000     -0.512882000
N        1.789645000      1.006697000      1.067788000
N        0.928650000      1.477687000     -1.470293000
N        0.037557000     -0.306880000      2.629486000
C        2.620435000      1.620992000      0.221159000
C        3.980246000      1.780468000      0.501694000
H        4.627545000      2.300002000     -0.195982000
C        4.485430000      1.211892000      1.670830000
H        5.545235000      1.270749000      1.894137000
C        3.623807000      0.542730000      2.537336000
H        3.989296000      0.076447000      3.444954000
C        2.268595000      0.472894000      2.199812000
C        1.236087000     -0.143634000      3.069804000
C       -1.036796000     -0.596296000      3.517266000
C       -1.503143000      0.456430000      4.333681000
C       -2.634589000      0.217538000      5.116323000
H       -3.018605000      1.020612000      5.738861000
C       -3.278416000     -1.018995000      5.094818000
H       -4.155157000     -1.185546000      5.713402000
C       -2.809838000     -2.031289000      4.261790000
H       -3.323314000     -2.987963000      4.224652000
C       -1.693909000     -1.835613000      3.442409000
C       -0.866938000      1.825369000      4.290004000
H        0.128922000      1.839977000      4.748369000
H       -1.483636000      2.544450000      4.835709000
H       -0.771903000      2.170696000      3.253867000
C       -1.225260000     -2.919384000      2.508455000
H       -0.428439000     -3.519507000      2.966896000
H       -0.830613000     -2.508751000      1.574500000
H       -2.047408000     -3.601121000      2.271489000
C        2.006560000      2.043021000     -1.065635000
C        0.294878000      1.887722000     -2.676374000
C        0.352246000      1.005330000     -3.769961000
C       -0.316795000      1.367917000     -4.940115000
H       -0.288373000      0.698837000     -5.795157000
C       -1.049177000      2.552127000     -5.004174000
H       -1.581548000      2.810530000     -5.914733000
C       -1.101473000      3.401898000     -3.900928000
H       -1.673490000      4.324455000     -3.951444000
C       -0.418541000      3.101524000     -2.717278000
C        1.151697000     -0.267009000     -3.675298000
H        2.229539000     -0.056142000     -3.656699000
H        0.958947000     -0.916440000     -4.532439000
H        0.909289000     -0.817591000     -2.761166000
C       -0.464686000      4.038746000     -1.534113000
H       -0.564810000      3.490879000     -0.591411000
H       -1.314413000      4.721476000     -1.627247000
H        0.440276000      4.657141000     -1.480067000
C       -2.255370000     -0.981144000     -1.830303000
C       -1.542211000     -2.160168000     -2.104955000
H       -1.092240000     -2.696923000     -1.279655000
C       -1.372751000     -2.575564000     -3.414420000
H       -0.808968000     -3.468128000     -3.653844000
C       -1.917344000     -1.807643000     -4.447392000
C       -2.643511000     -0.649639000     -4.186663000
H       -3.034642000     -0.069195000     -5.011064000
C       -2.816014000     -0.231344000     -2.873397000
H       -3.337201000      0.696333000     -2.682193000
C        1.925151000     -1.855923000      0.221762000
C        3.017930000     -1.431645000     -0.585237000
H        2.798268000     -0.889147000     -1.496505000
C        4.324926000     -1.653864000     -0.198934000
H        5.158196000     -1.289222000     -0.787266000
C        4.586098000     -2.339194000      0.994579000
C        3.542477000     -2.859973000      1.764142000
H        3.776088000     -3.411124000      2.667203000
C        2.232328000     -2.625115000      1.380362000
H        1.414816000     -3.004142000      1.978737000
C       -3.780610000     -0.043248000      1.293544000
C       -3.294252000      0.376484000     -0.085020000
C       -2.588259000      1.745898000     -0.078342000
C       -3.511751000      2.799766000      0.554935000
C       -3.986547000      2.384374000      1.951619000
C       -4.696371000      1.025917000      1.903456000
O       -1.375248000      1.653419000      0.606796000
H       -4.287799000     -1.011984000      1.222587000
H       -4.133289000      0.375006000     -0.788841000
H       -2.404344000      2.037937000     -1.126494000
H       -2.967710000      3.750039000      0.591835000
H       -4.382568000      2.950895000     -0.100979000
H       -3.119147000      2.313092000      2.616428000
H       -4.652931000      3.149496000      2.367767000
H       -4.995347000      0.709806000      2.908941000
H       -5.617746000      1.113730000      1.308603000
H       -2.913375000     -0.177676000      1.939209000
N        5.952359000     -2.469120000      1.455766000
O        6.837720000     -1.891151000      0.812254000
O        6.161779000     -3.125736000      2.480955000
N       -1.659672000     -2.186110000     -5.831078000
O       -1.046505000     -3.235003000     -6.037251000
O       -2.051206000     -1.422753000     -6.719453000
C        2.708558000      3.051826000     -1.830291000
N        3.313649000      3.847923000     -2.421873000
C        1.623859000     -0.483790000      4.419377000
N        1.978922000     -0.770266000      5.487863000
114
TS5bred(Ored) E = -3005.2790435   Imaginary frequency = 389.23i
Fe       0.179054000     -1.211315000      0.360171000
O       -0.085778000      0.816668000     -0.162053000
O       -4.423899000     -2.093626000      0.950492000
N        2.220761000     -0.969377000     -0.385773000
N        1.579663000     -0.132424000      2.053789000
N        0.238281000     -2.193758000     -1.561600000
C        3.090381000     -0.133485000      0.204158000
C        4.259866000      0.291045000     -0.424807000
H        4.927808000      0.985193000      0.072097000
C        4.535287000     -0.183082000     -1.710369000
H        5.431353000      0.137936000     -2.230109000
C        3.633294000     -1.042664000     -2.327012000
H        3.800451000     -1.409865000     -3.333564000
C        2.464491000     -1.388763000     -1.637202000
C        1.360204000     -2.150409000     -2.221208000
C       -0.853999000     -2.968978000     -2.046559000
C       -0.803272000     -4.370535000     -1.936114000
C       -1.938371000     -5.095710000     -2.317648000
H       -1.926141000     -6.177656000     -2.217962000
C       -3.067022000     -4.453267000     -2.818967000
H       -3.942238000     -5.029246000     -3.103023000
C       -3.071552000     -3.065968000     -2.955413000
H       -3.940044000     -2.566149000     -3.373642000
C       -1.975449000     -2.296151000     -2.561215000
C        0.423999000     -5.068614000     -1.404348000
H        1.208583000     -5.136856000     -2.167611000
H        0.179007000     -6.090868000     -1.102294000
H        0.832290000     -4.536293000     -0.539862000
C       -1.962307000     -0.799887000     -2.737670000
H       -1.315279000     -0.512388000     -3.576824000
H       -1.584561000     -0.283182000     -1.849968000
H       -2.965809000     -0.426084000     -2.963331000
C        2.702509000      0.268571000      1.571809000
C        1.289456000      0.005992000      3.442112000
C        0.338472000      0.940328000      3.886783000
C        0.006380000      0.936763000      5.246074000
H       -0.724939000      1.656308000      5.604129000
C        0.596083000      0.040794000      6.133405000
H        0.317770000      0.050156000      7.182993000
C        1.548694000     -0.865320000      5.671354000
H        2.015583000     -1.564387000      6.359791000
C        1.919290000     -0.898521000      4.324758000
C       -0.253731000      1.968315000      2.958011000
H        0.406278000      2.844186000      2.897022000
H       -1.217991000      2.321791000      3.334751000
H       -0.385393000      1.584815000      1.942562000
C        2.941525000     -1.895012000      3.830953000
H        2.627605000     -2.358592000      2.890141000
H        3.092550000     -2.684152000      4.572862000
H        3.916116000     -1.421358000      3.658954000
C       -5.258983000     -2.947616000      0.329308000
C       -5.769420000     -2.776565000     -0.969376000
H       -5.533470000     -1.892602000     -1.544790000
C       -6.577618000     -3.756830000     -1.531398000
H       -6.971803000     -3.649200000     -2.534210000
C       -6.888825000     -4.899284000     -0.797554000
C       -6.421104000     -5.070604000      0.508144000
H       -6.695399000     -5.961818000      1.058128000
C       -5.616371000     -4.093579000      1.067341000
H       -5.245002000     -4.189720000      2.081960000
C        0.774150000      1.565024000     -0.795752000
C        1.496831000      2.598188000     -0.125047000
H        1.252345000      2.812060000      0.906679000
C        2.507782000      3.302813000     -0.756394000
H        3.078386000      4.061046000     -0.233636000
C        2.825764000      3.006396000     -2.084392000
C        2.086666000      2.057007000     -2.804531000
H        2.340480000      1.873184000     -3.841535000
C        1.075310000      1.360517000     -2.176179000
H        0.505381000      0.614739000     -2.717020000
C       -5.026352000      0.209552000      0.382238000
C       -3.967346000     -0.893420000      0.277572000
C       -2.664607000     -0.470579000      0.968579000
C       -2.951108000     -0.154822000      2.447443000
C       -3.972234000      0.983707000      2.562908000
C       -5.278455000      0.619455000      1.841427000
O       -1.665618000     -1.430962000      0.800051000
H       -5.961945000     -0.113010000     -0.088670000
H       -3.742179000     -1.151330000     -0.758782000
H       -2.350531000      0.466860000      0.482141000
H       -3.359189000     -1.046216000      2.940006000
H       -2.012575000      0.091440000      2.948600000
C       -1.917349000     -4.428456000      1.439376000
C       -1.363417000     -3.314870000      2.243422000
C        0.040946000     -3.346265000      2.679182000
C        0.544568000     -4.717346000      3.132197000
C        0.076315000     -5.842388000      2.201899000
C       -1.441285000     -5.796139000      1.987420000
O        0.490793000     -2.974870000      1.393587000
H       -3.005701000     -4.358424000      1.403683000
H       -2.030215000     -2.552984000      2.607089000
H        0.255628000     -2.587402000      3.440720000
H        1.639129000     -4.678588000      3.181627000
H        0.179787000     -4.898147000      4.154165000
H        0.586714000     -5.747583000      1.240464000
H        0.361282000     -6.814083000      2.622056000
H       -1.761437000     -6.579278000      1.291034000
H       -1.949907000     -5.996889000      2.940497000
H       -1.578357000     -4.309222000      0.406402000
H       -3.548885000      1.895170000      2.116838000
H       -4.174537000      1.211792000      3.616546000
H       -5.758799000     -0.215807000      2.366652000
H       -5.982288000      1.459214000      1.871218000
H       -4.662751000      1.072250000     -0.192005000
N       -7.721729000     -5.932110000     -1.400853000
O       -7.988184000     -6.925133000     -0.720191000
O       -8.107916000     -5.756139000     -2.558770000
N        3.947152000      3.664850000     -2.718255000
O        4.560677000      4.522723000     -2.073536000
O        4.249101000      3.319284000     -3.867915000
C        3.640887000      1.063552000      2.332409000
N        4.403500000      1.712990000      2.920823000
C        1.543255000     -2.765702000     -3.505503000
N        1.729911000     -3.242009000     -4.550321000
116
TS8ared(Ored) E= -3454.3016376   Imaginary frequency = 231.32i
Fe       0.567125000     -0.590062000     -0.058629000
O       -1.463862000     -0.508510000      0.376558000
O       -2.044795000      2.950083000      3.719905000
N       -0.147636000     -2.252178000     -1.292961000
N        0.125032000      0.285489000     -2.267659000
N        0.529147000     -2.569733000      1.315399000
C       -0.531694000     -2.013211000     -2.551056000
C       -1.237367000     -2.959260000     -3.302406000
H       -1.523256000     -2.743804000     -4.325452000
C       -1.598393000     -4.158140000     -2.691384000
H       -2.170442000     -4.900714000     -3.237046000
C       -1.247312000     -4.379247000     -1.363083000
H       -1.545386000     -5.284276000     -0.846933000
C       -0.514175000     -3.391645000     -0.695167000
C       -0.094794000     -3.528458000      0.721024000
C        1.129923000     -2.741135000      2.586603000
C        2.145136000     -3.713780000      2.766951000
C        2.820732000     -3.731906000      3.992237000
H        3.618488000     -4.455950000      4.133288000
C        2.492485000     -2.852087000      5.018094000
H        3.030641000     -2.889037000      5.960564000
C        1.468299000     -1.926049000      4.831815000
H        1.191713000     -1.248020000      5.634536000
C        0.777389000     -1.846182000      3.622019000
C        2.560228000     -4.708716000      1.707063000
H        2.022602000     -5.656311000      1.824290000
H        3.628565000     -4.925460000      1.795642000
H        2.381563000     -4.347916000      0.691300000
C       -0.376424000     -0.888226000      3.486967000
H       -1.296825000     -1.356382000      3.863423000
H       -0.570428000     -0.604611000      2.452421000
H       -0.207402000      0.012315000      4.083184000
C       -0.233916000     -0.655423000     -3.069441000
C        0.502889000      1.563824000     -2.745521000
C       -0.210053000      2.671367000     -2.234180000
C        0.189469000      3.950477000     -2.619811000
H       -0.365498000      4.807932000     -2.248342000
C        1.267078000      4.133674000     -3.485475000
H        1.569530000      5.135714000     -3.775656000
C        1.951684000      3.028875000     -3.981549000
H        2.794381000      3.171839000     -4.651975000
C        1.593172000      1.722271000     -3.632272000
C       -1.437827000      2.472416000     -1.387937000
H       -2.319571000      2.283834000     -2.016165000
H       -1.652444000      3.371386000     -0.801630000
H       -1.342353000      1.625081000     -0.707968000
C        2.405611000      0.569490000     -4.170495000
H        2.410451000     -0.280722000     -3.485347000
H        3.444051000      0.881833000     -4.313854000
H        2.029252000      0.239136000     -5.145414000
C       -2.872470000      3.006744000      2.601739000
C       -3.614801000      4.165801000      2.370660000
H       -3.521376000      5.008156000      3.047454000
C       -4.462295000      4.217289000      1.267869000
H       -5.046762000      5.099437000      1.039911000
C       -4.542278000      3.102639000      0.433902000
C       -3.828814000      1.933459000      0.683362000
H       -3.926451000      1.086883000      0.017648000
C       -2.980638000      1.883461000      1.783381000
H       -2.382057000      1.000185000      1.965216000
C       -2.479624000     -1.283893000      0.118967000
C       -3.207127000     -1.167216000     -1.100926000
H       -2.931289000     -0.373626000     -1.787651000
C       -4.226538000     -2.045894000     -1.415147000
H       -4.767640000     -1.973357000     -2.350654000
C       -4.561317000     -3.063519000     -0.512880000
C       -3.921109000     -3.169804000      0.725188000
H       -4.222816000     -3.952739000      1.410349000
C       -2.899850000     -2.288645000      1.039180000
H       -2.392167000     -2.356810000      1.994056000
C        1.192319000      1.943415000      1.552112000
C        2.540374000      1.256361000      1.494287000
H        3.196241000      1.926293000      0.916061000
C       -0.684797000      2.940928000      3.586242000
C       -0.102550000      3.705696000      2.389056000
C        3.111745000      1.075195000      2.909021000
H        4.096884000      0.604243000      2.838949000
H        3.207594000      2.033426000      3.426968000
H        2.463744000      0.416663000      3.492230000
O        1.200187000      3.154839000      2.119571000
O        2.376378000      0.041584000      0.835076000
O        0.172141000      1.420729000      1.132155000
O        0.000430000      2.445215000      4.440321000
C        0.088446000      5.174617000      2.742940000
H        0.556412000      5.696887000      1.904024000
H       -0.880364000      5.638996000      2.948421000
H        0.724847000      5.273544000      3.626481000
H       -0.729553000      3.585791000      1.506234000
C        5.860979000      0.439279000     -1.647142000
C        4.852997000      1.497028000     -1.188748000
H        5.085478000      1.754237000     -0.144535000
C        3.328974000     -0.319006000     -0.729792000
C        4.611882000     -0.880233000     -0.106419000
C        4.889030000      2.746752000     -2.042852000
H        4.099389000      3.434181000     -1.728983000
H        5.862333000      3.232761000     -1.941758000
H        4.739820000      2.494936000     -3.094127000
O        5.659090000     -0.786946000     -1.113495000
O        3.521450000      0.942834000     -1.260774000
O        6.762382000      0.649121000     -2.419849000
O        2.470911000     -1.048608000     -1.274481000
C        4.486082000     -2.320286000      0.316432000
H        5.452971000     -2.698243000      0.660245000
H        3.766089000     -2.374788000      1.134059000
H        4.129272000     -2.929702000     -0.516408000
H        4.908331000     -0.259809000      0.744501000
N       -5.587087000     -4.024581000     -0.872425000
O       -5.880372000     -4.896026000     -0.047676000
O       -6.102343000     -3.929673000     -1.991839000
N       -5.378439000      3.174701000     -0.770564000
O       -6.094839000      4.164923000     -0.909915000
O       -5.297772000      2.245368000     -1.574074000
C       -0.463799000     -0.440973000     -4.480657000
N       -0.705309000     -0.307735000     -5.609394000
C       -0.461751000     -4.756652000      1.389134000
N       -0.807233000     -5.736034000      1.910036000
116
TS11ared(Ored) E= -3454.2887373   Imaginary frequency = 209.41i
Fe       2.164349000      0.096847000      0.242097000
O        3.623288000     -0.557819000     -0.972858000
O       -1.388543000      1.226966000      0.191620000
N        3.511422000     -0.298431000      1.949233000
N        3.636857000      1.993439000      0.625706000
N        1.350888000     -1.690130000      1.389972000
C        4.657296000      0.387735000      2.063936000
C        5.727458000     -0.069412000      2.837516000
H        6.648927000      0.499494000      2.882658000
C        5.584510000     -1.270644000      3.529802000
H        6.403281000     -1.660464000      4.124506000
C        4.386183000     -1.974485000      3.429668000
H        4.238610000     -2.915103000      3.948401000
C        3.383665000     -1.458929000      2.604163000
C        2.124842000     -2.158823000      2.308718000
C        0.138144000     -2.400933000      1.109963000
C       -1.026238000     -2.003823000      1.782429000
C       -2.183092000     -2.757901000      1.560284000
H       -3.089984000     -2.477504000      2.085844000
C       -2.179989000     -3.838147000      0.680215000
H       -3.085211000     -4.419858000      0.529342000
C       -1.013273000     -4.183911000      0.000155000
H       -1.008635000     -5.026172000     -0.686392000
C        0.174810000     -3.479877000      0.213004000
C       -1.008983000     -0.844010000      2.744753000
H       -0.545359000     -1.130304000      3.698934000
H       -2.027068000     -0.505403000      2.947733000
H       -0.448087000      0.001361000      2.336358000
C        1.461559000     -3.895546000     -0.452605000
H        2.113477000     -4.436270000      0.246856000
H        2.019011000     -3.033496000     -0.826539000
H        1.264608000     -4.565117000     -1.294344000
C        4.652618000      1.679797000      1.347306000
C        3.494383000      3.348834000      0.186606000
C        3.816163000      3.720827000     -1.124716000
C        3.613525000      5.057349000     -1.488060000
H        3.856031000      5.360989000     -2.502653000
C        3.112874000      5.985136000     -0.580847000
H        2.962705000      7.017209000     -0.883716000
C        2.793046000      5.585219000      0.716598000
H        2.386205000      6.301777000      1.424755000
C        2.971719000      4.262183000      1.125961000
C        4.399259000      2.740970000     -2.105365000
H        4.091688000      1.716573000     -1.891757000
H        5.497136000      2.781047000     -2.080084000
H        4.077793000      2.970449000     -3.123152000
C        2.566371000      3.813428000      2.508455000
H        1.877031000      2.964473000      2.446863000
H        2.068470000      4.628052000      3.041442000
H        3.427045000      3.505825000      3.115659000
C        4.798450000     -1.017676000     -0.615826000
C        5.976661000     -0.231326000     -0.758265000
H        5.901934000      0.725046000     -1.257344000
C        7.192206000     -0.657854000     -0.247579000
H        8.080681000     -0.042191000     -0.320123000
C        7.266053000     -1.887369000      0.411614000
C        6.148109000     -2.727824000      0.493039000
H        6.248459000     -3.688298000      0.983709000
C        4.940594000     -2.304800000     -0.025232000
H        4.063263000     -2.937278000      0.041051000
C        1.445049000      1.116707000     -2.875987000
C        0.615612000     -0.090293000     -2.433617000
H       -0.391308000      0.039715000     -2.869632000
C       -0.107385000      1.499885000     -0.194449000
C        0.046309000      2.424331000     -1.413860000
C        1.192615000     -1.388936000     -2.983172000
H        0.560588000     -2.222336000     -2.665063000
H        1.223195000     -1.354062000     -4.075628000
H        2.208841000     -1.528572000     -2.609513000
O        1.300975000      2.230083000     -2.088769000
O        0.511892000     -0.096667000     -1.026165000
O        2.218696000      1.135359000     -3.799219000
O        0.719410000      1.555759000      0.757435000
C       -0.002110000      3.880447000     -0.974541000
H        0.106703000      4.532765000     -1.844537000
H       -0.954362000      4.093897000     -0.479952000
H        0.808368000      4.082774000     -0.275446000
H       -0.749867000      2.228648000     -2.135727000
C       -2.402179000      0.940562000     -0.777183000
H       -1.955452000      0.543653000     -1.687221000
C       -3.287477000      2.158506000     -1.056270000
C       -3.305539000     -0.134001000     -0.193574000
O       -3.785460000     -0.130029000      0.915303000
O       -3.598817000     -1.044562000     -1.150691000
C       -4.666560000     -1.942154000     -0.839859000
H       -4.496136000     -2.389681000      0.139751000
C       -5.964111000     -1.144390000     -0.778724000
O       -6.133106000     -0.032184000     -1.205015000
O       -6.924835000     -1.913736000     -0.185406000
C       -8.193935000     -1.389835000      0.034691000
C       -9.270643000     -2.194404000     -0.334772000
C       -8.377904000     -0.156605000      0.662709000
C      -10.566461000     -1.760715000     -0.076824000
H       -9.082177000     -3.147926000     -0.815332000
C       -9.673259000      0.279619000      0.917545000
H       -7.524328000      0.447039000      0.942795000
C      -10.747134000     -0.526502000      0.543432000
H      -11.429582000     -2.355022000     -0.347292000
H       -9.863314000      1.228718000      1.401868000
C       -4.695121000     -3.006005000     -1.929787000
H       -3.737499000     -3.533119000     -1.937713000
H       -5.497485000     -3.722245000     -1.733727000
H       -4.855230000     -2.547530000     -2.910001000
N        8.501130000     -2.284981000      1.055792000
O        8.493232000     -3.322533000      1.730698000
O        9.489409000     -1.556914000      0.921242000
N      -12.113477000     -0.062306000      0.815636000
O      -13.041582000     -0.797269000      0.480245000
O      -12.244982000      1.031977000      1.362042000
C        1.825448000     -3.364236000      3.045544000
N        1.638623000     -4.329957000      3.663926000
C        5.772973000      2.568500000      1.563559000
N        6.704086000      3.237689000      1.749189000
H       -2.738343000      2.938893000     -1.588248000
H       -4.152025000      1.860497000     -1.657437000
H       -3.647997000      2.560367000     -0.105436000
116
TS8aox(Oox) E= -3454.0774454   Imaginary frequency = 248.34i
Fe      -0.811032000      0.329693000     -0.357872000
O        1.035339000      0.279727000      0.102740000
O        2.441972000     -3.145657000      1.135776000
N       -0.163086000      1.966920000     -1.720841000
N       -0.427760000     -0.565347000     -2.606117000
N       -0.806681000      2.363670000      0.857730000
C        0.128620000      1.722882000     -3.003374000
C        0.760915000      2.668973000     -3.817106000
H        0.962080000      2.445535000     -4.858712000
C        1.155226000      3.877619000     -3.248119000
H        1.673970000      4.621467000     -3.843112000
C        0.887545000      4.114717000     -1.901768000
H        1.190972000      5.038069000     -1.421962000
C        0.211273000      3.131004000     -1.173643000
C       -0.167184000      3.300929000      0.243298000
C       -1.411293000      2.626196000      2.119853000
C       -2.440299000      3.598834000      2.192540000
C       -3.116466000      3.737375000      3.409454000
H       -3.924456000      4.459984000      3.475416000
C       -2.767967000      2.981873000      4.524079000
H       -3.304998000      3.111616000      5.458420000
C       -1.712956000      2.074798000      4.443325000
H       -1.408948000      1.515393000      5.323233000
C       -1.017916000      1.878178000      3.250300000
C       -2.850061000      4.487046000      1.039475000
H       -2.310687000      5.440564000      1.072524000
H       -3.916329000      4.718943000      1.104230000
H       -2.671095000      4.033569000      0.061482000
C        0.200630000      0.995317000      3.237354000
H        1.102193000      1.604473000      3.383928000
H        0.336227000      0.445529000      2.306271000
H        0.173596000      0.278621000      4.060945000
C       -0.179290000      0.355209000     -3.469521000
C       -0.772041000     -1.876971000     -3.030561000
C        0.117877000     -2.917780000     -2.684465000
C       -0.217338000     -4.219782000     -3.051096000
H        0.469235000     -5.027878000     -2.814111000
C       -1.396584000     -4.485462000     -3.748661000
H       -1.643819000     -5.504016000     -4.031347000
C       -2.244712000     -3.440953000     -4.100617000
H       -3.152257000     -3.647394000     -4.660744000
C       -1.959242000     -2.114034000     -3.756868000
C        1.452105000     -2.613817000     -2.057907000
H        2.143522000     -2.203391000     -2.806351000
H        1.909459000     -3.525342000     -1.664166000
H        1.370772000     -1.887835000     -1.247864000
C       -2.923611000     -1.025951000     -4.163392000
H       -2.862146000     -0.149198000     -3.516818000
H       -3.952501000     -1.396354000     -4.123819000
H       -2.739149000     -0.709414000     -5.196783000
C        3.441097000     -2.166430000      1.186298000
C        4.220920000     -2.085642000      0.032073000
H        4.043343000     -2.778819000     -0.780996000
C        5.191513000     -1.096941000     -0.069857000
H        5.793637000     -0.981326000     -0.961492000
C        5.362852000     -0.218903000      0.996681000
C        4.630686000     -0.336062000      2.173838000
H        4.814792000      0.356375000      2.985092000
C        3.658270000     -1.326312000      2.280713000
H        3.069373000     -1.419357000      3.179580000
C        2.113108000      0.994517000     -0.202262000
C        2.753611000      0.826433000     -1.451115000
H        2.394699000      0.053862000     -2.118461000
C        3.815735000      1.637511000     -1.814091000
H        4.313326000      1.532335000     -2.770206000
C        4.259861000      2.616771000     -0.923693000
C        3.686467000      2.773943000      0.336070000
H        4.082760000      3.522724000      1.010411000
C        2.616778000      1.962646000      0.695394000
H        2.156220000      2.066213000      1.667786000
C       -1.321368000     -2.258457000      0.962245000
C       -2.448126000     -1.447167000      1.563686000
H       -3.383233000     -1.965503000      1.311535000
C        1.246467000     -2.961028000      1.735121000
C        0.233288000     -3.994693000      1.224655000
C       -2.348059000     -1.377653000      3.091593000
H       -3.071734000     -0.645248000      3.456046000
H       -2.571421000     -2.356448000      3.525062000
H       -1.348870000     -1.082634000      3.405772000
O       -1.083027000     -3.441324000      1.499792000
O       -2.418715000     -0.186862000      0.948726000
O       -0.632118000     -1.798406000      0.050512000
O        0.980861000     -2.118313000      2.556028000
C        0.334654000     -5.316826000      1.967459000
H       -0.429100000     -6.009527000      1.604576000
H        1.319880000     -5.758763000      1.793934000
H        0.197037000     -5.164414000      3.041443000
H        0.346316000     -4.120952000      0.147105000
C       -5.864220000     -1.125323000     -1.566965000
C       -4.825071000     -2.050455000     -0.933333000
H       -5.069345000     -2.168607000      0.130444000
C       -3.445835000     -0.094988000     -0.669096000
C       -4.769265000      0.458838000     -0.144873000
C       -4.734417000     -3.403766000     -1.598230000
H       -3.927539000     -3.989381000     -1.149322000
H       -5.681283000     -3.932542000     -1.466315000
H       -4.544427000     -3.299492000     -2.666015000
O       -5.765127000      0.165556000     -1.159162000
O       -3.525697000     -1.395206000     -1.048850000
O       -6.689012000     -1.474436000     -2.367827000
O       -2.604760000      0.632034000     -1.286592000
C       -4.764774000      1.945129000      0.093945000
H       -5.769098000      2.275550000      0.370488000
H       -4.078313000      2.163286000      0.912070000
H       -4.443842000      2.476604000     -0.804079000
H       -5.035588000     -0.073085000      0.774795000
N        6.304635000      0.898074000      0.854403000
O        6.895287000      1.006379000     -0.219365000
O        6.412383000      1.673349000      1.801645000
N        5.356222000      3.503316000     -1.330442000
O        5.793260000      3.368765000     -2.472530000
O        5.743639000      4.333126000     -0.512885000
C       -0.092935000      0.105273000     -4.888058000
N        0.021993000     -0.050792000     -6.033449000
C        0.217027000      4.534645000      0.882904000
N        0.592207000      5.522231000      1.365925000
116
TS11aox(Oox) E= -3454.0509516   Imaginary frequency = 203.04i
Fe       1.950075000      0.171716000      0.518944000
O        3.402002000     -0.538505000     -0.348508000
O       -1.521527000      1.109864000     -0.043739000
N        2.967080000     -0.039119000      2.525636000
N        3.263693000      2.208984000      1.086678000
N        1.212893000     -1.719804000      1.501470000
C        3.889078000      0.834723000      2.942650000
C        4.724489000      0.567582000      4.034841000
H        5.457147000      1.301394000      4.351431000
C        4.589863000     -0.651138000      4.695039000
H        5.223809000     -0.888095000      5.542809000
C        3.628588000     -1.563998000      4.256559000
H        3.490323000     -2.520658000      4.748087000
C        2.841576000     -1.212583000      3.159126000
C        1.804507000     -2.089694000      2.578414000
C        0.177513000     -2.552175000      0.961604000
C       -1.137934000     -2.288356000      1.371419000
C       -2.139003000     -3.118895000      0.860603000
H       -3.160990000     -2.949585000      1.181829000
C       -1.834682000     -4.145340000     -0.032367000
H       -2.626155000     -4.782463000     -0.415604000
C       -0.513894000     -4.377499000     -0.414993000
H       -0.277177000     -5.191399000     -1.094241000
C        0.527997000     -3.594115000      0.090671000
C       -1.436517000     -1.203072000      2.374173000
H       -1.109943000     -1.498328000      3.380627000
H       -2.506952000     -0.999144000      2.410816000
H       -0.931134000     -0.267140000      2.118187000
C        1.970406000     -3.898190000     -0.229125000
H        2.428840000     -4.497932000      0.568490000
H        2.565771000     -2.988920000     -0.342838000
H        2.050559000     -4.476836000     -1.152812000
C        3.936397000      2.098590000      2.177035000
C        3.160343000      3.502802000      0.492861000
C        3.767429000      3.721798000     -0.755798000
C        3.649020000      4.991267000     -1.325372000
H        4.120825000      5.180296000     -2.284900000
C        2.948663000      6.004516000     -0.675942000
H        2.865316000      6.985885000     -1.132366000
C        2.345942000      5.758988000      0.557906000
H        1.780959000      6.544131000      1.051529000
C        2.436456000      4.508510000      1.173845000
C        4.592411000      2.647980000     -1.404969000
H        4.167819000      1.661900000     -1.223011000
H        5.614509000      2.643674000     -1.003060000
H        4.651296000      2.793198000     -2.485121000
C        1.710097000      4.246987000      2.473157000
H        1.176473000      3.291817000      2.444049000
H        0.976021000      5.036298000      2.653866000
H        2.385707000      4.241249000      3.336479000
C        4.665514000     -0.871541000     -0.563545000
C        5.199758000     -0.765382000     -1.868286000
H        4.564134000     -0.394195000     -2.664355000
C        6.521609000     -1.113417000     -2.100554000
H        6.962534000     -1.037072000     -3.086570000
C        7.300930000     -1.570611000     -1.036395000
C        6.792369000     -1.695347000      0.258100000
H        7.437630000     -2.064453000      1.045332000
C        5.473045000     -1.345543000      0.495453000
H        5.045656000     -1.445005000      1.486100000
C        1.741783000      0.927997000     -2.652181000
C        0.848562000     -0.266874000     -2.319544000
H       -0.099981000     -0.133245000     -2.864026000
C       -0.249601000      1.421002000     -0.294668000
C        0.064898000      2.270494000     -1.537663000
C        1.448779000     -1.589981000     -2.767201000
H        0.767586000     -2.399598000     -2.495587000
H        1.588550000     -1.585056000     -3.851677000
H        2.416214000     -1.758893000     -2.295301000
O        1.420039000      2.079432000     -1.981043000
O        0.567303000     -0.214703000     -0.930814000
O        2.712994000      0.906290000     -3.364012000
O        0.497296000      1.528504000      0.739732000
C       -0.097046000      3.750498000     -1.218936000
H        0.109547000      4.338306000     -2.116253000
H       -1.114973000      3.959908000     -0.880023000
H        0.601080000      4.042266000     -0.436728000
H       -0.602339000      1.994705000     -2.356043000
C       -2.444306000      0.805927000     -1.118359000
H       -1.892390000      0.461041000     -1.990529000
C       -3.340244000      1.999724000     -1.437619000
H       -3.785020000      2.373458000     -0.511492000
H       -2.780029000      2.803946000     -1.920497000
H       -4.148149000      1.680615000     -2.101950000
C       -3.332580000     -0.337967000     -0.649686000
O       -3.861768000     -0.420269000      0.431752000
O       -3.518241000     -1.190686000     -1.677267000
C       -4.605889000     -2.117107000     -1.541313000
H       -4.544819000     -2.614114000     -0.571522000
C       -5.909480000     -1.321383000     -1.589657000
O       -6.002895000     -0.156688000     -1.882710000
O       -6.937462000     -2.145127000     -1.268480000
C       -8.243516000     -1.647198000     -1.221916000
C       -9.210626000     -2.382405000     -1.902495000
C       -8.563641000     -0.517047000     -0.470475000
C      -10.540283000     -1.977512000     -1.837989000
H       -8.917401000     -3.259076000     -2.469111000
C       -9.892306000     -0.110049000     -0.408568000
H       -7.791288000      0.033304000      0.051369000
C      -10.857828000     -0.844490000     -1.093483000
H      -11.325165000     -2.518445000     -2.350677000
H      -10.190626000      0.760870000      0.160669000
C       -4.491984000     -3.120008000     -2.681547000
H       -3.531584000     -3.638213000     -2.614805000
H       -5.299340000     -3.853035000     -2.613400000
H       -4.552336000     -2.612268000     -3.648530000
N        8.703220000     -1.936139000     -1.282207000
O        9.360057000     -2.327800000     -0.318886000
O        9.122381000     -1.823982000     -2.431290000
N      -12.262036000     -0.409791000     -1.024573000
O      -13.092163000     -1.080726000     -1.633745000
O      -12.510947000      0.595554000     -0.362524000
C        4.755153000      3.157013000      2.719455000
N        5.462352000      3.944715000      3.198139000
C        1.502701000     -3.328123000      3.252301000
N        1.314490000     -4.314084000      3.836671000
88
1b_hemilable_ox E = -2099.4987403
Fe       2.008217000     17.105686000      2.679440000
O        0.364868000     16.922154000      3.495697000
O        3.372143000     16.051490000      3.402472000
N        2.410022000     17.301319000      0.567835000
C        2.541473000     19.917263000      3.710950000
C        1.376094000     20.613058000      4.074561000
C        1.400673000     21.327395000      5.276100000
H        0.513202000     21.875586000      5.578550000
C        2.537339000     21.338701000      6.082747000
H        2.535321000     21.897713000      7.013256000
C        3.675529000     20.632754000      5.697834000
H        4.561400000     20.642719000      6.326149000
C        3.700396000     19.902601000      4.505779000
C        0.142614000     20.578148000      3.208643000
H        0.330939000     20.978042000      2.204176000
H       -0.656797000     21.175515000      3.653885000
H       -0.230362000     19.555992000      3.088162000
C        4.926082000     19.135039000      4.077249000
H        4.704104000     18.072310000      3.925688000
H        5.712744000     19.215148000      4.831750000
H        5.333980000     19.516785000      3.132371000
N        2.533721000     19.111509000      2.526158000
C        2.779692000     19.567949000      1.347607000
C        3.103320000     21.003650000      1.057597000
H        3.053912000     21.597707000      1.970189000
H        2.402366000     21.416893000      0.324035000
H        4.111413000     21.090360000      0.636618000
C        2.766164000     18.573894000      0.238394000
C        3.142938000     18.913297000     -1.054927000
H        3.406828000     19.933960000     -1.301532000
C        3.190304000     17.911692000     -2.031755000
H        3.482479000     18.153254000     -3.048523000
C        2.868024000     16.613452000     -1.680752000
H        2.908378000     15.793836000     -2.386049000
C        2.466692000     16.331127000     -0.361236000
C        2.446273000     12.650983000     -0.549266000
C        1.891585000     11.937313000     -1.638505000
C        1.729379000     10.559105000     -1.521654000
H        1.282429000     10.008755000     -2.344794000
C        2.148547000      9.883199000     -0.374124000
H        2.033370000      8.805915000     -0.304282000
C        2.735769000     10.591364000      0.668199000
H        3.090764000     10.063296000      1.549458000
C        2.891817000     11.982400000      0.611988000
C       -0.911405000     16.864599000      3.113505000
C       -1.879321000     16.321084000      3.977000000
C       -1.330203000     17.347614000      1.851764000
C       -3.216604000     16.249174000      3.599938000
H       -1.561234000     15.961729000      4.950538000
C       -2.659189000     17.275685000      1.471504000
H       -0.593243000     17.787058000      1.183250000
C       -3.618055000     16.724536000      2.341097000
H       -3.938292000     15.825590000      4.287857000
H       -2.991095000     17.644092000      0.506443000
C        3.492351000     15.081962000      4.288048000
C        4.776609000     14.539120000      4.553607000
C        2.369045000     14.541560000      4.960116000
C        4.922497000     13.493810000      5.438819000
H        5.631841000     14.958562000      4.034135000
C        2.516805000     13.492823000      5.855065000
H        1.390776000     14.971745000      4.766484000
C        3.795630000     12.955285000      6.099556000
H        5.894473000     13.060970000      5.649749000
H        1.643923000     13.095405000      6.358605000
C        2.108128000     14.927379000      0.008743000
N        2.626751000     14.032270000     -0.744965000
C        1.144721000     14.685458000      1.139872000
H        1.643813000     14.705123000      2.115075000
H        0.334654000     15.420788000      1.138490000
H        0.708339000     13.688396000      1.039738000
O       -4.889903000     16.702385000      1.874013000
O        4.049482000     11.932904000      6.939193000
C        2.967435000     11.342205000      7.656147000
H        2.231682000     10.907123000      6.969684000
H        3.412016000     10.554365000      8.263773000
H        2.478634000     12.077293000      8.305898000
C       -5.909563000     16.169608000      2.710935000
H       -6.835855000     16.255737000      2.142455000
H       -5.720576000     15.114639000      2.945127000
H       -5.997348000     16.741288000      3.643023000
C        1.460981000     12.673956000     -2.880311000
H        0.621417000     13.352439000     -2.682574000
H        2.280559000     13.287671000     -3.273100000
H        1.148733000     11.974605000     -3.660507000
C        3.570553000     12.690123000      1.759326000
H        3.987859000     13.658230000      1.470839000
H        2.879817000     12.865779000      2.593178000
H        4.388130000     12.079673000      2.154734000
105
2b'_hemilable_ox  E = -2409.407107
Fe       1.170130000     16.952172000      2.709524000
O       -0.719355000     16.952339000      2.495263000
O        2.878803000     15.964669000      2.968463000
N        1.742676000     17.060458000      0.484512000
C        1.765127000     19.848542000      3.553062000
C        0.598330000     20.585218000      3.823690000
C        0.575409000     21.364016000      4.986498000
H       -0.316224000     21.941466000      5.213553000
C        1.668714000     21.398188000      5.851275000
H        1.631088000     22.005583000      6.750243000
C        2.809681000     20.651325000      5.560926000
H        3.663120000     20.677999000      6.232628000
C        2.879425000     19.860701000      4.409226000
C       -0.600268000     20.501880000      2.912730000
H       -0.380093000     20.881673000      1.907268000
H       -1.429489000     21.092483000      3.310626000
H       -0.935694000     19.465456000      2.799367000
C        4.107745000     19.049343000      4.083319000
H        3.856106000     18.006033000      3.865632000
H        4.818085000     19.071792000      4.914251000
H        4.623174000     19.441462000      3.196846000
N        1.785447000     18.962744000      2.432466000
C        2.079840000     19.352969000      1.242162000
C        2.450483000     20.772187000      0.907617000
H        2.449653000     21.390922000      1.804774000
H        1.741162000     21.197008000      0.188578000
H        3.445610000     20.813358000      0.452142000
C        2.061514000     18.336422000      0.150503000
C        2.374150000     18.702917000     -1.157455000
H        2.609889000     19.730146000     -1.403558000
C        2.380447000     17.723340000     -2.151994000
H        2.610473000     17.984558000     -3.179905000
C        2.100087000     16.416077000     -1.799693000
H        2.118860000     15.607631000     -2.518257000
C        1.785647000     16.110486000     -0.461048000
C        1.914246000     12.434844000     -0.773064000
C        1.035908000     11.766317000     -1.648205000
C        0.940187000     10.376114000     -1.559249000
H        0.259004000      9.852542000     -2.224697000
C        1.709617000      9.660120000     -0.642824000
H        1.633997000      8.578091000     -0.595374000
C        2.584783000     10.338466000      0.202039000
H        3.196239000      9.783914000      0.909359000
C        2.701512000     11.731692000      0.158233000
C       -1.562911000     16.937401000      1.470908000
C       -2.597231000     15.978626000      1.418396000
C       -1.463689000     17.860555000      0.400651000
C       -3.482885000     15.922841000      0.346267000
H       -2.685956000     15.274677000      2.240493000
C       -2.340058000     17.808281000     -0.667991000
H       -0.687380000     18.615913000      0.432795000
C       -3.358020000     16.836911000     -0.711667000
H       -4.262667000     15.170599000      0.341045000
H       -2.268478000     18.512600000     -1.490727000
C        3.342799000     14.982766000      3.665139000
C        4.753834000     14.731963000      3.688669000
C        2.495278000     14.095181000      4.400843000
C        5.267351000     13.664023000      4.379690000
H        5.396286000     15.403726000      3.129417000
C        3.012701000     13.019673000      5.094826000
H        1.430492000     14.292361000      4.405768000
C        4.406198000     12.787801000      5.089428000
H        6.331870000     13.456193000      4.399297000
H        2.345795000     12.361876000      5.639043000
C        1.523711000     14.669753000     -0.121193000
N        2.058636000     13.832590000     -0.926658000
C        0.649316000     14.306007000      1.045450000
H        1.146027000     14.543562000      1.989437000
H       -0.294845000     14.853385000      1.009125000
H        0.446208000     13.233456000      1.032376000
O       -4.158447000     16.871423000     -1.806903000
O        5.013126000     11.773191000      5.722337000
C        4.225991000     10.832413000      6.456177000
H        3.516669000     10.320339000      5.796838000
H        4.935135000     10.113515000      6.864809000
H        3.688418000     11.327326000      7.272431000
C       -5.218317000     15.928407000     -1.898521000
H       -5.726850000     16.141530000     -2.839187000
H       -4.835688000     14.900040000     -1.914042000
H       -5.924372000     16.041801000     -1.066589000
C        0.216283000     12.553461000     -2.638221000
H       -0.499088000     13.219190000     -2.137698000
H        0.856877000     13.189799000     -3.261158000
H       -0.349533000     11.887948000     -3.295958000
C        3.645049000     12.459600000      1.081453000
H        4.207640000     13.238027000      0.554753000
H        3.109244000     12.951919000      1.901613000
H        4.360543000     11.766490000      1.533434000
C       -0.668105000     15.501608000      6.360220000
C       -0.406224000     16.758900000      5.556557000
C        0.615048000     17.737373000      5.967835000
C        1.456401000     17.515050000      7.197979000
C        1.487818000     16.040611000      7.623947000
C        0.064436000     15.475678000      7.714339000
O        0.892190000     16.805228000      4.879807000
H       -1.749127000     15.410722000      6.516006000
H       -1.198500000     17.094796000      4.893440000
H        0.503795000     18.763234000      5.633405000
H        2.465776000     17.899375000      7.008840000
H        1.031295000     18.131636000      8.001923000
H        2.077318000     15.462033000      6.903048000
H        1.989863000     15.953352000      8.593411000
H        0.078575000     14.451542000      8.103035000
H       -0.504006000     16.074733000      8.438289000
H       -0.377023000     14.640313000      5.745122000
105
TS3b'_hemilable_ox  E= -2409.3602573 Imaginary frequency =359.99i
Fe       1.478013000     16.930378000      2.731199000
O       -0.415948000     16.606930000      2.766523000
O        3.077089000     15.917280000      2.875745000
N        1.946184000     17.041197000      0.440941000
C        1.819198000     19.871215000      3.456195000
C        0.650139000     20.635141000      3.616147000
C        0.555730000     21.453223000      4.748110000
H       -0.338032000     22.054052000      4.887884000
C        1.581771000     21.496795000      5.689901000
H        1.490868000     22.135027000      6.563233000
C        2.724563000     20.719079000      5.510296000
H        3.524869000     20.751641000      6.243978000
C        2.865756000     19.889396000      4.393596000
C       -0.484015000     20.551305000      2.626011000
H       -0.194231000     20.904422000      1.631042000
H       -1.327412000     21.162601000      2.952556000
H       -0.837323000     19.523825000      2.505938000
C        4.088020000     19.028804000      4.208342000
H        3.824154000     17.966586000      4.243041000
H        4.820740000     19.226184000      4.995526000
H        4.574712000     19.210724000      3.242912000
N        1.915687000     18.961234000      2.354017000
C        2.237183000     19.344500000      1.166655000
C        2.580617000     20.767885000      0.824822000
H        2.495131000     21.407344000      1.702453000
H        1.917431000     21.149502000      0.041043000
H        3.607096000     20.829078000      0.447064000
C        2.297954000     18.309548000      0.101260000
C        2.728651000     18.648939000     -1.179005000
H        2.988322000     19.670840000     -1.422503000
C        2.828677000     17.647251000     -2.145637000
H        3.155469000     17.883297000     -3.153112000
C        2.510400000     16.351362000     -1.789325000
H        2.587625000     15.525752000     -2.483572000
C        2.070094000     16.069591000     -0.479102000
C        2.057126000     12.398957000     -0.883721000
C        1.328363000     11.797359000     -1.932708000
C        1.158324000     10.413331000     -1.918256000
H        0.584955000      9.945259000     -2.713711000
C        1.725315000      9.631392000     -0.911469000
H        1.599237000      8.553093000     -0.922855000
C        2.469386000     10.237922000      0.095881000
H        2.931549000      9.630268000      0.869632000
C        2.645787000     11.626079000      0.136512000
C       -1.434184000     16.688299000      1.891322000
C       -2.575493000     15.890983000      2.076634000
C       -1.405129000     17.562742000      0.781260000
C       -3.659883000     15.963557000      1.201927000
H       -2.598684000     15.197032000      2.914200000
C       -2.475499000     17.631831000     -0.097486000
H       -0.528455000     18.179829000      0.615984000
C       -3.617674000     16.837761000      0.105753000
H       -4.524495000     15.333788000      1.380085000
H       -2.457563000     18.301443000     -0.953628000
C        3.541429000     14.910089000      3.568735000
C        4.904437000     14.525523000      3.426679000
C        2.723715000     14.176488000      4.467943000
C        5.415061000     13.475331000      4.156359000
H        5.525884000     15.080220000      2.729423000
C        3.239317000     13.127027000      5.211499000
H        1.689811000     14.477207000      4.580285000
C        4.592517000     12.766935000      5.064240000
H        6.453585000     13.172542000      4.063359000
H        2.597190000     12.594364000      5.902024000
C        1.744799000     14.635668000     -0.161854000
N        2.259976000     13.791439000     -0.974136000
C        0.812728000     14.297440000      0.964516000
H        1.297872000     14.436157000      1.934740000
H       -0.076313000     14.929534000      0.933896000
H        0.512779000     13.250165000      0.888335000
O       -4.613330000     16.988070000     -0.807935000
O        5.195741000     11.767957000      5.738397000
C        4.462446000     11.072405000      6.744281000
H        3.605167000     10.542335000      6.314805000
H        5.158513000     10.352733000      7.174347000
H        4.119008000     11.762605000      7.522958000
C       -5.798757000     16.222841000     -0.637676000
H       -6.455969000     16.498931000     -1.461655000
H       -5.591518000     15.147227000     -0.684135000
H       -6.290556000     16.456813000      0.313960000
C        0.737114000     12.651196000     -3.024611000
H       -0.027422000     13.337547000     -2.638512000
H        1.508704000     13.271040000     -3.497704000
H        0.272402000     12.032509000     -3.797263000
C        3.469545000     12.255391000      1.231056000
H        4.023531000     13.128478000      0.875328000
H        2.849616000     12.589081000      2.071337000
H        4.191710000     11.539561000      1.632669000
C       -0.992503000     15.621006000      5.531788000
C       -0.708343000     17.011423000      5.091263000
C        0.487781000     17.712454000      5.594577000
C        0.847812000     17.435794000      7.052026000
C        0.739300000     15.942356000      7.383297000
C       -0.653462000     15.407656000      7.027502000
O        1.347733000     17.028930000      4.705798000
H       -2.032557000     15.365281000      5.308335000
H       -1.441133000     17.536484000      4.492959000
H        0.457032000     18.786566000      5.400024000
H        1.870102000     17.809560000      7.210548000
H        0.179075000     18.025642000      7.701586000
H        1.508143000     15.394438000      6.825905000
H        0.935052000     15.781190000      8.448492000
H       -0.736621000     14.337751000      7.252098000
H       -1.409565000     15.917891000      7.640603000
H       -0.379701000     14.949663000      4.919227000
105
4b'_hemilable_ox E = -2409.4338267
Fe       1.752969000     16.712365000      2.745998000
O       -0.731452000     17.025802000      2.872953000
O        3.567212000     15.896594000      2.649680000
N        1.971124000     16.926498000      0.560188000
C        1.884031000     19.658306000      3.590749000
C        0.724796000     20.455915000      3.677078000
C        0.528884000     21.195957000      4.848749000
H       -0.362691000     21.810475000      4.935345000
C        1.449283000     21.152316000      5.892166000
H        1.281078000     21.738177000      6.790528000
C        2.584306000     20.351074000      5.782990000
H        3.304061000     20.314354000      6.595825000
C        2.815502000     19.577970000      4.642988000
C       -0.302874000     20.505691000      2.574080000
H       -0.009112000     21.191019000      1.768955000
H       -1.259488000     20.864545000      2.963209000
H       -0.473171000     19.524013000      2.128537000
C        4.014764000     18.668085000      4.567682000
H        3.722331000     17.642705000      4.819071000
H        4.782560000     18.984625000      5.279347000
H        4.460656000     18.642510000      3.569157000
N        2.068489000     18.796480000      2.467543000
C        2.315675000     19.214715000      1.275370000
C        2.586584000     20.647058000      0.915783000
H        2.550364000     21.279295000      1.802652000
H        1.856188000     21.013242000      0.186014000
H        3.580263000     20.739471000      0.463174000
C        2.366416000     18.176112000      0.208438000
C        2.794923000     18.465404000     -1.084071000
H        3.088424000     19.471448000     -1.355610000
C        2.849575000     17.433590000     -2.026242000
H        3.180587000     17.636338000     -3.039709000
C        2.481894000     16.153513000     -1.648305000
H        2.516962000     15.312177000     -2.328169000
C        2.038372000     15.927912000     -0.333885000
C        1.711011000     12.251917000     -0.433991000
C        0.863817000     11.576670000     -1.340364000
C        0.617720000     10.219591000     -1.137470000
H       -0.047868000      9.697341000     -1.819164000
C        1.223964000      9.529704000     -0.086691000
H        1.036047000      8.469031000      0.048634000
C        2.086486000     10.201418000      0.773654000
H        2.580670000      9.660811000      1.576820000
C        2.343467000     11.569914000      0.626609000
C       -1.744566000     17.146725000      1.933939000
C       -3.101848000     16.997538000      2.212012000
C       -1.345167000     17.467653000      0.629890000
C       -4.051626000     17.161451000      1.196686000
H       -3.449826000     16.752001000      3.206941000
C       -2.284495000     17.630402000     -0.376761000
H       -0.292211000     17.594022000      0.418198000
C       -3.652427000     17.476895000     -0.104711000
H       -5.098918000     17.036530000      1.442992000
H       -1.981494000     17.880874000     -1.388095000
C        4.282894000     15.121354000      3.394560000
C        5.531497000     14.621594000      2.897800000
C        3.864735000     14.726574000      4.706146000
C        6.299385000     13.778117000      3.658365000
H        5.842992000     14.927649000      1.904495000
C        4.639883000     13.874831000      5.465734000
H        2.920228000     15.119450000      5.071698000
C        5.864641000     13.389289000      4.952588000
H        7.246022000     13.387211000      3.301001000
H        4.303357000     13.583136000      6.453465000
C        1.631269000     14.552615000      0.085882000
N        1.976592000     13.609390000     -0.706277000
C        0.826403000     14.385229000      1.347343000
H        1.469643000     14.408606000      2.237926000
H        0.057243000     15.156509000      1.433255000
H        0.338520000     13.407818000      1.352584000
O       -4.492168000     17.653485000     -1.159405000
O        6.687825000     12.558196000      5.605713000
C        6.342473000     12.115049000      6.921107000
H        5.402438000     11.553024000      6.908113000
H        7.157828000     11.463221000      7.232555000
H        6.262373000     12.963637000      7.608819000
C       -5.887550000     17.516090000     -0.930848000
H       -6.367691000     17.698340000     -1.892856000
H       -6.138139000     16.505349000     -0.583927000
H       -6.246887000     18.250778000     -0.198892000
C        0.225124000     12.332085000     -2.476788000
H       -0.501178000     13.072043000     -2.116522000
H        0.978624000     12.883467000     -3.051706000
H       -0.298582000     11.651673000     -3.153649000
C        3.310529000     12.255174000      1.561243000
H        3.801241000     13.111067000      1.091164000
H        2.816613000     12.622709000      2.470659000
H        4.090119000     11.559442000      1.885822000
C       -1.344505000     15.096880000      4.275141000
C       -1.064903000     16.598330000      4.220963000
C        0.147268000     16.984909000      5.076581000
C       -0.041039000     16.501339000      6.520012000
C       -0.336358000     14.998792000      6.590048000
C       -1.553927000     14.642601000      5.727403000
O        1.309056000     16.428886000      4.511154000
H       -2.207710000     14.841100000      3.652973000
H       -1.932496000     17.175708000      4.560311000
H        0.226555000     18.082162000      5.075532000
H        0.865316000     16.754185000      7.081027000
H       -0.868617000     17.063467000      6.975476000
H        0.537840000     14.442388000      6.227734000
H       -0.502859000     14.695098000      7.629703000
H       -1.744471000     13.563830000      5.751053000
H       -2.450410000     15.127750000      6.139954000
H       -0.476219000     14.575929000      3.857623000
105
2b_hemilable_ox  E= -2409.4108419
Fe       2.113652000     16.133150000      2.992413000
O        0.326645000     15.702749000      3.278420000
O        2.936669000     15.733204000      4.789651000
N        2.146252000     17.056955000      0.925507000
C        2.683238000     18.733875000      4.670314000
C        1.545556000     18.950018000      5.464754000
C        1.741701000     19.345466000      6.792664000
H        0.870873000     19.519322000      7.418239000
C        3.020919000     19.518029000      7.313524000
H        3.152009000     19.823598000      8.346885000
C        4.133206000     19.295120000      6.504599000
H        5.134135000     19.426124000      6.906224000
C        3.985844000     18.895118000      5.173678000
C        0.160460000     18.765344000      4.905376000
H       -0.028901000     19.428892000      4.053277000
H       -0.595480000     18.979535000      5.665316000
H        0.007166000     17.743431000      4.549180000
C        5.191495000     18.615259000      4.313978000
H        5.183208000     17.579734000      3.956655000
H        6.114834000     18.769325000      4.878385000
H        5.235748000     19.263376000      3.430069000
N        2.522665000     18.236404000      3.335502000
C        2.563557000     19.011979000      2.308657000
C        2.715164000     20.505614000      2.393572000
H        2.646683000     20.838861000      3.428977000
H        1.938478000     21.003139000      1.803703000
H        3.685663000     20.821146000      1.992987000
C        2.474719000     18.372995000      0.963673000
C        2.759737000     19.095521000     -0.193350000
H        3.002547000     20.149217000     -0.141485000
C        2.749194000     18.434139000     -1.423615000
H        2.981755000     18.971532000     -2.337392000
C        2.436371000     17.084799000     -1.454820000
H        2.422359000     16.521218000     -2.379255000
C        2.115602000     16.423246000     -0.256292000
C        2.353555000     12.881512000     -1.265674000
C        2.424803000     12.514841000     -2.631305000
C        2.303830000     11.171040000     -2.976427000
H        2.338730000     10.889754000     -4.025284000
C        2.155144000     10.190726000     -1.993990000
H        2.077980000      9.144645000     -2.274222000
C        2.126507000     10.558930000     -0.654240000
H        2.032878000      9.796173000      0.114569000
C        2.216919000     11.900709000     -0.258963000
C       -0.872943000     16.028249000      2.756769000
C       -1.957044000     15.156292000      2.917092000
C       -1.078827000     17.218059000      2.032017000
C       -3.207412000     15.445600000      2.366512000
H       -1.803476000     14.233531000      3.469024000
C       -2.319446000     17.511489000      1.481634000
H       -0.251634000     17.907263000      1.902424000
C       -3.396639000     16.627330000      1.640340000
H       -4.020324000     14.743088000      2.507309000
H       -2.482849000     18.427408000      0.922217000
C        2.504631000     15.735031000      6.002441000
C        3.425573000     15.927292000      7.085428000
C        1.114580000     15.572312000      6.313598000
C        2.979211000     15.992472000      8.378327000
H        4.475719000     16.049689000      6.844723000
C        0.670994000     15.634070000      7.616320000
H        0.432715000     15.413589000      5.484754000
C        1.595576000     15.854462000      8.663705000
H        3.655557000     16.157191000      9.210147000
H       -0.384653000     15.515618000      7.829232000
C        1.720087000     14.976003000     -0.341728000
N        2.543243000     14.254101000     -1.001197000
C        0.378864000     14.570730000      0.200248000
H        0.415476000     14.412368000      1.281032000
H       -0.361187000     15.356600000      0.026267000
H        0.053991000     13.642052000     -0.274596000
O       -4.569885000     17.007711000      1.057175000
O        1.268441000     15.946689000      9.959817000
C       -0.100645000     15.811143000     10.351039000
H       -0.487461000     14.823869000     10.077321000
H       -0.106866000     15.922517000     11.434691000
H       -0.715304000     16.593990000      9.893728000
C       -5.687746000     16.145830000      1.193628000
H       -6.508328000     16.631023000      0.663236000
H       -5.494868000     15.162775000      0.743873000
H       -5.965206000     16.011074000      2.247456000
C        2.603449000     13.575791000     -3.686765000
H        1.719793000     14.222874000     -3.764561000
H        3.453910000     14.224546000     -3.447141000
H        2.772101000     13.125832000     -4.669012000
C        2.203804000     12.224215000      1.216163000
H        2.682362000     13.178480000      1.439670000
H        1.180369000     12.266101000      1.610310000
H        2.728057000     11.443167000      1.777454000
C        5.598849000     13.423424000      2.827464000
C        5.081546000     14.846507000      2.881332000
C        5.044805000     15.692928000      1.673237000
C        5.542098000     15.184310000      0.344385000
C        5.674081000     13.655413000      0.295736000
C        6.385792000     13.119374000      1.541540000
O        3.813857000     15.084354000      2.177685000
H        6.227423000     13.250934000      3.708178000
H        5.075126000     15.331753000      3.851826000
H        5.049728000     16.773696000      1.808038000
H        4.879475000     15.534272000     -0.453651000
H        6.524449000     15.650720000      0.182975000
H        4.682902000     13.204337000      0.204456000
H        6.225801000     13.376625000     -0.607882000
H        6.541628000     12.038888000      1.458413000
H        7.382399000     13.576365000      1.612959000
H        4.738464000     12.750479000      2.921631000
105
TS3b_hemilable_ox  E = -2409.3576185 Imaginary frequency = 349.28i
Fe       2.821938000     16.650840000      2.763598000
O        0.932037000     16.498085000      2.778702000
O        3.126370000     15.993782000      4.518300000
N        2.810336000     17.198519000      0.549730000
C        2.485004000     19.414593000      4.000349000
C        1.159801000     19.827484000      4.234742000
C        0.858369000     20.365886000      5.490539000
H       -0.160989000     20.682941000      5.691902000
C        1.837673000     20.505052000      6.470488000
H        1.584387000     20.932004000      7.435980000
C        3.145342000     20.098547000      6.208170000
H        3.913870000     20.210988000      6.967638000
C        3.488306000     19.534562000      4.976693000
C        0.091944000     19.717258000      3.175101000
H        0.118553000     20.576472000      2.491533000
H       -0.901103000     19.700763000      3.632153000
H        0.205241000     18.811192000      2.578311000
C        4.885259000     19.041904000      4.711043000
H        4.889942000     17.947618000      4.696551000
H        5.573381000     19.377476000      5.491439000
H        5.270205000     19.383843000      3.744209000
N        2.793713000     18.752052000      2.770646000
C        2.911519000     19.366556000      1.645206000
C        2.908139000     20.864207000      1.514793000
H        2.810492000     21.333747000      2.493528000
H        2.082567000     21.198126000      0.876994000
H        3.840854000     21.208703000      1.054357000
C        3.015752000     18.533148000      0.414851000
C        3.250545000     19.117818000     -0.828948000
H        3.418961000     20.183667000     -0.915016000
C        3.261482000     18.308107000     -1.965849000
H        3.451152000     18.737744000     -2.944224000
C        3.010680000     16.954288000     -1.826139000
H        2.972161000     16.281129000     -2.672572000
C        2.782189000     16.420772000     -0.544052000
C        1.870348000     12.997902000     -1.602368000
C        0.518899000     12.629865000     -1.730792000
C        0.212486000     11.274004000     -1.872126000
H       -0.828335000     10.978683000     -1.970098000
C        1.217011000     10.308451000     -1.897255000
H        0.962679000      9.259724000     -2.015816000
C        2.550389000     10.695992000     -1.783423000
H        3.338285000      9.948156000     -1.815620000
C        2.902422000     12.041075000     -1.635760000
C       -0.321817000     16.163419000      2.676101000
C       -1.100704000     15.909746000      3.836182000
C       -0.941566000     16.066697000      1.397367000
C       -2.436529000     15.562922000      3.725043000
H       -0.622499000     15.992843000      4.805282000
C       -2.269273000     15.718884000      1.289819000
H       -0.343583000     16.274746000      0.515728000
C       -3.033723000     15.462123000      2.451766000
H       -3.012198000     15.369805000      4.622226000
H       -2.759592000     15.636884000      0.325614000
C        2.222827000     15.606754000      5.439916000
C        1.643298000     14.324292000      5.379013000
C        1.832952000     16.475264000      6.468202000
C        0.710603000     13.923852000      6.323597000
H        1.925593000     13.657639000      4.569306000
C        0.888171000     16.079389000      7.416891000
H        2.264999000     17.469726000      6.508127000
C        0.324621000     14.797340000      7.353654000
H        0.256779000     12.938877000      6.284139000
H        0.603380000     16.774575000      8.198060000
C        2.461688000     14.955831000     -0.429709000
N        2.189846000     14.375589000     -1.536751000
C        2.467178000     14.283376000      0.915832000
H        3.418021000     14.474303000      1.422005000
H        1.653242000     14.663929000      1.541426000
H        2.324016000     13.208383000      0.796684000
O       -4.321372000     15.134349000      2.232363000
O       -0.599385000     14.309652000      8.228210000
C       -0.962841000     15.120496000      9.335271000
H       -1.445525000     16.052540000      9.011086000
H       -1.670848000     14.531062000      9.919342000
H       -0.090785000     15.363327000      9.956355000
C       -5.168319000     14.868864000      3.349319000
H       -6.145812000     14.633721000      2.927725000
H       -4.799928000     14.013450000      3.927642000
H       -5.248400000     15.748616000      3.998460000
C       -0.559263000     13.682431000     -1.694166000
H       -0.699929000     14.078728000     -0.680137000
H       -0.303151000     14.531440000     -2.338693000
H       -1.518348000     13.272293000     -2.024125000
C        4.346119000     12.463374000     -1.526493000
H        4.581799000     13.268405000     -2.231608000
H        4.589911000     12.838067000     -0.524205000
H        5.014174000     11.622495000     -1.732574000
C        5.114555000     13.736181000      3.992645000
C        5.369459000     15.193529000      4.102155000
C        5.919745000     15.947041000      2.953458000
C        6.955052000     15.187897000      2.123767000
C        6.541219000     13.731905000      1.883825000
C        6.243817000     13.022325000      3.208860000
O        4.673770000     16.040929000      2.304779000
H        4.961654000     13.310000000      4.988681000
H        5.222603000     15.683586000      5.054520000
H        6.306788000     16.932141000      3.244433000
H        7.081755000     15.728224000      1.178160000
H        7.919585000     15.220646000      2.649582000
H        5.652584000     13.707254000      1.242580000
H        7.335450000     13.202711000      1.346676000
H        5.946860000     11.981811000      3.042160000
H        7.151275000     12.997749000      3.825645000
H        4.168892000     13.594109000      3.455782000
105
4b_hemilable_ox  E = -2409.4352358
Fe       2.581196000     16.546134000      2.110317000
O        0.622506000     16.184347000      2.328195000
O        2.825469000     15.540424000      4.343685000
N        2.954440000     17.191019000     -0.017601000
C        1.732143000     19.362837000      3.232862000
C        0.403580000     19.786445000      3.034245000
C       -0.278089000     20.335284000      4.125432000
H       -1.305214000     20.662023000      3.990902000
C        0.332986000     20.449242000      5.372482000
H       -0.211760000     20.878639000      6.207850000
C        1.646735000     20.014483000      5.545088000
H        2.128401000     20.107538000      6.514474000
C        2.368835000     19.463740000      4.481489000
C       -0.284971000     19.601221000      1.705130000
H        0.114445000     20.270948000      0.933716000
H       -1.353761000     19.811621000      1.795010000
H       -0.165472000     18.575366000      1.340151000
C        3.783620000     18.980860000      4.658110000
H        3.844422000     17.898706000      4.503684000
H        4.150068000     19.204844000      5.663921000
H        4.467749000     19.444629000      3.938589000
N        2.401469000     18.691586000      2.167749000
C        2.857829000     19.315955000      1.136589000
C        2.920625000     20.814255000      1.025276000
H        2.467700000     21.289174000      1.895302000
H        2.413384000     21.161246000      0.119192000
H        3.965487000     21.139576000      0.959858000
C        3.329899000     18.493513000     -0.010779000
C        4.085714000     19.052436000     -1.038412000
H        4.375792000     20.095250000     -1.009474000
C        4.474750000     18.239334000     -2.105803000
H        5.074717000     18.644707000     -2.914208000
C        4.073484000     16.915720000     -2.120395000
H        4.322647000     16.242037000     -2.929822000
C        3.301122000     16.413487000     -1.055549000
C        2.752066000     13.024470000     -2.432946000
C        1.833503000     12.795986000     -3.480081000
C        1.496617000     11.480199000     -3.797335000
H        0.779280000     11.297752000     -4.592948000
C        2.078069000     10.407589000     -3.120907000
H        1.818817000      9.388135000     -3.389782000
C        3.006933000     10.649877000     -2.113247000
H        3.479170000      9.816922000     -1.598840000
C        3.358239000     11.953871000     -1.744961000
C       -0.336548000     16.108608000      3.177375000
C       -0.373597000     16.907333000      4.370867000
C       -1.419497000     15.191292000      2.944826000
C       -1.393960000     16.776210000      5.282661000
H        0.434586000     17.600055000      4.551888000
C       -2.430076000     15.059296000      3.856968000
H       -1.395247000     14.600226000      2.035413000
C       -2.426563000     15.838117000      5.048458000
H       -1.382885000     17.376165000      6.183139000
H       -3.247338000     14.361071000      3.710977000
C        1.985020000     15.290236000      5.413841000
C        1.032581000     14.264691000      5.362711000
C        2.062064000     16.114306000      6.535213000
C        0.160194000     14.077555000      6.425628000
H        0.967040000     13.639786000      4.479901000
C        1.186231000     15.934305000      7.605562000
H        2.802330000     16.906644000      6.559095000
C        0.227657000     14.913710000      7.550824000
H       -0.589999000     13.294439000      6.405184000
H        1.258065000     16.587824000      8.466476000
C        2.830271000     14.990906000     -1.112723000
N        3.117863000     14.364973000     -2.191715000
C        2.043387000     14.429968000      0.037851000
H        2.698558000     14.322830000      0.911474000
H        1.210002000     15.082672000      0.310411000
H        1.651790000     13.444011000     -0.219122000
O       -3.446839000     15.604737000      5.876935000
O       -0.690297000     14.670239000      8.529447000
C       -0.541292000     15.348458000      9.772451000
H       -0.698495000     16.429529000      9.662447000
H       -1.307246000     14.936799000     10.430376000
H        0.449885000     15.167870000     10.204329000
C       -3.484361000     16.255424000      7.154031000
H       -4.401931000     15.907885000      7.627238000
H       -2.617593000     15.955031000      7.748857000
H       -3.519704000     17.343251000      7.034855000
C        1.222913000     13.963863000     -4.210483000
H        0.548421000     14.540354000     -3.563668000
H        1.998372000     14.659020000     -4.552987000
H        0.647576000     13.627016000     -5.077242000
C        4.378914000     12.185385000     -0.658914000
H        5.006224000     13.057978000     -0.866257000
H        3.904820000     12.352951000      0.316534000
H        5.033392000     11.315467000     -0.551775000
C        3.782394000     13.333696000      3.773250000
C        4.057481000     14.746994000      4.280727000
C        4.977427000     15.550590000      3.351456000
C        6.269312000     14.773311000      3.063896000
C        5.980579000     13.375199000      2.512986000
C        5.093359000     12.585518000      3.482211000
O        4.291166000     15.854795000      2.170290000
H        3.182958000     12.783154000      4.505771000
H        4.480342000     14.716084000      5.292768000
H        5.249737000     16.480531000      3.878935000
H        6.866498000     15.360463000      2.357860000
H        6.850055000     14.695420000      3.994439000
H        5.473235000     13.475462000      1.547827000
H        6.917614000     12.837079000      2.331107000
H        4.862211000     11.593036000      3.078749000
H        5.636523000     12.420862000      4.423688000
H        3.188729000     13.405359000      2.854152000
193
TS2b_bimetallic_ox E = -4485.796997 Imaginary frequency =353.19i
Fe       3.159277000      0.005781000     -0.550821000
O        4.450307000     -0.201622000      0.806215000
O        1.879762000      0.668637000      0.637578000
O        9.779941000     -1.754889000      0.303000000
O        1.830208000      3.484353000      5.435630000
N        4.489986000     -0.855344000     -1.745255000
N        2.965997000     -2.520315000     -0.242837000
N        3.872811000      1.611318000     -1.445731000
C        4.852691000     -2.155703000     -1.642303000
C        5.985481000     -2.621210000     -2.317855000
H        6.280185000     -3.655146000     -2.223180000
C        6.740121000     -1.744717000     -3.093706000
H        7.619634000     -2.098255000     -3.615140000
C        6.369885000     -0.402575000     -3.167173000
H        6.959826000      0.306888000     -3.729373000
C        5.252113000      0.018180000     -2.454004000
C        4.832114000      1.417775000     -2.304167000
C        5.549554000      2.498908000     -3.057185000
H        5.119358000      3.474674000     -2.832629000
H        5.497093000      2.318160000     -4.136250000
H        6.606498000      2.502570000     -2.762577000
C        3.253888000      2.907455000     -1.279450000
C        2.444631000      3.401010000     -2.323925000
C        1.849452000      4.652583000     -2.154972000
H        1.236506000      5.055474000     -2.953087000
C        2.050276000      5.387528000     -0.983649000
H        1.590099000      6.362549000     -0.873800000
C        2.855177000      4.878763000      0.031634000
H        3.023920000      5.450054000      0.936373000
C        3.484932000      3.634411000     -0.104279000
C        2.262353000      2.617909000     -3.609488000
H        3.137183000      2.726178000     -4.262091000
H        1.399859000      2.998292000     -4.164718000
H        2.115641000      1.559669000     -3.382413000
C        4.470154000      3.154156000      0.937075000
H        5.474584000      3.525381000      0.689380000
H        4.508718000      2.066363000      0.990827000
H        4.198588000      3.534239000      1.924010000
C        4.016628000     -3.035962000     -0.788594000
C        4.471782000     -4.462360000     -0.603482000
H        3.823338000     -4.969372000      0.112090000
H        5.498542000     -4.471150000     -0.222082000
H        4.445420000     -5.011092000     -1.551593000
C        2.016185000     -3.324711000      0.484525000
C        1.909284000     -3.184061000      1.881544000
C        0.873976000     -3.844656000      2.548002000
H        0.786896000     -3.729513000      3.621788000
C       -0.028641000     -4.647195000      1.853174000
H       -0.831891000     -5.146327000      2.381107000
C        0.131632000     -4.837416000      0.483612000
H       -0.527502000     -5.510726000     -0.052520000
C        1.156377000     -4.193710000     -0.221219000
C        2.953221000     -2.413464000      2.652694000
H        3.766401000     -3.094461000      2.940165000
H        2.542613000     -1.992873000      3.573803000
H        3.380270000     -1.613728000      2.049306000
C        1.344195000     -4.496538000     -1.694140000
H        1.851999000     -3.685465000     -2.216142000
H        0.378894000     -4.666173000     -2.178070000
H        1.943400000     -5.407137000     -1.816987000
C        1.929076000      1.387661000      1.790526000
C        2.816027000      1.101530000      2.852551000
H        3.563055000      0.342227000      2.705689000
C        2.764077000      1.817877000      4.031801000
H        3.433596000      1.598200000      4.852916000
C        1.838198000      2.860606000      4.197584000
C        0.974126000      3.175667000      3.147449000
H        0.232006000      3.952336000      3.254603000
C        1.015213000      2.443004000      1.968726000
H        0.310110000      2.652548000      1.181459000
C        1.111773000      4.756112000      5.549460000
H        1.456590000      5.470583000      4.793807000
H        1.344847000      5.124496000      6.547497000
H        0.028848000      4.616856000      5.450264000
C        5.772655000     -0.567832000      0.719686000
C        6.172878000     -1.831665000      1.182555000
H        5.437326000     -2.470685000      1.647127000
C        7.494145000     -2.258053000      1.073972000
H        7.768588000     -3.229541000      1.462508000
C        8.453927000     -1.429071000      0.483943000
C        8.067212000     -0.152206000      0.041975000
H        8.834487000      0.488630000     -0.373044000
C        6.754917000      0.271632000      0.158317000
H        6.476066000      1.268761000     -0.153588000
C       10.261597000     -3.014621000      0.873228000
H       10.101044000     -3.045491000      1.956824000
H       11.328401000     -3.032578000      0.655343000
H        9.772560000     -3.878165000      0.406364000
C       -0.702525000      1.141138000     -2.486690000
C       -0.043929000      0.282127000     -1.456270000
C        0.633034000     -0.976273000     -1.843864000
C        0.350735000     -1.581597000     -3.210822000
C       -0.038350000     -0.524842000     -4.260778000
C       -1.185374000      0.339459000     -3.709140000
O        1.803810000     -0.052902000     -1.970607000
H       -1.533672000      1.656908000     -2.006724000
H        0.235040000      0.666455000     -0.485589000
H        0.754227000     -1.705861000     -1.050656000
H        1.255619000     -2.111499000     -3.524089000
H       -0.454602000     -2.310529000     -3.115511000
H        0.825847000      0.106317000     -4.486892000
H       -0.343385000     -1.026454000     -5.184995000
H       -1.568198000      1.026905000     -4.471239000
H       -2.006676000     -0.314381000     -3.396786000
H        0.014179000      1.908141000     -2.792410000
Fe      -3.837043000      0.395474000     -0.906134000
O       -4.984870000      0.042784000      0.534272000
O       -1.946156000     -0.166295000     -0.314058000
O       -5.826536000     -4.105913000      4.101778000
O       -0.097528000      0.641117000      4.839346000
N       -4.316451000      1.146629000     -2.826724000
N       -3.656253000      2.724964000     -0.821815000
N       -4.435798000     -1.342699000     -2.060624000
C       -4.241636000      2.464381000     -3.099132000
C       -4.486055000      2.939523000     -4.388396000
H       -4.425986000      3.995835000     -4.606231000
C       -4.824666000      2.023034000     -5.388503000
H       -5.019162000      2.368496000     -6.395664000
C       -4.934035000      0.666366000     -5.080977000
H       -5.222165000     -0.050191000     -5.836445000
C       -4.673991000      0.250717000     -3.772517000
C       -4.825957000     -1.140032000     -3.279572000
C       -5.450150000     -2.166767000     -4.182560000
H       -5.491968000     -3.132504000     -3.677064000
H       -4.862807000     -2.270862000     -5.102823000
H       -6.468058000     -1.868519000     -4.460225000
C       -4.720079000     -2.579014000     -1.371416000
C       -3.664368000     -3.462638000     -1.113648000
C       -3.931068000     -4.630113000     -0.396807000
H       -3.122979000     -5.326379000     -0.204647000
C       -5.214657000     -4.888863000      0.081256000
H       -5.412260000     -5.791155000      0.647130000
C       -6.245940000     -3.982166000     -0.156603000
H       -7.235208000     -4.166538000      0.243258000
C       -6.021149000     -2.814625000     -0.891454000
C       -2.283187000     -3.118215000     -1.605291000
H       -1.554945000     -3.847057000     -1.249850000
H       -1.993786000     -2.128281000     -1.233122000
H       -2.259217000     -3.100174000     -2.701448000
C       -7.126204000     -1.802651000     -1.109726000
H       -6.792761000     -0.817662000     -0.768082000
H       -8.012402000     -2.088119000     -0.539036000
H       -7.410935000     -1.734435000     -2.166167000
C       -3.937666000      3.332318000     -1.928881000
C       -4.036572000      4.822829000     -2.110177000
H       -3.856937000      5.331023000     -1.162464000
H       -5.035484000      5.090151000     -2.474147000
H       -3.301845000      5.171945000     -2.845628000
C       -3.393165000      3.488766000      0.382891000
C       -4.404694000      3.568748000      1.356740000
C       -4.110679000      4.218550000      2.561739000
H       -4.881825000      4.283568000      3.320095000
C       -2.863339000      4.803447000      2.776715000
H       -2.661472000      5.322703000      3.705997000
C       -1.891611000      4.750210000      1.779270000
H       -0.932663000      5.234593000      1.919365000
C       -2.135275000      4.082998000      0.575003000
C       -5.776466000      2.987977000      1.097643000
H       -6.232376000      3.450315000      0.212961000
H       -6.431694000      3.172979000      1.952725000
H       -5.707617000      1.908089000      0.925610000
C       -1.054719000      3.998395000     -0.476727000
H       -0.761840000      2.960609000     -0.647413000
H       -0.163340000      4.541119000     -0.164151000
H       -1.380138000      4.414768000     -1.436703000
C       -1.586266000     -0.024459000      0.993748000
C       -0.520111000     -0.780295000      1.534856000
H       -0.034565000     -1.530982000      0.932743000
C       -0.079657000     -0.541733000      2.815759000
H        0.762646000     -1.071581000      3.225266000
C       -0.685011000      0.440454000      3.626666000
C       -1.818113000      1.115367000      3.140882000
H       -2.354995000      1.829428000      3.747528000
C       -2.256883000      0.879069000      1.855283000
H       -3.136049000      1.391742000      1.506520000
C       -0.643961000      1.632638000      5.779316000
H       -1.069470000      2.488143000      5.249110000
H        0.212992000      1.964391000      6.361642000
H       -1.404317000      1.160001000      6.406848000
C       -5.123547000     -0.949354000      1.444464000
C       -4.106034000     -1.896920000      1.676432000
H       -3.185011000     -1.820190000      1.123889000
C       -4.295142000     -2.944275000      2.563318000
H       -3.501964000     -3.666057000      2.695416000
C       -5.511544000     -3.080314000      3.242180000
C       -6.524491000     -2.119179000      3.042382000
H       -7.449919000     -2.241980000      3.588776000
C       -6.333766000     -1.072959000      2.165460000
H       -7.112153000     -0.340770000      1.995927000
C       -4.847090000     -5.175508000      4.290501000
H       -4.614661000     -5.665749000      3.337691000
H       -5.327693000     -5.881072000      4.966518000
H       -3.924161000     -4.794123000      4.741732000
