18
CL E = -384.9918021
C        1.857771000      0.676585000     -0.043519000
C        1.644124000     -0.797461000     -0.386609000
C        0.549986000     -1.479592000      0.426885000
C        0.623605000      1.557472000     -0.235391000
C       -0.589067000      1.131685000      0.610998000
C       -1.367125000     -0.025678000      0.012859000
H        2.184027000      0.750678000      1.004834000
H        1.396848000     -0.917379000     -1.449660000
H        0.615629000     -1.206576000      1.489710000
H        0.333549000      1.578551000     -1.294457000
H       -1.307761000      1.950893000      0.683345000
H        2.681854000      1.072943000     -0.650202000
H        2.581220000     -1.344141000     -0.217487000
H        0.651142000     -2.565958000      0.360854000
H        0.881485000      2.588940000      0.033479000
H       -0.264062000      0.888531000      1.632083000
O       -0.770699000     -1.239739000     -0.070356000
O       -2.488014000      0.092920000     -0.417625000
102
aox(aox_spin2) E= -2835.0294702
Ti      -0.018831000      2.136351000      0.117503000
Fe       0.034998000     -2.454963000     -0.169503000
S       -1.259930000      0.009454000      2.074340000
S        1.312387000      0.303988000     -2.031848000
O        0.434990000      3.311675000     -1.112676000
O       -0.598418000      3.124546000      1.471256000
O       -1.485006000      1.236489000     -0.555648000
O        1.487217000      1.240062000      0.729954000
C        0.368945000      3.842714000     -2.410756000
C       -2.652909000      0.715093000     -0.159835000
C       -3.810384000      0.835156000     -0.958559000
C       -4.954785000      0.155174000     -0.523558000
H       -5.842698000      0.224406000     -1.136941000
C       -5.031932000     -0.589054000      0.661040000
C       -3.891635000     -0.624143000      1.467166000
H       -3.904138000     -1.130090000      2.428448000
C       -2.718054000      0.000500000      1.054847000
C       -3.820432000      1.737267000     -2.202905000
C       -5.186454000      1.729076000     -2.904820000
H       -5.149783000      2.392521000     -3.775478000
H       -5.987738000      2.093312000     -2.252074000
H       -5.457628000      0.729896000     -3.265873000
C       -3.527632000      3.185978000     -1.758986000
H       -2.547427000      3.273413000     -1.283045000
H       -4.285004000      3.533576000     -1.047636000
H       -3.546227000      3.855336000     -2.627638000
C       -2.766051000      1.289256000     -3.234290000
H       -2.818118000      1.932154000     -4.120890000
H       -2.955320000      0.260365000     -3.564938000
H       -1.751821000      1.354053000     -2.833103000
C       -6.300945000     -1.323133000      1.106556000
C       -7.437980000     -1.195546000      0.084274000
H       -7.746479000     -0.153142000     -0.055560000
H       -8.313815000     -1.749353000      0.438701000
H       -7.159697000     -1.609860000     -0.892076000
C       -6.784874000     -0.737359000      2.446981000
H       -6.034655000     -0.846759000      3.237850000
H       -7.693931000     -1.251578000      2.779918000
H       -7.013319000      0.329370000      2.346078000
C       -5.979213000     -2.819962000      1.285228000
H       -5.211011000     -2.984323000      2.049966000
H       -5.625502000     -3.258643000      0.344277000
H       -6.874811000     -3.368412000      1.599045000
C       -0.549961000     -1.547921000      1.706394000
C       -1.209607000     -2.794945000      1.441989000
H       -2.279989000     -2.927387000      1.353804000
C       -0.208243000     -3.809443000      1.352689000
H       -0.385548000     -4.861160000      1.165174000
C        1.064981000     -3.181617000      1.493010000
H        2.029564000     -3.666851000      1.413095000
C        0.853751000     -1.791671000      1.695720000
H        1.618195000     -1.033239000      1.776691000
C        0.608368000     -1.295223000     -1.888657000
C       -0.792231000     -1.552828000     -1.930026000
H       -1.564528000     -0.798716000     -1.905184000
C       -0.987686000     -2.958880000     -1.929329000
H       -1.946678000     -3.461401000     -1.921635000
C        0.290990000     -3.586862000     -1.870819000
H        0.477786000     -4.652788000     -1.831053000
C        1.281860000     -2.560620000     -1.808935000
H        2.353235000     -2.693057000     -1.736518000
C        2.654464000      0.758312000      0.293074000
C        2.749925000      0.191523000     -0.992292000
C        3.937203000     -0.378225000     -1.461129000
H        3.962875000     -0.761684000     -2.475506000
C        5.057732000     -0.431947000     -0.638013000
C        4.948023000      0.157985000      0.634001000
H        5.828586000      0.149085000      1.265069000
C        3.798472000      0.772961000      1.129754000
C        3.774588000      1.488305000      2.489454000
C        3.452563000      2.980647000      2.264904000
H        3.479488000      3.514490000      3.222241000
H        2.459598000      3.119604000      1.830831000
H        4.191113000      3.440744000      1.598831000
C        2.717879000      0.868027000      3.424577000
H        2.929884000     -0.193614000      3.604555000
H        1.708610000      0.971179000      3.018574000
H        2.739275000      1.375224000      4.396127000
C        5.133057000      1.403105000      3.200841000
H        5.933419000      1.873409000      2.618097000
H        5.421074000      0.367621000      3.418762000
H        5.072935000      1.932673000      4.157506000
C        6.381125000     -1.069526000     -1.070340000
C        6.303536000     -1.658606000     -2.484733000
H        7.264362000     -2.112910000     -2.748548000
H        6.087991000     -0.890586000     -3.236734000
H        5.540091000     -2.443282000     -2.559632000
C        7.493107000     -0.002760000     -1.050835000
H        7.636205000      0.421527000     -0.051345000
H        7.256687000      0.819836000     -1.734888000
H        8.447060000     -0.443730000     -1.362479000
C        6.738627000     -2.205248000     -0.092180000
H        7.686001000     -2.673416000     -0.383390000
H        5.962659000     -2.980402000     -0.092043000
H        6.851834000     -1.841913000      0.934853000
C       -0.858390000      4.484462000      1.737043000
H       -1.937534000      4.627131000      1.863063000
H       -0.646725000      4.199226000     -2.615495000
H        1.073540000      4.676565000     -2.494770000
H        0.631527000      3.069119000     -3.142303000
H       -0.345967000      4.771507000      2.661581000
H       -0.501531000      5.112905000      0.911446000
102
aox_spin4 E= -2835.0034632
Ti       0.053439000      1.533262000      0.699297000
Fe       0.125127000     -2.538273000     -0.626126000
S       -1.761395000     -0.746456000      1.987679000
S        1.543528000      0.581989000     -2.023077000
O        0.809062000      2.962041000      0.008618000
O       -0.508976000      2.088095000      2.288748000
O       -1.381096000      1.015094000     -0.321061000
O        1.355502000      0.202736000      0.868494000
C        1.141623000      3.844695000     -1.031612000
C       -2.685717000      0.760579000     -0.110100000
C       -3.683450000      1.305274000     -0.943074000
C       -5.006938000      0.935625000     -0.672206000
H       -5.780955000      1.343164000     -1.307715000
C       -5.394777000      0.083042000      0.368873000
C       -4.383779000     -0.420487000      1.191528000
H       -4.616784000     -1.076948000      2.024514000
C       -3.053746000     -0.090886000      0.949819000
C       -3.328786000      2.290597000     -2.065903000
C       -4.565260000      2.713478000     -2.872971000
H       -4.260401000      3.407390000     -3.663697000
H       -5.305372000      3.232560000     -2.253592000
H       -5.052825000      1.858649000     -3.356208000
C       -2.716668000      3.562514000     -1.444291000
H       -1.804348000      3.344755000     -0.883885000
H       -3.429436000      4.040908000     -0.763313000
H       -2.465655000      4.282704000     -2.232448000
C       -2.327328000      1.652579000     -3.049216000
H       -2.106823000      2.350624000     -3.865477000
H       -2.752219000      0.743920000     -3.494225000
H       -1.387309000      1.399492000     -2.553886000
C       -6.853396000     -0.305117000      0.631965000
C       -7.819244000      0.345326000     -0.367189000
H       -7.788519000      1.439729000     -0.312133000
H       -8.844724000      0.035505000     -0.139597000
H       -7.607229000      0.042303000     -1.399389000
C       -7.250510000      0.142934000      2.051729000
H       -6.631060000     -0.331438000      2.820753000
H       -8.293348000     -0.126164000      2.255755000
H       -7.150336000      1.228594000      2.160999000
C       -6.995054000     -1.835396000      0.515467000
H       -6.365973000     -2.361647000      1.242209000
H       -6.715127000     -2.178455000     -0.487585000
H       -8.032906000     -2.136090000      0.699649000
C       -1.392500000     -2.218740000      1.145090000
C       -2.145118000     -2.852645000      0.107514000
H       -3.024962000     -2.437085000     -0.363243000
C       -1.499088000     -4.057356000     -0.208343000
H       -1.816059000     -4.772033000     -0.956747000
C       -0.333970000     -4.199283000      0.640228000
H        0.334185000     -5.050925000      0.666218000
C       -0.265856000     -3.055823000      1.466550000
H        0.470613000     -2.854498000      2.232216000
C        1.118666000     -1.093844000     -2.191119000
C       -0.130651000     -1.567576000     -2.726774000
H       -0.970184000     -0.942899000     -2.998038000
C       -0.052755000     -2.966574000     -2.806906000
H       -0.824660000     -3.627571000     -3.177809000
C        1.228120000     -3.381977000     -2.275242000
H        1.594746000     -4.399467000     -2.224028000
C        1.947658000     -2.219870000     -1.909706000
H        2.941761000     -2.171982000     -1.485737000
C        2.643810000      0.260258000      0.462881000
C        2.922805000      0.436985000     -0.905799000
C        4.227897000      0.489617000     -1.398293000
H        4.375673000      0.627797000     -2.463504000
C        5.304612000      0.355009000     -0.525714000
C        5.006678000      0.175416000      0.834886000
H        5.841794000      0.074457000      1.517107000
C        3.718388000      0.127500000      1.372300000
C        3.483912000     -0.010729000      2.883655000
C        2.868060000      1.297404000      3.418874000
H        2.742345000      1.235173000      4.506545000
H        1.884639000      1.488796000      2.983939000
H        3.518215000      2.151592000      3.199223000
C        2.534843000     -1.187300000      3.181638000
H        2.935107000     -2.122424000      2.769617000
H        1.546972000     -1.003945000      2.755205000
H        2.425129000     -1.314262000      4.264878000
C        4.792596000     -0.262383000      3.647693000
H        5.493188000      0.575447000      3.557610000
H        5.295677000     -1.176583000      3.310991000
H        4.569933000     -0.382194000      4.713275000
C        6.763931000      0.394941000     -0.987865000
C        6.883722000      0.599491000     -2.503586000
H        7.940567000      0.622320000     -2.789521000
H        6.437772000      1.548476000     -2.824194000
H        6.410921000     -0.215296000     -3.065108000
C        7.487912000      1.558575000     -0.283021000
H        7.483112000      1.445301000      0.806415000
H        7.014511000      2.517046000     -0.524207000
H        8.534462000      1.603766000     -0.605836000
C        7.448837000     -0.936226000     -0.622527000
H        8.496093000     -0.924410000     -0.945899000
H        6.950765000     -1.780368000     -1.113633000
H        7.438743000     -1.120399000      0.457207000
C       -0.481643000      3.273293000      3.053648000
H       -1.508927000      3.561998000      3.300613000
H        0.962508000      4.874401000     -0.705269000
H        2.202367000      3.721265000     -1.278140000
H        0.531644000      3.630845000     -1.916671000
H        0.074972000      3.089398000      3.979094000
H        0.001705000      4.082242000      2.492134000
102
aox_spin6 E= --2834.9873821
Ti       0.215182000      0.906851000      1.319877000
Fe       0.064321000     -1.900045000     -0.977001000
S       -1.936497000     -1.370050000      1.778483000
S        1.396763000      1.313036000     -1.863377000
O        1.128660000      2.401595000      1.248168000
O       -0.010155000      0.697043000      3.064709000
O       -1.327426000      1.138306000      0.392498000
O        1.261729000     -0.487821000      0.465216000
C        1.482020000      3.611476000      0.626715000
C       -2.644723000      0.860443000      0.351043000
C       -3.558428000      1.755071000     -0.240018000
C       -4.888214000      1.324775000     -0.333807000
H       -5.599125000      1.993063000     -0.799541000
C       -5.358687000      0.096571000      0.146270000
C       -4.437585000     -0.732496000      0.792561000
H       -4.748816000     -1.675232000      1.232543000
C       -3.100562000     -0.359507000      0.889254000
C       -3.120331000      3.150840000     -0.707237000
C       -4.296577000      3.964938000     -1.266210000
H       -3.937215000      4.953137000     -1.572577000
H       -5.082457000      4.120589000     -0.518420000
H       -4.742768000      3.492533000     -2.149090000
C       -2.544512000      3.926519000      0.496026000
H       -1.663718000      3.434675000      0.916962000
H       -3.294414000      4.023617000      1.289044000
H       -2.250911000      4.935673000      0.183197000
C       -2.056702000      3.042308000     -1.815360000
H       -1.753014000      4.043777000     -2.143131000
H       -2.458712000      2.517618000     -2.690745000
H       -1.165552000      2.516758000     -1.466093000
C       -6.817984000     -0.349291000      0.011529000
C       -7.678786000      0.686300000     -0.723792000
H       -7.717018000      1.641493000     -0.187355000
H       -8.706443000      0.316675000     -0.804742000
H       -7.316258000      0.872401000     -1.741708000
C       -7.416104000     -0.569570000      1.414395000
H       -6.879767000     -1.343782000      1.973850000
H       -8.462282000     -0.886353000      1.333546000
H       -7.383737000      0.354410000      2.002348000
C       -6.864541000     -1.669463000     -0.782802000
H       -6.307746000     -2.469016000     -0.280986000
H       -6.441684000     -1.537242000     -1.785836000
H       -7.900467000     -2.009789000     -0.893836000
C       -1.483624000     -2.562684000      0.580493000
C       -2.132620000     -2.904271000     -0.644431000
H       -3.032405000     -2.437236000     -1.021693000
C       -1.379378000     -3.934786000     -1.254824000
H       -1.599377000     -4.396042000     -2.208380000
C       -0.244292000     -4.202726000     -0.445893000
H        0.531878000     -4.928973000     -0.652992000
C       -0.302716000     -3.356014000      0.694172000
H        0.363940000     -3.368384000      1.540480000
C        0.694583000     -0.176718000     -2.434496000
C       -0.685297000     -0.385883000     -2.701737000
H       -1.478615000      0.324353000     -2.513492000
C       -0.820958000     -1.683167000     -3.253984000
H       -1.752192000     -2.141054000     -3.558725000
C        0.459359000     -2.306411000     -3.266895000
H        0.677505000     -3.310660000     -3.606043000
C        1.401325000     -1.388081000     -2.741615000
H        2.471326000     -1.524865000     -2.650009000
C        2.573090000     -0.166102000      0.147130000
C        2.791757000      0.645447000     -0.986455000
C        4.069908000      1.000801000     -1.411023000
H        4.166006000      1.613992000     -2.299906000
C        5.188117000      0.565698000     -0.702412000
C        4.948325000     -0.207306000      0.436916000
H        5.810071000     -0.527316000      1.008005000
C        3.684199000     -0.588955000      0.909387000
C        3.601340000     -1.286061000      2.279020000
C        3.423587000     -0.180883000      3.338429000
H        3.347231000     -0.620636000      4.340332000
H        2.515297000      0.399643000      3.154022000
H        4.273085000      0.510600000      3.328006000
C        2.436385000     -2.277780000      2.379883000
H        2.467942000     -2.988973000      1.546056000
H        1.472244000     -1.768491000      2.374691000
H        2.512811000     -2.845971000      3.313621000
C        4.887372000     -2.070534000      2.603436000
H        5.756123000     -1.422867000      2.756595000
H        5.128531000     -2.793850000      1.815962000
H        4.745076000     -2.623526000      3.537763000
C        6.623494000      0.904765000     -1.112210000
C        6.672686000      1.760461000     -2.384662000
H        7.714852000      1.975498000     -2.643004000
H        6.164481000      2.722790000     -2.250517000
H        6.222904000      1.245124000     -3.241644000
C        7.304562000      1.688385000      0.026756000
H        7.351655000      1.107588000      0.954280000
H        6.766114000      2.619243000      0.238315000
H        8.332338000      1.945308000     -0.254172000
C        7.396384000     -0.402215000     -1.374687000
H        8.428015000     -0.178013000     -1.669220000
H        6.929416000     -0.977968000     -2.182013000
H        7.437587000     -1.040387000     -0.485336000
C        0.237669000      1.427498000      4.247109000
H       -0.719480000      1.716510000      4.694029000
H        1.571567000      4.393993000      1.386932000
H        2.447285000      3.478207000      0.124677000
H        0.719748000      3.892623000     -0.107873000
H        0.786481000      0.790551000      4.948679000
H        0.828351000      2.325546000      4.027606000
120
1aox E = -3220.0466788
Ti      -0.193629000     -2.190922000      0.133882000
Fe       1.192615000      2.686002000     -1.040149000
S        1.447431000      0.767719000      1.921153000
S       -1.101914000      0.255596000     -2.176146000
O       -0.190784000     -3.060119000     -1.424017000
O        0.236306000     -3.119503000      1.576285000
O        1.430871000     -1.327363000     -0.125034000
O       -1.362000000     -0.813148000      0.570761000
C       -0.489252000     -4.181555000     -2.195976000
C        2.672854000     -1.017938000      0.243884000
C        3.808266000     -1.638521000     -0.341623000
C        5.067575000     -1.143146000      0.016790000
H        5.932809000     -1.595894000     -0.446792000
C        5.287592000     -0.113376000      0.938999000
C        4.160334000      0.429638000      1.554967000
H        4.257711000      1.195326000      2.320078000
C        2.882124000      0.011517000      1.190320000
C        3.679076000     -2.828673000     -1.307360000
C        5.045283000     -3.290711000     -1.840590000
H        4.896473000     -4.138031000     -2.518264000
H        5.711730000     -3.630637000     -1.039928000
H        5.554777000     -2.503876000     -2.408929000
C        3.057970000     -4.020619000     -0.550927000
H        2.078176000     -3.780848000     -0.136843000
H        3.706936000     -4.329635000      0.276545000
H        2.940879000     -4.874670000     -1.229428000
C        2.816510000     -2.464049000     -2.531166000
H        2.775819000     -3.316417000     -3.221071000
H        3.261419000     -1.622381000     -3.077948000
H        1.790439000     -2.218028000     -2.253508000
C        6.681256000      0.422906000      1.279556000
C        7.788628000     -0.281963000      0.484178000
H        7.829005000     -1.354876000      0.704189000
H        8.761543000      0.143686000      0.752045000
H        7.660709000     -0.154504000     -0.597516000
C        6.958124000      0.223154000      2.781156000
H        6.225918000      0.747553000      3.404936000
H        7.951484000      0.609398000      3.038811000
H        6.925386000     -0.840222000      3.045749000
C        6.731677000      1.926804000      0.943226000
H        5.998366000      2.499374000      1.524515000
H        6.531605000      2.094673000     -0.122754000
H        7.722166000      2.338354000      1.170166000
C        1.392980000      2.296568000      1.091669000
C        2.468056000      3.068527000      0.535370000
H        3.509564000      2.775997000      0.532968000
C        1.920044000      4.275450000      0.005512000
H        2.482268000      5.068320000     -0.472101000
C        0.501724000      4.219134000      0.163038000
H       -0.214147000      4.955333000     -0.179120000
C        0.179765000      2.998373000      0.817894000
H       -0.815181000      2.641308000      1.047821000
C        0.243386000      1.375634000     -2.411218000
C        1.610487000      0.995336000     -2.299500000
H        1.946961000      0.046092000     -1.910554000
C        2.415332000      2.103990000     -2.662331000
H        3.496529000      2.139192000     -2.619101000
C        1.553315000      3.181931000     -3.022465000
H        1.866748000      4.173322000     -3.324824000
C        0.207165000      2.743429000     -2.853652000
H       -0.684154000      3.326368000     -3.039331000
C       -2.012132000      0.326695000      0.414710000
C       -1.995705000      0.999354000     -0.827928000
C       -2.684085000      2.199416000     -1.023199000
H       -2.672080000      2.642907000     -2.011636000
C       -3.374584000      2.802073000      0.021253000
C       -3.404921000      2.108571000      1.243828000
H       -3.974317000      2.549658000      2.052548000
C       -2.771972000      0.888118000      1.483021000
C       -2.925680000      0.165991000      2.831810000
C       -3.623975000     -1.188017000      2.604900000
H       -3.779535000     -1.694113000      3.565028000
H       -3.022242000     -1.844535000      1.976218000
H       -4.606999000     -1.044648000      2.140326000
C       -1.556849000     -0.074916000      3.491411000
H       -1.033846000      0.873059000      3.663095000
H       -0.920577000     -0.718114000      2.882568000
H       -1.697522000     -0.558769000      4.465027000
C       -3.781386000      0.974212000      3.819225000
H       -4.800184000      1.139060000      3.448988000
H       -3.333110000      1.946614000      4.055143000
H       -3.864254000      0.418344000      4.759198000
C       -4.114976000      4.133456000     -0.125416000
C       -3.853395000      4.789333000     -1.487690000
H       -4.369191000      5.754055000     -1.540319000
H       -4.223606000      4.176501000     -2.318581000
H       -2.782825000      4.978087000     -1.646411000
C       -5.629416000      3.887293000      0.017943000
H       -5.876414000      3.448810000      0.991160000
H       -5.987127000      3.202431000     -0.759901000
H       -6.181817000      4.829652000     -0.074335000
C       -3.646580000      5.108337000      0.972307000
H       -4.157434000      6.072682000      0.868484000
H       -2.565967000      5.286974000      0.904310000
H       -3.859061000      4.731952000      1.978367000
C        0.053367000     -4.327361000      2.270459000
H        0.776509000     -5.071203000      1.913072000
H        0.382586000     -4.844363000     -2.250823000
H       -1.327848000     -4.740422000     -1.763459000
H       -0.751766000     -3.863183000     -3.215275000
H        0.217038000     -4.151186000      3.339509000
H       -0.966085000     -4.695416000      2.108562000
C       -5.966355000     -1.852555000     -1.182111000
C       -6.307462000     -2.890604000     -0.112510000
C       -5.525547000     -4.190921000     -0.223471000
C       -4.505466000     -1.408003000     -1.183627000
C       -3.503957000     -2.553315000     -1.423435000
C       -3.234366000     -3.381250000     -0.194629000
H       -6.217323000     -2.264880000     -2.170456000
H       -6.148771000     -2.483046000      0.894040000
H       -5.458809000     -4.541364000     -1.261224000
H       -4.259094000     -0.900988000     -0.244728000
H       -2.538179000     -2.162729000     -1.746804000
H       -6.606351000     -0.972739000     -1.044479000
H       -7.372827000     -3.143591000     -0.182996000
H       -5.994342000     -4.978927000      0.368192000
H       -4.352040000     -0.665770000     -1.975169000
H       -3.870646000     -3.207298000     -2.226535000
O       -4.197827000     -4.113655000      0.344122000
O       -2.145476000     -3.410347000      0.372664000
120
TS1aox E = -3220.0256993 Imaginary frequency =243.16i
Ti      -1.023452000      1.455403000      0.370067000
Fe       1.830898000     -2.494435000     -1.564012000
S        0.332646000     -1.374614000      1.375073000
S        1.409385000      0.947522000     -2.119505000
O       -1.328490000      2.495570000     -1.250665000
O       -1.521931000      0.810217000      1.966874000
O       -1.594833000     -0.119870000     -0.514168000
O        0.751617000      1.776295000      0.633445000
C       -1.823819000      2.239578000     -2.531092000
C       -2.073358000     -1.250362000      0.036901000
C       -3.375273000     -1.725944000     -0.257813000
C       -3.783446000     -2.922167000      0.343826000
H       -4.775119000     -3.285615000      0.113976000
C       -3.004466000     -3.667785000      1.235650000
C       -1.739385000     -3.164706000      1.536312000
H       -1.095259000     -3.671907000      2.249384000
C       -1.274853000     -1.997646000      0.933757000
C       -4.316788000     -0.957070000     -1.196985000
C       -5.681978000     -1.646964000     -1.346736000
H       -6.307298000     -1.059066000     -2.027477000
H       -6.216228000     -1.717971000     -0.392226000
H       -5.594485000     -2.652795000     -1.773686000
C       -4.582191000      0.455130000     -0.639448000
H       -3.676626000      1.057567000     -0.571476000
H       -5.028148000      0.400014000      0.359844000
H       -5.283257000      0.990672000     -1.290823000
C       -3.685197000     -0.876847000     -2.598875000
H       -4.335741000     -0.313721000     -3.279113000
H       -3.550300000     -1.881535000     -3.017478000
H       -2.716927000     -0.377605000     -2.566760000
C       -3.483487000     -4.969678000      1.884738000
C       -4.891610000     -5.367578000      1.423399000
H       -5.638416000     -4.612503000      1.694780000
H       -5.185019000     -6.305760000      1.906485000
H       -4.937421000     -5.527405000      0.339639000
C       -3.504711000     -4.797779000      3.415736000
H       -2.512413000     -4.562360000      3.815976000
H       -3.845457000     -5.721644000      3.897641000
H       -4.184960000     -3.989735000      3.707284000
C       -2.512521000     -6.105764000      1.507746000
H       -1.493863000     -5.905874000      1.859928000
H       -2.477299000     -6.243599000      0.420256000
H       -2.836085000     -7.051038000      1.958783000
C        1.384839000     -2.484048000      0.557254000
C        1.094184000     -3.736159000     -0.077409000
H        0.117997000     -4.201100000     -0.114481000
C        2.309160000     -4.247843000     -0.625310000
H        2.415351000     -5.183890000     -1.159277000
C        3.336014000     -3.284217000     -0.394094000
H        4.365448000     -3.351072000     -0.722435000
C        2.762311000     -2.189097000      0.311518000
H        3.267416000     -1.276198000      0.599244000
C        1.497203000     -0.738671000     -2.633456000
C        0.333673000     -1.570393000     -2.708058000
H       -0.626695000     -1.310359000     -2.281258000
C        0.697029000     -2.791019000     -3.336230000
H        0.049066000     -3.646040000     -3.482721000
C        2.080213000     -2.730805000     -3.660633000
H        2.663307000     -3.529142000     -4.102773000
C        2.585392000     -1.478077000     -3.216956000
H        3.607113000     -1.137896000     -3.311607000
C        2.045547000      1.484630000      0.491529000
C        2.545324000      1.052640000     -0.754128000
C        3.899333000      0.755421000     -0.927767000
H        4.245496000      0.486803000     -1.917566000
C        4.781426000      0.801556000      0.145789000
C        4.266244000      1.248324000      1.374956000
H        4.954006000      1.325377000      2.208049000
C        2.939652000      1.624869000      1.586744000
C        2.471592000      2.187099000      2.937307000
C        1.836742000      3.578282000      2.728197000
H        1.555384000      4.003321000      3.698841000
H        0.937427000      3.523896000      2.111382000
H        2.548873000      4.262742000      2.252241000
C        1.448493000      1.239286000      3.590287000
H        1.878632000      0.240383000      3.730448000
H        0.536713000      1.144199000      2.999494000
H        1.168637000      1.625291000      4.578140000
C        3.642914000      2.357292000      3.917591000
H        4.413698000      3.032927000      3.528191000
H        4.112084000      1.399756000      4.173569000
H        3.268030000      2.790879000      4.850716000
C        6.255535000      0.405874000      0.029311000
C        6.607650000     -0.095467000     -1.377438000
H        7.661744000     -0.390297000     -1.413244000
H        6.459104000      0.679637000     -2.138235000
H        6.010613000     -0.974627000     -1.654920000
C        7.142631000      1.623733000      0.349747000
H        6.968470000      1.996981000      1.364467000
H        6.944156000      2.444178000     -0.348661000
H        8.202701000      1.355301000      0.271508000
C        6.554547000     -0.727256000      1.030047000
H        7.607131000     -1.026360000      0.964756000
H        5.938210000     -1.610368000      0.819115000
H        6.360272000     -0.424900000      2.064233000
C       -2.700305000      0.687863000      2.718913000
H       -3.272468000     -0.182296000      2.371545000
H       -2.920013000      2.169144000     -2.527542000
H       -1.515873000      3.045573000     -3.211835000
H       -1.416515000      1.295436000     -2.910011000
H       -2.439212000      0.550962000      3.773968000
H       -3.307477000      1.593833000      2.603784000
C       -2.790842000      7.000643000     -0.562388000
C       -4.078849000      6.219283000     -0.831310000
C       -3.875266000      4.867586000     -1.499520000
C       -1.757813000      6.262963000      0.292586000
C       -1.258175000      4.958227000     -0.353411000
C       -2.210935000      3.819011000     -0.103125000
H       -2.326767000      7.262091000     -1.524745000
H       -4.633861000      6.052043000      0.100960000
H       -3.163562000      4.916190000     -2.331768000
H       -2.161903000      6.047461000      1.290423000
H       -0.302181000      4.641911000      0.069314000
H       -3.048253000      7.950233000     -0.078417000
H       -4.732043000      6.814706000     -1.481864000
H       -4.818174000      4.470850000     -1.880405000
H       -0.891502000      6.916482000      0.445276000
H       -1.107498000      5.095834000     -1.429104000
O       -3.452463000      3.858212000     -0.553275000
O       -2.043516000      3.071603000      0.929794000
120
2aox E = -3220.0354747 
Ti      -0.868111000      1.504843000      0.509477000
Fe       1.589812000     -2.558356000     -1.530051000
S        0.195492000     -1.366704000      1.438422000
S        1.457154000      0.900710000     -2.112398000
O       -1.201568000      2.678864000     -1.252853000
O       -1.377674000      0.960961000      2.123970000
O       -1.663706000      0.059127000     -0.407461000
O        0.936943000      1.749422000      0.652720000
C       -1.663463000      2.500541000     -2.582319000
C       -2.197468000     -1.067822000      0.101498000
C       -3.512386000     -1.473050000     -0.234712000
C       -3.987979000     -2.664384000      0.325388000
H       -4.990705000     -2.974267000      0.066617000
C       -3.262525000     -3.469742000      1.210979000
C       -1.979739000     -3.038599000      1.546284000
H       -1.373219000     -3.597514000      2.253692000
C       -1.448147000     -1.879837000      0.983661000
C       -4.391522000     -0.635038000     -1.174855000
C       -5.778188000     -1.262326000     -1.386396000
H       -6.357687000     -0.628568000     -2.066377000
H       -6.343997000     -1.337908000     -0.450704000
H       -5.719373000     -2.258392000     -1.840719000
C       -4.608509000      0.770507000     -0.581679000
H       -3.680822000      1.330590000     -0.468241000
H       -5.089518000      0.704610000      0.400927000
H       -5.265182000      1.356440000     -1.235845000
C       -3.715169000     -0.536578000     -2.554996000
H       -4.329110000      0.064181000     -3.236998000
H       -3.596376000     -1.532181000     -2.999825000
H       -2.734445000     -0.066268000     -2.479403000
C       -3.815246000     -4.764227000      1.814953000
C       -5.232709000     -5.079935000      1.319799000
H       -5.946489000     -4.296638000      1.599738000
H       -5.579869000     -6.015075000      1.772062000
H       -5.267317000     -5.208455000      0.231461000
C       -3.854571000     -4.634190000      3.349685000
H       -2.859214000     -4.458389000      3.772351000
H       -4.247444000     -5.553597000      3.799231000
H       -4.500347000     -3.802794000      3.653494000
C       -2.893867000     -5.935383000      1.420926000
H       -1.873257000     -5.796344000      1.796213000
H       -2.845936000     -6.043912000      0.330517000
H       -3.271083000     -6.876116000      1.838389000
C        1.179775000     -2.524490000      0.594976000
C        0.818227000     -3.761903000     -0.031946000
H       -0.180273000     -4.177774000     -0.056324000
C        1.998237000     -4.332091000     -0.598366000
H        2.050596000     -5.272038000     -1.133474000
C        3.074619000     -3.419966000     -0.381853000
H        4.094555000     -3.536117000     -0.725587000
C        2.566936000     -2.300362000      0.335028000
H        3.122320000     -1.415863000      0.618337000
C        1.368931000     -0.789807000     -2.611928000
C        0.135705000     -1.514693000     -2.643313000
H       -0.784910000     -1.169204000     -2.190799000
C        0.371612000     -2.771018000     -3.259790000
H       -0.353932000     -3.566671000     -3.373296000
C        1.745891000     -2.839702000     -3.620608000
H        2.242411000     -3.691540000     -4.068501000
C        2.372450000     -1.629303000     -3.212140000
H        3.416159000     -1.379567000     -3.342081000
C        2.201717000      1.358692000      0.481782000
C        2.634658000      0.902971000     -0.779817000
C        3.955169000      0.501685000     -0.996377000
H        4.251921000      0.218758000     -1.998328000
C        4.865794000      0.465886000      0.053282000
C        4.420373000      0.941378000      1.298843000
H        5.134684000      0.957454000      2.112700000
C        3.134373000      1.421020000      1.551694000
C        2.753797000      2.006518000      2.919583000
C        2.206865000      3.438372000      2.739115000
H        1.981690000      3.871197000      3.720823000
H        1.290336000      3.453827000      2.146140000
H        2.950471000      4.078523000      2.250036000
C        1.695599000      1.122659000      3.604916000
H        2.059971000      0.094151000      3.715689000
H        0.755242000      1.099691000      3.053939000
H        1.483433000      1.512719000      4.607765000
C        3.968373000      2.091863000      3.857617000
H        4.770550000      2.711689000      3.439973000
H        4.377497000      1.103566000      4.099528000
H        3.658161000      2.550471000      4.802357000
C        6.299832000     -0.045011000     -0.105406000
C        6.571076000     -0.567507000     -1.522348000
H        7.596234000     -0.946931000     -1.587995000
H        6.465683000      0.220096000     -2.277480000
H        5.897091000     -1.394122000     -1.785026000
C        7.289256000      1.097623000      0.191752000
H        7.173267000      1.479915000      1.211377000
H        7.137489000      1.933676000     -0.499777000
H        8.322009000      0.746095000      0.083744000
C        6.535522000     -1.201785000      0.885106000
H        7.557044000     -1.586738000      0.786153000
H        5.841455000     -2.030079000      0.694182000
H        6.400386000     -0.887450000      1.925105000
C       -2.596565000      0.995509000      2.829736000
H       -3.273439000      0.229646000      2.430884000
H       -2.749240000      2.383642000     -2.598932000
H       -1.360487000      3.355641000     -3.196910000
H       -1.184894000      1.597152000     -2.958536000
H       -2.399139000      0.794207000      3.887350000
H       -3.054143000      1.985226000      2.714127000
C       -2.457591000      7.008802000     -0.320336000
C       -3.761827000      6.272825000     -0.627900000
C       -3.597289000      5.032288000     -1.495643000
C       -1.382652000      6.148648000      0.347095000
C       -0.911716000      4.975481000     -0.517705000
C       -1.813809000      3.754397000     -0.415466000
H       -2.050198000      7.418342000     -1.256932000
H       -4.257903000      5.962471000      0.300794000
H       -2.946089000      5.227463000     -2.359132000
H       -1.741819000      5.756941000      1.307316000
H        0.072306000      4.622472000     -0.193907000
H       -2.678555000      7.871824000      0.319525000
H       -4.449868000      6.956904000     -1.141972000
H       -4.566142000      4.704854000     -1.882414000
H       -0.516124000      6.780853000      0.573384000
H       -0.810252000      5.277579000     -1.568078000
O       -3.134933000      3.897586000     -0.751141000
O       -1.729595000      3.146635000      0.805679000
120
3aox E = -3220.0281176
Ti      -0.500646000      1.791436000      0.730524000
Fe       0.784633000     -2.735297000     -1.559149000
S       -0.186342000     -1.308023000      1.470827000
S        1.435426000      0.671991000     -1.995547000
O        0.911148000      4.591015000      0.660594000
O       -1.090516000      1.263991000      2.319857000
O       -1.654124000      0.669681000     -0.241182000
O        1.293162000      1.506929000      0.814255000
C        1.933605000      4.877169000     -0.274433000
C       -2.438658000     -0.337232000      0.193969000
C       -3.805007000     -0.413598000     -0.172349000
C       -4.556846000     -1.484294000      0.324301000
H       -5.598928000     -1.538159000      0.041911000
C       -4.055930000     -2.475151000      1.175650000
C       -2.710936000     -2.376985000      1.529001000
H       -2.261613000     -3.099125000      2.205256000
C       -1.910208000     -1.354594000      1.023345000
C       -4.442949000      0.641262000     -1.085931000
C       -5.927762000      0.358677000     -1.361339000
H       -6.325160000      1.140958000     -2.017145000
H       -6.527438000      0.367843000     -0.444049000
H       -6.080462000     -0.600973000     -1.868942000
C       -4.356650000      2.026181000     -0.416442000
H       -3.328488000      2.311235000     -0.190973000
H       -4.923703000      2.034339000      0.521489000
H       -4.784460000      2.792217000     -1.074416000
C       -3.717313000      0.639136000     -2.445241000
H       -4.161997000      1.383272000     -3.116481000
H       -3.811038000     -0.342376000     -2.926289000
H       -2.656898000      0.874767000     -2.334426000
C       -4.906923000     -3.626410000      1.719454000
C       -6.353395000     -3.572527000      1.210812000
H       -6.861963000     -2.653790000      1.524900000
H       -6.918806000     -4.415759000      1.621597000
H       -6.406483000     -3.642769000      0.117886000
C       -4.929994000     -3.559019000      3.258561000
H       -3.925830000     -3.644083000      3.688331000
H       -5.534780000     -4.377600000      3.665782000
H       -5.362826000     -2.612282000      3.600400000
C       -4.286503000     -4.964641000      1.272106000
H       -3.266988000     -5.090602000      1.655090000
H       -4.252811000     -5.032441000      0.177792000
H       -4.882030000     -5.806014000      1.644773000
C        0.449639000     -2.656333000      0.575003000
C       -0.225346000     -3.748048000     -0.064448000
H       -1.296355000     -3.900490000     -0.069811000
C        0.759725000     -4.580722000     -0.676398000
H        0.561429000     -5.489552000     -1.230737000
C        2.035200000     -3.973231000     -0.474834000
H        2.984549000     -4.331683000     -0.851885000
C        1.842499000     -2.781138000      0.278284000
H        2.608671000     -2.070184000      0.559605000
C        0.960010000     -0.926099000     -2.570387000
C       -0.406662000     -1.350346000     -2.599776000
H       -1.221978000     -0.823396000     -2.122825000
C       -0.472135000     -2.599810000     -3.270243000
H       -1.361601000     -3.204029000     -3.397067000
C        0.844242000     -2.962944000     -3.666114000
H        1.127705000     -3.885998000     -4.156374000
C        1.735868000     -1.945458000     -3.227383000
H        2.806990000     -1.938271000     -3.370723000
C        2.416399000      0.838418000      0.552082000
C        2.659087000      0.349087000     -0.747090000
C        3.834692000     -0.339591000     -1.057048000
H        4.006966000     -0.634243000     -2.084122000
C        4.763023000     -0.637859000     -0.066437000
C        4.508476000     -0.129977000      1.219531000
H        5.245733000     -0.322254000      1.989198000
C        3.389737000      0.628825000      1.565153000
C        3.227934000      1.228905000      2.968454000
C        3.076392000      2.760743000      2.856413000
H        2.986456000      3.193878000      3.859615000
H        2.195216000      3.053931000      2.282675000
H        3.962028000      3.198950000      2.380464000
C        1.999197000      0.624341000      3.673324000
H        2.082423000     -0.467880000      3.731871000
H        1.065545000      0.873532000      3.169304000
H        1.936834000      1.010695000      4.697744000
C        4.453994000      0.946587000      3.851001000
H        5.375765000      1.357690000      3.422646000
H        4.598207000     -0.125434000      4.032773000
H        4.307662000      1.421931000      4.826532000
C        6.023388000     -1.465494000     -0.329089000
C        6.089429000     -1.970617000     -1.776424000
H        6.989932000     -2.577722000     -1.916811000
H        6.136385000     -1.146239000     -2.497494000
H        5.225543000     -2.602120000     -2.024380000
C        7.271329000     -0.605380000     -0.054117000
H        7.301732000     -0.254249000      0.982684000
H        7.289745000      0.273952000     -0.707356000
H        8.183014000     -1.186539000     -0.235379000
C        6.024861000     -2.690366000      0.606118000
H        6.917861000     -3.301911000      0.432777000
H        5.143522000     -3.319966000      0.429640000
H        6.021772000     -2.402189000      1.662303000
C       -2.229473000      1.580894000      3.088243000
H       -3.116197000      1.115200000      2.640008000
H        2.141156000      4.006513000     -0.908449000
H        1.695402000      5.744385000     -0.906600000
H        2.821000000      5.109293000      0.316640000
H       -2.087945000      1.196491000      4.102942000
H       -2.357642000      2.669425000      3.114163000
C       -2.557092000      5.139136000     -2.244889000
C       -1.883056000      3.842255000     -2.687647000
C       -0.420497000      3.705061000     -2.299146000
C       -2.528132000      5.391224000     -0.736923000
C       -1.124325000      5.584193000     -0.165894000
C       -0.365068000      4.308167000      0.160730000
H       -2.079151000      5.987159000     -2.757504000
H       -2.414009000      2.981826000     -2.271246000
H        0.145558000      4.622298000     -2.501202000
H       -3.019400000      4.572105000     -0.199423000
H       -1.169390000      6.102820000      0.796993000
H       -3.599673000      5.125115000     -2.587053000
H       -1.946920000      3.754309000     -3.780773000
H        0.053484000      2.894637000     -2.855863000
H       -3.112207000      6.294291000     -0.524305000
H       -0.517302000      6.213580000     -0.828441000
O       -0.238768000      3.341311000     -0.922968000
O       -1.001481000      3.550814000      1.111388000
120
TS2aox  E = -3220.0157868 Imaginary frequency =243.32i
Ti      -0.567141000      1.848437000      0.581397000
Fe       0.882550000     -2.657687000     -1.684068000
S       -0.121705000     -1.348932000      1.389458000
S        1.582016000      0.764813000     -2.048965000
O        1.082566000      4.466913000      0.457429000
O       -1.251316000      1.340564000      2.150554000
O       -1.637553000      0.577487000     -0.339454000
O        1.188910000      1.459234000      0.790719000
C        1.876486000      5.042752000     -0.576145000
C       -2.407382000     -0.414517000      0.150044000
C       -3.791143000     -0.505616000     -0.149469000
C       -4.512859000     -1.581187000      0.379709000
H       -5.564912000     -1.643910000      0.140010000
C       -3.971678000     -2.567600000      1.210180000
C       -2.617556000     -2.449122000      1.515082000
H       -2.133374000     -3.162545000      2.176357000
C       -1.848847000     -1.418532000      0.976801000
C       -4.494174000      0.551670000     -1.008878000
C       -5.980715000      0.235636000     -1.238892000
H       -6.420328000      1.021666000     -1.862637000
H       -6.550090000      0.208027000     -0.302905000
H       -6.124724000     -0.716191000     -1.763321000
C       -4.430167000      1.906594000     -0.276845000
H       -3.403440000      2.220833000     -0.079279000
H       -4.953812000      1.842047000      0.683622000
H       -4.916241000      2.689771000     -0.870942000
C       -3.826489000      0.611597000     -2.396086000
H       -4.325891000      1.351691000     -3.031901000
H       -3.907941000     -0.363054000     -2.892878000
H       -2.771022000      0.878249000     -2.324820000
C       -4.788150000     -3.730215000      1.781114000
C       -6.253075000     -3.691728000      1.326769000
H       -6.760549000     -2.780384000      1.663563000
H       -6.792884000     -4.543481000      1.754207000
H       -6.345652000     -3.757888000      0.236232000
C       -4.754842000     -3.669116000      3.320206000
H       -3.734443000     -3.743850000      3.711898000
H       -5.334423000     -4.496421000      3.746158000
H       -5.185614000     -2.728814000      3.681950000
C       -4.168792000     -5.059031000      1.305208000
H       -3.133044000     -5.171733000      1.646138000
H       -4.177503000     -5.123107000      0.210257000
H       -4.738101000     -5.909221000      1.698494000
C        0.516342000     -2.661383000      0.454456000
C       -0.162396000     -3.715108000     -0.242204000
H       -1.234775000     -3.856295000     -0.262518000
C        0.821385000     -4.533701000     -0.874681000
H        0.620002000     -5.416663000     -1.468343000
C        2.100859000     -3.949711000     -0.633258000
H        3.050887000     -4.304644000     -1.012022000
C        1.910838000     -2.785207000      0.162557000
H        2.680222000     -2.095458000      0.483619000
C        1.093365000     -0.822482000     -2.648427000
C       -0.276788000     -1.231862000     -2.707669000
H       -1.090214000     -0.705715000     -2.224136000
C       -0.343010000     -2.464184000     -3.409880000
H       -1.235318000     -3.057264000     -3.566235000
C        0.976167000     -2.829202000     -3.796833000
H        1.257866000     -3.743043000     -4.305095000
C        1.869965000     -1.832368000     -3.317514000
H        2.943902000     -1.828035000     -3.442490000
C        2.348278000      0.839637000      0.581864000
C        2.696585000      0.402823000     -0.712636000
C        3.901510000     -0.261791000     -0.956329000
H        4.145356000     -0.528913000     -1.977108000
C        4.762746000     -0.575766000      0.088698000
C        4.410744000     -0.106259000      1.366500000
H        5.097491000     -0.306479000      2.179651000
C        3.256080000      0.621914000      1.654428000
C        3.003732000      1.203232000      3.053295000
C        2.862539000      2.735607000      2.941283000
H        2.707837000      3.163778000      3.938852000
H        2.019421000      3.027575000      2.313201000
H        3.775776000      3.176875000      2.523863000
C        1.730896000      0.605807000      3.680388000
H        1.800906000     -0.486848000      3.739993000
H        0.831663000      0.867041000      3.122173000
H        1.612905000      0.989756000      4.700931000
C        4.171573000      0.911031000      4.008483000
H        5.118341000      1.328777000      3.646172000
H        4.305803000     -0.163265000      4.184471000
H        3.962144000      1.373204000      4.978885000
C        6.050724000     -1.379683000     -0.104874000
C        6.233067000     -1.833627000     -1.559080000
H        7.150568000     -2.424417000     -1.651022000
H        6.321285000     -0.984022000     -2.246147000
H        5.399820000     -2.466247000     -1.893203000
C        7.262784000     -0.516075000      0.292637000
H        7.211645000     -0.201418000      1.340317000
H        7.317952000      0.385872000     -0.326891000
H        8.193256000     -1.080432000      0.160235000
C        5.998184000     -2.635742000      0.786470000
H        6.912190000     -3.228584000      0.665093000
H        5.144603000     -3.271346000      0.518873000
H        5.906006000     -2.383499000      1.847888000
C       -2.356295000      1.624456000      2.966644000
H       -3.236397000      1.081430000      2.598613000
H        1.580521000      4.642751000     -1.549609000
H        1.815819000      6.135829000     -0.572366000
H        2.899580000      4.737455000     -0.354842000
H       -2.136075000      1.304589000      3.990803000
H       -2.557957000      2.702459000      2.956029000
C       -2.543328000      5.175132000     -2.118049000
C       -2.257433000      3.741114000     -2.557226000
C       -0.856530000      3.208261000     -2.306385000
C       -2.402760000      5.452798000     -0.615581000
C       -0.960064000      5.656973000     -0.152405000
C       -0.252597000      4.436411000      0.364066000
H       -1.904586000      5.875397000     -2.676843000
H       -2.960484000      3.074591000     -2.056238000
H       -0.105640000      3.841524000     -2.801821000
H       -2.863704000      4.650976000     -0.026414000
H       -0.925797000      6.340454000      0.708447000
H       -3.573153000      5.410347000     -2.415582000
H       -2.454348000      3.648708000     -3.634664000
H       -0.766141000      2.203272000     -2.739301000
H       -2.959324000      6.367404000     -0.382386000
H       -0.372889000      6.129282000     -0.945334000
O       -0.530022000      3.112560000     -0.936547000
O       -0.796813000      3.708982000      1.279078000
120
4aox  E = -3220.0340066
Ti      -0.035353000      1.958116000      0.518227000
Fe      -0.268037000     -2.673000000     -1.685110000
S       -0.990514000     -1.495586000      1.593564000
S        1.588619000      0.310048000     -1.863868000
O        3.066453000      2.836642000     -0.289714000
O       -0.804692000      2.545387000      2.006075000
O       -1.430959000      0.872725000     -0.088180000
O        1.273142000      0.761158000      1.026118000
C        4.148909000      3.070950000     -1.196776000
C       -2.585559000      0.303557000      0.270507000
C       -3.841852000      0.803454000     -0.159810000
C       -4.983510000      0.085738000      0.217686000
H       -5.941418000      0.461871000     -0.112390000
C       -4.976912000     -1.075446000      0.998905000
C       -3.732918000     -1.535922000      1.427731000
H       -3.650129000     -2.417975000      2.056798000
C       -2.565980000     -0.874886000      1.051950000
C       -3.973389000      2.102031000     -0.974756000
C       -5.418819000      2.353455000     -1.433766000
H       -5.449706000      3.270333000     -2.032367000
H       -6.104581000      2.496979000     -0.591283000
H       -5.800785000      1.538306000     -2.059953000
C       -3.549922000      3.295012000     -0.097121000
H       -2.505077000      3.219892000      0.202427000
H       -4.164679000      3.347705000      0.808124000
H       -3.673407000      4.232844000     -0.652649000
C       -3.095302000      2.055425000     -2.238359000
H       -3.238674000      2.969711000     -2.826616000
H       -3.370101000      1.204425000     -2.874273000
H       -2.038756000      1.985813000     -1.979294000
C       -6.249809000     -1.832328000      1.389992000
C       -7.515847000     -1.178373000      0.821178000
H       -7.651265000     -0.157634000      1.197026000
H       -8.395459000     -1.757354000      1.122535000
H       -7.503449000     -1.145948000     -0.274765000
C       -6.370219000     -1.867529000      2.925571000
H       -5.516987000     -2.371916000      3.392201000
H       -7.277194000     -2.406465000      3.223847000
H       -6.425017000     -0.852791000      3.335135000
C       -6.164924000     -3.272600000      0.847679000
H       -5.306009000     -3.814048000      1.260817000
H       -6.075255000     -3.272755000     -0.245492000
H       -7.067051000     -3.835827000      1.113743000
C       -0.703499000     -2.774416000      0.464092000
C       -1.635727000     -3.488501000     -0.359355000
H       -2.700215000     -3.297640000     -0.397155000
C       -0.918547000     -4.501412000     -1.065360000
H       -1.350987000     -5.219568000     -1.750989000
C        0.466916000     -4.355819000     -0.753667000
H        1.282139000     -4.939671000     -1.161653000
C        0.601774000     -3.273343000      0.160752000
H        1.528922000     -2.886723000      0.563113000
C        0.565516000     -0.956950000     -2.550722000
C       -0.857289000     -0.865124000     -2.626306000
H       -1.445090000     -0.119543000     -2.110310000
C       -1.334707000     -1.965189000     -3.383317000
H       -2.375219000     -2.205401000     -3.562182000
C       -0.216994000     -2.745964000     -3.791859000
H       -0.260112000     -3.674529000     -4.347415000
C        0.959640000     -2.139662000     -3.268558000
H        1.972188000     -2.496666000     -3.395887000
C        2.197865000     -0.144624000      0.760595000
C        2.468813000     -0.529510000     -0.568711000
C        3.408417000     -1.518958000     -0.872315000
H        3.604224000     -1.744522000     -1.913949000
C        4.068398000     -2.200917000      0.143396000
C        3.824715000     -1.770581000      1.461244000
H        4.375527000     -2.259156000      2.256010000
C        2.948590000     -0.743881000      1.811559000
C        2.858461000     -0.218325000      3.252055000
C        3.306050000      1.258345000      3.250183000
H        3.293650000      1.650331000      4.274476000
H        2.641630000      1.874049000      2.641142000
H        4.328085000      1.352476000      2.863389000
C        1.428845000     -0.316592000      3.813831000
H        1.077219000     -1.354670000      3.810109000
H        0.726045000      0.293633000      3.244735000
H        1.420241000      0.034853000      4.852546000
C        3.785285000     -0.993248000      4.200660000
H        4.838241000     -0.920197000      3.903862000
H        3.513272000     -2.053667000      4.269382000
H        3.701957000     -0.570752000      5.207575000
C        5.038142000     -3.355836000     -0.118110000
C        5.134510000     -3.700396000     -1.610064000
H        5.816749000     -4.545087000     -1.753087000
H        5.523865000     -2.862594000     -2.200284000
H        4.159317000     -3.991812000     -2.022210000
C        6.443480000     -2.976237000      0.385793000
H        6.446489000     -2.764429000      1.460225000
H        6.815247000     -2.085681000     -0.133256000
H        7.148719000     -3.796360000      0.206867000
C        4.543574000     -4.607811000      0.632010000
H        5.221728000     -5.451378000      0.458089000
H        3.543429000     -4.900353000      0.288430000
H        4.489251000     -4.444241000      1.713270000
C       -1.052235000      3.747434000      2.689732000
H       -1.744746000      4.378503000      2.118335000
H        3.847624000      3.737471000     -2.009792000
H        5.019248000      3.475739000     -0.672247000
H        4.390743000      2.088399000     -1.602121000
H       -1.500011000      3.513641000      3.661630000
H       -0.109840000      4.286216000      2.838367000
C        1.415205000      5.927781000     -1.815301000
C        0.223364000      5.077844000     -2.276155000
C        0.338786000      3.563063000     -2.113777000
C        1.666717000      6.055871000     -0.296978000
C        2.873941000      5.260411000      0.250314000
C        2.507883000      3.812735000      0.426301000
H        2.324626000      5.564527000     -2.317033000
H       -0.695646000      5.402341000     -1.771516000
H        1.362653000      3.227730000     -2.336785000
H        0.776060000      5.761861000      0.269285000
H        3.111724000      5.626483000      1.255380000
H        1.257556000      6.936196000     -2.215875000
H        0.075202000      5.274758000     -3.346585000
H       -0.325263000      3.065817000     -2.834170000
H        1.857604000      7.106969000     -0.056366000
H        3.755508000      5.417804000     -0.375789000
O       -0.012736000      3.136081000     -0.827395000
O        1.622978000      3.504427000      1.211615000
138
5aox  E = -3605.0490264  
Fe      -2.538423000      1.748776000     -2.288654000
S       -1.407852000      1.791981000      1.118004000
S       -2.422869000     -1.776717000     -1.967668000
O        1.703953000     -5.006137000      1.284590000
O        1.588654000     -0.306784000      1.575977000
O        0.775397000      0.874031000     -0.690292000
O       -0.754822000     -1.345766000      0.549373000
C        1.088206000     -6.272619000      1.553608000
C        1.048519000      2.050457000     -0.124269000
C        2.179982000      2.829601000     -0.465479000
C        2.474743000      3.927053000      0.359746000
H        3.387931000      4.469827000      0.147723000
C        1.686500000      4.367586000      1.422981000
C        0.478322000      3.692759000      1.618990000
H       -0.231171000      4.024950000      2.371302000
C        0.165229000      2.575355000      0.854517000
C        3.117358000      2.579005000     -1.663118000
C        3.310427000      3.907688000     -2.428550000
H        3.938764000      3.737517000     -3.310503000
H        3.798625000      4.683347000     -1.830997000
H        2.346550000      4.304516000     -2.769407000
C        4.486144000      2.090612000     -1.154589000
H        4.379543000      1.137126000     -0.633095000
H        4.941907000      2.813961000     -0.468809000
H        5.173922000      1.941620000     -1.996059000
C        2.576514000      1.567542000     -2.683958000
H        3.247806000      1.541860000     -3.550871000
H        1.582309000      1.862947000     -3.036608000
H        2.510243000      0.563826000     -2.272361000
C        2.065251000      5.544898000      2.324917000
C        3.426776000      6.146965000      1.954175000
H        4.234013000      5.409489000      2.036682000
H        3.662852000      6.970826000      2.636385000
H        3.430746000      6.553668000      0.935985000
C        2.134332000      5.052866000      3.783590000
H        1.173911000      4.650425000      4.123999000
H        2.405048000      5.877789000      4.453274000
H        2.886799000      4.263116000      3.892430000
C        0.998089000      6.649537000      2.204214000
H        0.006562000      6.295585000      2.507445000
H        0.926583000      7.011271000      1.171983000
H        1.255359000      7.499987000      2.846603000
C       -2.320029000      2.449398000     -0.188799000
C       -1.928524000      3.413263000     -1.172714000
H       -0.950636000      3.871778000     -1.232525000
C       -3.062507000      3.695742000     -1.992965000
H       -3.091251000      4.411363000     -2.805168000
C       -4.124187000      2.832576000     -1.587729000
H       -5.107569000      2.769991000     -2.036575000
C       -3.646517000      2.023125000     -0.516952000
H       -4.188761000      1.235559000     -0.010216000
C       -2.256658000     -0.241574000     -2.840086000
C       -1.036242000      0.465931000     -3.078782000
H       -0.103136000      0.269741000     -2.568964000
C       -1.302275000      1.506203000     -4.003218000
H       -0.591881000      2.253258000     -4.334553000
C       -2.675755000      1.441614000     -4.375563000
H       -3.187651000      2.129339000     -5.037283000
C       -3.273368000      0.372839000     -3.652305000
H       -4.309707000      0.063266000     -3.693811000
C       -2.064092000     -1.357804000      0.766280000
C       -2.973186000     -1.383163000     -0.319055000
C       -4.353867000     -1.262205000     -0.119156000
H       -4.993867000     -1.297181000     -0.994062000
C       -4.882866000     -1.098037000      1.154205000
C       -3.975882000     -1.185661000      2.223192000
H       -4.384296000     -1.135440000      3.224850000
C       -2.599555000     -1.357664000      2.091362000
C       -1.727883000     -1.576702000      3.341689000
C       -0.826166000     -2.810319000      3.138096000
H       -0.305494000     -3.048942000      4.073019000
H       -0.072061000     -2.619439000      2.377586000
H       -1.422139000     -3.685284000      2.847834000
C       -0.849146000     -0.349159000      3.632084000
H       -1.469097000      0.534896000      3.819524000
H       -0.162096000     -0.148064000      2.808175000
H       -0.244260000     -0.532065000      4.529504000
C       -2.586058000     -1.844634000      4.590180000
H       -3.257154000     -2.701355000      4.454630000
H       -3.185258000     -0.974176000      4.880847000
H       -1.925395000     -2.069702000      5.434486000
C       -6.373514000     -0.883437000      1.426639000
C       -7.186367000     -0.783221000      0.129312000
H       -8.240595000     -0.601947000      0.364927000
H       -7.135576000     -1.707354000     -0.457919000
H       -6.842606000      0.046568000     -0.501776000
C       -6.921382000     -2.061937000      2.253948000
H       -6.410522000     -2.153695000      3.218433000
H       -6.794267000     -3.007419000      1.714828000
H       -7.990190000     -1.923321000      2.455839000
C       -6.560526000      0.427864000      2.214084000
H       -7.622603000      0.597027000      2.427345000
H       -6.189898000      1.287273000      1.641686000
H       -6.028752000      0.410765000      3.171186000
C        2.564657000      0.490292000      2.170217000
H        3.341093000      0.772943000      1.447405000
H        0.197838000     -6.136530000      2.175202000
H        0.830918000     -6.808388000      0.636776000
H        1.834581000     -6.839799000      2.109706000
H        2.112250000      1.413514000      2.555933000
H        3.033669000     -0.044340000      3.008293000
C        0.489097000     -4.350350000     -2.718103000
C        1.835841000     -3.600878000     -2.665361000
C        1.670729000     -2.087161000     -2.763190000
C        0.156292000     -5.211244000     -1.496946000
C       -0.149010000     -4.401651000     -0.209129000
C        1.077443000     -4.061606000      0.583990000
H       -0.320612000     -3.622971000     -2.848228000
H        2.376023000     -3.819892000     -1.735796000
H        1.159223000     -1.830401000     -3.705238000
H        0.968252000     -5.930009000     -1.323347000
H       -0.835245000     -4.964454000      0.432658000
H        0.464033000     -5.003351000     -3.598826000
H        2.491425000     -3.928619000     -3.482389000
H        2.655342000     -1.602108000     -2.773832000
H       -0.736566000     -5.806157000     -1.721300000
H       -0.634438000     -3.461341000     -0.469880000
O        0.902937000     -1.600122000     -1.703445000
O        1.597237000     -2.949933000      0.619314000
C        6.976576000     -1.871308000      1.382609000
C        7.260171000     -1.663285000     -0.104883000
C        6.298404000     -2.390930000     -1.031475000
C        5.591725000     -1.405228000      1.829008000
C        4.422379000     -2.124334000      1.127993000
C        4.150812000     -1.569201000     -0.241909000
H        7.086012000     -2.939686000      1.619530000
H        7.239355000     -0.595893000     -0.362201000
H        6.098938000     -3.415149000     -0.691894000
H        5.493464000     -0.321473000      1.683788000
H        3.494873000     -2.012257000      1.686806000
H        7.739060000     -1.346397000      1.970330000
H        8.272054000     -2.020528000     -0.333767000
H        6.696387000     -2.442578000     -2.046445000
H        5.484591000     -1.579941000      2.905517000
H        4.624365000     -3.200888000      1.058272000
O        5.046039000     -1.693628000     -1.214221000
O        3.140064000     -0.935877000     -0.529882000
Ti       0.946666000     -0.898810000     -0.020717000
138
TS3aox  E=-3605.0233116  Imaginary frequency =275.82i
Fe      -2.417887000      1.755847000     -2.179298000
S       -1.532479000      1.515264000      1.162468000
S       -1.387039000     -1.639103000     -2.170381000
O        1.383608000     -5.024417000      1.894120000
O        1.280569000     -0.126425000      2.368095000
O        1.143277000      0.903575000     -0.094825000
O       -0.478548000     -1.384523000      0.691306000
C        0.824339000     -6.307766000      1.596645000
C        1.028318000      2.179061000      0.320455000
C        2.008970000      3.173764000      0.050348000
C        1.810877000      4.452727000      0.588549000
H        2.576289000      5.191013000      0.397741000
C        0.714967000      4.841486000      1.361149000
C       -0.267667000      3.875695000      1.559077000
H       -1.172689000      4.106238000      2.114309000
C       -0.131674000      2.597500000      1.020694000
C        3.307965000      2.908992000     -0.726065000
C        3.932241000      4.207093000     -1.274285000
H        4.790546000      3.948143000     -1.903960000
H        4.312569000      4.866462000     -0.487030000
H        3.223881000      4.774691000     -1.890172000
C        4.308402000      2.277896000      0.258860000
H        3.916380000      1.356473000      0.690226000
H        4.527166000      2.983267000      1.069884000
H        5.249412000      2.038593000     -0.250992000
C        3.067804000      1.999245000     -1.940903000
H        4.004368000      1.865268000     -2.494491000
H        2.339368000      2.455326000     -2.624591000
H        2.709196000      1.019042000     -1.643486000
C        0.547571000      6.245945000      1.945748000
C        1.746618000      7.151891000      1.636818000
H        2.677638000      6.749722000      2.052921000
H        1.586167000      8.139159000      2.083321000
H        1.883286000      7.298139000      0.558820000
C        0.396970000      6.144607000      3.475528000
H       -0.475859000      5.548154000      3.762809000
H        0.274595000      7.142537000      3.912680000
H        1.282839000      5.681298000      3.924171000
C       -0.716398000      6.892423000      1.345758000
H       -1.618402000      6.313320000      1.574395000
H       -0.631458000      6.974273000      0.255286000
H       -0.860040000      7.900981000      1.750845000
C       -2.564153000      2.176581000     -0.055543000
C       -2.397638000      3.355156000     -0.853974000
H       -1.576873000      4.054105000     -0.764427000
C       -3.498327000      3.437995000     -1.758233000
H       -3.657984000      4.224764000     -2.484918000
C       -4.311156000      2.279690000     -1.572817000
H       -5.203228000      2.025397000     -2.130988000
C       -3.718522000      1.487342000     -0.549398000
H       -4.063309000      0.522774000     -0.201601000
C       -1.513316000     -0.000101000     -2.836993000
C       -0.515218000      1.018040000     -2.720048000
H        0.303756000      0.994177000     -2.009032000
C       -0.865521000      2.082352000     -3.589660000
H       -0.340061000      3.025227000     -3.675995000
C       -2.070437000      1.735074000     -4.265765000
H       -2.610191000      2.364374000     -4.962398000
C       -2.483998000      0.457587000     -3.796056000
H       -3.363277000     -0.092080000     -4.105714000
C       -1.783176000     -1.606391000      0.585112000
C       -2.383803000     -1.664133000     -0.699768000
C       -3.759663000     -1.844601000     -0.882189000
H       -4.130834000     -1.906910000     -1.899150000
C       -4.617720000     -1.915368000      0.204657000
C       -4.012731000     -1.894848000      1.471065000
H       -4.668294000     -1.994872000      2.325879000
C       -2.643467000     -1.791179000      1.719744000
C       -2.144950000     -1.935126000      3.172897000
C       -1.055860000     -3.017992000      3.240333000
H       -0.842819000     -3.272751000      4.284816000
H       -0.129672000     -2.666336000      2.796204000
H       -1.375996000     -3.935821000      2.730189000
C       -1.569252000     -0.617321000      3.714533000
H       -2.327830000      0.173153000      3.714316000
H       -0.705533000     -0.291140000      3.133536000
H       -1.235046000     -0.763968000      4.749360000
C       -3.274261000     -2.366693000      4.126187000
H       -3.733960000     -3.315570000      3.824436000
H       -4.060723000     -1.608804000      4.220631000
H       -2.852164000     -2.509570000      5.126521000
C       -6.137378000     -2.040894000      0.077330000
C       -6.594429000     -2.004966000     -1.386667000
H       -7.686330000     -2.074659000     -1.436738000
H       -6.185258000     -2.842330000     -1.963671000
H       -6.300823000     -1.069240000     -1.879974000
C       -6.595101000     -3.374269000      0.698729000
H       -6.336624000     -3.437003000      1.761229000
H       -6.125990000     -4.222510000      0.187678000
H       -7.682902000     -3.482240000      0.614129000
C       -6.810115000     -0.870644000      0.820469000
H       -7.901199000     -0.951832000      0.751264000
H       -6.515837000      0.093038000      0.386358000
H       -6.546505000     -0.852587000      1.883141000
C        2.147521000      0.539455000      3.246780000
H        2.347730000      1.550040000      2.869379000
H       -0.269107000     -6.260363000      1.590013000
H        1.193870000     -6.699405000      0.645682000
H        1.152313000     -6.956968000      2.408313000
H        1.669204000      0.605061000      4.230479000
H        3.092526000     -0.008183000      3.324345000
C        1.514208000     -4.141970000     -2.686737000
C        2.440175000     -2.948074000     -2.951978000
C        2.126732000     -1.633074000     -2.242668000
C        1.609906000     -4.758760000     -1.279740000
C        0.590462000     -4.167151000     -0.273110000
C        1.202287000     -3.983669000      1.086218000
H        0.474262000     -3.865205000     -2.903056000
H        3.470992000     -3.248302000     -2.715890000
H        1.126746000     -1.292025000     -2.527688000
H        2.629183000     -4.624987000     -0.902055000
H       -0.305539000     -4.793767000     -0.215148000
H        1.775387000     -4.919574000     -3.415547000
H        2.430123000     -2.734347000     -4.030359000
H        2.836741000     -0.867021000     -2.589184000
H        1.453303000     -5.840621000     -1.352112000
H        0.280391000     -3.179866000     -0.602586000
O        2.195070000     -1.736458000     -0.844295000
O        1.619740000     -2.908337000      1.507516000
C        6.977251000     -2.428589000     -0.214419000
C        6.846691000     -1.150676000     -1.044916000
C        5.511378000     -1.001571000     -1.758307000
C        5.887999000     -2.618618000      0.843137000
C        4.468118000     -2.722320000      0.254341000
C        3.890354000     -1.350609000      0.014639000
H        6.962192000     -3.294623000     -0.892822000
H        6.988903000     -0.262785000     -0.415178000
H        5.204314000     -1.928070000     -2.257175000
H        5.915127000     -1.804788000      1.579360000
H        3.796880000     -3.206705000      0.960640000
H        7.959984000     -2.437979000      0.272201000
H        7.638659000     -1.129542000     -1.804534000
H        5.555078000     -0.212827000     -2.512837000
H        6.091222000     -3.541917000      1.397703000
H        4.480876000     -3.309822000     -0.667803000
O        4.479467000     -0.545095000     -0.865986000
O        3.308765000     -0.752663000      0.987917000
Ti       1.299886000     -0.795978000      0.721924000
138
6aox   E = -3605.0320734
Fe      -2.202493000      2.098428000     -2.019552000
S       -1.238320000      1.766873000      1.309631000
S       -1.404097000     -1.351004000     -2.110432000
O        0.491742000     -5.135167000      1.871565000
O        1.324929000     -0.274488000      2.494113000
O        1.274234000      0.764368000      0.008848000
O       -0.642623000     -1.279423000      0.798171000
C       -0.300334000     -6.282315000      1.547216000
C        1.345910000      2.061802000      0.360612000
C        2.449550000      2.892613000      0.023067000
C        2.430956000      4.219711000      0.471944000
H        3.281282000      4.837506000      0.221935000
C        1.410714000      4.797685000      1.231377000
C        0.319601000      3.982064000      1.517900000
H       -0.527683000      4.361241000      2.082748000
C        0.271375000      2.667129000      1.058001000
C        3.682645000      2.384547000     -0.737001000
C        4.561784000      3.534928000     -1.260717000
H        5.376288000      3.111589000     -1.858509000
H        5.030561000      4.111867000     -0.456128000
H        4.000821000      4.224790000     -1.903343000
C        4.525567000      1.560207000      0.252260000
H        3.974757000      0.702417000      0.637551000
H        4.838923000      2.194213000      1.090928000
H        5.424531000      1.176357000     -0.243245000
C        3.277671000      1.551649000     -1.965017000
H        4.173530000      1.223747000     -2.503598000
H        2.674891000      2.157792000     -2.654646000
H        2.720209000      0.662552000     -1.682256000
C        1.437739000      6.248768000      1.717862000
C        2.730678000      6.972600000      1.320130000
H        3.615948000      6.487274000      1.747107000
H        2.706545000      8.001311000      1.695550000
H        2.854326000      7.023553000      0.231909000
C        1.320403000      6.273162000      3.253721000
H        0.388762000      5.813480000      3.601404000
H        1.336521000      7.306345000      3.620011000
H        2.154341000      5.733712000      3.716484000
C        0.247100000      7.007063000      1.098825000
H       -0.713067000      6.564484000      1.388282000
H        0.309427000      7.001861000      0.003641000
H        0.242402000      8.051422000      1.432190000
C       -2.251969000      2.499376000      0.116265000
C       -2.039510000      3.672283000     -0.680893000
H       -1.174721000      4.319035000     -0.616832000
C       -3.165786000      3.832232000     -1.542896000
H       -3.303113000      4.634646000     -2.256975000
C       -4.040947000      2.723651000     -1.335813000
H       -4.965627000      2.527727000     -1.863639000
C       -3.464241000      1.889646000     -0.337744000
H       -3.859234000      0.947306000      0.016950000
C       -1.447355000      0.296674000     -2.757972000
C       -0.372177000      1.230525000     -2.653539000
H        0.469912000      1.114101000     -1.982169000
C       -0.673535000      2.346771000     -3.474431000
H       -0.080465000      3.249037000     -3.555904000
C       -1.928100000      2.112989000     -4.108584000
H       -2.444025000      2.801989000     -4.765698000
C       -2.419738000      0.854389000     -3.660181000
H       -3.349541000      0.382651000     -3.949715000
C       -1.950516000     -1.359963000      0.610990000
C       -2.486721000     -1.343061000     -0.702756000
C       -3.861734000     -1.388808000     -0.959477000
H       -4.184307000     -1.404219000     -1.994582000
C       -4.778279000     -1.387965000      0.080839000
C       -4.241914000     -1.435311000      1.378359000
H       -4.948044000     -1.478080000      2.197137000
C       -2.883653000     -1.464335000      1.697399000
C       -2.465953000     -1.677825000      3.166953000
C       -1.568848000     -2.923508000      3.260999000
H       -1.415691000     -3.199317000      4.310705000
H       -0.590404000     -2.732226000      2.828647000
H       -2.028332000     -3.780955000      2.753028000
C       -1.701321000     -0.473341000      3.736936000
H       -2.321716000      0.429429000      3.722205000
H       -0.778466000     -0.283844000      3.188369000
H       -1.429145000     -0.676445000      4.780161000
C       -3.681043000     -1.919333000      4.079905000
H       -4.262980000     -2.798011000      3.776727000
H       -4.350772000     -1.052400000      4.126420000
H       -3.323754000     -2.100280000      5.099137000
C       -6.293967000     -1.361211000     -0.127131000
C       -6.666732000     -1.272576000     -1.612561000
H       -7.755950000     -1.234860000     -1.720956000
H       -6.310799000     -2.142600000     -2.176462000
H       -6.257457000     -0.367103000     -2.079361000
C       -6.915427000     -2.644627000      0.455941000
H       -6.720998000     -2.738515000      1.529724000
H       -6.507622000     -3.533264000     -0.038841000
H       -8.002592000     -2.642282000      0.314004000
C       -6.884500000     -0.132502000      0.591042000
H       -7.972644000     -0.100567000      0.461621000
H       -6.468773000      0.797844000      0.184173000
H       -6.679657000     -0.147266000      1.666662000
C        2.364736000      0.292547000      3.257941000
H        2.521693000      1.329989000      2.939397000
H       -1.355543000     -6.008691000      1.450073000
H        0.052148000     -6.771166000      0.635869000
H       -0.179593000     -6.959899000      2.392121000
H        2.074279000      0.270207000      4.313059000
H        3.287061000     -0.278100000      3.103825000
C        0.987901000     -4.423772000     -2.713953000
C        2.129933000     -3.437730000     -2.991428000
C        2.047524000     -2.062316000     -2.343939000
C        0.922663000     -4.986117000     -1.283055000
C        0.015029000     -4.158412000     -0.339858000
C        0.565816000     -4.089169000      1.056370000
H        0.026187000     -3.962794000     -2.977568000
H        3.086710000     -3.910864000     -2.734597000
H        1.093434000     -1.588987000     -2.578661000
H        1.937349000     -5.043600000     -0.875385000
H       -1.005557000     -4.555460000     -0.337358000
H        1.116271000     -5.265894000     -3.404997000
H        2.169470000     -3.257234000     -4.075010000
H        2.843916000     -1.413766000     -2.720156000
H        0.553550000     -6.016345000     -1.322180000
H       -0.039668000     -3.130056000     -0.686798000
O        2.109826000     -2.077593000     -0.915361000
O        1.156711000     -3.107486000      1.496288000
C        6.534777000     -3.206603000     -0.005271000
C        6.598258000     -1.939663000     -0.856551000
C        5.371494000     -1.715829000     -1.730056000
C        5.297413000     -3.303957000      0.888248000
C        3.974574000     -3.358346000      0.114026000
C        3.437773000     -1.972831000     -0.230099000
H        6.560703000     -4.083716000     -0.669607000
H        6.713905000     -1.054091000     -0.218554000
H        5.090303000     -2.631446000     -2.269386000
H        5.257783000     -2.460330000      1.588357000
H        3.205344000     -3.817106000      0.733698000
H        7.437215000     -3.266987000      0.615507000
H        7.481056000     -1.981517000     -1.508329000
H        5.574823000     -0.946216000     -2.481233000
H        5.376622000     -4.210821000      1.499385000
H        4.080522000     -3.968178000     -0.790159000
O        4.266940000     -1.183779000     -0.998512000
O        3.073265000     -1.290649000      0.886203000
Ti       1.211146000     -0.918036000      0.856436000
138
7aox   E = -3605.0366843
Fe      -4.039168000      0.304422000     -0.651488000
S       -1.432001000     -1.284747000     -2.451260000
S       -1.590343000      0.830958000      1.868532000
O        5.487234000     -2.935254000      0.491509000
O        1.767277000     -0.252742000     -2.114934000
O        0.205299000     -1.629632000     -0.009691000
O        0.164466000      1.239105000     -0.441941000
C        4.574025000     -3.638601000     -0.346924000
C       -0.804819000     -2.497347000     -0.061685000
C       -1.001642000     -3.448187000      0.972479000
C       -2.100938000     -4.307545000      0.858072000
H       -2.257148000     -5.027927000      1.648392000
C       -2.991383000     -4.313503000     -0.222026000
C       -2.750176000     -3.392561000     -1.241238000
H       -3.370500000     -3.386195000     -2.131436000
C       -1.699337000     -2.481826000     -1.157409000
C       -0.050886000     -3.541233000      2.175064000
C       -0.435856000     -4.681889000      3.129913000
H        0.279575000     -4.709273000      3.958690000
H       -0.402409000     -5.660830000      2.637926000
H       -1.432078000     -4.543018000      3.566764000
C        1.386782000     -3.808629000      1.686590000
H        1.773074000     -2.997355000      1.068898000
H        1.425090000     -4.739924000      1.108788000
H        2.055917000     -3.919254000      2.548454000
C       -0.105591000     -2.229401000      2.976788000
H        0.552509000     -2.291404000      3.851188000
H       -1.123366000     -2.032572000      3.335772000
H        0.210863000     -1.379811000      2.370893000
C       -4.172920000     -5.283276000     -0.327238000
C       -4.213150000     -6.283819000      0.835607000
H       -3.309836000     -6.903393000      0.868230000
H       -5.069216000     -6.955984000      0.713313000
H       -4.325991000     -5.784207000      1.804997000
C       -4.073933000     -6.078332000     -1.643232000
H       -4.116259000     -5.429097000     -2.524547000
H       -4.904284000     -6.789796000     -1.719447000
H       -3.135868000     -6.642108000     -1.686983000
C       -5.485538000     -4.476217000     -0.312255000
H       -5.515129000     -3.735806000     -1.121184000
H       -5.600844000     -3.950241000      0.643504000
H       -6.349275000     -5.139690000     -0.436115000
C       -2.861819000     -0.262012000     -2.330484000
C       -4.250461000     -0.595582000     -2.496972000
H       -4.651122000     -1.588058000     -2.646202000
C       -5.002368000      0.616205000     -2.456334000
H       -6.078926000      0.699311000     -2.538971000
C       -4.091913000      1.690648000     -2.232873000
H       -4.355186000      2.730795000     -2.088231000
C       -2.783192000      1.150000000     -2.155440000
H       -1.878705000      1.687717000     -1.916655000
C       -3.216895000      0.472668000      1.345303000
C       -3.689721000     -0.854319000      1.112564000
H       -3.082942000     -1.750719000      1.140463000
C       -5.070658000     -0.785888000      0.780905000
H       -5.697319000     -1.630452000      0.527418000
C       -5.461584000      0.586833000      0.785129000
H       -6.446320000      0.974069000      0.554723000
C       -4.307996000      1.369535000      1.094634000
H       -4.251945000      2.448513000      1.144063000
C       -0.378897000      2.384021000     -0.044169000
C       -1.250678000      2.386582000      1.069005000
C       -1.818616000      3.565898000      1.557984000
H       -2.424850000      3.510902000      2.455907000
C       -1.601084000      4.775076000      0.906400000
C       -0.779802000      4.745065000     -0.232888000
H       -0.613632000      5.683322000     -0.747164000
C       -0.151678000      3.606312000     -0.740362000
C        0.744977000      3.690614000     -1.991319000
C        2.206739000      3.385770000     -1.616726000
H        2.845276000      3.499225000     -2.501076000
H        2.332057000      2.368588000     -1.248483000
H        2.568253000      4.082943000     -0.851616000
C        0.282543000      2.698177000     -3.076208000
H       -0.734012000      2.936437000     -3.413130000
H        0.323371000      1.661322000     -2.736252000
H        0.939861000      2.781536000     -3.949619000
C        0.714349000      5.094259000     -2.618122000
H        1.120845000      5.859745000     -1.947068000
H       -0.297771000      5.392190000     -2.917056000
H        1.334889000      5.095535000     -3.520473000
C       -2.208023000      6.099855000      1.375775000
C       -3.070824000      5.926655000      2.632408000
H       -3.484175000      6.895129000      2.933046000
H       -2.489161000      5.541987000      3.478278000
H       -3.918013000      5.251420000      2.457792000
C       -1.075361000      7.093227000      1.699578000
H       -0.448937000      7.298725000      0.824977000
H       -0.428609000      6.702104000      2.493020000
H       -1.492995000      8.048118000      2.039156000
C       -3.095116000      6.676862000      0.255583000
H       -3.538759000      7.627536000      0.573206000
H       -3.911585000      5.986938000      0.009419000
H       -2.527220000      6.867357000     -0.661369000
C        2.783792000     -0.886451000     -2.857236000
H        2.605012000     -1.967945000     -2.895145000
H        3.883673000     -2.946827000     -0.836196000
H        5.094226000     -4.258794000     -1.085511000
H        4.005345000     -4.284163000      0.323489000
H        2.773608000     -0.484055000     -3.875947000
H        3.750459000     -0.689446000     -2.383737000
C        6.903320000      0.529379000     -2.065979000
C        6.740441000      1.229792000     -0.699861000
C        5.303039000      1.428154000     -0.257102000
C        7.470312000     -0.897541000     -2.023886000
C        6.520911000     -1.987750000     -1.524419000
C        6.421529000     -2.098344000     -0.018266000
H        5.942609000      0.520147000     -2.601653000
H        7.270126000      0.665660000      0.072120000
H        4.760923000      2.102108000     -0.933275000
H        8.381894000     -0.913350000     -1.415182000
H        6.860107000     -2.967839000     -1.890400000
H        7.581123000      1.126120000     -2.687965000
H        7.192516000      2.229482000     -0.736032000
H        5.287208000      1.877569000      0.743035000
H        7.769768000     -1.168231000     -3.044149000
H        5.518262000     -1.843908000     -1.939687000
O        4.615382000      0.171441000     -0.257444000
O        7.143078000     -1.522174000      0.762847000
C        2.605504000      0.692919000      3.828860000
C        1.754998000      1.527115000      2.874305000
C        2.482953000      2.063211000      1.653570000
C        3.232329000     -0.551622000      3.200245000
C        4.244003000     -0.271024000      2.092072000
C        3.649429000     -0.043446000      0.712773000
H        3.402140000      1.326937000      4.244896000
H        0.909546000      0.925837000      2.515344000
H        3.462453000      2.480881000      1.909868000
H        2.454844000     -1.212393000      2.802310000
H        4.898028000     -1.135136000      1.952075000
H        1.979498000      0.390751000      4.677872000
H        1.320704000      2.381730000      3.408964000
H        1.899038000      2.845149000      1.164256000
H        3.741567000     -1.118589000      3.988145000
H        4.900073000      0.565298000      2.359129000
O        2.664495000      1.069651000      0.631565000
O        2.850490000     -1.063147000      0.284879000
Ti       1.301703000     -0.231572000     -0.407660000
138
TS4aox  E = -3605.0280034  Imaginary frequency =260.16i
Fe      -4.054644000     -0.130747000     -0.660791000
S       -1.189052000     -1.302715000     -2.369021000
S       -1.739111000      0.707226000      1.891698000
O        5.588297000     -2.570265000      0.169623000
O        1.755923000      0.050223000     -2.061932000
O        0.378606000     -1.464371000      0.159237000
O       -0.007182000      1.314874000     -0.386992000
C        4.799408000     -3.226230000     -0.822139000
C       -0.488824000     -2.467164000      0.028915000
C       -0.600358000     -3.466806000      1.032222000
C       -1.563501000     -4.465875000      0.852273000
H       -1.653412000     -5.217993000      1.623265000
C       -2.393998000     -4.570835000     -0.269371000
C       -2.231975000     -3.604217000     -1.260502000
H       -2.800622000     -3.666153000     -2.182454000
C       -1.326781000     -2.555543000     -1.109001000
C        0.310512000     -3.469117000      2.267194000
C        0.029071000     -4.658494000      3.198438000
H        0.712613000     -4.610163000      4.052954000
H        0.196401000     -5.621556000      2.702439000
H       -0.991983000     -4.643015000      3.598411000
C        1.779991000     -3.576496000      1.812013000
H        2.080346000     -2.749062000      1.167748000
H        1.935902000     -4.514948000      1.266100000
H        2.442669000     -3.583829000      2.685732000
C        0.078984000     -2.185297000      3.083398000
H        0.731814000     -2.171095000      3.963993000
H       -0.959150000     -2.132666000      3.434697000
H        0.280359000     -1.293074000      2.491190000
C       -3.427509000     -5.687851000     -0.445875000
C       -3.384670000     -6.709349000      0.698406000
H       -2.408229000     -7.202453000      0.764444000
H       -4.135837000     -7.487632000      0.525892000
H       -3.606919000     -6.249886000      1.668718000
C       -3.164227000     -6.434186000     -1.767641000
H       -3.253983000     -5.777519000     -2.639874000
H       -3.887233000     -7.248370000     -1.893930000
H       -2.157815000     -6.866430000     -1.775757000
C       -4.836141000     -5.063816000     -0.480417000
H       -4.929474000     -4.318474000     -1.279821000
H       -5.062212000     -4.575439000      0.475497000
H       -5.597135000     -5.833978000     -0.652113000
C       -2.763056000     -0.514245000     -2.301572000
C       -4.079362000     -1.059052000     -2.501889000
H       -4.319212000     -2.102187000     -2.649097000
C       -5.010168000      0.021573000     -2.493232000
H       -6.084173000     -0.063901000     -2.602420000
C       -4.283426000      1.224957000     -2.258150000
H       -4.708357000      2.212488000     -2.130052000
C       -2.909272000      0.895043000     -2.142125000
H       -2.107776000      1.572191000     -1.888940000
C       -3.297776000      0.138003000      1.349512000
C       -3.588517000     -1.239287000      1.109456000
H       -2.869336000     -2.047770000      1.146983000
C       -4.960058000     -1.352254000      0.752489000
H       -5.465342000     -2.271274000      0.487151000
C       -5.528645000     -0.043197000      0.750023000
H       -6.551572000      0.211390000      0.501901000
C       -4.493886000      0.883735000      1.079597000
H       -4.582087000      1.960474000      1.129201000
C       -0.704175000      2.380984000     -0.018239000
C       -1.595307000      2.283474000      1.074968000
C       -2.323207000      3.384751000      1.532119000
H       -2.937605000      3.263112000      2.417848000
C       -2.249754000      4.603905000      0.866638000
C       -1.396608000      4.670794000     -0.247596000
H       -1.336073000      5.618369000     -0.768334000
C       -0.610793000      3.618386000     -0.718753000
C        0.322925000      3.805770000     -1.929233000
C        1.793080000      3.685642000     -1.482654000
H        2.453413000      3.864467000     -2.340401000
H        2.026962000      2.700303000     -1.080109000
H        2.027945000      4.433777000     -0.716544000
C        0.027821000      2.761279000     -3.023539000
H       -0.991440000      2.883400000     -3.410888000
H        0.161996000      1.737526000     -2.669306000
H        0.712967000      2.911362000     -3.866591000
C        0.152426000      5.193115000     -2.569785000
H        0.429937000      6.004489000     -1.887054000
H       -0.873140000      5.364204000     -2.918179000
H        0.810039000      5.267129000     -3.442523000
C       -3.041848000      5.841218000      1.297109000
C       -3.909778000      5.570591000      2.532810000
H       -4.458601000      6.478372000      2.804837000
H       -3.306590000      5.279805000      3.400752000
H       -4.652599000      4.784476000      2.347200000
C       -2.063225000      6.982934000      1.634022000
H       -1.445894000      7.260127000      0.772835000
H       -1.392055000      6.692891000      2.450169000
H       -2.615411000      7.876789000      1.946739000
C       -3.965545000      6.277742000      0.143432000
H       -4.541896000      7.164499000      0.431673000
H       -4.674357000      5.480539000     -0.112179000
H       -3.401654000      6.529519000     -0.761137000
C        2.851994000      0.024237000     -2.934523000
H        2.633464000     -0.658907000     -3.763517000
H        4.132497000     -2.519453000     -1.322687000
H        5.424264000     -3.755796000     -1.549527000
H        4.192243000     -3.947621000     -0.274514000
H        3.021830000      1.032569000     -3.331895000
H        3.749068000     -0.302647000     -2.399866000
C        7.054042000      1.228072000     -1.804317000
C        6.733198000      1.752368000     -0.386391000
C        5.252461000      1.859851000     -0.082996000
C        7.687808000     -0.169136000     -1.883812000
C        6.752108000     -1.350613000     -1.619809000
C        6.523784000     -1.651905000     -0.154395000
H        6.145431000      1.243881000     -2.424390000
H        7.205662000      1.115897000      0.366443000
H        4.744370000      2.550889000     -0.765313000
H        8.539743000     -0.228402000     -1.196765000
H        7.169596000     -2.262814000     -2.070020000
H        7.750396000      1.925070000     -2.284935000
H        7.145284000      2.761487000     -0.257730000
H        5.080858000      2.212089000      0.937369000
H        8.091779000     -0.293210000     -2.896067000
H        5.785442000     -1.192467000     -2.111004000
O        4.603019000      0.590697000     -0.291910000
O        7.139975000     -1.137061000      0.752503000
C        2.653748000      0.838747000      3.805149000
C        1.623115000      1.640053000      3.009629000
C        2.127234000      2.244266000      1.710379000
C        3.257892000     -0.382321000      3.099685000
C        4.321637000     -0.083639000      2.043723000
C        3.818898000      0.030075000      0.633001000
H        3.464951000      1.508378000      4.127402000
H        0.771681000      0.991348000      2.764937000
H        3.050750000      2.816322000      1.877717000
H        2.469888000     -0.986977000      2.643206000
H        5.035806000     -0.914641000      1.974567000
H        2.167341000      0.492819000      4.726141000
H        1.228605000      2.450226000      3.637525000
H        1.385052000      2.936226000      1.295987000
H        3.721775000     -1.016884000      3.863367000
H        4.916006000      0.792217000      2.317450000
O        2.398006000      1.251543000      0.740647000
O        3.050649000     -0.884855000      0.146480000
Ti       1.326663000      0.024578000     -0.345906000
138
8aox   E = -3605.0448215
Fe       4.565395000      1.048935000     -0.991627000
S        1.421838000      1.787117000     -2.406930000
S        2.575590000     -0.304666000      1.646015000
O      -13.057969000     -0.161785000     -0.208640000
O       -0.917311000     -0.744952000     -2.215288000
O       -0.024796000      1.196839000      0.088447000
O        1.348516000     -1.331168000     -0.807657000
C      -14.158259000      0.747905000     -0.331018000
C        0.599541000      2.368864000      0.141201000
C        0.504229000      3.196497000      1.289876000
C        1.236816000      4.389140000      1.291611000
H        1.180970000      5.009716000      2.175057000
C        2.007106000      4.845729000      0.214318000
C        2.024174000      4.047426000     -0.929336000
H        2.547389000      4.378058000     -1.820549000
C        1.364533000      2.821164000     -0.958913000
C       -0.433202000      2.841346000      2.452884000
C       -0.389366000      3.890608000      3.574354000
H       -1.081725000      3.593126000      4.369511000
H       -0.700891000      4.882514000      3.227416000
H        0.607226000      3.974360000      4.024643000
C       -1.875024000      2.799016000      1.906479000
H       -1.986197000      2.057420000      1.112275000
H       -2.161435000      3.778899000      1.507074000
H       -2.569797000      2.549436000      2.718667000
C       -0.061111000      1.487025000      3.081569000
H       -0.751117000      1.258498000      3.902877000
H        0.953161000      1.518181000      3.496193000
H       -0.110531000      0.672261000      2.358484000
C        2.793819000      6.160100000      0.243688000
C        2.585441000      6.937058000      1.550313000
H        1.534113000      7.210153000      1.695506000
H        3.166271000      7.865389000      1.523784000
H        2.919173000      6.366795000      2.425249000
C        2.350382000      7.057866000     -0.926773000
H        2.537783000      6.591875000     -1.900297000
H        2.897857000      8.007432000     -0.905965000
H        1.279523000      7.278874000     -0.862396000
C        4.295959000      5.842875000      0.107802000
H        4.509072000      5.288978000     -0.814834000
H        4.639175000      5.240865000      0.958279000
H        4.887271000      6.765856000      0.087458000
C        3.126410000      1.336690000     -2.495893000
C        4.283322000      2.164967000     -2.710344000
H        4.295821000      3.245363000     -2.738805000
C        5.406777000      1.309970000     -2.897413000
H        6.430547000      1.630273000     -3.046208000
C        4.961618000     -0.036506000     -2.774274000
H        5.591122000     -0.917170000     -2.796833000
C        3.564961000     -0.021293000     -2.532115000
H        2.924651000     -0.865442000     -2.323409000
C        3.992660000      0.503058000      1.054820000
C        4.085894000      1.919064000      0.893354000
H        3.281393000      2.624609000      1.057335000
C        5.408525000      2.233197000      0.468903000
H        5.781094000      3.227818000      0.262368000
C        6.128094000      1.010278000      0.317093000
H        7.152917000      0.905450000     -0.016826000
C        5.237578000     -0.062785000      0.624539000
H        5.453136000     -1.122177000      0.581097000
C        2.086335000     -2.265568000     -0.199737000
C        2.785040000     -1.940388000      0.980615000
C        3.577717000     -2.873901000      1.654761000
H        4.062107000     -2.568702000      2.576074000
C        3.731626000     -4.158605000      1.144726000
C        3.041706000     -4.460139000     -0.041426000
H        3.152816000     -5.462338000     -0.436307000
C        2.217061000     -3.574293000     -0.736867000
C        1.441661000     -4.034112000     -1.985388000
C       -0.049764000     -4.172707000     -1.623818000
H       -0.615125000     -4.526064000     -2.494709000
H       -0.481740000     -3.219354000     -1.312697000
H       -0.186116000     -4.897854000     -0.813810000
C        1.589419000     -3.046957000     -3.159408000
H        2.646849000     -2.895781000     -3.410226000
H        1.123415000     -2.082977000     -2.946790000
H        1.100776000     -3.462377000     -4.048593000
C        1.928679000     -5.405975000     -2.482011000
H        1.744620000     -6.205127000     -1.755203000
H        2.997496000     -5.396453000     -2.726961000
H        1.382874000     -5.672915000     -3.393170000
C        4.592950000     -5.229560000      1.819688000
C        5.267281000     -4.708143000      3.095261000
H        5.874345000     -5.502236000      3.542816000
H        4.533168000     -4.394290000      3.846623000
H        5.935303000     -3.863157000      2.888012000
C        3.705489000     -6.431292000      2.198150000
H        3.232200000     -6.883431000      1.319886000
H        2.911514000     -6.126945000      2.889541000
H        4.305499000     -7.207583000      2.687164000
C        5.693066000     -5.688438000      0.843367000
H        6.318739000     -6.457921000      1.310383000
H        6.340121000     -4.849335000      0.561209000
H        5.275276000     -6.114707000     -0.075013000
C       -1.934701000     -1.114625000     -3.103258000
H       -1.829740000     -0.534185000     -4.027321000
H      -14.075062000      1.554143000      0.403686000
H      -14.186004000      1.185507000     -1.333279000
H      -15.053498000      0.153020000     -0.147794000
H       -1.847708000     -2.183242000     -3.337897000
H       -2.910526000     -0.915564000     -2.650096000
C       -8.260711000     -1.117995000     -0.318233000
C       -6.874979000     -0.536260000     -0.599413000
C       -5.775633000     -1.566237000     -0.407532000
C       -9.370454000     -0.086144000     -0.508955000
C      -10.756585000     -0.658502000     -0.241261000
C      -11.843155000      0.382704000     -0.396672000
H       -8.439126000     -1.978847000     -0.978873000
H       -6.822644000     -0.157854000     -1.627939000
H       -5.898917000     -2.400724000     -1.102629000
H       -9.337559000      0.314006000     -1.530069000
H      -10.829502000     -1.072370000      0.773600000
H       -8.293753000     -1.509286000      0.709750000
H       -6.694573000      0.324394000      0.058837000
H       -5.766147000     -1.981384000      0.606926000
H       -9.203283000      0.773387000      0.151996000
H      -10.984592000     -1.493054000     -0.917306000
O       -4.478645000     -1.032463000     -0.739981000
O      -11.658729000      1.551264000     -0.654316000
C       -3.076495000     -2.002216000      2.501371000
C       -1.657809000     -2.495464000      2.821533000
C       -0.826622000     -2.705021000      1.559983000
C       -3.164770000     -0.469092000      2.454945000
C       -4.239262000      0.052945000      1.492822000
C       -3.786463000     -0.231800000      0.075861000
H       -3.375432000     -2.425260000      1.530472000
H       -1.152495000     -1.781312000      3.484819000
H       -1.235159000     -3.547437000      0.985989000
H       -2.207326000     -0.058046000      2.131419000
H       -4.314694000      1.142579000      1.576389000
H       -3.794485000     -2.390977000      3.233435000
H       -1.684504000     -3.455873000      3.352190000
H        0.216699000     -2.942890000      1.805298000
H       -3.357642000     -0.073590000      3.459144000
H       -5.219576000     -0.364940000      1.730897000
O       -0.853456000     -1.566611000      0.732304000
O       -2.737461000      0.229365000     -0.343410000
Ti      -0.303372000     -0.501470000     -0.574397000
102
ared(ared_spin1)  E = -2835.2477998
Ti       0.098720000     -2.137403000      0.047920000
Fe      -0.219083000      2.404833000     -0.349675000
S        0.933382000     -0.088757000      1.771128000
S       -1.257399000     -0.500374000     -1.926235000
O       -0.176445000     -3.386507000     -1.196111000
O        0.838708000     -3.083704000      1.381636000
O        1.667974000     -1.423499000     -0.720874000
O       -1.594748000     -1.706968000      0.705760000
C        0.089064000     -3.687011000     -2.536166000
C        2.697767000     -0.750240000     -0.205520000
C        3.957095000     -0.730883000     -0.849731000
C        4.968864000      0.037849000     -0.264725000
H        5.930406000      0.062923000     -0.759664000
C        4.819168000      0.763614000      0.923589000
C        3.576320000      0.699228000      1.555813000
H        3.402597000      1.212636000      2.497419000
C        2.529058000     -0.021264000      0.990800000
C        4.190744000     -1.542856000     -2.130542000
C        5.625085000     -1.393598000     -2.658185000
H        5.740718000     -1.996775000     -3.565949000
H        6.369149000     -1.744881000     -1.933400000
H        5.860126000     -0.355426000     -2.921882000
C        3.954241000     -3.037589000     -1.834110000
H        2.942223000     -3.216822000     -1.465803000
H        4.663697000     -3.395645000     -1.078307000
H        4.101132000     -3.631735000     -2.745089000
C        3.234662000     -1.067368000     -3.242327000
H        3.403867000     -1.647701000     -4.158250000
H        3.409281000     -0.010372000     -3.476468000
H        2.189593000     -1.185977000     -2.949941000
C        5.944602000      1.598770000      1.542793000
C        7.226592000      1.568339000      0.700219000
H        7.628808000      0.552676000      0.607882000
H        7.996547000      2.185264000      1.177497000
H        7.060938000      1.966953000     -0.307664000
C        6.276109000      1.053549000      2.944960000
H        5.408367000      1.092510000      3.612319000
H        7.078212000      1.642992000      3.406523000
H        6.606564000      0.010210000      2.887141000
C        5.481323000      3.064104000      1.658938000
H        4.596908000      3.161084000      2.298562000
H        5.229745000      3.470844000      0.672343000
H        6.273773000      3.685702000      2.094059000
C        0.256657000      1.511043000      1.414525000
C        0.945324000      2.757971000      1.286359000
H        2.018238000      2.883629000      1.240276000
C       -0.038660000      3.780298000      1.146807000
H        0.163058000      4.829660000      0.972392000
C       -1.325970000      3.169369000      1.191090000
H       -2.276134000      3.670532000      1.058519000
C       -1.148820000      1.766360000      1.356584000
H       -1.930094000      1.021544000      1.387673000
C       -0.652306000      1.166462000     -1.901176000
C        0.742096000      1.484614000     -1.898329000
H        1.546003000      0.775567000     -1.782777000
C        0.864675000      2.898005000     -2.012986000
H        1.793486000      3.453019000     -1.983364000
C       -0.445633000      3.454992000     -2.085347000
H       -0.688816000      4.509528000     -2.118720000
C       -1.388167000      2.387883000     -2.020909000
H       -2.464255000      2.484205000     -1.998195000
C       -2.695113000     -1.070458000      0.317587000
C       -2.731366000     -0.426618000     -0.933094000
C       -3.876853000      0.234430000     -1.379450000
H       -3.867339000      0.663739000     -2.374889000
C       -4.997377000      0.333773000     -0.560651000
C       -4.932842000     -0.292774000      0.695694000
H       -5.803973000     -0.224399000      1.337214000
C       -3.830277000     -1.004175000      1.165485000
C       -3.814709000     -1.683075000      2.540625000
C       -3.588102000     -3.198455000      2.365622000
H       -3.590063000     -3.691522000      3.345850000
H       -2.632220000     -3.405369000      1.879842000
H       -4.389049000     -3.640103000      1.760701000
C       -2.690577000     -1.082671000      3.409243000
H       -2.843732000     -0.006183000      3.553162000
H       -1.708387000     -1.237862000      2.957785000
H       -2.688460000     -1.557660000      4.398190000
C       -5.140029000     -1.488669000      3.291136000
H       -5.988260000     -1.920531000      2.746324000
H       -5.352543000     -0.430027000      3.484195000
H       -5.082067000     -1.993385000      4.262095000
C       -6.266374000      1.086230000     -0.971440000
C       -6.148265000      1.698857000     -2.373100000
H       -7.073858000      2.228807000     -2.625192000
H       -5.987059000      0.932479000     -3.140236000
H       -5.327663000      2.424389000     -2.431986000
C       -7.465132000      0.118618000     -0.968587000
H       -7.632251000     -0.318941000      0.021517000
H       -7.301277000     -0.703694000     -1.674268000
H       -8.383226000      0.644108000     -1.259823000
C       -6.524191000      2.228044000      0.030679000
H       -7.428961000      2.784213000     -0.244849000
H       -5.681247000      2.929108000      0.044071000
H       -6.661910000      1.851854000      1.050081000
C        1.869224000     -4.036559000      1.323364000
H        2.821926000     -3.547884000      1.079045000
H        0.134674000     -4.775410000     -2.665008000
H       -0.706922000     -3.283701000     -3.175490000
H        1.045609000     -3.247665000     -2.845737000
H        1.959021000     -4.529431000      2.298584000
H        1.652376000     -4.791183000      0.554198000
102
ared_spin3 E = -2835.2153201
Ti       0.046957000     -2.082548000      0.215770000
Fe      -0.102458000      2.437991000     -0.285139000
S        1.095566000     -0.033790000      1.918355000
S       -1.241818000     -0.508697000     -1.914265000
O       -0.340401000     -3.380789000     -0.942372000
O        0.711080000     -3.039864000      1.579188000
O        1.606692000     -1.441949000     -0.601014000
O       -1.583109000     -1.429328000      0.843939000
C       -0.133558000     -3.818289000     -2.255290000
C        2.687700000     -0.784422000     -0.177215000
C        3.903471000     -0.843888000     -0.896824000
C        4.968580000     -0.069197000     -0.425306000
H        5.895718000     -0.096139000     -0.982011000
C        4.914070000      0.721341000      0.729191000
C        3.721034000      0.708617000      1.453930000
H        3.630949000      1.259159000      2.386052000
C        2.618980000     -0.009118000      0.999695000
C        4.046122000     -1.768646000     -2.113906000
C        5.452489000     -1.704944000     -2.727294000
H        5.505789000     -2.389505000     -3.581581000
H        6.227244000     -2.009179000     -2.013612000
H        5.694586000     -0.700824000     -3.095698000
C        3.797206000     -3.223140000     -1.663839000
H        2.801709000     -3.342117000     -1.230427000
H        4.537061000     -3.524309000     -0.912536000
H        3.885256000     -3.904918000     -2.519439000
C        3.041205000     -1.382000000     -3.216269000
H        3.151692000     -2.053805000     -4.077060000
H        3.223062000     -0.358590000     -3.565403000
H        2.010782000     -1.448056000     -2.861654000
C        6.094506000      1.563373000      1.224450000
C        7.306664000      1.478590000      0.287503000
H        7.692035000      0.455053000      0.211706000
H        8.116856000      2.107169000      0.674433000
H        7.065849000      1.832561000     -0.721892000
C        6.526938000      1.071325000      2.618760000
H        5.714048000      1.151623000      3.348590000
H        7.369770000      1.666629000      2.991791000
H        6.838688000      0.021368000      2.579941000
C        5.660196000      3.039421000      1.313944000
H        4.830985000      3.177037000      2.016922000
H        5.335530000      3.408744000      0.334086000
H        6.492592000      3.665781000      1.658203000
C        0.421427000      1.576622000      1.608132000
C        1.103522000      2.805853000      1.430411000
H        2.172762000      2.942956000      1.350681000
C        0.103089000      3.836600000      1.350178000
H        0.307353000      4.888814000      1.194324000
C       -1.168957000      3.256605000      1.570632000
H       -2.122312000      3.765497000      1.513880000
C       -0.989341000      1.854985000      1.626459000
H       -1.767163000      1.109973000      1.705782000
C       -0.595616000      1.140903000     -1.961885000
C        0.791459000      1.422357000     -2.118788000
H        1.588718000      0.700408000     -2.035893000
C        0.923590000      2.824771000     -2.160675000
H        1.857669000      3.370025000     -2.209769000
C       -0.391806000      3.412472000     -2.150961000
H       -0.613493000      4.470628000     -2.209947000
C       -1.336470000      2.365250000     -2.062534000
H       -2.411176000      2.457164000     -1.997935000
C       -2.697216000     -0.882865000      0.363149000
C       -2.720234000     -0.349306000     -0.939165000
C       -3.874109000      0.236086000     -1.465224000
H       -3.847896000      0.588294000     -2.490488000
C       -5.021381000      0.356746000     -0.687814000
C       -4.977926000     -0.182874000      0.609279000
H       -5.875822000     -0.112916000      1.212548000
C       -3.867173000     -0.816984000      1.162618000
C       -3.897434000     -1.455520000      2.558233000
C       -3.618279000     -2.967382000      2.428537000
H       -3.665363000     -3.441670000      3.416890000
H       -2.628734000     -3.156069000      2.006450000
H       -4.367841000     -3.443922000      1.785597000
C       -2.839675000     -0.810991000      3.475822000
H       -3.031941000      0.261701000      3.599076000
H       -1.830336000     -0.944296000      3.080616000
H       -2.878002000     -1.273854000      4.469765000
C       -5.265657000     -1.286994000      3.234824000
H       -6.069934000     -1.762701000      2.660830000
H       -5.522769000     -0.231417000      3.385835000
H       -5.241158000     -1.762691000      4.221719000
C       -6.303390000      1.026829000     -1.190634000
C       -6.157669000      1.551936000     -2.624881000
H       -7.091883000      2.029736000     -2.941265000
H       -5.943582000      0.744131000     -3.334457000
H       -5.360815000      2.301352000     -2.704438000
C       -7.461113000      0.010602000     -1.165461000
H       -7.648079000     -0.368254000     -0.154870000
H       -7.237220000     -0.848132000     -1.808530000
H       -8.388008000      0.475981000     -1.523407000
C       -6.645139000      2.218457000     -0.275555000
H       -7.561358000      2.715363000     -0.618280000
H       -5.833292000      2.955264000     -0.279138000
H       -6.805386000      1.902894000      0.761039000
C        1.500053000     -4.201613000      1.565673000
H        2.536645000     -3.949361000      1.305197000
H        0.884834000     -3.576525000     -2.583841000
H       -0.280636000     -4.903999000     -2.305925000
H       -0.846274000     -3.328113000     -2.930688000
H        1.483648000     -4.659775000      2.561674000
H        1.114481000     -4.920027000      0.828485000
102
ared_spin5 E = -2835.2168546
Ti      -0.057702000      2.000342000      0.209814000
Fe      -0.025758000     -2.377657000     -0.358043000
S       -1.224879000     -0.078181000      2.017958000
S        1.414548000      0.518753000     -2.019629000
O        0.336751000      3.338161000     -0.896545000
O       -0.775155000      2.927735000      1.563039000
O       -1.505665000      1.197105000     -0.630867000
O        1.521573000      1.260062000      0.839345000
C        0.291694000      3.768322000     -2.228638000
C       -2.660644000      0.671409000     -0.205359000
C       -3.846964000      0.826730000     -0.956719000
C       -4.987542000      0.157695000     -0.498545000
H       -5.894487000      0.251354000     -1.080475000
C       -5.031399000     -0.605243000      0.674182000
C       -3.865520000     -0.662680000      1.440516000
H       -3.851823000     -1.182884000      2.394047000
C       -2.693131000     -0.050259000      1.007464000
C       -3.889684000      1.759589000     -2.176569000
C       -5.287709000      1.815661000     -2.810216000
H       -5.270785000      2.503554000     -3.663248000
H       -6.044362000      2.183103000     -2.107068000
H       -5.607934000      0.836045000     -3.184778000
C       -3.527268000      3.188047000     -1.718144000
H       -2.524045000      3.231425000     -1.288106000
H       -4.240042000      3.541992000     -0.963945000
H       -3.562487000      3.878702000     -2.570324000
C       -2.904895000      1.300082000     -3.267598000
H       -2.962704000      1.972811000     -4.132740000
H       -3.150443000      0.289005000     -3.613587000
H       -1.875872000      1.301762000     -2.903684000
C       -6.291433000     -1.334937000      1.151175000
C       -7.461171000     -1.184123000      0.169627000
H       -7.763236000     -0.136659000      0.053307000
H       -8.330392000     -1.736930000      0.543891000
H       -7.214901000     -1.584696000     -0.820860000
C       -6.728914000     -0.766012000      2.514395000
H       -5.950113000     -0.887730000      3.274960000
H       -7.629080000     -1.280220000      2.873751000
H       -6.953508000      0.303702000      2.434147000
C       -5.979834000     -2.836977000      1.298764000
H       -5.186183000     -3.016869000      2.032426000
H       -5.656089000     -3.262541000      0.341725000
H       -6.870166000     -3.383593000      1.633746000
C       -0.571304000     -1.696530000      1.699616000
C       -1.283461000     -2.925199000      1.567706000
H       -2.359761000     -3.024744000      1.522073000
C       -0.331118000     -3.963859000      1.426573000
H       -0.560112000     -5.007602000      1.250510000
C        0.967584000     -3.391943000      1.481556000
H        1.905489000     -3.923012000      1.379176000
C        0.829878000     -1.985441000      1.648386000
H        1.626015000     -1.259236000      1.722630000
C        0.808807000     -1.140678000     -2.157735000
C       -0.575838000     -1.464006000     -2.293877000
H       -1.390562000     -0.755845000     -2.296488000
C       -0.674204000     -2.882064000     -2.433701000
H       -1.590384000     -3.440833000     -2.578486000
C        0.641334000     -3.418786000     -2.358867000
H        0.901455000     -4.469669000     -2.384943000
C        1.556303000     -2.346391000     -2.200515000
H        2.624302000     -2.429545000     -2.052673000
C        2.691995000      0.804101000      0.391778000
C        2.818460000      0.354229000     -0.935866000
C        4.028681000     -0.155422000     -1.413354000
H        4.080531000     -0.454070000     -2.454547000
C        5.130437000     -0.271165000     -0.571609000
C        4.985670000      0.200807000      0.743857000
H        5.849148000      0.142067000      1.396398000
C        3.814624000      0.755973000      1.256974000
C        3.740733000      1.343996000      2.673870000
C        3.405664000      2.847157000      2.576670000
H        3.384998000      3.290631000      3.580102000
H        2.429848000      3.010646000      2.113774000
H        4.164087000      3.374566000      1.986009000
C        2.665122000      0.629691000      3.515080000
H        2.888490000     -0.439719000      3.608531000
H        1.671226000      0.743758000      3.077723000
H        2.640902000      1.055926000      4.525731000
C        5.077594000      1.209693000      3.417954000
H        5.889872000      1.738244000      2.904726000
H        5.371717000      0.161121000      3.548378000
H        4.980029000      1.649230000      4.417007000
C        6.468967000     -0.861361000     -1.025185000
C        6.432336000     -1.322151000     -2.488177000
H        7.403743000     -1.745844000     -2.767502000
H        6.226427000     -0.490403000     -3.172011000
H        5.674742000     -2.098197000     -2.651047000
C        7.575915000      0.200756000     -0.882689000
H        7.686256000      0.537255000      0.153837000
H        7.351451000      1.079589000     -1.497829000
H        8.542219000     -0.206860000     -1.205097000
C        6.809782000     -2.080201000     -0.146332000
H        7.766665000     -2.519785000     -0.454471000
H        6.034562000     -2.850435000     -0.233749000
H        6.893355000     -1.808940000      0.911603000
C       -1.389768000      4.190144000      1.611017000
H       -2.461687000      4.089845000      1.396402000
H       -0.498365000      3.240762000     -2.776765000
H        0.089455000      4.845934000     -2.256673000
H        1.253728000      3.569609000     -2.716206000
H       -1.265092000      4.613179000      2.614865000
H       -0.940371000      4.867025000      0.871219000
102
ared_spin7 E = -2835.1263532
Ti      -0.304196000      2.309982000     -0.693960000
Fe       0.827291000     -2.489192000     -0.436175000
S        1.262263000      0.365633000     -2.264276000
S       -0.766755000      0.413351000      1.535016000
O       -1.014848000      3.561918000      0.490770000
O        0.355696000      3.383360000     -2.039193000
O        1.560820000      2.043587000      0.194583000
O       -1.883059000      1.232089000     -1.060552000
C       -0.616891000      3.961078000      1.766186000
C        2.539405000      1.247912000      0.037375000
C        3.645189000      1.257115000      0.980602000
C        4.611461000      0.274328000      0.853080000
H        5.420426000      0.253989000      1.570221000
C        4.602002000     -0.701475000     -0.165953000
C        3.573472000     -0.650603000     -1.119841000
H        3.588369000     -1.341178000     -1.952571000
C        2.554674000      0.280680000     -1.042859000
C        3.678450000      2.296605000      2.099764000
C        4.960764000      2.191081000      2.938245000
H        4.950247000      2.971196000      3.706915000
H        5.862614000      2.338077000      2.331598000
H        5.039609000      1.227593000      3.456174000
C        3.624511000      3.717346000      1.497779000
H        2.705343000      3.881389000      0.933485000
H        4.479136000      3.888917000      0.832470000
H        3.669954000      4.457992000      2.304831000
C        2.475931000      2.073598000      3.042621000
H        2.498550000      2.816268000      3.849056000
H        2.519619000      1.078399000      3.501252000
H        1.527065000      2.173249000      2.514948000
C        5.677247000     -1.777884000     -0.294719000
C        6.720465000     -1.708277000      0.828062000
H        7.270553000     -0.760370000      0.816277000
H        7.451788000     -2.513485000      0.698551000
H        6.264390000     -1.833310000      1.817046000
C        6.404004000     -1.607581000     -1.644980000
H        5.723993000     -1.718393000     -2.496117000
H        7.188550000     -2.366855000     -1.745553000
H        6.872040000     -0.619507000     -1.714614000
C        5.003727000     -3.164986000     -0.243699000
H        4.238461000     -3.283322000     -1.018725000
H        4.521467000     -3.323832000      0.726247000
H        5.752736000     -3.952953000     -0.386117000
C        0.649839000     -1.300960000     -2.280278000
C        1.320929000     -2.525301000     -2.623688000
H        2.333418000     -2.628165000     -2.988437000
C        0.365644000     -3.575088000     -2.525773000
H        0.570815000     -4.624207000     -2.699939000
C       -0.874701000     -3.015426000     -2.142921000
H       -1.785039000     -3.563153000     -1.935491000
C       -0.706497000     -1.619421000     -1.984196000
H       -1.441906000     -0.901617000     -1.655257000
C       -0.060615000     -1.207036000      1.521167000
C        1.325701000     -1.461420000      1.681701000
H        2.100220000     -0.719400000      1.813731000
C        1.526506000     -2.871876000      1.621701000
H        2.465141000     -3.384644000      1.787280000
C        0.247683000     -3.490483000      1.445595000
H        0.049794000     -4.554523000      1.407234000
C       -0.723575000     -2.458464000      1.356055000
H       -1.780090000     -2.584725000      1.165522000
C       -2.780824000      0.645314000     -0.295641000
C       -2.429176000      0.134715000      0.975529000
C       -3.344197000     -0.540081000      1.788591000
H       -3.011176000     -0.882617000      2.762517000
C       -4.643179000     -0.761569000      1.347728000
C       -4.988064000     -0.247177000      0.082210000
H       -6.004951000     -0.403530000     -0.259838000
C       -4.120931000      0.453464000     -0.747825000
C       -4.565037000      1.019003000     -2.102227000
C       -4.394611000      2.551920000     -2.096393000
H       -4.711525000      2.966668000     -3.061829000
H       -3.355437000      2.838141000     -1.923077000
H       -5.011443000      3.004554000     -1.311172000
C       -3.722401000      0.403363000     -3.238013000
H       -3.815104000     -0.689873000     -3.241901000
H       -2.667681000      0.663732000     -3.133876000
H       -4.074813000      0.775937000     -4.208111000
C       -6.040297000      0.711274000     -2.397644000
H       -6.710052000      1.147056000     -1.646387000
H       -6.233682000     -0.367324000     -2.452761000
H       -6.311291000      1.143003000     -3.367828000
C       -5.689786000     -1.511902000      2.175082000
C       -5.128767000     -1.991482000      3.520121000
H       -5.905452000     -2.529898000      4.075340000
H       -4.797732000     -1.152923000      4.143857000
H       -4.282744000     -2.676466000      3.386384000
C       -6.887902000     -0.584747000      2.455751000
H       -7.364616000     -0.244804000      1.530106000
H       -6.567893000      0.303305000      3.012361000
H       -7.647821000     -1.108375000      3.049477000
C       -6.170049000     -2.746599000      1.387735000
H       -6.924509000     -3.298933000      1.962057000
H       -5.333188000     -3.424275000      1.181005000
H       -6.619477000     -2.468264000      0.428429000
C        0.862468000      4.681800000     -1.911668000
H        1.887917000      4.668295000     -1.506064000
H        0.433775000      4.297096000      1.782043000
H       -1.239722000      4.800372000      2.112342000
H       -0.713423000      3.150396000      2.508331000
H        0.896746000      5.168720000     -2.897165000
H        0.238312000      5.290048000     -1.239486000
120
1ared   E = -3220.2415426
Fe      -0.659974000     -3.383657000      0.169085000
S        0.421630000     -0.637435000     -1.706586000
S       -1.415334000     -0.810990000      2.428981000
O        0.726443000      2.099710000      2.667111000
O        1.241114000      2.486387000     -0.344754000
O        1.507412000      0.142179000      0.962277000
O       -1.337058000      1.379233000      0.436253000
C        0.825935000      1.829115000      4.029548000
C        2.419380000     -0.464391000      0.199223000
C        3.724416000     -0.709248000      0.694645000
C        4.616405000     -1.381466000     -0.149139000
H        5.613252000     -1.575500000      0.222034000
C        4.300225000     -1.811082000     -1.442065000
C        3.009656000     -1.545047000     -1.902007000
H        2.702891000     -1.841415000     -2.901185000
C        2.070852000     -0.907024000     -1.095920000
C        4.155253000     -0.244228000      2.096955000
C        5.587024000     -0.690193000      2.434147000
H        5.839181000     -0.353924000      3.446332000
H        6.328010000     -0.256190000      1.752214000
H        5.692825000     -1.781420000      2.414155000
C        4.122209000      1.294421000      2.174540000
H        3.113514000      1.687920000      2.039132000
H        4.776267000      1.736262000      1.413780000
H        4.477837000      1.626019000      3.158686000
C        3.226744000     -0.831722000      3.177018000
H        3.559334000     -0.506012000      4.170966000
H        3.249836000     -1.927545000      3.157236000
H        2.195337000     -0.503996000      3.040035000
C        5.292758000     -2.549933000     -2.345241000
C        6.654255000     -2.761204000     -1.669995000
H        7.133036000     -1.808809000     -1.413410000
H        7.325997000     -3.295110000     -2.352030000
H        6.566555000     -3.360271000     -0.755939000
C        5.515429000     -1.736771000     -3.634579000
H        4.582048000     -1.590089000     -4.188546000
H        6.219925000     -2.253843000     -4.298216000
H        5.925820000     -0.747188000     -3.402603000
C        4.715159000     -3.932830000     -2.704756000
H        3.762634000     -3.848505000     -3.239382000
H        4.541187000     -4.526772000     -1.799747000
H        5.410200000     -4.485615000     -3.349256000
C       -0.294118000     -2.244032000     -1.509773000
C        0.321456000     -3.530414000     -1.615305000
H        1.384305000     -3.713636000     -1.695853000
C       -0.706235000     -4.515591000     -1.517890000
H       -0.554431000     -5.587897000     -1.509973000
C       -1.951604000     -3.841300000     -1.348074000
H       -2.914853000     -4.309173000     -1.190205000
C       -1.698815000     -2.440518000     -1.336807000
H       -2.429985000     -1.657719000     -1.204278000
C       -0.866146000     -2.440157000      1.977946000
C        0.503776000     -2.770026000      1.734741000
H        1.305226000     -2.057924000      1.651449000
C        0.597151000     -4.179413000      1.570134000
H        1.496577000     -4.726624000      1.317804000
C       -0.711783000     -4.729421000      1.704707000
H       -0.982434000     -5.770043000      1.576049000
C       -1.617024000     -3.660913000      1.962075000
H       -2.686055000     -3.753578000      2.088484000
C       -2.426110000      0.623980000      0.312987000
C       -2.648997000     -0.447017000      1.199356000
C       -3.799364000     -1.231524000      1.102695000
H       -3.944287000     -2.014292000      1.835468000
C       -4.719686000     -1.031051000      0.080610000
C       -4.479108000      0.040259000     -0.793423000
H       -5.201838000      0.219043000     -1.580359000
C       -3.377815000      0.891655000     -0.707492000
C       -3.232078000      2.099473000     -1.643421000
C       -3.347024000      3.378224000     -0.792522000
H       -3.266732000      4.264057000     -1.436946000
H       -2.558974000      3.421979000     -0.038150000
H       -4.318846000      3.416834000     -0.285345000
C       -1.884149000      2.082881000     -2.388750000
H       -1.776483000      1.164552000     -2.976871000
H       -1.032735000      2.149230000     -1.710987000
H       -1.839676000      2.932977000     -3.082916000
C       -4.339847000      2.140602000     -2.707690000
H       -5.338967000      2.231761000     -2.265229000
H       -4.322875000      1.253157000     -3.352037000
H       -4.187869000      3.016275000     -3.349339000
C       -5.951327000     -1.918099000     -0.117858000
C       -5.980739000     -3.090605000      0.871374000
H       -6.860385000     -3.716157000      0.680724000
H       -6.040878000     -2.747074000      1.910682000
H       -5.091336000     -3.724491000      0.767785000
C       -7.227283000     -1.078546000      0.079802000
H       -7.273999000     -0.245154000     -0.629933000
H       -7.261890000     -0.658467000      1.091509000
H       -8.122653000     -1.695703000     -0.067754000
C       -5.935621000     -2.500379000     -1.544481000
H       -6.799769000     -3.158609000     -1.699075000
H       -5.023520000     -3.082757000     -1.716834000
H       -5.976285000     -1.715988000     -2.307554000
C        2.572643000      2.788388000     -0.651555000
H        2.959561000      3.556385000      0.030446000
H        1.881351000      1.727518000      4.315217000
H        0.378829000      2.652681000      4.601912000
H        0.300969000      0.897284000      4.277069000
H        3.205807000      1.895401000     -0.578987000
H        2.626833000      3.162035000     -1.682579000
C        0.318214000      6.893693000     -1.953467000
C        1.648008000      6.388828000     -1.392573000
C        1.742555000      6.397994000      0.128721000
C       -0.900975000      6.095356000     -1.494246000
C       -1.086962000      6.083952000      0.034832000
C       -0.199693000      5.052208000      0.691232000
H        0.185326000      7.946006000     -1.660267000
H        1.844114000      5.365889000     -1.735279000
H        1.336878000      7.326645000      0.553068000
H       -0.839191000      5.059783000     -1.852494000
H       -2.109371000      5.801958000      0.290977000
H        0.365295000      6.882418000     -3.049566000
H        2.462290000      7.015028000     -1.780060000
H        2.784598000      6.316198000      0.446183000
H       -1.802675000      6.526964000     -1.944283000
H       -0.899358000      7.084391000      0.446371000
O        1.124321000      5.260089000      0.748304000
O       -0.646309000      4.016702000      1.141219000
Ti       0.396089000      1.615228000      0.989106000
120
TS1ared  E = -3220.2305788  Imaginary frequency =236.98i
Ti       0.006172000      1.770515000      0.398306000
Fe      -0.307440000     -3.060616000     -1.419897000
S       -0.783612000     -1.164768000      1.433508000
S        1.559935000     -0.191656000     -2.161423000
O        0.163006000      2.959658000     -1.145803000
O       -0.775964000      1.748945000      2.009301000
O       -1.483624000      1.030292000     -0.474360000
O        1.614921000      0.938988000      0.569991000
C        0.031076000      2.829085000     -2.532431000
C       -2.565694000      0.435995000      0.051297000
C       -3.869707000      0.869470000     -0.291468000
C       -4.951028000      0.177418000      0.265619000
H       -5.948087000      0.502716000      0.002472000
C       -4.820914000     -0.900259000      1.147556000
C       -3.524780000     -1.285885000      1.489870000
H       -3.353086000     -2.096566000      2.192424000
C       -2.413471000     -0.648469000      0.944553000
C       -4.093507000      2.043052000     -1.257795000
C       -5.584129000      2.377438000     -1.426473000
H       -5.687197000      3.219389000     -2.120616000
H       -6.048623000      2.672847000     -0.477934000
H       -6.152768000      1.539090000     -1.845802000
C       -3.396603000      3.318277000     -0.741485000
H       -2.311122000      3.216064000     -0.717449000
H       -3.745814000      3.568986000      0.267104000
H       -3.635744000      4.164334000     -1.398518000
C       -3.542155000      1.666946000     -2.645518000
H       -3.674880000      2.499483000     -3.348420000
H       -4.069215000      0.793435000     -3.047218000
H       -2.479024000      1.432017000     -2.592057000
C       -6.019015000     -1.648404000      1.740284000
C       -7.360351000     -1.091499000      1.245413000
H       -7.494804000     -0.041456000      1.530671000
H       -8.183828000     -1.662237000      1.689973000
H       -7.455310000     -1.167678000      0.155765000
C       -5.987152000     -1.533856000      3.276226000
H       -5.069755000     -1.959344000      3.696788000
H       -6.836784000     -2.068811000      3.719001000
H       -6.042286000     -0.484417000      3.587668000
C       -5.936043000     -3.133081000      1.335195000
H       -5.017479000     -3.603283000      1.703167000
H       -5.953659000     -3.238423000      0.243960000
H       -6.784783000     -3.693381000      1.747204000
C       -0.604326000     -2.699796000      0.576630000
C       -1.597108000     -3.592377000      0.065349000
H       -2.659855000     -3.395499000      0.028246000
C       -0.924249000     -4.739933000     -0.453016000
H       -1.396595000     -5.573781000     -0.957251000
C        0.477373000     -4.556281000     -0.263625000
H        1.260726000     -5.226864000     -0.593309000
C        0.676411000     -3.297766000      0.370999000
H        1.624675000     -2.853178000      0.633757000
C        0.491507000     -1.553133000     -2.546177000
C       -0.935024000     -1.446797000     -2.504106000
H       -1.473413000     -0.614542000     -2.076801000
C       -1.478846000     -2.646557000     -3.041519000
H       -2.531127000     -2.895750000     -3.093946000
C       -0.396164000     -3.498717000     -3.414670000
H       -0.484821000     -4.505487000     -3.803598000
C        0.822577000     -2.825806000     -3.115493000
H        1.820536000     -3.214473000     -3.264505000
C        2.452633000     -0.091105000      0.434277000
C        2.547569000     -0.760862000     -0.799780000
C        3.416149000     -1.842172000     -0.957697000
H        3.463946000     -2.316217000     -1.929546000
C        4.167313000     -2.318252000      0.110803000
C        4.083281000     -1.609375000      1.320377000
H        4.693922000     -1.951351000      2.147431000
C        3.271615000     -0.492662000      1.520682000
C        3.265188000      0.269804000      2.854180000
C        3.563799000      1.765288000      2.613500000
H        3.659630000      2.281230000      3.577070000
H        2.764404000      2.253072000      2.052778000
H        4.507347000      1.890493000      2.067571000
C        1.898648000      0.121349000      3.548267000
H        1.654989000     -0.935829000      3.704490000
H        1.092354000      0.575050000      2.971558000
H        1.926296000      0.613479000      4.529169000
C        4.338884000     -0.265450000      3.815065000
H        5.346970000     -0.191328000      3.388997000
H        4.156068000     -1.308578000      4.099409000
H        4.323936000      0.327495000      4.736410000
C        5.048350000     -3.566443000      0.016186000
C        4.968118000     -4.224105000     -1.367865000
H        5.594154000     -5.123528000     -1.388031000
H        5.326404000     -3.554968000     -2.158994000
H        3.942008000     -4.527015000     -1.610154000
C        6.515797000     -3.190797000      0.293135000
H        6.640971000     -2.753187000      1.289560000
H        6.874276000     -2.460172000     -0.441020000
H        7.157433000     -4.079016000      0.235761000
C        4.572636000     -4.595401000      1.060417000
H        5.179523000     -5.507768000      1.003838000
H        3.524879000     -4.867711000      0.888158000
H        4.650660000     -4.206459000      2.081222000
C       -1.685671000      2.580103000      2.675839000
H       -2.700211000      2.397693000      2.296845000
H       -0.581348000      3.651928000     -2.926068000
H        1.017148000      2.837479000     -3.018771000
H       -0.452297000      1.877637000     -2.773075000
H       -1.657698000      2.355225000      3.748462000
H       -1.417948000      3.632588000      2.515618000
C        3.522151000      6.296574000     -0.762100000
C        2.199303000      7.065775000     -0.788497000
C        1.006537000      6.269370000     -1.303556000
C        3.483330000      4.979893000      0.017747000
C        2.491912000      3.962603000     -0.568723000
C        1.084831000      4.205132000     -0.068105000
H        3.825637000      6.078312000     -1.797030000
H        1.944455000      7.425241000      0.217140000
H        1.240633000      5.717974000     -2.222630000
H        3.241186000      5.159479000      1.073421000
H        2.743443000      2.944128000     -0.268081000
H        4.301522000      6.946496000     -0.344522000
H        2.311577000      7.955380000     -1.422459000
H        0.164567000      6.932136000     -1.516823000
H        4.482828000      4.529699000      0.003950000
H        2.525890000      3.992415000     -1.663319000
O        0.490921000      5.374556000     -0.305628000
O        0.676336000      3.616656000      0.990988000
120
2ared   E = -3220.246603
Ti      -0.673220000      1.516009000      0.528528000
Fe       1.281502000     -2.715985000     -1.508808000
S        0.019347000     -1.326451000      1.372711000
S        1.490262000      0.720157000     -2.074848000
O       -0.875022000      2.728064000     -1.258042000
O       -1.249180000      1.114347000      2.172387000
O       -1.794339000      0.301001000     -0.365059000
O        1.141561000      1.702746000      0.692247000
C       -1.417794000      2.534259000     -2.552598000
C       -2.393821000     -0.795092000      0.132815000
C       -3.748608000     -1.076946000     -0.167212000
C       -4.305163000     -2.241304000      0.372796000
H       -5.338787000     -2.459761000      0.141740000
C       -3.611603000     -3.129690000      1.201607000
C       -2.286135000     -2.814411000      1.499020000
H       -1.698122000     -3.448063000      2.157026000
C       -1.674798000     -1.684880000      0.960663000
C       -4.570025000     -0.145334000     -1.069158000
C       -6.024748000     -0.615849000     -1.221387000
H       -6.562005000      0.083545000     -1.872291000
H       -6.550999000     -0.641019000     -0.259623000
H       -6.093918000     -1.608580000     -1.681768000
C       -4.609937000      1.278251000     -0.479430000
H       -3.620928000      1.727581000     -0.395499000
H       -5.064161000      1.267198000      0.518668000
H       -5.219259000      1.931177000     -1.117307000
C       -3.939787000     -0.128521000     -2.474625000
H       -4.484058000      0.563974000     -3.129972000
H       -3.980624000     -1.126802000     -2.926442000
H       -2.896721000      0.185007000     -2.432992000
C       -4.240567000     -4.399724000      1.783033000
C       -5.697820000     -4.586216000      1.340619000
H       -6.333674000     -3.758434000      1.675948000
H       -6.100462000     -5.508446000      1.775081000
H       -5.784806000     -4.668471000      0.250747000
C       -4.209092000     -4.329399000      3.321647000
H       -3.186368000     -4.242684000      3.703923000
H       -4.652259000     -5.234094000      3.756505000
H       -4.775264000     -3.462740000      3.681719000
C       -3.433449000     -5.624138000      1.309192000
H       -2.389415000     -5.574322000      1.637623000
H       -3.438907000     -5.691912000      0.214823000
H       -3.864646000     -6.549338000      1.711628000
C        0.890901000     -2.587623000      0.489062000
C        0.426840000     -3.833036000     -0.039613000
H       -0.603101000     -4.161092000     -0.067350000
C        1.552458000     -4.514254000     -0.593455000
H        1.520422000     -5.460984000     -1.117999000
C        2.704426000     -3.695052000     -0.406340000
H        3.705525000     -3.909184000     -0.758149000
C        2.299242000     -2.507312000      0.265251000
H        2.930911000     -1.673859000      0.534204000
C        1.229271000     -0.966216000     -2.550086000
C       -0.069945000     -1.567785000     -2.513319000
H       -0.936443000     -1.124246000     -2.044550000
C        0.026380000     -2.853777000     -3.114839000
H       -0.773316000     -3.580017000     -3.186456000
C        1.378947000     -3.053430000     -3.524387000
H        1.782404000     -3.956385000     -3.965369000
C        2.123968000     -1.888429000     -3.184735000
H        3.182033000     -1.738449000     -3.348425000
C        2.356485000      1.183082000      0.488460000
C        2.698471000      0.661562000     -0.773922000
C        3.965632000      0.125028000     -1.007448000
H        4.187425000     -0.241795000     -2.000985000
C        4.900652000      0.028624000      0.016552000
C        4.545796000      0.573086000      1.261238000
H        5.279247000      0.529161000      2.057479000
C        3.315658000      1.171555000      1.534192000
C        3.006025000      1.780292000      2.909313000
C        2.575602000      3.253490000      2.750725000
H        2.397183000      3.694958000      3.739225000
H        1.657200000      3.343822000      2.167601000
H        3.363087000      3.835255000      2.256060000
C        1.887611000      0.979308000      3.602142000
H        2.168082000     -0.076455000      3.694786000
H        0.943140000      1.033920000      3.060483000
H        1.718041000      1.376024000      4.611615000
C        4.235473000      1.757151000      3.831344000
H        5.082008000      2.308120000      3.403685000
H        4.562730000      0.735430000      4.058432000
H        3.978163000      2.233602000      4.784030000
C        6.260714000     -0.650760000     -0.161838000
C        6.437646000     -1.222566000     -1.574750000
H        7.412598000     -1.716703000     -1.655700000
H        6.400847000     -0.438088000     -2.339768000
H        5.666466000     -1.967667000     -1.806388000
C        7.388263000      0.365224000      0.097990000
H        7.336008000      0.777749000      1.111452000
H        7.326673000      1.201723000     -0.607468000
H        8.369717000     -0.111367000     -0.018367000
C        6.374244000     -1.815826000      0.840760000
H        7.336634000     -2.329794000      0.724305000
H        5.572610000     -2.546138000      0.680159000
H        6.304947000     -1.469893000      1.877525000
C       -2.486109000      1.310969000      2.806932000
H       -3.233314000      0.624808000      2.386931000
H       -2.509303000      2.545748000     -2.519676000
H       -1.045553000      3.311202000     -3.231120000
H       -1.065307000      1.559856000     -2.888400000
H       -2.373145000      1.110250000      3.878260000
H       -2.818174000      2.345666000      2.653222000
C       -1.556079000      7.179630000     -0.424676000
C       -2.939949000      6.623397000     -0.762171000
C       -2.922074000      5.334014000     -1.575717000
C       -0.631975000      6.196290000      0.297432000
C       -0.295899000      4.954182000     -0.531206000
C       -1.349180000      3.856813000     -0.427779000
H       -1.066002000      7.501743000     -1.356274000
H       -3.505459000      6.421087000      0.156748000
H       -2.225541000      5.405760000     -2.423311000
H       -1.076705000      5.874189000      1.247735000
H        0.625150000      4.482094000     -0.176027000
H       -1.675465000      8.083688000      0.186387000
H       -3.505648000      7.377941000     -1.326009000
H       -3.915699000      5.132542000     -1.987606000
H        0.302017000      6.713068000      0.549429000
H       -0.129928000      5.215601000     -1.584537000
O       -2.645510000      4.188778000     -0.771432000
O       -1.362085000      3.264511000      0.795356000
120
3ared   E = -3220.2408072
Ti      -0.387228000      1.747843000      0.735876000
Fe       0.621296000     -2.803604000     -1.462304000
S       -0.275203000     -1.230497000      1.459415000
S        1.352047000      0.556214000     -1.931868000
O        1.183163000      4.555568000      0.580925000
O       -1.003240000      1.360633000      2.365161000
O       -1.730123000      0.832858000     -0.192580000
O        1.412820000      1.509265000      0.855430000
C        2.233983000      4.629289000     -0.359245000
C       -2.525669000     -0.170122000      0.227873000
C       -3.895041000     -0.206196000     -0.132394000
C       -4.671033000     -1.267509000      0.344786000
H       -5.715833000     -1.292250000      0.066769000
C       -4.179997000     -2.286125000      1.166989000
C       -2.829426000     -2.225158000      1.508241000
H       -2.387116000     -2.976455000      2.156322000
C       -2.002678000     -1.212951000      1.026328000
C       -4.498456000      0.869947000     -1.043071000
C       -5.999126000      0.657397000     -1.293553000
H       -6.370635000      1.457347000     -1.944458000
H       -6.580722000      0.692272000     -0.364656000
H       -6.204027000     -0.294994000     -1.796584000
C       -4.337325000      2.258379000     -0.394633000
H       -3.294906000      2.481520000     -0.166128000
H       -4.907243000      2.310582000      0.540902000
H       -4.717967000      3.038665000     -1.066023000
C       -3.792355000      0.811318000     -2.411486000
H       -4.178651000      1.593405000     -3.077334000
H       -3.970474000     -0.159486000     -2.889142000
H       -2.713905000      0.946515000     -2.312305000
C       -5.046751000     -3.435700000      1.689508000
C       -6.498047000     -3.342345000      1.200506000
H       -6.983450000     -2.420412000      1.541685000
H       -7.076004000     -4.185381000      1.596159000
H       -6.562369000     -3.381826000      0.106655000
C       -5.053959000     -3.411833000      3.229832000
H       -4.045455000     -3.520905000      3.642918000
H       -5.666445000     -4.232647000      3.623537000
H       -5.467063000     -2.466910000      3.600976000
C       -4.459168000     -4.773765000      1.200155000
H       -3.436500000     -4.925523000      1.562788000
H       -4.436770000     -4.809670000      0.104464000
H       -5.066098000     -5.614887000      1.557774000
C        0.320669000     -2.625185000      0.545323000
C       -0.375479000     -3.762980000      0.027439000
H       -1.447825000     -3.900047000      0.025210000
C        0.591003000     -4.631191000     -0.563708000
H        0.372429000     -5.551727000     -1.090309000
C        1.876944000     -4.035489000     -0.409633000
H        2.811637000     -4.423508000     -0.793862000
C        1.713696000     -2.799483000      0.277309000
H        2.493899000     -2.095349000      0.526672000
C        0.825769000     -1.047953000     -2.463930000
C       -0.550732000     -1.439492000     -2.416347000
H       -1.333847000     -0.879823000     -1.928124000
C       -0.666902000     -2.709581000     -3.047006000
H       -1.572055000     -3.299209000     -3.117498000
C        0.630286000     -3.108442000     -3.486561000
H        0.881152000     -4.052298000     -3.954181000
C        1.554008000     -2.082347000     -3.138401000
H        2.619101000     -2.100863000     -3.319819000
C        2.494700000      0.790176000      0.547734000
C        2.642591000      0.260392000     -0.747940000
C        3.778146000     -0.475492000     -1.090878000
H        3.866489000     -0.833838000     -2.107393000
C        4.751703000     -0.769873000     -0.143329000
C        4.586736000     -0.222454000      1.139468000
H        5.353803000     -0.425251000      1.877365000
C        3.504190000      0.570465000      1.518949000
C        3.395999000      1.175671000      2.924627000
C        3.285174000      2.711147000      2.822131000
H        3.224356000      3.144737000      3.828355000
H        2.402100000      3.026173000      2.262834000
H        4.173978000      3.126143000      2.330184000
C        2.166112000      0.603553000      3.656185000
H        2.217219000     -0.490824000      3.701728000
H        1.228754000      0.880011000      3.173292000
H        2.138029000      0.985326000      4.684874000
C        4.633048000      0.854863000      3.777852000
H        5.556143000      1.239409000      3.327149000
H        4.749740000     -0.222391000      3.948192000
H        4.523939000      1.329569000      4.759397000
C        5.956452000     -1.665364000     -0.443074000
C        5.928291000     -2.208087000     -1.878111000
H        6.794456000     -2.858299000     -2.045933000
H        5.972669000     -1.402348000     -2.620349000
H        5.025121000     -2.802136000     -2.065358000
C        7.259011000     -0.867643000     -0.248077000
H        7.351808000     -0.488272000      0.775354000
H        7.293198000     -0.008595000     -0.927864000
H        8.131884000     -1.500998000     -0.450115000
C        5.938195000     -2.868098000      0.520556000
H        6.783634000     -3.536681000      0.315449000
H        5.010687000     -3.441573000      0.408186000
H        6.008973000     -2.553745000      1.567168000
C       -2.170553000      1.778836000      3.026908000
H       -3.055738000      1.367256000      2.523566000
H        2.390851000      3.665746000     -0.857692000
H        2.066172000      5.410010000     -1.117631000
H        3.128017000      4.885871000      0.212872000
H       -2.141650000      1.414771000      4.059631000
H       -2.224385000      2.874993000      3.019650000
C       -2.324310000      5.130157000     -2.278934000
C       -1.696812000      3.800386000     -2.690523000
C       -0.223821000      3.645688000     -2.347320000
C       -2.241316000      5.434869000     -0.782831000
C       -0.815864000      5.577976000     -0.253458000
C       -0.106606000      4.273648000      0.090179000
H       -1.838495000      5.945905000     -2.836301000
H       -2.226878000      2.971254000     -2.214679000
H        0.351504000      4.548098000     -2.591113000
H       -2.750486000      4.655164000     -0.205350000
H       -0.813938000      6.123540000      0.695375000
H       -3.377865000      5.132505000     -2.588242000
H       -1.807160000      3.665505000     -3.775246000
H        0.215237000      2.813597000     -2.900362000
H       -2.780868000      6.369976000     -0.586787000
H       -0.193123000      6.158214000     -0.946994000
O       -0.006203000      3.304177000     -0.975987000
O       -0.767278000      3.565616000      1.054256000
120
TS2ared  E = -3220.2236408  Imaginary frequency =237.46i
Ti      -0.519531000      1.804223000      0.605506000
Fe       0.829060000     -2.685003000     -1.640920000
S       -0.150901000     -1.304937000      1.361060000
S        1.574060000      0.710692000     -2.045138000
O        1.153431000      4.451846000      0.340178000
O       -1.196453000      1.372367000      2.208116000
O       -1.719001000      0.665139000     -0.295633000
O        1.261100000      1.528003000      0.786510000
C        1.836347000      4.588052000     -0.897871000
C       -2.469919000     -0.341958000      0.187264000
C       -3.859253000     -0.413054000     -0.086244000
C       -4.576153000     -1.500334000      0.424269000
H       -5.634237000     -1.552899000      0.207913000
C       -4.011005000     -2.513507000      1.203886000
C       -2.648932000     -2.407654000      1.479678000
H       -2.148656000     -3.147289000      2.098397000
C       -1.882049000     -1.362760000      0.969025000
C       -4.560869000      0.661913000     -0.925559000
C       -6.066130000      0.396659000     -1.085130000
H       -6.508768000      1.196823000     -1.689645000
H       -6.588442000      0.385600000     -0.121076000
H       -6.266184000     -0.550430000     -1.599809000
C       -4.415351000      2.033324000     -0.237521000
H       -3.369160000      2.318805000     -0.118101000
H       -4.880490000      2.012831000      0.755058000
H       -4.916155000      2.811982000     -0.827073000
C       -3.946912000      0.676025000     -2.338031000
H       -4.434302000      1.434262000     -2.963562000
H       -4.085743000     -0.299259000     -2.819434000
H       -2.878030000      0.889744000     -2.304026000
C       -4.811123000     -3.698654000      1.751914000
C       -6.288284000     -3.647597000      1.340159000
H       -6.786022000     -2.748538000      1.722352000
H       -6.816246000     -4.516405000      1.749835000
H       -6.408143000     -3.671377000      0.250539000
C       -4.739087000     -3.698274000      3.290730000
H       -3.707533000     -3.780154000      3.649472000
H       -5.303620000     -4.544692000      3.701660000
H       -5.162466000     -2.773106000      3.698388000
C       -4.205182000     -5.008165000      1.210438000
H       -3.158681000     -5.126467000      1.512162000
H       -4.243363000     -5.028639000      0.114813000
H       -4.760884000     -5.875393000      1.588637000
C        0.487163000     -2.627734000      0.378512000
C       -0.180746000     -3.740408000     -0.221603000
H       -1.250778000     -3.894336000     -0.245149000
C        0.810377000     -4.557124000     -0.845357000
H        0.616638000     -5.448261000     -1.429281000
C        2.083567000     -3.951241000     -0.632649000
H        3.031610000     -4.301440000     -1.020760000
C        1.885866000     -2.760857000      0.122369000
H        2.647745000     -2.060266000      0.429592000
C        1.040017000     -0.888747000     -2.589643000
C       -0.335225000     -1.284822000     -2.566198000
H       -1.120916000     -0.735904000     -2.067938000
C       -0.440027000     -2.536433000     -3.234972000
H       -1.342086000     -3.126806000     -3.334591000
C        0.864043000     -2.919402000     -3.671714000
H        1.121566000     -3.849187000     -4.163514000
C        1.780727000     -1.902638000     -3.280078000
H        2.849058000     -1.905413000     -3.447133000
C        2.404213000      0.874903000      0.570457000
C        2.710699000      0.397543000     -0.718549000
C        3.899629000     -0.293019000     -0.961290000
H        4.094621000     -0.625747000     -1.972733000
C        4.784143000     -0.579511000      0.071639000
C        4.472960000     -0.065832000      1.341255000
H        5.173700000     -0.254449000      2.145723000
C        3.327703000      0.675557000      1.630698000
C        3.085300000      1.265191000      3.027360000
C        2.918470000      2.794709000      2.917809000
H        2.764141000      3.221490000      3.917017000
H        2.066990000      3.070586000      2.294071000
H        3.820879000      3.250250000      2.491098000
C        1.829591000      0.645101000      3.667448000
H        1.917641000     -0.446285000      3.718100000
H        0.920838000      0.887421000      3.116951000
H        1.713060000      1.025217000      4.690727000
C        4.267202000      0.994496000      3.971790000
H        5.205378000      1.417196000      3.591933000
H        4.414670000     -0.077125000      4.153306000
H        4.064160000      1.463056000      4.941337000
C        6.042522000     -1.429036000     -0.122657000
C        6.180698000     -1.931253000     -1.565955000
H        7.080408000     -2.550268000     -1.658869000
H        6.274591000     -1.103434000     -2.278668000
H        5.321598000     -2.545956000     -1.861699000
C        7.291170000     -0.598230000      0.226308000
H        7.267184000     -0.246636000      1.263486000
H        7.366034000      0.281050000     -0.423748000
H        8.200506000     -1.198761000      0.098372000
C        5.964503000     -2.658218000      0.803921000
H        6.851066000     -3.291854000      0.675678000
H        5.076372000     -3.259707000      0.577778000
H        5.910492000     -2.370491000      1.859208000
C       -2.346120000      1.689426000      2.939681000
H       -3.206120000      1.134435000      2.541071000
H        1.872464000      3.608298000     -1.381888000
H        1.356073000      5.310306000     -1.567903000
H        2.845450000      4.925093000     -0.656706000
H       -2.193819000      1.409069000      3.988576000
H       -2.547068000      2.767085000      2.878080000
C       -2.243543000      5.211877000     -2.249847000
C       -2.157238000      3.740816000     -2.653889000
C       -0.869767000      3.026967000     -2.279333000
C       -2.277264000      5.487548000     -0.735747000
C       -0.906664000      5.680350000     -0.087878000
C       -0.191950000      4.437689000      0.379443000
H       -1.416228000      5.776710000     -2.706740000
H       -2.994149000      3.204609000     -2.200129000
H       -0.013925000      3.473452000     -2.807891000
H       -2.813258000      4.688645000     -0.210245000
H       -1.013616000      6.251013000      0.845446000
H       -3.161212000      5.621415000     -2.691799000
H       -2.282621000      3.653027000     -3.742701000
H       -0.921443000      1.974749000     -2.585330000
H       -2.846449000      6.409483000     -0.564892000
H       -0.258558000      6.275457000     -0.738954000
O       -0.628911000      3.073250000     -0.894153000
O       -0.686506000      3.735997000      1.319136000
120
4ared   E = -3220.2547846
Ti      -0.208472000      1.703482000      0.439547000
Fe      -0.928944000     -2.621550000     -1.144271000
S       -1.398216000     -0.612006000      1.643952000
S        0.961744000      0.169820000     -1.843296000
O        5.599030000      1.715906000      0.374778000
O       -0.652515000      2.425323000      2.011415000
O       -1.872293000      1.443065000     -0.376049000
O        1.425307000      0.926472000      0.920111000
C        5.395638000      0.903331000     -0.776033000
C       -3.019837000      0.927236000      0.074332000
C       -4.263874000      1.380752000     -0.417579000
C       -5.413459000      0.745336000      0.063580000
H       -6.369310000      1.078418000     -0.318034000
C       -5.404043000     -0.281095000      1.016732000
C       -4.162023000     -0.676113000      1.516769000
H       -4.086753000     -1.443269000      2.282316000
C       -2.989685000     -0.100472000      1.037131000
C       -4.330476000      2.553892000     -1.404170000
C       -5.773178000      2.877758000     -1.818508000
H       -5.768187000      3.725091000     -2.513576000
H       -6.394507000      3.161740000     -0.961003000
H       -6.252039000      2.034364000     -2.330691000
C       -3.741127000      3.807677000     -0.725109000
H       -2.710712000      3.641458000     -0.402345000
H       -4.333075000      4.081725000      0.155978000
H       -3.754991000      4.655650000     -1.422073000
C       -3.539188000      2.231894000     -2.687691000
H       -3.632829000      3.060011000     -3.401632000
H       -3.929935000      1.326884000     -3.168306000
H       -2.478765000      2.081799000     -2.477761000
C       -6.678269000     -0.963408000      1.525329000
C       -7.943969000     -0.411635000      0.856154000
H       -8.079308000      0.656874000      1.060556000
H       -8.824824000     -0.935453000      1.244638000
H       -7.925913000     -0.555882000     -0.230603000
C       -6.803971000     -0.748560000      3.045585000
H       -5.949264000     -1.166933000      3.588007000
H       -7.710843000     -1.233565000      3.427901000
H       -6.859673000      0.319883000      3.282865000
C       -6.595985000     -2.472998000      1.225610000
H       -5.737502000     -2.939678000      1.721512000
H       -6.499547000     -2.649771000      0.147749000
H       -7.500106000     -2.985661000      1.576926000
C       -1.183094000     -2.174462000      0.825686000
C       -2.199699000     -3.077601000      0.378843000
H       -3.260029000     -2.868780000      0.350431000
C       -1.552125000     -4.255933000     -0.095157000
H       -2.044828000     -5.105060000     -0.551680000
C       -0.145883000     -4.082854000      0.059130000
H        0.622679000     -4.776581000     -0.256185000
C        0.087003000     -2.800817000      0.631893000
H        1.050687000     -2.366325000      0.852430000
C       -0.107708000     -1.173058000     -2.296890000
C       -1.533135000     -1.046817000     -2.295094000
H       -2.076945000     -0.194515000     -1.922446000
C       -2.078529000     -2.258056000     -2.801423000
H       -3.132851000     -2.494051000     -2.866502000
C       -1.000064000     -3.132487000     -3.124004000
H       -1.089483000     -4.151227000     -3.479515000
C        0.221242000     -2.463993000     -2.825229000
H        1.210270000     -2.884469000     -2.927656000
C        2.210914000     -0.081938000      0.566232000
C        2.154916000     -0.577213000     -0.750990000
C        2.973994000     -1.628603000     -1.164907000
H        2.936225000     -1.936479000     -2.201611000
C        3.812345000     -2.269633000     -0.258422000
C        3.846744000     -1.767457000      1.054646000
H        4.506879000     -2.253164000      1.763734000
C        3.092545000     -0.683489000      1.501710000
C        3.146416000     -0.188388000      2.952063000
C        3.585234000      1.287962000      2.992188000
H        3.541084000      1.658171000      4.024498000
H        2.937411000      1.915947000      2.377275000
H        4.609200000      1.409161000      2.630241000
C        1.754000000     -0.342221000      3.597686000
H        1.402928000     -1.379697000      3.533069000
H        1.013835000      0.300165000      3.117789000
H        1.804465000     -0.068744000      4.659018000
C        4.145260000     -0.995680000      3.793437000
H        5.164922000     -0.924590000      3.396558000
H        3.867205000     -2.054772000      3.863584000
H        4.163162000     -0.593482000      4.812459000
C        4.669347000     -3.482376000     -0.632746000
C        4.459966000     -3.910446000     -2.091060000
H        5.081960000     -4.784616000     -2.314290000
H        4.742357000     -3.118233000     -2.794521000
H        3.416701000     -4.189642000     -2.283687000
C        6.160164000     -3.150319000     -0.434860000
H        6.376544000     -2.849064000      0.595702000
H        6.467863000     -2.331604000     -1.095760000
H        6.782923000     -4.023499000     -0.665498000
C        4.282758000     -4.668196000      0.272506000
H        4.869758000     -5.557541000      0.011813000
H        3.220122000     -4.911794000      0.157673000
H        4.461372000     -4.450106000      1.330556000
C        0.008880000      3.374003000      2.811436000
H        0.344764000      4.221668000      2.198164000
H        4.373504000      0.980025000     -1.157112000
H        6.114425000      1.144855000     -1.568586000
H        5.554130000     -0.120887000     -0.440341000
H       -0.681424000      3.735093000      3.582465000
H        0.882273000      2.916567000      3.292847000
C        2.612214000      4.402988000     -2.066764000
C        1.153721000      4.853364000     -1.949210000
C        0.149652000      3.725228000     -1.765189000
C        3.194650000      3.739464000     -0.815065000
C        4.728096000      3.658943000     -0.891881000
C        5.290254000      3.033428000      0.368256000
H        2.714035000      3.717916000     -2.921748000
H        1.045870000      5.549799000     -1.106664000
H        0.269682000      2.971087000     -2.558013000
H        2.762447000      2.742991000     -0.670384000
H        5.140046000      4.672173000     -0.938062000
H        3.220414000      5.285967000     -2.310844000
H        0.873643000      5.405439000     -2.857448000
H       -0.878367000      4.107731000     -1.825747000
H        2.922225000      4.311576000      0.079925000
H        5.035431000      3.134627000     -1.802597000
O        0.330161000      3.105659000     -0.517503000
O        5.435465000      3.662488000      1.389879000
138
5ared   E = -3605.2617114
Fe      -1.925652000      3.283081000      0.473515000
S       -1.489590000      0.612996000     -1.722610000
S        0.584034000      1.468495000      2.118459000
O        5.802129000      0.254117000      0.506002000
O       -0.369151000     -2.532630000     -0.991027000
O       -1.519514000     -0.968304000      0.833492000
O        1.320211000     -0.243408000     -0.188800000
C        5.435639000      1.610962000      0.749864000
C       -2.709190000     -0.947892000      0.218553000
C       -3.836595000     -1.598506000      0.785034000
C       -5.050361000     -1.518959000      0.093073000
H       -5.909084000     -2.014375000      0.524406000
C       -5.219570000     -0.847775000     -1.121449000
C       -4.094178000     -0.222320000     -1.656632000
H       -4.149961000      0.308894000     -2.602653000
C       -2.867594000     -0.243284000     -0.996940000
C       -3.742376000     -2.373585000      2.108850000
C       -5.099039000     -2.948466000      2.547022000
H       -4.973541000     -3.472622000      3.501493000
H       -5.495604000     -3.673273000      1.825955000
H       -5.849377000     -2.163743000      2.700046000
C       -2.775465000     -3.562717000      1.953383000
H       -1.766364000     -3.240576000      1.694771000
H       -3.130590000     -4.245937000      1.173048000
H       -2.716704000     -4.125526000      2.893943000
C       -3.262488000     -1.435656000      3.231335000
H       -3.177291000     -1.986831000      4.176575000
H       -3.976300000     -0.616582000      3.379106000
H       -2.289028000     -1.005633000      2.999074000
C       -6.559191000     -0.771790000     -1.859742000
C       -7.680205000     -1.509747000     -1.116172000
H       -7.458660000     -2.577605000     -1.003152000
H       -8.616233000     -1.424556000     -1.680171000
H       -7.854752000     -1.086682000     -0.119855000
C       -6.410363000     -1.403162000     -3.256992000
H       -5.651197000     -0.889145000     -3.856170000
H       -7.359652000     -1.351919000     -3.805035000
H       -6.116772000     -2.456235000     -3.176973000
C       -6.971172000      0.706078000     -2.006625000
H       -6.231012000      1.278942000     -2.575997000
H       -7.077079000      1.178106000     -1.022688000
H       -7.931313000      0.788676000     -2.531385000
C       -1.865824000      2.295260000     -1.333422000
C       -3.131682000      2.928872000     -1.134654000
H       -4.083917000      2.421029000     -1.063429000
C       -2.899227000      4.327873000     -0.972224000
H       -3.654832000      5.072085000     -0.752882000
C       -1.494746000      4.557861000     -1.066466000
H       -0.992157000      5.507823000     -0.935808000
C       -0.855715000      3.304414000     -1.283543000
H        0.205626000      3.132338000     -1.378091000
C       -0.865967000      2.488825000      2.036669000
C       -2.192697000      1.955645000      2.005920000
H       -2.433931000      0.915236000      1.867261000
C       -3.105035000      3.040324000      2.124645000
H       -4.184096000      2.965979000      2.077405000
C       -2.350771000      4.247320000      2.224139000
H       -2.757300000      5.250009000      2.269889000
C       -0.967937000      3.911507000      2.175535000
H       -0.142560000      4.608736000      2.208438000
C        1.750368000      1.002673000     -0.333351000
C        1.518513000      1.951939000      0.684161000
C        1.999383000      3.258714000      0.572136000
H        1.823736000      3.935778000      1.397912000
C        2.654272000      3.685044000     -0.577334000
C        2.874953000      2.725631000     -1.579212000
H        3.407481000      3.041784000     -2.467846000
C        2.471250000      1.392576000     -1.497979000
C        2.838362000      0.384336000     -2.597681000
C        3.782822000     -0.673015000     -1.998252000
H        4.043064000     -1.414880000     -2.764658000
H        3.315524000     -1.196299000     -1.162858000
H        4.712884000     -0.217907000     -1.645027000
C        1.588580000     -0.301968000     -3.178237000
H        0.892833000      0.435606000     -3.592969000
H        1.053197000     -0.891133000     -2.433779000
H        1.890168000     -0.975511000     -3.991505000
C        3.573776000      1.056751000     -3.767700000
H        4.520042000      1.514368000     -3.454972000
H        2.958468000      1.821433000     -4.257712000
H        3.815368000      0.297542000     -4.520198000
C        3.130187000      5.125240000     -0.779159000
C        2.709004000      6.037515000      0.380400000
H        3.044819000      7.062861000      0.187775000
H        3.151482000      5.720149000      1.332012000
H        1.618513000      6.059077000      0.496951000
C        4.666414000      5.147943000     -0.885947000
H        5.022222000      4.526649000     -1.715331000
H        5.123476000      4.771072000      0.036720000
H        5.028460000      6.170139000     -1.053045000
C        2.514172000      5.687619000     -2.074800000
H        2.825459000      6.728672000     -2.226445000
H        1.419556000      5.658387000     -2.027961000
H        2.823611000      5.117333000     -2.956904000
C       -1.253872000     -3.578365000     -1.271306000
H       -1.033642000     -4.452242000     -0.645358000
H        4.378163000      1.792038000      0.541713000
H        5.668503000      1.913532000      1.777704000
H        6.035625000      2.203978000      0.057749000
H       -2.290111000     -3.263460000     -1.092939000
H       -1.150539000     -3.861556000     -2.327339000
C        2.574042000     -1.241856000      3.992148000
C        1.479713000     -2.278221000      4.275342000
C        0.234199000     -2.093072000      3.412713000
C        3.487503000     -1.622310000      2.822709000
C        4.162669000     -0.403826000      2.210229000
C        5.172539000     -0.760697000      1.144717000
H        2.090190000     -0.277327000      3.786876000
H        1.870594000     -3.295646000      4.136097000
H       -0.173466000     -1.084988000      3.575047000
H        2.909869000     -2.117616000      2.041943000
H        4.664939000      0.202638000      2.978883000
H        3.184336000     -1.084715000      4.892225000
H        1.151005000     -2.204992000      5.321628000
H       -0.540790000     -2.815720000      3.704492000
H        4.247140000     -2.341814000      3.151908000
H        3.403139000      0.252823000      1.766185000
O        0.505721000     -2.261280000      2.045870000
O        5.465308000     -1.894651000      0.838036000
C        3.257627000     -5.863350000     -2.756866000
C        1.831091000     -6.160980000     -2.289342000
C        1.643765000     -6.146183000     -0.777106000
C        3.789457000     -4.491964000     -2.340674000
C        3.801700000     -4.266585000     -0.817019000
C        2.432742000     -3.905284000     -0.310416000
H        3.927348000     -6.639813000     -2.357928000
H        1.121458000     -5.443449000     -2.722512000
H        2.470405000     -6.649920000     -0.259289000
H        3.202112000     -3.694977000     -2.814615000
H        4.452220000     -3.433431000     -0.544354000
H        3.300620000     -5.951389000     -3.849677000
H        1.535267000     -7.154402000     -2.650804000
H        0.716135000     -6.650312000     -0.497721000
H        4.816319000     -4.377630000     -2.705877000
H        4.176639000     -5.162929000     -0.305683000
O        1.465145000     -4.822504000     -0.244626000
O        2.165518000     -2.762053000      0.018315000
Ti       0.197357000     -1.565590000      0.419240000
138
TS3ared  E = -3605.2448449 Imaginary frequency =240.50i
Ti      -0.059116000      1.532988000      0.585335000
Fe      -1.227872000     -3.308713000     -1.459554000
S       -1.304250000     -1.392302000      1.367297000
S        1.014637000     -0.663433000     -1.847260000
O        5.832734000      0.234713000      0.125268000
O       -0.889879000      1.319748000      2.165884000
O       -1.586067000      1.058657000     -0.381036000
O        1.439327000      0.503372000      0.812562000
C        5.898028000     -1.004706000     -0.573527000
C       -2.762709000      0.583964000      0.063526000
C       -3.976156000      1.213973000     -0.307079000
C       -5.167944000      0.684951000      0.199909000
H       -6.094510000      1.165403000     -0.082592000
C       -5.228796000     -0.414929000      1.060861000
C       -4.017996000     -1.011204000      1.412120000
H       -3.995003000     -1.860976000      2.088489000
C       -2.804949000     -0.552487000      0.903556000
C       -3.985807000      2.433412000     -1.240618000
C       -5.407574000      2.952255000     -1.506181000
H       -5.354662000      3.811317000     -2.185021000
H       -5.901875000      3.289750000     -0.587282000
H       -6.041447000      2.196282000     -1.984670000
C       -3.186526000      3.589879000     -0.611485000
H       -2.136516000      3.339149000     -0.472172000
H       -3.602367000      3.862972000      0.365587000
H       -3.232898000      4.475781000     -1.258217000
C       -3.376758000      2.039568000     -2.599680000
H       -3.349752000      2.907634000     -3.271098000
H       -3.979049000      1.258432000     -3.078955000
H       -2.359036000      1.666777000     -2.482445000
C       -6.541958000     -0.975437000      1.615303000
C       -7.766688000     -0.195392000      1.119617000
H       -7.732244000      0.855451000      1.430434000
H       -8.679051000     -0.634341000      1.539575000
H       -7.856014000     -0.229171000      0.027352000
C       -6.518452000     -0.908270000      3.154182000
H       -5.689148000     -1.487532000      3.573964000
H       -7.450725000     -1.310242000      3.570497000
H       -6.409025000      0.127739000      3.494973000
C       -6.692473000     -2.442576000      1.168116000
H       -5.868973000     -3.065372000      1.534436000
H       -6.707192000     -2.514110000      0.074022000
H       -7.628077000     -2.868717000      1.551563000
C       -1.503040000     -2.938157000      0.531212000
C       -2.663395000     -3.550679000     -0.038544000
H       -3.643425000     -3.100003000     -0.110142000
C       -2.272160000     -4.815442000     -0.573066000
H       -2.915731000     -5.495849000     -1.116564000
C       -0.877215000     -4.986043000     -0.335178000
H       -0.271004000     -5.823004000     -0.657775000
C       -0.401862000     -3.829813000      0.346897000
H        0.617232000     -3.629487000      0.642086000
C       -0.143910000     -1.874416000     -2.413433000
C       -1.543893000     -1.583577000     -2.496647000
H       -2.016283000     -0.709377000     -2.073422000
C       -2.179630000     -2.673888000     -3.153873000
H       -3.244899000     -2.780296000     -3.314883000
C       -1.182384000     -3.640325000     -3.480338000
H       -1.357854000     -4.605752000     -3.938250000
C        0.076924000     -3.148017000     -3.035535000
H        1.025099000     -3.657972000     -3.131976000
C        2.026385000     -0.691908000      0.694608000
C        1.914867000     -1.410451000     -0.513148000
C        2.520998000     -2.659449000     -0.662268000
H        2.415233000     -3.166609000     -1.610735000
C        3.196532000     -3.258653000      0.395109000
C        3.314661000     -2.516294000      1.580889000
H        3.864169000     -2.960904000      2.401783000
C        2.767090000     -1.246874000      1.771498000
C        2.903929000     -0.511347000      3.111610000
C        3.488769000      0.898916000      2.904345000
H        3.585438000      1.399986000      3.875955000
H        2.849934000      1.513985000      2.269650000
H        4.479385000      0.853028000      2.442384000
C        1.517422000     -0.421622000      3.778380000
H        1.098326000     -1.422578000      3.936591000
H        0.807362000      0.150527000      3.179696000
H        1.609081000      0.068577000      4.756500000
C        3.841935000     -1.254475000      4.075902000
H        4.849370000     -1.370603000      3.657943000
H        3.458313000     -2.244421000      4.351451000
H        3.933554000     -0.674911000      5.001293000
C        3.780147000     -4.671603000      0.307028000
C        3.468717000     -5.337936000     -1.040025000
H        3.875648000     -6.355487000     -1.054139000
H        3.917999000     -4.792621000     -1.878776000
H        2.387828000     -5.406865000     -1.213805000
C        5.308566000     -4.617812000      0.483035000
H        5.590337000     -4.150120000      1.432694000
H        5.771816000     -4.041646000     -0.326187000
H        5.734740000     -5.628644000      0.466436000
C        3.165088000     -5.542254000      1.420271000
H        3.562060000     -6.563853000      1.369710000
H        2.075051000     -5.593124000      1.317305000
H        3.387446000     -5.147904000      2.417235000
C       -1.819086000      2.022885000      2.939875000
H       -1.522947000      3.076984000      3.010263000
H        4.922807000     -1.498796000     -0.601612000
H        6.285181000     -0.878375000     -1.591769000
H        6.590882000     -1.624403000     -0.001970000
H       -2.815487000      1.956764000      2.482051000
H       -1.856747000      1.582141000      3.943046000
C        2.588627000      2.204005000     -3.177280000
C        1.408443000      3.184969000     -3.147096000
C        0.229981000      2.786468000     -2.251260000
C        3.352750000      2.189717000     -1.855957000
C        4.399575000      1.098171000     -1.696324000
C        5.087771000      1.256017000     -0.350395000
H        2.215231000      1.200791000     -3.412847000
H        1.772567000      4.179851000     -2.849850000
H       -0.177227000      1.824742000     -2.588914000
H        2.639578000      2.070056000     -1.039743000
H        5.167298000      1.136726000     -2.484393000
H        3.266463000      2.483287000     -3.997273000
H        1.002775000      3.302779000     -4.162134000
H       -0.576197000      3.531274000     -2.354018000
H        3.835578000      3.161466000     -1.702396000
H        3.931783000      0.109838000     -1.771475000
O        0.576143000      2.671027000     -0.895127000
O        5.016783000      2.264572000      0.315774000
C        2.205961000      7.046809000      0.392569000
C        0.748976000      7.265064000     -0.023651000
C        0.149053000      6.142747000     -0.860236000
C        2.470681000      5.745626000      1.154503000
C        2.139913000      4.489547000      0.329530000
C        0.674559000      4.161134000      0.407622000
H        2.836095000      7.055067000     -0.509242000
H        0.111087000      7.396420000      0.860407000
H        0.821275000      5.817048000     -1.662288000
H        1.912332000      5.727907000      2.099780000
H        2.682113000      3.617136000      0.697474000
H        2.530850000      7.899584000      1.001842000
H        0.674845000      8.193004000     -0.606055000
H       -0.793031000      6.455427000     -1.315778000
H        3.532599000      5.698060000      1.420124000
H        2.444549000      4.634853000     -0.708775000
O       -0.231758000      5.017967000     -0.047876000
O        0.254746000      3.380992000      1.327052000
138
6ared   E = -3605.2587767
Ti      -0.459000000      1.494126000      0.769582000
Fe      -0.622687000     -3.355122000     -1.247017000
S       -1.294944000     -1.415449000      1.502305000
S        1.113441000     -0.384469000     -1.721963000
O        5.902865000      0.165279000     -0.754632000
O       -1.313124000      1.271955000      2.324209000
O       -1.860528000      0.923961000     -0.318212000
O        1.201686000      0.778074000      0.995745000
C        6.141295000     -0.618420000     -1.915382000
C       -2.964387000      0.230671000      0.013017000
C       -4.227551000      0.622025000     -0.490873000
C       -5.341628000     -0.135614000     -0.114255000
H       -6.307321000      0.159297000     -0.501479000
C       -5.281038000     -1.237201000      0.745447000
C       -4.024675000     -1.588208000      1.239472000
H       -3.914661000     -2.416417000      1.933787000
C       -2.875897000     -0.897654000      0.860123000
C       -4.362383000      1.835072000     -1.422555000
C       -5.818445000      2.080854000     -1.846654000
H       -5.856250000      2.948531000     -2.515312000
H       -6.465671000      2.299182000     -0.988773000
H       -6.240063000      1.228223000     -2.392345000
C       -3.868980000      3.109946000     -0.710205000
H       -2.814618000      3.059503000     -0.440091000
H       -4.447279000      3.286539000      0.204804000
H       -4.001354000      3.980609000     -1.365082000
C       -3.543138000      1.588343000     -2.704172000
H       -3.607377000      2.458963000     -3.369594000
H       -3.929021000      0.716984000     -3.246941000
H       -2.492754000      1.410694000     -2.471439000
C       -6.513630000     -2.047152000      1.159573000
C       -7.799892000     -1.533168000      0.499671000
H       -8.016835000     -0.496847000      0.784064000
H       -8.649740000     -2.147387000      0.818889000
H       -7.744995000     -1.586361000     -0.594098000
C       -6.689239000     -1.965393000      2.687907000
H       -5.817011000     -2.361757000      3.218754000
H       -7.565354000     -2.544602000      3.005689000
H       -6.830803000     -0.926258000      3.006468000
C       -6.315654000     -3.518136000      0.744620000
H       -5.440079000     -3.963210000      1.230078000
H       -6.177337000     -3.599674000     -0.340046000
H       -7.190306000     -4.118585000      1.024403000
C       -1.057128000     -2.977401000      0.705798000
C       -2.000316000     -3.896452000      0.146411000
H       -3.059705000     -3.718600000      0.025062000
C       -1.276708000     -5.039978000     -0.307647000
H       -1.701734000     -5.888801000     -0.828550000
C        0.105437000     -4.831635000     -0.027064000
H        0.918505000     -5.495006000     -0.293077000
C        0.243761000     -3.561263000      0.600539000
H        1.167369000     -3.093854000      0.910509000
C        0.192942000     -1.796428000     -2.254832000
C       -1.235309000     -1.761468000     -2.357612000
H       -1.861538000     -0.968622000     -1.975647000
C       -1.659236000     -2.974374000     -2.968805000
H       -2.686728000     -3.275074000     -3.129339000
C       -0.502288000     -3.760716000     -3.249527000
H       -0.498731000     -4.760618000     -3.665075000
C        0.644857000     -3.034008000     -2.821110000
H        1.669335000     -3.373746000     -2.879331000
C        2.043001000     -0.249410000      0.857376000
C        2.136759000     -0.926731000     -0.373937000
C        3.033180000     -1.986994000     -0.537358000
H        3.084158000     -2.467170000     -1.505938000
C        3.798351000     -2.445053000      0.528572000
C        3.688356000     -1.750209000      1.743118000
H        4.297086000     -2.087756000      2.572561000
C        2.854737000     -0.653137000      1.947172000
C        2.785393000      0.061338000      3.303995000
C        3.030071000      1.575495000      3.136703000
H        3.079721000      2.047559000      4.126223000
H        2.225794000      2.053178000      2.575477000
H        3.969931000      1.759321000      2.608161000
C        1.404723000     -0.186373000      3.941985000
H        1.222488000     -1.260448000      4.069049000
H        0.592206000      0.227598000      3.343279000
H        1.364303000      0.284989000      4.932627000
C        3.853476000     -0.467931000      4.274497000
H        4.866896000     -0.332271000      3.878160000
H        3.708594000     -1.528059000      4.515868000
H        3.787735000      0.088012000      5.216432000
C        4.700014000     -3.678388000      0.441281000
C        4.744513000     -4.265950000     -0.975249000
H        5.391611000     -5.150347000     -0.990304000
H        5.146768000     -3.551264000     -1.702499000
H        3.749647000     -4.579878000     -1.314082000
C        6.133696000     -3.313334000      0.868840000
H        6.176769000     -2.999046000      1.916750000
H        6.522987000     -2.486945000      0.266605000
H        6.800116000     -4.177319000      0.755029000
C        4.144508000     -4.761428000      1.387442000
H        4.770827000     -5.661912000      1.352969000
H        3.123583000     -5.040734000      1.102146000
H        4.114745000     -4.412230000      2.425042000
C       -2.377657000      1.963749000      2.923240000
H       -2.167081000      3.040596000      2.915335000
H        5.271861000     -1.237902000     -2.160642000
H        6.412849000     -0.004250000     -2.781988000
H        6.982002000     -1.269056000     -1.668454000
H       -3.305292000      1.772653000      2.367252000
H       -2.495894000      1.612696000      3.954455000
C        2.306789000      2.619404000     -3.181663000
C        1.075429000      3.520539000     -3.046398000
C       -0.077186000      2.942764000     -2.232656000
C        3.082896000      2.391057000     -1.884592000
C        4.205115000      1.378333000     -2.059736000
C        4.943655000      1.124777000     -0.761588000
H        1.987020000      1.650039000     -3.587109000
H        1.361399000      4.497341000     -2.635662000
H       -0.308197000      1.925934000     -2.556573000
H        2.416434000      2.039020000     -1.093487000
H        4.927837000      1.718335000     -2.816569000
H        2.980845000      3.058062000     -3.932056000
H        0.672089000      3.723221000     -4.048732000
H       -0.979728000      3.551897000     -2.336492000
H        3.501424000      3.335883000     -1.519107000
H        3.794941000      0.432345000     -2.435034000
O        0.218217000      2.810059000     -0.839824000
O        4.743636000      1.746587000      0.254123000
C        1.168415000      6.966512000      0.990593000
C       -0.229444000      7.094640000      0.383896000
C       -0.488765000      6.174132000     -0.804589000
C        1.524232000      5.559715000      1.473707000
C        1.499920000      4.505608000      0.364620000
C        0.101313000      3.966704000      0.082134000
H        1.908713000      7.279689000      0.238238000
H       -0.998463000      6.883045000      1.138282000
H        0.362617000      6.178030000     -1.500510000
H        0.843177000      5.241628000      2.272544000
H        2.086266000      3.629700000      0.656769000
H        1.262490000      7.673383000      1.825146000
H       -0.384034000      8.130435000      0.051556000
H       -1.365643000      6.515933000     -1.362489000
H        2.530426000      5.579329000      1.909341000
H        1.955928000      4.893635000     -0.552697000
O       -0.836944000      4.846787000     -0.422080000
O       -0.410006000      3.339632000      1.177580000
138
7ared   E = -3605.2364355
Ti      -1.076805000      0.820087000      0.213967000
Fe       3.862683000     -0.585322000      0.411212000
S        1.363325000      0.595030000     -1.622313000
S        0.872316000     -1.217266000      2.062185000
O       -6.560439000     -2.282187000     -3.734481000
O       -1.330615000      1.537340000     -1.396403000
O        0.226841000      2.058217000      0.755220000
O       -1.065403000     -0.971341000     -0.129991000
C       -6.321811000     -3.668035000     -3.941081000
C        1.027269000      2.828141000     -0.011169000
C        1.285110000      4.179715000      0.328698000
C        2.118320000      4.922298000     -0.514234000
H        2.312652000      5.952344000     -0.248451000
C        2.700701000      4.418603000     -1.680898000
C        2.425277000      3.089468000     -1.997356000
H        2.831379000      2.638079000     -2.898146000
C        1.634237000      2.294579000     -1.170947000
C        0.691631000      4.803294000      1.596687000
C        1.069011000      6.283460000      1.763288000
H        0.609641000      6.668117000      2.681294000
H        0.705217000      6.897688000      0.931059000
H        2.152006000      6.427719000      1.854656000
C       -0.846818000      4.734950000      1.540667000
H       -1.207472000      3.719509000      1.376114000
H       -1.223557000      5.360577000      0.722528000
H       -1.280134000      5.107644000      2.477406000
C        1.251057000      4.051690000      2.820452000
H        0.799363000      4.430572000      3.745949000
H        2.335916000      4.196800000      2.886944000
H        1.058433000      2.979645000      2.759665000
C        3.605575000      5.248982000     -2.595732000
C        3.798966000      6.681679000     -2.081938000
H        2.848397000      7.225031000     -2.025711000
H        4.454677000      7.233633000     -2.765069000
H        4.265510000      6.698858000     -1.089853000
C        2.983792000      5.320704000     -4.003312000
H        2.862096000      4.326091000     -4.445472000
H        3.621848000      5.908585000     -4.674964000
H        1.995813000      5.793819000     -3.967271000
C        4.989733000      4.576471000     -2.679998000
H        4.924553000      3.562319000     -3.089433000
H        5.449182000      4.509537000     -1.686622000
H        5.659946000      5.154125000     -3.328757000
C        2.962375000     -0.115397000     -1.354470000
C        4.248198000      0.505071000     -1.260976000
H        4.435384000      1.569681000     -1.242127000
C        5.219105000     -0.529894000     -1.107582000
H        6.280679000     -0.380123000     -0.955774000
C        4.538148000     -1.782270000     -1.109183000
H        4.989082000     -2.755539000     -0.963215000
C        3.145873000     -1.529664000     -1.265334000
H        2.357068000     -2.267151000     -1.279362000
C        2.592594000     -0.807206000      1.981869000
C        3.032877000      0.551632000      1.881965000
H        2.385353000      1.393742000      1.688680000
C        4.451083000      0.561680000      1.997644000
H        5.086721000      1.432802000      1.902462000
C        4.893195000     -0.783933000      2.168870000
H        5.923323000     -1.111588000      2.231721000
C        3.749644000     -1.632391000      2.169467000
H        3.759051000     -2.709288000      2.259747000
C       -0.358590000     -2.099921000     -0.217099000
C        0.607484000     -2.398515000      0.762025000
C        1.332060000     -3.589965000      0.709651000
H        2.039144000     -3.792985000      1.502443000
C        1.177034000     -4.473740000     -0.352702000
C        0.210088000     -4.153752000     -1.319613000
H        0.070820000     -4.845290000     -2.142205000
C       -0.582601000     -3.006780000     -1.284341000
C       -1.638791000     -2.719304000     -2.359247000
C       -3.018097000     -2.533186000     -1.700256000
H       -3.762834000     -2.297515000     -2.470866000
H       -3.019417000     -1.722065000     -0.970358000
H       -3.326548000     -3.454816000     -1.190602000
C       -1.264794000     -1.448916000     -3.146459000
H       -0.264117000     -1.543597000     -3.583850000
H       -1.280868000     -0.556576000     -2.520506000
H       -1.981814000     -1.296083000     -3.963258000
C       -1.759967000     -3.873449000     -3.366169000
H       -2.031002000     -4.818819000     -2.879688000
H       -0.834622000     -4.026849000     -3.934288000
H       -2.547864000     -3.634153000     -4.089948000
C        2.024937000     -5.738810000     -0.508787000
C        3.057274000     -5.883245000      0.617243000
H        3.653645000     -6.789207000      0.459917000
H        2.579676000     -5.969691000      1.600346000
H        3.747540000     -5.030892000      0.641254000
C        1.113624000     -6.979970000     -0.497636000
H        0.379007000     -6.949734000     -1.309731000
H        0.564499000     -7.049499000      0.448364000
H        1.707609000     -7.894542000     -0.618429000
C        2.787253000     -5.669808000     -1.846561000
H        3.416870000     -6.559060000     -1.975486000
H        3.431941000     -4.783861000     -1.880695000
H        2.106188000     -5.617553000     -2.702557000
C       -1.904537000      2.758782000     -1.791573000
H       -2.888208000      2.870671000     -1.318573000
H       -5.303823000     -3.951767000     -3.646491000
H       -7.044945000     -4.297489000     -3.408805000
H       -6.436340000     -3.829133000     -5.015021000
H       -1.255104000      3.590983000     -1.489321000
H       -2.014076000      2.760806000     -2.881147000
C       -5.711405000     -2.903001000      1.104323000
C       -5.209905000     -2.221085000      2.380736000
C       -3.801909000     -1.644604000      2.295128000
C       -6.066261000     -1.944817000     -0.032432000
C       -6.454092000     -2.696711000     -1.302018000
C       -6.618526000     -1.757959000     -2.481240000
H       -4.938750000     -3.607657000      0.760361000
H       -5.900340000     -1.419269000      2.676985000
H       -3.085613000     -2.403436000      1.951682000
H       -5.219429000     -1.291030000     -0.249318000
H       -7.400004000     -3.243807000     -1.167483000
H       -6.591382000     -3.515542000      1.349986000
H       -5.207519000     -2.955188000      3.199108000
H       -3.478195000     -1.329701000      3.293722000
H       -6.885858000     -1.281931000      0.268696000
H       -5.699603000     -3.458107000     -1.525167000
O       -3.748064000     -0.556672000      1.379296000
O       -6.809309000     -0.572582000     -2.367318000
C       -2.737425000      2.827937000      4.310416000
C       -1.424423000      2.089544000      4.064753000
C       -1.562894000      0.605090000      3.768478000
C       -3.701763000      2.806889000      3.125913000
C       -4.143745000      1.409808000      2.697585000
C       -3.162952000      0.640806000      1.816089000
H       -3.236607000      2.390241000      5.188808000
H       -0.889363000      2.535670000      3.223458000
H       -2.306907000      0.130673000      4.423202000
H       -3.250981000      3.304675000      2.260315000
H       -5.038810000      1.476293000      2.071091000
H       -2.513869000      3.870544000      4.572358000
H       -0.775594000      2.198972000      4.944189000
H       -0.611926000      0.093231000      3.926380000
H       -4.595328000      3.386742000      3.389363000
H       -4.414955000      0.794763000      3.565894000
O       -1.877756000      0.312458000      2.404889000
O       -2.815038000      1.348595000      0.702362000
138
TS4ared  E = -3605.2130294 Imaginary frequency =226.97i
Ti      -0.961595000      0.334253000      0.234847000
Fe       4.306929000     -0.429210000      0.705344000
S        1.796341000      0.201344000     -1.523697000
S        1.273603000     -1.346239000      2.174589000
O       -9.261055000      0.738535000     -2.282799000
O       -1.002261000      0.890154000     -1.479524000
O        0.289508000      1.635870000      0.697741000
O       -0.624378000     -1.434777000     -0.103105000
C       -9.934408000     -0.359610000     -2.884651000
C        1.033520000      2.454825000     -0.074740000
C        1.108909000      3.842175000      0.206727000
C        1.869164000      4.648307000     -0.646471000
H        1.919045000      5.706025000     -0.427795000
C        2.551864000      4.170047000     -1.767514000
C        2.473117000      2.800458000     -2.013216000
H        2.980118000      2.361481000     -2.867783000
C        1.765694000      1.944195000     -1.171657000
C        0.389127000      4.446120000      1.417555000
C        0.633864000      5.956260000      1.561865000
H        0.100519000      6.320812000      2.447543000
H        0.260485000      6.521070000      0.699507000
H        1.696156000      6.190980000      1.698470000
C       -1.129744000      4.247934000      1.258881000
H       -1.391501000      3.201342000      1.103449000
H       -1.497750000      4.814909000      0.395430000
H       -1.659390000      4.607019000      2.150549000
C        0.922166000      3.779574000      2.701007000
H        0.398527000      4.169839000      3.582716000
H        1.991035000      3.994400000      2.819418000
H        0.795799000      2.696278000      2.678469000
C        3.366546000      5.068136000     -2.702499000
C        3.333808000      6.540753000     -2.273133000
H        2.313481000      6.941999000     -2.276368000
H        3.927950000      7.142423000     -2.970557000
H        3.756751000      6.682237000     -1.271510000
C        2.796887000      4.969430000     -4.130400000
H        2.835464000      3.944116000     -4.513497000
H        3.370548000      5.604356000     -4.817268000
H        1.750875000      5.296074000     -4.153683000
C        4.834059000      4.597828000     -2.701569000
H        4.928958000      3.562294000     -3.046270000
H        5.258548000      4.656227000     -1.692218000
H        5.441006000      5.226752000     -3.364912000
C        3.479391000     -0.192445000     -1.148002000
C        4.626034000      0.648332000     -0.990824000
H        4.623563000      1.729181000     -1.010647000
C        5.747507000     -0.190742000     -0.713732000
H        6.751040000      0.151541000     -0.493683000
C        5.298015000     -1.543421000     -0.700665000
H        5.899114000     -2.415191000     -0.475162000
C        3.899540000     -1.546261000     -0.969005000
H        3.250930000     -2.409113000     -0.996019000
C        2.937881000     -0.738704000      2.184143000
C        3.230254000      0.656605000      2.051822000
H        2.511919000      1.411566000      1.770743000
C        4.623809000      0.837662000      2.276892000
H        5.161977000      1.772989000      2.188924000
C        5.199912000     -0.438998000      2.547531000
H        6.251641000     -0.641410000      2.707294000
C        4.163314000     -1.413710000      2.500152000
H        4.287422000     -2.476713000      2.650876000
C        0.242863000     -2.449815000     -0.119203000
C        1.216793000     -2.571813000      0.892240000
C        2.109473000     -3.644063000      0.899199000
H        2.819299000     -3.707605000      1.711984000
C        2.122661000     -4.576639000     -0.130644000
C        1.140520000     -4.442646000     -1.124582000
H        1.125537000     -5.177886000     -1.920381000
C        0.186035000     -3.425232000     -1.150042000
C       -0.870649000     -3.346618000     -2.260649000
C       -2.284421000     -3.341260000     -1.643941000
H       -3.038071000     -3.340109000     -2.442036000
H       -2.445588000     -2.457653000     -1.024491000
H       -2.440638000     -4.238948000     -1.031816000
C       -0.661037000     -2.068652000     -3.094814000
H        0.343120000     -2.056582000     -3.534250000
H       -0.779592000     -1.163335000     -2.497602000
H       -1.392091000     -2.036288000     -3.913699000
C       -0.787427000     -4.548484000     -3.214606000
H       -0.936314000     -5.501680000     -2.692304000
H        0.171414000     -4.588119000     -3.745105000
H       -1.573790000     -4.460330000     -3.972950000
C        3.168173000     -5.691887000     -0.220225000
C        4.198803000     -5.605317000      0.914128000
H        4.945106000     -6.399913000      0.799209000
H        3.734157000     -5.730293000      1.899346000
H        4.728948000     -4.644812000      0.901648000
C        2.473620000     -7.063811000     -0.147768000
H        1.752449000     -7.193750000     -0.962230000
H        1.933338000     -7.175015000      0.799379000
H        3.210766000     -7.873547000     -0.220302000
C        3.926970000     -5.568233000     -1.556225000
H        4.688867000     -6.353780000     -1.637448000
H        4.428080000     -4.596180000     -1.631068000
H        3.257333000     -5.664290000     -2.417383000
C       -1.514299000      1.972080000     -2.202725000
H       -2.605388000      2.009478000     -2.096747000
H       -9.247941000     -1.011444000     -3.437685000
H      -10.486476000     -0.954084000     -2.146615000
H      -10.645681000      0.081302000     -3.585526000
H       -1.084747000      2.914394000     -1.835467000
H       -1.249432000      1.850176000     -3.259781000
C       -6.415152000     -2.292689000      0.532289000
C       -5.520862000     -2.267178000      1.781501000
C       -4.036910000     -2.024277000      1.523949000
C       -6.813649000     -0.894001000      0.059961000
C       -7.885985000     -0.881452000     -1.022046000
C       -8.278441000      0.545346000     -1.370281000
H       -5.912715000     -2.839916000     -0.277697000
H       -5.918924000     -1.529148000      2.489498000
H       -3.598114000     -2.894856000      1.029565000
H       -5.938966000     -0.355375000     -0.312319000
H       -8.777796000     -1.433831000     -0.693865000
H       -7.325127000     -2.860502000      0.772025000
H       -5.574309000     -3.236715000      2.295291000
H       -3.476902000     -1.852054000      2.448535000
H       -7.192008000     -0.317407000      0.913361000
H       -7.535200000     -1.391869000     -1.929893000
O       -3.746383000     -0.957695000      0.606460000
O       -7.758732000      1.514300000     -0.871704000
C       -3.189390000      2.169638000      3.931586000
C       -1.752823000      1.659441000      3.833077000
C       -1.561199000      0.219927000      3.372567000
C       -3.983334000      2.242517000      2.623922000
C       -4.421190000      0.891099000      2.060530000
C       -3.529514000      0.301986000      1.006932000
H       -3.748039000      1.554400000      4.654650000
H       -1.185240000      2.293916000      3.149924000
H       -2.240404000     -0.449175000      3.929900000
H       -3.416789000      2.778478000      1.856906000
H       -5.386334000      0.996746000      1.546151000
H       -3.157681000      3.180371000      4.360724000
H       -1.279779000      1.760325000      4.820458000
H       -0.538662000     -0.097668000      3.609455000
H       -4.888058000      2.834004000      2.808899000
H       -4.576668000      0.162533000      2.862047000
O       -1.781775000      0.036187000      2.000063000
O       -2.936036000      1.015269000      0.150405000
138
8ared   E = -3605.2596582
Fe       3.568367000      0.409075000      2.434471000
S        4.271369000      1.626420000     -0.735946000
S        1.338692000     -1.322870000      0.416021000
O      -15.801410000     -0.090718000      1.107758000
O        3.057189000      0.665703000     -3.377095000
O        1.387201000      1.450584000     -1.139458000
O        3.546580000     -1.333304000     -1.483332000
C      -17.053410000     -0.781804000      1.137226000
C        1.752045000      2.669722000     -0.745027000
C        0.796596000      3.697106000     -0.550456000
C        1.261654000      4.931264000     -0.084767000
H        0.531559000      5.713811000      0.072306000
C        2.606257000      5.219898000      0.179867000
C        3.530337000      4.199212000     -0.046287000
H        4.592949000      4.364842000      0.108405000
C        3.110048000      2.943531000     -0.473331000
C       -0.689890000      3.448136000     -0.835934000
C       -1.547056000      4.701072000     -0.604874000
H       -2.593201000      4.467255000     -0.832587000
H       -1.244601000      5.531277000     -1.254511000
H       -1.508036000      5.042204000      0.436726000
C       -0.868956000      3.024756000     -2.307424000
H       -0.288415000      2.130405000     -2.539131000
H       -0.545704000      3.828857000     -2.979287000
H       -1.926785000      2.814588000     -2.510229000
C       -1.216761000      2.345884000      0.103104000
H       -2.272419000      2.138212000     -0.110129000
H       -1.137450000      2.660508000      1.150792000
H       -0.653455000      1.419555000     -0.021875000
C        3.087026000      6.582328000      0.689819000
C        1.930569000      7.568097000      0.902413000
H        1.394367000      7.773325000     -0.031425000
H        2.322166000      8.521896000      1.274316000
H        1.209284000      7.196164000      1.639632000
C        4.063104000      7.197024000     -0.331267000
H        4.938677000      6.558534000     -0.491847000
H        4.421963000      8.172988000      0.019120000
H        3.571250000      7.339456000     -1.300183000
C        3.809008000      6.391943000      2.038091000
H        4.685256000      5.741060000      1.940973000
H        3.136312000      5.942807000      2.778224000
H        4.155578000      7.356393000      2.429989000
C        4.704342000      1.124175000      0.906507000
C        4.864580000      1.940714000      2.069611000
H        4.593013000      2.984185000      2.149505000
C        5.360375000      1.108026000      3.115160000
H        5.531199000      1.416099000      4.138975000
C        5.508902000     -0.213333000      2.600748000
H        5.814671000     -1.086455000      3.162750000
C        5.102577000     -0.209041000      1.236098000
H        5.057094000     -1.061860000      0.576978000
C        1.830041000     -0.503416000      1.907413000
C        1.603387000      0.887253000      2.149436000
H        1.249196000      1.604090000      1.425106000
C        1.988086000      1.158179000      3.493257000
H        1.987820000      2.133843000      3.961915000
C        2.453103000     -0.055705000      4.079133000
H        2.870325000     -0.164649000      5.072264000
C        2.355098000     -1.088845000      3.101832000
H        2.674377000     -2.115968000      3.211836000
C        3.513740000     -2.452759000     -0.766509000
C        2.535599000     -2.621357000      0.232710000
C        2.482115000     -3.772849000      1.020761000
H        1.681773000     -3.860008000      1.747470000
C        3.435434000     -4.774684000      0.868914000
C        4.408040000     -4.587891000     -0.128697000
H        5.145793000     -5.370784000     -0.263546000
C        4.480128000     -3.473348000     -0.962019000
C        5.544231000     -3.334889000     -2.057640000
C        4.850919000     -3.204736000     -3.429362000
H        5.602729000     -3.090278000     -4.220677000
H        4.181370000     -2.342893000     -3.461871000
H        4.262398000     -4.103715000     -3.647813000
C        6.419856000     -2.095151000     -1.786301000
H        6.943937000     -2.193431000     -0.827932000
H        5.823085000     -1.181189000     -1.758720000
H        7.176173000     -1.989088000     -2.574347000
C        6.473650000     -4.555568000     -2.117665000
H        5.924530000     -5.479296000     -2.336134000
H        7.031370000     -4.694818000     -1.183590000
H        7.207343000     -4.412113000     -2.919071000
C        3.455841000     -6.044809000      1.724211000
C        2.321392000     -6.064618000      2.757038000
H        2.376362000     -6.984356000      3.350478000
H        1.335157000     -6.038867000      2.278914000
H        2.389881000     -5.219143000      3.452312000
C        3.302365000     -7.280385000      0.816867000
H        4.112752000     -7.349458000      0.083176000
H        2.355332000     -7.242093000      0.266611000
H        3.315471000     -8.200010000      1.415161000
C        4.795398000     -6.126278000      2.481291000
H        4.831117000     -7.030003000      3.102432000
H        4.925024000     -5.255571000      3.134798000
H        5.649202000     -6.159617000      1.795945000
C        4.300589000      0.769820000     -4.009206000
H        4.739694000      1.757591000     -3.817931000
H      -17.326443000     -1.130958000      0.136689000
H      -17.003347000     -1.645164000      1.807771000
H      -17.782521000     -0.056741000      1.501280000
H        4.989072000      0.000318000     -3.637459000
H        4.169205000      0.639442000     -5.090771000
C      -10.993506000      0.036957000      0.210979000
C       -9.778203000     -0.752918000     -0.274136000
C       -8.515012000      0.085092000     -0.264305000
C      -12.274189000     -0.795778000      0.203516000
C      -13.485132000     -0.006611000      0.685894000
C      -14.754940000     -0.825472000      0.679520000
H      -10.805593000      0.413187000      1.227643000
H       -9.626510000     -1.636424000      0.359564000
H       -8.274263000      0.448378000      0.742203000
H      -12.148449000     -1.684434000      0.834526000
H      -13.654806000      0.883561000      0.065193000
H      -11.130079000      0.926566000     -0.421812000
H       -9.953050000     -1.123573000     -1.292580000
H       -8.603850000      0.963947000     -0.914368000
H      -12.470302000     -1.174245000     -0.807441000
H      -13.334017000      0.373040000      1.705486000
O       -7.440158000     -0.743816000     -0.736166000
O      -14.846496000     -1.984200000      0.340949000
C       -2.740692000     -1.437219000     -1.941369000
C       -1.387229000     -0.747711000     -2.080047000
C       -0.268494000     -1.673374000     -2.530234000
C       -3.810732000     -0.470745000     -1.436270000
C       -5.185085000     -1.114340000     -1.310351000
C       -6.232543000     -0.149712000     -0.803863000
H       -3.047338000     -1.859583000     -2.910058000
H       -1.455967000      0.084572000     -2.790750000
H       -0.489079000     -2.107658000     -3.515948000
H       -3.878122000      0.394521000     -2.107938000
H       -5.161760000     -1.974678000     -0.627561000
H       -2.654961000     -2.287062000     -1.247784000
H       -1.092905000     -0.309192000     -1.120673000
H       -0.148291000     -2.505807000     -1.820188000
H       -3.512582000     -0.065691000     -0.461609000
H       -5.530676000     -1.514444000     -2.273029000
O        0.940989000     -0.971365000     -2.625181000
O       -6.036013000      1.004831000     -0.494254000
Ti       2.269998000     -0.018167000     -1.929195000
102
box(box_spin2)   E = -2823.5193706
Fe       0.019112000     -2.480193000      0.044656000
S        1.294997000      0.163599000     -1.927579000
S       -1.285647000      0.211618000      1.928597000
O       -0.612385000      3.321766000      1.361166000
O        0.597656000      3.295125000     -1.450274000
O        1.677435000      1.288231000      0.739090000
O       -1.670545000      1.249371000     -0.773753000
C       -1.018286000      4.236178000      2.339578000
C        2.787232000      0.693384000      0.295553000
C        3.969511000      0.662582000      1.072269000
C        5.058601000     -0.047939000      0.554680000
H        5.959705000     -0.085718000      1.151329000
C        5.070798000     -0.692865000     -0.690148000
C        3.912606000     -0.601176000     -1.462096000
H        3.871844000     -1.030781000     -2.459407000
C        2.788328000      0.053960000     -0.964266000
C        4.056827000      1.424531000      2.403773000
C        5.434558000      1.268916000      3.064576000
H        5.450622000      1.834754000      4.002139000
H        6.240751000      1.661098000      2.434148000
H        5.660013000      0.224065000      3.309780000
C        3.828277000      2.926886000      2.137890000
H        2.836160000      3.114182000      1.720164000
H        4.578362000      3.314359000      1.439275000
H        3.915017000      3.489611000      3.074984000
C        3.001103000      0.909547000      3.401877000
H        3.099867000      1.440565000      4.355818000
H        3.143893000     -0.159566000      3.604776000
H        1.985528000      1.073222000      3.033051000
C        6.286264000     -1.455798000     -1.227523000
C        7.450532000     -1.475086000     -0.228330000
H        7.818004000     -0.465797000     -0.010543000
H        8.286970000     -2.042580000     -0.650028000
H        7.171027000     -1.954436000      0.717415000
C        6.773393000     -0.789114000     -2.528248000
H        6.000160000     -0.790756000     -3.304547000
H        7.643751000     -1.323279000     -2.926896000
H        7.064616000      0.251300000     -2.346910000
C        5.877603000     -2.913255000     -1.518710000
H        5.087842000     -2.972364000     -2.277178000
H        5.516722000     -3.406861000     -0.608023000
H        6.734363000     -3.483472000     -1.895901000
C        0.601760000     -1.439268000     -1.727887000
C        1.283634000     -2.692144000     -1.567170000
H        2.354216000     -2.814062000     -1.468043000
C        0.298451000     -3.726150000     -1.570824000
H        0.491423000     -4.786004000     -1.461232000
C       -0.983110000     -3.111437000     -1.685541000
H       -1.939980000     -3.617262000     -1.656758000
C       -0.796531000     -1.707188000     -1.776121000
H       -1.572980000     -0.957064000     -1.808411000
C       -0.574192000     -1.388780000      1.783917000
C        0.826698000     -1.641095000      1.839517000
H        1.596124000     -0.883055000      1.848005000
C        1.026956000     -3.045767000      1.792956000
H        1.988659000     -3.542964000      1.779466000
C       -0.248566000     -3.676454000      1.698536000
H       -0.431110000     -4.741086000      1.622640000
C       -1.243552000     -2.652504000      1.662952000
H       -2.313055000     -2.786236000      1.569284000
C       -2.775184000      0.663094000     -0.308456000
C       -2.775573000      0.061840000      0.966581000
C       -3.901301000     -0.582883000      1.489387000
H       -3.852588000     -0.979182000      2.498204000
C       -5.056480000     -0.693413000      0.723823000
C       -5.042994000     -0.085621000     -0.545094000
H       -5.950519000     -0.144110000     -1.134020000
C       -3.960521000      0.606100000     -1.087052000
C       -4.048083000      1.323945000     -2.442403000
C       -3.823265000      2.834805000     -2.226285000
H       -3.912486000      3.365825000     -3.181433000
H       -2.831246000      3.038765000     -1.816356000
H       -4.573941000      3.243099000     -1.540246000
C       -2.990828000      0.777976000     -3.422228000
H       -3.130264000     -0.297994000     -3.587809000
H       -1.975723000      0.957784000     -3.059866000
H       -3.091619000      1.275270000     -4.393928000
C       -5.425316000      1.142983000     -3.097650000
H       -6.232329000      1.554939000     -2.480943000
H       -5.648132000      0.089766000     -3.307083000
H       -5.442591000      1.676380000     -4.053977000
C       -6.317331000     -1.411800000      1.212505000
C       -6.134564000     -2.009623000      2.613469000
H       -7.053249000     -2.520986000      2.919584000
H       -5.924736000     -1.238173000      3.363575000
H       -5.325054000     -2.750179000      2.639814000
C       -7.488955000     -0.412020000      1.262092000
H       -7.705430000      0.013892000      0.276571000
H       -7.266829000      0.415650000      1.944774000
H       -8.399308000     -0.911185000      1.613896000
C       -6.657274000     -2.556609000      0.238792000
H       -7.560225000     -3.082373000      0.570139000
H       -5.838692000     -3.285118000      0.190243000
H       -6.842423000     -2.190271000     -0.776647000
C        0.937093000      4.370781000     -2.280327000
H        2.020694000      4.384000000     -2.447258000
H       -0.214709000      4.955146000      2.538202000
H       -1.907886000      4.779687000      1.999968000
H       -1.257663000      3.704593000      3.268786000
H        0.429327000      4.268307000     -3.246681000
H        0.636274000      5.318749000     -1.817609000
Zr      -0.000522000      2.153660000     -0.028642000
102
box_spin4 E = -2823.5051276
Fe      -0.121293000     -2.517419000     -0.329563000
S       -1.126778000      0.079881000      1.844162000
S        1.482657000      0.301349000     -2.008252000
O        0.338320000      3.321819000     -1.564144000
O       -0.898957000      3.201161000      1.240568000
O       -1.653585000      1.019715000     -0.877728000
O        1.647057000      1.452522000      0.648665000
C        0.644829000      4.216104000     -2.595723000
C       -2.749680000      0.490991000     -0.318276000
C       -3.994957000      0.478463000     -0.989694000
C       -5.060586000     -0.168104000     -0.352856000
H       -6.008693000     -0.198558000     -0.871671000
C       -4.994480000     -0.752949000      0.919356000
C       -3.779356000     -0.655822000      1.596762000
H       -3.674045000     -1.030154000      2.611367000
C       -2.678702000     -0.065013000      0.979834000
C       -4.186117000      1.221283000     -2.321744000
C       -5.617244000      1.075041000     -2.860624000
H       -5.705829000      1.626397000     -3.802767000
H       -6.362553000      1.488656000     -2.171943000
H       -5.875309000      0.029493000     -3.067461000
C       -3.919944000      2.723689000     -2.091330000
H       -2.892242000      2.904058000     -1.765278000
H       -4.600682000      3.126328000     -1.332997000
H       -4.081355000      3.280097000     -3.022371000
C       -3.226236000      0.692515000     -3.403706000
H       -3.432141000      1.185715000     -4.360764000
H       -3.361161000     -0.386312000     -3.552981000
H       -2.185230000      0.896751000     -3.142985000
C       -6.186218000     -1.447818000      1.586249000
C       -7.424214000     -1.479007000      0.680371000
H       -7.780099000     -0.470558000      0.440152000
H       -8.240710000     -1.999091000      1.192574000
H       -7.231586000     -2.012349000     -0.258085000
C       -6.552001000     -0.701067000      2.883286000
H       -5.722088000     -0.690499000      3.598561000
H       -7.404697000     -1.185293000      3.373367000
H       -6.825394000      0.338316000      2.670463000
C       -5.797625000     -2.901161000      1.921688000
H       -4.951369000     -2.947450000      2.617317000
H       -5.525079000     -3.452135000      1.013358000
H       -6.637759000     -3.422465000      2.394893000
C       -0.449131000     -1.522054000      1.616749000
C       -1.155903000     -2.760810000      1.532479000
H       -2.232419000     -2.874938000      1.518641000
C       -0.182111000     -3.790650000      1.417504000
H       -0.390125000     -4.850422000      1.331850000
C        1.126830000     -3.193906000      1.520763000
H        2.067260000     -3.722823000      1.437962000
C        0.969405000     -1.811040000      1.632296000
H        1.753943000     -1.067346000      1.648004000
C        0.864195000     -1.333583000     -2.023993000
C       -0.511645000     -1.635194000     -2.355380000
H       -1.286665000     -0.893392000     -2.489062000
C       -0.651987000     -3.030444000     -2.400436000
H       -1.566922000     -3.574090000     -2.601457000
C        0.618403000     -3.613503000     -2.048100000
H        0.833248000     -4.673426000     -1.989553000
C        1.557601000     -2.563177000     -1.852956000
H        2.592669000     -2.668018000     -1.560499000
C        2.779647000      0.838556000      0.316020000
C        2.894978000      0.197031000     -0.934554000
C        4.063229000     -0.460292000     -1.333551000
H        4.110100000     -0.882211000     -2.331819000
C        5.139773000     -0.551956000     -0.459079000
C        5.005982000      0.080285000      0.791726000
H        5.850250000      0.027578000      1.468717000
C        3.880913000      0.787706000      1.211056000
C        3.826707000      1.513050000      2.563304000
C        3.619620000      3.022300000      2.321547000
H        3.607296000      3.554677000      3.279949000
H        2.675695000      3.221698000      1.809284000
H        4.436561000      3.432372000      1.717050000
C        2.675062000      0.958892000      3.425728000
H        2.821959000     -0.108455000      3.633746000
H        1.705215000      1.097682000      2.941685000
H        2.647262000      1.480606000      4.389432000
C        5.128746000      1.339054000      3.358656000
H        5.993891000      1.752702000      2.827714000
H        5.332531000      0.287374000      3.593610000
H        5.044146000      1.874805000      4.310084000
C        6.438911000     -1.282868000     -0.808552000
C        6.393138000     -1.903077000     -2.210939000
H        7.335901000     -2.420767000     -2.416669000
H        6.260725000     -1.143446000     -2.990185000
H        5.588073000     -2.642941000     -2.305498000
C        7.615361000     -0.288941000     -0.756871000
H        7.735165000      0.152327000      0.238305000
H        7.467379000      0.528171000     -1.471569000
H        8.553197000     -0.797864000     -1.007982000
C        6.672779000     -2.412941000      0.212700000
H        7.600828000     -2.948352000     -0.018657000
H        5.848782000     -3.136689000      0.190811000
H        6.758131000     -2.030966000      1.235643000
C       -1.440170000      4.254801000      1.989034000
H       -2.515223000      4.093303000      2.131048000
H       -0.267546000      4.716111000     -2.941742000
H        1.353793000      4.972850000     -2.239699000
H        1.094454000      3.673651000     -3.436722000
H       -0.953618000      4.300164000      2.970318000
H       -1.288111000      5.208791000      1.469550000
Zr      -0.105494000      2.124638000     -0.136058000
102
box_spin6 E = -2823.49100783
Fe       1.339255000     -1.915763000     -0.829270000
S        1.277848000      0.852667000     -2.288110000
S       -0.698025000      0.059783000      1.778003000
O       -0.997937000      3.388597000      1.367104000
O       -0.420627000      3.768087000     -1.638511000
O        1.556956000      2.111311000      0.353443000
O       -1.929288000      1.254051000     -0.602162000
C       -1.562172000      4.189668000      2.368501000
C        2.483817000      1.204976000      0.175669000
C        3.524015000      1.002353000      1.137004000
C        4.421732000     -0.039795000      0.910502000
H        5.183284000     -0.223691000      1.656402000
C        4.403953000     -0.865325000     -0.227154000
C        3.459064000     -0.566475000     -1.217979000
H        3.556009000     -1.018879000     -2.195954000
C        2.477412000      0.419248000     -1.007953000
C        3.628866000      1.916048000      2.363612000
C        4.815094000      1.534015000      3.260622000
H        4.857148000      2.221539000      4.111522000
H        5.773356000      1.610337000      2.733812000
H        4.717815000      0.520151000      3.668123000
C        3.846654000      3.365555000      1.877373000
H        3.003272000      3.721668000      1.281776000
H        4.757908000      3.440103000      1.273346000
H        3.959527000      4.029059000      2.742366000
C        2.348085000      1.845565000      3.222196000
H        2.446608000      2.530077000      4.072435000
H        2.196760000      0.840915000      3.635120000
H        1.457943000      2.132539000      2.659959000
C        5.432243000     -1.968951000     -0.469644000
C        6.027365000     -2.491410000      0.847032000
H        6.627828000     -1.732619000      1.359342000
H        6.691728000     -3.337137000      0.642317000
H        5.250511000     -2.834419000      1.540344000
C        6.569013000     -1.385723000     -1.335351000
H        6.189782000     -1.022762000     -2.297400000
H        7.326356000     -2.152460000     -1.535007000
H        7.056769000     -0.547193000     -0.826716000
C        4.785639000     -3.150096000     -1.219269000
H        4.477674000     -2.883869000     -2.235948000
H        3.899665000     -3.523032000     -0.688173000
H        5.497887000     -3.976772000     -1.309176000
C        0.646381000     -0.782205000     -2.584807000
C        1.385802000     -1.874399000     -3.149800000
H        2.328960000     -1.804162000     -3.673209000
C        0.600284000     -3.045608000     -2.999225000
H        0.887819000     -4.038463000     -3.321251000
C       -0.614474000     -2.686174000     -2.375960000
H       -1.413183000     -3.364174000     -2.103846000
C       -0.589699000     -1.297020000     -2.099964000
H       -1.346908000     -0.718914000     -1.595615000
C        0.195165000     -1.396865000      1.428740000
C        1.575100000     -1.581869000      1.763147000
H        2.201101000     -0.861621000      2.263754000
C        1.972748000     -2.841911000      1.299707000
H        2.954038000     -3.278579000      1.422420000
C        0.845126000     -3.466594000      0.651929000
H        0.804962000     -4.482138000      0.277554000
C       -0.250178000     -2.570473000      0.741752000
H       -1.257948000     -2.740618000      0.395300000
C       -2.751002000      0.385781000      0.001039000
C       -2.316791000     -0.314269000      1.141822000
C       -3.121657000     -1.261364000      1.784135000
H       -2.738352000     -1.754077000      2.670901000
C       -4.381834000     -1.557494000      1.278542000
C       -4.799550000     -0.848077000      0.137409000
H       -5.786109000     -1.067823000     -0.252315000
C       -4.040844000      0.118313000     -0.520943000
C       -4.565921000      0.870853000     -1.751745000
C       -4.616356000      2.382198000     -1.448429000
H       -5.019041000      2.922064000     -2.313645000
H       -3.623755000      2.783669000     -1.231550000
H       -5.267723000      2.584418000     -0.590544000
C       -3.651720000      0.609647000     -2.965921000
H       -3.590471000     -0.463155000     -3.184654000
H       -2.640976000      0.989211000     -2.801100000
H       -4.060396000      1.109088000     -3.852203000
C       -5.984929000      0.422593000     -2.131767000
H       -6.706046000      0.610137000     -1.327730000
H       -6.024601000     -0.640653000     -2.396791000
H       -6.319096000      0.988950000     -3.007503000
C       -5.310481000     -2.597466000      1.911592000
C       -4.680608000     -3.259233000      3.143997000
H       -5.374118000     -3.997135000      3.560880000
H       -4.465376000     -2.530045000      3.933930000
H       -3.752071000     -3.787577000      2.894831000
C       -6.621852000     -1.914234000      2.344940000
H       -7.149557000     -1.464335000      1.497194000
H       -6.426509000     -1.123611000      3.077967000
H       -7.296650000     -2.646477000      2.803259000
C       -5.618320000     -3.696438000      0.876143000
H       -6.284376000     -4.450901000      1.310502000
H       -4.698624000     -4.199856000      0.554724000
H       -6.111492000     -3.294445000     -0.015408000
C       -0.573254000      4.812852000     -2.559549000
H        0.195654000      4.733541000     -3.336889000
H       -1.613873000      5.232437000      2.033984000
H       -2.573889000      3.837227000      2.600634000
H       -0.946860000      4.134011000      3.273951000
H       -1.562712000      4.754793000     -3.027981000
H       -0.471848000      5.780263000     -2.053669000
Zr      -0.397499000      2.494212000     -0.212557000
120
1box  E = -3208.5724429
Fe      -1.412967000     -3.138389000      0.440102000
S        0.255951000     -0.857767000     -1.717927000
S       -1.805353000     -0.275747000      2.435000000
O        1.222554000      1.766185000      2.808731000
O        1.844507000      2.000466000     -0.529884000
O        1.465096000     -0.384896000      0.914509000
O       -1.185725000      1.520474000      0.221673000
C        1.629593000      2.002416000      4.118922000
C        2.256980000     -1.118272000      0.135365000
C        3.523822000     -1.576734000      0.578811000
C        4.262696000     -2.377633000     -0.300080000
H        5.225051000     -2.736677000      0.036759000
C        3.851147000     -2.735578000     -1.590525000
C        2.616273000     -2.247442000     -2.016781000
H        2.245932000     -2.461378000     -3.015675000
C        1.829585000     -1.475325000     -1.164698000
C        4.103468000     -1.155290000      1.941507000
C        5.410664000     -1.898726000      2.261593000
H        5.766958000     -1.592280000      3.251062000
H        6.208952000     -1.666592000      1.547593000
H        5.268627000     -2.985920000      2.283639000
C        4.421554000      0.352634000      1.905136000
H        3.519273000      0.951887000      1.763075000
H        5.125385000      0.584116000      1.098151000
H        4.877386000      0.663373000      2.853339000
C        3.122742000     -1.435245000      3.096904000
H        3.612782000     -1.225956000      4.055276000
H        2.819202000     -2.489568000      3.106328000
H        2.234456000     -0.804644000      3.031498000
C        4.693767000     -3.606628000     -2.527837000
C        6.004534000     -4.066692000     -1.876538000
H        6.647507000     -3.219826000     -1.610515000
H        6.564254000     -4.693455000     -2.579190000
H        5.825301000     -4.662821000     -0.974047000
C        5.038551000     -2.801179000     -3.794977000
H        4.139317000     -2.484675000     -4.334825000
H        5.641684000     -3.407728000     -4.480896000
H        5.611144000     -1.902395000     -3.540324000
C        3.885722000     -4.858872000     -2.919295000
H        2.956988000     -4.599671000     -3.440309000
H        3.625698000     -5.447698000     -2.031492000
H        4.471304000     -5.498083000     -3.590446000
C       -0.769456000     -2.234737000     -1.448547000
C       -0.401773000     -3.613994000     -1.305943000
H        0.612691000     -3.989657000     -1.331474000
C       -1.598667000     -4.380018000     -1.167152000
H       -1.651348000     -5.456278000     -1.059489000
C       -2.698467000     -3.470575000     -1.137499000
H       -3.740504000     -3.725744000     -0.993607000
C       -2.186019000     -2.151118000     -1.285582000
H       -2.764198000     -1.236846000     -1.267504000
C       -1.535111000     -2.007526000      2.205357000
C       -0.234478000     -2.588368000      2.132437000
H        0.675283000     -2.013755000      2.028391000
C       -0.376654000     -3.997492000      2.084690000
H        0.429886000     -4.709246000      1.961756000
C       -1.764893000     -4.309069000      2.141427000
H       -2.197599000     -5.300438000      2.089875000
C       -2.489877000     -3.084432000      2.203022000
H       -3.564920000     -2.984767000      2.247562000
C       -2.413980000      1.039493000      0.125798000
C       -2.901661000      0.136786000      1.093142000
C       -4.182816000     -0.413724000      1.005773000
H       -4.529903000     -1.052155000      1.808660000
C       -4.997192000     -0.137744000     -0.086875000
C       -4.509747000      0.787502000     -1.028075000
H       -5.156296000      1.043494000     -1.859007000
C       -3.265966000      1.413310000     -0.950349000
C       -2.838189000      2.493375000     -1.954501000
C       -2.593497000      3.809071000     -1.186988000
H       -2.303540000      4.599835000     -1.890689000
H       -1.799455000      3.693494000     -0.446138000
H       -3.505700000      4.133367000     -0.672710000
C       -1.554120000      2.083886000     -2.700050000
H       -1.694705000      1.132418000     -3.226701000
H       -0.704218000      1.980256000     -2.024226000
H       -1.304762000      2.844431000     -3.450554000
C       -3.923857000      2.757684000     -3.008237000
H       -4.861529000      3.103419000     -2.558948000
H       -4.133962000      1.869444000     -3.615184000
H       -3.581206000      3.543040000     -3.689973000
C       -6.379352000     -0.767873000     -0.278066000
C       -6.693889000     -1.805792000      0.807103000
H       -7.674223000     -2.256249000      0.617843000
H       -6.728992000     -1.357532000      1.806794000
H       -5.954521000     -2.617906000      0.815678000
C       -7.456765000      0.331871000     -0.228974000
H       -7.305423000      1.080693000     -1.013749000
H       -7.440192000      0.849450000      0.736488000
H       -8.454197000     -0.101546000     -0.369516000
C       -6.431320000     -1.475826000     -1.645605000
H       -7.412081000     -1.941231000     -1.798325000
H       -5.669126000     -2.262139000     -1.709554000
H       -6.262937000     -0.782303000     -2.475727000
C        3.144507000      2.004930000     -1.045000000
H        3.584999000      1.000256000     -1.006437000
H        2.629470000      1.580020000      4.286855000
H        1.665070000      3.081658000      4.319147000
H        0.928597000      1.538256000      4.824970000
H        3.126290000      2.332813000     -2.093208000
H        3.786397000      2.688869000     -0.472626000
C        1.805824000      6.664004000     -1.837843000
C        3.004991000      5.860466000     -1.331416000
C        3.089500000      5.730854000      0.182106000
C        0.444627000      6.090556000     -1.445081000
C        0.233544000      5.989796000      0.080623000
C        0.911880000      4.770732000      0.636459000
H        1.881026000      7.692938000     -1.457542000
H        3.005218000      4.850144000     -1.759249000
H        2.870248000      6.676341000      0.693096000
H        0.297751000      5.099132000     -1.893211000
H       -0.826969000      5.881616000      0.314268000
H        1.861584000      6.735763000     -2.930418000
H        3.929738000      6.345059000     -1.668830000
H        4.080906000      5.398874000      0.494026000
H       -0.346527000      6.733068000     -1.846976000
H        0.601209000      6.898318000      0.574268000
O        2.227203000      4.690940000      0.705505000
O        0.252610000      3.796377000      0.999690000
Zr       0.690093000      1.512862000      0.970333000
120
TS1box  E = -3208.5557577 Imaginary frequency =213.46i
Fe      -1.933782000      2.247567000     -1.633250000
S       -0.384122000      1.366739000      1.361334000
S       -1.344054000     -1.168285000     -1.924032000
O        1.525920000     -2.533765000     -1.245881000
O        1.496376000     -0.655495000      2.150729000
O        1.637450000      0.290220000     -0.521537000
O       -0.973006000     -1.903511000      0.850786000
C        2.006976000     -2.220517000     -2.522762000
C        2.014593000      1.460847000      0.016737000
C        3.260923000      2.056242000     -0.296476000
C        3.558953000      3.289956000      0.293220000
H        4.508422000      3.745741000      0.049202000
C        2.722354000      3.964228000      1.191296000
C        1.514405000      3.345780000      1.511060000
H        0.831736000      3.795183000      2.227092000
C        1.160500000      2.135076000      0.919219000
C        4.259024000      1.362426000     -1.235431000
C        5.545459000      2.181394000     -1.422451000
H        6.218982000      1.643437000     -2.098530000
H        6.081679000      2.329258000     -0.478014000
H        5.350387000      3.162939000     -1.870208000
C        4.663317000     -0.003240000     -0.646341000
H        3.814367000     -0.680221000     -0.549371000
H        5.115876000      0.119305000      0.344086000
H        5.402403000     -0.488538000     -1.295823000
C        3.624545000      1.174477000     -2.626509000
H        4.339249000      0.696575000     -3.307625000
H        3.346625000      2.143454000     -3.058871000
H        2.736292000      0.544095000     -2.573915000
C        3.083012000      5.310771000      1.826587000
C        4.443120000      5.835338000      1.348113000
H        5.259795000      5.155264000      1.616488000
H        4.652198000      6.800343000      1.822184000
H        4.463374000      5.990977000      0.262943000
C        3.135379000      5.154190000      3.358430000
H        2.173396000      4.830430000      3.770820000
H        3.392974000      6.109678000      3.830250000
H        3.890672000      4.415348000      3.648588000
C        2.006452000      6.348140000      1.452038000
H        1.014293000      6.055957000      1.815238000
H        1.948412000      6.474230000      0.364054000
H        2.243725000      7.322958000      1.893842000
C       -1.525196000      2.350621000      0.482705000
C       -1.317151000      3.599579000     -0.189695000
H       -0.375665000      4.131166000     -0.231815000
C       -2.556767000      3.999190000     -0.773329000
H       -2.723734000      4.904050000     -1.344136000
C       -3.513729000      2.971865000     -0.515919000
H       -4.540010000      2.948475000     -0.859473000
C       -2.875719000      1.952079000      0.245403000
H       -3.322649000      1.021240000      0.569639000
C       -1.484387000      0.462362000     -2.587708000
C       -0.355530000      1.336618000     -2.690286000
H        0.601712000      1.147166000     -2.219421000
C       -0.758448000      2.501956000     -3.391782000
H       -0.144267000      3.375726000     -3.569330000
C       -2.130020000      2.362973000     -3.739401000
H       -2.737590000      3.106876000     -4.239570000
C       -2.590593000      1.113126000     -3.239981000
H       -3.594838000      0.727400000     -3.337999000
C       -2.249161000     -1.614845000      0.599897000
C       -2.643102000     -1.265583000     -0.707920000
C       -3.977872000     -1.016694000     -1.033783000
H       -4.240003000     -0.837345000     -2.068043000
C       -4.952275000     -1.005217000     -0.041969000
C       -4.539963000     -1.326990000      1.263510000
H       -5.296568000     -1.339664000      2.038517000
C       -3.232455000     -1.656283000      1.623516000
C       -2.864960000     -2.054749000      3.059516000
C       -2.271008000     -3.478192000      3.061167000
H       -2.025293000     -3.774967000      4.087634000
H       -1.359184000     -3.533517000      2.462964000
H       -2.993750000     -4.200125000      2.663526000
C       -1.845006000     -1.059482000      3.646420000
H       -2.241413000     -0.036955000      3.623141000
H       -0.894247000     -1.073670000      3.111400000
H       -1.641656000     -1.314571000      4.693344000
C       -4.093556000     -2.059972000      3.981896000
H       -4.859775000     -2.768846000      3.646500000
H       -4.549459000     -1.066293000      4.070408000
H       -3.785307000     -2.365462000      4.987332000
C       -6.419432000     -0.669472000     -0.321694000
C       -6.651398000     -0.278037000     -1.787058000
H       -7.705436000     -0.024150000     -1.941353000
H       -6.409682000     -1.097222000     -2.474282000
H       -6.057114000      0.601649000     -2.069596000
C       -7.296405000     -1.893804000      0.001985000
H       -7.202654000     -2.192201000      1.051527000
H       -7.011248000     -2.751347000     -0.617325000
H       -8.352605000     -1.669191000     -0.187730000
C       -6.846189000      0.517706000      0.563191000
H       -7.893070000      0.780096000      0.371516000
H       -6.231309000      1.402598000      0.355879000
H       -6.753107000      0.291162000      1.630184000
C        2.670703000     -0.436587000      2.889024000
H        3.198617000      0.444110000      2.498714000
H        3.062260000     -1.919558000     -2.484097000
H        1.900780000     -3.088613000     -3.188167000
H        1.432654000     -1.389505000     -2.952337000
H        2.415662000     -0.261765000      3.940405000
H        3.329015000     -1.311818000      2.817605000
C        3.992398000     -6.551079000     -0.552027000
C        5.053561000     -5.455233000     -0.671197000
C        4.563167000     -4.167751000     -1.316421000
C        2.731821000     -6.145379000      0.215402000
C        1.965199000     -4.984445000     -0.443380000
C        2.555654000     -3.648893000     -0.070887000
H        3.699600000     -6.873266000     -1.562201000
H        5.462045000     -5.201101000      0.315436000
H        3.967892000     -4.356721000     -2.217307000
H        2.977086000     -5.880219000      1.252048000
H        0.926704000     -4.954121000     -0.107442000
H        4.441461000     -7.427372000     -0.069527000
H        5.892668000     -5.829724000     -1.271445000
H        5.399239000     -3.521750000     -1.591779000
H        2.057524000     -7.007545000      0.268777000
H        1.951777000     -5.103380000     -1.531909000
O        3.811902000     -3.355804000     -0.387806000
O        2.133242000     -3.054136000      0.993459000
Zr       0.926675000     -1.388880000      0.441536000
120
2box   E = -3208.5614217 
Fe      -1.723956000      2.257332000     -1.706215000
S       -0.290761000      1.417926000      1.358464000
S       -1.373018000     -1.198068000     -1.844397000
O        1.444385000     -2.661882000     -1.229436000
O        1.425470000     -0.743297000      2.279016000
O        1.703890000      0.144385000     -0.440173000
O       -1.117541000     -1.821206000      0.965271000
C        1.936270000     -2.421768000     -2.537984000
C        2.132260000      1.318055000      0.053080000
C        3.409047000      1.839060000     -0.272270000
C        3.766261000      3.075863000      0.276409000
H        4.739954000      3.472334000      0.024537000
C        2.960333000      3.825214000      1.142738000
C        1.718085000      3.284408000      1.469768000
H        1.052128000      3.796184000      2.159201000
C        1.306222000      2.072664000      0.917723000
C        4.375413000      1.066564000     -1.182321000
C        5.701235000      1.814893000     -1.389414000
H        6.348798000      1.222942000     -2.045328000
H        6.241716000      1.964080000     -0.447673000
H        5.557502000      2.790875000     -1.867939000
C        4.708212000     -0.298706000     -0.550257000
H        3.830105000     -0.934753000     -0.440678000
H        5.160419000     -0.166849000      0.439316000
H        5.428743000     -0.837445000     -1.177849000
C        3.736526000      0.868546000     -2.569969000
H        4.426071000      0.329709000     -3.231248000
H        3.512914000      1.835968000     -3.036187000
H        2.814497000      0.290314000     -2.500384000
C        3.387738000      5.172006000      1.734565000
C        4.778274000      5.605450000      1.252331000
H        5.554672000      4.892127000      1.552006000
H        5.035308000      6.573539000      1.695445000
H        4.816021000      5.722392000      0.162781000
C        3.418310000      5.066418000      3.271349000
H        2.436729000      4.809244000      3.684544000
H        3.722866000      6.022675000      3.712537000
H        4.130339000      4.299002000      3.594768000
C        2.372048000      6.251872000      1.313046000
H        1.362310000      6.026564000      1.675503000
H        2.330672000      6.343092000      0.220798000
H        2.657853000      7.227288000      1.723587000
C       -1.354258000      2.426396000      0.411194000
C       -1.054911000      3.630908000     -0.305845000
H       -0.081399000      4.101469000     -0.347436000
C       -2.254494000      4.079616000     -0.935326000
H       -2.352697000      4.967527000     -1.547245000
C       -3.278739000      3.124726000     -0.658190000
H       -4.297103000      3.149320000     -1.024371000
C       -2.721812000      2.101691000      0.160256000
H       -3.233519000      1.216084000      0.513823000
C       -1.374096000      0.409737000     -2.577173000
C       -0.185636000      1.200319000     -2.682526000
H        0.743229000      0.968614000     -2.174879000
C       -0.489984000      2.360044000     -3.440558000
H        0.187170000      3.182238000     -3.634635000
C       -1.858788000      2.299844000     -3.820233000
H       -2.401073000      3.061660000     -4.366322000
C       -2.416506000      1.105293000     -3.285570000
H       -3.441785000      0.783668000     -3.396576000
C       -2.364404000     -1.457831000      0.671231000
C       -2.704707000     -1.148556000     -0.661176000
C       -4.011123000     -0.829134000     -1.036524000
H       -4.235929000     -0.685999000     -2.085228000
C       -5.005162000     -0.703291000     -0.072538000
C       -4.645465000     -0.985512000      1.257722000
H       -5.419290000     -0.909808000      2.011893000
C       -3.372291000     -1.382771000      1.668874000
C       -3.067189000     -1.734733000      3.131204000
C       -2.575929000     -3.194440000      3.214992000
H       -2.373509000     -3.456563000      4.260122000
H       -1.658204000     -3.344045000      2.642476000
H       -3.339928000     -3.882705000      2.835364000
C       -1.992409000     -0.785935000      3.696631000
H       -2.311384000      0.260143000      3.610443000
H       -1.032113000     -0.898216000      3.191092000
H       -1.834663000     -0.999851000      4.760404000
C       -4.313856000     -1.608134000      4.019881000
H       -5.120396000     -2.277697000      3.698671000
H       -4.700076000     -0.581864000      4.048821000
H       -4.051396000     -1.884454000      5.046467000
C       -6.440082000     -0.287868000     -0.407030000
C       -6.610779000      0.045621000     -1.894933000
H       -7.641901000      0.358833000     -2.089489000
H       -6.407125000     -0.820025000     -2.535982000
H       -5.953738000      0.870539000     -2.202749000
C       -7.402500000     -1.436391000     -0.049758000
H       -7.353458000     -1.688712000      1.014791000
H       -7.159565000     -2.339619000     -0.620153000
H       -8.436881000     -1.153839000     -0.278108000
C       -6.809483000      0.965714000      0.409372000
H       -7.831601000      1.285652000      0.176239000
H       -6.132660000      1.797990000      0.178508000
H       -6.758644000      0.785527000      1.487979000
C        2.604604000     -0.536975000      3.017911000
H        3.167524000      0.304762000      2.593822000
H        2.987842000     -2.127042000     -2.502555000
H        1.809026000     -3.317142000     -3.156221000
H        1.341424000     -1.608328000     -2.957145000
H        2.346902000     -0.308229000      4.057722000
H        3.227159000     -1.439609000      2.988012000
C        3.502521000     -6.698397000     -0.356472000
C        4.638787000     -5.682024000     -0.471006000
C        4.293248000     -4.440326000     -1.281765000
C        2.203428000     -6.139953000      0.227781000
C        1.574452000     -5.031033000     -0.623143000
C        2.168264000     -3.659241000     -0.341795000
H        3.291850000     -7.111348000     -1.354504000
H        4.959212000     -5.347997000      0.524178000
H        3.793497000     -4.701887000     -2.225044000
H        2.368845000     -5.755265000      1.241998000
H        0.508361000     -4.928785000     -0.400102000
H        3.840598000     -7.542098000      0.257531000
H        5.507532000     -6.162672000     -0.940033000
H        5.199617000     -3.883026000     -1.534148000
H        1.479082000     -6.957619000      0.318903000
H        1.655297000     -5.268138000     -1.691679000
O        3.518369000     -3.494652000     -0.534164000
O        1.823780000     -3.172664000      0.875856000
Zr       0.818028000     -1.422300000      0.575687000
120
3box  E = -3208.5557777
Fe       0.919588000     -2.484434000     -1.793285000
S       -0.160950000     -1.390336000      1.323471000
S        1.507771000      0.934547000     -1.762911000
O        0.677194000      4.762686000      0.637034000
O       -1.198645000      1.061378000      2.393703000
O       -1.784895000      0.486055000     -0.334678000
O        1.489143000      1.488850000      1.066900000
C        1.555641000      5.285407000     -0.343326000
C       -2.499572000     -0.563238000      0.112317000
C       -3.874050000     -0.719012000     -0.198175000
C       -4.536731000     -1.843436000      0.305980000
H       -5.584297000     -1.956521000      0.063953000
C       -3.943577000     -2.819190000      1.115721000
C       -2.596349000     -2.641266000      1.424469000
H       -2.076089000     -3.345184000      2.068400000
C       -1.886586000     -1.556414000      0.912244000
C       -4.616920000      0.315837000     -1.053829000
C       -6.096619000     -0.042775000     -1.259888000
H       -6.571031000      0.732331000     -1.871704000
H       -6.645699000     -0.091037000     -0.312656000
H       -6.223413000     -0.996324000     -1.785842000
C       -4.572384000      1.687586000     -0.353564000
H       -3.549790000      2.010707000     -0.156797000
H       -5.103021000      1.646379000      0.604376000
H       -5.056937000      2.449533000     -0.975952000
C       -3.966704000      0.387079000     -2.448842000
H       -4.478176000      1.130905000     -3.071322000
H       -4.041152000     -0.583141000     -2.955043000
H       -2.913865000      0.666947000     -2.386864000
C       -4.700760000     -4.032473000      1.663967000
C       -6.165879000     -4.058802000      1.209285000
H       -6.718434000     -3.180668000      1.562836000
H       -6.662113000     -4.944488000      1.620220000
H       -6.255298000     -4.109055000      0.117625000
C       -4.670980000     -3.997802000      3.203994000
H       -3.648182000     -4.029342000      3.595474000
H       -5.209186000     -4.860112000      3.614503000
H       -5.147434000     -3.086477000      3.582145000
C       -4.016485000     -5.320039000      1.164608000
H       -2.976136000     -5.387508000      1.503527000
H       -4.022753000     -5.365007000      0.068690000
H       -4.542470000     -6.204391000      1.542560000
C        0.554703000     -2.628328000      0.323557000
C       -0.082441000     -3.672607000     -0.424047000
H       -1.149268000     -3.850245000     -0.456058000
C        0.931996000     -4.413414000     -1.101230000
H        0.766384000     -5.268342000     -1.744774000
C        2.187611000     -3.795363000     -0.820717000
H        3.151657000     -4.089612000     -1.215477000
C        1.954390000     -2.690594000      0.046225000
H        2.699897000     -1.997022000      0.412854000
C        1.068378000     -0.572500000     -2.572235000
C       -0.290070000     -1.010027000     -2.680163000
H       -1.116521000     -0.561507000     -2.143086000
C       -0.318850000     -2.168546000     -3.498743000
H       -1.194357000     -2.768774000     -3.711782000
C        1.010023000     -2.456457000     -3.913418000
H        1.320191000     -3.306829000     -4.507818000
C        1.875358000     -1.483756000     -3.340782000
H        2.947646000     -1.443287000     -3.465239000
C        2.585700000      0.820155000      0.724146000
C        2.802079000      0.480739000     -0.626229000
C        3.966499000     -0.163594000     -1.049551000
H        4.123538000     -0.324643000     -2.107820000
C        4.908670000     -0.587073000     -0.118790000
C        4.666818000     -0.265900000      1.229688000
H        5.407013000     -0.573572000      1.958369000
C        3.557270000      0.444474000      1.688806000
C        3.385779000      0.822166000      3.165747000
C        3.307836000      2.357887000      3.293644000
H        3.197032000      2.634496000      4.348752000
H        2.459897000      2.769860000      2.742461000
H        4.226577000      2.823102000      2.917652000
C        2.105483000      0.180703000      3.736504000
H        2.129744000     -0.909686000      3.617949000
H        1.201655000      0.561244000      3.258304000
H        2.031801000      0.398382000      4.808641000
C        4.568839000      0.338538000      4.017682000
H        5.519737000      0.775239000      3.690309000
H        4.664226000     -0.754278000      4.012561000
H        4.411081000      0.645380000      5.056944000
C        6.168931000     -1.364671000     -0.507012000
C        6.217342000     -1.670198000     -2.009878000
H        7.120006000     -2.244599000     -2.243197000
H        6.247911000     -0.755967000     -2.614139000
H        5.354766000     -2.271119000     -2.328893000
C        7.416067000     -0.540214000     -0.135739000
H        7.457090000     -0.329282000      0.938069000
H        7.421281000      0.418248000     -0.666351000
H        8.328691000     -1.085662000     -0.403114000
C        6.192067000     -2.704280000      0.254245000
H        7.084275000     -3.281307000     -0.014971000
H        5.310139000     -3.309759000      0.009742000
H        6.206638000     -2.561487000      1.339521000
C       -2.300630000      1.111683000      3.262944000
H       -3.135287000      0.539750000      2.836878000
H        1.813159000      4.521638000     -1.088026000
H        1.145548000      6.168858000     -0.850917000
H        2.459731000      5.579914000      0.191884000
H       -2.023507000      0.676164000      4.229159000
H       -2.610664000      2.153108000      3.410595000
C       -2.977517000      4.849740000     -2.105497000
C       -2.169718000      3.640844000     -2.574356000
C       -0.686636000      3.694561000     -2.251552000
C       -2.900548000      5.138780000     -0.604931000
C       -1.507657000      5.531278000     -0.110851000
C       -0.596067000      4.364139000      0.234441000
H       -2.642585000      5.740539000     -2.657314000
H       -2.567688000      2.724336000     -2.128140000
H       -0.250105000      4.673232000     -2.481520000
H       -3.250174000      4.276296000     -0.026191000
H       -1.578103000      6.079580000      0.834133000
H       -4.027080000      4.695244000     -2.386078000
H       -2.274590000      3.533435000     -3.662465000
H       -0.133766000      2.943840000     -2.822640000
H       -3.589254000      5.960829000     -0.378045000
H       -1.019633000      6.203605000     -0.826132000
O       -0.413963000      3.378575000     -0.878378000
O       -1.098613000      3.571460000      1.212894000
Zr      -0.478048000      1.689280000      0.721068000
120
TS2box  E = -3208.5494123  Imaginary frequency =231.11i
Fe       0.980349000     -2.606291000     -1.688381000
S       -0.130895000     -1.327974000      1.345270000
S        1.516599000      0.821394000     -1.880147000
O        0.618064000      4.740325000      0.680770000
O       -1.244054000      1.150334000      2.235192000
O       -1.770055000      0.418922000     -0.426211000
O        1.433954000      1.538304000      0.921953000
C        1.418800000      5.487225000     -0.232848000
C       -2.475161000     -0.607634000      0.084692000
C       -3.848601000     -0.794406000     -0.211447000
C       -4.495656000     -1.902377000      0.346479000
H       -5.541435000     -2.041788000      0.110533000
C       -3.888544000     -2.828276000      1.202552000
C       -2.545603000     -2.612232000      1.506018000
H       -2.016795000     -3.273122000      2.187500000
C       -1.850416000     -1.545572000      0.939178000
C       -4.611737000      0.200289000     -1.095470000
C       -6.080481000     -0.200641000     -1.303439000
H       -6.568825000      0.546025000     -1.939271000
H       -6.637522000     -0.238572000     -0.360413000
H       -6.177314000     -1.170694000     -1.805034000
C       -4.610357000      1.580924000     -0.409440000
H       -3.599063000      1.928174000     -0.192422000
H       -5.159254000      1.535772000      0.537923000
H       -5.096846000      2.328094000     -1.048102000
C       -3.958259000      0.263883000     -2.489619000
H       -4.487977000      0.981759000     -3.126955000
H       -4.009153000     -0.717806000     -2.976415000
H       -2.912739000      0.570006000     -2.432992000
C       -4.626595000     -4.026987000      1.806084000
C       -6.089736000     -4.099850000      1.350252000
H       -6.658197000     -3.215914000      1.661644000
H       -6.571906000     -4.974061000      1.800697000
H       -6.175036000     -4.201797000      0.261887000
C       -4.601605000     -3.920285000      3.342832000
H       -3.579471000     -3.916142000      3.737217000
H       -5.126265000     -4.771632000      3.792053000
H       -5.094208000     -3.000476000      3.677201000
C       -3.918938000     -5.324489000      1.368743000
H       -2.878624000     -5.357805000      1.712838000
H       -3.920936000     -5.420181000      0.276055000
H       -4.430763000     -6.199451000      1.786075000
C        0.601811000     -2.620882000      0.432517000
C       -0.018533000     -3.716308000     -0.254575000
H       -1.082912000     -3.908174000     -0.282719000
C        1.008685000     -4.487251000     -0.876609000
H        0.856837000     -5.382395000     -1.466623000
C        2.255450000     -3.839173000     -0.626700000
H        3.225434000     -4.146848000     -0.995914000
C        2.003946000     -2.685152000      0.167715000
H        2.739217000     -1.961647000      0.494870000
C        1.113148000     -0.744789000     -2.588708000
C       -0.238300000     -1.207095000     -2.681855000
H       -1.077193000     -0.733129000     -2.187104000
C       -0.243118000     -2.417324000     -3.422559000
H       -1.108300000     -3.041889000     -3.605846000
C        1.093978000     -2.713635000     -3.803946000
H        1.421468000     -3.596933000     -4.337982000
C        1.940138000     -1.694200000     -3.286554000
H        3.013276000     -1.647220000     -3.401724000
C        2.550543000      0.878776000      0.631243000
C        2.794529000      0.462038000     -0.692847000
C        3.978237000     -0.185110000     -1.054429000
H        4.154276000     -0.411286000     -2.097791000
C        4.914221000     -0.528928000     -0.085257000
C        4.646835000     -0.125097000      1.235772000
H        5.382169000     -0.368961000      1.993027000
C        3.515859000      0.589564000      1.631328000
C        3.316779000      1.065177000      3.076445000
C        3.210121000      2.604564000      3.094978000
H        3.081137000      2.952846000      4.126622000
H        2.360990000      2.959790000      2.507138000
H        4.125476000      3.059014000      2.697558000
C        2.040570000      0.443177000      3.677057000
H        2.085473000     -0.652104000      3.636542000
H        1.136115000      0.771564000      3.162732000
H        1.950670000      0.734750000      4.730344000
C        4.497220000      0.665371000      3.974313000
H        5.444395000      1.096085000      3.628629000
H        4.612484000     -0.423099000      4.046082000
H        4.320043000      1.040203000      4.987876000
C        6.194104000     -1.305830000     -0.404685000
C        6.273467000     -1.702259000     -1.884830000
H        7.190478000     -2.272156000     -2.068018000
H        6.296857000     -0.826427000     -2.543775000
H        5.427716000     -2.338349000     -2.179425000
C        7.420881000     -0.438225000     -0.065443000
H        7.440698000     -0.161180000      0.993858000
H        7.418792000      0.485784000     -0.654086000
H        8.346897000     -0.982674000     -0.284556000
C        6.226786000     -2.595532000      0.438133000
H        7.133550000     -3.171648000      0.220329000
H        5.359968000     -3.230853000      0.216461000
H        6.218978000     -2.385829000      1.512615000
C       -2.323317000      1.300181000      3.117570000
H       -3.185196000      0.724996000      2.752925000
H        1.367921000      5.036776000     -1.228124000
H        1.119130000      6.539608000     -0.266308000
H        2.436985000      5.414140000      0.149602000
H       -2.041563000      0.928571000      4.109440000
H       -2.601528000      2.358584000      3.195817000
C       -2.995569000      4.818059000     -2.156247000
C       -2.310171000      3.528221000     -2.605083000
C       -0.810757000      3.444248000     -2.361197000
C       -2.904135000      5.151377000     -0.663892000
C       -1.512733000      5.586120000     -0.194078000
C       -0.670859000      4.491796000      0.401589000
H       -2.595883000      5.663706000     -2.735826000
H       -2.770023000      2.672039000     -2.104438000
H       -0.308313000      4.355111000     -2.720291000
H       -3.239171000      4.303300000     -0.056188000
H       -1.594685000      6.316672000      0.623557000
H       -4.057418000      4.746637000     -2.425129000
H       -2.486158000      3.392704000     -3.681237000
H       -0.392601000      2.604249000     -2.933254000
H       -3.601156000      5.971266000     -0.457335000
H       -0.969892000      6.086568000     -1.001753000
O       -0.477884000      3.243253000     -1.002901000
O       -1.195745000      3.654056000      1.227697000
Zr      -0.520232000      1.744901000      0.534773000
120
4box  E = -3208.5671914
Fe      -0.230284000     -3.081601000     -0.804440000
S       -1.253617000     -0.952977000      1.904035000
S        1.345094000     -0.142662000     -1.974046000
O        2.868561000      4.607381000      1.864393000
O       -1.166164000      2.220633000      1.679801000
O       -1.641852000      0.552087000     -0.566848000
O        1.470837000      0.335081000      0.894851000
C        3.664280000      5.785671000      1.680901000
C       -2.799920000      0.102816000     -0.081141000
C       -4.042653000      0.391351000     -0.700309000
C       -5.190865000     -0.191286000     -0.150741000
H       -6.136624000      0.016896000     -0.631557000
C       -5.205595000     -1.007947000      0.987296000
C       -3.980928000     -1.232420000      1.616012000
H       -3.920165000     -1.819991000      2.527950000
C       -2.809014000     -0.700974000      1.083694000
C       -4.138641000      1.364536000     -1.886419000
C       -5.577969000      1.509580000     -2.403693000
H       -5.589765000      2.213037000     -3.243410000
H       -6.254728000      1.906837000     -1.638782000
H       -5.983474000      0.557945000     -2.767343000
C       -3.664442000      2.756867000     -1.425904000
H       -2.627805000      2.734556000     -1.084209000
H       -4.291364000      3.128649000     -0.607852000
H       -3.731695000      3.471028000     -2.255975000
C       -3.271205000      0.891564000     -3.066982000
H       -3.391688000      1.571976000     -3.918661000
H       -3.572474000     -0.110134000     -3.397996000
H       -2.213916000      0.876025000     -2.796765000
C       -6.484362000     -1.628410000      1.558980000
C       -7.724978000     -1.278959000      0.726545000
H       -7.910527000     -0.198833000      0.704161000
H       -8.608634000     -1.753180000      1.167062000
H       -7.639370000     -1.637759000     -0.306028000
C       -6.703537000     -1.113983000      2.994644000
H       -5.871498000     -1.378791000      3.656364000
H       -7.615913000     -1.548331000      3.420066000
H       -6.807128000     -0.023194000      3.005644000
C       -6.334270000     -3.162152000      1.580098000
H       -5.492559000     -3.480871000      2.205718000
H       -6.173503000     -3.552020000      0.567700000
H       -7.239581000     -3.630227000      1.984122000
C       -0.756001000     -2.485720000      1.244085000
C       -1.579686000     -3.531380000      0.711827000
H       -2.655318000     -3.477243000      0.605864000
C       -0.739685000     -4.645352000      0.407658000
H       -1.070173000     -5.596963000      0.010239000
C        0.609702000     -4.257244000      0.661730000
H        1.494513000     -4.855829000      0.485312000
C        0.600496000     -2.916834000      1.142900000
H        1.469529000     -2.318207000      1.373640000
C        0.505709000     -1.678932000     -2.194754000
C       -0.906656000     -1.804109000     -2.362014000
H       -1.616960000     -1.011444000     -2.184414000
C       -1.196739000     -3.151645000     -2.694526000
H       -2.187098000     -3.568523000     -2.827703000
C        0.026458000     -3.876849000     -2.728351000
H        0.131141000     -4.940104000     -2.905360000
C        1.082583000     -2.979205000     -2.397761000
H        2.133164000     -3.220892000     -2.309527000
C        2.562233000     -0.281147000      0.460324000
C        2.688211000     -0.612016000     -0.906891000
C        3.802479000     -1.280988000     -1.422254000
H        3.854670000     -1.453839000     -2.492200000
C        4.815872000     -1.703690000     -0.570428000
C        4.677292000     -1.379789000      0.791190000
H        5.472857000     -1.690862000      1.457556000
C        3.610333000     -0.671332000      1.343513000
C        3.588128000     -0.290151000      2.832339000
C        3.604504000      1.245401000      2.952264000
H        3.641268000      1.537869000      4.008714000
H        2.715708000      1.693197000      2.507692000
H        4.489693000      1.661663000      2.456279000
C        2.330560000     -0.843706000      3.529345000
H        2.318724000     -1.940914000      3.507647000
H        1.417503000     -0.464120000      3.066481000
H        2.325287000     -0.538455000      4.582233000
C        4.810271000     -0.837001000      3.585216000
H        5.751430000     -0.431613000      3.195657000
H        4.861973000     -1.932246000      3.553674000
H        4.742415000     -0.543967000      4.638405000
C        6.047791000     -2.475352000     -1.051115000
C        6.014540000     -2.731368000     -2.563338000
H        6.907580000     -3.289425000     -2.864278000
H        6.003587000     -1.796656000     -3.136089000
H        5.142231000     -3.328726000     -2.857727000
C        7.319442000     -1.668399000     -0.725710000
H        7.428119000     -1.493693000      0.350017000
H        7.299446000     -0.692895000     -1.224447000
H        8.211069000     -2.208472000     -1.065380000
C        6.104507000     -3.837085000     -0.332171000
H        6.981745000     -4.406619000     -0.660860000
H        5.210214000     -4.432533000     -0.553589000
H        6.171925000     -3.723682000      0.755109000
C       -2.360492000      2.854329000      2.048089000
H       -3.223342000      2.260923000      1.718158000
H        4.511481000      5.583561000      1.018567000
H        3.064855000      6.614580000      1.293940000
H        4.032406000      6.036544000      2.675411000
H       -2.398832000      2.959883000      3.138771000
H       -2.428906000      3.851982000      1.593775000
C        0.379926000      5.810974000     -2.044544000
C       -0.646932000      4.778484000     -2.523836000
C       -0.192502000      3.322877000     -2.556368000
C        0.852403000      5.624133000     -0.593443000
C        2.109962000      4.729879000     -0.485500000
C        2.161828000      4.091255000      0.872051000
H        1.248004000      5.817001000     -2.719377000
H       -1.541979000      4.836167000     -1.890646000
H        0.738553000      3.226315000     -3.137503000
H        0.041978000      5.176469000     -0.007425000
H        3.010314000      5.304072000     -0.718488000
H       -0.078907000      6.802704000     -2.138848000
H       -0.964338000      5.047760000     -3.540551000
H       -0.956090000      2.718260000     -3.063791000
H        1.072465000      6.597333000     -0.138198000
H        2.032233000      3.907594000     -1.197347000
O        0.016744000      2.807164000     -1.270160000
O        1.504555000      3.086505000      1.137971000
Zr      -0.040151000      1.578392000      0.237773000
138
5box   E = -3593.5914673
Fe      -3.214653000      1.055411000     -1.270306000
S       -1.695366000      1.382201000      1.886113000
S       -1.139157000     -1.612568000     -2.424649000
O        3.569960000     -4.254424000      0.911480000
O        1.559402000     -0.326875000      2.441838000
O        0.723521000      1.550108000      0.189333000
O       -0.249764000     -1.548612000      0.438814000
C        3.566572000     -5.679976000      0.762298000
C        0.185774000      2.743190000      0.411448000
C        0.694007000      3.925910000     -0.194859000
C        0.042031000      5.133127000      0.080731000
H        0.426001000      6.027539000     -0.389392000
C       -1.054778000      5.269423000      0.939752000
C       -1.527398000      4.102830000      1.536805000
H       -2.362157000      4.132497000      2.232348000
C       -0.955367000      2.866870000      1.241195000
C        1.956610000      3.909167000     -1.071770000
C        2.246543000      5.280848000     -1.702135000
H        3.146423000      5.206095000     -2.322759000
H        2.437539000      6.055390000     -0.950779000
H        1.428434000      5.618235000     -2.350041000
C        3.153489000      3.540318000     -0.176763000
H        3.004139000      2.570245000      0.296871000
H        3.294448000      4.293877000      0.607247000
H        4.072395000      3.496356000     -0.776427000
C        1.839156000      2.896401000     -2.226771000
H        2.727641000      2.964248000     -2.866944000
H        0.966780000      3.120187000     -2.853308000
H        1.764998000      1.868124000     -1.871131000
C       -1.730484000      6.611599000      1.236797000
C       -1.083295000      7.772744000      0.470706000
H       -0.030116000      7.903665000      0.744590000
H       -1.602788000      8.707062000      0.709897000
H       -1.143469000      7.631083000     -0.615014000
C       -1.631739000      6.910187000      2.744816000
H       -2.120342000      6.136636000      3.347358000
H       -2.114292000      7.866959000      2.977608000
H       -0.584446000      6.968928000      3.061148000
C       -3.214063000      6.532198000      0.826235000
H       -3.751468000      5.759152000      1.388091000
H       -3.310447000      6.308575000     -0.243644000
H       -3.719176000      7.486036000      1.018980000
C       -3.125859000      1.281460000      0.889967000
C       -3.842576000      2.330826000      0.222652000
H       -3.575060000      3.378487000      0.237571000
C       -4.949164000      1.747708000     -0.465856000
H       -5.680331000      2.287273000     -1.054889000
C       -4.884930000      0.333641000     -0.279047000
H       -5.547972000     -0.406534000     -0.707039000
C       -3.762249000      0.050894000      0.544984000
H       -3.423793000     -0.931997000      0.840293000
C       -1.886894000     -0.016550000     -2.591343000
C       -1.277851000      1.205558000     -2.203753000
H       -0.355045000      1.279448000     -1.645414000
C       -2.141386000      2.272939000     -2.566957000
H       -1.963594000      3.320484000     -2.357647000
C       -3.291569000      1.712290000     -3.210629000
H       -4.137459000      2.264732000     -3.600467000
C       -3.142950000      0.292706000     -3.208048000
H       -3.840783000     -0.433639000     -3.603215000
C       -1.358420000     -2.248032000      0.264885000
C       -1.976897000     -2.298852000     -1.010789000
C       -3.221343000     -2.903804000     -1.213918000
H       -3.631698000     -2.892909000     -2.217630000
C       -3.905027000     -3.498276000     -0.161877000
C       -3.239066000     -3.532473000      1.074062000
H       -3.736660000     -4.043605000      1.888508000
C       -1.991566000     -2.961552000      1.332546000
C       -1.361399000     -3.104493000      2.728896000
C        0.053697000     -3.697394000      2.607206000
H        0.470871000     -3.878959000      3.604724000
H        0.719110000     -3.008135000      2.093116000
H        0.031030000     -4.653911000      2.068924000
C       -1.281710000     -1.736297000      3.425078000
H       -2.274853000     -1.274639000      3.488441000
H       -0.603386000     -1.060986000      2.905012000
H       -0.906373000     -1.859657000      4.448640000
C       -2.174450000     -4.044319000      3.634546000
H       -2.279969000     -5.048081000      3.205281000
H       -3.173777000     -3.650882000      3.854711000
H       -1.655338000     -4.149334000      4.593299000
C       -5.290630000     -4.131749000     -0.305941000
C       -5.876265000     -3.918376000     -1.707775000
H       -6.878459000     -4.356851000     -1.763008000
H       -5.266715000     -4.395982000     -2.483458000
H       -5.968771000     -2.851851000     -1.951218000
C       -5.189620000     -5.646911000     -0.045423000
H       -4.814807000     -5.859929000      0.961597000
H       -4.511065000     -6.120231000     -0.763936000
H       -6.174574000     -6.119228000     -0.141410000
C       -6.252425000     -3.500198000      0.718792000
H       -7.252579000     -3.939281000      0.625170000
H       -6.341310000     -2.418424000      0.561462000
H       -5.917871000     -3.658709000      1.749288000
C        2.459656000     -0.560824000      3.477271000
H        1.915319000     -0.728383000      4.416642000
H        2.679325000     -6.110339000      1.236849000
H        3.618929000     -5.983936000     -0.285762000
H        4.458217000     -6.023371000      1.286849000
H        3.072243000     -1.450359000      3.266802000
H        3.130861000      0.299997000      3.617492000
C        2.513323000     -2.964099000     -2.872004000
C        3.630307000     -2.025166000     -2.381608000
C        3.143455000     -0.582318000     -2.259385000
C        2.344288000     -4.256085000     -2.069691000
C        1.699425000     -4.060302000     -0.674894000
C        2.621529000     -3.494516000      0.367893000
H        1.561706000     -2.422134000     -2.845510000
H        4.004423000     -2.329522000     -1.398524000
H        2.837469000     -0.208697000     -3.250075000
H        3.310487000     -4.770144000     -1.983302000
H        1.310083000     -5.018474000     -0.313193000
H        2.689155000     -3.234086000     -3.920194000
H        4.492294000     -2.061012000     -3.061746000
H        3.971697000      0.064569000     -1.921870000
H        1.684022000     -4.935218000     -2.621672000
H        0.854611000     -3.373995000     -0.752363000
O        2.064637000     -0.482161000     -1.389031000
O        2.579799000     -2.335020000      0.764045000
Zr       1.398552000     -0.356445000      0.480855000
C        7.623194000      0.595398000     -0.771773000
C        7.152417000     -0.848867000     -0.950439000
C        6.507607000     -1.459172000      0.284803000
C        6.516982000      1.586444000     -0.410872000
C        5.779709000      1.251323000      0.900870000
C        4.757218000      0.164660000      0.713132000
H        8.393201000      0.622315000      0.012812000
H        6.438899000     -0.928660000     -1.781044000
H        7.061709000     -1.221328000      1.201169000
H        5.784634000      1.658764000     -1.225678000
H        5.233922000      2.121893000      1.267872000
H        8.113532000      0.928156000     -1.694215000
H        8.012570000     -1.476230000     -1.215760000
H        6.442096000     -2.545146000      0.201107000
H        6.953023000      2.585319000     -0.299733000
H        6.502285000      0.956742000      1.673271000
O        5.124509000     -1.074756000      0.444748000
O        3.556937000      0.415285000      0.773076000
138
TS3box  E = -3593.5664971 Imaginary frequency =233.06i
Fe      -2.183577000      2.555729000     -1.606154000
S       -0.712338000      1.959555000      1.510607000
S       -1.434095000     -0.859575000     -2.055000000
O       -0.560025000     -5.091848000      1.621515000
O        1.341378000     -0.259003000      2.500199000
O        1.441416000      0.759298000     -0.161721000
O       -0.953354000     -1.177835000      0.835775000
C       -1.596626000     -5.975635000      1.175836000
C        1.686340000      2.039577000      0.157803000
C        2.824175000      2.742507000     -0.323811000
C        3.009704000      4.063104000      0.102463000
H        3.886268000      4.582115000     -0.258458000
C        2.167467000      4.745431000      0.985631000
C        1.039994000      4.054433000      1.421993000
H        0.335730000      4.514470000      2.110168000
C        0.785263000      2.754917000      0.984942000
C        3.904231000      2.069024000     -1.181653000
C        4.887896000      3.081934000     -1.792284000
H        5.590309000      2.548294000     -2.442066000
H        5.488328000      3.597125000     -1.034580000
H        4.376905000      3.836159000     -2.403458000
C        4.696772000      1.136265000     -0.249385000
H        4.054846000      0.390549000      0.219522000
H        5.185474000      1.720671000      0.539170000
H        5.471078000      0.599485000     -0.809560000
C        3.296097000      1.280131000     -2.354403000
H        4.095299000      0.813423000     -2.942554000
H        2.740569000      1.949417000     -3.024845000
H        2.627538000      0.495348000     -2.006326000
C        2.447642000      6.163462000      1.491411000
C        3.731545000      6.752851000      0.892604000
H        4.613784000      6.158557000      1.157278000
H        3.889157000      7.764071000      1.283213000
H        3.678381000      6.826336000     -0.200095000
C        2.602580000      6.125832000      3.024390000
H        1.695468000      5.760288000      3.518143000
H        2.810654000      7.130122000      3.412197000
H        3.430162000      5.468992000      3.314959000
C        1.271051000      7.084412000      1.116339000
H        0.328379000      6.743494000      1.559876000
H        1.141501000      7.127674000      0.027998000
H        1.452775000      8.103957000      1.476253000
C       -1.896933000      2.768572000      0.535329000
C       -1.804447000      4.006960000     -0.183991000
H       -0.933821000      4.648879000     -0.204778000
C       -3.052366000      4.235275000     -0.838372000
H       -3.296181000      5.094709000     -1.450434000
C       -3.892069000      3.108673000     -0.587479000
H       -4.888528000      2.949203000     -0.979042000
C       -3.175049000      2.198298000      0.236700000
H       -3.522533000      1.229349000      0.569861000
C       -1.573310000      0.812307000     -2.606616000
C       -0.483465000      1.732449000     -2.593805000
H        0.453580000      1.556538000     -2.081718000
C       -0.895928000      2.918573000     -3.253762000
H       -0.310569000      3.824379000     -3.349372000
C       -2.240008000      2.743205000     -3.692568000
H       -2.846124000      3.486176000     -4.196008000
C       -2.672681000      1.449694000     -3.281771000
H       -3.647407000      1.014562000     -3.454290000
C       -2.242936000     -1.136753000      0.560484000
C       -2.670234000     -0.989850000     -0.783182000
C       -4.020172000     -0.946227000     -1.143186000
H       -4.269805000     -0.885882000     -2.196204000
C       -5.011943000     -0.984976000     -0.172922000
C       -4.582872000     -1.133441000      1.156926000
H       -5.350674000     -1.190412000      1.917885000
C       -3.252889000     -1.231866000      1.570365000
C       -2.926058000     -1.456254000      3.058147000
C       -2.178005000     -2.789021000      3.223485000
H       -2.033587000     -3.010480000      4.287411000
H       -1.193469000     -2.746386000      2.762170000
H       -2.747704000     -3.616707000      2.784141000
C       -2.050286000     -0.322428000      3.615837000
H       -2.540513000      0.650239000      3.489129000
H       -1.071411000     -0.290981000      3.136650000
H       -1.890199000     -0.475865000      4.689930000
C       -4.196379000     -1.525693000      3.921687000
H       -4.853069000     -2.355348000      3.633459000
H       -4.773592000     -0.593775000      3.889058000
H       -3.906892000     -1.689694000      4.964979000
C       -6.506198000     -0.904328000     -0.493003000
C       -6.762514000     -0.679528000     -1.988825000
H       -7.839395000     -0.606482000     -2.174703000
H       -6.381188000     -1.506529000     -2.599096000
H       -6.303442000      0.253061000     -2.342318000
C       -7.189203000     -2.220655000     -0.074432000
H       -7.072879000     -2.414444000      0.997368000
H       -6.760955000     -3.070289000     -0.618294000
H       -8.263262000     -2.181964000     -0.291456000
C       -7.133613000      0.269065000      0.283348000
H       -8.204471000      0.345547000      0.061611000
H       -6.660449000      1.218947000      0.005102000
H       -7.028850000      0.149339000      1.366651000
C        2.392742000      0.267160000      3.271848000
H        2.744035000      1.208545000      2.828242000
H       -2.515102000     -5.416950000      0.970072000
H       -1.287946000     -6.543264000      0.294058000
H       -1.767548000     -6.656844000      2.009341000
H        2.035456000      0.463788000      4.289160000
H        3.229069000     -0.440694000      3.305798000
C        0.668712000     -4.419167000     -2.847476000
C        1.930789000     -3.560314000     -2.997762000
C        1.956226000     -2.196936000     -2.309723000
C        0.401471000     -4.957819000     -1.430795000
C       -0.509755000     -4.028827000     -0.593705000
C       -0.134308000     -4.096300000      0.859326000
H       -0.208754000     -3.863363000     -3.208119000
H        2.794765000     -4.148220000     -2.660385000
H        1.118699000     -1.585146000     -2.670753000
H        1.357056000     -5.096283000     -0.915943000
H       -1.565091000     -4.266148000     -0.755384000
H        0.780248000     -5.277307000     -3.522731000
H        2.096709000     -3.376687000     -4.068342000
H        2.877209000     -1.669855000     -2.597735000
H       -0.058918000     -5.950218000     -1.493698000
H       -0.354299000     -3.001111000     -0.909167000
O        1.891569000     -2.271544000     -0.904389000
O        0.636112000     -3.294712000      1.389814000
Zr       1.087154000     -1.045176000      0.749928000
C        6.055421000     -4.493658000      0.069172000
C        6.437896000     -3.236404000     -0.713551000
C        5.308160000     -2.641310000     -1.542864000
C        4.876948000     -4.311211000      1.027096000
C        3.570255000     -3.923996000      0.313980000
C        3.498004000     -2.435370000      0.063671000
H        5.806892000     -5.293800000     -0.644616000
H        6.802770000     -2.454569000     -0.034747000
H        4.767198000     -3.410177000     -2.107474000
H        5.109605000     -3.560351000      1.792804000
H        2.709309000     -4.157909000      0.938829000
H        6.929939000     -4.845259000      0.630202000
H        7.264475000     -3.473441000     -1.395865000
H        5.694576000     -1.911139000     -2.258089000
H        4.704863000     -5.253302000      1.560402000
H        3.473227000     -4.482775000     -0.620674000
O        4.398331000     -1.866253000     -0.743632000
O        3.116246000     -1.685002000      1.041596000
138
6box  E = -3593.5736266
Fe      -2.018196000      2.454870000     -1.630586000
S       -0.745212000      2.040074000      1.613559000
S       -1.541347000     -1.021306000     -2.132911000
O       -0.249322000     -5.260244000      1.728549000
O        1.283827000     -0.595116000      2.746730000
O        1.455014000      0.751343000      0.096450000
O       -0.971136000     -1.222184000      0.788102000
C       -1.178253000     -6.280379000      1.341228000
C        1.695224000      2.048385000      0.335562000
C        2.844948000      2.718677000     -0.162226000
C        2.983725000      4.081071000      0.129766000
H        3.857927000      4.585213000     -0.256831000
C        2.092345000      4.829268000      0.905550000
C        0.980314000      4.151824000      1.398512000
H        0.249616000      4.659063000      2.023017000
C        0.765418000      2.811222000      1.082168000
C        3.962827000      1.982809000     -0.914842000
C        4.997334000      2.949074000     -1.516342000
H        5.741461000      2.369423000     -2.073467000
H        5.542265000      3.511470000     -0.750124000
H        4.542165000      3.662018000     -2.215098000
C        4.692857000      1.085766000      0.102467000
H        4.031320000      0.336490000      0.537546000
H        5.115518000      1.700491000      0.906186000
H        5.511810000      0.546829000     -0.387089000
C        3.403145000      1.149880000     -2.081200000
H        4.224845000      0.661556000     -2.616929000
H        2.871140000      1.792489000     -2.795132000
H        2.731882000      0.369880000     -1.729313000
C        2.289163000      6.314992000      1.220355000
C        3.563537000      6.882411000      0.581691000
H        4.463306000      6.377836000      0.951951000
H        3.657951000      7.945107000      0.830027000
H        3.545489000      6.800206000     -0.511577000
C        2.384633000      6.504663000      2.746144000
H        1.478634000      6.162958000      3.258633000
H        2.524463000      7.564282000      2.990743000
H        3.232638000      5.944328000      3.155067000
C        1.083455000      7.108086000      0.678921000
H        0.143056000      6.786945000      1.142161000
H        0.991149000      6.982953000     -0.407197000
H        1.201973000      8.178003000      0.886678000
C       -1.883426000      2.765019000      0.516563000
C       -1.765905000      3.970731000     -0.253755000
H       -0.907115000      4.628401000     -0.254655000
C       -2.970283000      4.139781000     -1.001056000
H       -3.187575000      4.963878000     -1.669147000
C       -3.804182000      3.007992000     -0.750450000
H       -4.768420000      2.806302000     -1.198657000
C       -3.129637000      2.159403000      0.168983000
H       -3.484518000      1.205725000      0.533396000
C       -1.432716000      0.674356000     -2.625075000
C       -0.278151000      1.484778000     -2.440168000
H        0.567104000      1.207769000     -1.822672000
C       -0.505802000      2.733434000     -3.072443000
H        0.168510000      3.580295000     -3.053132000
C       -1.799944000      2.700016000     -3.676403000
H       -2.269020000      3.510881000     -4.219625000
C       -2.385267000      1.431407000     -3.389120000
H       -3.362046000      1.084137000     -3.698172000
C       -2.264912000     -1.161817000      0.530589000
C       -2.721484000     -1.011453000     -0.804300000
C       -4.074162000     -0.869048000     -1.131491000
H       -4.338846000     -0.776217000     -2.178873000
C       -5.043366000     -0.838381000     -0.139619000
C       -4.593902000     -1.046201000      1.175473000
H       -5.346281000     -1.071138000      1.953312000
C       -3.264149000     -1.233998000      1.556321000
C       -2.930504000     -1.530561000      3.029664000
C       -2.174957000     -2.867042000      3.123304000
H       -2.041573000     -3.154233000      4.172670000
H       -1.186163000     -2.786794000      2.678754000
H       -2.732801000     -3.669436000      2.623914000
C       -2.064271000     -0.416879000      3.639475000
H       -2.568409000      0.554000000      3.566360000
H       -1.091262000     -0.346970000      3.154275000
H       -1.890605000     -0.623213000      4.702704000
C       -4.196282000     -1.656226000      3.894007000
H       -4.860152000     -2.457351000      3.547433000
H       -4.767343000     -0.721193000      3.937207000
H       -3.900931000     -1.898422000      4.920365000
C       -6.531976000     -0.621848000     -0.419309000
C       -6.800910000     -0.339642000     -1.903077000
H       -7.870075000     -0.161805000     -2.060437000
H       -6.512642000     -1.184202000     -2.539620000
H       -6.263344000      0.552902000     -2.249513000
C       -7.319035000     -1.881799000     -0.011299000
H       -7.196234000     -2.108401000      1.053319000
H       -6.980196000     -2.753616000     -0.582152000
H       -8.390039000     -1.743284000     -0.200905000
C       -7.035537000      0.583085000      0.398346000
H       -8.100365000      0.758063000      0.205411000
H       -6.488328000      1.495535000      0.131606000
H       -6.916786000      0.428267000      1.475758000
C        2.191866000     -0.593772000      3.819093000
H        2.399757000      0.439686000      4.120524000
H       -2.185083000     -5.864176000      1.241290000
H       -0.872289000     -6.771014000      0.414394000
H       -1.163379000     -7.002020000      2.157416000
H        1.754425000     -1.132120000      4.667919000
H        3.128615000     -1.080491000      3.521444000
C        0.463429000     -4.434720000     -2.817760000
C        1.729596000     -3.602637000     -3.056162000
C        1.835354000     -2.257804000     -2.350722000
C        0.320805000     -5.034678000     -1.407325000
C       -0.520612000     -4.151207000     -0.453873000
C       -0.007894000     -4.213510000      0.956742000
H       -0.425701000     -3.837238000     -3.062319000
H        2.612320000     -4.212114000     -2.823720000
H        0.952677000     -1.650675000     -2.562025000
H        1.317770000     -5.196147000     -0.985281000
H       -1.578998000     -4.427498000     -0.500069000
H        0.478200000     -5.258892000     -3.541138000
H        1.795557000     -3.382511000     -4.130976000
H        2.709523000     -1.707992000     -2.711008000
H       -0.142864000     -6.023934000     -1.480700000
H       -0.450397000     -3.108553000     -0.755983000
O        1.911548000     -2.335713000     -0.923951000
O        0.706683000     -3.337678000      1.443952000
Zr       1.084293000     -1.086321000      0.903832000
C        6.149617000     -4.121906000     -0.158623000
C        6.380223000     -2.831800000     -0.944684000
C        5.188830000     -2.391177000     -1.784650000
C        4.930390000     -4.091999000      0.764558000
C        3.600483000     -3.900735000      0.025234000
C        3.284818000     -2.431897000     -0.233389000
H        6.035128000     -4.954945000     -0.868829000
H        6.626476000     -2.005759000     -0.265155000
H        4.768956000     -3.230395000     -2.357463000
H        5.030592000     -3.296908000      1.513465000
H        2.776531000     -4.261272000      0.642953000
H        7.046328000     -4.345752000      0.432324000
H        7.241264000     -2.963065000     -1.613444000
H        5.493428000     -1.625952000     -2.505198000
H        4.885947000     -5.037664000      1.317766000
H        3.592403000     -4.475290000     -0.907621000
O        4.183740000     -1.736895000     -1.009045000
O        3.037562000     -1.760241000      0.905164000
138
7box   E = -3593.5718238
Fe      -3.313999000      0.187657000     -1.857334000
S       -0.928855000     -2.407096000     -1.951543000
S       -1.937699000      0.874506000      1.345401000
O        2.230009000     -1.653254000     -1.116321000
O       -0.413385000     -2.282449000      0.912724000
O        0.487848000      0.631218000     -0.282389000
C       -1.564237000     -2.901029000      0.655510000
C       -2.366782000     -3.427188000      1.697763000
C       -3.585022000     -4.015842000      1.337386000
H       -4.206531000     -4.406209000      2.131209000
C       -4.036790000     -4.158648000      0.018526000
C       -3.199275000     -3.683571000     -0.991184000
H       -3.464494000     -3.820637000     -2.034508000
C       -2.002196000     -3.043499000     -0.680863000
C       -1.906941000     -3.372215000      3.162225000
C       -2.896840000     -4.072299000      4.104985000
H       -2.514594000     -4.018274000      5.129944000
H       -3.020425000     -5.133044000      3.857912000
H       -3.884012000     -3.594676000      4.101448000
C       -0.543550000     -4.079154000      3.303496000
H        0.235769000     -3.575597000      2.728920000
H       -0.609115000     -5.119445000      2.964753000
H       -0.234262000     -4.086438000      4.355255000
C       -1.781485000     -1.908096000      3.617728000
H       -1.454376000     -1.863548000      4.663300000
H       -2.743286000     -1.386750000      3.541055000
H       -1.052200000     -1.372295000      3.009967000
C       -5.371606000     -4.819675000     -0.341844000
C       -6.115440000     -5.345987000      0.892778000
H       -5.533912000     -6.109758000      1.421320000
H       -7.060154000     -5.806777000      0.584746000
H       -6.357667000     -4.543748000      1.599781000
C       -5.122574000     -6.003532000     -1.295603000
H       -4.656234000     -5.687454000     -2.235181000
H       -6.069930000     -6.494151000     -1.547520000
H       -4.466314000     -6.746307000     -0.829466000
C       -6.272106000     -3.780158000     -1.037139000
H       -5.795320000     -3.368408000     -1.935374000
H       -6.498612000     -2.951678000     -0.354559000
H       -7.222213000     -4.233347000     -1.343086000
C       -1.880136000     -1.113855000     -2.684415000
C       -3.134258000     -1.187067000     -3.384571000
H       -3.757168000     -2.064895000     -3.482978000
C       -3.399515000      0.099550000     -3.938302000
H       -4.281650000      0.379682000     -4.500484000
C       -2.332800000      0.968168000     -3.566301000
H       -2.273795000      2.028552000     -3.776742000
C       -1.399308000      0.223083000     -2.803421000
H       -0.515208000      0.594484000     -2.304835000
C       -3.279133000      0.763070000      0.244951000
C       -4.046311000     -0.425354000      0.048227000
H       -3.844276000     -1.387641000      0.501439000
C       -5.096057000     -0.130712000     -0.866942000
H       -5.836709000     -0.836542000     -1.218705000
C       -4.964791000      1.232161000     -1.270602000
H       -5.596927000      1.756273000     -1.976545000
C       -3.813833000      1.772364000     -0.621142000
H       -3.411155000      2.770460000     -0.731742000
C        0.158180000      1.906435000     -0.092398000
C       -0.993872000      2.220157000      0.662824000
C       -1.374680000      3.539651000      0.926146000
H       -2.246415000      3.709870000      1.549068000
C       -0.644294000      4.598001000      0.397908000
C        0.480054000      4.269699000     -0.378683000
H        1.051840000      5.091783000     -0.790904000
C        0.920607000      2.972506000     -0.645845000
C        2.197963000      2.725562000     -1.470244000
C        3.305722000      2.170034000     -0.554785000
H        4.225276000      2.017725000     -1.132733000
H        3.031808000      1.214132000     -0.107619000
H        3.530280000      2.872602000      0.256440000
C        1.945694000      1.733778000     -2.623211000
H        1.119199000      2.076597000     -3.258255000
H        1.731947000      0.726147000     -2.261994000
H        2.839112000      1.671401000     -3.255288000
C        2.726619000      4.025970000     -2.098675000
H        3.032535000      4.760332000     -1.344904000
H        1.987804000      4.492521000     -2.761186000
H        3.612446000      3.799197000     -2.701267000
C       -1.007493000      6.066669000      0.633365000
C       -2.262169000      6.217979000      1.503120000
H       -2.487038000      7.280273000      1.645330000
H       -2.126142000      5.776207000      2.497280000
H       -3.141509000      5.757764000      1.035815000
C        0.162820000      6.772457000      1.345372000
H        1.082087000      6.742122000      0.750556000
H        0.371565000      6.301934000      2.312899000
H       -0.080882000      7.826201000      1.523856000
C       -1.272859000      6.749150000     -0.722364000
H       -1.534221000      7.803148000     -0.572832000
H       -2.104231000      6.264219000     -1.247950000
H       -0.395727000      6.716012000     -1.377502000
C        3.453125000     -2.220377000     -1.527438000
H        3.331944000     -2.647352000     -2.529885000
H        4.224520000     -1.441696000     -1.562014000
H        3.762794000     -3.004322000     -0.829303000
Zr       1.163772000     -1.158587000      0.403636000
O        3.996474000     -4.609162000      0.905483000
C        2.731590000     -5.199000000      1.223066000
H        2.856471000     -6.021249000      1.933459000
H        2.069720000     -4.445640000      1.654574000
H        2.335117000     -5.570320000      0.276726000
C        7.294099000     -1.387888000      2.416410000
C        6.364984000     -0.259559000      2.891209000
C        5.213849000      0.122778000      1.970953000
C        6.771504000     -2.819918000      2.621036000
C        5.921564000     -3.388000000      1.477941000
C        4.654304000     -4.064117000      1.947477000
H        7.568096000     -1.225876000      1.363433000
H        5.980905000     -0.507291000      3.888706000
H        5.603965000      0.405333000      0.986410000
H        6.187724000     -2.862025000      3.547615000
H        6.481121000     -4.111731000      0.873369000
H        8.227693000     -1.285989000      2.983341000
H        6.960803000      0.656675000      3.012616000
H        4.683523000      0.998811000      2.361829000
H        7.627510000     -3.484692000      2.782881000
H        5.600766000     -2.603900000      0.786093000
O        4.291002000     -0.936051000      1.707316000
O        4.251290000     -4.126251000      3.088791000
C        1.209467000      0.254572000      4.896550000
C        0.821088000      1.077655000      3.669083000
C        1.950492000      1.340026000      2.689237000
C        1.817025000     -1.117538000      4.594161000
C        3.169479000     -1.075029000      3.880145000
C        3.076539000     -0.995990000      2.368483000
H        1.920363000      0.834909000      5.503088000
H        0.016817000      0.568881000      3.122650000
H        2.860185000      1.667206000      3.203869000
H        1.123787000     -1.723226000      3.999891000
H        3.719824000     -2.006096000      4.048278000
H        0.316082000      0.120299000      5.519131000
H        0.413734000      2.047157000      3.984370000
H        1.676400000      2.111880000      1.966450000
H        1.948739000     -1.651028000      5.542376000
H        3.786947000     -0.255402000      4.265813000
O        2.260171000      0.186688000      1.890649000
O        2.373769000     -2.007927000      1.810578000
138
TS4box  E = -3593.5434565  Imaginary frequency =219.76i
Fe      -2.095698000      2.894308000     -1.207779000
S       -0.384121000      2.149364000      1.789633000
S       -1.338045000     -0.417247000     -2.141150000
O        7.518371000     -2.167824000      4.449666000
O        1.288659000     -0.480475000      2.663167000
O        1.612850000      0.994517000     -0.081041000
O       -0.876974000     -1.036253000      0.696617000
C        8.470252000     -3.226296000      4.402870000
C        1.868409000      2.281772000      0.209157000
C        2.959143000      2.965589000     -0.381115000
C        3.126846000      4.316983000     -0.055586000
H        3.953034000      4.842878000     -0.513292000
C        2.318301000      5.024122000      0.841757000
C        1.273031000      4.318770000      1.435738000
H        0.630243000      4.793635000      2.172100000
C        1.024151000      2.990907000      1.094223000
C        3.969453000      2.240247000     -1.283747000
C        5.009691000      3.202645000     -1.878788000
H        5.691524000      2.638189000     -2.524163000
H        5.621497000      3.681662000     -1.106284000
H        4.546757000      3.984585000     -2.493047000
C        4.725970000      1.206591000     -0.426157000
H        4.058931000      0.467972000      0.020689000
H        5.266978000      1.705925000      0.385485000
H        5.459871000      0.671837000     -1.041967000
C        3.269650000      1.546791000     -2.469131000
H        4.013946000      1.044477000     -3.098365000
H        2.747666000      2.280305000     -3.096689000
H        2.550584000      0.796277000     -2.137130000
C        2.537767000      6.499578000      1.190151000
C        3.725378000      7.107052000      0.432179000
H        4.666456000      6.602565000      0.679397000
H        3.837011000      8.161220000      0.707811000
H        3.583589000      7.064279000     -0.654396000
C        2.805449000      6.634079000      2.701427000
H        1.966639000      6.264040000      3.301311000
H        2.963962000      7.685792000      2.967418000
H        3.698662000      6.069470000      2.990329000
C        1.270698000      7.296140000      0.820360000
H        0.393889000      6.950658000      1.381246000
H        1.051457000      7.205562000     -0.250930000
H        1.405027000      8.359775000      1.049160000
C       -1.699222000      2.906959000      0.920439000
C       -1.768619000      4.217829000      0.338438000
H       -0.964867000      4.941426000      0.328474000
C       -3.071878000      4.387671000     -0.219129000
H       -3.432654000      5.275403000     -0.723750000
C       -3.786581000      3.165050000     -0.039388000
H       -4.784855000      2.943973000     -0.394036000
C       -2.941428000      2.255897000      0.653160000
H       -3.180370000      1.229913000      0.900405000
C       -1.502269000      1.304075000     -2.479208000
C       -0.419505000      2.221775000     -2.362063000
H        0.536547000      1.983300000     -1.918117000
C       -0.860122000      3.494701000     -2.805736000
H       -0.277399000      4.406845000     -2.782846000
C       -2.221984000      3.376327000     -3.215645000
H       -2.847422000      4.178710000     -3.586871000
C       -2.630350000      2.026343000     -3.000452000
H       -3.608849000      1.612835000     -3.200803000
C       -2.165567000     -1.043184000      0.397200000
C       -2.588835000     -0.718545000     -0.911368000
C       -3.942517000     -0.633548000     -1.248972000
H       -4.204513000     -0.426641000     -2.279952000
C       -4.926383000     -0.822914000     -0.286080000
C       -4.492149000     -1.188983000      0.999830000
H       -5.252662000     -1.382072000      1.746610000
C       -3.157252000     -1.335739000      1.377274000
C       -2.775295000     -1.770371000      2.799992000
C       -1.880913000     -3.025386000      2.742118000
H       -1.613132000     -3.336218000      3.758952000
H       -0.956965000     -2.842954000      2.190373000
H       -2.410702000     -3.856049000      2.261443000
C       -2.037682000     -0.627269000      3.522305000
H       -2.649327000      0.284009000      3.530548000
H       -1.075874000     -0.402272000      3.062180000
H       -1.847320000     -0.907293000      4.565518000
C       -4.012052000     -2.128486000      3.639435000
H       -4.599382000     -2.936608000      3.187632000
H       -4.668833000     -1.265068000      3.799586000
H       -3.686720000     -2.472078000      4.627160000
C       -6.422540000     -0.685533000     -0.579202000
C       -6.687156000     -0.218578000     -2.016514000
H       -7.764522000     -0.106544000     -2.178282000
H       -6.319426000     -0.939016000     -2.756300000
H       -6.221557000      0.755370000     -2.218414000
C       -7.111744000     -2.048232000     -0.374297000
H       -6.994760000     -2.411003000      0.652509000
H       -6.689459000     -2.802779000     -1.047128000
H       -8.185936000     -1.968411000     -0.578904000
C       -7.038168000      0.349272000      0.382166000
H       -8.111102000      0.460858000      0.187334000
H       -6.567746000      1.332182000      0.254841000
H       -6.921586000      0.058365000      1.431227000
C        2.085128000     -0.777814000      3.789949000
H        2.289194000      0.148847000      4.337592000
H        8.472459000     -3.810113000      5.330786000
H        8.302221000     -3.891393000      3.547307000
H        9.441179000     -2.741265000      4.288422000
H        1.541867000     -1.467474000      4.447199000
H        3.035485000     -1.228525000      3.486635000
C        4.517960000     -5.497574000      2.866528000
C        3.969123000     -5.785299000      1.461016000
C        2.656172000     -5.076932000      1.146946000
C        5.248948000     -4.158056000      2.985570000
C        5.688993000     -3.848392000      4.425102000
C        6.191837000     -2.417131000      4.487770000
H        3.691835000     -5.527455000      3.591901000
H        4.727316000     -5.535897000      0.707470000
H        1.871540000     -5.420755000      1.827039000
H        4.601204000     -3.341273000      2.657755000
H        6.411116000     -4.589198000      4.783420000
H        5.203722000     -6.306568000      3.152219000
H        3.772180000     -6.860369000      1.351173000
H        2.315612000     -5.272865000      0.124321000
H        6.124850000     -4.159866000      2.319155000
H        4.814909000     -3.888759000      5.083722000
O        2.719610000     -3.662334000      1.387735000
O        5.427488000     -1.480398000      4.508997000
Zr       1.108327000     -0.758808000      0.769247000
C        3.020263000     -2.617838000     -3.037867000
C        1.532171000     -2.353621000     -2.807497000
C        0.920793000     -3.065356000     -1.608358000
C        3.963336000     -2.229461000     -1.892303000
C        3.953185000     -3.183186000     -0.693130000
C        3.045968000     -2.774869000      0.438509000
H        3.169673000     -3.680008000     -3.283181000
H        1.371192000     -1.275771000     -2.669905000
H        1.159944000     -4.139147000     -1.633694000
H        3.747429000     -1.214307000     -1.545069000
H        4.944818000     -3.207966000     -0.220283000
H        3.325188000     -2.059010000     -3.931949000
H        0.971761000     -2.640834000     -3.707506000
H       -0.174289000     -2.982819000     -1.622816000
H        4.984581000     -2.203440000     -2.289358000
H        3.738311000     -4.205163000     -1.018571000
O        1.383880000     -2.523741000     -0.389968000
O        3.111672000     -1.574858000      0.892054000
138
8box   E = -3593.5753586
Fe       3.111131000      2.006837000     -1.167085000
S       -0.262668000      1.793918000     -2.098971000
S        2.015709000      0.051904000      1.613596000
O       -9.022261000     -9.502115000     -2.449612000
O       -1.602089000     -1.553545000     -1.997780000
O       -1.066234000      0.918447000      0.552136000
O        1.004511000     -1.310481000     -0.773291000
C       -9.228142000    -10.453831000     -3.500949000
C       -0.846239000      2.221876000      0.527964000
C       -1.028238000      3.022255000      1.684383000
C       -0.697518000      4.378464000      1.589994000
H       -0.812109000      4.986565000      2.476916000
C       -0.256200000      5.004642000      0.415262000
C       -0.162781000      4.210946000     -0.728619000
H        0.103299000      4.654137000     -1.682759000
C       -0.421357000      2.844090000     -0.668275000
C       -1.619086000      2.420825000      2.967959000
C       -1.757906000      3.467240000      4.083324000
H       -2.200658000      2.995288000      4.967300000
H       -2.413738000      4.296366000      3.793521000
H       -0.787445000      3.879072000      4.385638000
C       -3.028007000      1.877264000      2.650260000
H       -2.992579000      1.114901000      1.868519000
H       -3.688203000      2.686381000      2.316931000
H       -3.465823000      1.432961000      3.553625000
C       -0.734566000      1.281075000      3.506207000
H       -1.157546000      0.892638000      4.440902000
H        0.278270000      1.641313000      3.722640000
H       -0.660421000      0.456975000      2.795857000
C        0.103772000      6.492681000      0.344371000
C       -0.144651000      7.218179000      1.673480000
H       -1.199551000      7.174882000      1.967315000
H        0.126203000      8.274801000      1.573016000
H        0.459171000      6.801340000      2.488142000
C       -0.738595000      7.182842000     -0.744967000
H       -0.556392000      6.760687000     -1.739340000
H       -0.497238000      8.251176000     -0.792770000
H       -1.807991000      7.082966000     -0.530041000
C        1.599864000      6.625365000     -0.001865000
H        1.839780000      6.129934000     -0.950826000
H        2.216773000      6.176374000      0.786405000
H        1.885573000      7.679811000     -0.094562000
C        1.467059000      1.862120000     -2.456763000
C        2.281041000      3.005163000     -2.774484000
H        1.969872000      4.039372000     -2.740368000
C        3.570966000      2.530982000     -3.147329000
H        4.422956000      3.147492000     -3.405661000
C        3.565931000      1.111214000     -3.043872000
H        4.418393000      0.460726000     -3.193404000
C        2.275166000      0.698664000     -2.629690000
H        1.952536000     -0.302509000     -2.378464000
C        3.008191000      1.287300000      0.906465000
C        2.627248000      2.660521000      0.801812000
H        1.670580000      3.072528000      1.096587000
C        3.716832000      3.383912000      0.238096000
H        3.725256000      4.447063000      0.036626000
C        4.760838000      2.456453000     -0.056465000
H        5.714980000      2.687306000     -0.513694000
C        4.301955000      1.153198000      0.302564000
H        4.833246000      0.218022000      0.184405000
C        2.046319000     -1.952155000     -0.246670000
C        2.696582000     -1.420514000      0.887186000
C        3.804328000     -2.039731000      1.474832000
H        4.237627000     -1.588853000      2.361244000
C        4.326155000     -3.204329000      0.923776000
C        3.669565000     -3.723038000     -0.205586000
H        4.063932000     -4.639106000     -0.627981000
C        2.545816000     -3.158427000     -0.809537000
C        1.841548000     -3.862875000     -1.982906000
C        0.507272000     -4.447754000     -1.478696000
H       -0.002589000     -4.977927000     -2.292433000
H       -0.166818000     -3.665392000     -1.122920000
H        0.679272000     -5.158152000     -0.662351000
C        1.562766000     -2.904245000     -3.157561000
H        2.481710000     -2.393238000     -3.471477000
H        0.802344000     -2.163670000     -2.904656000
H        1.195515000     -3.475962000     -4.017935000
C        2.681903000     -5.027125000     -2.533671000
H        2.832106000     -5.822032000     -1.794485000
H        3.663719000     -4.690621000     -2.887826000
H        2.159750000     -5.477779000     -3.384403000
C        5.546593000     -3.929808000      1.497122000
C        6.121628000     -3.210091000      2.723911000
H        6.993331000     -3.757324000      3.098462000
H        5.394042000     -3.152999000      3.542068000
H        6.452604000     -2.192654000      2.482163000
C        5.141063000     -5.355316000      1.919134000
H        4.767272000     -5.941673000      1.072803000
H        4.354904000     -5.326720000      2.682135000
H        6.003396000     -5.888670000      2.336226000
C        6.646609000     -4.005008000      0.420857000
H        7.528708000     -4.524530000      0.813269000
H        6.954987000     -3.000647000      0.106878000
H        6.312124000     -4.547602000     -0.469910000
C       -2.504923000     -2.060927000     -2.933226000
H       -2.577626000     -1.383948000     -3.794226000
H       -9.515242000     -9.947633000     -4.427245000
H       -8.316422000    -11.030683000     -3.681990000
H      -10.031434000    -11.104930000     -3.155058000
H       -2.164262000     -3.043037000     -3.287736000
H       -3.498397000     -2.171958000     -2.480921000
C       -6.710075000     -5.613411000     -0.586145000
C       -5.666658000     -4.531349000     -0.866894000
C       -5.487552000     -3.596085000      0.310709000
C       -6.877371000     -6.565714000     -1.769035000
C       -7.920932000     -7.645307000     -1.510800000
C       -8.059112000     -8.594064000     -2.681200000
H       -6.420090000     -6.184650000      0.308140000
H       -4.698050000     -4.991253000     -1.100690000
H       -5.141955000     -4.138179000      1.197678000
H       -5.918368000     -7.042732000     -2.005458000
H       -8.907767000     -7.210600000     -1.304915000
H       -7.676100000     -5.143233000     -0.350808000
H       -5.959164000     -3.942977000     -1.745461000
H       -6.418709000     -3.070470000      0.551232000
H       -7.158323000     -6.001611000     -2.667060000
H       -7.669290000     -8.240560000     -0.622601000
O       -4.485761000     -2.623588000     -0.076499000
O       -7.396147000     -8.554145000     -3.693761000
Zr      -0.942220000     -0.917517000     -0.292121000
C       -2.748735000     -3.283599000      3.004030000
C       -1.233466000     -3.395994000      3.232004000
C       -0.455782000     -3.303228000      1.920862000
C       -3.257514000     -1.833457000      3.068265000
C       -4.481765000     -1.571721000      2.172172000
C       -4.044184000     -1.681153000      0.734404000
H       -2.971382000     -3.717895000      2.017727000
H       -0.898465000     -2.607359000      3.918643000
H       -0.661474000     -4.196029000      1.311897000
H       -2.465178000     -1.147804000      2.758886000
H       -4.826066000     -0.541490000      2.313977000
H       -3.296722000     -3.894154000      3.731750000
H       -0.980020000     -4.354109000      3.703161000
H        0.626819000     -3.276165000      2.107111000
H       -3.519216000     -1.570587000      4.099515000
H       -5.307302000     -2.242972000      2.419433000
O       -0.826891000     -2.164368000      1.191096000
O       -3.207887000     -0.895449000      0.288542000
102
bred (bred_spin1)  E = -2823.7717558
Fe       0.017559000     -2.416003000      0.030986000
S        1.208232000      0.235379000     -1.857985000
S       -1.190929000      0.268510000      1.860400000
O       -0.417043000      3.361704000      1.452029000
O        0.397118000      3.330610000     -1.522164000
O        1.795093000      1.512004000      0.710480000
O       -1.790566000      1.473386000     -0.740220000
C       -0.260160000      3.651066000      2.810359000
C        2.839181000      0.822973000      0.260411000
C        4.042570000      0.742015000      1.000641000
C        5.079390000     -0.029828000      0.466120000
H        5.997012000     -0.100691000      1.034636000
C        5.009790000     -0.702816000     -0.760579000
C        3.821935000     -0.585531000     -1.483716000
H        3.714043000     -1.055886000     -2.457118000
C        2.748331000      0.133913000     -0.968626000
C        4.186670000      1.492493000      2.331989000
C        5.564415000      1.270315000      2.972755000
H        5.618943000      1.827543000      3.914897000
H        6.378861000      1.628944000      2.332074000
H        5.744559000      0.213681000      3.205303000
C        4.019781000      3.005827000      2.086214000
H        3.039555000      3.234006000      1.662023000
H        4.788356000      3.371427000      1.395114000
H        4.124333000      3.553669000      3.031457000
C        3.121672000      1.007755000      3.336311000
H        3.240121000      1.535422000      4.291107000
H        3.229873000     -0.066234000      3.530417000
H        2.110800000      1.194137000      2.967500000
C        6.164050000     -1.536812000     -1.326512000
C        7.372313000     -1.578781000     -0.381678000
H        7.787811000     -0.579311000     -0.208179000
H        8.165335000     -2.192907000     -0.823546000
H        7.114693000     -2.018700000      0.589031000
C        6.621751000     -0.934699000     -2.668523000
H        5.810755000     -0.919845000     -3.404866000
H        7.446105000     -1.521900000     -3.092301000
H        6.968363000      0.095983000     -2.532709000
C        5.681974000     -2.983231000     -1.551986000
H        4.855269000     -3.028923000     -2.269945000
H        5.336520000     -3.428264000     -0.611386000
H        6.495779000     -3.604243000     -1.946693000
C        0.511363000     -1.383268000     -1.646046000
C        1.189698000     -2.642314000     -1.621070000
H        2.260392000     -2.783498000     -1.575805000
C        0.195417000     -3.662913000     -1.574339000
H        0.387075000     -4.724899000     -1.487193000
C       -1.086543000     -3.038850000     -1.574943000
H       -2.041945000     -3.540416000     -1.491050000
C       -0.896160000     -1.629156000     -1.619564000
H       -1.666025000     -0.874407000     -1.595344000
C       -0.481930000     -1.349185000      1.685021000
C        0.927035000     -1.587398000      1.663333000
H        1.693419000     -0.829697000      1.623438000
C        1.125601000     -2.996653000      1.649678000
H        2.083835000     -3.494376000      1.575850000
C       -0.152616000     -3.628150000      1.663638000
H       -0.337908000     -4.692941000      1.600207000
C       -1.152601000     -2.612400000      1.688471000
H       -2.222779000     -2.759212000      1.649615000
C       -2.829491000      0.795644000     -0.263033000
C       -2.732945000      0.137799000      0.978747000
C       -3.805185000     -0.573160000      1.521756000
H       -3.684393000     -1.016198000      2.504260000
C       -4.993286000     -0.703437000      0.810183000
C       -5.068515000     -0.057253000     -0.435964000
H       -5.995583000     -0.145013000     -0.991056000
C       -4.040551000      0.698186000     -0.996776000
C       -4.192036000      1.416790000     -2.344297000
C       -4.023524000      2.935454000     -2.135338000
H       -4.134412000      3.460601000     -3.092630000
H       -3.040502000      3.173514000     -1.723295000
H       -4.787527000      3.317402000     -1.448030000
C       -3.133320000      0.907685000     -3.343132000
H       -3.241190000     -0.171118000     -3.508661000
H       -2.120308000      1.105057000     -2.986263000
H       -3.259473000      1.410458000     -4.310265000
C       -5.573925000      1.179312000     -2.970237000
H       -6.383885000      1.553495000     -2.332720000
H       -5.755141000      0.117262000     -3.175903000
H       -5.635091000      1.713554000     -3.925162000
C       -6.193274000     -1.501613000      1.328276000
C       -5.920540000     -2.130719000      2.700826000
H       -6.799858000     -2.695280000      3.031231000
H       -5.711081000     -1.370581000      3.462506000
H       -5.074844000     -2.828480000      2.667897000
C       -7.414227000     -0.571268000      1.459566000
H       -7.690347000     -0.124411000      0.498391000
H       -7.205958000      0.245121000      2.160341000
H       -8.283690000     -1.128905000      1.829553000
C       -6.515225000     -2.635536000      0.335993000
H       -7.372744000     -3.222454000      0.688125000
H       -5.658404000     -3.311123000      0.228127000
H       -6.762649000     -2.248439000     -0.658339000
C        0.240951000      3.588313000     -2.886731000
H        0.764453000      2.829684000     -3.485878000
H       -0.685705000      4.637670000      3.034602000
H       -0.771283000      2.898412000      3.427427000
H        0.804333000      3.656046000      3.082816000
H       -0.822589000      3.572870000     -3.162577000
H        0.653699000      4.575596000     -3.131108000
Zr      -0.001655000      2.162640000     -0.020459000
102
bred_spin3 E = -2823.7093762
Fe       0.012021000     -2.417394000      0.035460000
S        1.240238000      0.228342000     -1.883053000
S       -1.225065000      0.266806000      1.886959000
O       -0.426271000      3.345508000      1.442689000
O        0.413134000      3.311370000     -1.514803000
O        1.779280000      1.463024000      0.717409000
O       -1.773132000      1.427498000     -0.745275000
C       -0.291164000      3.650969000      2.799839000
C        2.836256000      0.791162000      0.268869000
C        4.037132000      0.727919000      1.014540000
C        5.086313000     -0.030548000      0.485004000
H        6.001385000     -0.091442000      1.058686000
C        5.033525000     -0.699077000     -0.744907000
C        3.852505000     -0.587087000     -1.479664000
H        3.761404000     -1.046761000     -2.459718000
C        2.765431000      0.115308000     -0.968921000
C        4.174337000      1.497837000      2.336179000
C        5.554311000      1.296233000      2.979238000
H        5.604777000      1.867609000      3.913081000
H        6.365621000      1.652059000      2.333125000
H        5.742880000      0.244537000      3.226958000
C        3.997217000      3.005765000      2.064069000
H        3.014085000      3.220349000      1.639131000
H        4.761194000      3.364104000      1.364187000
H        4.100629000      3.571065000      2.999101000
C        3.114541000      1.027236000      3.352031000
H        3.235499000      1.571677000      4.297045000
H        3.225914000     -0.042715000      3.565202000
H        2.101818000      1.205908000      2.984616000
C        6.201428000     -1.517804000     -1.305179000
C        7.399205000     -1.557759000     -0.346977000
H        7.805666000     -0.556677000     -0.161658000
H        8.201618000     -2.162951000     -0.784183000
H        7.133664000     -2.006453000      0.617557000
C        6.669018000     -0.899648000     -2.636458000
H        5.866442000     -0.885507000     -3.381988000
H        7.503355000     -1.475793000     -3.055841000
H        7.004899000      0.132808000     -2.487640000
C        5.734658000     -2.966238000     -1.548938000
H        4.917015000     -3.012801000     -2.277114000
H        5.381650000     -3.422456000     -0.616623000
H        6.558634000     -3.576501000     -1.939289000
C        0.555495000     -1.400381000     -1.744571000
C        1.237325000     -2.643691000     -1.757855000
H        2.305157000     -2.790591000     -1.695243000
C        0.231157000     -3.649480000     -1.655548000
H        0.420065000     -4.712768000     -1.569324000
C       -1.067468000     -3.035943000     -1.754351000
H       -2.020376000     -3.545116000     -1.708345000
C       -0.873607000     -1.646085000     -1.771570000
H       -1.634325000     -0.881328000     -1.760625000
C       -0.529778000     -1.360524000      1.788504000
C        0.899979000     -1.597296000      1.824552000
H        1.657698000     -0.830179000      1.793302000
C        1.099118000     -2.985940000      1.833831000
H        2.053970000     -3.492324000      1.796634000
C       -0.197905000     -3.609333000      1.757366000
H       -0.380640000     -4.675493000      1.697721000
C       -1.207010000     -2.607293000      1.837856000
H       -2.274692000     -2.758395000      1.784995000
C       -2.825926000      0.767560000     -0.271249000
C       -2.751544000      0.124385000      0.979845000
C       -3.838467000     -0.568514000      1.517250000
H       -3.736128000     -0.999781000      2.506912000
C       -5.018618000     -0.694279000      0.792123000
C       -5.074626000     -0.054443000     -0.458231000
H       -5.998317000     -0.132690000     -1.020236000
C       -4.033061000      0.686650000     -1.013108000
C       -4.174539000      1.421861000     -2.353429000
C       -3.995673000      2.936244000     -2.121471000
H       -4.103361000      3.476741000     -3.070545000
H       -3.010466000      3.161466000     -1.707043000
H       -4.756283000      3.313078000     -1.427673000
C       -3.118990000      0.923831000     -3.360557000
H       -3.229819000     -0.151925000     -3.542574000
H       -2.104870000      1.114468000     -3.003270000
H       -3.245536000      1.441016000     -4.320005000
C       -5.557344000      1.203666000     -2.984640000
H       -6.365454000      1.576882000     -2.344301000
H       -5.746830000      0.145690000     -3.203394000
H       -5.612231000      1.749949000     -3.933096000
C       -6.232134000     -1.476763000      1.302641000
C       -5.979635000     -2.100999000      2.681286000
H       -6.867433000     -2.656032000      3.005096000
H       -5.771813000     -1.338841000      3.441415000
H       -5.139807000     -2.806239000      2.660933000
C       -7.444672000     -0.533207000      1.416570000
H       -7.707013000     -0.089243000      0.450201000
H       -7.234935000      0.285109000      2.114678000
H       -8.323324000     -1.079814000      1.781257000
C       -6.555624000     -2.612795000      0.313301000
H       -7.422697000     -3.188837000      0.659968000
H       -5.704719000     -3.297545000      0.217702000
H       -6.789100000     -2.228546000     -0.685513000
C        0.284618000      3.586617000     -2.878776000
H        0.793439000      2.818069000     -3.477836000
H       -0.738713000      4.631046000      3.009129000
H       -0.794393000      2.894135000      3.418189000
H        0.769820000      3.679937000      3.083998000
H       -0.774914000      3.606222000     -3.169133000
H        0.730360000      4.563261000     -3.107209000
Zr      -0.000115000      2.140763000     -0.020674000
102
bred_spin5 E = -2823.7427657
Fe       0.962248000     -2.476816000     -0.688242000
S        1.378923000      0.595007000     -2.177551000
S       -0.681466000      0.169789000      1.563708000
O       -0.971563000      3.335165000      1.089477000
O       -0.319906000      3.471436000     -1.955911000
O        1.664838000      2.195749000      0.214389000
O       -1.931150000      1.199612000     -0.891570000
C       -1.122424000      3.699908000      2.427794000
C        2.652004000      1.310771000      0.133751000
C        3.653066000      1.215591000      1.129798000
C        4.647140000      0.243672000      0.961905000
H        5.410512000      0.165463000      1.724235000
C        4.712171000     -0.625093000     -0.132966000
C        3.718765000     -0.501238000     -1.107466000
H        3.746666000     -1.127035000     -1.990840000
C        2.694066000      0.427175000     -0.965824000
C        3.613534000      2.133318000      2.358803000
C        4.777740000      1.859023000      3.321677000
H        4.706817000      2.540933000      4.176646000
H        5.752295000      2.027286000      2.847841000
H        4.754243000      0.835702000      3.715781000
C        3.707357000      3.605181000      1.910219000
H        2.880351000      3.871105000      1.248523000
H        4.649075000      3.786799000      1.378833000
H        3.678561000      4.266190000      2.785777000
C        2.300824000      1.906316000      3.135205000
H        2.279070000      2.540853000      4.030190000
H        2.213730000      0.862473000      3.460458000
H        1.430012000      2.150092000      2.524871000
C        5.820765000     -1.666342000     -0.318720000
C        6.833760000     -1.652561000      0.833478000
H        7.344417000     -0.685863000      0.912922000
H        7.599309000     -2.417986000      0.662124000
H        6.357470000     -1.871153000      1.796513000
C        6.579097000     -1.376655000     -1.628596000
H        5.921971000     -1.437762000     -2.503059000
H        7.389551000     -2.102292000     -1.771071000
H        7.016244000     -0.372088000     -1.609503000
C        5.196405000     -3.072923000     -0.389813000
H        4.440098000     -3.146951000     -1.179950000
H        4.711160000     -3.324109000      0.559227000
H        5.966774000     -3.828420000     -0.588594000
C        0.755133000     -1.054996000     -2.366527000
C        1.454495000     -2.208091000     -2.861583000
H        2.472894000     -2.236857000     -3.222671000
C        0.528674000     -3.286902000     -2.895934000
H        0.760795000     -4.300499000     -3.198840000
C       -0.725133000     -2.812346000     -2.446158000
H       -1.620663000     -3.405023000     -2.310038000
C       -0.591741000     -1.443359000     -2.114269000
H       -1.349154000     -0.797838000     -1.699849000
C        0.072534000     -1.427153000      1.363513000
C        1.463786000     -1.664706000      1.469972000
H        2.233439000     -0.918939000      1.612872000
C        1.678063000     -3.064770000      1.299095000
H        2.631380000     -3.569630000      1.383636000
C        0.406806000     -3.686947000      1.097998000
H        0.223564000     -4.745762000      0.964536000
C       -0.582067000     -2.668651000      1.121839000
H       -1.640665000     -2.796830000      0.945013000
C       -2.782316000      0.475172000     -0.166438000
C       -2.360793000     -0.111585000      1.042728000
C       -3.225852000     -0.871399000      1.835282000
H       -2.845894000     -1.275422000      2.767242000
C       -4.530094000     -1.110938000      1.418505000
C       -4.932695000     -0.529030000      0.203028000
H       -5.952095000     -0.703010000     -0.122029000
C       -4.116388000      0.261710000     -0.602157000
C       -4.620661000      0.898143000     -1.904119000
C       -4.526480000      2.433816000     -1.796382000
H       -4.893530000      2.897391000     -2.720913000
H       -3.497471000      2.760999000     -1.633457000
H       -5.140480000      2.800834000     -0.965525000
C       -3.777205000      0.405835000     -3.097285000
H       -3.821079000     -0.686711000     -3.180950000
H       -2.731406000      0.701338000     -2.995649000
H       -4.165542000      0.832367000     -4.030773000
C       -6.085862000      0.537389000     -2.189551000
H       -6.758239000      0.889994000     -1.398273000
H       -6.227251000     -0.543559000     -2.310597000
H       -6.400277000      1.016019000     -3.123899000
C       -5.519024000     -1.962432000      2.220042000
C       -4.898262000     -2.503996000      3.514428000
H       -5.635533000     -3.109644000      4.053674000
H       -4.583083000     -1.694598000      4.183355000
H       -4.029989000     -3.142819000      3.313052000
C       -6.747288000     -1.111126000      2.594082000
H       -7.265874000     -0.732213000      1.706778000
H       -6.450820000     -0.248866000      3.202052000
H       -7.465819000     -1.707409000      3.170230000
C       -5.966944000     -3.162291000      1.363392000
H       -6.677883000     -3.786516000      1.918985000
H       -5.107418000     -3.784732000      1.087966000
H       -6.457748000     -2.841634000      0.438096000
C       -0.612548000      3.569360000     -3.319095000
H        0.145395000      3.039648000     -3.913977000
H       -2.056297000      4.261275000      2.560708000
H       -1.151771000      2.809111000      3.071008000
H       -0.282720000      4.331374000      2.747262000
H       -1.596404000      3.130178000     -3.537373000
H       -0.623724000      4.623533000     -3.624888000
Zr      -0.281423000      2.307622000     -0.399372000
102
bred_spin7 E = -2823.6255324
Fe       0.857980000     -2.494096000     -0.698207000
S        1.333454000      0.603707000     -2.135572000
S       -0.642826000      0.237832000      1.560335000
O       -0.869339000      3.483840000      1.117267000
O       -0.128680000      3.584830000     -1.897754000
O        1.713979000      2.186677000      0.257210000
O       -2.011882000      1.437622000     -0.799322000
C       -1.617850000      3.546308000      2.293932000
C        2.660395000      1.260316000      0.161346000
C        3.667308000      1.120279000      1.146340000
C        4.623149000      0.113665000      0.960668000
H        5.392279000      0.002624000      1.713056000
C        4.642070000     -0.751846000     -0.138836000
C        3.640128000     -0.588528000     -1.098639000
H        3.628111000     -1.216048000     -1.981510000
C        2.655253000      0.379303000     -0.940515000
C        3.675425000      2.032482000      2.379794000
C        4.827024000      1.694288000      3.337581000
H        4.791729000      2.372707000      4.197463000
H        5.807969000      1.817940000      2.863048000
H        4.753716000      0.670316000      3.724035000
C        3.841873000      3.499434000      1.936285000
H        3.025468000      3.808443000      1.280022000
H        4.789895000      3.635807000      1.402286000
H        3.848241000      4.157711000      2.814206000
C        2.354474000      1.870010000      3.159518000
H        2.381611000      2.480249000      4.071092000
H        2.202366000      0.825436000      3.457636000
H        1.496369000      2.187328000      2.564457000
C        5.706083000     -1.835589000     -0.341316000
C        6.748329000     -1.848462000      0.784567000
H        7.292540000     -0.898750000      0.843593000
H        7.482923000     -2.640575000      0.599487000
H        6.290244000     -2.044621000      1.761110000
C        6.441471000     -1.589163000     -1.672885000
H        5.761599000     -1.637071000     -2.530613000
H        7.221347000     -2.345544000     -1.825649000
H        6.915048000     -0.601074000     -1.677327000
C        5.026618000     -3.217650000     -0.380278000
H        4.244304000     -3.268394000     -1.146897000
H        4.560854000     -3.440650000      0.585366000
H        5.760835000     -4.004457000     -0.594164000
C        0.652051000     -1.019901000     -2.336752000
C        1.297281000     -2.180613000     -2.884207000
H        2.301814000     -2.229103000     -3.280903000
C        0.337258000     -3.228892000     -2.915635000
H        0.526469000     -4.240393000     -3.253364000
C       -0.885276000     -2.728694000     -2.410690000
H       -1.794517000     -3.295895000     -2.258462000
C       -0.695829000     -1.374581000     -2.046718000
H       -1.425170000     -0.726839000     -1.587532000
C        0.048830000     -1.410192000      1.360588000
C        1.423136000     -1.730773000      1.453771000
H        2.237802000     -1.033482000      1.592487000
C        1.548705000     -3.141985000      1.274895000
H        2.468649000     -3.707028000      1.350843000
C        0.238859000     -3.684973000      1.087403000
H       -0.008600000     -4.730658000      0.953378000
C       -0.684476000     -2.607919000      1.126030000
H       -1.751772000     -2.667285000      0.963063000
C       -2.805309000      0.593680000     -0.195812000
C       -2.338117000      0.102561000      1.158682000
C       -3.230707000     -0.638798000      1.956506000
H       -2.911245000     -0.931961000      2.950766000
C       -4.453738000     -1.032323000      1.453014000
C       -4.836969000     -0.647837000      0.079678000
H       -5.792997000     -0.993575000     -0.285570000
C       -4.056941000      0.183916000     -0.711128000
C       -4.551073000      0.730120000     -2.056868000
C       -4.713144000      2.259901000     -1.942946000
H       -5.097024000      2.667383000     -2.886875000
H       -3.759303000      2.745244000     -1.722248000
H       -5.424533000      2.513451000     -1.148112000
C       -3.551077000      0.399330000     -3.181187000
H       -3.405034000     -0.683288000     -3.271645000
H       -2.578692000      0.863765000     -3.003857000
H       -3.934703000      0.769544000     -4.140146000
C       -5.911424000      0.135695000     -2.448371000
H       -6.692364000      0.385863000     -1.720899000
H       -5.865388000     -0.955410000     -2.548633000
H       -6.220856000      0.545194000     -3.416635000
C       -5.443245000     -1.859145000      2.256373000
C       -4.937322000     -2.190637000      3.665805000
H       -5.689571000     -2.783831000      4.197738000
H       -4.753313000     -1.284077000      4.253525000
H       -4.012420000     -2.778379000      3.636870000
C       -6.766064000     -1.073122000      2.387730000
H       -7.204915000     -0.836724000      1.413546000
H       -6.603618000     -0.130201000      2.921606000
H       -7.496780000     -1.665881000      2.951326000
C       -5.705297000     -3.186554000      1.512240000
H       -6.430839000     -3.790295000      2.070722000
H       -4.779474000     -3.765973000      1.418097000
H       -6.106338000     -3.025992000      0.506745000
C        0.252354000      4.042402000     -3.157682000
H        0.914775000      3.316972000     -3.651543000
H       -2.149799000      4.505146000      2.352616000
H       -2.355609000      2.729418000      2.330637000
H       -0.959513000      3.454828000      3.168835000
H       -0.633707000      4.193083000     -3.789084000
H        0.783968000      4.999458000     -3.069120000
Zr      -0.219457000      2.404264000     -0.365364000
120
1bred   E = -3208.7759564
Fe       2.069232000     -2.670741000     -0.741053000
S        0.087211000     -0.811588000      1.361760000
S        1.716578000      0.442693000     -2.170229000
O       -1.135044000      1.958001000     -2.351824000
O       -1.823440000      1.374625000      1.101719000
O       -1.590973000     -0.429737000     -1.051537000
O        1.108358000      2.070018000      0.144701000
C       -1.397950000      1.370689000     -3.587846000
C       -2.084322000     -1.355789000     -0.235073000
C       -3.300632000     -2.023020000     -0.529609000
C       -3.751908000     -2.991927000      0.371386000
H       -4.677084000     -3.503599000      0.141519000
C       -3.088680000     -3.331302000      1.557462000
C       -1.908659000     -2.643266000      1.841616000
H       -1.354398000     -2.840865000      2.755231000
C       -1.405944000     -1.692010000      0.958480000
C       -4.091355000     -1.672058000     -1.797673000
C       -5.377605000     -2.500720000     -1.930419000
H       -5.903342000     -2.208835000     -2.847129000
H       -6.063486000     -2.336061000     -1.090519000
H       -5.168148000     -3.574767000     -2.000392000
C       -4.500606000     -0.184758000     -1.760354000
H       -3.628372000      0.466622000     -1.676038000
H       -5.164530000      0.004502000     -0.907144000
H       -5.043967000      0.078947000     -2.677730000
C       -3.229204000     -1.947657000     -3.044816000
H       -3.794768000     -1.715632000     -3.956641000
H       -2.940485000     -3.004770000     -3.084611000
H       -2.323818000     -1.340305000     -3.039132000
C       -3.600866000     -4.397694000      2.530963000
C       -4.907418000     -5.045844000      2.054323000
H       -5.715739000     -4.310795000      1.962075000
H       -5.230253000     -5.802966000      2.778350000
H       -4.783850000     -5.545204000      1.086106000
C       -3.857315000     -3.755906000      3.907829000
H       -2.946353000     -3.314791000      4.326513000
H       -4.222727000     -4.505829000      4.620874000
H       -4.608229000     -2.961099000      3.830362000
C       -2.539049000     -5.505626000      2.672317000
H       -1.590289000     -5.111730000      3.053078000
H       -2.341054000     -5.977325000      1.702557000
H       -2.880579000     -6.282639000      3.368000000
C        1.327432000     -2.040512000      1.043022000
C        1.161543000     -3.454774000      0.901302000
H        0.214799000     -3.976123000      0.870235000
C        2.457930000     -4.026032000      0.732954000
H        2.666311000     -5.072020000      0.546417000
C        3.416587000     -2.971530000      0.772368000
H        4.484053000     -3.071544000      0.623320000
C        2.723035000     -1.743880000      0.970928000
H        3.164882000     -0.759360000      1.020679000
C        1.880262000     -1.323598000     -2.236586000
C        0.739059000     -2.186646000     -2.208485000
H       -0.269720000     -1.855216000     -2.011596000
C        1.198100000     -3.520806000     -2.387585000
H        0.580806000     -4.409240000     -2.350264000
C        2.615885000     -3.489267000     -2.536469000
H        3.266122000     -4.349314000     -2.635940000
C        3.042899000     -2.133104000     -2.456508000
H        4.066185000     -1.792047000     -2.503626000
C        2.388845000      1.727263000      0.129783000
C        2.897656000      0.968174000     -0.942464000
C        4.249353000      0.636500000     -1.024408000
H        4.601324000      0.106920000     -1.899112000
C        5.120508000      0.963794000      0.009465000
C        4.592944000      1.692717000      1.088912000
H        5.266912000      1.956370000      1.896055000
C        3.263841000      2.103572000      1.182089000
C        2.737015000      2.907018000      2.377860000
C        2.163814000      4.252606000      1.888538000
H        1.797140000      4.833855000      2.744831000
H        1.335941000      4.100415000      1.192623000
H        2.940009000      4.842312000      1.385676000
C        1.637497000      2.106567000      3.104377000
H        2.016962000      1.129167000      3.425780000
H        0.767568000      1.941805000      2.466588000
H        1.306812000      2.652364000      3.997651000
C        3.845509000      3.209789000      3.396674000
H        4.659023000      3.799530000      2.956714000
H        4.271616000      2.294300000      3.825060000
H        3.426059000      3.793686000      4.224038000
C        6.594003000      0.547796000      0.016139000
C        6.964320000     -0.285464000     -1.217996000
H        8.020830000     -0.573334000     -1.168932000
H        6.818804000      0.276049000     -2.148355000
H        6.371822000     -1.207269000     -1.272968000
C        7.487804000      1.801620000      0.041939000
H        7.293293000      2.417726000      0.926596000
H        7.309079000      2.422596000     -0.843282000
H        8.548401000      1.519957000      0.056721000
C        6.871456000     -0.308340000      1.267095000
H        7.919253000     -0.633908000      1.286503000
H        6.233346000     -1.199747000      1.274825000
H        6.678032000      0.245610000      2.191759000
C       -3.077515000      1.146749000      1.653621000
H       -3.837581000      0.977205000      0.877392000
H       -2.452871000      1.069000000     -3.663560000
H       -1.181879000      2.084348000     -4.396090000
H       -0.782786000      0.473063000     -3.754949000
H       -3.057096000      0.260195000      2.303000000
H       -3.390007000      2.011258000      2.261635000
C       -5.129973000      5.409801000      0.727525000
C       -5.398984000      3.972502000      0.280340000
C       -4.653948000      3.555640000     -0.978108000
C       -3.663508000      5.720694000      1.029781000
C       -2.720248000      5.538425000     -0.174760000
C       -2.350797000      4.098587000     -0.406507000
H       -5.482505000      6.097281000     -0.055846000
H       -5.141770000      3.261823000      1.075491000
H       -4.701497000      4.326176000     -1.758233000
H       -3.305690000      5.102186000      1.863587000
H       -1.777609000      6.064537000     -0.011407000
H       -5.731514000      5.625437000      1.619155000
H       -6.472156000      3.850910000      0.084302000
H       -5.065419000      2.632040000     -1.388361000
H       -3.583254000      6.762328000      1.361310000
H       -3.180878000      5.954508000     -1.081232000
O       -3.280080000      3.207397000     -0.730483000
O       -1.201865000      3.701629000     -0.261008000
Zr      -0.688772000      1.372339000     -0.517242000
120
TS1bred  E =-3208.7675958  Imaginary frequency =176.96i
Fe       1.774289000     -2.356460000     -1.613026000
S        0.268671000     -1.284084000      1.274623000
S        1.356667000      1.054908000     -1.856622000
O       -1.363252000      2.533745000     -1.260118000
O       -1.433879000      0.789366000      2.152616000
O       -1.840923000     -0.145057000     -0.493411000
O        1.122206000      1.922413000      0.886100000
C       -1.883556000      2.166445000     -2.501933000
C       -2.201161000     -1.313684000      0.045638000
C       -3.468772000     -1.887126000     -0.225399000
C       -3.771135000     -3.115913000      0.369560000
H       -4.737214000     -3.554157000      0.158151000
C       -2.908616000     -3.805303000      1.230238000
C       -1.677311000     -3.209526000      1.501880000
H       -0.967380000     -3.680468000      2.176281000
C       -1.319667000     -2.002513000      0.907949000
C       -4.468398000     -1.175168000     -1.147249000
C       -5.789414000     -1.947476000     -1.281496000
H       -6.464118000     -1.395347000     -1.946202000
H       -6.298393000     -2.062482000     -0.316982000
H       -5.643326000     -2.942860000     -1.717694000
C       -4.805811000      0.219440000     -0.582802000
H       -3.921489000      0.851312000     -0.498378000
H       -5.258219000      0.133367000      0.412272000
H       -5.527814000      0.724431000     -1.238644000
C       -3.860388000     -1.046702000     -2.557131000
H       -4.555854000     -0.523476000     -3.226511000
H       -3.662848000     -2.038259000     -2.981802000
H       -2.923509000     -0.489624000     -2.532350000
C       -3.259247000     -5.153250000      1.868340000
C       -4.650818000     -5.651026000      1.455992000
H       -5.439701000     -4.956555000      1.768103000
H       -4.853811000     -6.617227000      1.932251000
H       -4.726903000     -5.794376000      0.371620000
C       -3.231784000     -5.018654000      3.402666000
H       -2.245678000     -4.710530000      3.766352000
H       -3.477753000     -5.976990000      3.877320000
H       -3.959879000     -4.271694000      3.739004000
C       -2.222617000     -6.204919000      1.427328000
H       -1.207818000     -5.927383000      1.733072000
H       -2.225455000     -6.317403000      0.336585000
H       -2.449402000     -7.181784000      1.872866000
C        1.358235000     -2.357182000      0.373794000
C        1.089290000     -3.641882000     -0.197042000
H        0.120445000     -4.119658000     -0.241833000
C        2.308337000     -4.128817000     -0.756163000
H        2.423151000     -5.052934000     -1.308505000
C        3.322377000     -3.152606000     -0.530105000
H        4.346640000     -3.202145000     -0.876776000
C        2.741261000     -2.061444000      0.176004000
H        3.242444000     -1.154002000      0.479252000
C        1.419500000     -0.587297000     -2.521171000
C        0.250451000     -1.412881000     -2.575521000
H       -0.689566000     -1.172276000     -2.099579000
C        0.594254000     -2.608216000     -3.265778000
H       -0.057618000     -3.459494000     -3.414385000
C        1.966232000     -2.525347000     -3.646134000
H        2.538437000     -3.301052000     -4.139248000
C        2.478879000     -1.273788000     -3.200644000
H        3.496044000     -0.930955000     -3.320318000
C        2.376491000      1.565975000      0.609508000
C        2.705300000      1.153296000     -0.696097000
C        4.014085000      0.829259000     -1.049256000
H        4.223949000      0.566471000     -2.076660000
C        5.019733000      0.811141000     -0.088246000
C        4.669614000      1.193796000      1.217210000
H        5.448925000      1.186058000      1.970385000
C        3.387602000      1.586430000      1.603092000
C        3.060872000      1.999617000      3.043885000
C        2.515934000      3.441841000      3.060885000
H        2.290225000      3.743118000      4.091662000
H        1.601231000      3.525679000      2.470416000
H        3.258793000      4.140541000      2.657011000
C        2.014996000      1.037632000      3.642453000
H        2.373734000      0.002279000      3.602784000
H        1.059972000      1.086737000      3.116988000
H        1.834038000      1.293717000      4.694299000
C        4.303174000      1.957927000      3.946325000
H        5.090737000      2.636202000      3.595774000
H        4.722234000      0.947215000      4.023097000
H        4.023935000      2.273322000      4.958037000
C        6.452616000      0.368811000     -0.397308000
C        6.617750000     -0.070037000     -1.858421000
H        7.650260000     -0.392556000     -2.035124000
H        6.404095000      0.747707000     -2.556868000
H        5.959985000     -0.914049000     -2.101058000
C        7.425148000      1.531051000     -0.124425000
H        7.376839000      1.860968000      0.919029000
H        7.187141000      2.392544000     -0.758757000
H        8.458715000      1.226069000     -0.331582000
C        6.815861000     -0.829252000      0.501533000
H        7.833980000     -1.176920000      0.285680000
H        6.124399000     -1.663286000      0.334098000
H        6.771447000     -0.570454000      1.564646000
C       -2.684837000      0.718704000      2.774624000
H       -3.280815000     -0.097820000      2.341218000
H       -2.944440000      1.889038000     -2.423105000
H       -1.783555000      3.000695000     -3.213961000
H       -1.344906000      1.303460000     -2.917426000
H       -2.554458000      0.524553000      3.847080000
H       -3.232140000      1.663348000      2.646001000
C       -3.698929000      6.664068000     -0.741691000
C       -4.789293000      5.590631000     -0.714522000
C       -4.346276000      4.226764000     -1.226642000
C       -2.424904000      6.306307000      0.027939000
C       -1.707991000      5.062672000     -0.526820000
C       -2.312326000      3.785135000     -0.001380000
H       -3.428416000      6.866790000     -1.788736000
H       -5.172874000      5.455556000      0.305271000
H       -3.772285000      4.302179000     -2.157316000
H       -2.646424000      6.159061000      1.093300000
H       -0.660140000      5.036201000     -0.222466000
H       -4.111994000      7.599842000     -0.344534000
H       -5.636844000      5.922068000     -1.328895000
H       -5.205896000      3.579401000     -1.413069000
H       -1.730084000      7.152475000     -0.028080000
H       -1.727214000      5.066687000     -1.621448000
O       -3.592878000      3.502857000     -0.238709000
O       -1.819252000      3.214731000      1.016610000
Zr      -0.764928000      1.373946000      0.403588000
120
2bred   E = -3208.7779508
Fe       1.570032000     -2.320520000     -1.698843000
S        0.203126000     -1.357294000      1.304172000
S        1.380371000      1.121252000     -1.775891000
O       -1.296653000      2.675714000     -1.243270000
O       -1.338522000      0.881202000      2.319643000
O       -1.868919000      0.003378000     -0.366182000
O        1.256297000      1.820852000      1.023537000
C       -1.839375000      2.387760000     -2.520017000
C       -2.283500000     -1.177301000      0.109939000
C       -3.576558000     -1.677862000     -0.186425000
C       -3.937041000     -2.917202000      0.351985000
H       -4.923698000     -3.296674000      0.123368000
C       -3.109185000     -3.689070000      1.175465000
C       -1.847661000     -3.170859000      1.464027000
H       -1.156909000     -3.710195000      2.106303000
C       -1.432631000     -1.955123000      0.926929000
C       -4.543063000     -0.885240000     -1.077073000
C       -5.894644000     -1.595376000     -1.247818000
H       -6.541063000     -0.988000000     -1.891960000
H       -6.413909000     -1.725830000     -0.290862000
H       -5.789755000     -2.578040000     -1.723170000
C       -4.822912000      0.497026000     -0.456457000
H       -3.919663000      1.098422000     -0.357938000
H       -5.270245000      0.387347000      0.538724000
H       -5.532500000      1.053183000     -1.083380000
C       -3.925006000     -0.725243000     -2.479087000
H       -4.590680000     -0.137865000     -3.125113000
H       -3.774250000     -1.704631000     -2.948806000
H       -2.961273000     -0.218366000     -2.427108000
C       -3.526652000     -5.044994000      1.753346000
C       -4.944800000     -5.449361000      1.329624000
H       -5.694061000     -4.729107000      1.678658000
H       -5.196148000     -6.423997000      1.763652000
H       -5.034255000     -5.539584000      0.240560000
C       -3.483475000     -4.982602000      3.291967000
H       -2.480405000     -4.743963000      3.661530000
H       -3.777151000     -5.947518000      3.724136000
H       -4.169231000     -4.214831000      3.668013000
C       -2.549060000     -6.127766000      1.256422000
H       -1.519396000     -5.918302000      1.566696000
H       -2.563825000     -6.189818000      0.161743000
H       -2.824593000     -7.110806000      1.658625000
C        1.209552000     -2.419236000      0.300050000
C        0.859325000     -3.652006000     -0.336110000
H       -0.133503000     -4.078255000     -0.376924000
C        2.035471000     -4.163690000     -0.961200000
H        2.087182000     -5.057441000     -1.570115000
C        3.103856000     -3.253642000     -0.710870000
H        4.113861000     -3.332373000     -1.092105000
C        2.599004000     -2.178952000      0.074542000
H        3.154176000     -1.317619000      0.415213000
C        1.302696000     -0.490291000     -2.512567000
C        0.081750000     -1.237066000     -2.565441000
H       -0.825237000     -0.964065000     -2.045846000
C        0.326747000     -2.416716000     -3.321579000
H       -0.383210000     -3.216686000     -3.487703000
C        1.688963000     -2.401872000     -3.743254000
H        2.194667000     -3.187380000     -4.290482000
C        2.294776000     -1.208376000     -3.257552000
H        3.327781000     -0.923995000     -3.394166000
C        2.480333000      1.408471000      0.693693000
C        2.754912000      1.063306000     -0.643062000
C        4.032318000      0.685918000     -1.053378000
H        4.201449000      0.479511000     -2.101169000
C        5.056483000      0.545216000     -0.122777000
C        4.760468000      0.864597000      1.212929000
H        5.555685000      0.764126000      1.942348000
C        3.514737000      1.308009000      1.658193000
C        3.251473000      1.654850000      3.129022000
C        2.802652000      3.125549000      3.242521000
H        2.620767000      3.379643000      4.294348000
H        1.882266000      3.303505000      2.682504000
H        3.580201000      3.797740000      2.859751000
C        2.160218000      0.728565000      3.701918000
H        2.446151000     -0.323971000      3.589205000
H        1.196487000      0.874343000      3.211636000
H        2.026309000      0.930624000      4.772275000
C        4.510570000      1.480982000      3.991482000
H        5.331546000      2.127569000      3.658245000
H        4.864743000      0.442877000      3.998402000
H        4.277626000      1.753538000      5.026998000
C        6.452692000      0.040820000     -0.497280000
C        6.555882000     -0.316777000     -1.985966000
H        7.562569000     -0.687641000     -2.210053000
H        6.375260000      0.553231000     -2.628334000
H        5.843112000     -1.104554000     -2.260458000
C        7.498005000      1.126959000     -0.182925000
H        7.494327000      1.395063000      0.879174000
H        7.295954000      2.037616000     -0.758272000
H        8.506505000      0.776425000     -0.436186000
C        6.766664000     -1.228381000      0.318625000
H        7.756481000     -1.620389000      0.053206000
H        6.022981000     -2.009547000      0.122588000
H        6.765086000     -1.032351000      1.395984000
C       -2.611077000      0.866155000      2.910913000
H       -3.223975000      0.066365000      2.471975000
H       -2.894639000      2.118147000     -2.434669000
H       -1.714322000      3.250722000     -3.184828000
H       -1.277773000      1.540840000     -2.917888000
H       -2.512859000      0.684043000      3.988182000
H       -3.115927000      1.828786000      2.750840000
C       -3.256915000      6.754544000     -0.456897000
C       -4.415589000      5.760435000     -0.542527000
C       -4.089397000      4.478062000     -1.299203000
C       -1.968491000      6.183931000      0.140684000
C       -1.361098000      5.045763000     -0.684970000
C       -1.965786000      3.685082000     -0.358504000
H       -3.037855000      7.132697000     -1.467363000
H       -4.746510000      5.470919000      0.463214000
H       -3.586264000      4.695807000     -2.252390000
H       -2.142915000      5.821062000      1.161442000
H       -0.294794000      4.934659000     -0.468463000
H       -3.576452000      7.624067000      0.132044000
H       -5.271317000      6.243220000     -1.034479000
H       -5.008016000      3.931510000     -1.534183000
H       -1.231248000      6.992238000      0.218191000
H       -1.446872000      5.254870000     -1.759380000
O       -3.338133000      3.559425000     -0.509848000
O       -1.610674000      3.225411000      0.856633000
Zr      -0.670105000      1.402736000      0.566483000
120
3bred   E = -3208.773175
Fe       0.807662000     -2.503393000     -1.761353000
S       -0.215212000     -1.295759000      1.279959000
S        1.478564000      0.868760000     -1.692908000
O        0.856460000      4.776482000      0.495139000
O       -1.137154000      1.157015000      2.419289000
O       -1.906284000      0.634748000     -0.280130000
O        1.588651000      1.487971000      1.122212000
C        1.713216000      5.170541000     -0.556104000
C       -2.596770000     -0.431049000      0.157161000
C       -3.978294000     -0.589642000     -0.125395000
C       -4.628791000     -1.721160000      0.376643000
H       -5.681446000     -1.834280000      0.155558000
C       -4.008884000     -2.704658000      1.154395000
C       -2.654212000     -2.525515000      1.428407000
H       -2.109104000     -3.243910000      2.034444000
C       -1.955513000     -1.432437000      0.922451000
C       -4.732889000      0.443805000     -0.970205000
C       -6.223683000      0.108007000     -1.128092000
H       -6.704086000      0.885955000     -1.732989000
H       -6.742505000      0.074442000     -0.162741000
H       -6.381161000     -0.848432000     -1.640620000
C       -4.647724000      1.825955000     -0.295187000
H       -3.613958000      2.119188000     -0.113813000
H       -5.167889000      1.811002000      0.669936000
H       -5.121299000      2.590456000     -0.924126000
C       -4.120251000      0.475120000     -2.383714000
H       -4.597506000      1.252487000     -2.994043000
H       -4.270097000     -0.489636000     -2.882902000
H       -3.048633000      0.675190000     -2.352124000
C       -4.741280000     -3.935708000      1.696446000
C       -6.221508000     -3.959161000      1.293309000
H       -6.762637000     -3.089098000      1.683418000
H       -6.701191000     -4.856511000      1.700818000
H       -6.346590000     -3.983288000      0.204273000
C       -4.660661000     -3.944581000      3.234770000
H       -3.624231000     -3.975235000      3.587643000
H       -5.177513000     -4.822884000      3.641501000
H       -5.129307000     -3.046285000      3.652616000
C       -4.070590000     -5.206862000      1.140273000
H       -3.016844000     -5.271324000      1.433203000
H       -4.116096000     -5.221000000      0.044765000
H       -4.576027000     -6.105651000      1.515329000
C        0.459523000     -2.563945000      0.237919000
C       -0.211213000     -3.642313000     -0.421974000
H       -1.281620000     -3.790440000     -0.456327000
C        0.780336000     -4.427047000     -1.082881000
H        0.586718000     -5.284504000     -1.714932000
C        2.053984000     -3.838928000     -0.830288000
H        3.002681000     -4.170208000     -1.232690000
C        1.860573000     -2.693091000     -0.007828000
H        2.627589000     -2.017851000      0.341682000
C        1.000947000     -0.635167000     -2.499184000
C       -0.368147000     -1.049605000     -2.561430000
H       -1.174939000     -0.577519000     -2.020354000
C       -0.430481000     -2.220419000     -3.366753000
H       -1.318840000     -2.810246000     -3.552460000
C        0.889482000     -2.528901000     -3.809665000
H        1.179062000     -3.392053000     -4.395549000
C        1.777809000     -1.545933000     -3.288220000
H        2.848153000     -1.523880000     -3.430724000
C        2.664761000      0.798714000      0.749330000
C        2.818285000      0.435628000     -0.601495000
C        3.953934000     -0.234732000     -1.053125000
H        4.046909000     -0.447480000     -2.108976000
C        4.928011000     -0.651656000     -0.151860000
C        4.747710000     -0.305562000      1.198191000
H        5.507062000     -0.620131000      1.904694000
C        3.660938000      0.421232000      1.684264000
C        3.519191000      0.792198000      3.165359000
C        3.454979000      2.326536000      3.308755000
H        3.355609000      2.597127000      4.367490000
H        2.604409000      2.744721000      2.766341000
H        4.373438000      2.787820000      2.925551000
C        2.241078000      0.156250000      3.748668000
H        2.253342000     -0.932075000      3.614860000
H        1.335693000      0.547058000      3.281745000
H        2.181690000      0.364960000      4.824443000
C        4.710304000      0.291202000      3.995458000
H        5.660551000      0.719206000      3.653379000
H        4.793731000     -0.802445000      3.977662000
H        4.572440000      0.591661000      5.040215000
C        6.145437000     -1.479092000     -0.572989000
C        6.130973000     -1.803775000     -2.072684000
H        7.007960000     -2.408517000     -2.330252000
H        6.165059000     -0.896375000     -2.687289000
H        5.238460000     -2.378133000     -2.351097000
C        7.436565000     -0.702659000     -0.254712000
H        7.518799000     -0.476510000      0.813916000
H        7.462101000      0.247480000     -0.800383000
H        8.319118000     -1.288148000     -0.541609000
C        6.140659000     -2.811711000      0.201161000
H        6.995414000     -3.431930000     -0.096474000
H        5.221004000     -3.373584000      0.000255000
H        6.204017000     -2.655612000      1.283154000
C       -2.327033000      1.409781000      3.114175000
H       -3.168383000      0.899740000      2.623470000
H        1.952990000      4.323789000     -1.211552000
H        1.296366000      5.990483000     -1.160624000
H        2.631121000      5.523011000     -0.081073000
H       -2.239809000      1.035339000      4.141439000
H       -2.528674000      2.489251000      3.140772000
C       -2.905086000      4.738946000     -2.094074000
C       -2.110867000      3.514382000     -2.543991000
C       -0.615060000      3.590235000     -2.292251000
C       -2.764725000      5.091761000     -0.611773000
C       -1.351624000      5.493832000     -0.190856000
C       -0.429914000      4.330798000      0.158274000
H       -2.598450000      5.607820000     -2.696656000
H       -2.475580000      2.618509000     -2.033790000
H       -0.194883000      4.561517000     -2.580144000
H       -3.088085000      4.253596000      0.015350000
H       -1.381426000      6.074467000      0.736674000
H       -3.965412000      4.567581000     -2.321099000
H       -2.268464000      3.351909000     -3.618909000
H       -0.084890000      2.818738000     -2.856694000
H       -3.443964000      5.924255000     -0.390163000
H       -0.888584000      6.137807000     -0.948924000
O       -0.282894000      3.326646000     -0.924872000
O       -0.889904000      3.576382000      1.175913000
Zr      -0.374904000      1.628679000      0.694885000
120
TS2bred  E = -3208.7628693 Imaginary frequency =199.00i
Fe       0.839068000     -2.597671000     -1.698920000
S       -0.213219000     -1.209826000      1.251629000
S        1.507692000      0.774118000     -1.790786000
O        0.987846000      4.648774000      0.489234000
O       -1.205395000      1.241792000      2.251626000
O       -1.930181000      0.605164000     -0.391656000
O        1.550165000      1.525072000      0.997680000
C        1.738782000      5.209461000     -0.581168000
C       -2.607923000     -0.438189000      0.110023000
C       -3.992817000     -0.618183000     -0.141684000
C       -4.626948000     -1.731472000      0.418040000
H       -5.681421000     -1.862819000      0.216078000
C       -3.988130000     -2.673663000      1.231241000
C       -2.633140000     -2.467725000      1.484149000
H       -2.075060000     -3.150951000      2.118431000
C       -1.951634000     -1.393416000      0.918729000
C       -4.770039000      0.386397000     -0.999351000
C       -6.252864000      0.014971000     -1.153454000
H       -6.749384000      0.771140000     -1.772872000
H       -6.774222000     -0.013711000     -0.189291000
H       -6.385954000     -0.954102000     -1.648992000
C       -4.718741000      1.771802000     -0.323962000
H       -3.693569000      2.081023000     -0.116635000
H       -5.260920000      1.747031000      0.628799000
H       -5.187920000      2.531118000     -0.962659000
C       -4.162241000      0.419436000     -2.415557000
H       -4.663351000      1.176326000     -3.032171000
H       -4.292192000     -0.555013000     -2.901610000
H       -3.095919000      0.646768000     -2.392212000
C       -4.701310000     -3.887631000      1.834164000
C       -6.185245000     -3.944309000      1.448372000
H       -6.732115000     -3.064335000      1.807015000
H       -6.650616000     -4.828767000      1.898548000
H       -6.320962000     -4.015721000      0.362711000
C       -4.604861000     -3.829570000      3.370477000
H       -3.564601000     -3.834575000      3.713181000
H       -5.108258000     -4.694674000      3.820239000
H       -5.078440000     -2.918716000      3.754209000
C       -4.022416000     -5.174430000      1.325924000
H       -2.964745000     -5.214190000      1.608899000
H       -4.079830000     -5.236441000      0.232640000
H       -4.513238000     -6.061756000      1.745253000
C        0.465163000     -2.541926000      0.293876000
C       -0.208570000     -3.649323000     -0.314069000
H       -1.279743000     -3.789049000     -0.355022000
C        0.783298000     -4.480316000     -0.914901000
H        0.588844000     -5.370244000     -1.500076000
C        2.059664000     -3.891468000     -0.678184000
H        3.010180000     -4.254394000     -1.047795000
C        1.867766000     -2.699889000      0.076844000
H        2.637267000     -2.014068000      0.398923000
C        1.051367000     -0.769987000     -2.529499000
C       -0.317893000     -1.184435000     -2.594999000
H       -1.133640000     -0.681555000     -2.094688000
C       -0.369177000     -2.396136000     -3.338601000
H       -1.255572000     -2.993355000     -3.509830000
C        0.957911000     -2.730190000     -3.740528000
H        1.255276000     -3.623621000     -4.274949000
C        1.839385000     -1.722821000     -3.254828000
H        2.912438000     -1.710514000     -3.377638000
C        2.637872000      0.828688000      0.679018000
C        2.821284000      0.397170000     -0.648445000
C        3.969916000     -0.290436000     -1.037637000
H        4.085250000     -0.560133000     -2.078257000
C        4.927744000     -0.652293000     -0.095910000
C        4.719372000     -0.233581000      1.229347000
H        5.466237000     -0.503699000      1.967052000
C        3.618267000      0.510775000      1.652323000
C        3.445600000      0.966918000      3.106208000
C        3.371965000      2.506928000      3.156685000
H        3.248845000      2.839773000      4.195111000
H        2.531047000      2.886657000      2.572329000
H        4.297136000      2.949166000      2.766581000
C        2.159173000      0.360881000      3.702915000
H        2.178456000     -0.733310000      3.634254000
H        1.261276000      0.718071000      3.196305000
H        2.079335000      0.632894000      4.763231000
C        4.622953000      0.523122000      3.986865000
H        5.577628000      0.935239000      3.637566000
H        4.711663000     -0.569152000      4.034930000
H        4.464052000      0.883672000      5.009447000
C        6.156156000     -1.495979000     -0.447173000
C        6.177020000     -1.895466000     -1.928662000
H        7.061685000     -2.508474000     -2.135674000
H        6.221731000     -1.019765000     -2.586999000
H        5.293018000     -2.486951000     -2.197993000
C        7.438786000     -0.701682000     -0.138964000
H        7.496763000     -0.422316000      0.918615000
H        7.475417000      0.220077000     -0.730805000
H        8.328421000     -1.298567000     -0.376364000
C        6.135327000     -2.788268000      0.392421000
H        6.998027000     -3.420341000      0.146956000
H        5.221627000     -3.361992000      0.197793000
H        6.171985000     -2.577646000      1.466436000
C       -2.376929000      1.521772000      2.959730000
H       -3.233853000      1.010867000      2.496250000
H        1.545160000      4.648483000     -1.499424000
H        1.522117000      6.274497000     -0.722024000
H        2.784178000      5.089353000     -0.294758000
H       -2.278291000      1.168596000      3.994164000
H       -2.570677000      2.603612000      2.971199000
C       -2.827408000      4.835707000     -2.059741000
C       -2.298365000      3.476283000     -2.514516000
C       -0.799797000      3.253845000     -2.377251000
C       -2.600457000      5.195979000     -0.586599000
C       -1.159050000      5.582808000     -0.239199000
C       -0.338526000      4.478729000      0.371679000
H       -2.398884000      5.629341000     -2.691558000
H       -2.790292000      2.684981000     -1.945384000
H       -0.242740000      4.078037000     -2.853108000
H       -2.913990000      4.370888000      0.062961000
H       -1.145270000      6.372508000      0.526337000
H       -3.909180000      4.853111000     -2.249105000
H       -2.573697000      3.323955000     -3.567783000
H       -0.521625000      2.333141000     -2.911499000
H       -3.248857000      6.045567000     -0.341404000
H       -0.648258000      5.992994000     -1.115672000
O       -0.389333000      3.133538000     -1.038460000
O       -0.832971000      3.707025000      1.251177000
Zr      -0.401947000      1.666814000      0.519213000
120
4bred   E = -3208.7801379
Fe      -0.744336000     -2.952669000     -0.590479000
S       -1.540173000     -0.613622000      1.867672000
S        0.971925000     -0.164732000     -1.737806000
O        3.935418000      2.531317000      0.348146000
O       -0.326530000      2.442483000      2.111434000
O       -1.860953000      1.235034000     -0.386500000
O        1.584230000      0.327757000      1.093052000
C        4.183179000      2.154474000     -1.001484000
C       -3.018377000      0.665296000     -0.053847000
C       -4.214430000      0.946432000     -0.757405000
C       -5.376308000      0.280921000     -0.352189000
H       -6.288624000      0.488989000     -0.894972000
C       -5.436672000     -0.622687000      0.715920000
C       -4.250557000     -0.863372000      1.410267000
H       -4.232143000     -1.530851000      2.267361000
C       -3.062516000     -0.257268000      1.014517000
C       -4.220942000      1.955688000     -1.913497000
C       -5.618741000      2.130990000     -2.524711000
H       -5.567770000      2.865703000     -3.336444000
H       -6.344539000      2.501680000     -1.791176000
H       -6.002490000      1.196567000     -2.951826000
C       -3.761176000      3.332081000     -1.393252000
H       -2.763675000      3.275979000     -0.954832000
H       -4.452513000      3.704838000     -0.628332000
H       -3.737272000      4.059034000     -2.215008000
C       -3.280347000      1.475513000     -3.035919000
H       -3.276043000      2.199278000     -3.860731000
H       -3.614209000      0.510386000     -3.435665000
H       -2.255758000      1.362532000     -2.676144000
C       -6.725059000     -1.333545000      1.142954000
C       -7.917029000     -0.969233000      0.248147000
H       -8.143308000      0.102633000      0.288670000
H       -8.810140000     -1.507451000      0.585711000
H       -7.739675000     -1.245257000     -0.798059000
C       -7.071212000     -0.940415000      2.591649000
H       -6.274024000     -1.218287000      3.289702000
H       -7.990111000     -1.443789000      2.917526000
H       -7.224539000      0.141576000      2.673564000
C       -6.513536000     -2.858066000      1.062538000
H       -5.709773000     -3.192650000      1.728068000
H       -6.253353000     -3.160457000      0.041228000
H       -7.427154000     -3.390342000      1.355317000
C       -1.133141000     -2.238267000      1.273639000
C       -2.030624000     -3.305050000      0.953035000
H       -3.105109000     -3.222384000      0.867768000
C       -1.243115000     -4.463281000      0.687719000
H       -1.624305000     -5.422037000      0.359649000
C        0.130324000     -4.115118000      0.844522000
H        0.978953000     -4.760788000      0.658898000
C        0.203014000     -2.739734000      1.203841000
H        1.101177000     -2.163065000      1.351538000
C        0.016150000     -1.645027000     -1.944606000
C       -1.412223000     -1.647483000     -2.010186000
H       -2.052085000     -0.802874000     -1.809178000
C       -1.825982000     -2.972421000     -2.325636000
H       -2.851805000     -3.311394000     -2.391073000
C       -0.661554000     -3.785985000     -2.451577000
H       -0.647389000     -4.854070000     -2.628194000
C        0.482882000     -2.967770000     -2.219766000
H        1.514675000     -3.289723000     -2.189744000
C        2.533796000     -0.390312000      0.505239000
C        2.422076000     -0.719135000     -0.862102000
C        3.429735000     -1.406738000     -1.542282000
H        3.306247000     -1.581194000     -2.605673000
C        4.561874000     -1.841849000     -0.862015000
C        4.630753000     -1.558456000      0.514109000
H        5.504517000     -1.907301000      1.052094000
C        3.662698000     -0.857383000      1.231462000
C        3.792803000     -0.609861000      2.742550000
C        3.862448000      0.898443000      3.036349000
H        3.954138000      1.058499000      4.118541000
H        2.977104000      1.425457000      2.682898000
H        4.725910000      1.355591000      2.545122000
C        2.581829000     -1.216148000      3.479877000
H        2.511111000     -2.296771000      3.305496000
H        1.647728000     -0.746157000      3.163432000
H        2.689969000     -1.057566000      4.559972000
C        5.058021000     -1.262527000      3.319596000
H        5.972190000     -0.843241000      2.882312000
H        5.067702000     -2.350182000      3.174862000
H        5.098385000     -1.073828000      4.398237000
C        5.705391000     -2.600399000     -1.541461000
C        5.446426000     -2.817414000     -3.038000000
H        6.286121000     -3.361754000     -3.484857000
H        5.345623000     -1.867048000     -3.575430000
H        4.539838000     -3.409539000     -3.212158000
C        7.011605000     -1.797420000     -1.390535000
H        7.274400000     -1.642335000     -0.338666000
H        6.916585000     -0.811374000     -1.860250000
H        7.845852000     -2.325587000     -1.868943000
C        5.870867000     -3.980802000     -0.877484000
H        6.686714000     -4.540167000     -1.352112000
H        4.950764000     -4.569231000     -0.973049000
H        6.103075000     -3.894688000      0.189370000
C        0.026966000      3.017766000      3.338410000
H       -0.735154000      3.749068000      3.637308000
H        3.245289000      1.987854000     -1.541573000
H        4.793058000      2.900065000     -1.526142000
H        4.724507000      1.208615000     -0.942563000
H        0.092829000      2.240921000      4.111809000
H        0.997399000      3.517483000      3.247528000
C        0.841128000      5.911037000     -1.286780000
C       -0.264983000      4.905514000     -1.629736000
C        0.173147000      3.473868000     -1.931889000
C        1.706003000      5.523117000     -0.079105000
C        2.868225000      4.597039000     -0.457905000
C        3.231515000      3.643554000      0.656199000
H        1.480519000      6.071437000     -2.168297000
H       -0.980078000      4.857478000     -0.797395000
H        0.981294000      3.468648000     -2.681229000
H        1.083945000      5.021292000      0.668545000
H        3.770144000      5.177386000     -0.703816000
H        0.358300000      6.877074000     -1.089193000
H       -0.824521000      5.274090000     -2.501356000
H       -0.672015000      2.923937000     -2.369023000
H        2.104991000      6.420102000      0.407470000
H        2.627668000      4.029401000     -1.356737000
O        0.616378000      2.803192000     -0.777039000
O        2.952226000      3.837787000      1.818294000
Zr      -0.019664000      1.446272000      0.491508000
138
5bred   E = -3593.7982496
Fe      -1.492374000     -3.271970000     -0.324246000
S       -1.752501000     -0.458903000      1.730189000
S        0.757403000     -1.096205000     -1.846856000
O        5.520937000      1.260874000     -0.023603000
O       -0.854788000      2.467129000      1.243305000
O       -1.992866000      0.885417000     -0.860392000
O        1.196454000     -0.101935000      0.861171000
C        5.598979000     -0.131265000     -0.326852000
C       -3.179216000      0.688724000     -0.295522000
C       -4.380230000      1.120888000     -0.915970000
C       -5.587498000      0.834461000     -0.271525000
H       -6.502107000      1.153782000     -0.753208000
C       -5.688035000      0.175415000      0.960465000
C       -4.493312000     -0.201370000      1.574293000
H       -4.493655000     -0.691177000      2.544401000
C       -3.270254000      0.031981000      0.952442000
C       -4.340383000      1.900926000     -2.236664000
C       -5.742766000      2.286698000     -2.729982000
H       -5.653555000      2.848016000     -3.667106000
H       -6.271096000      2.926406000     -2.013076000
H       -6.364293000      1.406307000     -2.932770000
C       -3.544335000      3.204935000     -2.028815000
H       -2.530408000      2.999763000     -1.680077000
H       -4.041371000      3.843397000     -1.288337000
H       -3.481158000      3.764392000     -2.971248000
C       -3.680026000      1.047924000     -3.336317000
H       -3.658673000      1.601166000     -4.284102000
H       -4.244915000      0.121763000     -3.497119000
H       -2.655203000      0.788379000     -3.070525000
C       -7.025622000     -0.132502000      1.641121000
C       -8.226674000      0.342693000      0.812266000
H       -8.213296000      1.428872000      0.662321000
H       -9.157719000      0.093006000      1.334203000
H       -8.258549000     -0.140625000     -0.171638000
C       -7.079188000      0.569042000      3.011941000
H       -6.270067000      0.235442000      3.670972000
H       -8.029903000      0.356161000      3.517079000
H       -6.988281000      1.655235000      2.894615000
C       -7.152696000     -1.655827000      1.840088000
H       -6.346940000     -2.051426000      2.468788000
H       -7.113204000     -2.176835000      0.875812000
H       -8.105091000     -1.904447000      2.325296000
C       -1.719313000     -2.203218000      1.406800000
C       -2.833349000     -3.076143000      1.202613000
H       -3.859263000     -2.762462000      1.066934000
C       -2.333417000     -4.410178000      1.143134000
H       -2.923143000     -5.296042000      0.943673000
C       -0.918184000     -4.362075000      1.305193000
H       -0.239329000     -5.203661000      1.253524000
C       -0.534386000     -3.000069000      1.463898000
H        0.473708000     -2.632921000      1.573053000
C       -0.476540000     -2.371198000     -1.839805000
C       -1.875193000     -2.098374000     -1.953397000
H       -2.319258000     -1.116859000     -1.899879000
C       -2.548599000     -3.346209000     -2.073386000
H       -3.621755000     -3.479704000     -2.120051000
C       -1.573506000     -4.386540000     -2.030748000
H       -1.776577000     -5.450048000     -2.038611000
C       -0.287540000     -3.787937000     -1.888996000
H        0.655846000     -4.303987000     -1.776654000
C        2.027975000     -1.080727000      0.570572000
C        1.980953000     -1.694875000     -0.700956000
C        2.845849000     -2.733006000     -1.055329000
H        2.787740000     -3.126510000     -2.064434000
C        3.749222000     -3.244795000     -0.128806000
C        3.764541000     -2.648378000      1.144845000
H        4.470853000     -3.036445000      1.870092000
C        2.960650000     -1.576615000      1.528122000
C        3.065949000     -0.940563000      2.920643000
C        3.439409000      0.547533000      2.777974000
H        3.521114000      1.007610000      3.771742000
H        2.684712000      1.085674000      2.204177000
H        4.401579000      0.666695000      2.266914000
C        1.721493000     -1.063983000      3.664168000
H        1.441306000     -2.115826000      3.796251000
H        0.921049000     -0.555580000      3.123094000
H        1.802338000     -0.610032000      4.659910000
C        4.142397000     -1.616177000      3.782004000
H        5.139794000     -1.532896000      3.332267000
H        3.926746000     -2.677282000      3.958344000
H        4.182582000     -1.123186000      4.759970000
C        4.715314000     -4.389968000     -0.444699000
C        4.535942000     -4.920068000     -1.873138000
H        5.236809000     -5.742192000     -2.055141000
H        4.734114000     -4.145648000     -2.623096000
H        3.523427000     -5.306917000     -2.037470000
C        6.165923000     -3.891327000     -0.295939000
H        6.367798000     -3.528500000      0.717895000
H        6.365389000     -3.068442000     -0.993347000
H        6.877647000     -4.699310000     -0.509277000
C        4.468950000     -5.554253000      0.534191000
H        5.150939000     -6.387345000      0.321287000
H        3.439730000     -5.921815000      0.446171000
H        4.627331000     -5.252470000      1.575118000
C       -1.835092000      3.463627000      1.234033000
H       -1.599352000      4.242299000      0.493151000
H        4.615417000     -0.590068000     -0.442044000
H        6.197042000     -0.299640000     -1.230469000
H        6.097688000     -0.594224000      0.525328000
H       -2.821031000      3.046168000      0.990121000
H       -1.899957000      3.934264000      2.226058000
C        2.349754000      1.907767000     -3.823391000
C        1.009112000      2.611300000     -4.063415000
C       -0.091997000      2.070048000     -3.154317000
C        3.136765000      2.523344000     -2.656105000
C        3.918166000      1.479878000     -1.873287000
C        4.758116000      2.086775000     -0.775107000
H        2.148353000      0.846420000     -3.621191000
H        1.121341000      3.693450000     -3.909342000
H       -0.317910000      1.033122000     -3.452555000
H        2.443322000      3.009424000     -1.968113000
H        4.557918000      0.878446000     -2.534169000
H        2.962111000      1.929541000     -4.734347000
H        0.675229000      2.472017000     -5.100802000
H       -1.015729000      2.648756000     -3.288985000
H        3.818708000      3.301248000     -3.018872000
H        3.218782000      0.769635000     -1.410177000
O        0.283709000      2.092600000     -1.805252000
O        4.779528000      3.270845000     -0.520216000
C        1.915901000      6.043697000      2.949409000
C        0.798056000      6.233982000      1.922834000
C        1.197099000      5.912944000      0.489535000
C        2.467917000      4.620009000      3.025325000
C        3.072440000      4.120851000      1.700421000
C        2.011401000      3.649385000      0.748204000
H        2.742679000      6.731449000      2.705793000
H       -0.068923000      5.616028000      2.179921000
H        2.189287000      6.315357000      0.237994000
H        1.689727000      3.922481000      3.358628000
H        3.729710000      3.267528000      1.865000000
H        1.546603000      6.341537000      3.940183000
H        0.460460000      7.278529000      1.945212000
H        0.472794000      6.326853000     -0.218920000
H        3.258881000      4.585880000      3.781703000
H        3.682160000      4.901113000      1.227667000
O        1.162406000      4.503456000      0.197224000
O        1.865218000      2.457299000      0.496049000
Zr      -0.093668000      1.223768000     -0.085424000
138
TS3bred  E = -3593.7802859 Imaginary frequency =205.60i
Fe      -1.170387000     -3.089207000     -1.385178000
S       -1.398973000     -1.174443000      1.438539000
S        1.102908000     -0.522355000     -1.557340000
O        5.819622000      0.266837000      0.362922000
O       -0.945072000      1.418130000      2.327590000
O       -1.778332000      1.166429000     -0.393261000
O        1.665324000      0.385718000      1.100803000
C        5.966793000     -0.967966000     -0.330763000
C       -2.934753000      0.682540000      0.073586000
C       -4.168368000      1.259443000     -0.313306000
C       -5.339826000      0.707182000      0.214539000
H       -6.283043000      1.145586000     -0.082305000
C       -5.363976000     -0.365533000      1.113582000
C       -4.134116000     -0.906079000      1.489361000
H       -4.081697000     -1.731622000      2.193822000
C       -2.942531000     -0.416265000      0.961592000
C       -4.203488000      2.459574000     -1.270716000
C       -5.639155000      2.914465000     -1.573245000
H       -5.610228000      3.765349000     -2.263711000
H       -6.166049000      3.243661000     -0.669659000
H       -6.230036000      2.123650000     -2.051043000
C       -3.458523000      3.651861000     -0.638899000
H       -2.405989000      3.429151000     -0.463438000
H       -3.914808000      3.930039000      0.318583000
H       -3.512127000      4.523598000     -1.304561000
C       -3.542853000      2.083899000     -2.611871000
H       -3.590856000      2.932665000     -3.306353000
H       -4.062278000      1.236940000     -3.076390000
H       -2.494574000      1.815076000     -2.473369000
C       -6.658528000     -0.954881000      1.682936000
C       -7.908239000     -0.231978000      1.163446000
H       -7.909859000      0.828086000      1.443168000
H       -8.805927000     -0.689220000      1.595443000
H       -7.994513000     -0.300778000      0.072576000
C       -6.642158000     -0.843185000      3.219263000
H       -5.795782000     -1.382796000      3.657504000
H       -7.561992000     -1.263467000      3.645211000
H       -6.567055000      0.204987000      3.530532000
C       -6.758204000     -2.438523000      1.277840000
H       -5.912958000     -3.021279000      1.660452000
H       -6.770537000     -2.541512000      0.186175000
H       -7.678106000     -2.886625000      1.674241000
C       -1.504324000     -2.726966000      0.584728000
C       -2.637987000     -3.368319000     -0.009119000
H       -3.626595000     -2.940428000     -0.100592000
C       -2.203289000     -4.625050000     -0.526695000
H       -2.816164000     -5.323246000     -1.082705000
C       -0.810915000     -4.760886000     -0.253035000
H       -0.175842000     -5.582571000     -0.558768000
C       -0.379102000     -3.594879000      0.441078000
H        0.626960000     -3.378475000      0.769307000
C       -0.048180000     -1.665744000     -2.263550000
C       -1.437197000     -1.338793000     -2.386608000
H       -1.902095000     -0.466295000     -1.952972000
C       -2.071701000     -2.399039000     -3.090510000
H       -3.133578000     -2.477789000     -3.284775000
C       -1.084554000     -3.375030000     -3.415047000
H       -1.263073000     -4.323741000     -3.905144000
C        0.171538000     -2.921451000     -2.922289000
H        1.106663000     -3.455327000     -3.003966000
C        2.207139000     -0.813128000      0.895910000
C        2.061855000     -1.427442000     -0.363427000
C        2.641441000     -2.664527000     -0.645540000
H        2.531206000     -3.076549000     -1.637607000
C        3.308709000     -3.371846000      0.349317000
C        3.429376000     -2.755440000      1.606653000
H        3.956631000     -3.295339000      2.384491000
C        2.916957000     -1.495454000      1.917333000
C        3.057667000     -0.878456000      3.313442000
C        3.771852000      0.483879000      3.218898000
H        3.881101000      0.912428000      4.223289000
H        3.213568000      1.190560000      2.603892000
H        4.768040000      0.376107000      2.778320000
C        1.657494000     -0.705961000      3.937789000
H        1.139356000     -1.670677000      4.000980000
H        1.029722000     -0.020578000      3.365362000
H        1.753540000     -0.305200000      4.954954000
C        3.881773000     -1.773240000      4.251052000
H        4.899488000     -1.933596000      3.874317000
H        3.409946000     -2.750198000      4.414222000
H        3.967149000     -1.285390000      5.228440000
C        3.879247000     -4.774008000      0.122622000
C        3.590025000     -5.291503000     -1.292906000
H        3.997232000     -6.302235000     -1.409690000
H        4.052817000     -4.660010000     -2.060978000
H        2.511995000     -5.341750000     -1.490167000
C        5.404677000     -4.755234000      0.331450000
H        5.671333000     -4.406214000      1.334899000
H        5.887006000     -4.090160000     -0.394513000
H        5.824997000     -5.760507000      0.203199000
C        3.232701000     -5.748652000      1.126112000
H        3.613144000     -6.766315000      0.972944000
H        2.143623000     -5.765913000      1.002027000
H        3.444217000     -5.466705000      2.162787000
C       -1.852055000      2.240119000      3.005055000
H       -1.512782000      3.284518000      2.982234000
H        5.007096000     -1.479978000     -0.442531000
H        6.436584000     -0.830921000     -1.312342000
H        6.619124000     -1.578567000      0.295677000
H       -2.843643000      2.178892000      2.533244000
H       -1.939677000      1.911699000      4.048489000
C        2.772544000      2.142401000     -3.175225000
C        1.586501000      3.116949000     -3.237430000
C        0.378181000      2.752641000     -2.365331000
C        3.504652000      2.213496000     -1.835615000
C        4.498459000      1.097352000     -1.552924000
C        5.063321000      1.262485000     -0.151163000
H        2.405694000      1.123975000     -3.351314000
H        1.935152000      4.126986000     -2.976263000
H       -0.033653000      1.789450000     -2.702045000
H        2.764875000      2.187027000     -1.037470000
H        5.332980000      1.085455000     -2.270096000
H        3.467705000      2.367740000     -3.996868000
H        1.219317000      3.183156000     -4.271513000
H       -0.422651000      3.496469000     -2.508961000
H        4.015885000      3.179099000     -1.741757000
H        4.007952000      0.120261000     -1.640211000
O        0.676449000      2.665811000     -0.994609000
O        4.888460000      2.251472000      0.523605000
C        1.957616000      7.188490000      0.062033000
C        0.490486000      7.263798000     -0.368054000
C       -0.008520000      6.050201000     -1.141338000
C        2.323628000      5.954574000      0.891123000
C        2.108602000      4.633106000      0.132846000
C        0.673620000      4.184021000      0.229090000
H        2.590643000      7.202720000     -0.837855000
H       -0.161377000      7.389460000      0.506436000
H        0.695322000      5.740946000     -1.922930000
H        1.758288000      5.937103000      1.832052000
H        2.719635000      3.831795000      0.552539000
H        2.207538000      8.095329000      0.627230000
H        0.344367000      8.149591000     -1.000547000
H       -0.969395000      6.258858000     -1.617303000
H        3.382461000      6.013857000      1.167393000
H        2.408989000      4.747116000     -0.910989000
O       -0.300712000      4.947310000     -0.268075000
O        0.321068000      3.458362000      1.220920000
Zr      -0.011740000      1.415058000      0.605807000
138
6bred  E = -3593.7876409
Fe      -1.170910000     -3.027111000     -1.344047000
S       -1.421727000     -1.151707000      1.510883000
S        1.103747000     -0.463054000     -1.530309000
O        5.925729000      0.139262000      0.395884000
O       -0.878980000      1.483446000      2.418743000
O       -1.788614000      1.202998000     -0.305867000
O        1.693678000      0.418184000      1.132147000
C        6.091541000     -1.079324000     -0.320844000
C       -2.949741000      0.710847000      0.141692000
C       -4.181128000      1.283528000     -0.257531000
C       -5.356030000      0.713651000      0.243016000
H       -6.297707000      1.147019000     -0.065770000
C       -5.386525000     -0.368455000      1.130692000
C       -4.158634000     -0.899396000      1.525434000
H       -4.110564000     -1.729691000      2.224608000
C       -2.962676000     -0.394895000      1.020854000
C       -4.210182000      2.512923000     -1.176481000
C       -5.644304000      2.933847000     -1.531393000
H       -5.610125000      3.805258000     -2.195375000
H       -6.221177000      3.222747000     -0.644856000
H       -6.188877000      2.139612000     -2.056677000
C       -3.536030000      3.697157000     -0.456287000
H       -2.490313000      3.496210000     -0.222707000
H       -4.062953000      3.927683000      0.477513000
H       -3.566201000      4.591690000     -1.091793000
C       -3.475654000      2.217201000     -2.499295000
H       -3.531494000      3.090677000     -3.161500000
H       -3.937083000      1.368615000     -3.019256000
H       -2.423917000      1.986858000     -2.324183000
C       -6.685842000     -0.976289000      1.668936000
C       -7.932408000     -0.260875000      1.131800000
H       -7.950779000      0.796113000      1.422252000
H       -8.833637000     -0.731747000      1.541118000
H       -7.996265000     -0.319190000      0.038790000
C       -6.700729000     -0.879714000      3.206262000
H       -5.857858000     -1.415317000      3.656055000
H       -7.624473000     -1.313397000      3.609591000
H       -6.642599000      0.165943000      3.529282000
C       -6.762117000     -2.456784000      1.247492000
H       -5.919109000     -3.034924000      1.642007000
H       -6.751268000     -2.549179000      0.154839000
H       -7.685293000     -2.917897000      1.620561000
C       -1.500159000     -2.691527000      0.632655000
C       -2.625586000     -3.345960000      0.037906000
H       -3.622006000     -2.934590000     -0.044145000
C       -2.171622000     -4.589245000     -0.495145000
H       -2.774989000     -5.292143000     -1.055572000
C       -0.775758000     -4.703379000     -0.230104000
H       -0.128327000     -5.510852000     -0.547375000
C       -0.360436000     -3.537128000      0.473490000
H        0.642793000     -3.307433000      0.801154000
C       -0.066240000     -1.593616000     -2.226806000
C       -1.457437000     -1.265858000     -2.321904000
H       -1.915735000     -0.397501000     -1.873561000
C       -2.103099000     -2.319052000     -3.025947000
H       -3.168238000     -2.396367000     -3.201978000
C       -1.121337000     -3.290647000     -3.378475000
H       -1.307982000     -4.234133000     -3.875515000
C        0.143003000     -2.841541000     -2.903490000
H        1.077291000     -3.372665000     -3.009139000
C        2.228008000     -0.781899000      0.911446000
C        2.073746000     -1.380135000     -0.354275000
C        2.643354000     -2.616586000     -0.657888000
H        2.523556000     -3.014774000     -1.654539000
C        3.306442000     -3.343963000      0.325200000
C        3.437405000     -2.744413000      1.589728000
H        3.961627000     -3.299740000      2.358603000
C        2.937843000     -1.484022000      1.919947000
C        3.089414000     -0.890508000      3.325058000
C        3.813771000      0.467264000      3.248782000
H        3.924975000      0.881675000      4.258819000
H        3.262124000      1.186239000      2.642116000
H        4.809788000      0.357176000      2.808534000
C        1.693371000     -0.717404000      3.958168000
H        1.164629000     -1.677491000      4.001986000
H        1.071652000     -0.011741000      3.404256000
H        1.797058000     -0.340311000      4.983489000
C        3.910295000     -1.806552000      4.244848000
H        4.924587000     -1.969965000      3.860400000
H        3.430683000     -2.781603000      4.396655000
H        4.005167000     -1.333648000      5.228625000
C        3.851042000     -4.753971000      0.081976000
C        3.547873000     -5.250767000     -1.338015000
H        3.936758000     -6.267132000     -1.467387000
H        4.019209000     -4.619104000     -2.100792000
H        2.468485000     -5.279799000     -1.532037000
C        5.376840000     -4.770357000      0.287403000
H        5.654172000     -4.426036000      1.289556000
H        5.873892000     -4.119260000     -0.441070000
H        5.772521000     -5.785603000      0.159936000
C        3.187287000     -5.725642000      1.077380000
H        3.543534000     -6.749743000      0.909853000
H        2.097501000     -5.716504000      0.959672000
H        3.410888000     -5.461218000      2.116115000
C       -1.778383000      2.353855000      3.052645000
H       -1.464012000      3.395669000      2.906229000
H        5.138916000     -1.602070000     -0.444468000
H        6.561896000     -0.917546000     -1.298441000
H        6.751132000     -1.692881000      0.295117000
H       -2.785511000      2.223663000      2.632333000
H       -1.811000000      2.129635000      4.125845000
C        2.933787000      2.075555000     -3.150590000
C        1.799872000      3.102543000     -3.282073000
C        0.533736000      2.812171000     -2.477906000
C        3.586592000      2.090403000     -1.770565000
C        4.604470000      0.990021000     -1.512312000
C        5.166811000      1.138932000     -0.107199000
H        2.540060000      1.075812000     -3.371935000
H        2.175368000      4.103052000     -3.030372000
H        0.125822000      1.834570000     -2.750787000
H        2.819204000      1.996225000     -1.002152000
H        5.439310000      1.021163000     -2.228593000
H        3.690873000      2.288145000     -3.919025000
H        1.480701000      3.157430000     -4.332631000
H       -0.243700000      3.556678000     -2.678547000
H        4.061768000      3.062114000     -1.597035000
H        4.137593000      0.004336000     -1.626632000
O        0.729531000      2.753488000     -1.060924000
O        4.987724000      2.119726000      0.576546000
C        1.673229000      7.141026000      0.128302000
C        0.253170000      7.160167000     -0.437683000
C       -0.060699000      6.010092000     -1.387640000
C        2.057006000      5.841634000      0.839166000
C        2.042904000      4.613545000     -0.077119000
C        0.655310000      3.992392000     -0.194605000
H        2.384638000      7.315491000     -0.693619000
H       -0.484327000      7.122142000      0.374532000
H        0.743510000      5.870949000     -2.124823000
H        1.390718000      5.653865000      1.690121000
H        2.683854000      3.828304000      0.331405000
H        1.792898000      7.984851000      0.820242000
H        0.088939000      8.104491000     -0.975056000
H       -0.979766000      6.219188000     -1.943953000
H        3.067086000      5.951373000      1.251319000
H        2.445979000      4.865889000     -1.063542000
O       -0.350472000      4.795657000     -0.699714000
O        0.257520000      3.443566000      0.971550000
Zr      -0.014930000      1.423087000      0.676239000
138
7bred  E = -3593.7675924
Fe      -1.026799000     -2.887859000     -1.397185000
S       -1.609553000     -1.157115000      1.494150000
S        0.947184000     -0.080427000     -1.404714000
O        9.962409000      4.874377000      2.787951000
O       -1.377499000      1.529872000      2.505150000
O       -2.179650000      1.218166000     -0.240704000
O        1.270533000      0.706900000      1.354434000
C       10.445446000      4.639127000      1.472389000
C       -3.293666000      0.580982000      0.146948000
C       -4.573145000      1.048532000     -0.239318000
C       -5.688871000      0.313075000      0.172643000
H       -6.664758000      0.663103000     -0.135778000
C       -5.620537000     -0.829772000      0.977549000
C       -4.352337000     -1.236994000      1.390153000
H       -4.229972000     -2.095838000      2.044287000
C       -3.207268000     -0.568824000      0.963195000
C       -4.724085000      2.365984000     -1.011275000
C       -6.184499000      2.657405000     -1.388534000
H       -6.231587000      3.601920000     -1.942748000
H       -6.827123000      2.765663000     -0.507016000
H       -6.605648000      1.874955000     -2.031509000
C       -4.239926000      3.510961000     -0.098419000
H       -3.205845000      3.368675000      0.223396000
H       -4.866963000      3.571490000      0.799041000
H       -4.305529000      4.472531000     -0.623291000
C       -3.912091000      2.338873000     -2.320627000
H       -4.033431000      3.288256000     -2.857495000
H       -4.263120000      1.532021000     -2.975506000
H       -2.850427000      2.185806000     -2.127437000
C       -6.855257000     -1.621584000      1.419661000
C       -8.158144000     -1.028547000      0.867445000
H       -8.320756000     -0.003926000      1.221921000
H       -9.009629000     -1.632270000      1.201922000
H       -8.168767000     -1.020011000     -0.228905000
C       -6.940852000     -1.624208000      2.957741000
H       -6.056376000     -2.081630000      3.413944000
H       -7.819019000     -2.190473000      3.292624000
H       -7.024292000     -0.601581000      3.342947000
C       -6.732962000     -3.071021000      0.910439000
H       -5.841926000     -3.567868000      1.310087000
H       -6.667986000     -3.092843000     -0.183994000
H       -7.606705000     -3.661723000      1.213050000
C       -1.468374000     -2.665511000      0.570723000
C       -2.484494000     -3.427034000     -0.090504000
H       -3.518978000     -3.134260000     -0.203297000
C       -1.864649000     -4.587767000     -0.642035000
H       -2.357484000     -5.336352000     -1.249432000
C       -0.476446000     -4.545398000     -0.321336000
H        0.275376000     -5.257194000     -0.637368000
C       -0.230237000     -3.364594000      0.435092000
H        0.725957000     -3.031000000      0.811156000
C       -0.057988000     -1.309690000     -2.185837000
C       -1.471627000     -1.138286000     -2.338432000
H       -2.046590000     -0.340807000     -1.891325000
C       -1.959795000     -2.234991000     -3.101013000
H       -2.999830000     -2.427208000     -3.331153000
C       -0.857813000     -3.076877000     -3.432238000
H       -0.912933000     -4.019280000     -3.962240000
C        0.323869000     -2.503542000     -2.883507000
H        1.316641000     -2.923261000     -2.950181000
C        1.964743000     -0.398819000      1.094146000
C        1.963930000     -0.927320000     -0.210694000
C        2.722771000     -2.048360000     -0.543572000
H        2.726388000     -2.388415000     -1.569181000
C        3.428276000     -2.737075000      0.437441000
C        3.398067000     -2.213417000      1.741164000
H        3.952012000     -2.740225000      2.509629000
C        2.707412000     -1.058089000      2.105713000
C        2.710902000     -0.518194000      3.540998000
C        3.266510000      0.921215000      3.555082000
H        3.283380000      1.304851000      4.582724000
H        2.651606000      1.589805000      2.949282000
H        4.292992000      0.942800000      3.168356000
C        1.276270000     -0.535137000      4.107571000
H        0.865234000     -1.551542000      4.084253000
H        0.602510000      0.117401000      3.549386000
H        1.285800000     -0.197457000      5.151738000
C        3.591028000     -1.368244000      4.469095000
H        4.636677000     -1.391308000      4.138385000
H        3.227817000     -2.400077000      4.549188000
H        3.574250000     -0.937154000      5.476341000
C        4.191354000     -4.032917000      0.150055000
C        4.060882000     -4.465602000     -1.316500000
H        4.606861000     -5.402151000     -1.477488000
H        4.479674000     -3.718543000     -2.001340000
H        3.013442000     -4.640462000     -1.592659000
C        5.685069000     -3.839366000      0.469919000
H        5.841567000     -3.565898000      1.519007000
H        6.114571000     -3.044526000     -0.150673000
H        6.243297000     -4.764475000      0.278862000
C        3.616897000     -5.160081000      1.030301000
H        4.136433000     -6.105815000      0.831378000
H        2.549227000     -5.304470000      0.827506000
H        3.724747000     -4.939394000      2.097452000
C       -2.363936000      2.282294000      3.159094000
H       -2.175795000      3.355452000      3.022128000
H       10.127689000      3.663179000      1.085842000
H       10.135021000      5.424524000      0.772655000
H       11.534098000      4.648890000      1.552790000
H       -3.353753000      2.037368000      2.749436000
H       -2.355848000      2.046804000      4.230315000
C        5.238081000      4.651099000      1.171549000
C        3.779203000      4.701138000      1.620311000
C        2.810777000      4.491227000      0.469527000
C        6.212097000      4.825738000      2.335266000
C        7.668434000      4.750018000      1.890842000
C        8.631104000      4.934390000      3.049125000
H        5.432139000      3.689231000      0.672943000
H        3.589607000      3.918987000      2.365821000
H        3.031841000      3.537262000     -0.028473000
H        6.029575000      4.057685000      3.096355000
H        7.877355000      5.513515000      1.127582000
H        5.422534000      5.430068000      0.415833000
H        3.560422000      5.660628000      2.105906000
H        2.912754000      5.299475000     -0.275152000
H        6.038791000      5.786332000      2.834712000
H        7.870423000      3.785212000      1.404147000
O        1.506110000      4.458131000      1.018797000
O        8.277817000      5.132875000      4.184911000
C       -0.687381000      4.541460000     -2.991671000
C        0.054178000      3.204275000     -2.980122000
C        1.224756000      3.166888000     -2.013933000
C       -1.170149000      5.024183000     -1.620878000
C       -0.058704000      5.354820000     -0.618471000
C        0.418020000      4.152959000      0.190980000
H       -0.029190000      5.307786000     -3.428926000
H       -0.626373000      2.386474000     -2.707619000
H        1.832681000      4.075628000     -2.082260000
H       -1.827898000      4.272639000     -1.173477000
H       -0.424343000      6.051342000      0.142453000
H       -1.551820000      4.458693000     -3.662729000
H        0.426797000      2.979822000     -3.988600000
H        1.875904000      2.313133000     -2.209806000
H       -1.784999000      5.920251000     -1.769630000
H        0.788085000      5.848094000     -1.112428000
O        0.776342000      3.001670000     -0.661025000
O       -0.552988000      3.636910000      0.973447000
Zr      -0.462606000      1.585177000      0.793166000
138
TS4bred E = -3593.7605294 Imaginary frequency =207.98i
Fe      -0.812888000     -2.686430000     -1.150192000
S       -1.474699000     -0.774783000      1.620158000
S        1.291628000      0.034596000     -1.238077000
O        4.881793000      3.508060000      6.251818000
O       -1.364828000      1.960303000      2.423129000
O       -2.013405000      1.464750000     -0.280501000
O        1.343121000      0.890457000      1.519793000
C        5.920232000      2.537919000      6.207543000
C       -3.134218000      0.868623000      0.148498000
C       -4.414017000      1.297106000     -0.286869000
C       -5.536383000      0.620780000      0.200588000
H       -6.508921000      0.949453000     -0.140312000
C       -5.479991000     -0.440963000      1.110456000
C       -4.213855000     -0.830944000      1.544014000
H       -4.095110000     -1.637968000      2.261786000
C       -3.066287000     -0.210152000      1.058169000
C       -4.554559000      2.477112000     -1.255213000
C       -6.018401000      2.779704000     -1.609210000
H       -6.052743000      3.629604000     -2.300826000
H       -6.609343000      3.050949000     -0.726351000
H       -6.505514000      1.932085000     -2.105933000
C       -3.973684000      3.743650000     -0.594219000
H       -2.937824000      3.596116000     -0.284080000
H       -4.558086000      4.009099000      0.294761000
H       -4.010186000      4.592001000     -1.289773000
C       -3.824916000      2.148352000     -2.572442000
H       -3.888086000      2.995185000     -3.267471000
H       -4.289235000      1.279255000     -3.053952000
H       -2.771775000      1.921293000     -2.401533000
C       -6.722391000     -1.169620000      1.631751000
C       -8.021985000     -0.598721000      1.049271000
H       -8.156966000      0.456418000      1.314742000
H       -8.880006000     -1.152160000      1.447998000
H       -8.051217000     -0.685912000     -0.043312000
C       -6.786361000     -1.043808000      3.165716000
H       -5.903864000     -1.478890000      3.646882000
H       -7.669827000     -1.563556000      3.557420000
H       -6.845604000      0.008550000      3.466023000
C       -6.633737000     -2.658223000      1.242690000
H       -5.743966000     -3.136151000      1.667275000
H       -6.587982000     -2.771566000      0.152970000
H       -7.512079000     -3.205819000      1.607041000
C       -1.341382000     -2.332203000      0.778082000
C       -2.358686000     -3.082430000      0.106120000
H       -3.372135000     -2.750272000     -0.070869000
C       -1.768503000     -4.299520000     -0.347604000
H       -2.265626000     -5.058319000     -0.938616000
C       -0.397541000     -4.301397000      0.042882000
H        0.334426000     -5.062674000     -0.194713000
C       -0.133162000     -3.092638000      0.746927000
H        0.817011000     -2.784573000      1.157177000
C        0.270321000     -1.202612000     -1.990150000
C       -1.126709000     -0.979786000     -2.212794000
H       -1.680880000     -0.136464000     -1.825110000
C       -1.634935000     -2.098338000     -2.929780000
H       -2.672254000     -2.258597000     -3.194316000
C       -0.560738000     -3.008429000     -3.158425000
H       -0.638674000     -3.978942000     -3.632027000
C        0.622481000     -2.455252000     -2.591385000
H        1.596656000     -2.921896000     -2.582872000
C        2.040488000     -0.229209000      1.359123000
C        2.162879000     -0.794095000      0.075137000
C        2.921598000     -1.943040000     -0.144751000
H        3.019489000     -2.313602000     -1.155879000
C        3.506580000     -2.617405000      0.922294000
C        3.363601000     -2.049213000      2.199869000
H        3.827996000     -2.561738000      3.034690000
C        2.669242000     -0.867717000      2.458201000
C        2.578083000     -0.258980000      3.862713000
C        3.197626000      1.151959000      3.835071000
H        3.177978000      1.597422000      4.837623000
H        2.657305000      1.813093000      3.154834000
H        4.241336000      1.091948000      3.501362000
C        1.109215000     -0.180425000      4.323157000
H        0.647878000     -1.175000000      4.313116000
H        0.513892000      0.478106000      3.689043000
H        1.062588000      0.206581000      5.348905000
C        3.352118000     -1.087731000      4.898227000
H        4.418477000     -1.164976000      4.650408000
H        2.946429000     -2.101407000      5.001512000
H        3.274248000     -0.603003000      5.878114000
C        4.260019000     -3.939525000      0.753350000
C        4.256790000     -4.422809000     -0.703044000
H        4.790062000     -5.377307000     -0.779016000
H        4.757924000     -3.711689000     -1.370452000
H        3.235572000     -4.582653000     -1.070832000
C        5.721692000     -3.766998000      1.206136000
H        5.785685000     -3.459496000      2.255649000
H        6.226916000     -3.004364000      0.602364000
H        6.272487000     -4.710085000      1.100083000
C        3.578028000     -5.021123000      1.613757000
H        4.090114000     -5.984529000      1.497229000
H        2.530765000     -5.149668000      1.316359000
H        3.590895000     -4.764244000      2.678230000
C       -2.346908000      2.786869000      2.977617000
H       -2.034756000      3.839225000      2.929175000
H        5.627898000      1.663541000      5.613993000
H        6.857877000      2.951470000      5.817480000
H        6.075320000      2.226745000      7.242581000
H       -3.294524000      2.668642000      2.432014000
H       -2.510384000      2.513713000      4.027590000
C        5.233978000      4.128496000      1.331222000
C        4.485659000      4.572761000      0.068092000
C        3.289672000      3.708569000     -0.300528000
C        4.519464000      4.460823000      2.641686000
C        5.290695000      3.957692000      3.857182000
C        4.521901000      4.203390000      5.142077000
H        5.411579000      3.043802000      1.273508000
H        4.158089000      5.616517000      0.172029000
H        3.574495000      2.654403000     -0.388577000
H        3.522896000      4.014622000      2.652110000
H        6.267285000      4.458668000      3.943264000
H        6.227672000      4.599087000      1.333828000
H        5.171788000      4.543609000     -0.789713000
H        2.859098000      4.011589000     -1.258979000
H        4.367511000      5.543130000      2.728526000
H        5.510525000      2.891259000      3.742972000
O        2.288075000      3.736998000      0.721723000
O        3.619407000      4.998332000      5.232481000
C       -0.535322000      5.614520000     -2.246635000
C       -0.813780000      4.151913000     -2.590517000
C        0.270639000      3.155885000     -2.212370000
C       -0.394866000      5.946588000     -0.754394000
C        0.967093000      5.609492000     -0.143910000
C        1.067128000      4.253732000      0.502026000
H        0.365746000      5.957428000     -2.778902000
H       -1.735373000      3.836220000     -2.095786000
H        1.233514000      3.439874000     -2.668055000
H       -1.179025000      5.446093000     -0.173924000
H        1.189131000      6.290729000      0.689856000
H       -1.364464000      6.212118000     -2.648481000
H       -0.991605000      4.066593000     -3.672146000
H        0.008786000      2.166412000     -2.615812000
H       -0.556960000      7.024000000     -0.629517000
H        1.767234000      5.750348000     -0.877451000
O        0.431223000      3.039284000     -0.821985000
O        0.205224000      3.897723000      1.371813000
Zr      -0.289882000      1.836915000      0.799488000
138
8bred   E = -3593.7780794
Fe      -2.062317000     -1.268434000     -1.254239000
S       -1.821017000     -0.422601000      2.100130000
S        0.805513000      0.677243000     -1.231729000
O       -6.828942000     14.338463000     -1.339571000
O        0.494362000      1.165508000      3.570590000
O       -1.110637000      2.249699000      1.096075000
O        1.394488000     -0.674206000      1.303399000
C       -7.858502000     13.833175000     -2.179498000
C       -2.415164000      2.147395000      1.346916000
C       -3.305440000      3.225877000      1.117501000
C       -4.662870000      3.014699000      1.381471000
H       -5.342213000      3.835931000      1.197595000
C       -5.196740000      1.819496000      1.878399000
C       -4.299199000      0.780237000      2.121392000
H       -4.639478000     -0.165470000      2.534294000
C       -2.946215000      0.930827000      1.833079000
C       -2.790664000      4.576190000      0.600004000
C       -3.917645000      5.609086000      0.455879000
H       -3.492276000      6.553024000      0.100527000
H       -4.416226000      5.811890000      1.411404000
H       -4.674683000      5.296425000     -0.273446000
C       -1.760515000      5.149477000      1.592817000
H       -0.892554000      4.494103000      1.687978000
H       -2.209270000      5.273991000      2.585459000
H       -1.421666000      6.136646000      1.253571000
C       -2.145398000      4.393338000     -0.787170000
H       -1.808740000      5.356083000     -1.189920000
H       -2.868404000      3.974481000     -1.497331000
H       -1.285403000      3.723501000     -0.734246000
C       -6.688939000      1.619640000      2.162209000
C       -7.521238000      2.859787000      1.810563000
H       -7.220647000      3.732140000      2.402538000
H       -8.579218000      2.666542000      2.021895000
H       -7.437383000      3.118082000      0.748276000
C       -6.889964000      1.312313000      3.658298000
H       -6.354810000      0.406127000      3.962550000
H       -7.953849000      1.161362000      3.880447000
H       -6.524001000      2.139830000      4.276579000
C       -7.210691000      0.437699000      1.321999000
H       -6.693618000     -0.496197000      1.569808000
H       -7.066678000      0.628912000      0.252023000
H       -8.281554000      0.279574000      1.501037000
C       -2.184712000     -1.523276000      0.756664000
C       -3.452848000     -1.778337000      0.146491000
H       -4.360377000     -1.216299000      0.317250000
C       -3.272922000     -2.842893000     -0.784494000
H       -4.032550000     -3.231924000     -1.450653000
C       -1.905311000     -3.243803000     -0.746292000
H       -1.440951000     -3.992149000     -1.375442000
C       -1.227961000     -2.430493000      0.205492000
H       -0.176128000     -2.457996000      0.442103000
C       -0.713518000      0.087923000     -1.934111000
C       -1.975816000      0.720681000     -1.713635000
H       -2.163804000      1.520323000     -1.014984000
C       -2.934444000      0.065667000     -2.536860000
H       -3.995608000      0.277820000     -2.555099000
C       -2.270246000     -0.966577000     -3.262259000
H       -2.739010000     -1.679670000     -3.928513000
C       -0.892865000     -0.955730000     -2.895056000
H       -0.130281000     -1.646968000     -3.225452000
C        1.955747000     -1.295514000      0.271738000
C        1.777328000     -0.801481000     -1.035735000
C        2.355471000     -1.421480000     -2.145580000
H        2.218371000     -0.964717000     -3.119704000
C        3.085523000     -2.595310000     -1.992577000
C        3.242064000     -3.086114000     -0.684566000
H        3.819680000     -3.994488000     -0.556180000
C        2.719313000     -2.478568000      0.455375000
C        2.955855000     -3.039805000      1.863880000
C        3.704320000     -1.992383000      2.713066000
H        3.890201000     -2.389095000      3.719256000
H        3.125758000     -1.071008000      2.807767000
H        4.672373000     -1.748779000      2.259595000
C        1.610203000     -3.386718000      2.532024000
H        1.065410000     -4.135239000      1.943917000
H        0.979339000     -2.501893000      2.640189000
H        1.785671000     -3.806208000      3.530619000
C        3.806077000     -4.318236000      1.838011000
H        4.799933000     -4.142588000      1.409065000
H        3.320717000     -5.123867000      1.273639000
H        3.950335000     -4.677075000      2.863399000
C        3.712494000     -3.348235000     -3.169542000
C        3.436865000     -2.656740000     -4.511140000
H        3.897607000     -3.228606000     -5.324639000
H        3.856068000     -1.644179000     -4.540775000
H        2.362472000     -2.591598000     -4.722172000
C        5.238574000     -3.431211000     -2.975692000
H        5.503374000     -3.959227000     -2.053284000
H        5.677987000     -2.428536000     -2.925023000
H        5.703105000     -3.968509000     -3.811963000
C        3.124293000     -4.770976000     -3.233121000
H        3.559674000     -5.329864000     -4.070934000
H        2.037386000     -4.735169000     -3.372852000
H        3.324757000     -5.335650000     -2.316182000
C        0.235460000      0.710909000      4.862558000
H       -0.101980000      1.542956000      5.494615000
H       -7.483618000     13.565657000     -3.174728000
H       -8.362150000     12.965723000     -1.736148000
H       -8.579983000     14.645975000     -2.281108000
H       -0.545639000     -0.062690000      4.853387000
H        1.145861000      0.283365000      5.303465000
C       -4.334306000     10.022828000     -1.673280000
C       -3.153649000      9.204512000     -1.144642000
C       -1.801006000      9.788266000     -1.525752000
C       -4.425500000     11.436342000     -1.096937000
C       -5.678482000     12.168598000     -1.564162000
C       -5.753852000     13.579343000     -1.009709000
H       -4.277690000     10.073758000     -2.770872000
H       -3.210010000      9.122570000     -0.051127000
H       -1.634228000     10.767276000     -1.070868000
H       -3.550834000     12.033597000     -1.377635000
H       -6.580218000     11.614464000     -1.267181000
H       -5.260951000      9.478195000     -1.443872000
H       -3.206855000      8.190217000     -1.553774000
H       -1.712284000      9.875813000     -2.614354000
H       -4.420274000     11.398692000     -0.000556000
H       -5.709175000     12.212440000     -2.662373000
O       -0.722474000      8.977377000     -1.025820000
O       -4.909119000     14.058859000     -0.294469000
C        2.350141000      5.173320000     -1.334040000
C        1.701693000      4.228785000     -0.324952000
C        2.666817000      3.225761000      0.290156000
C        1.338405000      6.087792000     -2.030328000
C        0.682708000      7.088183000     -1.083224000
C       -0.428237000      7.871001000     -1.737915000
H        3.123205000      5.778710000     -0.837744000
H        1.231590000      4.784117000      0.495508000
H        3.477919000      3.743962000      0.822452000
H        0.555210000      5.482492000     -2.502112000
H        1.412485000      7.786777000     -0.657509000
H        2.869055000      4.578397000     -2.098457000
H        0.898073000      3.665050000     -0.814796000
H        3.129668000      2.612283000     -0.498625000
H        1.829034000      6.637580000     -2.843376000
H        0.227946000      6.572154000     -0.227861000
O        1.995210000      2.389959000      1.192621000
O       -1.009310000      7.547181000     -2.752293000
Zr       0.552832000      1.164391000      1.634796000
138
2'bred   E = -3593.7879221
Fe       2.909825000     -2.742628000     -0.697503000
S        0.874708000     -0.803109000      1.280553000
S        2.725325000      0.375430000     -2.160164000
O       -0.131474000      1.936031000     -2.547419000
O       -0.965109000      1.397160000      0.893680000
O       -0.647139000     -0.426118000     -1.237255000
O        1.996588000      2.053831000      0.076149000
C       -0.283045000      1.344536000     -3.800006000
C       -1.211216000     -1.319935000     -0.437051000
C       -2.416752000     -1.972807000     -0.801823000
C       -2.973104000     -2.878816000      0.106094000
H       -3.891036000     -3.378442000     -0.175531000
C       -2.426864000     -3.166496000      1.363203000
C       -1.233474000     -2.523391000      1.696493000
H       -0.753445000     -2.700505000      2.655183000
C       -0.625227000     -1.638925000      0.810269000
C       -3.094502000     -1.655645000     -2.141566000
C       -4.358372000     -2.499360000     -2.362405000
H       -4.820225000     -2.222975000     -3.317135000
H       -5.109188000     -2.344320000     -1.578245000
H       -4.131858000     -3.571597000     -2.401013000
C       -3.496220000     -0.166278000     -2.173572000
H       -2.623065000      0.482524000     -2.082276000
H       -4.176189000      0.071075000     -1.348333000
H       -4.008481000      0.071521000     -3.114736000
C       -2.137171000     -1.960400000     -3.310073000
H       -2.634965000     -1.762658000     -4.268083000
H       -1.834455000     -3.014257000     -3.295387000
H       -1.242614000     -1.340548000     -3.255762000
C       -3.080053000     -4.129838000      2.358551000
C       -4.413577000     -4.687035000      1.842784000
H       -5.139288000     -3.887768000      1.648367000
H       -4.851390000     -5.356115000      2.592475000
H       -4.285381000     -5.264481000      0.919875000
C       -3.351913000     -3.390488000      3.682644000
H       -2.429295000     -3.015893000      4.138018000
H       -3.833507000     -4.058856000      4.407425000
H       -4.011640000     -2.530247000      3.518255000
C       -2.129980000     -5.313849000      2.620924000
H       -1.170548000     -4.976689000      3.028263000
H       -1.926278000     -5.858639000      1.691731000
H       -2.571747000     -6.014956000      3.340404000
C        2.081744000     -2.080474000      1.039863000
C        1.873148000     -3.487458000      0.887362000
H        0.910991000     -3.973085000      0.799532000
C        3.155746000     -4.106461000      0.798506000
H        3.336966000     -5.159809000      0.625357000
C        4.148215000     -3.087460000      0.896460000
H        5.218428000     -3.226769000      0.812746000
C        3.488818000     -1.834830000      1.051495000
H        3.961613000     -0.866329000      1.126972000
C        2.849443000     -1.395024000     -2.206305000
C        1.689133000     -2.231211000     -2.248735000
H        0.678903000     -1.874290000     -2.116191000
C        2.126518000     -3.576624000     -2.394999000
H        1.487354000     -4.450285000     -2.395513000
C        3.551225000     -3.578985000     -2.452919000
H        4.186054000     -4.454347000     -2.509008000
C        4.004035000     -2.232933000     -2.348994000
H        5.036190000     -1.916556000     -2.333914000
C        3.262301000      1.671621000      0.166337000
C        3.827450000      0.880411000     -0.852836000
C        5.170444000      0.507119000     -0.825113000
H        5.572422000     -0.047605000     -1.661528000
C        5.968657000      0.823901000      0.269261000
C        5.382839000      1.586212000      1.294392000
H        6.000528000      1.842339000      2.147700000
C        4.064398000      2.039330000      1.277867000
C        3.473273000      2.883010000      2.414472000
C        2.983540000      4.235388000      1.857511000
H        2.573882000      4.846432000      2.672563000
H        2.205012000      4.094982000      1.104485000
H        3.814244000      4.789050000      1.403147000
C        2.295357000      2.133712000      3.069222000
H        2.616439000      1.152174000      3.438016000
H        1.470840000      1.982297000      2.370577000
H        1.916450000      2.709628000      3.923675000
C        4.509964000      3.172460000      3.509933000
H        5.373644000      3.727001000      3.123045000
H        4.871870000      2.253386000      3.986982000
H        4.047895000      3.786656000      4.291384000
C        7.421685000      0.358680000      0.398510000
C        7.860299000     -0.502806000     -0.793150000
H        8.898948000     -0.825356000     -0.656486000
H        7.808929000      0.051080000     -1.737949000
H        7.242485000     -1.404750000     -0.885985000
C        8.354240000      1.581098000      0.483769000
H        8.110933000      2.215107000      1.343306000
H        8.269688000      2.196150000     -0.419394000
H        9.399508000      1.263202000      0.587555000
C        7.567374000     -0.490386000      1.676450000
H        8.598156000     -0.851263000      1.784024000
H        6.899896000     -1.359384000      1.641755000
H        7.319523000      0.081840000      2.576688000
C       -2.241228000      1.207780000      1.406558000
H       -2.999934000      1.175811000      0.613346000
H       -1.332697000      1.070131000     -3.980082000
H        0.031023000      2.045528000     -4.586725000
H        0.322628000      0.430426000     -3.899129000
H       -2.286994000      0.261894000      1.966504000
H       -2.501874000      2.025640000      2.095733000
C       -3.980476000      5.648261000      0.684642000
C       -4.336365000      4.204515000      0.336319000
C       -3.754333000      3.702570000     -0.972754000
C       -2.483350000      5.913866000      0.841652000
C       -1.662878000      5.615780000     -0.427859000
C       -1.387577000      4.148242000     -0.610882000
H       -4.376730000      6.312518000     -0.098228000
H       -4.023195000      3.517856000      1.131413000
H       -3.856381000      4.437409000     -1.781389000
H       -2.076625000      5.328250000      1.676978000
H       -0.684445000      6.097821000     -0.377829000
H       -4.492197000      5.930333000      1.613347000
H       -5.421668000      4.088744000      0.251437000
H       -4.256466000      2.785456000     -1.277827000
H       -2.328251000      6.968447000      1.098062000
H       -2.185772000      6.005399000     -1.311850000
O       -2.366563000      3.300436000     -0.875301000
O       -0.250004000      3.700568000     -0.492319000
Zr       0.225618000      1.392924000     -0.681763000
C       -7.562692000     -1.751780000      1.043369000
C       -6.558089000     -1.077084000      1.974971000
C       -5.378534000     -0.431410000      1.263157000
C       -8.225714000     -0.801410000      0.048162000
C       -7.240291000     -0.107082000     -0.906091000
C       -6.505573000      1.072600000     -0.306057000
H       -7.046973000     -2.548043000      0.485373000
H       -7.050811000     -0.312725000      2.590819000
H       -4.970517000     -1.079039000      0.478692000
H       -8.811442000     -0.041785000      0.583442000
H       -7.770086000      0.298669000     -1.770776000
H       -8.337566000     -2.246967000      1.642010000
H       -6.153529000     -1.825642000      2.668097000
H       -4.566724000     -0.243733000      1.966949000
H       -8.939940000     -1.367387000     -0.561844000
H       -6.512075000     -0.835358000     -1.283695000
O       -5.662494000      0.875261000      0.728885000
O       -6.649093000      2.202884000     -0.719987000
138
TS1'bred  E = -3593.7132384  Imaginary frequency =410.62i
Fe      -3.362545000      2.336679000     -1.034579000
S       -1.500994000      0.814550000      1.412779000
S       -2.397703000     -0.739315000     -2.319118000
O        0.581911000     -1.923318000     -2.008657000
O        0.647767000     -1.038193000      1.686993000
O        0.666998000      0.501231000     -0.647422000
O       -1.820956000     -2.214774000      0.145586000
C        1.130980000     -1.380942000     -3.155657000
C        0.824645000      1.568520000      0.120778000
C        1.910199000      2.465561000     -0.082171000
C        2.037163000      3.569307000      0.765455000
H        2.864732000      4.246954000      0.599605000
C        1.161655000      3.845939000      1.821099000
C        0.099882000      2.959983000      2.003592000
H       -0.617438000      3.112818000      2.805706000
C       -0.090841000      1.868936000      1.160303000
C        2.910316000      2.215850000     -1.217365000
C        4.012398000      3.283846000     -1.277139000
H        4.698764000      3.050047000     -2.101749000
H        4.597074000      3.325087000     -0.348033000
H        3.608822000      4.285308000     -1.466083000
C        3.594376000      0.854414000     -1.006550000
H        2.857989000      0.050785000     -0.952858000
H        4.168290000      0.851703000     -0.070207000
H        4.284228000      0.645564000     -1.837439000
C        2.178610000      2.226401000     -2.573011000
H        2.888427000      2.058128000     -3.394502000
H        1.690514000      3.194208000     -2.736963000
H        1.420402000      1.444017000     -2.608957000
C        1.315836000      5.053556000      2.750429000
C        2.539437000      5.910177000      2.398897000
H        3.471555000      5.338196000      2.482310000
H        2.608694000      6.759407000      3.088940000
H        2.473442000      6.314440000      1.381735000
C        1.472566000      4.567477000      4.203837000
H        0.605807000      3.983521000      4.530827000
H        1.579180000      5.419421000      4.887872000
H        2.359638000      3.931308000      4.305152000
C        0.061510000      5.942202000      2.641378000
H       -0.845830000      5.396606000      2.922194000
H       -0.069065000      6.300865000      1.613471000
H        0.144454000      6.815101000      3.301818000
C       -2.820342000      1.872258000      0.876393000
C       -2.839499000      3.290307000      0.682376000
H       -1.984263000      3.947422000      0.757360000
C       -4.162411000      3.658167000      0.291175000
H       -4.485448000      4.655517000      0.019496000
C       -4.955900000      2.474373000      0.244344000
H       -5.990751000      2.409163000     -0.066792000
C       -4.131776000      1.372419000      0.610282000
H       -4.428569000      0.334742000      0.646671000
C       -2.775199000      0.988698000     -2.440838000
C       -1.763880000      1.982461000     -2.248838000
H       -0.772099000      1.771993000     -1.876696000
C       -2.334330000      3.252661000     -2.543019000
H       -1.839022000      4.208982000     -2.431448000
C       -3.695936000      3.051752000     -2.920443000
H       -4.414127000      3.828649000     -3.151981000
C       -3.970892000      1.654816000     -2.867236000
H       -4.924259000      1.190058000     -3.073161000
C       -3.121800000     -2.045785000     -0.030986000
C       -3.604778000     -1.386294000     -1.181224000
C       -4.973363000     -1.231540000     -1.404081000
H       -5.292455000     -0.757450000     -2.322505000
C       -5.902288000     -1.647162000     -0.456430000
C       -5.405431000     -2.288490000      0.690579000
H       -6.122861000     -2.627159000      1.429435000
C       -4.052001000     -2.518591000      0.933719000
C       -3.563508000     -3.231423000      2.202220000
C       -2.753174000     -4.486981000      1.820253000
H       -2.429116000     -5.009782000      2.729880000
H       -1.866414000     -4.228143000      1.238441000
H       -3.368995000     -5.178916000      1.232391000
C       -2.685360000     -2.279738000      3.039046000
H       -3.235490000     -1.364751000      3.289559000
H       -1.772417000     -1.994168000      2.514758000
H       -2.396431000     -2.770299000      3.978089000
C       -4.734159000     -3.683033000      3.088849000
H       -5.400043000     -4.381761000      2.567352000
H       -5.331012000     -2.835028000      3.446830000
H       -4.339346000     -4.200275000      3.971073000
C       -7.407633000     -1.414595000     -0.610908000
C       -7.741365000     -0.629871000     -1.886688000
H       -8.823488000     -0.465484000     -1.950789000
H       -7.435659000     -1.171122000     -2.789798000
H       -7.253246000      0.352685000     -1.891149000
C       -8.139844000     -2.768121000     -0.665541000
H       -7.963635000     -3.357101000      0.241243000
H       -7.793713000     -3.360403000     -1.520353000
H       -9.223058000     -2.619731000     -0.764570000
C       -7.921621000     -0.600608000      0.592554000
H       -8.997136000     -0.404274000      0.494374000
H       -7.399830000      0.360969000      0.660276000
H       -7.764945000     -1.128932000      1.538888000
C        1.758780000     -0.585789000      2.377673000
H        2.487186000     -0.096316000      1.710344000
H        2.119410000     -0.931515000     -2.964063000
H        1.255529000     -2.157434000     -3.927368000
H        0.483241000     -0.592872000     -3.574554000
H        1.465714000      0.147617000      3.144015000
H        2.272610000     -1.420958000      2.884908000
C        5.075119000     -3.820021000      1.789542000
C        5.105203000     -2.423528000      1.160614000
C        4.843119000     -2.415801000     -0.323515000
C        3.686449000     -4.414850000      2.055659000
C        2.790061000     -4.694396000      0.835212000
C        2.030271000     -3.465938000      0.367425000
H        5.657399000     -4.509445000      1.159845000
H        4.358260000     -1.771070000      1.621385000
H        4.563158000     -3.328385000     -0.829003000
H        3.141510000     -3.763622000      2.751690000
H        2.049121000     -5.458034000      1.084373000
H        5.603254000     -3.771628000      2.750672000
H        6.079372000     -1.953970000      1.346511000
H        4.509925000     -1.503357000     -0.794933000
H        3.838471000     -5.363916000      2.585211000
H        3.390600000     -5.091977000      0.004403000
O        2.652497000     -2.409590000      0.053651000
O        0.768326000     -3.521127000      0.346634000
Zr       0.025652000     -1.457469000     -0.169112000
C        9.697243000      0.515660000     -0.729699000
C        8.450211000      1.196865000     -0.164071000
C        7.194301000      0.996636000     -0.992193000
C        9.591434000     -1.004004000     -0.863540000
C        8.474157000     -1.479740000     -1.814634000
C        7.115955000     -1.422305000     -1.183862000
H        9.920101000      0.944327000     -1.717535000
H        8.245205000      0.857213000      0.859604000
H        7.373397000      1.119455000     -2.066390000
H        9.450872000     -1.467472000      0.121863000
H        8.630751000     -2.517776000     -2.115167000
H       10.555287000      0.754723000     -0.090702000
H        8.624972000      2.278164000     -0.102463000
H        6.396846000      1.679147000     -0.699455000
H       10.537045000     -1.394966000     -1.254673000
H        8.468676000     -0.866923000     -2.726647000
O        6.584783000     -0.305726000     -0.770512000
O        6.477698000     -2.479089000     -1.008880000
138
3'bred  E = -3593.7196488
Fe      -3.377254000      2.305039000     -1.079338000
S       -1.590473000      0.854724000      1.470698000
S       -2.316239000     -0.758727000     -2.372221000
O        0.743315000     -1.989574000     -1.917233000
O        0.508415000     -1.065384000      1.844721000
O        0.678490000      0.468736000     -0.491669000
O       -1.740899000     -2.209125000      0.112155000
C        1.878647000     -2.160728000     -2.679103000
C        0.770566000      1.582669000      0.213919000
C        1.819738000      2.510116000     -0.036233000
C        1.897904000      3.665967000      0.744875000
H        2.699700000      4.365657000      0.545615000
C        0.998691000      3.967119000      1.773414000
C       -0.037069000      3.057179000      1.989484000
H       -0.773974000      3.234665000      2.768462000
C       -0.183106000      1.912417000      1.210020000
C        2.830807000      2.229969000     -1.154538000
C        3.861163000      3.357635000     -1.313735000
H        4.551714000      3.105267000     -2.130205000
H        4.453697000      3.508148000     -0.401022000
H        3.390507000      4.312968000     -1.572819000
C        3.600874000      0.939686000     -0.833844000
H        2.912454000      0.108061000     -0.672757000
H        4.211361000      1.058826000      0.071883000
H        4.263957000      0.686854000     -1.674107000
C        2.108066000      2.063263000     -2.506644000
H        2.839845000      1.918438000     -3.313694000
H        1.518226000      2.956944000     -2.740332000
H        1.439624000      1.200778000     -2.487275000
C        1.096105000      5.229543000      2.635362000
C        2.294712000      6.108178000      2.253286000
H        3.244426000      5.574176000      2.379686000
H        2.324883000      6.995601000      2.896602000
H        2.229846000      6.454058000      1.214713000
C        1.246803000      4.831076000      4.115805000
H        0.396559000      4.234221000      4.462150000
H        1.311384000      5.722936000      4.752731000
H        2.154471000      4.234591000      4.265107000
C       -0.186044000      6.066383000      2.459995000
H       -1.078079000      5.506542000      2.760862000
H       -0.314366000      6.360619000      1.411538000
H       -0.142437000      6.978125000      3.069937000
C       -2.904646000      1.878968000      0.865810000
C       -2.965611000      3.292406000      0.650423000
H       -2.138580000      3.981291000      0.752127000
C       -4.281054000      3.608425000      0.192329000
H       -4.625765000      4.590380000     -0.107831000
C       -5.029370000      2.396235000      0.124722000
H       -6.045345000      2.289790000     -0.233647000
C       -4.183236000      1.329731000      0.541633000
H       -4.441952000      0.281772000      0.575372000
C       -2.709235000      0.967914000     -2.472998000
C       -1.722236000      1.973047000     -2.225436000
H       -0.744020000      1.772517000     -1.816111000
C       -2.293860000      3.239642000     -2.533912000
H       -1.816015000      4.200976000     -2.391981000
C       -3.635370000      3.025567000     -2.972611000
H       -4.352548000      3.795940000     -3.228366000
C       -3.893953000      1.624583000     -2.942370000
H       -4.830336000      1.147759000     -3.194943000
C       -3.041644000     -2.069933000     -0.084183000
C       -3.521321000     -1.421594000     -1.243038000
C       -4.889451000     -1.290958000     -1.484216000
H       -5.202065000     -0.817856000     -2.405672000
C       -5.825125000     -1.724683000     -0.551717000
C       -5.332925000     -2.360999000      0.599695000
H       -6.054844000     -2.716918000      1.325937000
C       -3.979080000     -2.565585000      0.863551000
C       -3.503026000     -3.276948000      2.137672000
C       -2.655676000     -4.510719000      1.765921000
H       -2.343185000     -5.034108000      2.679409000
H       -1.759846000     -4.229846000      1.209745000
H       -3.242026000     -5.210915000      1.157693000
C       -2.668944000     -2.311512000      3.002463000
H       -3.251038000     -1.416344000      3.252806000
H       -1.753869000     -1.992145000      2.502410000
H       -2.385301000     -2.805609000      3.941586000
C       -4.682539000     -3.764342000      2.993681000
H       -5.320630000     -4.473181000      2.451273000
H       -5.306682000     -2.934158000      3.346992000
H       -4.294571000     -4.280908000      3.879457000
C       -7.331934000     -1.518410000     -0.727178000
C       -7.660365000     -0.729628000     -2.001883000
H       -8.744074000     -0.581955000     -2.080389000
H       -7.332840000     -1.259281000     -2.904225000
H       -7.187129000      0.260100000     -1.992616000
C       -8.038243000     -2.884599000     -0.803734000
H       -7.863951000     -3.477506000      0.100898000
H       -7.668181000     -3.463228000     -1.657925000
H       -9.122645000     -2.755833000     -0.917775000
C       -7.880097000     -0.724064000      0.474312000
H       -8.957433000     -0.546275000      0.360458000
H       -7.376744000      0.245860000      0.558867000
H       -7.728892000     -1.257681000      1.418571000
C        1.576136000     -0.601427000      2.593095000
H        2.292067000     -0.023488000      1.983019000
H        2.462511000     -3.041244000     -2.353256000
H        1.615390000     -2.310550000     -3.738367000
H        2.547549000     -1.282402000     -2.624527000
H        1.221160000      0.059923000      3.397997000
H        2.131284000     -1.433919000      3.060247000
C        5.196954000     -3.497926000      1.862973000
C        5.140378000     -2.148437000      1.137011000
C        4.963591000     -2.267458000     -0.366809000
C        3.842236000     -4.118645000      2.232451000
C        2.897420000     -4.537898000      1.090784000
C        1.975235000     -3.435944000      0.596583000
H        5.780700000     -4.213646000      1.263662000
H        4.300140000     -1.553908000      1.503556000
H        4.496651000     -3.187358000     -0.699176000
H        3.306409000     -3.431151000      2.898885000
H        2.252182000     -5.353842000      1.426836000
H        5.757962000     -3.363700000      2.796971000
H        6.051325000     -1.567821000      1.337720000
H        4.476947000     -1.416984000     -0.832848000
H        4.056656000     -5.013098000      2.831136000
H        3.472204000     -4.931412000      0.239514000
O        2.438647000     -2.295092000      0.285044000
O        0.738911000     -3.667666000      0.518254000
Zr       0.144346000     -1.518626000     -0.077823000
C        9.661051000      0.493145000     -0.880371000
C        8.440320000      1.254497000     -0.359772000
C        7.181941000      1.068886000     -1.184165000
C        9.504004000     -1.027866000     -0.917083000
C        8.377836000     -1.527084000     -1.848863000
C        7.027971000     -1.351541000     -1.242912000
H        9.901348000      0.851263000     -1.891691000
H        8.216934000      0.982747000      0.680046000
H        7.362928000      1.130489000     -2.262670000
H        9.340978000     -1.423772000      0.093692000
H        8.490237000     -2.590212000     -2.071642000
H       10.525859000      0.739961000     -0.254162000
H        8.658121000      2.329618000     -0.357127000
H        6.398857000      1.779118000     -0.919293000
H       10.435827000     -1.476576000     -1.277097000
H        8.406770000     -0.979928000     -2.801358000
O        6.530237000     -0.213544000     -0.910738000
O        6.342374000     -2.391106000     -1.008371000
138
TS1'box  E = -3593.522365 Imaginary frequency =425.98i
Fe       4.162614000      1.665460000      0.564452000
S        1.514761000      1.031176000     -1.716938000
S        2.884892000     -1.071326000      2.391330000
O       -0.746215000     -0.830606000      2.680276000
O       -1.387503000     -0.438628000     -0.816392000
O        0.177801000      1.124288000      0.896920000
O        1.292199000     -1.881315000      0.065379000
C       -1.454556000     -1.378091000      3.743722000
C        0.004572000      2.244965000      0.217236000
C       -0.762804000      3.323016000      0.735415000
C       -0.832446000      4.495690000     -0.023634000
H       -1.401675000      5.322348000      0.378931000
C       -0.223864000      4.672250000     -1.274208000
C        0.483365000      3.586573000     -1.788740000
H        0.952288000      3.639299000     -2.767890000
C        0.611309000      2.410639000     -1.051739000
C       -1.538694000      3.183091000      2.056697000
C       -2.180444000      4.513293000      2.483347000
H       -2.706597000      4.371952000      3.433871000
H       -2.917402000      4.874315000      1.756149000
H       -1.430708000      5.299062000      2.635417000
C       -2.674247000      2.157078000      1.865408000
H       -2.285808000      1.160700000      1.645488000
H       -3.340238000      2.461295000      1.049318000
H       -3.267653000      2.079205000      2.785266000
C       -0.630150000      2.715604000      3.211991000
H       -1.181101000      2.769924000      4.158888000
H        0.248605000      3.366416000      3.303775000
H       -0.306452000      1.682325000      3.074771000
C       -0.309351000      5.977093000     -2.073196000
C       -1.118845000      7.057328000     -1.343670000
H       -2.156344000      6.745110000     -1.176167000
H       -1.144125000      7.970730000     -1.948256000
H       -0.675377000      7.315513000     -0.374842000
C       -0.981931000      5.705040000     -3.432074000
H       -0.421784000      4.974705000     -4.026123000
H       -1.048541000      6.629171000     -4.018968000
H       -1.996323000      5.314649000     -3.291441000
C        1.114181000      6.520004000     -2.306456000
H        1.730784000      5.812961000     -2.873221000
H        1.615176000      6.718191000     -1.351248000
H        1.081571000      7.457758000     -2.874146000
C        3.155363000      1.487688000     -1.373570000
C        3.694441000      2.790876000     -1.108552000
H        3.115078000      3.704094000     -1.073526000
C        5.106718000      2.661365000     -0.940198000
H        5.797584000      3.472343000     -0.745824000
C        5.429779000      1.272491000     -1.015086000
H        6.408116000      0.830278000     -0.877700000
C        4.227984000      0.551490000     -1.258769000
H        4.133599000     -0.523820000     -1.330831000
C        3.607891000      0.534794000      2.265895000
C        2.833828000      1.730732000      2.249615000
H        1.758006000      1.746554000      2.123171000
C        3.720715000      2.836484000      2.267585000
H        3.432315000      3.877934000      2.200658000
C        5.056668000      2.338702000      2.314656000
H        5.959675000      2.936606000      2.313293000
C        4.995244000      0.914209000      2.295935000
H        5.837760000      0.237093000      2.315388000
C        2.557098000     -2.239025000     -0.056356000
C        3.498435000     -1.897656000      0.939174000
C        4.855732000     -2.200033000      0.801033000
H        5.525293000     -1.949149000      1.615220000
C        5.330950000     -2.815024000     -0.351517000
C        4.374259000     -3.198089000     -1.309495000
H        4.728974000     -3.724479000     -2.187705000
C        3.004187000     -2.964073000     -1.197268000
C        2.006038000     -3.483991000     -2.242263000
C        0.985956000     -4.413153000     -1.550820000
H        0.285270000     -4.809193000     -2.296984000
H        0.408066000     -3.890840000     -0.785499000
H        1.495356000     -5.263721000     -1.082426000
C        1.266770000     -2.318088000     -2.925164000
H        1.978084000     -1.624036000     -3.389738000
H        0.645782000     -1.759193000     -2.224650000
H        0.615376000     -2.707387000     -3.717575000
C        2.706854000     -4.296436000     -3.342003000
H        3.240001000     -5.164918000     -2.937345000
H        3.415112000     -3.688699000     -3.918545000
H        1.955468000     -4.672611000     -4.044898000
C        6.813713000     -3.111873000     -0.589842000
C        7.700483000     -2.548596000      0.528458000
H        8.753650000     -2.752993000      0.307030000
H        7.475963000     -3.005597000      1.499123000
H        7.588190000     -1.460322000      0.623855000
C        7.027711000     -4.635833000     -0.660412000
H        6.448872000     -5.087412000     -1.473236000
H        6.720103000     -5.114564000      0.275866000
H        8.085359000     -4.868119000     -0.834293000
C        7.255762000     -2.470236000     -1.919088000
H        8.318599000     -2.665956000     -2.104442000
H        7.109234000     -1.383245000     -1.897596000
H        6.693748000     -2.863416000     -2.772510000
C       -2.484162000      0.303568000     -1.245932000
H       -2.241074000      1.376397000     -1.281996000
H       -2.360192000     -0.789059000      3.946031000
H       -1.754439000     -2.414826000      3.526114000
H       -0.831892000     -1.381000000      4.650187000
H       -2.782715000     -0.014158000     -2.257082000
H       -3.340869000      0.167579000     -0.568306000
Zr      -0.314147000     -0.899606000      0.771451000
C       -5.155835000     -3.934400000     -0.970598000
C       -5.293793000     -2.422162000     -0.768116000
C       -5.480605000     -2.001187000      0.664948000
C       -3.759822000     -4.510316000     -0.707410000
C       -3.194161000     -4.300472000      0.709252000
C       -2.593639000     -2.916734000      0.879847000
H       -5.896472000     -4.449752000     -0.341359000
H       -4.415156000     -1.896648000     -1.151634000
H       -5.392005000     -2.711189000      1.471420000
H       -3.047136000     -4.098226000     -1.434669000
H       -2.398435000     -5.026088000      0.893702000
H       -5.425320000     -4.169122000     -2.008024000
H       -6.141237000     -2.039801000     -1.345960000
H       -5.364815000     -0.959243000      0.928768000
H       -3.801529000     -5.588513000     -0.900469000
H       -3.977695000     -4.465989000      1.459743000
O       -3.317530000     -1.898232000      1.035788000
O       -1.319834000     -2.850206000      0.814963000
C      -10.445205000      0.037254000     -1.356467000
C       -9.125319000      0.698663000     -1.760380000
C       -8.205182000      1.037891000     -0.600018000
C      -10.292809000     -1.300838000     -0.633536000
C       -9.502290000     -1.212804000      0.689054000
C       -8.021461000     -1.132294000      0.473153000
H      -11.009225000      0.728389000     -0.711683000
H       -8.570157000      0.070357000     -2.469685000
H       -8.742359000      1.481195000      0.246362000
H       -9.819294000     -2.042843000     -1.291590000
H       -9.673723000     -2.098390000      1.304823000
H      -11.057213000     -0.113256000     -2.254427000
H       -9.338477000      1.639194000     -2.283503000
H       -7.413752000      1.724566000     -0.904975000
H      -11.287431000     -1.694599000     -0.391308000
H       -9.828500000     -0.336957000      1.266095000
O       -7.451375000     -0.112592000     -0.119842000
O       -7.298631000     -2.075586000      0.841211000
138
2'box  E = -3593.5812786
Fe      -4.484526000      0.266986000     -1.054410000
S       -2.287318000      0.833163000      1.688277000
S       -1.796128000     -1.610767000     -2.306011000
O        1.403335000      0.037362000     -2.044226000
O        1.133564000      0.738064000      1.306961000
O       -0.702707000      1.446997000     -0.697294000
O       -0.518100000     -1.759476000      0.308687000
C        2.440214000     -0.042372000     -2.968908000
C       -1.097749000      2.554114000     -0.076090000
C       -0.732167000      3.842828000     -0.540881000
C       -1.249970000      4.946241000      0.147415000
H       -0.984652000      5.931140000     -0.210947000
C       -2.076530000      4.865863000      1.276084000
C       -2.384715000      3.588313000      1.743159000
H       -2.990184000      3.450479000      2.634869000
C       -1.919717000      2.460055000      1.071064000
C        0.255019000      4.026919000     -1.707586000
C        0.368764000      5.501071000     -2.129345000
H        1.062608000      5.582805000     -2.973007000
H        0.762064000      6.136277000     -1.327483000
H       -0.595940000      5.908816000     -2.454238000
C        1.654247000      3.562667000     -1.253703000
H        1.666662000      2.499289000     -1.003982000
H        1.988540000      4.130310000     -0.378115000
H        2.380282000      3.718761000     -2.061404000
C       -0.163024000      3.222008000     -2.954621000
H        0.483759000      3.489582000     -3.798749000
H       -1.195045000      3.457593000     -3.243499000
H       -0.067932000      2.147232000     -2.791275000
C       -2.627637000      6.098112000      2.001241000
C       -2.183458000      7.410783000      1.342555000
H       -1.093441000      7.526385000      1.357908000
H       -2.610230000      8.259154000      1.888595000
H       -2.524923000      7.482907000      0.303176000
C       -2.132058000      6.097235000      3.460007000
H       -2.461197000      5.204973000      4.003814000
H       -2.518659000      6.972713000      3.995180000
H       -1.037361000      6.128902000      3.498592000
C       -4.167903000      6.047231000      1.982317000
H       -4.552156000      5.154025000      2.488189000
H       -4.544554000      6.043797000      0.952338000
H       -4.587296000      6.921489000      2.494198000
C       -3.871278000      0.555300000      1.030761000
C       -4.830744000      1.514547000      0.564726000
H       -4.674918000      2.585223000      0.545852000
C       -6.012126000      0.809812000      0.181866000
H       -6.922928000      1.259444000     -0.193602000
C       -5.753744000     -0.586741000      0.326794000
H       -6.426516000     -1.395601000      0.072344000
C       -4.429634000     -0.743083000      0.824749000
H       -3.923254000     -1.681925000      1.007494000
C       -3.176820000     -0.524457000     -2.497313000
C       -3.048910000      0.896058000     -2.510934000
H       -2.145768000      1.421194000     -2.229660000
C       -4.316643000      1.455427000     -2.806917000
H       -4.551510000      2.512159000     -2.823535000
C       -5.242449000      0.390075000     -2.998715000
H       -6.300004000      0.494943000     -3.206817000
C       -4.549237000     -0.838094000     -2.796328000
H       -4.977949000     -1.827869000     -2.861088000
C       -1.534671000     -2.600755000      0.219283000
C       -2.300166000     -2.667296000     -0.963501000
C       -3.401652000     -3.518978000     -1.079810000
H       -3.916474000     -3.575341000     -2.031073000
C       -3.817906000     -4.286242000      0.002309000
C       -3.027824000     -4.231437000      1.165306000
H       -3.319793000     -4.858896000      1.999017000
C       -1.885776000     -3.444386000      1.309240000
C       -1.021085000     -3.491944000      2.576833000
C        0.408962000     -3.928651000      2.195252000
H        1.030710000     -3.982972000      3.097688000
H        0.874433000     -3.226408000      1.500215000
H        0.398232000     -4.922411000      1.732208000
C       -0.977134000     -2.112260000      3.260642000
H       -1.988623000     -1.766321000      3.506975000
H       -0.498031000     -1.361233000      2.631346000
H       -0.411523000     -2.181425000      4.197901000
C       -1.563955000     -4.501796000      3.599047000
H       -1.597632000     -5.520592000      3.195291000
H       -2.566466000     -4.232877000      3.953836000
H       -0.904161000     -4.518821000      4.473242000
C       -5.056345000     -5.185272000     -0.040065000
C       -5.822109000     -5.048584000     -1.362530000
H       -6.714822000     -5.682862000     -1.342659000
H       -5.217833000     -5.362906000     -2.221313000
H       -6.155857000     -4.015951000     -1.531568000
C       -4.629541000     -6.656076000      0.126651000
H       -4.114048000     -6.821753000      1.078721000
H       -3.950877000     -6.957326000     -0.678946000
H       -5.505647000     -7.315096000      0.102497000
C       -6.009092000     -4.794569000      1.106146000
H       -6.907476000     -5.422646000      1.087995000
H       -6.324846000     -3.747937000      1.014030000
H       -5.542272000     -4.914925000      2.089117000
C        1.696702000      1.851913000      1.931982000
H        1.083313000      2.746023000      1.756541000
H        2.971680000      0.917306000     -3.030395000
H        3.162850000     -0.821246000     -2.684312000
H        2.043711000     -0.287970000     -3.962622000
H        1.760477000      1.678647000      3.014148000
H        2.707636000      2.042089000      1.545708000
Zr       0.528477000     -0.152417000     -0.317119000
C        6.261287000     -0.731413000      1.847121000
C        5.727686000      0.623363000      1.380873000
C        5.109490000      0.617239000     -0.007250000
C        5.220988000     -1.850674000      1.890725000
C        4.586152000     -2.164657000      0.520070000
C        3.500351000     -1.194428000      0.166999000
H        7.072815000     -1.034500000      1.174880000
H        4.988210000      1.016412000      2.091631000
H        5.716073000      0.064931000     -0.729379000
H        4.431336000     -1.616175000      2.617198000
H        4.117826000     -3.150997000      0.527922000
H        6.702801000     -0.615985000      2.844935000
H        6.556573000      1.341475000      1.356589000
H        4.963976000      1.634764000     -0.374070000
H        5.702364000     -2.768905000      2.245677000
H        5.357912000     -2.155125000     -0.260039000
O        3.755919000      0.086739000     -0.013503000
O        2.323594000     -1.557279000      0.069280000
C       10.988335000     -0.939923000      0.465263000
C       10.158904000      0.314939000      0.739784000
C        9.486578000      0.905726000     -0.492140000
C       10.203120000     -2.104550000     -0.137715000
C        9.537545000     -1.780477000     -1.489516000
C        8.240373000     -1.023852000     -1.327695000
H       11.809722000     -0.677188000     -0.217174000
H        9.380732000      0.112227000      1.488126000
H       10.166065000      0.927427000     -1.353901000
H        9.436808000     -2.453968000      0.567896000
H        9.276057000     -2.699966000     -2.017445000
H       11.459446000     -1.270141000      1.398929000
H       10.809860000      1.088147000      1.167351000
H        9.161861000      1.930985000     -0.300329000
H       10.884771000     -2.948569000     -0.292188000
H       10.234719000     -1.219137000     -2.125415000
O        8.263001000      0.236504000     -0.848642000
O        7.156887000     -1.516238000     -1.568137000
138
3'box  E = -3593.537898
Fe       2.621957000      2.525062000      0.700887000
S        0.268510000      1.148917000     -1.598291000
S        3.520549000     -0.504262000      2.379915000
O        0.416342000     -1.375076000      2.822085000
O       -1.143098000     -1.880765000     -0.771690000
O       -0.850947000      0.321586000      1.015889000
O        1.761268000     -1.619782000      0.173622000
C        0.563314000     -1.487078000      4.194805000
C       -1.430901000      1.397640000      0.546266000
C       -2.448343000      2.082774000      1.285827000
C       -3.003351000      3.229629000      0.720448000
H       -3.763558000      3.755315000      1.286440000
C       -2.668177000      3.746910000     -0.545058000
C       -1.675508000      3.074305000     -1.250577000
H       -1.355454000      3.409873000     -2.231818000
C       -1.046400000      1.949596000     -0.702998000
C       -2.943885000      1.543711000      2.636538000
C       -3.946315000      2.497110000      3.304879000
H       -4.260985000      2.073201000      4.264465000
H       -4.852935000      2.640413000      2.704177000
H       -3.506108000      3.480783000      3.508182000
C       -3.655768000      0.196952000      2.406080000
H       -2.998134000     -0.529419000      1.927922000
H       -4.547756000      0.335624000      1.782451000
H       -3.978091000     -0.228853000      3.363804000
C       -1.774185000      1.338005000      3.618583000
H       -2.163953000      1.070310000      4.607701000
H       -1.190386000      2.260032000      3.729552000
H       -1.115415000      0.534671000      3.290122000
C       -3.377208000      4.998306000     -1.070633000
C       -4.900378000      4.764613000     -1.094708000
H       -5.159052000      3.937456000     -1.767448000
H       -5.420599000      5.660642000     -1.452812000
H       -5.296624000      4.528693000     -0.101259000
C       -2.928179000      5.362122000     -2.491455000
H       -1.857754000      5.594707000     -2.534409000
H       -3.469006000      6.249531000     -2.837465000
H       -3.131500000      4.552678000     -3.203605000
C       -3.062168000      6.185967000     -0.140718000
H       -1.983386000      6.378685000     -0.110965000
H       -3.397775000      5.998910000      0.885085000
H       -3.560921000      7.096036000     -0.494744000
C        1.627187000      2.170619000     -1.220887000
C        1.636750000      3.542834000     -0.809903000
H        0.755103000      4.146266000     -0.640228000
C        2.998389000      3.958706000     -0.688892000
H        3.334170000      4.949395000     -0.408801000
C        3.826816000      2.824856000     -0.951346000
H        4.906884000      2.785854000     -0.898267000
C        2.981515000      1.724203000     -1.261129000
H        3.303772000      0.714326000     -1.475576000
C        2.995556000      1.186215000      2.357293000
C        1.647074000      1.631426000      2.411221000
H        0.783432000      0.984520000      2.342019000
C        1.644236000      3.051279000      2.456523000
H        0.762176000      3.679027000      2.464239000
C        3.003691000      3.499708000      2.459887000
H        3.336895000      4.529746000      2.488048000
C        3.839143000      2.345903000      2.374423000
H        4.920445000      2.328935000      2.338304000
C        3.027337000     -1.459573000     -0.179603000
C        3.947862000     -0.806133000      0.677480000
C        5.229117000     -0.442482000      0.248468000
H        5.873865000      0.063763000      0.958471000
C        5.660717000     -0.726777000     -1.040472000
C        4.789724000     -1.491331000     -1.834323000
H        5.140973000     -1.788840000     -2.814978000
C        3.513670000     -1.901884000     -1.449128000
C        2.674952000     -2.802065000     -2.367376000
C        2.223123000     -4.055669000     -1.591542000
H        1.632504000     -4.704783000     -2.249720000
H        1.608888000     -3.810886000     -0.724405000
H        3.092638000     -4.626710000     -1.245883000
C        1.453046000     -2.027142000     -2.880790000
H        1.764344000     -1.135333000     -3.439651000
H        0.815722000     -1.722337000     -2.053243000
H        0.861489000     -2.659695000     -3.554996000
C        3.471379000     -3.285202000     -3.590051000
H        4.374549000     -3.836676000     -3.303336000
H        3.760457000     -2.460908000     -4.253293000
H        2.843889000     -3.964797000     -4.177306000
C        7.020564000     -0.291783000     -1.590602000
C        7.795891000      0.573542000     -0.588784000
H        8.747368000      0.890890000     -1.029170000
H        8.026708000      0.025578000      0.331846000
H        7.238680000      1.480186000     -0.318350000
C        7.868553000     -1.536228000     -1.915581000
H        7.384480000     -2.172286000     -2.664402000
H        8.030600000     -2.140986000     -1.016550000
H        8.847318000     -1.240525000     -2.312149000
C        6.807417000      0.532495000     -2.874917000
H        7.770262000      0.858467000     -3.286022000
H        6.204631000      1.426625000     -2.672603000
H        6.294126000     -0.044679000     -3.651231000
C       -1.827254000     -1.394778000     -1.864278000
H       -1.185592000     -1.342197000     -2.756343000
H       -0.322339000     -1.961310000      4.643212000
H        1.449268000     -2.089582000      4.438969000
H        0.688619000     -0.495452000      4.657502000
H       -2.688015000     -2.035939000     -2.132705000
H       -2.219101000     -0.382669000     -1.674037000
Zr      -0.106304000     -1.635261000      0.954786000
C       -3.512197000     -5.589924000      0.140374000
C       -3.331961000     -4.230005000     -0.560674000
C       -3.961521000     -3.030250000      0.136744000
C       -2.334042000     -6.027088000      1.019534000
C       -2.012022000     -5.106586000      2.208241000
C       -1.342110000     -3.826362000      1.784686000
H       -4.437064000     -5.583578000      0.735006000
H       -2.268180000     -3.995241000     -0.691474000
H       -4.300462000     -3.223419000      1.153932000
H       -1.430780000     -6.121604000      0.403856000
H       -1.312282000     -5.624459000      2.874622000
H       -3.655153000     -6.363664000     -0.623128000
H       -3.747999000     -4.276311000     -1.574063000
H       -3.315007000     -2.158892000      0.131305000
H       -2.552602000     -7.027411000      1.411759000
H       -2.912567000     -4.864199000      2.782114000
O       -1.908717000     -2.703752000      1.963382000
O       -0.203760000     -3.864342000      1.213883000
C       -5.961843000      0.565749000     -3.427945000
C       -4.680957000      0.936241000     -2.680867000
C       -4.761735000      0.819783000     -1.173080000
C       -6.390899000     -0.891929000     -3.261132000
C       -6.704834000     -1.292889000     -1.801469000
C       -5.469251000     -1.498418000     -0.995094000
H       -6.778058000      1.221493000     -3.092493000
H       -3.831265000      0.339721000     -3.033474000
H       -5.690331000      1.226136000     -0.758654000
H       -5.627017000     -1.567894000     -3.666677000
H       -7.270100000     -2.226467000     -1.764706000
H       -5.823397000      0.769163000     -4.495717000
H       -4.420735000      1.981615000     -2.885476000
H       -3.918201000      1.297859000     -0.679777000
H       -7.302461000     -1.071430000     -3.840554000
H       -7.307551000     -0.510499000     -1.320622000
O       -4.637609000     -0.568962000     -0.702015000
O       -5.226738000     -2.683976000     -0.598246000
108
cox(cox_spin2)  E = -2902.1666518
Zr      -0.003031000      2.524358000      0.000554000
Fe       0.006904000     -2.525361000     -0.008553000
S        0.093694000      0.338787000     -2.062348000
S       -0.098934000      0.331688000      2.057476000
O       -1.928010000      1.930182000     -0.234337000
O        1.921774000      1.931363000      0.237072000
O       -0.187101000      3.625718000      1.564754000
O        0.178652000      3.615841000     -1.570660000
C        0.371668000     -1.356718000     -1.779752000
C        1.576291000     -1.884561000     -1.207121000
H        2.419919000     -1.303940000     -0.856896000
C        1.477071000     -3.308271000     -1.217975000
H        2.232134000     -3.992299000     -0.853983000
C        0.201905000     -3.659659000     -1.746159000
H       -0.202730000     -4.659506000     -1.840736000
C       -0.487743000     -2.458869000     -2.068594000
H       -1.505875000     -2.393598000     -2.419620000
C       -0.366995000     -1.364083000      1.766343000
C       -1.567695000     -1.895995000      1.189512000
H       -2.413579000     -1.318501000      0.840026000
C       -1.461552000     -3.319193000      1.195669000
H       -2.212240000     -4.005589000      0.826917000
C       -0.185902000     -3.665958000      1.725776000
H        0.223577000     -4.664076000      1.817753000
C        0.496844000     -2.462942000      2.053932000
H        1.513874000     -2.393917000      2.407401000
C       -2.832108000      0.965547000     -0.403842000
C       -3.935708000      0.803624000      0.475841000
C       -4.753953000     -0.309020000      0.261639000
H       -5.584025000     -0.465549000      0.939733000
C       -4.592912000     -1.226919000     -0.789106000
C       -3.572059000     -0.963538000     -1.698298000
H       -3.465604000     -1.574590000     -2.590661000
C       -2.699511000      0.113059000     -1.519363000
C       -1.679440000      0.439401000     -2.563141000
H       -1.740929000      1.495113000     -2.852760000
H       -1.803020000     -0.165296000     -3.466653000
C       -4.267330000      1.838602000      1.561811000
C       -3.159749000      1.907172000      2.626502000
H       -2.971289000      0.920474000      3.066280000
H       -3.465343000      2.580187000      3.436916000
H       -2.226917000      2.289845000      2.211729000
C       -5.583645000      1.508884000      2.282667000
H       -6.432204000      1.458846000      1.590606000
H       -5.802002000      2.298493000      3.009556000
H       -5.527697000      0.564437000      2.837722000
C       -4.429185000      3.222213000      0.899245000
H       -3.508101000      3.537565000      0.403533000
H       -4.684055000      3.970665000      1.659068000
H       -5.235592000      3.205306000      0.157343000
C       -5.554745000     -2.410101000     -0.927162000
C       -6.972729000     -1.880852000     -1.216668000
H       -6.988838000     -1.299906000     -2.145400000
H       -7.333552000     -1.233507000     -0.410220000
H       -7.679507000     -2.712737000     -1.319793000
C       -5.570574000     -3.219791000      0.383124000
H       -4.572564000     -3.612795000      0.612964000
H       -6.256748000     -4.070287000      0.298203000
H       -5.896188000     -2.618509000      1.237917000
C       -5.145754000     -3.355513000     -2.064612000
H       -4.132071000     -3.751823000     -1.916626000
H       -5.186109000     -2.863675000     -3.043325000
H       -5.830989000     -4.208963000     -2.103390000
C        2.828818000      0.969979000      0.408854000
C        3.934900000      0.811716000     -0.468435000
C        4.757897000     -0.296748000     -0.250717000
H        5.589664000     -0.450960000     -0.927304000
C        4.600334000     -1.212535000      0.802434000
C        3.575202000     -0.953602000      1.707930000
H        3.469966000     -1.563149000      2.601507000
C        2.697028000      0.117721000      1.524544000
C        1.672000000      0.439476000      2.564867000
H        1.728089000      1.495280000      2.855367000
H        1.794599000     -0.165439000      3.468368000
C        5.569623000     -2.389016000      0.945675000
C        6.988813000     -1.850186000      1.210878000
H        7.339431000     -1.214943000      0.390513000
H        7.699364000     -2.678097000      1.319550000
H        7.013044000     -1.254489000      2.130003000
C        5.572965000     -3.216040000     -0.353769000
H        4.574988000     -3.621170000     -0.561942000
H        6.267983000     -4.059321000     -0.268505000
H        5.879180000     -2.622682000     -1.221284000
C        5.179632000     -3.320344000      2.101099000
H        5.225427000     -2.812826000      3.071544000
H        5.872423000     -4.167366000      2.145802000
H        4.168160000     -3.727747000      1.969568000
C        4.264292000      1.846912000     -1.554867000
C        5.582310000      1.520727000     -2.274239000
H        6.430945000      1.476964000     -1.581887000
H        5.797287000      2.308877000     -3.003665000
H        5.530817000      0.574140000     -2.826051000
C        4.421469000      3.231280000     -0.892699000
H        3.499256000      3.543737000     -0.397253000
H        4.673915000      3.980342000     -1.652718000
H        5.227790000      3.217213000     -0.150639000
C        3.157458000      1.911861000     -2.620643000
H        2.969796000      0.923665000     -3.057535000
H        3.463641000      2.582344000     -3.432893000
H        2.224315000      2.296325000     -2.208223000
C        0.248294000      4.567319000     -2.592382000
C       -0.317707000      4.599631000      2.559357000
H        0.623324000      4.701437000      3.114094000
H       -0.570683000      5.567640000      2.110888000
H       -1.115526000      4.314349000      3.255887000
H        0.991601000      4.257330000     -3.337329000
H       -0.728744000      4.670501000     -3.081272000
H        0.544360000      5.540787000     -2.183558000
108
cox_spin4 E = -2902.1418933
Zr       0.151763000      2.551941000     -0.023533000
Fe      -0.755608000     -2.323900000     -0.258506000
S       -0.142373000      0.373337000      2.052387000
S        0.200588000      0.386509000     -2.188068000
O        2.019848000      1.845718000      0.272762000
O       -1.808070000      2.049161000     -0.288190000
O        0.425517000      3.646630000     -1.583450000
O       -0.000076000      3.681433000      1.523091000
C       -0.536173000     -1.296775000      1.764177000
C       -1.882753000     -1.739614000      1.482594000
H       -2.743672000     -1.094955000      1.361925000
C       -1.865725000     -3.147047000      1.424433000
H       -2.718194000     -3.789159000      1.248406000
C       -0.517793000     -3.583610000      1.672106000
H       -0.179614000     -4.612028000      1.659518000
C        0.288129000     -2.457513000      1.907160000
H        1.358905000     -2.455343000      2.037468000
C        0.346890000     -1.326683000     -1.906096000
C        1.390329000     -1.937233000     -1.120637000
H        2.160891000     -1.402887000     -0.583165000
C        1.172053000     -3.319113000     -1.122355000
H        1.753793000     -4.048686000     -0.575725000
C       -0.012242000     -3.595736000     -1.890351000
H       -0.428822000     -4.573797000     -2.094512000
C       -0.482753000     -2.369066000     -2.423261000
H       -1.325269000     -2.253627000     -3.086377000
C        2.874325000      0.839782000      0.478612000
C        3.996759000      0.619722000     -0.362876000
C        4.741861000     -0.537848000     -0.127043000
H        5.578773000     -0.744183000     -0.783017000
C        4.499163000     -1.443134000      0.918617000
C        3.470780000     -1.120002000      1.799163000
H        3.298686000     -1.722703000      2.687100000
C        2.660441000     -0.000110000      1.589485000
C        1.618705000      0.367525000      2.598405000
H        1.729498000      1.412794000      2.910942000
H        1.674958000     -0.262549000      3.490954000
C        4.420537000      1.633332000     -1.436625000
C        3.365696000      1.735408000     -2.549674000
H        3.167750000      0.754188000     -2.997187000
H        3.723085000      2.400195000     -3.345375000
H        2.427197000      2.143239000     -2.174896000
C        5.754055000      1.246323000     -2.094846000
H        6.565376000      1.160928000     -1.362869000
H        6.039781000      2.024415000     -2.810783000
H        5.684156000      0.304420000     -2.652128000
C        4.609673000      3.014650000     -0.776516000
H        3.684382000      3.369638000     -0.316540000
H        4.923771000      3.747002000     -1.530083000
H        5.385123000      2.972796000     -0.003340000
C        5.375058000     -2.689075000      1.071158000
C        6.831274000     -2.263387000      1.339919000
H        6.900282000     -1.671346000      2.259170000
H        7.234474000     -1.658822000      0.520568000
H        7.473452000     -3.145069000      1.450750000
C        5.313813000     -3.515331000     -0.227907000
H        4.285384000     -3.830387000     -0.443741000
H        5.932601000     -4.415635000     -0.137545000
H        5.676540000     -2.950710000     -1.092946000
C        4.909788000     -3.583577000      2.227664000
H        3.873728000     -3.920609000      2.089618000
H        4.982037000     -3.074711000      3.195780000
H        5.540584000     -4.477144000      2.282687000
C       -2.702317000      1.076196000     -0.427654000
C       -3.839626000      0.958264000      0.414579000
C       -4.643764000     -0.175883000      0.242140000
H       -5.498420000     -0.291933000      0.895852000
C       -4.412374000     -1.174293000     -0.715258000
C       -3.373590000     -0.944815000     -1.618204000
H       -3.248571000     -1.601944000     -2.471888000
C       -2.542825000      0.176001000     -1.506240000
C       -1.587849000      0.541439000     -2.599903000
H       -1.669584000      1.608257000     -2.836251000
H       -1.776598000     -0.021027000     -3.518388000
C       -5.313994000     -2.405521000     -0.828513000
C       -6.546405000     -2.041416000     -1.678956000
H       -7.111393000     -1.224638000     -1.216356000
H       -7.215308000     -2.904271000     -1.781601000
H       -6.248406000     -1.717279000     -2.682481000
C       -5.785639000     -2.874201000      0.559395000
H       -4.940853000     -3.059348000      1.233393000
H       -6.357099000     -3.804175000      0.467084000
H       -6.442385000     -2.144712000      1.043581000
C       -4.567650000     -3.571649000     -1.500751000
H       -4.363044000     -3.378793000     -2.559760000
H       -5.173193000     -4.483121000     -1.456969000
H       -3.609073000     -3.773657000     -1.002963000
C       -4.205846000      2.050008000      1.430207000
C       -5.546812000      1.761154000      2.121958000
H       -6.371761000      1.677765000      1.404942000
H       -5.786242000      2.587765000      2.799152000
H       -5.513825000      0.846823000      2.726984000
C       -4.338088000      3.397713000      0.691269000
H       -3.400177000      3.684642000      0.210217000
H       -4.614324000      4.184846000      1.402753000
H       -5.120204000      3.345266000     -0.074617000
C       -3.131347000      2.166102000      2.525267000
H       -2.981376000      1.207809000      3.036912000
H       -3.448189000      2.898365000      3.277765000
H       -2.174924000      2.497032000      2.119002000
C       -0.177813000      4.720856000      2.442662000
C        1.042768000      4.577117000     -2.431445000
H        1.009573000      4.211434000     -3.464775000
H        0.516795000      5.537565000     -2.377661000
H        2.091158000      4.722965000     -2.143822000
H       -1.061276000      4.523058000      3.061894000
H        0.703109000      4.802465000      3.091201000
H       -0.320293000      5.672494000      1.916643000
108
cox_spin6 E = -2902.1194355
Zr      -0.003037000      2.426715000     -0.005560000
Fe      -0.341649000     -2.637144000     -0.129627000
S        0.002925000      0.431580000      2.038724000
S        0.028544000      0.516928000     -2.146049000
O        2.086923000      1.829830000      0.078861000
O       -1.948602000      1.995598000     -0.125685000
O        0.225713000      3.574878000     -1.528753000
O        0.074296000      3.492122000      1.597346000
C       -0.357322000     -1.286369000      1.866238000
C       -1.637673000     -1.758847000      1.455874000
H       -2.489712000     -1.153923000      1.176598000
C       -1.610632000     -3.184863000      1.560855000
H       -2.451597000     -3.842777000      1.383796000
C       -0.322480000     -3.570208000      2.029031000
H        0.018280000     -4.584934000      2.191389000
C        0.450713000     -2.401798000      2.218868000
H        1.486602000     -2.375457000      2.519737000
C        0.294399000     -1.213900000     -1.952969000
C        1.437374000     -1.783316000     -1.317511000
H        2.231873000     -1.239892000     -0.828836000
C        1.358669000     -3.196688000     -1.463520000
H        2.087313000     -3.913963000     -1.109220000
C        0.156611000     -3.496445000     -2.166005000
H       -0.196875000     -4.482733000     -2.439558000
C       -0.493377000     -2.271423000     -2.476546000
H       -1.437438000     -2.175772000     -2.990899000
C        2.965356000      0.952369000      0.366300000
C        4.126291000      0.757473000     -0.491348000
C        4.917068000     -0.338214000     -0.216048000
H        5.757408000     -0.546046000     -0.865705000
C        4.704192000     -1.214702000      0.878285000
C        3.659918000     -0.909962000      1.778828000
H        3.537815000     -1.504708000      2.677203000
C        2.801116000      0.140977000      1.555917000
C        1.754232000      0.513926000      2.558821000
H        1.853533000      1.572527000      2.827008000
H        1.859912000     -0.077367000      3.472880000
C        4.433527000      1.728878000     -1.627445000
C        3.298305000      1.722255000     -2.671994000
H        3.074001000      0.705045000     -3.012424000
H        3.608645000      2.308233000     -3.544421000
H        2.385531000      2.167707000     -2.277124000
C        5.741629000      1.359283000     -2.341801000
H        6.599531000      1.353306000     -1.659153000
H        5.948131000      2.105092000     -3.115716000
H        5.678713000      0.384900000     -2.840792000
C        4.589580000      3.150476000     -1.042232000
H        3.667375000      3.496988000     -0.569686000
H        4.838479000      3.847512000     -1.850073000
H        5.399968000      3.186928000     -0.305325000
C        5.609963000     -2.422448000      1.056394000
C        7.065270000     -1.938689000      1.243505000
H        7.158671000     -1.306762000      2.133208000
H        7.427985000     -1.370295000      0.381209000
H        7.723329000     -2.805384000      1.369779000
C        5.514262000     -3.296141000     -0.214453000
H        4.487690000     -3.643523000     -0.374639000
H        6.158327000     -4.175097000     -0.102358000
H        5.835744000     -2.762363000     -1.114125000
C        5.218048000     -3.281656000      2.265734000
H        4.193044000     -3.662684000      2.181351000
H        5.314245000     -2.733792000      3.210148000
H        5.883789000     -4.148178000      2.326949000
C       -2.879321000      1.053569000     -0.345413000
C       -3.969047000      0.860786000      0.539458000
C       -4.798504000     -0.232019000      0.276288000
H       -5.623913000     -0.418325000      0.952444000
C       -4.641217000     -1.102695000     -0.814126000
C       -3.621294000     -0.808196000     -1.716648000
H       -3.509310000     -1.392062000     -2.624148000
C       -2.754030000      0.264045000     -1.505132000
C       -1.763674000      0.658416000     -2.554262000
H       -1.846118000      1.727568000     -2.781974000
H       -1.922444000      0.107947000     -3.485788000
C       -5.599017000     -2.283004000     -0.992200000
C       -7.039525000     -1.756494000     -1.143454000
H       -7.363984000     -1.195188000     -0.260816000
H       -7.736755000     -2.591384000     -1.280449000
H       -7.123245000     -1.094372000     -2.012382000
C       -5.512668000     -3.196796000      0.244948000
H       -4.501176000     -3.605402000      0.350866000
H       -6.209601000     -4.037429000      0.147994000
H       -5.759841000     -2.664624000      1.169443000
C       -5.258274000     -3.123649000     -2.229850000
H       -5.352994000     -2.545587000     -3.156510000
H       -5.948907000     -3.970563000     -2.302743000
H       -4.240972000     -3.531875000     -2.175844000
C       -4.263391000      1.833784000      1.690017000
C       -5.556617000      1.466316000      2.433076000
H       -6.427677000      1.462847000      1.767891000
H       -5.745803000      2.210168000      3.214433000
H       -5.487060000      0.488586000      2.924754000
C       -4.439006000      3.252870000      1.111882000
H       -3.534950000      3.591609000      0.599262000
H       -4.660438000      3.960455000      1.919961000
H       -5.271546000      3.281702000      0.399881000
C       -3.119439000      1.834943000      2.717847000
H       -2.917462000      0.823430000      3.089396000
H       -3.389754000      2.460814000      3.576974000
H       -2.200464000      2.236830000      2.291318000
C       -0.138775000      4.133766000      2.822420000
C        0.303521000      4.234896000     -2.758468000
H       -0.646819000      4.737624000     -2.975835000
H        1.103811000      4.983736000     -2.732563000
H        0.518876000      3.513175000     -3.557772000
H       -0.274110000      3.389784000      3.618811000
H        0.719007000      4.772417000      3.064921000
H       -1.040951000      4.754085000      2.768055000
126
1cox  E = -3287.186824
Zr       1.397779000     -1.246819000      0.141385000
Fe      -2.813757000      2.057885000     -0.154931000
S       -0.493842000      0.515116000      1.964974000
S       -0.528653000      0.047495000     -1.929777000
O       -0.303319000     -2.298947000      0.339579000
O        2.067305000      0.664933000     -0.051525000
O        1.863702000     -1.633771000     -1.754117000
O        1.839085000     -1.287066000      2.083082000
C       -1.717153000      1.712390000      1.670502000
C       -1.420100000      2.983181000      1.072299000
H       -0.442189000      3.311471000      0.743131000
C       -2.629325000      3.738639000      1.015169000
H       -2.727198000      4.742282000      0.622845000
C       -3.682132000      2.923499000      1.522417000
H       -4.731566000      3.184943000      1.573246000
C       -3.125450000      1.669691000      1.899913000
H       -3.683062000      0.816644000      2.252471000
C       -2.014955000      0.941925000     -1.824451000
C       -3.224492000      0.375376000     -1.298706000
H       -3.330114000     -0.624691000     -0.897149000
C       -4.261317000      1.347609000     -1.429624000
H       -5.292164000      1.212814000     -1.129581000
C       -3.688744000      2.530584000     -1.979767000
H       -4.198099000      3.468689000     -2.160767000
C       -2.303145000      2.289668000     -2.195362000
H       -1.585598000      3.017912000     -2.538749000
C       -1.630775000     -2.385035000      0.457591000
C       -2.401975000     -3.212553000     -0.401424000
C       -3.790041000     -3.165322000     -0.248226000
H       -4.395026000     -3.768386000     -0.914231000
C       -4.455696000     -2.411161000      0.730226000
C       -3.656668000     -1.701651000      1.622131000
H       -4.108879000     -1.185781000      2.464254000
C       -2.265739000     -1.671172000      1.495739000
C       -1.438595000     -0.963647000      2.525184000
H       -0.619595000     -1.600682000      2.872667000
H       -2.035277000     -0.673124000      3.395260000
C       -1.749270000     -4.169255000     -1.410321000
C       -1.023821000     -3.383085000     -2.513950000
H       -1.714105000     -2.709820000     -3.035837000
H       -0.608140000     -4.078290000     -3.253817000
H       -0.203653000     -2.790109000     -2.111085000
C       -2.785023000     -5.078655000     -2.090114000
H       -3.343299000     -5.682934000     -1.365619000
H       -2.266744000     -5.769860000     -2.763175000
H       -3.500045000     -4.512168000     -2.698600000
C       -0.744055000     -5.080423000     -0.675129000
H        0.063881000     -4.505781000     -0.217644000
H       -0.300094000     -5.788913000     -1.384903000
H       -1.246998000     -5.658261000      0.109075000
C       -5.984464000     -2.432337000      0.807358000
C       -6.458034000     -3.853948000      1.165488000
H       -6.052853000     -4.165833000      2.134554000
H       -6.136351000     -4.585886000      0.416767000
H       -7.552479000     -3.891709000      1.222505000
C       -6.573366000     -2.026499000     -0.557233000
H       -6.250044000     -1.016610000     -0.837449000
H       -7.668986000     -2.032917000     -0.518509000
H       -6.267789000     -2.707251000     -1.358378000
C       -6.522458000     -1.458067000      1.864242000
H       -6.204336000     -0.426542000      1.661708000
H       -6.198592000     -1.728261000      2.875987000
H       -7.617621000     -1.472302000      1.860075000
C        1.831564000      1.959628000     -0.276407000
C        2.345303000      2.975910000      0.576755000
C        1.971276000      4.293197000      0.298353000
H        2.331644000      5.073140000      0.958092000
C        1.184451000      4.682197000     -0.796198000
C        0.794536000      3.672058000     -1.670410000
H        0.274922000      3.921283000     -2.591211000
C        1.097286000      2.330548000     -1.424794000
C        0.729948000      1.291664000     -2.438491000
H        1.574246000      0.626312000     -2.646649000
H        0.399707000      1.739880000     -3.380601000
C        0.838714000      6.158281000     -1.009425000
C        2.131489000      6.951103000     -1.281388000
H        2.832358000      6.876957000     -0.442794000
H        1.906258000      8.013092000     -1.437170000
H        2.638401000      6.573048000     -2.176303000
C        0.155438000      6.715254000      0.253462000
H       -0.769856000      6.168235000      0.470628000
H       -0.100386000      7.772417000      0.115648000
H        0.797973000      6.643866000      1.136602000
C       -0.115856000      6.361693000     -2.193455000
H        0.334245000      6.050207000     -3.142823000
H       -0.370505000      7.422960000     -2.288660000
H       -1.053810000      5.807117000     -2.055412000
C        3.337910000      2.665804000      1.707456000
C        3.868536000      3.942987000      2.377751000
H        4.364246000      4.612103000      1.664403000
H        4.608485000      3.667095000      3.137399000
H        3.075161000      4.501858000      2.888971000
C        4.549582000      1.922728000      1.108750000
H        4.232845000      1.009652000      0.601471000
H        5.257597000      1.656935000      1.903753000
H        5.073827000      2.555070000      0.382686000
C        2.684995000      1.803854000      2.800002000
H        1.797883000      2.302251000      3.207699000
H        3.392522000      1.655501000      3.625650000
H        2.389929000      0.821757000      2.429641000
C        2.167260000     -2.121379000      3.148401000
C        2.496470000     -2.445272000     -2.693676000
H        3.319792000     -1.900795000     -3.181405000
H        2.905159000     -3.354364000     -2.228146000
H        1.784958000     -2.755564000     -3.470865000
H        3.160652000     -2.577663000      3.013872000
H        2.188944000     -1.543334000      4.082449000
H        1.439465000     -2.940256000      3.255416000
C        6.915235000     -2.292750000     -0.788905000
C        6.631867000     -3.770065000     -1.071761000
C        5.970086000     -4.526263000      0.072257000
C        5.679856000     -1.449121000     -0.470399000
C        4.891021000     -1.965555000      0.749128000
C        4.018380000     -3.133919000      0.387151000
H        7.614290000     -2.223439000      0.057717000
H        6.004054000     -3.885532000     -1.965707000
H        6.411661000     -4.279883000      1.045965000
H        5.008157000     -1.392734000     -1.337383000
H        4.237095000     -1.188795000      1.155114000
H        7.434633000     -1.858961000     -1.651584000
H        7.579375000     -4.278976000     -1.290766000
H        6.047106000     -5.605104000     -0.072435000
H        5.988755000     -0.421418000     -0.253490000
H        5.583018000     -2.252127000      1.550950000
O        4.536140000     -4.315152000      0.126117000
O        2.791754000     -3.039808000      0.280766000
126
TS1cox E = -3287.170743 Imaginary frequency =237.13i
Zr      -1.906037000     -0.237911000      0.566491000
Fe       3.502661000      0.395873000     -0.363646000
S        0.340452000      0.251578000     -1.863968000
S        0.967321000     -0.184704000      1.998010000
O       -1.042882000     -1.963494000     -0.011519000
O       -1.333442000      1.689301000      0.572501000
O       -1.879926000     -0.433916000      2.509436000
O       -3.062194000     -0.056265000     -1.229515000
C        2.021120000      0.672412000     -1.918962000
C        2.534683000      1.910581000     -1.408313000
H        1.947852000      2.693002000     -0.944658000
C        3.941087000      1.938891000     -1.651070000
H        4.608267000      2.749590000     -1.389330000
C        4.309558000      0.701211000     -2.251938000
H        5.310635000      0.386898000     -2.518872000
C        3.134033000     -0.089855000     -2.387217000
H        3.102126000     -1.106131000     -2.747326000
C        2.640704000     -0.163663000      1.538734000
C        3.260543000     -1.264761000      0.858073000
H        2.761786000     -2.176068000      0.553014000
C        4.643084000     -0.957329000      0.683711000
H        5.376213000     -1.597847000      0.210865000
C        4.870129000      0.351365000      1.199668000
H        5.803900000      0.899035000      1.177831000
C        3.633850000      0.848976000      1.698894000
H        3.470474000      1.839892000      2.091798000
C        0.002557000     -2.767484000     -0.252988000
C        0.324426000     -3.878200000      0.573122000
C        1.497338000     -4.574702000      0.265215000
H        1.775205000     -5.401733000      0.906604000
C        2.327057000     -4.301728000     -0.831772000
C        1.909933000     -3.286050000     -1.686402000
H        2.450585000     -3.092556000     -2.608101000
C        0.775402000     -2.521126000     -1.408589000
C        0.309478000     -1.506514000     -2.402452000
H       -0.752008000     -1.651027000     -2.618771000
H        0.850523000     -1.581986000     -3.350656000
C       -0.569956000     -4.346787000      1.732037000
C       -0.462976000     -3.364762000      2.908798000
H        0.575499000     -3.277081000      3.249857000
H       -1.065666000     -3.725050000      3.751951000
H       -0.820150000     -2.371990000      2.637794000
C       -0.156390000     -5.736816000      2.246181000
H       -0.165738000     -6.490564000      1.450008000
H       -0.867853000     -6.058018000      3.014488000
H        0.835142000     -5.733331000      2.713898000
C       -2.035792000     -4.459142000      1.265427000
H       -2.444517000     -3.499170000      0.948047000
H       -2.654912000     -4.836675000      2.087643000
H       -2.121854000     -5.161741000      0.428151000
C        3.594192000     -5.128270000     -1.064705000
C        3.204148000     -6.589051000     -1.359891000
H        2.574517000     -6.650245000     -2.254488000
H        2.647417000     -7.032495000     -0.527439000
H        4.099264000     -7.199848000     -1.527523000
C        4.479062000     -5.080302000      0.195596000
H        4.770941000     -4.049761000      0.432292000
H        5.393598000     -5.664987000      0.042258000
H        3.969770000     -5.490120000      1.073606000
C        4.419120000     -4.594569000     -2.243545000
H        4.711222000     -3.546837000     -2.089809000
H        3.875097000     -4.666347000     -3.192462000
H        5.337422000     -5.181688000     -2.351496000
C       -0.432075000      2.675894000      0.606880000
C       -0.544914000      3.810031000     -0.242269000
C        0.487210000      4.750451000     -0.190309000
H        0.427921000      5.606541000     -0.851050000
C        1.582344000      4.678361000      0.683458000
C        1.597793000      3.609400000      1.574682000
H        2.361807000      3.557456000      2.344750000
C        0.621458000      2.610389000      1.544400000
C        0.637732000      1.530981000      2.584250000
H       -0.352419000      1.398503000      3.030687000
H        1.346750000      1.754854000      3.387114000
C        2.657585000      5.767796000      0.661869000
C        2.038172000      7.102192000      1.119257000
H        1.216264000      7.408554000      0.463225000
H        2.790729000      7.899692000      1.109165000
H        1.641094000      7.017872000      2.136901000
C        3.207557000      5.924492000     -0.768508000
H        3.649951000      4.985929000     -1.123998000
H        3.984721000      6.697077000     -0.795954000
H        2.429927000      6.215562000     -1.481790000
C        3.834968000      5.431877000      1.587186000
H        3.531242000      5.381897000      2.639115000
H        4.603095000      6.208768000      1.509272000
H        4.301303000      4.475367000      1.314780000
C       -1.787069000      4.051924000     -1.113473000
C       -1.726626000      5.402273000     -1.844124000
H       -1.640285000      6.246584000     -1.150426000
H       -2.651588000      5.542195000     -2.414118000
H       -0.895814000      5.449167000     -2.558547000
C       -3.030542000      4.073927000     -0.200554000
H       -3.133512000      3.137356000      0.352271000
H       -3.934475000      4.224787000     -0.803626000
H       -2.966009000      4.893800000      0.523858000
C       -1.943230000      2.954622000     -2.178500000
H       -1.045772000      2.885842000     -2.804139000
H       -2.792190000      3.190062000     -2.832695000
H       -2.133307000      1.983077000     -1.724856000
C       -3.090965000     -0.475406000     -2.562104000
C       -2.663056000     -0.553080000      3.664961000
H       -2.544831000      0.340575000      4.292531000
H       -3.720506000     -0.662010000      3.396320000
H       -2.346927000     -1.431883000      4.240372000
H       -3.990678000     -0.086909000     -3.060492000
H       -2.231475000     -0.073300000     -3.114817000
H       -3.095187000     -1.572222000     -2.640180000
C       -7.846420000     -0.012895000     -0.726243000
C       -7.491630000     -1.495161000     -0.861993000
C       -6.139315000     -1.766142000     -1.504941000
C       -6.842231000      0.817264000      0.076177000
C       -5.431977000      0.834839000     -0.540422000
C       -4.655015000     -0.398711000     -0.164889000
H       -7.938575000      0.423082000     -1.731985000
H       -7.503975000     -1.990169000      0.117706000
H       -5.973455000     -1.143854000     -2.391421000
H       -6.781676000      0.457340000      1.111543000
H       -4.848834000      1.678807000     -0.170225000
H       -8.836617000      0.073752000     -0.263257000
H       -8.254614000     -1.992753000     -1.474183000
H       -6.048524000     -2.812218000     -1.803136000
H       -7.199286000      1.852025000      0.129212000
H       -5.493078000      0.935216000     -1.629282000
O       -5.051993000     -1.597971000     -0.567480000
O       -3.993926000     -0.406859000      0.940112000
126
2cox  E = -3287.1780198
Zr       1.869955000     -0.060528000      0.646502000
Fe      -3.453310000      0.129772000     -0.391786000
S       -0.280841000     -0.180316000     -1.839314000
S       -0.919796000      0.289016000      2.047250000
O        1.341946000      1.795139000      0.052587000
O        1.063971000     -1.909232000      0.610072000
O        1.955771000      0.121906000      2.574050000
O        3.100430000     -0.409333000     -1.305519000
C       -2.005059000     -0.355853000     -1.919569000
C       -2.702649000     -1.508559000     -1.428410000
H       -2.246368000     -2.371716000     -0.961096000
C       -4.092992000     -1.327639000     -1.696752000
H       -4.877008000     -2.032143000     -1.452283000
C       -4.264124000     -0.047916000     -2.297945000
H       -5.203197000      0.410823000     -2.580612000
C       -2.983319000      0.562097000     -2.407790000
H       -2.794812000      1.564270000     -2.759601000
C       -2.559267000      0.536865000      1.532995000
C       -2.979653000      1.726192000      0.848901000
H       -2.337333000      2.550589000      0.565949000
C       -4.388922000      1.641966000      0.640912000
H       -4.999566000      2.393043000      0.156890000
C       -4.832881000      0.383627000      1.140926000
H       -5.840864000     -0.008876000      1.093319000
C       -3.703511000     -0.306047000      1.663990000
H       -3.707566000     -1.312374000      2.051802000
C        0.436250000      2.747117000     -0.206949000
C        0.259076000      3.887287000      0.622277000
C       -0.788600000      4.751423000      0.288618000
H       -0.958805000      5.607288000      0.929922000
C       -1.618064000      4.610811000     -0.834046000
C       -1.331699000      3.550233000     -1.688120000
H       -1.867443000      3.445493000     -2.627086000
C       -0.330032000      2.625658000     -1.385942000
C        0.016549000      1.556823000     -2.370589000
H        1.095521000      1.547052000     -2.549339000
H       -0.477368000      1.706551000     -3.335510000
C        1.183372000      4.209073000      1.807189000
C        0.911922000      3.240218000      2.968725000
H       -0.138630000      3.287003000      3.279679000
H        1.530997000      3.511065000      3.833079000
H        1.144614000      2.210812000      2.699018000
C        0.960369000      5.637916000      2.332047000
H        1.097389000      6.391099000      1.547242000
H        1.691726000      5.845494000      3.120436000
H       -0.032836000      5.771570000      2.776858000
C        2.660025000      4.113117000      1.371705000
H        2.931052000      3.109312000      1.042043000
H        3.308921000      4.382331000      2.213398000
H        2.866734000      4.809830000      0.550924000
C       -2.738566000      5.620301000     -1.095023000
C       -2.122655000      7.004302000     -1.375510000
H       -1.469251000      6.968248000     -2.254277000
H       -1.525175000      7.357348000     -0.528191000
H       -2.909403000      7.744790000     -1.562711000
C       -3.651793000      5.708660000      0.142570000
H       -4.100575000      4.733991000      0.370655000
H       -4.464259000      6.423331000     -0.032859000
H       -3.109308000      6.040029000      1.033688000
C       -3.605292000      5.218240000     -2.296040000
H       -4.056187000      4.226582000     -2.154196000
H       -3.033577000      5.207838000     -3.231232000
H       -4.421284000      5.937544000     -2.423728000
C        0.022498000     -2.746910000      0.635227000
C       -0.032564000     -3.884529000     -0.215075000
C       -1.199926000     -4.651526000     -0.180627000
H       -1.266175000     -5.505453000     -0.843636000
C       -2.282132000     -4.410490000      0.679087000
C       -2.139421000     -3.356877000      1.577118000
H       -2.893982000     -3.189805000      2.340296000
C       -1.017577000     -2.523619000      1.564012000
C       -0.875070000     -1.464763000      2.614883000
H        0.117489000     -1.494713000      3.075852000
H       -1.620770000     -1.579329000      3.407414000
C       -3.515141000     -5.316758000      0.637939000
C       -3.119615000     -6.734376000      1.093637000
H       -2.348556000     -7.163922000      0.445021000
H       -3.988514000     -7.402808000      1.069756000
H       -2.726744000     -6.718709000      2.116244000
C       -4.064503000     -5.378222000     -0.799867000
H       -4.349668000     -4.380079000     -1.154013000
H       -4.952898000     -6.018935000     -0.841897000
H       -3.333106000     -5.784245000     -1.505849000
C       -4.636327000     -4.803820000      1.551761000
H       -4.341829000     -4.807828000      2.607465000
H       -5.516327000     -5.449311000      1.459548000
H       -4.942824000     -3.784396000      1.280658000
C        1.168670000     -4.316671000     -1.069442000
C        0.910364000     -5.641022000     -1.804089000
H        0.687704000     -6.461660000     -1.112519000
H        1.809538000     -5.921379000     -2.363391000
H        0.090224000     -5.560368000     -2.527800000
C        2.382874000     -4.528145000     -0.141308000
H        2.630854000     -3.616629000      0.407578000
H        3.257371000     -4.827611000     -0.732001000
H        2.179801000     -5.321647000      0.586750000
C        1.503939000     -3.255696000     -2.129310000
H        0.640367000     -3.057969000     -2.775169000
H        2.327581000     -3.607071000     -2.763265000
H        1.815263000     -2.322865000     -1.663762000
C        3.174812000     -0.122879000     -2.694576000
C        2.864135000      0.171562000      3.645146000
H        2.657737000     -0.647968000      4.344779000
H        3.889822000      0.076030000      3.269096000
H        2.759463000      1.126304000      4.173957000
H        3.957223000     -0.729764000     -3.161283000
H        2.218711000     -0.405782000     -3.138642000
H        3.386120000      0.938334000     -2.856998000
C        7.633395000     -0.960456000     -0.508699000
C        7.426906000      0.541778000     -0.701954000
C        6.232715000      0.906503000     -1.575213000
C        6.437766000     -1.692471000      0.102149000
C        5.164405000     -1.609714000     -0.746038000
C        4.385478000     -0.319870000     -0.521811000
H        7.866684000     -1.414758000     -1.483523000
H        7.295894000      1.042908000      0.265815000
H        6.193636000      0.280991000     -2.478922000
H        6.216862000     -1.302009000      1.103197000
H        4.468577000     -2.407592000     -0.473980000
H        8.515929000     -1.122238000      0.122328000
H        8.326050000      0.971633000     -1.162822000
H        6.304155000      1.947511000     -1.901278000
H        6.698445000     -2.749764000      0.229153000
H        5.401967000     -1.742755000     -1.808748000
O        4.987106000      0.868250000     -0.870963000
O        3.893885000     -0.236274000      0.740410000
126
3cox  E = -3287.178927
Zr      -0.412267000      2.053565000      0.789750000
Fe       0.802186000     -3.349011000     -0.333311000
S        0.385144000     -0.209675000     -1.793433000
S       -0.020433000     -0.886574000      2.068421000
O       -1.977010000      0.998246000      0.073540000
O        1.541159000      1.658272000      0.634627000
O       -0.614465000      1.922202000      2.709606000
O        0.661513000      5.270417000     -0.127519000
C        0.932550000     -1.849222000     -1.888752000
C        2.216588000     -2.263948000     -1.401813000
H        2.957038000     -1.616649000     -0.949347000
C        2.352359000     -3.663015000     -1.648549000
H        3.218755000     -4.263971000     -1.405144000
C        1.136190000     -4.128047000     -2.226191000
H        0.897820000     -5.150574000     -2.490421000
C        0.251951000     -3.018456000     -2.345014000
H       -0.770389000     -3.066968000     -2.684941000
C        0.175238000     -2.539196000      1.581173000
C       -0.861896000     -3.266992000      0.906679000
H       -1.822102000     -2.863242000      0.610055000
C       -0.418278000     -4.612452000      0.731629000
H       -0.986264000     -5.408040000      0.267118000
C        0.912252000     -4.704279000      1.233218000
H        1.551089000     -5.578102000      1.208477000
C        1.286917000     -3.422190000      1.725984000
H        2.258614000     -3.159111000      2.113180000
C       -2.677157000     -0.117162000     -0.189862000
C       -3.754793000     -0.559737000      0.624938000
C       -4.332514000     -1.790021000      0.294610000
H       -5.128813000     -2.158552000      0.928842000
C       -3.981018000     -2.568431000     -0.816292000
C       -3.009093000     -2.038597000     -1.658305000
H       -2.765676000     -2.539812000     -2.590276000
C       -2.352994000     -0.843208000     -1.357506000
C       -1.365710000     -0.292939000     -2.338816000
H       -1.578441000      0.756503000     -2.553663000
H       -1.401995000     -0.829295000     -3.292092000
C       -4.316612000      0.250318000      1.806295000
C       -3.371153000      0.143505000      3.013436000
H       -3.229700000     -0.904063000      3.304440000
H       -3.797907000      0.677198000      3.871885000
H       -2.393246000      0.574761000      2.800881000
C       -5.696553000     -0.271719000      2.247496000
H       -6.415631000     -0.283735000      1.420031000
H       -6.094910000      0.388560000      3.025163000
H       -5.647113000     -1.276107000      2.683127000
C       -4.508192000      1.728106000      1.413281000
H       -3.559640000      2.220948000      1.203949000
H       -4.994470000      2.269423000      2.232709000
H       -5.142593000      1.818082000      0.523683000
C       -4.682096000     -3.903832000     -1.076618000
C       -6.173787000     -3.649965000     -1.365726000
H       -6.295922000     -3.011241000     -2.247543000
H       -6.668538000     -3.155782000     -0.522767000
H       -6.695587000     -4.596049000     -1.552454000
C       -4.547809000     -4.805434000      0.165422000
H       -3.493569000     -5.001494000      0.396578000
H       -5.041648000     -5.768724000     -0.007172000
H       -5.003964000     -4.356409000      1.053434000
C       -4.071985000     -4.649058000     -2.271431000
H       -3.001449000     -4.844131000     -2.121167000
H       -4.194921000     -4.094657000     -3.209031000
H       -4.569274000     -5.616384000     -2.399883000
C        2.617879000      0.861493000      0.620122000
C        3.697215000      1.099968000     -0.271348000
C        4.746997000      0.177092000     -0.260770000
H        5.567205000      0.333044000     -0.950246000
C        4.830323000     -0.921286000      0.607419000
C        3.798421000     -1.063735000      1.530154000
H        3.854314000     -1.836506000      2.290889000
C        2.696580000     -0.204617000      1.542667000
C        1.660356000     -0.363723000      2.614127000
H        1.428184000      0.594276000      3.089566000
H        1.992558000     -1.054194000      3.395251000
C        6.034520000     -1.864344000      0.542982000
C        7.304031000     -1.093862000      0.953419000
H        7.490539000     -0.243900000      0.288183000
H        8.181851000     -1.749755000      0.913758000
H        7.210958000     -0.706437000      1.973985000
C        6.201857000     -2.394762000     -0.893601000
H        5.310801000     -2.947765000     -1.214868000
H        7.060360000     -3.073833000     -0.951499000
H        6.370942000     -1.589481000     -1.615526000
C        5.870454000     -3.070890000      1.477071000
H        5.822072000     -2.772625000      2.530617000
H        6.728439000     -3.743244000      1.370562000
H        4.966150000     -3.646494000      1.237120000
C        3.778264000      2.367597000     -1.136519000
C        5.098986000      2.443040000     -1.919404000
H        5.972123000      2.451520000     -1.256998000
H        5.120249000      3.374113000     -2.495961000
H        5.207718000      1.617379000     -2.633210000
C        3.712662000      3.601719000     -0.213581000
H        2.748429000      3.684649000      0.291434000
H        3.863648000      4.511868000     -0.805881000
H        4.504305000      3.560229000      0.543053000
C        2.634882000      2.425190000     -2.162716000
H        2.635153000      1.537493000     -2.804675000
H        2.763146000      3.303559000     -2.807090000
H        1.664142000      2.506100000     -1.672802000
C        1.156066000      5.812224000     -1.339453000
C       -0.832098000      2.695194000      3.864248000
H        0.005273000      2.562614000      4.560366000
H       -0.913117000      3.754531000      3.593781000
H       -1.757187000      2.370705000      4.354855000
H        0.496690000      6.581898000     -1.759997000
H        2.112017000      6.274216000     -1.089383000
H        1.328350000      5.024770000     -2.081496000
C       -3.429861000      4.393470000     -1.955767000
C       -2.569008000      3.205633000     -2.382862000
C       -1.070081000      3.471694000     -2.373851000
C       -3.105431000      4.946517000     -0.566630000
C       -1.728338000      5.604125000     -0.464579000
C       -0.580623000      4.658027000     -0.132343000
H       -3.328141000      5.201617000     -2.695062000
H       -2.768690000      2.355630000     -1.719997000
H       -0.828951000      4.426058000     -2.854787000
H       -3.184758000      4.156485000      0.189517000
H       -1.705419000      6.320913000      0.362769000
H       -4.482070000      4.084767000     -1.982535000
H       -2.848826000      2.899585000     -3.400440000
H       -0.515493000      2.693676000     -2.909648000
H       -3.863087000      5.694554000     -0.306827000
H       -1.515841000      6.173456000     -1.376104000
O       -0.507434000      3.466720000     -1.052386000
O       -0.739249000      4.049776000      1.065820000
126
TS2cox  E = -3287.1720704 Imaginary frequency =211.56i
Zr      -0.420839000      2.148812000      0.676688000
Fe       0.776883000     -3.440235000     -0.266133000
S        0.443736000     -0.324173000     -1.801507000
S       -0.067450000     -0.896484000      2.036136000
O       -1.921248000      0.979075000      0.040726000
O        1.504811000      1.648842000      0.575360000
O       -0.621667000      1.996841000      2.609777000
O        0.758576000      5.348700000      0.035105000
C        0.943588000     -1.978972000     -1.862654000
C        2.215274000     -2.413553000     -1.360006000
H        2.967956000     -1.771932000     -0.919787000
C        2.319581000     -3.821004000     -1.571405000
H        3.171930000     -4.435596000     -1.312540000
C        1.092744000     -4.271408000     -2.138137000
H        0.830450000     -5.294058000     -2.378026000
C        0.235502000     -3.143810000     -2.286842000
H       -0.786213000     -3.176486000     -2.629869000
C        0.137186000     -2.565655000      1.624517000
C       -0.893090000     -3.317842000      0.965021000
H       -1.851593000     -2.924252000      0.649537000
C       -0.446721000     -4.667364000      0.835375000
H       -1.011730000     -5.479219000      0.395969000
C        0.883052000     -4.738885000      1.342375000
H        1.523905000     -5.611524000      1.349495000
C        1.252564000     -3.439703000      1.794861000
H        2.221582000     -3.162472000      2.178612000
C       -2.642497000     -0.124820000     -0.212147000
C       -3.743057000     -0.526248000      0.593064000
C       -4.339169000     -1.752785000      0.283174000
H       -5.152415000     -2.091133000      0.912741000
C       -3.984601000     -2.562763000     -0.803628000
C       -2.990839000     -2.069592000     -1.642422000
H       -2.746284000     -2.594365000     -2.560803000
C       -2.314377000     -0.881624000     -1.358603000
C       -1.310236000     -0.367789000     -2.342834000
H       -1.497407000      0.684964000     -2.565820000
H       -1.362419000     -0.912486000     -3.290696000
C       -4.311443000      0.328369000      1.738362000
C       -3.370523000      0.274518000      2.951843000
H       -3.236084000     -0.759081000      3.291718000
H       -3.797701000      0.850100000      3.782652000
H       -2.389874000      0.688851000      2.720374000
C       -5.692170000     -0.175309000      2.196486000
H       -6.411680000     -0.215403000      1.370237000
H       -6.089600000      0.512813000      2.950252000
H       -5.643310000     -1.163979000      2.666876000
C       -4.504731000      1.786497000      1.277732000
H       -3.558297000      2.262620000      1.023229000
H       -4.970503000      2.370948000      2.079365000
H       -5.156904000      1.835449000      0.397853000
C       -4.704585000     -3.891846000     -1.044051000
C       -6.189969000     -3.621550000     -1.350008000
H       -6.295527000     -2.997510000     -2.244400000
H       -6.684533000     -3.104928000     -0.520512000
H       -6.724040000     -4.563270000     -1.523746000
C       -4.592989000     -4.770511000      0.216616000
H       -3.543573000     -4.981428000      0.456605000
H       -5.103809000     -5.727877000      0.060997000
H       -5.044676000     -4.294730000      1.092954000
C       -4.096971000     -4.669850000     -2.219049000
H       -3.031333000     -4.879975000     -2.055443000
H       -4.202468000     -4.131375000     -3.167995000
H       -4.609462000     -5.631039000     -2.333347000
C        2.577070000      0.845551000      0.576158000
C        3.659789000      1.064936000     -0.316297000
C        4.704354000      0.136641000     -0.288743000
H        5.526813000      0.276445000     -0.979031000
C        4.780217000     -0.946350000      0.599041000
C        3.745250000     -1.068054000      1.521570000
H        3.795763000     -1.827674000      2.295514000
C        2.645901000     -0.206057000      1.515086000
C        1.601710000     -0.344498000      2.582219000
H        1.357196000      0.626045000      3.024421000
H        1.935539000     -1.007701000      3.386094000
C        5.979642000     -1.896937000      0.554436000
C        7.251999000     -1.126163000      0.955210000
H        7.445265000     -0.289506000      0.275161000
H        8.126432000     -1.787347000      0.930591000
H        7.157527000     -0.719699000      1.968252000
C        6.148802000     -2.454099000     -0.871847000
H        5.258249000     -3.012655000     -1.184638000
H        7.006954000     -3.134756000     -0.915293000
H        6.319910000     -1.662587000     -1.608364000
C        5.806091000     -3.086206000      1.508784000
H        5.756677000     -2.769688000      2.556955000
H        6.660279000     -3.765457000      1.416031000
H        4.898799000     -3.660040000      1.276107000
C        3.759454000      2.328055000     -1.186966000
C        5.074360000      2.374394000     -1.981771000
H        5.954730000      2.371715000     -1.328829000
H        5.106679000      3.300301000     -2.566282000
H        5.159868000      1.541358000     -2.689952000
C        3.736198000      3.557564000     -0.255772000
H        2.781690000      3.654155000      0.265704000
H        3.900260000      4.467347000     -0.845897000
H        4.537236000      3.494957000      0.489476000
C        2.607978000      2.424703000     -2.201221000
H        2.596862000      1.555408000     -2.867746000
H        2.740136000      3.320788000     -2.821122000
H        1.640071000      2.504382000     -1.707439000
C        1.221122000      6.039873000     -1.125102000
C       -0.782272000      2.696153000      3.814352000
H        0.066189000      2.490851000      4.480474000
H       -0.832134000      3.774424000      3.622642000
H       -1.705139000      2.374634000      4.312406000
H        0.716388000      7.002332000     -1.252322000
H        2.282690000      6.211004000     -0.952568000
H        1.092287000      5.408971000     -2.008574000
C       -3.293585000      4.464232000     -1.970148000
C       -2.529680000      3.199581000     -2.366884000
C       -1.010343000      3.334572000     -2.370630000
C       -2.967435000      5.055709000     -0.593575000
C       -1.601339000      5.746110000     -0.501857000
C       -0.500478000      4.922031000      0.110877000
H       -3.135065000      5.239648000     -2.734416000
H       -2.798159000      2.382284000     -1.686671000
H       -0.714887000      4.242221000     -2.918415000
H       -3.040175000      4.288958000      0.185726000
H       -1.659010000      6.622996000      0.159637000
H       -4.365833000      4.232825000     -1.995604000
H       -2.851468000      2.898363000     -3.373728000
H       -0.545124000      2.495755000     -2.909916000
H       -3.736795000      5.798788000     -0.356353000
H       -1.297374000      6.122974000     -1.482370000
O       -0.455036000      3.383405000     -1.073863000
O       -0.732648000      4.216915000      1.157192000
126
4cox  E = -3287.1839513
Zr      -2.302357000     -0.757889000      0.327235000
Fe       3.784955000      1.090752000     -0.183836000
S        0.673143000      0.651310000     -1.721371000
S        1.271213000     -0.135451000      1.916758000
O       -0.649806000     -1.854369000      0.079643000
O       -1.599789000      1.113407000      0.596162000
O       -2.979369000     -1.794854000      1.819627000
O       -6.386506000      1.013298000      0.650092000
C        2.311681000      1.183458000     -1.797452000
C        2.698156000      2.471389000     -1.293935000
H        2.020115000      3.190572000     -0.851572000
C        4.100451000      2.633719000     -1.500309000
H        4.677494000      3.514280000     -1.249040000
C        4.602309000      1.418541000     -2.050449000
H        5.634684000      1.196202000     -2.288916000
C        3.508082000      0.515171000     -2.197023000
H        3.579699000     -0.505761000     -2.536364000
C        2.916321000      0.309580000      1.666799000
C        3.830678000     -0.596682000      1.027124000
H        3.575883000     -1.590162000      0.677317000
C        5.111937000      0.027369000      0.964410000
H        6.012586000     -0.418961000      0.563050000
C        4.977750000      1.349649000      1.479216000
H        5.754774000      2.101335000      1.536788000
C        3.619582000      1.534061000      1.874895000
H        3.197289000      2.450310000      2.255751000
C        0.497887000     -2.488563000     -0.167385000
C        0.971931000     -3.540756000      0.664277000
C        2.232242000     -4.065437000      0.366891000
H        2.619954000     -4.847828000      1.007408000
C        3.018493000     -3.677389000     -0.727941000
C        2.473900000     -2.715597000     -1.572980000
H        2.989244000     -2.444660000     -2.489203000
C        1.247474000     -2.105480000     -1.300752000
C        0.696019000     -1.103334000     -2.268851000
H       -0.371066000     -1.273439000     -2.447426000
H        1.206828000     -1.156713000     -3.235592000
C        0.120196000     -4.151591000      1.790696000
C       -0.151050000     -3.135424000      2.912648000
H        0.786488000     -2.797974000      3.367173000
H       -0.760770000     -3.603859000      3.694955000
H       -0.698207000     -2.266441000      2.548487000
C        0.807957000     -5.365483000      2.437412000
H        1.009901000     -6.162138000      1.711871000
H        0.147721000     -5.782542000      3.205587000
H        1.748343000     -5.095398000      2.932559000
C       -1.212114000     -4.649919000      1.194732000
H       -1.805251000     -3.827069000      0.796404000
H       -1.807561000     -5.141401000      1.973524000
H       -1.029804000     -5.376759000      0.394717000
C        4.378008000     -4.338030000     -0.974980000
C        4.166959000     -5.832972000     -1.282147000
H        3.537967000     -5.961993000     -2.170004000
H        3.679534000     -6.349503000     -0.448309000
H        5.127944000     -6.327771000     -1.467240000
C        5.264118000     -4.195526000      0.277382000
H        5.459724000     -3.140305000      0.504436000
H        6.230090000     -4.688917000      0.118000000
H        4.805621000     -4.647561000      1.162651000
C        5.123007000     -3.697405000     -2.153962000
H        5.286837000     -2.623627000     -1.990846000
H        4.585227000     -3.826515000     -3.100319000
H        6.105404000     -4.167142000     -2.272724000
C       -0.920920000      2.268555000      0.584236000
C       -1.234312000      3.335557000     -0.305177000
C       -0.413734000      4.465726000     -0.263674000
H       -0.631261000      5.274624000     -0.949536000
C        0.649092000      4.647144000      0.631963000
C        0.873398000      3.616711000      1.538570000
H        1.624576000      3.730720000      2.313398000
C        0.130634000      2.434456000      1.512398000
C        0.419104000      1.375248000      2.530658000
H       -0.509373000      0.950350000      2.928697000
H        0.988326000      1.773855000      3.376403000
C        1.457614000      5.948257000      0.626979000
C        0.555702000      7.097050000      1.117654000
H       -0.315550000      7.224631000      0.465857000
H        1.108438000      8.044186000      1.131341000
H        0.189634000      6.898091000      2.131071000
C        1.953404000      6.266553000     -0.796446000
H        2.620708000      5.481072000     -1.171214000
H        2.511908000      7.209827000     -0.799462000
H        1.130157000      6.372552000     -1.509862000
C        2.686598000      5.860925000      1.542859000
H        2.409087000      5.733778000      2.595502000
H        3.270244000      6.785235000      1.472688000
H        3.343491000      5.029063000      1.253965000
C       -2.484046000      3.328740000     -1.200921000
C       -2.620027000      4.618317000     -2.028314000
H       -2.700254000      5.510593000     -1.397357000
H       -3.536308000      4.562616000     -2.626672000
H       -1.783980000      4.754832000     -2.724734000
C       -3.717359000      3.247002000     -0.280522000
H       -3.674455000      2.384305000      0.383359000
H       -4.634792000      3.176447000     -0.879730000
H       -3.789327000      4.148760000      0.338160000
C       -2.473290000      2.169263000     -2.211268000
H       -1.626283000      2.262236000     -2.899113000
H       -3.394691000      2.187018000     -2.806718000
H       -2.411027000      1.186871000     -1.745183000
C       -7.740691000      1.067364000      0.178525000
C       -3.839687000     -2.020514000      2.896346000
H       -3.273946000     -2.022102000      3.836714000
H       -4.610726000     -1.239244000      2.948341000
H       -4.328111000     -2.997380000      2.785609000
H       -8.199539000      0.074440000      0.181093000
H       -8.260596000      1.711832000      0.886847000
H       -7.786355000      1.510106000     -0.820654000
C       -5.469134000     -3.149015000     -1.705280000
C       -3.972678000     -3.478106000     -1.791016000
C       -3.048122000     -2.381452000     -2.310357000
C       -5.856631000     -2.144108000     -0.608613000
C       -5.809621000     -0.669212000     -1.075824000
C       -5.492605000      0.222133000      0.086318000
H       -5.832742000     -2.798386000     -2.681875000
H       -3.611965000     -3.790832000     -0.800596000
H       -3.388003000     -2.038611000     -3.299421000
H       -5.182296000     -2.278007000      0.245719000
H       -6.731860000     -0.394740000     -1.591280000
H       -6.000404000     -4.088033000     -1.507648000
H       -3.846239000     -4.345627000     -2.453205000
H       -2.039772000     -2.806144000     -2.435984000
H       -6.867607000     -2.358502000     -0.241283000
H       -4.968310000     -0.541985000     -1.762294000
O       -2.973569000     -1.264563000     -1.457451000
O       -4.368425000      0.229067000      0.595130000
144
5cox  E = -3672.2097175
Zr       1.934642000     -0.771885000      0.623697000
Fe      -4.130767000      0.638669000     -0.804762000
S       -0.881865000     -0.404291000     -1.700189000
S       -1.764235000      0.684584000      1.701999000
O        1.045694000      1.032791000      0.505479000
O        0.341722000     -2.034758000      0.734916000
O        2.274354000     -0.529839000      2.539913000
C       -2.534152000     -0.135101000     -2.105806000
C       -3.548653000     -1.102447000     -1.788390000
H       -3.371639000     -2.045642000     -1.282992000
C       -4.799394000     -0.619565000     -2.279981000
H       -5.744809000     -1.143326000     -2.223962000
C       -4.584408000      0.685267000     -2.811878000
H       -5.335919000      1.343201000     -3.229576000
C       -3.199866000      0.999917000     -2.660163000
H       -2.735343000      1.939785000     -2.918367000
C       -3.385727000      0.984179000      1.212526000
C       -3.681212000      2.193320000      0.487167000
H       -2.955917000      2.964710000      0.255368000
C       -5.067291000      2.193827000      0.153800000
H       -5.591908000      2.983076000     -0.369029000
C       -5.618876000      0.954636000      0.591695000
H       -6.640128000      0.620890000      0.458252000
C       -4.578635000      0.199982000      1.209754000
H       -4.671994000     -0.805634000      1.583979000
C        0.466391000      2.182957000      0.190107000
C        0.431286000      3.290855000      1.087094000
C       -0.293937000      4.412627000      0.676801000
H       -0.346491000      5.257113000      1.352678000
C       -0.954723000      4.535093000     -0.555360000
C       -0.852018000      3.454659000     -1.426796000
H       -1.291190000      3.507808000     -2.419007000
C       -0.165138000      2.292518000     -1.070121000
C       -0.021472000      1.181079000     -2.061327000
H        1.016138000      0.838790000     -2.074868000
H       -0.294694000      1.500310000     -3.072392000
C        1.169881000      3.298224000      2.440286000
C        0.648599000      2.207913000      3.391567000
H       -0.411190000      2.358992000      3.618622000
H        1.206578000      2.254069000      4.335271000
H        0.798331000      1.210292000      2.975686000
C        1.026735000      4.645759000      3.166332000
H        1.426022000      5.480911000      2.577876000
H        1.591488000      4.607720000      4.104241000
H       -0.015164000      4.867664000      3.425437000
C        2.671252000      3.063587000      2.206601000
H        2.850139000      2.087073000      1.760202000
H        3.210138000      3.100191000      3.161224000
H        3.084300000      3.844269000      1.558795000
C       -1.703176000      5.825970000     -0.901229000
C       -0.694657000      6.988303000     -0.980412000
H        0.062214000      6.792966000     -1.748925000
H       -0.175071000      7.134825000     -0.027303000
H       -1.204069000      7.926342000     -1.232128000
C       -2.750630000      6.134751000      0.185716000
H       -3.500645000      5.336958000      0.248499000
H       -3.273823000      7.070671000     -0.043682000
H       -2.297909000      6.244284000      1.176331000
C       -2.434696000      5.725083000     -2.246460000
H       -3.161976000      4.902525000     -2.249210000
H       -1.740426000      5.575018000     -3.081571000
H       -2.983940000      6.652425000     -2.442374000
C       -0.839212000     -2.656053000      0.740314000
C       -1.092384000     -3.838246000     -0.021806000
C       -2.385406000     -4.363752000     -0.005120000
H       -2.585426000     -5.236180000     -0.614953000
C       -3.433691000     -3.872581000      0.783732000
C       -3.127818000     -2.786795000      1.593423000
H       -3.855619000     -2.424276000      2.313129000
C       -1.881128000     -2.156171000      1.557800000
C       -1.658443000     -0.986257000      2.463353000
H       -0.628564000     -0.963621000      2.839086000
H       -2.333856000     -1.012954000      3.324182000
C       -4.808331000     -4.544555000      0.747350000
C       -4.675399000     -6.024619000      1.153723000
H       -4.015728000     -6.575289000      0.474917000
H       -5.655119000     -6.517036000      1.136838000
H       -4.264325000     -6.113088000      2.165432000
C       -5.376081000     -4.453847000     -0.682176000
H       -5.511265000     -3.405783000     -0.977924000
H       -6.351981000     -4.950498000     -0.742324000
H       -4.715031000     -4.927309000     -1.415857000
C       -5.807867000     -3.873483000      1.698283000
H       -5.476463000     -3.921335000      2.741890000
H       -6.776543000     -4.381686000      1.638445000
H       -5.975795000     -2.821184000      1.434340000
C        0.012770000     -4.579215000     -0.786173000
C       -0.474511000     -5.893005000     -1.418021000
H       -0.875409000     -6.590114000     -0.673195000
H        0.373018000     -6.387360000     -1.906833000
H       -1.237150000     -5.726396000     -2.187959000
C        1.129919000     -4.945414000      0.210102000
H        1.488895000     -4.068012000      0.746926000
H        1.971607000     -5.411360000     -0.321123000
H        0.762888000     -5.664259000      0.951360000
C        0.555714000     -3.702289000     -1.921228000
H       -0.237286000     -3.467511000     -2.640568000
H        1.350252000     -4.234148000     -2.462259000
H        0.955593000     -2.762468000     -1.544333000
C        3.208215000     -0.578971000      3.570144000
H        2.700488000     -0.528766000      4.543124000
H        3.787064000     -1.512376000      3.522745000
H        3.904953000      0.269722000      3.502371000
C        5.173117000      4.410824000     -1.000633000
C        3.705779000      4.237276000     -1.397202000
C        3.386071000      2.902837000     -2.045515000
C        5.709328000      3.381739000     -0.003848000
C        5.607197000      1.920392000     -0.480458000
C        4.222027000      1.347548000     -0.365955000
H        5.788374000      4.371479000     -1.911647000
H        3.032723000      4.362214000     -0.540700000
H        4.132081000      2.612711000     -2.796435000
H        5.203562000      3.478811000      0.963175000
H        6.250957000      1.274719000      0.120459000
H        5.313234000      5.413856000     -0.580604000
H        3.436913000      5.019800000     -2.118087000
H        2.405776000      2.932934000     -2.523788000
H        6.769036000      3.590977000      0.180365000
H        5.941125000      1.844828000     -1.525158000
O        3.231629000      1.828509000     -1.093447000
O        3.975588000      0.424360000      0.411234000
O        4.523026000     -4.340124000      1.377039000
C        5.271323000     -5.449989000      0.864332000
H        4.623923000     -6.119569000      0.290396000
H        6.114153000     -5.112524000      0.253900000
H        5.644894000     -5.971536000      1.745181000
C        5.143465000     -1.989967000     -2.773765000
C        4.160474000     -0.844282000     -3.031745000
C        2.686054000     -1.074347000     -2.683163000
C        5.265694000     -2.411644000     -1.305443000
C        4.205823000     -3.461400000     -0.912789000
C        4.005095000     -3.431704000      0.569581000
H        4.864763000     -2.859053000     -3.386908000
H        4.507044000      0.053938000     -2.507456000
H        2.361676000     -2.026053000     -3.137404000
H        5.149674000     -1.531630000     -0.663244000
H        4.475362000     -4.448201000     -1.295324000
H        6.130446000     -1.673549000     -3.134846000
H        4.198030000     -0.603399000     -4.103700000
H        2.105498000     -0.290229000     -3.197721000
H        6.263025000     -2.823950000     -1.107054000
H        3.241294000     -3.178615000     -1.334610000
O        2.366190000     -1.064907000     -1.329173000
O        3.381566000     -2.517237000      1.108856000
144
TS3cox E = -3672.1806077 Imaginary frequency =207.13i
Zr       1.837569000     -0.429800000      0.792163000
Fe      -4.401760000      0.621416000     -0.403529000
S       -1.326516000     -0.388548000     -1.709136000
S       -1.728148000      0.660472000      1.854138000
O        0.885239000      1.265905000      0.258020000
O        0.349405000     -1.807445000      0.497370000
O        1.680463000     -0.387389000      2.726723000
C       -3.015617000     -0.119694000     -1.926564000
C       -3.970587000     -1.098809000     -1.486127000
H       -3.716812000     -2.044484000     -1.022501000
C       -5.279696000     -0.616847000     -1.785541000
H       -6.205651000     -1.145342000     -1.599252000
C       -5.146605000      0.694643000     -2.327218000
H       -5.951892000      1.354884000     -2.623283000
C       -3.756575000      1.013263000     -2.377828000
H       -3.340524000      1.958889000     -2.686743000
C       -3.389271000      0.948782000      1.513540000
C       -3.784761000      2.160374000      0.845629000
H       -3.104021000      2.944393000      0.535469000
C       -5.203099000      2.153097000      0.698588000
H       -5.797285000      2.944894000      0.260978000
C       -5.683339000      0.901878000      1.184231000
H       -6.710615000      0.560066000      1.181428000
C       -4.563752000      0.148438000      1.647859000
H       -4.600851000     -0.860341000      2.025518000
C        0.148668000      2.343019000     -0.044124000
C        0.068360000      3.507872000      0.782694000
C       -0.807563000      4.518613000      0.374969000
H       -0.893687000      5.392252000      1.007588000
C       -1.557437000      4.512212000     -0.808138000
C       -1.398728000      3.399714000     -1.623128000
H       -1.883219000      3.361669000     -2.594065000
C       -0.592917000      2.321819000     -1.249363000
C       -0.483633000      1.169627000     -2.196528000
H        0.552144000      0.829908000     -2.278573000
H       -0.821506000      1.444515000     -3.200953000
C        0.937122000      3.746118000      2.032066000
C        0.656446000      2.711709000      3.131594000
H       -0.375446000      2.793216000      3.490234000
H        1.325318000      2.889469000      3.982891000
H        0.821019000      1.691640000      2.789971000
C        0.699540000      5.131913000      2.657501000
H        0.932068000      5.948938000      1.964247000
H        1.361805000      5.242856000      3.523093000
H       -0.327615000      5.259234000      3.020448000
C        2.416616000      3.683983000      1.618277000
H        2.686358000      2.701214000      1.243018000
H        3.055479000      3.905739000      2.482739000
H        2.630023000      4.423612000      0.836889000
C       -2.450378000      5.702914000     -1.166894000
C       -1.571043000      6.952002000     -1.368325000
H       -0.844485000      6.789192000     -2.172291000
H       -1.013954000      7.201837000     -0.459003000
H       -2.187719000      7.819444000     -1.633006000
C       -3.455587000      5.966613000     -0.029572000
H       -4.124555000      5.108723000      0.110936000
H       -4.075556000      6.840121000     -0.263677000
H       -2.957414000      6.161671000      0.925487000
C       -3.248714000      5.455829000     -2.453871000
H       -3.890573000      4.569057000     -2.365397000
H       -2.595410000      5.325587000     -3.324391000
H       -3.898181000      6.313610000     -2.659934000
C       -0.790898000     -2.509366000      0.556751000
C       -1.040457000     -3.626666000     -0.294550000
C       -2.288346000     -4.248854000     -0.221350000
H       -2.480339000     -5.082097000     -0.885758000
C       -3.294462000     -3.900620000      0.687814000
C       -2.990105000     -2.864252000      1.561738000
H       -3.684433000     -2.605442000      2.354911000
C       -1.789078000     -2.152802000      1.495174000
C       -1.575758000     -1.054957000      2.492095000
H       -0.546420000     -1.039556000      2.867372000
H       -2.245642000     -1.164788000      3.350873000
C       -4.611753000     -4.679980000      0.726681000
C       -4.325682000     -6.131376000      1.157705000
H       -3.650210000     -6.632186000      0.455604000
H       -5.255197000     -6.711786000      1.201143000
H       -3.858221000     -6.156881000      2.148320000
C       -5.263634000     -4.683185000     -0.669044000
H       -5.516551000     -3.664662000     -0.987903000
H       -6.190081000     -5.269315000     -0.654995000
H       -4.609634000     -5.119423000     -1.430971000
C       -5.614678000     -4.065940000      1.712592000
H       -5.248303000     -4.094862000      2.745093000
H       -6.554643000     -4.627914000      1.686070000
H       -5.845141000     -3.023812000      1.453899000
C        0.057736000     -4.249657000     -1.165257000
C       -0.434425000     -5.455273000     -1.982344000
H       -0.787172000     -6.274106000     -1.345567000
H        0.397482000     -5.845826000     -2.579609000
H       -1.236356000     -5.182349000     -2.678472000
C        1.143414000     -4.764033000     -0.200033000
H        1.572084000     -3.950684000      0.389784000
H        1.941388000     -5.268868000     -0.757828000
H        0.711246000     -5.492037000      0.495358000
C        0.631702000     -3.242402000     -2.172334000
H       -0.135066000     -2.931196000     -2.889145000
H        1.456649000     -3.695969000     -2.735813000
H        0.997898000     -2.346369000     -1.670899000
C        2.525633000     -0.194749000      3.833074000
H        1.917454000     -0.010675000      4.726797000
H        3.138495000     -1.090802000      3.992063000
H        3.186920000      0.663075000      3.663726000
C        7.026795000      2.545915000     -0.213465000
C        5.880314000      3.420541000     -0.723954000
C        4.820566000      2.670879000     -1.520037000
C        6.594741000      1.370457000      0.665607000
C        5.670993000      0.375786000     -0.057907000
C        4.236053000      0.850300000     -0.010010000
H        7.584761000      2.153689000     -1.077068000
H        5.373715000      3.922343000      0.110434000
H        5.268617000      1.985826000     -2.251524000
H        6.091192000      1.727013000      1.572669000
H        5.676640000     -0.586681000      0.457431000
H        7.731197000      3.173393000      0.345942000
H        6.290048000      4.209908000     -1.367405000
H        4.181822000      3.369066000     -2.066196000
H        7.489197000      0.830186000      0.997259000
H        6.013477000      0.217681000     -1.083942000
O        3.897630000      1.976999000     -0.668587000
O        3.638285000      0.692460000      1.123090000
O        5.198670000     -3.219683000      1.272923000
C        6.229503000     -4.057178000      0.734260000
H        5.814059000     -4.902196000      0.177877000
H        6.898125000     -3.476250000      0.094754000
H        6.778526000     -4.427070000      1.599973000
C        4.521037000     -2.181311000     -3.178619000
C        4.159923000     -0.691636000     -3.197106000
C        3.025541000     -0.232584000     -2.286464000
C        5.103965000     -2.717788000     -1.858733000
C        4.014464000     -3.230723000     -0.889744000
C        4.145013000     -2.848841000      0.559651000
H        3.645012000     -2.779561000     -3.465563000
H        5.059778000     -0.105570000     -2.970668000
H        2.113784000     -0.793239000     -2.541420000
H        5.704118000     -1.934757000     -1.389574000
H        3.958094000     -4.324928000     -0.940053000
H        5.263368000     -2.343570000     -3.969878000
H        3.876067000     -0.417986000     -4.222821000
H        2.815785000      0.832133000     -2.470462000
H        5.793826000     -3.537844000     -2.084203000
H        3.039857000     -2.860721000     -1.192358000
O        3.294031000     -0.420393000     -0.914433000
O        3.283736000     -2.213844000      1.166714000
144
6cox  E = -3672.1823563
Zr      -1.882627000      0.218375000      0.920990000
Fe       4.424618000     -0.130523000     -0.326852000
S        1.276464000      0.636728000     -1.604231000
S        1.764508000     -0.496668000      1.929901000
O       -0.748886000     -1.316858000      0.282837000
O       -0.554991000      1.774781000      0.668858000
O       -1.723349000      0.097390000      2.844682000
C        2.982715000      0.532183000     -1.830355000
C        3.842397000      1.579842000     -1.352912000
H        3.501415000      2.482255000     -0.859907000
C        5.190988000      1.230369000     -1.659908000
H        6.063669000      1.834992000     -1.449423000
C        5.180403000     -0.068051000     -2.247393000
H        6.043769000     -0.641309000     -2.560553000
C        3.825794000     -0.510871000     -2.317629000
H        3.499648000     -1.480103000     -2.659055000
C        3.442783000     -0.617928000      1.574961000
C        3.947485000     -1.763197000      0.864860000
H        3.341809000     -2.595187000      0.524818000
C        5.359590000     -1.621085000      0.724860000
H        6.024401000     -2.339183000      0.262427000
C        5.722886000     -0.349130000      1.256037000
H        6.714691000      0.084818000      1.269461000
C        4.538332000      0.282234000      1.740636000
H        4.482704000      1.275599000      2.155653000
C        0.079433000     -2.303212000     -0.080630000
C        0.272065000     -3.498471000      0.680428000
C        1.240459000     -4.395936000      0.220425000
H        1.415091000     -5.288835000      0.806380000
C        1.977794000     -4.255029000     -0.962379000
C        1.703408000     -3.124609000     -1.720044000
H        2.169684000     -2.992695000     -2.691803000
C        0.802551000     -2.149221000     -1.286628000
C        0.572700000     -0.963755000     -2.168425000
H       -0.491655000     -0.716108000     -2.217720000
H        0.917379000     -1.152033000     -3.190363000
C       -0.570000000     -3.885385000      1.909903000
C       -0.370012000     -2.900389000      3.070300000
H        0.669196000     -2.911118000      3.417130000
H       -1.011341000     -3.188425000      3.912463000
H       -0.625998000     -1.880249000      2.792188000
C       -0.212827000     -5.281804000      2.449280000
H       -0.370205000     -6.070018000      1.703580000
H       -0.865231000     -5.505374000      3.300468000
H        0.820435000     -5.341420000      2.812380000
C       -2.051546000     -3.926807000      1.497992000
H       -2.414487000     -2.956676000      1.168430000
H       -2.665154000     -4.248878000      2.349228000
H       -2.200294000     -4.642977000      0.680688000
C        2.984264000     -5.330041000     -1.380443000
C        2.240133000     -6.657414000     -1.621814000
H        1.487978000     -6.542430000     -2.410315000
H        1.727193000     -7.001772000     -0.717506000
H        2.941883000     -7.442454000     -1.928380000
C        4.028893000     -5.526791000     -0.265321000
H        4.602404000     -4.606580000     -0.098826000
H        4.736499000     -6.318129000     -0.539779000
H        3.568129000     -5.810407000      0.686406000
C        3.731432000     -4.950752000     -2.665906000
H        4.282390000     -4.007974000     -2.548935000
H        3.053313000     -4.852421000     -3.521517000
H        4.460710000     -5.728924000     -2.916229000
C        0.503738000      2.591687000      0.724711000
C        0.622307000      3.747855000     -0.102474000
C        1.798707000      4.496457000     -0.028961000
H        1.891721000      5.361972000     -0.673045000
C        2.851696000      4.231466000      0.855170000
C        2.672659000      3.146842000      1.705632000
H        3.406221000      2.940753000      2.478658000
C        1.549741000      2.318173000      1.639514000
C        1.461224000      1.182221000      2.612223000
H        0.445296000      1.060377000      3.003976000
H        2.132930000      1.335289000      3.462946000
C        4.080313000      5.144384000      0.900636000
C        3.654203000      6.532030000      1.417352000
H        2.906617000      6.990162000      0.760541000
H        4.516605000      7.207713000      1.468304000
H        3.217848000      6.455644000      2.419494000
C        4.686338000      5.291934000     -0.507901000
H        5.034959000      4.325623000     -0.892107000
H        5.546358000      5.971371000     -0.481601000
H        3.969141000      5.698546000     -1.228077000
C        5.172833000      4.590833000      1.825684000
H        4.841724000      4.536429000      2.869019000
H        6.050883000      5.245319000      1.798608000
H        5.495489000      3.589402000      1.510429000
C       -0.545769000      4.263128000     -0.952974000
C       -0.197015000      5.532383000     -1.746855000
H        0.067304000      6.371659000     -1.094054000
H       -1.071338000      5.840673000     -2.331636000
H        0.625445000      5.365125000     -2.452322000
C       -1.677586000      4.631021000      0.025728000
H       -2.012011000      3.760137000      0.593586000
H       -2.527587000      5.060316000     -0.518587000
H       -1.325570000      5.383843000      0.739553000
C       -1.010688000      3.218204000     -1.978470000
H       -0.221046000      3.012477000     -2.708128000
H       -1.888687000      3.585079000     -2.525030000
H       -1.264694000      2.275531000     -1.491524000
C       -2.535311000     -0.302280000      3.923385000
H       -1.899826000     -0.644129000      4.748496000
H       -3.139973000      0.547806000      4.261941000
H       -3.201922000     -1.117221000      3.617379000
C       -6.587054000     -3.313893000     -0.148549000
C       -5.344072000     -4.014572000     -0.695675000
C       -4.462571000     -3.133408000     -1.571827000
C       -6.295156000     -2.056890000      0.671815000
C       -5.586636000     -0.952521000     -0.123172000
C       -4.076380000     -1.154382000     -0.161377000
H       -7.243123000     -3.044635000     -0.990397000
H       -4.721459000     -4.393189000      0.124547000
H       -5.063097000     -2.562706000     -2.295635000
H       -5.683339000     -2.299570000      1.548671000
H       -5.727229000      0.006792000      0.381672000
H       -7.155606000     -4.021561000      0.467348000
H       -5.653164000     -4.884346000     -1.290395000
H       -3.761389000     -3.748330000     -2.143066000
H       -7.243009000     -1.656198000      1.050899000
H       -6.014436000     -0.868989000     -1.127442000
O       -3.607659000     -2.273467000     -0.818196000
O       -3.545097000     -1.038535000      1.056034000
O       -5.498767000      2.648012000      1.452585000
C       -6.625804000      3.388762000      0.966407000
H       -6.315133000      4.278346000      0.411122000
H       -7.257705000      2.753516000      0.341478000
H       -7.175275000      3.690180000      1.857897000
C       -4.870354000      1.829184000     -3.058273000
C       -4.353072000      0.388782000     -3.149870000
C       -3.157209000      0.012343000     -2.285049000
C       -5.459112000      2.252798000     -1.701278000
C       -4.388424000      2.823688000     -0.743854000
C       -4.440136000      2.398295000      0.699108000
H       -4.072544000      2.527924000     -3.347378000
H       -5.176787000     -0.307177000     -2.951596000
H       -2.336256000      0.716364000     -2.465416000
H       -5.971783000      1.399415000     -1.252058000
H       -4.421411000      3.919792000     -0.764812000
H       -5.651940000      1.939267000     -3.819853000
H       -4.050869000      0.200320000     -4.189379000
H       -2.804736000     -0.993272000     -2.540483000
H       -6.226812000      3.014552000     -1.871809000
H       -3.393269000      2.547927000     -1.080519000
O       -3.405062000      0.059901000     -0.879587000
O       -3.498157000      1.840167000      1.259988000
144
7cox  E = -3672.1844388
Zr      -1.341343000     -1.046151000      0.388532000
Fe       3.746589000      1.764917000     -0.068259000
S        1.084644000      0.548563000     -1.947590000
S        1.261964000      0.216093000      1.921696000
O        0.202770000     -2.143763000     -0.322659000
O       -1.443518000      0.939788000      0.134100000
O       -1.222847000     -1.262816000      2.285039000
C        2.525322000      1.495411000     -1.841852000
C        2.510482000      2.841177000     -1.341781000
H        1.628262000      3.377111000     -1.015264000
C        3.844801000      3.344902000     -1.378289000
H        4.151940000      4.339279000     -1.081369000
C        4.696629000      2.295939000     -1.829722000
H        5.773952000      2.337908000     -1.928600000
C        3.889399000      1.149973000     -2.083586000
H        4.256221000      0.179246000     -2.376174000
C        2.838687000      0.905092000      1.715602000
C        3.938008000      0.135903000      1.205968000
H        3.882314000     -0.895772000      0.880020000
C        5.107250000      0.954647000      1.237957000
H        6.100209000      0.648455000      0.935153000
C        4.722611000      2.248576000      1.694314000
H        5.364590000      3.115123000      1.790164000
C        3.321972000      2.226168000      1.954059000
H        2.726960000      3.073651000      2.256304000
C        1.495692000     -2.497799000     -0.351756000
C        2.080635000     -3.412771000      0.561797000
C        3.468028000     -3.587560000      0.478711000
H        3.934378000     -4.237127000      1.209559000
C        4.294009000     -3.015945000     -0.494988000
C        3.659645000     -2.233177000     -1.455772000
H        4.222549000     -1.845198000     -2.299036000
C        2.295360000     -1.953803000     -1.384695000
C        1.663082000     -1.120981000     -2.454922000
H        0.733076000     -1.576697000     -2.804883000
H        2.320007000     -1.007580000     -3.322988000
C        1.318611000     -4.212510000      1.636543000
C        1.407498000     -3.450515000      2.969296000
H        2.452416000     -3.323821000      3.276450000
H        0.884705000     -3.998747000      3.762547000
H        0.955488000     -2.460437000      2.879511000
C        1.958487000     -5.606693000      1.821333000
H        2.006302000     -6.152711000      0.872293000
H        1.353814000     -6.192561000      2.521732000
H        2.966929000     -5.566070000      2.244025000
C       -0.158459000     -4.468275000      1.280990000
H       -0.785477000     -3.592318000      1.450431000
H       -0.555601000     -5.263657000      1.920894000
H       -0.271930000     -4.783582000      0.238956000
C        5.798957000     -3.296736000     -0.500028000
C        6.035389000     -4.785667000     -0.816705000
H        5.622862000     -5.044795000     -1.798151000
H        5.559471000     -5.432919000     -0.072144000
H        7.108070000     -5.013182000     -0.824142000
C        6.396177000     -2.968338000      0.881486000
H        6.244480000     -1.912481000      1.136614000
H        7.474410000     -3.165785000      0.886133000
H        5.950105000     -3.569715000      1.679901000
C        6.535337000     -2.448221000     -1.545868000
H        6.375722000     -1.374417000     -1.376927000
H        6.220582000     -2.688467000     -2.567938000
H        7.612670000     -2.636793000     -1.487204000
C       -0.978474000      2.196482000      0.151973000
C       -1.362748000      3.144371000     -0.836051000
C       -0.801248000      4.421332000     -0.739179000
H       -1.069862000      5.151665000     -1.491838000
C        0.061923000      4.837700000      0.284646000
C        0.356691000      3.899784000      1.269602000
H        0.954990000      4.184861000      2.129564000
C       -0.131784000      2.592417000      1.210988000
C        0.175794000      1.647618000      2.334525000
H       -0.724893000      1.133416000      2.686075000
H        0.614817000      2.171123000      3.189284000
C        0.600073000      6.271154000      0.302686000
C       -0.573176000      7.249022000      0.505418000
H       -1.310705000      7.164484000     -0.300036000
H       -0.212560000      8.284348000      0.522201000
H       -1.086391000      7.049665000      1.452750000
C        1.298128000      6.582415000     -1.034938000
H        2.145740000      5.907053000     -1.203161000
H        1.680493000      7.609708000     -1.034501000
H        0.620318000      6.484534000     -1.888932000
C        1.618647000      6.488728000      1.429622000
H        1.171008000      6.354698000      2.421094000
H        2.008608000      7.511254000      1.386110000
H        2.472845000      5.804300000      1.338664000
C       -2.433691000      2.849654000     -1.903156000
C       -2.693535000      4.062124000     -2.810860000
H       -3.066116000      4.928318000     -2.251935000
H       -3.460227000      3.797981000     -3.547230000
H       -1.798031000      4.362392000     -3.368145000
C       -3.754309000      2.507307000     -1.189634000
H       -3.670389000      1.563041000     -0.651847000
H       -4.558853000      2.394678000     -1.926229000
H       -4.044324000      3.301819000     -0.492565000
C       -2.042552000      1.673002000     -2.810551000
H       -1.129807000      1.893677000     -3.373417000
H       -2.848812000      1.480477000     -3.529033000
H       -1.894838000      0.763362000     -2.230502000
C       -1.492375000     -1.641405000      3.613915000
H       -0.779970000     -1.138366000      4.279929000
H       -2.515634000     -1.363972000      3.874798000
H       -1.367460000     -2.724730000      3.717375000
C       -2.407227000     -4.493724000     -2.606786000
C       -1.465180000     -3.354788000     -2.998471000
C       -2.104399000     -1.975347000     -2.974313000
C       -3.130242000     -4.307483000     -1.268018000
C       -4.191353000     -3.203771000     -1.281760000
C       -3.651999000     -1.815561000     -0.953883000
H       -3.159544000     -4.633633000     -3.396949000
H       -0.613589000     -3.332333000     -2.307882000
H       -3.047443000     -1.938872000     -3.532497000
H       -2.412015000     -4.112908000     -0.462775000
H       -4.940837000     -3.392147000     -0.507962000
H       -1.826688000     -5.423895000     -2.572343000
H       -1.066863000     -3.535539000     -4.006032000
H       -1.446286000     -1.215898000     -3.408891000
H       -3.625433000     -5.250584000     -1.010749000
H       -4.716024000     -3.209871000     -2.243151000
O       -2.352708000     -1.550143000     -1.631231000
O       -3.260654000     -1.717046000      0.347210000
O       -3.671716000      0.799499000      3.140664000
C       -3.558794000      2.092654000      2.554979000
H       -3.283777000      2.031945000      1.500756000
H       -4.481733000      2.672574000      2.667847000
H       -2.759343000      2.597478000      3.100731000
C       -7.266552000     -0.455671000     -0.134699000
C       -6.894381000     -1.245022000     -1.398124000
C       -5.615576000     -0.795507000     -2.093553000
C       -6.443536000     -0.792939000      1.128938000
C       -5.470069000      0.308839000      1.529752000
C       -4.613958000     -0.084496000      2.709283000
H       -7.203561000      0.620314000     -0.354320000
H       -6.844826000     -2.314221000     -1.159157000
H       -5.729141000      0.240134000     -2.431448000
H       -5.867207000     -1.711921000      0.985779000
H       -6.008061000      1.238670000      1.761701000
H       -8.325745000     -0.651204000      0.068774000
H       -7.697392000     -1.138640000     -2.141286000
H       -5.416415000     -1.403768000     -2.985905000
H       -7.111578000     -0.992435000      1.973576000
H       -4.806124000      0.531440000      0.689678000
O       -4.475345000     -0.742239000     -1.238689000
O       -4.698408000     -1.141131000      3.288477000
144
TS4cox E = -3672.1659507 Imaginary frequency =213.42i
Zr      -1.350282000     -0.393855000      0.195373000
Fe       4.362145000      0.733067000      0.172191000
S        1.515422000      0.496376000     -1.838447000
S        1.481471000     -0.131509000      2.015302000
O       -0.103395000     -1.873605000     -0.323139000
O       -0.812768000      1.527075000      0.270181000
O       -1.516024000     -0.727680000      2.111097000
C        3.164855000      0.970040000     -1.625888000
C        3.532522000      2.218547000     -1.022153000
H        2.839175000      2.967620000     -0.661482000
C        4.957066000      2.305488000     -1.010529000
H        5.534436000      3.139685000     -0.633591000
C        5.474618000      1.087715000     -1.538311000
H        6.518796000      0.815194000     -1.625803000
C        4.372851000      0.253641000     -1.884291000
H        4.445602000     -0.758990000     -2.248184000
C        3.196600000      0.053958000      1.882009000
C        4.028676000     -0.969767000      1.314386000
H        3.676503000     -1.910754000      0.909749000
C        5.387634000     -0.544340000      1.410637000
H        6.250173000     -1.110951000      1.084433000
C        5.397100000      0.767931000      1.965809000
H        6.266504000      1.392210000      2.129215000
C        4.048403000      1.147195000      2.223171000
H        3.727816000      2.109025000      2.590702000
C        1.010388000     -2.613021000     -0.394828000
C        1.250498000     -3.727572000      0.451496000
C        2.500224000     -4.346395000      0.336023000
H        2.716188000     -5.172675000      1.001540000
C        3.482492000     -4.001326000     -0.601361000
C        3.158142000     -2.981650000     -1.490987000
H        3.833769000     -2.733732000     -2.303963000
C        1.954436000     -2.282315000     -1.392913000
C        1.629443000     -1.242827000     -2.420693000
H        0.629508000     -1.404526000     -2.828631000
H        2.329418000     -1.275712000     -3.261405000
C        0.223633000     -4.283886000      1.455787000
C        0.271833000     -3.460150000      2.753268000
H        1.280474000     -3.467140000      3.183154000
H       -0.415217000     -3.887218000      3.494621000
H       -0.021947000     -2.425198000      2.572844000
C        0.537889000     -5.750671000      1.812159000
H        0.599994000     -6.383624000      0.919224000
H       -0.261495000     -6.143657000      2.448999000
H        1.468203000     -5.858098000      2.380401000
C       -1.210309000     -4.263727000      0.886451000
H       -1.644662000     -3.264028000      0.907462000
H       -1.858529000     -4.904533000      1.494701000
H       -1.240575000     -4.632283000     -0.145547000
C        4.812563000     -4.758179000     -0.639042000
C        4.551161000     -6.232439000     -1.001778000
H        4.070745000     -6.311853000     -1.983326000
H        3.897770000     -6.717866000     -0.269005000
H        5.492840000     -6.793301000     -1.034122000
C        5.486250000     -4.682925000      0.744427000
H        5.689958000     -3.642395000      1.025880000
H        6.439675000     -5.223972000      0.734851000
H        4.864863000     -5.123769000      1.530535000
C        5.781805000     -4.166124000     -1.671055000
H        5.996622000     -3.109190000     -1.463176000
H        5.393693000     -4.246352000     -2.693081000
H        6.732998000     -4.708420000     -1.641878000
C       -0.004060000      2.583386000      0.417486000
C       -0.077255000      3.696907000     -0.460733000
C        0.858677000      4.717840000     -0.272709000
H        0.832944000      5.562239000     -0.950156000
C        1.810409000      4.741829000      0.757305000
C        1.777329000      3.682065000      1.659207000
H        2.421120000      3.694171000      2.533158000
C        0.902948000      2.604703000      1.498675000
C        0.867463000      1.523141000      2.536223000
H       -0.161589000      1.274417000      2.815599000
H        1.402744000      1.818094000      3.444069000
C        2.789398000      5.913300000      0.877178000
C        2.008385000      7.192089000      1.234559000
H        1.264796000      7.433741000      0.467320000
H        2.688956000      8.047312000      1.324251000
H        1.480512000      7.072007000      2.187131000
C        3.521480000      6.122078000     -0.462368000
H        4.089946000      5.228011000     -0.745592000
H        4.225161000      6.959019000     -0.384381000
H        2.831646000      6.349466000     -1.281212000
C        3.849644000      5.665961000      1.959219000
H        3.408830000      5.592358000      2.959976000
H        4.561431000      6.498246000      1.980247000
H        4.417941000      4.746742000      1.762036000
C       -1.201916000      3.845063000     -1.497980000
C       -1.125960000      5.190959000     -2.236494000
H       -1.207442000      6.044544000     -1.553529000
H       -1.959724000      5.258834000     -2.943842000
H       -0.201074000      5.293278000     -2.816831000
C       -2.554621000      3.798159000     -0.757028000
H       -2.740587000      2.818417000     -0.311992000
H       -3.366895000      4.016392000     -1.461273000
H       -2.589547000      4.555531000      0.034531000
C       -1.153555000      2.734258000     -2.559792000
H       -0.196300000      2.742055000     -3.092684000
H       -1.950986000      2.893852000     -3.296838000
H       -1.305900000      1.749455000     -2.120122000
C       -2.437889000     -1.054094000      3.119545000
H       -2.488110000     -0.239960000      3.854861000
H       -3.433975000     -1.212753000      2.688703000
H       -2.119323000     -1.970042000      3.631203000
C       -3.152945000     -3.153718000     -2.895705000
C       -1.861547000     -2.357564000     -3.086152000
C       -2.019550000     -0.841848000     -3.031631000
C       -3.915556000     -2.901022000     -1.589964000
C       -4.680305000     -1.575759000     -1.539942000
C       -3.992525000     -0.447244000     -0.832158000
H       -3.827621000     -2.965580000     -3.744392000
H       -1.141484000     -2.652803000     -2.313826000
H       -2.836743000     -0.525366000     -3.697520000
H       -3.242760000     -2.967062000     -0.728160000
H       -5.584375000     -1.698817000     -0.926990000
H       -2.900416000     -4.220572000     -2.945019000
H       -1.421552000     -2.622959000     -4.057949000
H       -1.114459000     -0.342095000     -3.409679000
H       -4.644979000     -3.707389000     -1.458202000
H       -4.994665000     -1.271226000     -2.541929000
O       -2.279353000     -0.357334000     -1.732611000
O       -3.458416000     -0.648745000      0.319989000
O       -7.552759000     -1.132076000      2.916075000
C       -8.289924000     -0.077550000      3.528297000
H       -7.626440000      0.679527000      3.961268000
H       -8.985137000      0.395112000      2.825309000
H       -8.862192000     -0.549124000      4.328631000
C       -7.372746000      1.599972000     -1.107749000
C       -6.525014000      1.114070000     -2.301302000
C       -5.017924000      1.294868000     -2.187285000
C       -7.721110000      0.512362000     -0.071326000
C       -6.785913000      0.446904000      1.151037000
C       -6.855869000     -0.930874000      1.781456000
H       -6.882529000      2.451242000     -0.615921000
H       -6.770998000      0.067979000     -2.517709000
H       -4.769340000      2.358051000     -2.161610000
H       -7.724193000     -0.466768000     -0.565718000
H       -7.017847000      1.260214000      1.844263000
H       -8.312390000      1.991107000     -1.513766000
H       -6.809094000      1.677296000     -3.200591000
H       -4.491582000      0.854151000     -3.039687000
H       -8.746875000      0.666720000      0.285608000
H       -5.748352000      0.573861000      0.840353000
O       -4.446163000      0.798902000     -0.966275000
O       -6.318438000     -1.885595000      1.262426000
144
8cox  E = -3672.1906934
Zr      -1.013282000     -0.963570000     -0.325745000
Fe       3.369742000      2.080846000      0.026355000
S        1.151086000      0.458651000     -2.154775000
S        0.815494000      0.418447000      1.789721000
O        0.641326000     -2.107875000     -0.268408000
O       -1.519853000      0.998352000     -0.384726000
O       -1.695756000     -1.142060000      1.525126000
C        2.413693000      1.610802000     -1.852800000
C        2.148816000      2.950381000     -1.409700000
H        1.169416000      3.365581000     -1.207319000
C        3.395475000      3.638635000     -1.315182000
H        3.523396000      4.670244000     -1.014766000
C        4.433090000      2.717971000     -1.640151000
H        5.497799000      2.913350000     -1.617605000
C        3.830861000      1.464644000     -1.942656000
H        4.359735000      0.549369000     -2.156661000
C        2.364909000      1.200639000      1.725511000
C        3.570965000      0.509435000      1.365598000
H        3.638602000     -0.532029000      1.076692000
C        4.658353000      1.426056000      1.487823000
H        5.698366000      1.198615000      1.294016000
C        4.126079000      2.693374000      1.862786000
H        4.682755000      3.613194000      1.990577000
C        2.714417000      2.560624000      1.980926000
H        2.022350000      3.362845000      2.183258000
C        1.958837000     -2.307787000     -0.262772000
C        2.586013000     -3.098796000      0.735644000
C        3.981399000     -3.165225000      0.706513000
H        4.479394000     -3.737692000      1.479802000
C        4.783531000     -2.563459000     -0.275697000
C        4.120280000     -1.898994000     -1.303970000
H        4.680384000     -1.507450000     -2.148509000
C        2.730485000     -1.759585000     -1.308362000
C        2.042867000     -1.118796000     -2.475071000
H        1.214082000     -1.741081000     -2.828010000
H        2.728565000     -0.957546000     -3.312680000
C        1.771566000     -3.903193000      1.759986000
C        1.028625000     -2.965874000      2.725388000
H        1.730147000     -2.303540000      3.246250000
H        0.496574000     -3.554455000      3.483091000
H        0.296392000     -2.348727000      2.206115000
C        2.665805000     -4.827285000      2.601480000
H        3.230083000     -5.533124000      1.980654000
H        2.037192000     -5.414862000      3.279353000
H        3.373048000     -4.266262000      3.224070000
C        0.753538000     -4.794984000      1.016938000
H        0.036650000     -4.200937000      0.446456000
H        0.197018000     -5.401308000      1.742279000
H        1.266930000     -5.477920000      0.329678000
C        6.307247000     -2.696098000     -0.208261000
C        6.699761000     -4.179225000     -0.349475000
H        6.352739000     -4.583265000     -1.306971000
H        6.264743000     -4.789652000      0.449058000
H        7.789232000     -4.294746000     -0.302779000
C        6.807851000     -2.161554000      1.147041000
H        6.543890000     -1.104095000      1.270661000
H        7.898639000     -2.248631000      1.214134000
H        6.379776000     -2.711693000      1.991146000
C        7.005689000     -1.900465000     -1.319030000
H        6.755678000     -0.832246000     -1.269602000
H        6.744742000     -2.271527000     -2.316883000
H        8.092256000     -1.989920000     -1.213563000
C       -1.235707000      2.294127000     -0.258845000
C       -1.609796000      3.243365000     -1.249672000
C       -1.180356000      4.560016000     -1.063600000
H       -1.432360000      5.288404000     -1.824739000
C       -0.469335000      5.013835000      0.057946000
C       -0.224058000      4.078820000      1.059428000
H        0.225094000      4.392352000      1.997724000
C       -0.589034000      2.738103000      0.915622000
C       -0.390522000      1.785477000      2.053639000
H       -1.296726000      1.198695000      2.240078000
H       -0.115780000      2.304092000      2.977285000
C       -0.050546000      6.482819000      0.159160000
C       -1.308915000      7.368950000      0.230486000
H       -1.937468000      7.247350000     -0.658203000
H       -1.031108000      8.427412000      0.302249000
H       -1.914976000      7.112879000      1.106551000
C        0.776334000      6.869940000     -1.081524000
H        1.680993000      6.254165000     -1.155886000
H        1.085330000      7.920229000     -1.023410000
H        0.211376000      6.743282000     -2.010574000
C        0.806840000      6.753015000      1.402818000
H        0.254960000      6.565947000      2.331146000
H        1.120561000      7.802398000      1.418017000
H        1.715067000      6.135403000      1.408747000
C       -2.511017000      2.869483000     -2.436599000
C       -2.920479000      4.102282000     -3.257696000
H       -3.443759000      4.850060000     -2.650298000
H       -3.604237000      3.790107000     -4.054713000
H       -2.060973000      4.582320000     -3.740986000
C       -3.803027000      2.221267000     -1.898967000
H       -3.576065000      1.318267000     -1.328741000
H       -4.458952000      1.950983000     -2.736363000
H       -4.349857000      2.914915000     -1.249677000
C       -1.800998000      1.889231000     -3.384730000
H       -0.850525000      2.307365000     -3.737155000
H       -2.430805000      1.704655000     -4.264702000
H       -1.606020000      0.928828000     -2.906490000
C       -2.429764000     -1.980052000      2.368115000
H       -2.240105000     -1.711779000      3.415712000
H       -3.506906000     -1.876196000      2.174005000
H       -2.148914000     -3.033120000      2.227234000
C       -1.965329000     -4.739698000     -3.309452000
C       -1.077952000     -3.491908000     -3.179720000
C       -1.842612000     -2.150305000     -3.205611000
C       -2.640842000     -5.235985000     -2.019912000
C       -3.791212000     -4.377694000     -1.478560000
C       -3.329027000     -3.093774000     -0.849200000
H       -2.728388000     -4.577646000     -4.086183000
H       -0.511207000     -3.544196000     -2.243389000
H       -2.921100000     -2.325684000     -3.038831000
H       -1.886968000     -5.357027000     -1.233505000
H       -4.343952000     -4.926598000     -0.701124000
H       -1.345698000     -5.567324000     -3.675543000
H       -0.338607000     -3.496471000     -3.990457000
H       -1.784025000     -1.695926000     -4.205089000
H       -3.056117000     -6.231922000     -2.214179000
H       -4.518704000     -4.163665000     -2.269288000
O       -1.372894000     -1.227867000     -2.272803000
O       -2.178015000     -2.962957000     -0.432050000
O      -11.297627000      2.574943000     -1.502150000
C      -11.889472000      3.849068000     -1.220379000
H      -11.893848000      4.041471000     -0.143510000
H      -11.335849000      4.649699000     -1.719689000
H      -12.908636000      3.791167000     -1.603510000
C       -7.513793000     -0.523388000     -1.323369000
C       -6.096962000     -0.717882000     -0.783804000
C       -5.488128000     -2.031981000     -1.222928000
C       -8.080456000      0.841026000     -0.933394000
C       -9.492763000      1.064121000     -1.458893000
C      -10.021761000      2.436269000     -1.103508000
H       -7.507699000     -0.617042000     -2.419521000
H       -5.450912000      0.094482000     -1.133662000
H       -5.445057000     -2.103260000     -2.316390000
H       -7.426717000      1.637315000     -1.309769000
H      -10.192713000      0.314316000     -1.068215000
H       -8.171222000     -1.321652000     -0.949248000
H       -6.097077000     -0.673939000      0.312439000
H       -6.041237000     -2.891537000     -0.827650000
H       -8.080898000      0.948214000      0.158544000
H       -9.531746000      0.963293000     -2.552192000
O       -4.134300000     -2.055137000     -0.707795000
O       -9.390644000      3.303854000     -0.541708000
108
cred(cred_spin1)  E = -2902.3863217
Zr       0.000305000      2.416879000      0.001232000
Fe      -0.002610000     -2.520633000     -0.004974000
S        0.059215000      0.334629000     -1.992324000
S       -0.064776000      0.329912000      1.989261000
O       -1.973710000      1.985327000     -0.205519000
O        1.973508000      1.980678000      0.209388000
O       -0.096023000      3.556473000      1.588826000
O        0.108910000      3.556726000     -1.584214000
C        0.331979000     -1.375303000     -1.657716000
C        1.567639000     -1.883943000     -1.148767000
H        2.399747000     -1.292706000     -0.796516000
C        1.486293000     -3.305308000     -1.161016000
H        2.244084000     -3.979659000     -0.784433000
C        0.209154000     -3.677480000     -1.671532000
H       -0.179244000     -4.684780000     -1.752621000
C       -0.509764000     -2.486236000     -1.980463000
H       -1.528640000     -2.434015000     -2.331400000
C       -0.336843000     -1.379433000      1.650695000
C       -1.572664000     -1.887175000      1.141372000
H       -2.405277000     -1.295269000      0.791584000
C       -1.490947000     -3.308520000      1.149744000
H       -2.248813000     -3.982082000      0.771884000
C       -0.213465000     -3.681648000      1.658693000
H        0.175284000     -4.689035000      1.736991000
C        0.505317000     -2.491000000      1.970229000
H        1.524438000     -2.439427000      2.320457000
C       -2.888920000      1.028713000     -0.376139000
C       -3.993809000      0.890112000      0.503593000
C       -4.834513000     -0.205533000      0.295896000
H       -5.665642000     -0.346582000      0.976582000
C       -4.678046000     -1.136877000     -0.741624000
C       -3.644138000     -0.904917000     -1.644289000
H       -3.516044000     -1.548496000     -2.509552000
C       -2.756323000      0.158518000     -1.476304000
C       -1.703491000      0.429286000     -2.505518000
H       -1.764796000      1.466759000     -2.854042000
H       -1.820407000     -0.221771000     -3.377274000
C       -4.282011000      1.921344000      1.604398000
C       -3.153768000      1.946242000      2.651096000
H       -2.962614000      0.941948000      3.046355000
H       -3.440947000      2.592265000      3.490740000
H       -2.224491000      2.339542000      2.238312000
C       -5.593766000      1.614852000      2.343984000
H       -6.454806000      1.590271000      1.665207000
H       -5.780809000      2.401309000      3.083841000
H       -5.548937000      0.662008000      2.885534000
C       -4.421753000      3.317452000      0.964444000
H       -3.503002000      3.609364000      0.450873000
H       -4.634007000      4.064601000      1.739446000
H       -5.246896000      3.331804000      0.242136000
C       -5.639153000     -2.323283000     -0.855055000
C       -7.061239000     -1.806365000     -1.143434000
H       -7.086532000     -1.245979000     -2.085009000
H       -7.414922000     -1.140294000     -0.348833000
H       -7.768294000     -2.642026000     -1.221081000
C       -5.640669000     -3.111765000      0.468568000
H       -4.634623000     -3.475627000      0.705623000
H       -6.312065000     -3.976681000      0.398797000
H       -5.977206000     -2.498614000      1.310903000
C       -5.234473000     -3.287311000     -1.978311000
H       -4.221571000     -3.680237000     -1.824789000
H       -5.273174000     -2.807600000     -2.963346000
H       -5.922924000     -4.139786000     -2.003038000
C        2.887154000      1.022928000      0.380961000
C        3.993179000      0.883422000     -0.497241000
C        4.832623000     -0.212986000     -0.288608000
H        5.664643000     -0.354640000     -0.968091000
C        4.673754000     -1.144371000      0.748511000
C        3.638450000     -0.911899000      1.649440000
H        3.508559000     -1.555535000      2.514418000
C        2.751723000      0.152274000      1.480339000
C        1.696581000      0.423084000      2.507267000
H        1.757326000      1.460253000      2.856763000
H        1.810751000     -0.228908000      3.378693000
C        5.634087000     -2.331260000      0.863530000
C        7.056093000     -1.814978000      1.153482000
H        7.411130000     -1.149370000      0.359102000
H        7.762611000     -2.650983000      1.232307000
H        7.080494000     -1.254283000      2.094896000
C        5.636819000     -3.120189000     -0.459817000
H        4.630924000     -3.483976000     -0.697664000
H        6.307969000     -3.985217000     -0.389086000
H        5.974274000     -2.507386000     -1.302035000
C        5.227618000     -3.294725000      1.986624000
H        5.265085000     -2.814618000      2.971513000
H        5.915821000     -4.147362000      2.012630000
H        4.214849000     -3.687504000      1.831880000
C        4.283271000      1.914228000     -1.597918000
C        5.595380000      1.606555000     -2.336337000
H        6.455828000      1.581493000     -1.656830000
H        5.783664000      2.392657000     -3.076262000
H        5.550267000      0.653579000     -2.877630000
C        4.423363000      3.310417000     -0.958228000
H        3.504164000      3.603069000     -0.445877000
H        4.637102000      4.057203000     -1.733187000
H        5.247662000      3.324353000     -0.234958000
C        3.155774000      1.939679000     -2.645423000
H        2.963964000      0.935385000     -3.040414000
H        3.444001000      2.585104000     -3.485174000
H        2.226797000      2.333938000     -2.232877000
C       -0.611844000      4.110602000     -2.641963000
C        0.663762000      4.133621000      2.606880000
H        1.734252000      3.909357000      2.479035000
H        0.536920000      5.224760000      2.605269000
H        0.337836000      3.752035000      3.585382000
H       -0.273823000      3.681751000     -3.596635000
H       -1.690357000      3.918339000     -2.530790000
H       -0.456932000      5.197353000     -2.680739000
108
cred_spin3 E = -2902.3559929
Zr       0.000016000      2.420949000     -0.001401000
Fe       0.002397000     -2.503050000      0.007068000
S       -0.061555000      0.377583000      2.084007000
S        0.068806000      0.370652000     -2.079492000
O        1.968843000      1.980648000      0.218696000
O       -1.967614000      1.975055000     -0.222858000
O        0.108522000      3.571226000     -1.577678000
O       -0.121234000      3.571786000      1.572335000
C       -0.355607000     -1.339708000      1.820690000
C       -1.588427000     -1.834133000      1.267350000
H       -2.402917000     -1.227512000      0.900654000
C       -1.518548000     -3.244779000      1.294894000
H       -2.275572000     -3.928882000      0.935483000
C       -0.253155000     -3.612098000      1.866278000
H        0.109761000     -4.623634000      2.000179000
C        0.419270000     -2.439471000      2.277817000
H        1.417575000     -2.392900000      2.683847000
C        0.360594000     -1.346253000     -1.810604000
C        1.593241000     -1.840151000     -1.256610000
H        2.408923000     -1.233136000     -0.893450000
C        1.521796000     -3.250801000     -1.278933000
H        2.278315000     -3.934469000     -0.917610000
C        0.255633000     -3.618695000     -1.848313000
H       -0.108564000     -4.630270000     -1.978385000
C       -0.415770000     -2.446777000     -2.263466000
H       -1.414399000     -2.400560000     -2.668606000
C        2.877115000      1.016505000      0.392332000
C        3.984158000      0.869587000     -0.482339000
C        4.807480000     -0.240320000     -0.278259000
H        5.641275000     -0.387552000     -0.954227000
C        4.627732000     -1.179704000      0.747806000
C        3.598205000     -0.934250000      1.652546000
H        3.459530000     -1.580150000      2.513833000
C        2.735566000      0.150976000      1.495216000
C        1.715480000      0.465169000      2.544909000
H        1.802254000      1.511740000      2.858619000
H        1.850706000     -0.158670000      3.433588000
C        4.293800000      1.905333000     -1.573011000
C        3.176297000      1.949525000     -2.630193000
H        2.979038000      0.950051000     -3.034705000
H        3.477934000      2.598222000     -3.462663000
H        2.247257000      2.349839000     -2.223526000
C        5.609380000      1.589828000     -2.301852000
H        6.462990000      1.549185000     -1.614529000
H        5.813231000      2.380351000     -3.032887000
H        5.558826000      0.642296000     -2.852072000
C        4.441963000      3.295330000     -0.921860000
H        3.521399000      3.593337000     -0.414924000
H        4.669294000      4.045753000     -1.689375000
H        5.260253000      3.296005000     -0.191674000
C        5.570428000     -2.381135000      0.859161000
C        6.987157000     -1.886782000      1.207594000
H        6.986886000     -1.351504000      2.164035000
H        7.371434000     -1.203212000      0.442423000
H        7.683817000     -2.731138000      1.285754000
C        5.610247000     -3.136137000     -0.483056000
H        4.609483000     -3.479050000     -0.767541000
H        6.266500000     -4.012201000     -0.409486000
H        5.987922000     -2.508700000     -1.296878000
C        5.116741000     -3.368876000      1.942720000
H        4.099496000     -3.733161000      1.752147000
H        5.140947000     -2.919977000      2.942628000
H        5.786291000     -4.236475000      1.959447000
C       -2.874695000      1.010289000     -0.398007000
C       -3.983267000      0.862784000      0.474667000
C       -4.805881000     -0.247310000      0.268938000
H       -5.640886000     -0.394934000      0.943348000
C       -4.624034000     -1.186292000     -0.757114000
C       -3.592460000     -0.940742000     -1.659480000
H       -3.452232000     -1.586346000     -2.520759000
C       -2.730134000      0.144440000     -1.500180000
C       -1.706580000      0.458055000     -2.546773000
H       -1.791898000      1.504418000     -2.861565000
H       -1.838582000     -0.166637000     -3.435352000
C       -5.566912000     -2.387353000     -0.871060000
C       -6.983543000     -1.892176000     -1.218781000
H       -7.368172000     -1.210314000     -0.452277000
H       -7.680157000     -2.736373000     -1.299007000
H       -6.982974000     -1.354820000     -2.174053000
C       -5.606977000     -3.144956000      0.469673000
H       -4.606422000     -3.489646000      0.752769000
H       -6.264228000     -4.020163000      0.394750000
H       -5.983373000     -2.518622000      1.284932000
C       -5.113399000     -3.373063000     -1.956512000
H       -5.136711000     -2.921929000     -2.955433000
H       -5.783602000     -4.240113000     -1.975442000
H       -4.096589000     -3.738670000     -1.766168000
C       -4.294464000      1.897716000      1.565635000
C       -5.610661000      1.581303000      2.292916000
H       -6.463575000      1.541043000      1.604711000
H       -5.815447000      2.371129000      3.024448000
H       -5.560414000      0.633285000      2.842328000
C       -4.442134000      3.288215000      0.915483000
H       -3.520925000      3.586759000      0.410038000
H       -4.670608000      4.037964000      1.683330000
H       -5.259488000      3.289336000      0.184256000
C       -3.177865000      1.941292000      2.623830000
H       -2.980107000      0.941400000      3.027134000
H       -3.480586000      2.588575000      3.457016000
H       -2.249066000      2.342920000      2.217925000
C        0.597277000      4.147483000      2.620419000
C       -0.649001000      4.171029000     -2.584809000
H       -1.721030000      3.954465000     -2.457514000
H       -0.511815000      5.260666000     -2.566746000
H       -0.328698000      3.800680000     -3.569287000
H        0.266065000      3.727316000      3.581147000
H        1.677235000      3.964600000      2.508575000
H        0.430983000      5.232865000      2.644863000
108
cred_spin5 E = -2902.3572479
Zr      -0.082820000      2.457275000      0.005345000
Fe       0.526241000     -2.517893000      0.242937000
S       -0.071419000      0.507091000      2.187355000
S        0.101782000      0.415520000     -2.052618000
O        1.915332000      2.094025000      0.191876000
O       -2.024902000      1.907397000     -0.249609000
O       -0.044352000      3.619213000     -1.566460000
O       -0.302482000      3.592962000      1.567606000
C       -0.306493000     -1.228958000      1.994939000
C       -1.380139000     -1.817586000      1.263239000
H       -2.124295000     -1.284557000      0.689009000
C       -1.286312000     -3.227560000      1.422738000
H       -1.950152000     -3.955054000      0.974766000
C       -0.154232000     -3.509259000      2.235490000
H        0.204533000     -4.490456000      2.520423000
C        0.445842000     -2.275390000      2.598710000
H        1.331591000     -2.160948000      3.206091000
C        0.492109000     -1.292368000     -1.839535000
C        1.782467000     -1.736245000     -1.440191000
H        2.634629000     -1.107678000     -1.228060000
C        1.764717000     -3.167126000     -1.438848000
H        2.615578000     -3.806745000     -1.242217000
C        0.461537000     -3.585603000     -1.834267000
H        0.114241000     -4.608853000     -1.905014000
C       -0.323501000     -2.432169000     -2.076422000
H       -1.378094000     -2.423816000     -2.302999000
C        2.820172000      1.127998000      0.358656000
C        3.927564000      0.973416000     -0.512057000
C        4.728270000     -0.159612000     -0.325084000
H        5.556271000     -0.312017000     -1.005397000
C        4.512616000     -1.120980000      0.671752000
C        3.505108000     -0.849972000      1.597491000
H        3.358273000     -1.500702000      2.453282000
C        2.684062000      0.269385000      1.470000000
C        1.724294000      0.645413000      2.553350000
H        1.820475000      1.711693000      2.788590000
H        1.917182000      0.083688000      3.471975000
C        4.257201000      2.021351000     -1.584561000
C        3.142492000      2.104173000     -2.642514000
H        2.942690000      1.119412000     -3.080467000
H        3.449812000      2.778421000     -3.452339000
H        2.212652000      2.492319000     -2.225229000
C        5.569134000      1.696524000     -2.315261000
H        6.419680000      1.629155000     -1.626177000
H        5.788829000      2.496051000     -3.031767000
H        5.504157000      0.759662000     -2.882066000
C        4.425470000      3.396137000     -0.906452000
H        3.508362000      3.698186000     -0.395245000
H        4.665910000      4.157771000     -1.658764000
H        5.242059000      3.370236000     -0.174796000
C        5.389722000     -2.371796000      0.776248000
C        6.670807000     -2.022397000      1.556344000
H        6.427850000     -1.668277000      2.564897000
H        7.230201000     -1.228226000      1.048601000
H        7.325541000     -2.898704000      1.647641000
C        5.778269000     -2.888820000     -0.620627000
H        4.891821000     -3.062128000     -1.240995000
H        6.327568000     -3.833698000     -0.532752000
H        6.428400000     -2.189351000     -1.156216000
C        4.648799000     -3.505084000      1.506928000
H        3.674688000     -3.704927000      1.042847000
H        4.477742000     -3.274146000      2.564235000
H        5.242198000     -4.426173000      1.473271000
C       -2.891839000      0.914223000     -0.459723000
C       -4.006228000      0.704877000      0.394460000
C       -4.781647000     -0.431488000      0.157427000
H       -5.612875000     -0.629921000      0.823702000
C       -4.563082000     -1.332244000     -0.895342000
C       -3.533148000     -1.026164000     -1.780055000
H       -3.366280000     -1.637783000     -2.662104000
C       -2.701609000      0.076589000     -1.576732000
C       -1.653866000      0.425397000     -2.588674000
H       -1.769698000      1.464305000     -2.918121000
H       -1.722736000     -0.216171000     -3.472724000
C       -5.458289000     -2.565282000     -1.043927000
C       -6.913101000     -2.121210000     -1.287639000
H       -7.293565000     -1.513281000     -0.459671000
H       -7.570417000     -2.993670000     -1.392112000
H       -6.987604000     -1.523200000     -2.203095000
C       -5.387993000     -3.403720000      0.246681000
H       -4.359248000     -3.725762000      0.443944000
H       -6.017827000     -4.297871000      0.158958000
H       -5.730675000     -2.839389000      1.120193000
C       -5.023136000     -3.458152000     -2.213568000
H       -5.098909000     -2.937605000     -3.175484000
H       -5.669764000     -4.341472000     -2.267341000
H       -3.990908000     -3.809004000     -2.090997000
C       -4.378755000      1.709461000      1.494420000
C       -5.686173000      1.323613000      2.203287000
H       -6.529055000      1.253084000      1.505369000
H       -5.934764000      2.093708000      2.942345000
H       -5.597719000      0.371812000      2.741169000
C       -4.583502000      3.098358000      0.856087000
H       -3.671027000      3.442986000      0.363894000
H       -4.854854000      3.829392000      1.628189000
H       -5.391696000      3.069322000      0.115462000
C       -3.277296000      1.796579000      2.564332000
H       -3.032496000      0.803877000      2.959313000
H       -3.616756000      2.420473000      3.401181000
H       -2.369085000      2.246220000      2.163660000
C       -0.113898000      4.054182000      2.866218000
C       -0.884529000      4.213005000     -2.510900000
H       -1.928422000      3.892405000     -2.369918000
H       -0.843532000      5.307210000     -2.423033000
H       -0.564150000      3.937551000     -3.525826000
H       -0.514292000      3.330831000      3.591919000
H        0.955861000      4.205543000      3.074793000
H       -0.633255000      5.010990000      3.009431000
108
cred_spin7 E = -2902.2494183
Zr      -0.190697000      2.516918000     -0.029835000
Fe       1.061909000     -2.525541000      0.317325000
S       -0.159493000      0.635535000      2.194842000
S        0.124082000      0.372542000     -1.948115000
O        1.813303000      2.208666000      0.169685000
O       -2.102696000      1.871684000     -0.322449000
O       -0.170693000      3.614380000     -1.646907000
O       -0.481541000      3.688953000      1.490328000
C       -0.279301000     -1.103569000      2.037574000
C       -1.115058000     -1.767144000      1.098935000
H       -1.726735000     -1.279964000      0.354154000
C       -1.033560000     -3.155961000      1.366624000
H       -1.552460000     -3.933845000      0.821691000
C       -0.161560000     -3.341702000      2.479375000
H        0.144621000     -4.295421000      2.889561000
C        0.292497000     -2.084419000      2.902541000
H        1.005046000     -1.895570000      3.693758000
C        0.608083000     -1.312311000     -1.837416000
C        1.951352000     -1.746063000     -2.059170000
H        2.813852000     -1.097267000     -2.115142000
C        1.945761000     -3.147244000     -2.106919000
H        2.818086000     -3.777261000     -2.213548000
C        0.614333000     -3.603881000     -1.891641000
H        0.289447000     -4.635646000     -1.849970000
C       -0.220767000     -2.475114000     -1.741949000
H       -1.288998000     -2.482164000     -1.594503000
C        2.706112000      1.234384000      0.375099000
C        3.788198000      0.999836000     -0.511771000
C        4.572698000     -0.130680000     -0.261356000
H        5.385803000     -0.348797000     -0.944577000
C        4.379298000     -1.007501000      0.815671000
C        3.383569000     -0.671379000      1.730647000
H        3.227481000     -1.265531000      2.624416000
C        2.583982000      0.457677000      1.543504000
C        1.622719000      0.885724000      2.599053000
H        1.673237000      1.967955000      2.762858000
H        1.819242000      0.385883000      3.551489000
C        4.150793000      2.001554000     -1.619764000
C        3.037187000      2.141127000     -2.671724000
H        2.801788000      1.174833000     -3.131665000
H        3.368755000      2.818787000     -3.469138000
H        2.120871000      2.552762000     -2.247377000
C        5.434511000      1.593165000     -2.358558000
H        6.292469000      1.509069000     -1.681100000
H        5.678548000      2.356779000     -3.105753000
H        5.317785000      0.641219000     -2.891629000
C        4.401799000      3.375776000     -0.964715000
H        3.504747000      3.736977000     -0.455416000
H        4.682369000      4.111324000     -1.729166000
H        5.217569000      3.313721000     -0.234586000
C        5.251719000     -2.255754000      0.964569000
C        6.735524000     -1.854212000      1.046063000
H        6.913410000     -1.193901000      1.902777000
H        7.066501000     -1.328209000      0.143870000
H        7.366326000     -2.744542000      1.161502000
C        5.020298000     -3.169410000     -0.251626000
H        3.967711000     -3.475982000     -0.275323000
H        5.648159000     -4.067325000     -0.188326000
H        5.250099000     -2.660273000     -1.194655000
C        4.889881000     -3.058737000      2.221133000
H        3.838498000     -3.375699000      2.192668000
H        5.060823000     -2.481670000      3.138100000
H        5.511526000     -3.959926000      2.277101000
C       -2.920371000      0.833025000     -0.511079000
C       -4.032143000      0.590595000      0.337905000
C       -4.733128000     -0.599209000      0.137959000
H       -5.556449000     -0.823479000      0.805837000
C       -4.451966000     -1.524192000     -0.878954000
C       -3.438467000     -1.187556000     -1.770946000
H       -3.216698000     -1.822263000     -2.624341000
C       -2.673908000     -0.030961000     -1.596767000
C       -1.602763000      0.318552000     -2.580335000
H       -1.731196000      1.342952000     -2.948040000
H       -1.604357000     -0.358592000     -3.439347000
C       -5.259869000     -2.820619000     -0.976750000
C       -6.741447000     -2.490103000     -1.238286000
H       -7.165071000     -1.874128000     -0.437674000
H       -7.335985000     -3.410095000     -1.302888000
H       -6.855972000     -1.940246000     -2.179441000
C       -5.133070000     -3.596370000      0.348588000
H       -4.083572000     -3.825300000      0.566079000
H       -5.689136000     -4.540720000      0.295703000
H       -5.527318000     -3.024993000      1.195395000
C       -4.760274000     -3.728569000     -2.108332000
H       -4.864557000     -3.253048000     -3.090606000
H       -5.346489000     -4.654371000     -2.128109000
H       -3.707783000     -4.005956000     -1.969992000
C       -4.483639000      1.615693000      1.388098000
C       -5.784262000      1.186806000      2.084714000
H       -6.604276000      1.038067000      1.372044000
H       -6.093568000      1.972598000      2.783195000
H       -5.655975000      0.265820000      2.666351000
C       -4.749363000      2.963460000      0.686889000
H       -3.845864000      3.338301000      0.200063000
H       -5.079053000      3.709325000      1.421113000
H       -5.536639000      2.858748000     -0.069183000
C       -3.414502000      1.809075000      2.476244000
H       -3.129850000      0.849840000      2.923248000
H       -3.805141000      2.453417000      3.274356000
H       -2.520524000      2.285010000      2.073940000
C       -0.401996000      4.209985000      2.777791000
C       -1.020004000      4.145200000     -2.620605000
H       -2.049082000      3.775272000     -2.492292000
H       -1.035249000      5.241656000     -2.556553000
H       -0.665143000      3.864224000     -3.622326000
H       -0.749801000      3.469455000      3.513212000
H        0.634054000      4.487653000      3.021179000
H       -1.031408000      5.105332000      2.865206000
126
1cred  E = -3287.3910638
Zr      -0.751478000      1.525026000      0.219712000
Fe       1.654019000     -2.954194000     -0.282956000
S        0.258749000     -0.673423000      1.918417000
S        0.256770000     -0.200941000     -1.885367000
O        1.209852000      1.980989000      0.392697000
O       -2.269600000      0.174583000      0.074963000
O       -1.278044000      2.238647000     -1.585441000
O       -1.212725000      1.866411000      2.142037000
C        0.879180000     -2.260666000      1.468566000
C        0.038437000     -3.281491000      0.923238000
H       -0.993852000     -3.158702000      0.629645000
C        0.816866000     -4.467719000      0.801576000
H        0.477377000     -5.400908000      0.371202000
C        2.134248000     -4.187625000      1.267745000
H        2.976083000     -4.868413000      1.255906000
C        2.177693000     -2.823610000      1.680657000
H        3.052324000     -2.295503000      2.025984000
C        1.304218000     -1.613861000     -1.776824000
C        2.665100000     -1.532791000     -1.341121000
H        3.141346000     -0.661942000     -0.912693000
C        3.259048000     -2.813029000     -1.534675000
H        4.267310000     -3.086854000     -1.252398000
C        2.274186000     -3.685618000     -2.082782000
H        2.399039000     -4.740607000     -2.291807000
C        1.063483000     -2.948142000     -2.234056000
H        0.118234000     -3.342782000     -2.573216000
C        2.469872000      1.552112000      0.507370000
C        3.500047000      2.043862000     -0.336600000
C        4.766123000      1.471785000     -0.197771000
H        5.555497000      1.813011000     -0.857173000
C        5.085808000      0.486019000      0.746282000
C        4.073599000      0.105206000      1.622283000
H        4.278393000     -0.599273000      2.422855000
C        2.780037000      0.617212000      1.515294000
C        1.738364000      0.227624000      2.520362000
H        1.280117000      1.117891000      2.962737000
H        2.175423000     -0.362419000      3.332025000
C        3.243342000      3.165333000     -1.352258000
C        2.301059000      2.660515000     -2.455500000
H        2.724329000      1.786596000     -2.964161000
H        2.133583000      3.446630000     -3.203126000
H        1.335138000      2.373871000     -2.044415000
C        4.539525000      3.642347000     -2.025594000
H        5.271179000      4.008954000     -1.295386000
H        4.306739000      4.469896000     -2.705631000
H        5.010347000      2.853667000     -2.624767000
C        2.613551000      4.383002000     -0.645019000
H        1.650928000      4.136466000     -0.193594000
H        2.456016000      5.192100000     -1.369932000
H        3.280177000      4.758717000      0.140871000
C        6.497258000     -0.105297000      0.786908000
C        7.511455000      1.000164000      1.135668000
H        7.289518000      1.433664000      2.117578000
H        7.490887000      1.811747000      0.400179000
H        8.531298000      0.595491000      1.160574000
C        6.839938000     -0.698360000     -0.593315000
H        6.121277000     -1.478620000     -0.868472000
H        7.843519000     -1.142037000     -0.582954000
H        6.820617000      0.061753000     -1.381254000
C        6.624092000     -1.226235000      1.827084000
H        5.922430000     -2.044656000      1.623519000
H        6.443478000     -0.861593000      2.845112000
H        7.637723000     -1.642820000      1.803266000
C       -2.614986000     -1.085321000     -0.192101000
C       -3.480928000     -1.818137000      0.663229000
C       -3.707325000     -3.158958000      0.344894000
H       -4.338371000     -3.740974000      1.006252000
C       -3.174160000     -3.804397000     -0.780072000
C       -2.419709000     -3.023719000     -1.651434000
H       -2.040602000     -3.445645000     -2.577324000
C       -2.135965000     -1.685951000     -1.375782000
C       -1.385843000     -0.859155000     -2.374417000
H       -1.914245000      0.078984000     -2.575882000
H       -1.255554000     -1.397446000     -3.318352000
C       -3.447510000     -5.292965000     -1.010326000
C       -4.954004000     -5.510788000     -1.245133000
H       -5.546377000     -5.169538000     -0.388997000
H       -5.172206000     -6.574889000     -1.402493000
H       -5.292521000     -4.956165000     -2.127887000
C       -3.002089000     -6.093239000      0.228747000
H       -1.935826000     -5.938431000      0.428173000
H       -3.172186000     -7.166300000      0.074484000
H       -3.552370000     -5.796350000      1.127598000
C       -2.681182000     -5.837923000     -2.223079000
H       -2.993270000     -5.353594000     -3.155822000
H       -2.871839000     -6.911864000     -2.332388000
H       -1.598864000     -5.699917000     -2.107655000
C       -4.176037000     -1.160252000      1.864205000
C       -5.184963000     -2.106880000      2.533240000
H       -5.954061000     -2.454779000      1.832747000
H       -5.693207000     -1.573967000      3.345221000
H       -4.695990000     -2.982556000      2.976851000
C       -4.955071000      0.080883000      1.383880000
H       -4.279419000      0.800184000      0.917374000
H       -5.450649000      0.565903000      2.234906000
H       -5.724287000     -0.199578000      0.653802000
C       -3.148481000     -0.740227000      2.928896000
H       -2.530432000     -1.593922000      3.229755000
H       -3.670162000     -0.367695000      3.821117000
H       -2.490162000      0.052206000      2.571367000
C       -0.857879000      2.796886000      3.115379000
C       -1.116416000      3.278219000     -2.496471000
H       -2.097179000      3.682652000     -2.799648000
H       -0.522121000      4.103978000     -2.080497000
H       -0.613120000      2.916883000     -3.404916000
H       -0.785571000      2.304039000      4.096286000
H        0.105889000      3.279489000      2.890222000
H       -1.614274000      3.594756000      3.200909000
C       -4.992996000      4.777227000     -0.980686000
C       -4.094844000      5.947976000     -1.388018000
C       -3.264377000      6.540433000     -0.255217000
C       -4.258118000      3.565412000     -0.408037000
C       -3.377048000      3.903066000      0.809243000
C       -2.073145000      4.543419000      0.407187000
H       -5.714963000      5.137708000     -0.232528000
H       -3.406036000      5.651814000     -2.189870000
H       -3.844440000      6.630625000      0.672613000
H       -3.636128000      3.073097000     -1.164823000
H       -3.120470000      2.995157000      1.362318000
H       -5.583606000      4.461721000     -1.849547000
H       -4.720928000      6.752993000     -1.794038000
H       -2.899910000      7.534782000     -0.520663000
H       -4.994021000      2.820514000     -0.087069000
H       -3.920311000      4.564097000      1.497095000
O       -2.048826000      5.808262000     -0.007329000
O       -1.002040000      3.949666000      0.418893000
126
TS1cred  E = -3287.3770504 Imaginary frequency =211.77i
Zr      -0.908763000     -1.473229000      0.540915000
Fe       1.913892000      2.807976000     -0.445102000
S        0.040686000      0.208050000     -1.754564000
S        0.716668000      0.597499000      1.941522000
O        0.946933000     -2.179864000      0.137434000
O       -2.229390000      0.077321000      0.614997000
O       -0.834126000     -1.650979000      2.500464000
O       -1.775903000     -2.261357000     -1.257465000
C        0.789447000      1.801399000     -1.809979000
C        0.118266000      2.995118000     -1.398158000
H       -0.843498000      3.042836000     -0.908829000
C        0.964430000      4.097606000     -1.711019000
H        0.759672000      5.133395000     -1.473908000
C        2.154628000      3.593631000     -2.311091000
H        3.016279000      4.175760000     -2.612444000
C        2.052088000      2.172999000     -2.373782000
H        2.818401000      1.499489000     -2.724414000
C        1.780617000      1.877933000      1.363315000
C        3.039224000      1.590584000      0.747610000
H        3.395517000      0.608018000      0.474460000
C        3.710239000      2.826729000      0.525225000
H        4.663872000      2.943993000      0.026792000
C        2.874446000      3.879094000      1.000313000
H        3.077350000      4.940227000      0.928630000
C        1.680987000      3.296968000      1.519474000
H        0.829608000      3.837402000      1.901152000
C        2.219722000     -1.898744000     -0.159499000
C        3.297293000     -2.320928000      0.663894000
C        4.578032000     -1.900468000      0.297740000
H        5.407504000     -2.184603000      0.934336000
C        4.867232000     -1.139785000     -0.844186000
C        3.797978000     -0.836834000     -1.681644000
H        3.963749000     -0.309411000     -2.615879000
C        2.491932000     -1.199427000     -1.352960000
C        1.374327000     -0.925289000     -2.307912000
H        0.818959000     -1.848004000     -2.499548000
H        1.746247000     -0.553927000     -3.267761000
C        3.084087000     -3.223750000      1.887341000
C        2.335097000     -2.456729000      2.989148000
H        2.880613000     -1.548718000      3.271150000
H        2.237691000     -3.087807000      3.882762000
H        1.334966000     -2.164886000      2.669871000
C        4.416477000     -3.710779000      2.479895000
H        5.021207000     -4.254713000      1.743894000
H        4.209322000     -4.395576000      3.310241000
H        5.016806000     -2.886741000      2.883973000
C        2.278726000     -4.474916000      1.481275000
H        1.291836000     -4.209767000      1.098226000
H        2.146383000     -5.129449000      2.352108000
H        2.810583000     -5.042566000      0.707760000
C        6.304130000     -0.691891000     -1.123172000
C        7.192593000     -1.926563000     -1.364274000
H        6.835488000     -2.498244000     -2.228638000
H        7.192038000     -2.596651000     -0.497560000
H        8.230491000     -1.625439000     -1.555709000
C        6.838289000      0.094605000      0.089539000
H        6.209397000      0.968316000      0.294439000
H        7.861737000      0.442475000     -0.099377000
H        6.858494000     -0.517492000      0.997178000
C        6.393346000      0.220952000     -2.353482000
H        5.772244000      1.117394000     -2.233112000
H        6.080966000     -0.294974000     -3.269101000
H        7.429066000      0.548796000     -2.499571000
C       -2.396705000      1.402362000      0.650812000
C       -3.349685000      2.051570000     -0.181508000
C       -3.405856000      3.445521000     -0.131407000
H       -4.105867000      3.952497000     -0.784995000
C       -2.620427000      4.234504000      0.719974000
C       -1.773779000      3.557871000      1.592487000
H       -1.196484000      4.108047000      2.329060000
C       -1.644106000      2.168518000      1.566563000
C       -0.760330000      1.490009000      2.569631000
H       -1.292679000      0.674909000      3.069175000
H       -0.417430000      2.196092000      3.332332000
C       -2.735940000      5.760266000      0.676493000
C       -4.145924000      6.182435000      1.130379000
H       -4.919928000      5.749698000      0.486866000
H       -4.253092000      7.274255000      1.098158000
H       -4.339046000      5.848056000      2.156154000
C       -2.493809000      6.252784000     -0.763104000
H       -1.502621000      5.947275000     -1.116200000
H       -2.554059000      7.347426000     -0.809441000
H       -3.232699000      5.850596000     -1.463944000
C       -1.705302000      6.441674000      1.586739000
H       -1.857821000      6.185759000      2.641754000
H       -1.793181000      7.530768000      1.498751000
H       -0.680706000      6.164808000      1.308660000
C       -4.334751000      1.254378000     -1.047271000
C       -5.305588000      2.163877000     -1.815754000
H       -5.901178000      2.796525000     -1.146860000
H       -6.004657000      1.541284000     -2.386372000
H       -4.782311000      2.809214000     -2.531731000
C       -5.176449000      0.356576000     -0.118117000
H       -4.533664000     -0.281271000      0.493056000
H       -5.847604000     -0.280874000     -0.708955000
H       -5.790550000      0.965963000      0.555605000
C       -3.592560000      0.392181000     -2.081251000
H       -2.938505000      1.010932000     -2.706315000
H       -4.315976000     -0.109576000     -2.738371000
H       -2.983022000     -0.372149000     -1.602416000
C       -1.691711000     -2.498869000     -2.624687000
C       -1.335568000     -2.318016000      3.614035000
H       -1.990767000     -1.651856000      4.196427000
H       -1.913850000     -3.201688000      3.313604000
H       -0.508697000     -2.641115000      4.262192000
H       -1.356153000     -1.607492000     -3.171676000
H       -1.007076000     -3.333097000     -2.846567000
H       -2.684442000     -2.754682000     -3.031173000
C       -5.273534000     -5.562093000     -0.771196000
C       -4.005808000     -6.391183000     -0.988610000
C       -2.843136000     -5.621509000     -1.602329000
C       -5.085205000     -4.322907000      0.106672000
C       -4.075136000     -3.315584000     -0.468767000
C       -2.656927000     -3.706460000     -0.140059000
H       -5.657460000     -5.241103000     -1.751148000
H       -3.658128000     -6.823364000     -0.041113000
H       -3.164975000     -4.992948000     -2.440220000
H       -4.775723000     -4.611377000      1.119994000
H       -4.214129000     -2.325745000     -0.035406000
H       -6.048124000     -6.204027000     -0.333075000
H       -4.237010000     -7.234120000     -1.653152000
H       -2.075951000     -6.305849000     -1.970732000
H       -6.049953000     -3.812700000      0.211653000
H       -4.214388000     -3.214188000     -1.549925000
O       -2.140535000     -4.830748000     -0.626874000
O       -2.111205000     -3.277814000      0.918935000
126
2cred  E = -3287.3895466
Zr       0.206927000      1.688978000      0.631376000
Fe      -0.477287000     -3.313789000     -0.469636000
S        0.061930000     -0.141449000     -1.742565000
S       -0.342224000     -0.878335000      2.006993000
O       -1.767687000      1.561478000      0.184532000
O        2.068970000      0.867080000      0.631244000
O        0.088090000      1.899400000      2.570213000
O        0.675000000      2.925626000     -1.369814000
C        0.091322000     -1.900829000     -1.817028000
C        1.218796000     -2.684505000     -1.417592000
H        2.106662000     -2.313396000     -0.927065000
C        0.939113000     -4.041303000     -1.748598000
H        1.577057000     -4.885968000     -1.524044000
C       -0.352584000     -4.101062000     -2.347170000
H       -0.873181000     -4.997680000     -2.658830000
C       -0.882888000     -2.778519000     -2.391391000
H       -1.867224000     -2.502549000     -2.736368000
C       -0.754052000     -2.466620000      1.365654000
C       -2.014146000     -2.725760000      0.740833000
H       -2.757128000     -1.982535000      0.489735000
C       -2.092307000     -4.123619000      0.480018000
H       -2.903835000     -4.622897000     -0.033461000
C       -0.886961000     -4.730938000      0.938204000
H       -0.616455000     -5.774269000      0.835520000
C       -0.056671000     -3.709811000      1.486543000
H        0.944284000     -3.843577000      1.865055000
C       -2.800909000      0.770950000     -0.122119000
C       -3.950082000      0.671669000      0.705893000
C       -4.924928000     -0.254466000      0.327142000
H       -5.792056000     -0.368872000      0.966728000
C       -4.863761000     -1.043541000     -0.830735000
C       -3.775193000     -0.836707000     -1.672737000
H       -3.703042000     -1.364320000     -2.618810000
C       -2.753987000      0.049746000     -1.332026000
C       -1.632459000      0.310344000     -2.285057000
H       -1.532219000      1.388247000     -2.449671000
H       -1.806877000     -0.163070000     -3.256112000
C       -4.139268000      1.553735000      1.948429000
C       -3.138978000      1.148948000      3.043306000
H       -3.247675000      0.088665000      3.299338000
H       -3.319868000      1.738939000      3.951694000
H       -2.108625000      1.317105000      2.731748000
C       -5.553868000      1.419279000      2.535513000
H       -6.329734000      1.669113000      1.801533000
H       -5.658685000      2.112221000      3.378167000
H       -5.749891000      0.411463000      2.921026000
C       -3.935859000      3.036863000      1.576927000
H       -2.929709000      3.223571000      1.197772000
H       -4.093520000      3.665115000      2.462766000
H       -4.656905000      3.345467000      0.810122000
C       -5.967834000     -2.062861000     -1.122760000
C       -7.303082000     -1.328365000     -1.345278000
H       -7.231193000     -0.643006000     -2.197633000
H       -7.588274000     -0.739521000     -0.466622000
H       -8.110061000     -2.044449000     -1.546388000
C       -6.105134000     -3.024200000      0.073683000
H       -5.159999000     -3.544607000      0.265515000
H       -6.878997000     -3.776188000     -0.125452000
H       -6.383886000     -2.497210000      0.992044000
C       -5.659594000     -2.902956000     -2.369457000
H       -4.711030000     -3.444205000     -2.263525000
H       -5.606410000     -2.287180000     -3.275069000
H       -6.452075000     -3.644243000     -2.524088000
C        2.803619000     -0.248617000      0.667529000
C        3.944402000     -0.410894000     -0.165245000
C        4.603203000     -1.640971000     -0.123754000
H        5.454449000     -1.786881000     -0.778228000
C        4.240720000     -2.699238000      0.720570000
C        3.186589000     -2.463817000      1.597636000
H        2.909344000     -3.214427000      2.331471000
C        2.465655000     -1.268705000      1.582577000
C        1.387602000     -1.048019000      2.601181000
H        1.519931000     -0.086598000      3.108729000
H        1.397850000     -1.838304000      3.358215000
C        5.010825000     -4.021117000      0.668630000
C        6.466616000     -3.785845000      1.113304000
H        6.970283000     -3.057762000      0.467887000
H        7.039261000     -4.721334000      1.075798000
H        6.501015000     -3.402507000      2.139511000
C        4.998199000     -4.565873000     -0.772415000
H        3.970595000     -4.726038000     -1.117423000
H        5.532621000     -5.522661000     -0.825894000
H        5.479564000     -3.877822000     -1.475145000
C        4.388529000     -5.086741000      1.580873000
H        4.420549000     -4.791861000      2.636258000
H        4.943979000     -6.027079000      1.487454000
H        3.344440000     -5.286764000      1.309476000
C        4.476956000      0.739982000     -1.029550000
C        5.763429000      0.361298000     -1.778640000
H        6.569135000      0.067411000     -1.095511000
H        6.115937000      1.229374000     -2.347807000
H        5.598106000     -0.453672000     -2.493785000
C        4.808326000      1.932154000     -0.109089000
H        3.933931000      2.237177000      0.470709000
H        5.151453000      2.788043000     -0.705005000
H        5.607225000      1.665597000      0.592999000
C        3.436740000      1.160674000     -2.079842000
H        3.153332000      0.310826000     -2.711502000
H        3.849409000      1.946463000     -2.726721000
H        2.538089000      1.548930000     -1.606224000
C        0.549457000      3.054087000     -2.777160000
C        0.120463000      2.894176000      3.551884000
H        0.916189000      2.678377000      4.278672000
H        0.308178000      3.875949000      3.097680000
H       -0.839741000      2.925274000      4.084557000
H        0.632974000      2.052753000     -3.201635000
H       -0.413879000      3.506497000     -3.033278000
H        1.364611000      3.666553000     -3.177794000
C        1.896185000      7.296102000     -0.457995000
C        0.391318000      7.328533000     -0.725196000
C       -0.111198000      6.217827000     -1.643524000
C        2.403130000      5.986214000      0.146573000
C        2.157191000      4.763624000     -0.740988000
C        0.753640000      4.180513000     -0.578710000
H        2.427141000      7.476996000     -1.405463000
H       -0.168929000      7.255024000      0.215888000
H        0.549539000      6.099493000     -2.516192000
H        1.935504000      5.804921000      1.122027000
H        2.825362000      3.946932000     -0.459181000
H        2.161495000      8.129762000      0.205211000
H        0.127944000      8.293585000     -1.179740000
H       -1.105846000      6.469499000     -2.023949000
H        3.481687000      6.074888000      0.326434000
H        2.373013000      5.002911000     -1.789723000
O       -0.313681000      4.978676000     -0.974363000
O        0.549831000      3.719157000      0.671585000
126
3cred  E = -3287.3895144
Zr      -0.221118000      1.810194000      0.706438000
Fe       0.560018000     -3.143163000     -0.594510000
S        0.072733000      0.088386000     -1.786749000
S       -0.034589000     -0.880064000      1.965851000
O       -2.097334000      1.160297000      0.224972000
O        1.767760000      1.481401000      0.633045000
O       -0.405936000      1.826696000      2.649206000
O        1.139337000      4.956073000     -0.375855000
C        0.658973000     -1.573675000     -1.892464000
C        1.973222000     -1.981972000     -1.504790000
H        2.700990000     -1.371969000     -0.990787000
C        2.131850000     -3.346137000     -1.882410000
H        3.002157000     -3.955366000     -1.677698000
C        0.923749000     -3.786727000     -2.494826000
H        0.708648000     -4.790241000     -2.839502000
C        0.007156000     -2.695062000     -2.501321000
H       -1.013855000     -2.733918000     -2.849079000
C        0.056004000     -2.497211000      1.273573000
C       -1.070887000     -3.104927000      0.637943000
H       -2.008409000     -2.615243000      0.419713000
C       -0.720883000     -4.447264000      0.317051000
H       -1.347613000     -5.150656000     -0.216091000
C        0.617717000     -4.673860000      0.751307000
H        1.193666000     -5.578948000      0.604931000
C        1.101947000     -3.470621000      1.343622000
H        2.101722000     -3.304840000      1.712214000
C       -2.868619000      0.099238000     -0.058450000
C       -3.924022000     -0.317559000      0.797158000
C       -4.597277000     -1.492320000      0.452050000
H       -5.377393000     -1.843721000      1.116569000
C       -4.338329000     -2.248018000     -0.699265000
C       -3.377919000     -1.745071000     -1.570777000
H       -3.170091000     -2.248342000     -2.509852000
C       -2.649415000     -0.594681000     -1.267171000
C       -1.682954000     -0.060120000     -2.276475000
H       -1.940519000      0.966786000     -2.537915000
H       -1.717510000     -0.637332000     -3.204989000
C       -4.343658000      0.480899000      2.041149000
C       -3.279120000      0.345412000      3.141841000
H       -3.116734000     -0.708249000      3.396492000
H       -3.610513000      0.868469000      4.048962000
H       -2.323030000      0.770548000      2.837235000
C       -5.679247000     -0.018546000      2.618239000
H       -6.485634000      0.010001000      1.875214000
H       -5.971807000      0.628672000      3.452914000
H       -5.606383000     -1.038125000      3.014744000
C       -4.536106000      1.966685000      1.678201000
H       -3.604924000      2.411183000      1.326560000
H       -4.874078000      2.525354000      2.559786000
H       -5.292823000      2.080855000      0.892183000
C       -5.096121000     -3.554374000     -0.947765000
C       -6.598301000     -3.258300000     -1.113305000
H       -6.770727000     -2.592111000     -1.966499000
H       -7.013353000     -2.774426000     -0.222409000
H       -7.158763000     -4.186420000     -1.282782000
C       -4.888026000     -4.498377000      0.252426000
H       -3.823140000     -4.709546000      0.402190000
H       -5.408683000     -5.449925000      0.086627000
H       -5.273010000     -4.067244000      1.182437000
C       -4.599959000     -4.275915000     -2.207939000
H       -3.530250000     -4.510682000     -2.141146000
H       -4.766475000     -3.679603000     -3.112881000
H       -5.141841000     -5.220337000     -2.333513000
C        2.799010000      0.633282000      0.678099000
C        3.932091000      0.810642000     -0.159677000
C        4.931421000     -0.162816000     -0.102445000
H        5.787517000     -0.054959000     -0.757466000
C        4.904485000     -1.269861000      0.756167000
C        3.820191000     -1.360994000      1.622609000
H        3.775557000     -2.156487000      2.360668000
C        2.771997000     -0.439409000      1.593760000
C        1.662558000     -0.562831000      2.595294000
H        1.510477000      0.379219000      3.131368000
H        1.887771000     -1.340786000      3.331349000
C        6.045148000     -2.290367000      0.726046000
C        7.363705000     -1.600749000      1.124702000
H        7.611761000     -0.780534000      0.442243000
H        8.195417000     -2.316463000      1.105213000
H        7.292366000     -1.183819000      2.135764000
C        6.178589000     -2.865843000     -0.696702000
H        5.249540000     -3.360431000     -1.001865000
H        6.990257000     -3.603026000     -0.739120000
H        6.397464000     -2.086879000     -1.434484000
C        5.800122000     -3.460075000      1.688322000
H        5.745233000     -3.126454000      2.731180000
H        6.624249000     -4.179268000      1.617029000
H        4.872031000     -3.992817000      1.446560000
C        4.086193000      2.045108000     -1.057620000
C        5.420592000      2.037996000     -1.820165000
H        6.282954000      2.022363000     -1.143136000
H        5.494152000      2.951186000     -2.421892000
H        5.500251000      1.186389000     -2.507059000
C        4.056194000      3.309590000     -0.176863000
H        3.092159000      3.431400000      0.320127000
H        4.233837000      4.198461000     -0.795316000
H        4.846029000      3.266017000      0.582569000
C        2.959424000      2.107200000     -2.103568000
H        2.889028000      1.167334000     -2.663188000
H        3.162256000      2.912506000     -2.821312000
H        1.993597000      2.304734000     -1.639206000
C        1.532618000      5.410551000     -1.653224000
C       -0.390239000      2.709043000      3.733451000
H        0.492214000      2.517773000      4.360852000
H       -0.357759000      3.748333000      3.382899000
H       -1.290891000      2.559431000      4.344172000
H        2.556943000      5.770861000     -1.541670000
H        1.527794000      4.595919000     -2.386259000
H        0.911105000      6.239150000     -2.021906000
C       -3.229520000      4.649489000     -1.641218000
C       -2.577833000      3.388168000     -2.203419000
C       -1.066540000      3.472493000     -2.387294000
C       -2.659731000      5.096974000     -0.294712000
C       -1.207735000      5.567831000     -0.371285000
C       -0.159773000      4.464517000     -0.221004000
H       -3.125727000      5.472150000     -2.365366000
H       -2.790609000      2.549663000     -1.531663000
H       -0.776423000      4.417066000     -2.862306000
H       -2.733610000      4.286362000      0.439965000
H       -0.976915000      6.235787000      0.464685000
H       -4.306094000      4.464935000     -1.535437000
H       -3.022927000      3.149853000     -3.179856000
H       -0.692155000      2.665353000     -3.024717000
H       -3.274424000      5.920077000      0.089378000
H       -1.047628000      6.147469000     -1.287945000
O       -0.339535000      3.324739000     -1.160938000
O       -0.235414000      3.858320000      0.975130000
126
TS2cred  E = -3287.377697, Imaginary frequency =187.66i
Zr      -0.120053000      1.881171000      0.584366000
Fe       0.319762000     -3.244320000     -0.474987000
S        0.119412000     -0.029455000     -1.778389000
S       -0.128237000     -0.803693000      1.940274000
O       -2.016630000      1.277919000      0.160840000
O        1.847798000      1.426212000      0.600773000
O       -0.353994000      1.903998000      2.537113000
O        1.628210000      4.907735000     -0.136286000
C        0.552564000     -1.739390000     -1.830854000
C        1.826514000     -2.246436000     -1.426539000
H        2.604893000     -1.681455000     -0.936324000
C        1.865723000     -3.633123000     -1.750235000
H        2.679217000     -4.308575000     -1.520469000
C        0.622562000     -3.989614000     -2.347619000
H        0.320258000     -4.982741000     -2.655016000
C       -0.194891000     -2.822760000     -2.397354000
H       -1.215853000     -2.786191000     -2.744523000
C       -0.149385000     -2.463869000      1.349763000
C       -1.312384000     -3.024957000      0.735484000
H       -2.209871000     -2.481990000      0.477975000
C       -1.057050000     -4.404040000      0.490215000
H       -1.728752000     -5.088904000     -0.011366000
C        0.259020000     -4.701180000      0.950088000
H        0.769617000     -5.651699000      0.859943000
C        0.823293000     -3.504920000      1.482534000
H        1.828876000     -3.393367000      1.854667000
C       -2.855707000      0.268481000     -0.109906000
C       -3.959181000     -0.039298000      0.730990000
C       -4.714507000     -1.168136000      0.404223000
H       -5.534862000     -1.437276000      1.058705000
C       -4.488340000     -1.976232000     -0.717977000
C       -3.471162000     -1.576415000     -1.578631000
H       -3.284857000     -2.121096000     -2.498811000
C       -2.661079000     -0.477617000     -1.291230000
C       -1.637242000     -0.044668000     -2.293164000
H       -1.807994000      0.994093000     -2.576320000
H       -1.704579000     -0.637045000     -3.210365000
C       -4.339337000      0.828045000      1.940272000
C       -3.297509000      0.657294000      3.057259000
H       -3.220992000     -0.394390000      3.356814000
H       -3.593912000      1.242441000      3.938344000
H       -2.309461000      0.992259000      2.741901000
C       -5.712232000      0.441501000      2.515840000
H       -6.507742000      0.504034000      1.763181000
H       -5.966323000      1.132591000      3.327741000
H       -5.714615000     -0.568374000      2.942671000
C       -4.425762000      2.309905000      1.523197000
H       -3.464072000      2.675968000      1.162738000
H       -4.728992000      2.922068000      2.381736000
H       -5.168382000      2.447179000      0.727508000
C       -5.340827000     -3.226186000     -0.949165000
C       -6.811035000     -2.819145000     -1.159816000
H       -6.911114000     -2.166782000     -2.034963000
H       -7.206845000     -2.278476000     -0.293154000
H       -7.438766000     -3.705373000     -1.317663000
C       -5.234264000     -4.147741000      0.281374000
H       -4.192763000     -4.437117000      0.461961000
H       -5.824847000     -5.060076000      0.129793000
H       -5.603646000     -3.660185000      1.189591000
C       -4.875025000     -4.021287000     -2.176211000
H       -3.829024000     -4.337025000     -2.076332000
H       -4.973365000     -3.440642000     -3.101089000
H       -5.486933000     -4.923675000     -2.289063000
C        2.800201000      0.489494000      0.635670000
C        3.934454000      0.559402000     -0.217146000
C        4.849090000     -0.494281000     -0.156705000
H        5.704230000     -0.467476000     -0.821069000
C        4.740495000     -1.582684000      0.719138000
C        3.664267000     -1.569054000      1.600442000
H        3.563692000     -2.346327000      2.351748000
C        2.694534000     -0.566098000      1.565524000
C        1.582283000     -0.581298000      2.570962000
H        1.496787000      0.387337000      3.072310000
H        1.754341000     -1.347296000      3.333530000
C        5.791514000     -2.695355000      0.694529000
C        7.153083000     -2.123160000      1.131983000
H        7.478393000     -1.313390000      0.469535000
H        7.925054000     -2.903123000      1.114747000
H        7.094713000     -1.719398000      2.149259000
C        5.910470000     -3.261305000     -0.733302000
H        4.948478000     -3.659750000     -1.074067000
H        6.649360000     -4.071870000     -0.764059000
H        6.225962000     -2.498468000     -1.452565000
C        5.425575000     -3.854241000      1.631645000
H        5.386760000     -3.536622000      2.680153000
H        6.180777000     -4.645292000      1.557802000
H        4.455128000     -4.292435000      1.367185000
C        4.207207000      1.784378000     -1.100690000
C        5.504035000      1.632469000     -1.911649000
H        6.384622000      1.512115000     -1.269489000
H        5.659837000      2.536696000     -2.511486000
H        5.458396000      0.783483000     -2.604654000
C        4.374075000      3.005397000     -0.174915000
H        3.448151000      3.226645000      0.359865000
H        4.657396000      3.886934000     -0.765005000
H        5.170924000      2.826743000      0.556796000
C        3.066954000      2.034175000     -2.103459000
H        2.882658000      1.143493000     -2.714838000
H        3.344316000      2.854150000     -2.780022000
H        2.134961000      2.307786000     -1.609619000
C        2.071054000      5.517621000     -1.345080000
C       -0.255283000      2.666081000      3.698202000
H        0.642372000      2.380466000      4.268023000
H       -0.189067000      3.735473000      3.461060000
H       -1.135395000      2.493818000      4.333539000
H        3.158188000      5.462513000     -1.312733000
H        1.708139000      4.949233000     -2.204711000
H        1.763097000      6.566695000     -1.409553000
C       -2.682758000      4.846457000     -1.765685000
C       -2.209818000      3.486337000     -2.280217000
C       -0.694481000      3.315684000     -2.396505000
C       -2.128171000      5.278313000     -0.403266000
C       -0.660927000      5.723769000     -0.438483000
C        0.328683000      4.718992000      0.092701000
H       -2.446431000      5.625245000     -2.507428000
H       -2.585154000      2.706631000     -1.608317000
H       -0.267715000      4.193987000     -2.909811000
H       -2.245222000      4.474227000      0.331403000
H       -0.507500000      6.597506000      0.212815000
H       -3.778009000      4.818683000     -1.696299000
H       -2.659021000      3.310362000     -3.268472000
H       -0.451771000      2.456887000     -3.040084000
H       -2.732693000      6.116500000     -0.037744000
H       -0.384315000      6.045992000     -1.445811000
O       -0.059200000      3.154337000     -1.155536000
O        0.064443000      4.031509000      1.116315000
126
4cred  E = -3287.3975429
Zr       0.191043000      1.654162000      0.030419000
Fe      -0.537930000     -3.187218000     -0.077204000
S       -0.126689000     -0.417575000      1.983375000
S       -0.113934000     -0.324370000     -2.005313000
O        2.084236000      0.916593000      0.189228000
O       -1.841216000      1.528885000     -0.110345000
O        0.436621000      2.814563000     -1.513891000
O       -0.420583000      5.871094000     -1.544421000
C       -0.664017000     -2.056724000      1.612581000
C       -1.972481000     -2.361893000      1.123682000
H       -2.715842000     -1.644844000      0.809990000
C       -2.101696000     -3.779173000      1.095895000
H       -2.959117000     -4.322474000      0.721384000
C       -0.883237000     -4.350685000      1.563334000
H       -0.646692000     -5.406186000      1.607705000
C        0.011064000     -3.288693000      1.884451000
H        1.034238000     -3.397964000      2.208320000
C       -0.077507000     -2.063386000     -1.713147000
C        1.082991000     -2.756906000     -1.247216000
H        2.000762000     -2.301514000     -0.906043000
C        0.795568000     -4.150514000     -1.287764000
H        1.456053000     -4.936123000     -0.945490000
C       -0.532910000     -4.321731000     -1.773322000
H       -1.064582000     -5.260196000     -1.866135000
C       -1.078652000     -3.032270000     -2.038254000
H       -2.086671000     -2.824184000     -2.361643000
C        2.854743000     -0.163934000      0.329824000
C        3.914142000     -0.449704000     -0.571060000
C        4.585318000     -1.661470000     -0.395407000
H        5.375042000     -1.912027000     -1.093768000
C        4.309651000     -2.576924000      0.631602000
C        3.338736000     -2.207987000      1.558146000
H        3.132868000     -2.837933000      2.418583000
C        2.616656000     -1.021629000      1.421306000
C        1.634356000     -0.612018000      2.472925000
H        1.863279000      0.394461000      2.841319000
H        1.655927000     -1.292388000      3.329699000
C        4.342874000      0.552603000     -1.651326000
C        3.203374000      0.816145000     -2.650792000
H        2.829056000     -0.121242000     -3.078271000
H        3.565586000      1.445799000     -3.473005000
H        2.373198000      1.338698000     -2.177468000
C        5.555795000      0.053483000     -2.450927000
H        6.424924000     -0.135609000     -1.809528000
H        5.845876000      0.820264000     -3.177959000
H        5.330321000     -0.861601000     -3.012328000
C        4.742072000      1.874405000     -0.965411000
H        3.910444000      2.281250000     -0.386990000
H        5.030075000      2.619639000     -1.716882000
H        5.592775000      1.719928000     -0.290833000
C        5.085803000     -3.894252000      0.709601000
C        6.575157000     -3.598354000      0.968779000
H        6.704712000     -3.060589000      1.914942000
H        7.006810000     -2.982070000      0.172596000
H        7.151077000     -4.530941000      1.021298000
C        4.940134000     -4.655321000     -0.621977000
H        3.886227000     -4.865697000     -0.836161000
H        5.479428000     -5.609765000     -0.579122000
H        5.341711000     -4.085514000     -1.466232000
C        4.567924000     -4.803003000      1.832431000
H        3.505042000     -5.040651000      1.699178000
H        4.698828000     -4.347448000      2.820998000
H        5.123248000     -5.747893000      1.832221000
C       -2.888903000      0.722806000     -0.283990000
C       -3.982233000      0.712353000      0.622183000
C       -4.978660000     -0.240985000      0.402399000
H       -5.805508000     -0.285037000      1.101319000
C       -4.984441000     -1.147163000     -0.668871000
C       -3.948970000     -1.034731000     -1.592259000
H       -3.936264000     -1.657622000     -2.481799000
C       -2.912599000     -0.117108000     -1.415432000
C       -1.857707000      0.038154000     -2.465305000
H       -1.776880000      1.086184000     -2.777136000
H       -2.085313000     -0.558036000     -3.354156000
C       -6.111965000     -2.175207000     -0.794168000
C       -7.448620000     -1.445248000     -1.025233000
H       -7.682528000     -0.764877000     -0.199067000
H       -8.272526000     -2.164941000     -1.111256000
H       -7.412447000     -0.852368000     -1.946300000
C       -6.199503000     -3.003357000      0.501987000
H       -5.253983000     -3.521795000      0.696847000
H       -6.994248000     -3.755558000      0.423275000
H       -6.419962000     -2.379029000      1.373987000
C       -5.879779000     -3.145944000     -1.959804000
H       -5.870294000     -2.629772000     -2.926926000
H       -6.686652000     -3.886907000     -1.993211000
H       -4.932638000     -3.688547000     -1.848149000
C       -4.093235000      1.734320000      1.763036000
C       -5.405473000      1.578573000      2.546813000
H       -6.286856000      1.694263000      1.904741000
H       -5.457427000      2.354852000      3.318628000
H       -5.468592000      0.608486000      3.054734000
C       -4.070791000      3.154744000      1.164312000
H       -3.142928000      3.328378000      0.616037000
H       -4.144836000      3.902152000      1.964419000
H       -4.914412000      3.302038000      0.479476000
C       -2.933403000      1.582856000      2.763174000
H       -2.861031000      0.551761000      3.127459000
H       -3.101220000      2.236918000      3.628648000
H       -1.977783000      1.861745000      2.318632000
C       -1.512038000      5.480403000     -0.719040000
C        0.253650000      3.122509000     -2.868039000
H       -0.795325000      3.390859000     -3.056780000
H        0.882726000      3.975164000     -3.141798000
H        0.522340000      2.259890000     -3.494666000
H       -2.411593000      5.693498000     -1.300006000
H       -1.472132000      4.408380000     -0.501668000
H       -1.551740000      6.049168000      0.217206000
C        2.841339000      4.690451000      2.080533000
C        2.368120000      3.367956000      2.698284000
C        0.857862000      3.168020000      2.823237000
C        2.495882000      4.936120000      0.605575000
C        1.096101000      5.495647000      0.366232000
C        0.857473000      5.770532000     -1.102928000
H        2.467918000      5.527570000      2.690569000
H        2.769965000      2.527786000      2.115447000
H        0.380256000      4.089512000      3.191011000
H        2.596150000      4.005302000      0.034701000
H        0.964165000      6.448714000      0.902021000
H        3.934576000      4.715104000      2.180221000
H        2.797843000      3.290276000      3.707468000
H        0.643707000      2.382227000      3.565374000
H        3.219453000      5.632538000      0.169353000
H        0.345145000      4.809371000      0.759534000
O        0.255471000      2.804086000      1.610900000
O        1.747084000      5.949137000     -1.902831000
144
5cred  E = -3672.3935859
Zr      -1.519474000     -0.117268000     -0.905515000
Fe       3.384926000      0.832362000      0.355291000
S        0.104767000      0.649570000      1.444235000
S        1.147981000     -0.029723000     -2.160168000
O       -1.290842000      1.877283000     -1.182811000
O       -0.742257000     -1.938848000     -0.377309000
O       -1.594132000     -0.784428000     -2.805092000
O       -0.162934000     -1.086270000      5.857173000
C        1.850055000      0.681037000      1.677843000
C        2.638691000     -0.513969000      1.695099000
H        2.288824000     -1.505989000      1.444998000
C        3.969086000     -0.148649000      2.048746000
H        4.814746000     -0.822307000      2.093382000
C        4.008768000      1.261964000      2.250257000
H        4.888475000      1.851492000      2.475660000
C        2.699626000      1.779652000      2.024618000
H        2.417680000      2.820905000      2.043547000
C        2.691734000      0.558897000     -1.545273000
C        2.938386000      1.946378000     -1.298588000
H        2.201242000      2.735130000     -1.339117000
C        4.313367000      2.090715000     -0.956519000
H        4.794850000      3.015268000     -0.665362000
C        4.919085000      0.800972000     -0.987718000
H        5.942950000      0.567580000     -0.724096000
C        3.919537000     -0.149183000     -1.349554000
H        4.050884000     -1.218379000     -1.400604000
C       -0.524512000      2.962216000     -1.039766000
C       -0.288929000      3.859259000     -2.115456000
C        0.595065000      4.915387000     -1.884925000
H        0.809803000      5.588453000     -2.706610000
C        1.221761000      5.167543000     -0.656442000
C        0.883764000      4.328973000      0.401433000
H        1.276382000      4.515649000      1.396297000
C        0.028560000      3.240834000      0.227357000
C       -0.382339000      2.418476000      1.407926000
H       -1.472234000      2.331803000      1.437194000
H       -0.048993000      2.873955000      2.345817000
C       -0.981054000      3.690525000     -3.474480000
C       -0.446413000      2.428763000     -4.167781000
H        0.636477000      2.497791000     -4.322990000
H       -0.927445000      2.297042000     -5.145725000
H       -0.640536000      1.541121000     -3.569030000
C       -0.723768000      4.883790000     -4.407939000
H       -1.062641000      5.829877000     -3.968584000
H       -1.277736000      4.734133000     -5.341871000
H        0.335621000      4.982559000     -4.673373000
C       -2.507292000      3.578640000     -3.281426000
H       -2.776156000      2.716744000     -2.668233000
H       -2.998134000      3.475472000     -4.257766000
H       -2.901586000      4.481130000     -2.798715000
C        2.212048000      6.327222000     -0.524865000
C        1.482663000      7.660979000     -0.772075000
H        0.680785000      7.805834000     -0.039034000
H        1.032387000      7.693849000     -1.770210000
H        2.180164000      8.504332000     -0.690455000
C        3.336012000      6.157272000     -1.565139000
H        3.859446000      5.205665000     -1.418810000
H        4.067448000      6.970477000     -1.477022000
H        2.949834000      6.167667000     -2.589692000
C        2.859625000      6.377091000      0.865450000
H        3.394609000      5.446483000      1.092527000
H        2.119535000      6.551827000      1.655272000
H        3.584798000      7.197882000      0.908950000
C        0.346111000     -2.660197000     -0.097620000
C        0.409103000     -3.512713000      1.039926000
C        1.618746000     -4.161759000      1.293813000
H        1.685603000     -4.786237000      2.176880000
C        2.753158000     -4.063406000      0.476875000
C        2.622963000     -3.302830000     -0.680926000
H        3.439688000     -3.247919000     -1.394720000
C        1.450566000     -2.605410000     -0.974640000
C        1.340669000     -1.850032000     -2.262787000
H        0.417273000     -2.111406000     -2.790728000
H        2.192037000     -2.056534000     -2.918923000
C        4.043794000     -4.787614000      0.867447000
C        3.801165000     -6.308649000      0.873716000
H        3.013250000     -6.587007000      1.582059000
H        4.714775000     -6.845234000      1.159877000
H        3.495390000     -6.655986000     -0.119901000
C        4.477746000     -4.332999000      2.274153000
H        4.645183000     -3.250236000      2.295867000
H        5.409633000     -4.831588000      2.569299000
H        3.721867000     -4.566033000      3.031227000
C        5.192777000     -4.482879000     -0.102850000
H        4.972713000     -4.830342000     -1.119132000
H        6.104599000     -4.993569000      0.227841000
H        5.408863000     -3.408017000     -0.144495000
C       -0.805473000     -3.740328000      1.948158000
C       -0.537276000     -4.784771000      3.042177000
H       -0.251547000     -5.757694000      2.624068000
H       -1.449709000     -4.929231000      3.631430000
H        0.243386000     -4.458572000      3.739194000
C       -1.987243000     -4.246286000      1.099531000
H       -2.211465000     -3.537698000      0.301022000
H       -2.879726000     -4.367782000      1.726937000
H       -1.752306000     -5.216892000      0.645899000
C       -1.192875000     -2.430712000      2.647311000
H       -0.343887000     -2.047583000      3.224189000
H       -2.016913000     -2.611948000      3.348012000
H       -1.497900000     -1.666660000      1.932472000
C        0.599756000     -0.035889000      5.268312000
C       -2.196085000     -0.504914000     -4.030703000
H       -2.877613000     -1.321392000     -4.324763000
H       -2.780463000      0.425224000     -4.007307000
H       -1.433538000     -0.412517000     -4.816771000
H        1.635395000     -0.230521000      5.552301000
H        0.525814000     -0.037129000      4.176133000
H        0.303228000      0.947393000      5.653452000
C       -4.393993000      0.776689000      3.911914000
C       -3.750008000      1.097291000      2.559425000
C       -3.738134000     -0.066822000      1.558607000
C       -3.674379000     -0.316601000      4.714623000
C       -2.177864000     -0.067095000      4.879613000
C       -1.506492000     -1.155526000      5.691862000
H       -4.422185000      1.699700000      4.508156000
H       -4.233426000      1.970949000      2.104453000
H       -4.649403000     -0.031511000      0.937552000
H       -3.809209000     -1.295769000      4.242110000
H       -1.995958000      0.906659000      5.358057000
H       -5.442136000      0.477710000      3.769137000
H       -2.707018000      1.382073000      2.727764000
H       -3.757461000     -1.027484000      2.096535000
H       -4.133706000     -0.409538000      5.705077000
H       -1.679553000     -0.016331000      3.903587000
O       -2.602806000     -0.032853000      0.759150000
O       -2.099934000     -2.082901000      6.189149000
C       -5.033762000     -3.796297000     -3.033560000
C       -5.777730000     -2.740332000     -3.854936000
C       -6.481999000     -1.668422000     -3.031548000
C       -3.925765000     -3.255391000     -2.130696000
C       -4.412003000     -2.177047000     -1.146244000
C       -4.577280000     -0.830685000     -1.801643000
H       -5.766473000     -4.330279000     -2.410075000
H       -5.097491000     -2.235860000     -4.553495000
H       -6.990302000     -2.092986000     -2.155995000
H       -3.087235000     -2.848717000     -2.707287000
H       -3.689258000     -2.048549000     -0.337694000
H       -4.608943000     -4.543517000     -3.714866000
H       -6.540800000     -3.238134000     -4.467087000
H       -7.228319000     -1.145099000     -3.632204000
H       -3.514429000     -4.079088000     -1.537821000
H       -5.358890000     -2.483369000     -0.682827000
O       -5.600052000     -0.604863000     -2.618917000
O       -3.790550000      0.095486000     -1.636815000
144
TS3ared  E = -3672.3765222, Imaginary frequency =227.21i
Zr      -1.238108000     -0.399478000     -1.471438000
Fe       3.400440000      0.737202000      0.686469000
S        0.012725000      0.225881000      1.206379000
S        1.618659000      0.108727000     -2.220125000
O       -1.191085000      1.625152000     -1.406861000
O       -0.378230000     -2.191605000     -0.990263000
O       -0.825921000     -0.578313000     -3.384423000
O       -0.900654000      1.077654000      5.962216000
C        1.698259000      0.311978000      1.711169000
C        2.577058000     -0.816255000      1.723427000
H        2.360192000     -1.791646000      1.312412000
C        3.797668000     -0.406035000      2.332366000
H        4.681809000     -1.020166000      2.441421000
C        3.681276000      0.967174000      2.694315000
H        4.459190000      1.583359000      3.126986000
C        2.383295000      1.417346000      2.313032000
H        2.012997000      2.427009000      2.401518000
C        3.024410000      0.673324000     -1.318199000
C        3.137375000      2.028636000     -0.876486000
H        2.361966000      2.777153000     -0.943327000
C        4.429771000      2.197765000     -0.303647000
H        4.797092000      3.101893000      0.164627000
C        5.120028000      0.953799000     -0.388706000
H        6.105894000      0.739777000      0.004416000
C        4.254967000      0.009016000     -1.014529000
H        4.469271000     -1.036148000     -1.168020000
C       -0.494269000      2.726774000     -1.112721000
C       -0.211101000      3.727855000     -2.079588000
C        0.591768000      4.795276000     -1.669828000
H        0.846733000      5.549722000     -2.404621000
C        1.085951000      4.964639000     -0.367989000
C        0.694958000      4.020742000      0.576406000
H        0.985748000      4.130041000      1.616601000
C       -0.074917000      2.914445000      0.219218000
C       -0.555947000      1.966713000      1.267331000
H       -1.634611000      1.832515000      1.167870000
H       -0.355978000      2.351541000      2.270167000
C       -0.783915000      3.671126000     -3.502671000
C       -0.144072000      2.513890000     -4.286781000
H        0.945952000      2.624260000     -4.323386000
H       -0.521681000      2.509374000     -5.318099000
H       -0.371412000      1.547282000     -3.837626000
C       -0.516151000      4.969789000     -4.280488000
H       -0.930115000      5.848519000     -3.770802000
H       -0.993554000      4.901817000     -5.264695000
H        0.553869000      5.137886000     -4.452264000
C       -2.313355000      3.480050000     -3.442523000
H       -2.581885000      2.543780000     -2.950274000
H       -2.725391000      3.465452000     -4.459416000
H       -2.785191000      4.306638000     -2.897101000
C        2.003396000      6.145405000     -0.041229000
C        1.231504000      7.465598000     -0.221931000
H        0.367206000      7.504725000      0.451120000
H        0.861586000      7.576581000     -1.247130000
H        1.877628000      8.325108000     -0.002605000
C        3.217018000      6.126330000     -0.990751000
H        3.771267000      5.185651000     -0.895927000
H        3.898951000      6.953794000     -0.757858000
H        2.917776000      6.228874000     -2.038986000
C        2.531141000      6.081018000      1.398558000
H        3.085002000      5.151424000      1.581035000
H        1.721638000      6.151090000      2.134886000
H        3.213628000      6.918629000      1.582793000
C        0.737414000     -2.837804000     -0.627551000
C        0.730474000     -3.816684000      0.406201000
C        1.950671000     -4.395355000      0.760544000
H        1.957032000     -5.118562000      1.567255000
C        3.168472000     -4.114509000      0.127864000
C        3.121399000     -3.225714000     -0.940542000
H        4.015910000     -3.024926000     -1.522174000
C        1.942490000     -2.579642000     -1.316258000
C        1.959027000     -1.671315000     -2.508527000
H        1.155610000     -1.924981000     -3.206055000
H        2.912287000     -1.742126000     -3.041555000
C        4.455568000     -4.796316000      0.598121000
C        4.347374000     -6.314624000      0.361415000
H        3.500503000     -6.746248000      0.906218000
H        5.258846000     -6.824964000      0.697790000
H        4.205128000     -6.531489000     -0.703528000
C        4.660663000     -4.526098000      2.100719000
H        4.729000000     -3.449833000      2.294925000
H        5.586147000     -4.998707000      2.452804000
H        3.836769000     -4.920027000      2.704755000
C        5.690485000     -4.274123000     -0.148411000
H        5.640418000     -4.487495000     -1.222567000
H        6.592957000     -4.760433000      0.239528000
H        5.811510000     -3.191681000     -0.016211000
C       -0.575613000     -4.306679000      1.044832000
C       -0.341030000     -5.345165000      2.152435000
H        0.168121000     -6.242970000      1.783010000
H       -1.309422000     -5.663280000      2.555895000
H        0.241611000     -4.930741000      2.984012000
C       -1.405753000     -4.986451000     -0.062998000
H       -1.529252000     -4.323020000     -0.922319000
H       -2.398952000     -5.265181000      0.313417000
H       -0.904855000     -5.896892000     -0.412416000
C       -1.362751000     -3.144977000      1.669152000
H       -0.759551000     -2.629802000      2.425711000
H       -2.270673000     -3.522253000      2.157979000
H       -1.655898000     -2.416366000      0.917550000
C       -0.055902000      1.616115000      4.952669000
C       -1.297392000     -1.030849000     -4.614241000
H       -0.790658000     -1.966464000     -4.897316000
H       -2.378382000     -1.216946000     -4.572753000
H       -1.095859000     -0.279954000     -5.390769000
H        0.902793000      1.805738000      5.438576000
H        0.102667000      0.904966000      4.133714000
H       -0.445173000      2.562613000      4.556428000
C       -4.870412000      0.856048000      2.866278000
C       -4.082982000      0.860354000      1.551507000
C       -3.303722000     -0.431185000      1.310685000
C       -4.094149000      0.399028000      4.106865000
C       -2.780371000      1.139324000      4.353995000
C       -2.196862000      0.774913000      5.711408000
H       -5.273340000      1.863783000      3.038592000
H       -4.758770000      1.021918000      0.705236000
H       -3.960150000     -1.292510000      1.529076000
H       -3.871820000     -0.673645000      4.038662000
H       -2.933262000      2.229555000      4.336328000
H       -5.743839000      0.196145000      2.759282000
H       -3.394579000      1.712598000      1.535856000
H       -2.470339000     -0.520100000      2.019597000
H       -4.727065000      0.509899000      4.993166000
H       -2.056748000      0.925735000      3.559584000
O       -2.823721000     -0.542193000      0.001210000
O       -2.840730000      0.251982000      6.588671000
C       -6.539522000     -3.322479000     -1.304452000
C       -7.080403000     -1.895990000     -1.420351000
C       -6.273293000     -0.848834000     -0.663981000
C       -5.086228000     -3.491268000     -1.752128000
C       -4.095090000     -2.657693000     -0.924651000
C       -4.013270000     -1.235089000     -1.419502000
H       -6.622036000     -3.647968000     -0.256578000
H       -7.127207000     -1.584605000     -2.472084000
H       -6.011644000     -1.181886000      0.347246000
H       -4.976699000     -3.240074000     -2.815427000
H       -3.085158000     -3.054328000     -1.010636000
H       -7.181501000     -3.995456000     -1.886644000
H       -8.108880000     -1.867930000     -1.036902000
H       -6.837042000      0.082248000     -0.572736000
H       -4.803536000     -4.546007000     -1.651977000
H       -4.363256000     -2.699766000      0.135775000
O       -5.090361000     -0.454494000     -1.382156000
O       -3.172229000     -0.937849000     -2.326662000
144
6cred E = -3672.3873466
Zr      -1.186576000     -0.440490000     -1.544862000
Fe       3.338181000      0.763805000      0.652619000
S       -0.058985000      0.247266000      1.157813000
S        1.648764000      0.049076000     -2.294196000
O       -1.197861000      1.587382000     -1.476309000
O       -0.345353000     -2.216702000     -0.986312000
O       -0.857966000     -0.680636000     -3.454293000
O       -0.536222000      0.644262000      5.961177000
C        1.626729000      0.347771000      1.663697000
C        2.509283000     -0.776498000      1.709403000
H        2.301923000     -1.761547000      1.317233000
C        3.720203000     -0.348230000      2.324781000
H        4.605576000     -0.955962000      2.456136000
C        3.593466000      1.030964000      2.658974000
H        4.363918000      1.659259000      3.087544000
C        2.299473000      1.468696000      2.251213000
H        1.922550000      2.477636000      2.315301000
C        3.011754000      0.659287000     -1.359360000
C        3.085010000      2.023299000     -0.936415000
H        2.296607000      2.754991000     -1.033405000
C        4.360603000      2.227361000     -0.337750000
H        4.698135000      3.145177000      0.126141000
C        5.077645000      0.996713000     -0.386696000
H        6.057540000      0.809146000      0.033803000
C        4.247309000      0.024754000     -1.017619000
H        4.485663000     -1.018050000     -1.151421000
C       -0.521267000      2.703825000     -1.190507000
C       -0.226059000      3.687486000     -2.171035000
C        0.555163000      4.771567000     -1.763037000
H        0.820143000      5.513878000     -2.506519000
C        1.013717000      4.974183000     -0.452837000
C        0.610988000      4.045280000      0.501810000
H        0.871290000      4.181478000      1.547029000
C       -0.137140000      2.923324000      0.147335000
C       -0.640426000      1.986181000      1.194449000
H       -1.715173000      1.844077000      1.059773000
H       -0.472469000      2.374758000      2.203343000
C       -0.763285000      3.596528000     -3.606432000
C       -0.087098000      2.436859000     -4.355285000
H        1.002472000      2.556601000     -4.359506000
H       -0.431504000      2.414812000     -5.397761000
H       -0.319299000      1.473451000     -3.902599000
C       -0.494992000      4.885277000     -4.400529000
H       -0.931920000      5.766681000     -3.915464000
H       -0.949302000      4.794168000     -5.393695000
H        0.576283000      5.065034000     -4.551615000
C       -2.290572000      3.382105000     -3.580951000
H       -2.558979000      2.452207000     -3.076611000
H       -2.675539000      3.341355000     -4.607692000
H       -2.788991000      4.211856000     -3.065080000
C        1.903177000      6.177139000     -0.129426000
C        1.119039000      7.480216000     -0.372025000
H        0.231834000      7.524405000      0.270059000
H        0.782934000      7.558892000     -1.411662000
H        1.745292000      8.354682000     -0.154466000
C        3.146929000      6.150484000     -1.038849000
H        3.711754000      5.221808000     -0.899373000
H        3.808716000      6.994802000     -0.808519000
H        2.880070000      6.218200000     -2.098579000
C        2.383753000      6.161394000      1.327913000
H        2.947634000      5.247715000      1.554586000
H        1.548944000      6.236752000      2.034817000
H        3.045160000      7.015928000      1.511069000
C        0.766207000     -2.862680000     -0.611304000
C        0.749133000     -3.833738000      0.428826000
C        1.968502000     -4.392845000      0.814597000
H        1.967018000     -5.106707000      1.629690000
C        3.195398000     -4.102047000      0.204168000
C        3.156838000     -3.235716000     -0.883179000
H        4.059104000     -3.036619000     -1.453402000
C        1.977031000     -2.611248000     -1.292159000
C        1.999603000     -1.739842000     -2.511800000
H        1.202825000     -2.018820000     -3.208965000
H        2.957105000     -1.825155000     -3.034930000
C        4.482569000     -4.751739000      0.717430000
C        4.408571000     -6.275754000      0.506390000
H        3.556731000     -6.713513000      1.038380000
H        5.320687000     -6.762227000      0.874683000
H        4.296906000     -6.514768000     -0.557378000
C        4.644695000     -4.451176000      2.219648000
H        4.686775000     -3.370596000      2.396545000
H        5.570216000     -4.898607000      2.602924000
H        3.814087000     -4.851125000      2.810373000
C        5.725664000     -4.218818000     -0.007506000
H        5.707705000     -4.453481000     -1.078190000
H        6.627304000     -4.679134000      0.412604000
H        5.821532000     -3.131775000      0.106681000
C       -0.564649000     -4.322617000      1.050721000
C       -0.347858000     -5.391383000      2.132105000
H        0.158629000     -6.281455000      1.740918000
H       -1.322137000     -5.712927000      2.518103000
H        0.229791000     -5.005564000      2.980750000
C       -1.412489000     -4.957289000     -0.070373000
H       -1.558300000     -4.258790000     -0.898084000
H       -2.396032000     -5.256754000      0.314414000
H       -0.915143000     -5.850689000     -0.465746000
C       -1.326562000     -3.159124000      1.700181000
H       -0.719578000     -2.681107000      2.478332000
H       -2.254300000     -3.520039000      2.162962000
H       -1.582822000     -2.407489000      0.958005000
C        0.209623000      1.279336000      4.929407000
C       -1.535200000     -1.001788000     -4.634702000
H       -1.104164000     -1.909768000     -5.079505000
H       -2.600065000     -1.174141000     -4.430802000
H       -1.437794000     -0.179050000     -5.355697000
H        1.206705000      1.444354000      5.340501000
H        0.299302000      0.640784000      4.045116000
H       -0.222434000      2.247578000      4.646167000
C       -4.755716000      0.673075000      3.218485000
C       -4.083878000      0.754359000      1.842900000
C       -3.432731000     -0.563440000      1.449592000
C       -3.890174000      0.102024000      4.347718000
C       -2.535556000      0.786954000      4.518093000
C       -1.837553000      0.316019000      5.784964000
H       -5.097646000      1.679390000      3.495871000
H       -4.811505000      1.039564000      1.079417000
H       -4.132320000     -1.392929000      1.603673000
H       -3.715308000     -0.970139000      4.191068000
H       -2.654641000      1.879317000      4.585178000
H       -5.662000000      0.055955000      3.139924000
H       -3.328981000      1.546589000      1.852488000
H       -2.559127000     -0.772157000      2.069582000
H       -4.436251000      0.169529000      5.293909000
H       -1.891116000      0.611470000      3.648120000
O       -2.962099000     -0.602302000      0.097740000
O       -2.394427000     -0.310673000      6.653441000
C       -6.572258000     -2.873651000     -1.735905000
C       -6.973573000     -1.398861000     -1.715911000
C       -6.273527000     -0.567568000     -0.645042000
C       -5.070843000     -3.117216000     -1.894675000
C       -4.232482000     -2.529399000     -0.756655000
C       -3.891012000     -1.052836000     -0.971916000
H       -6.909065000     -3.345077000     -0.799703000
H       -6.760097000     -0.929075000     -2.684711000
H       -6.277320000     -1.085746000      0.326195000
H       -4.709609000     -2.703350000     -2.843837000
H       -3.264009000     -3.028806000     -0.700738000
H       -7.112042000     -3.381754000     -2.545540000
H       -8.057820000     -1.322478000     -1.555207000
H       -6.803253000      0.379753000     -0.504453000
H       -4.890928000     -4.198687000     -1.933847000
H       -4.731437000     -2.702321000      0.204074000
O       -4.958691000     -0.167058000     -1.015988000
O       -3.118655000     -0.893430000     -2.068026000
144
7cred E = -3672.3969988 
Zr      -1.137089000     -0.749224000     -2.187941000
Fe       2.693950000     -0.102460000      0.823531000
S       -0.704151000     -0.835767000      0.639652000
S        1.687281000     -0.312360000     -2.504594000
O       -1.116052000      1.235923000     -1.752857000
O       -0.409086000     -2.645449000     -2.123888000
O       -1.185034000     -0.541952000     -4.114761000
O       -0.849300000     -5.090705000      3.287435000
C        0.871242000     -0.776222000      1.430465000
C        1.809060000     -1.854280000      1.360901000
H        1.727670000     -2.724520000      0.727906000
C        2.882895000     -1.552903000      2.246390000
H        3.775487000     -2.151063000      2.375521000
C        2.618115000     -0.291808000      2.855240000
H        3.273532000      0.242004000      3.531633000
C        1.374430000      0.192645000      2.354523000
H        0.928928000      1.149504000      2.576601000
C        2.744722000      0.203563000     -1.190734000
C        2.599121000      1.448622000     -0.500121000
H        1.769239000      2.134212000     -0.591906000
C        3.724884000      1.599074000      0.358492000
H        3.879082000      2.416575000      1.050226000
C        4.559386000      0.454067000      0.209947000
H        5.461539000      0.242277000      0.769679000
C        3.957378000     -0.412821000     -0.748088000
H        4.320111000     -1.387056000     -1.038956000
C       -0.743467000      2.224258000     -0.941139000
C       -0.286109000      3.469987000     -1.447393000
C        0.180772000      4.403191000     -0.519865000
H        0.565340000      5.345327000     -0.892684000
C        0.179881000      4.202929000      0.868194000
C       -0.366739000      3.008985000      1.329573000
H       -0.465426000      2.826268000      2.395990000
C       -0.822814000      2.025216000      0.451462000
C       -1.487882000      0.794667000      0.982866000
H       -2.462447000      0.658153000      0.499802000
H       -1.639485000      0.857194000      2.064724000
C       -0.328378000      3.788886000     -2.947813000
C        0.576065000      2.822883000     -3.731412000
H        1.603755000      2.849305000     -3.350546000
H        0.599252000      3.102007000     -4.792619000
H        0.213639000      1.798753000     -3.660504000
C        0.144049000      5.218580000     -3.250562000
H       -0.464873000      5.971728000     -2.736399000
H        0.058563000      5.405487000     -4.327140000
H        1.194416000      5.372036000     -2.974928000
C       -1.780653000      3.659276000     -3.447807000
H       -2.167922000      2.655212000     -3.266997000
H       -1.830612000      3.861869000     -4.525449000
H       -2.433121000      4.376923000     -2.936384000
C        0.746079000      5.280984000      1.796130000
C       -0.048918000      6.588599000      1.619380000
H       -1.106190000      6.435072000      1.863819000
H        0.005525000      6.960235000      0.590481000
H        0.346287000      7.371838000      2.278423000
C        2.224922000      5.527694000      1.441220000
H        2.809712000      4.609148000      1.567775000
H        2.654247000      6.299978000      2.091750000
H        2.345887000      5.858980000      0.404489000
C        0.674700000      4.870459000      3.272823000
H        1.239538000      3.949675000      3.464334000
H       -0.359111000      4.716798000      3.603917000
H        1.106627000      5.659442000      3.899068000
C        0.547546000     -3.424604000     -1.611898000
C        0.240780000     -4.582172000     -0.850926000
C        1.312457000     -5.239948000     -0.242810000
H        1.091438000     -6.096704000      0.382874000
C        2.658013000     -4.871686000     -0.400735000
C        2.924939000     -3.821229000     -1.275506000
H        3.948863000     -3.542173000     -1.505069000
C        1.892841000     -3.100882000     -1.879054000
C        2.199178000     -2.035694000     -2.884156000
H        1.639561000     -2.214401000     -3.810369000
H        3.263957000     -2.012216000     -3.135071000
C        3.752545000     -5.636910000      0.347519000
C        3.803414000     -7.090144000     -0.160000000
H        2.846795000     -7.601258000     -0.006737000
H        4.577751000     -7.658794000      0.370360000
H        4.029532000     -7.118107000     -1.232030000
C        3.440148000     -5.634582000      1.856245000
H        3.381342000     -4.608591000      2.238127000
H        4.224823000     -6.162718000      2.412003000
H        2.489032000     -6.129816000      2.077693000
C        5.135440000     -5.001157000      0.151353000
H        5.455480000     -5.032650000     -0.896706000
H        5.883349000     -5.547582000      0.737282000
H        5.147137000     -3.955422000      0.484105000
C       -1.187788000     -5.140221000     -0.776456000
C       -1.248297000     -6.448647000      0.026729000
H       -0.613585000     -7.227697000     -0.413200000
H       -2.277433000     -6.823158000      0.026008000
H       -0.962449000     -6.308655000      1.074498000
C       -1.672184000     -5.438200000     -2.209933000
H       -1.671523000     -4.533497000     -2.823697000
H       -2.695424000     -5.832786000     -2.181410000
H       -1.030640000     -6.187456000     -2.689129000
C       -2.146947000     -4.138183000     -0.116014000
H       -1.723618000     -3.779609000      0.824374000
H       -3.104734000     -4.622097000      0.108510000
H       -2.351668000     -3.273386000     -0.746117000
C        0.054399000     -3.996147000      3.171286000
C       -1.206785000      0.089118000     -5.356298000
H       -1.792321000     -0.505520000     -6.069851000
H       -1.654082000      1.089266000     -5.279140000
H       -0.184606000      0.197073000     -5.744215000
H        1.053465000     -4.425324000      3.249801000
H       -0.037504000     -3.509341000      2.196651000
H       -0.082075000     -3.254530000      3.966435000
C       -4.621593000     -1.919473000      2.787777000
C       -4.256260000     -1.458974000      1.366574000
C       -5.388803000     -1.754583000      0.385992000
C       -4.197494000     -3.363590000      3.072663000
C       -2.696545000     -3.460319000      3.338569000
C       -2.191871000     -4.887781000      3.279821000
H       -4.155925000     -1.253310000      3.527372000
H       -4.052990000     -0.387438000      1.353858000
H       -6.208545000     -1.040900000      0.566310000
H       -4.448786000     -4.004346000      2.219002000
H       -2.455136000     -3.051910000      4.331385000
H       -5.705811000     -1.813487000      2.938238000
H       -3.346572000     -1.955240000      1.016579000
H       -5.787973000     -2.757470000      0.576220000
H       -4.742414000     -3.777782000      3.928046000
H       -2.142638000     -2.835958000      2.627824000
O       -5.078167000     -1.784093000     -1.002466000
O       -2.916959000     -5.852087000      3.245519000
C       -5.298433000      1.810334000     -3.524582000
C       -5.327151000      2.328549000     -2.086079000
C       -5.574512000      1.247432000     -1.041602000
C       -4.358556000      0.623478000     -3.757358000
C       -4.789712000     -0.660030000     -3.043956000
C       -4.314935000     -0.760775000     -1.584041000
H       -6.315947000      1.516131000     -3.823308000
H       -4.366284000      2.798424000     -1.839309000
H       -6.443907000      0.624588000     -1.294192000
H       -3.343124000      0.894742000     -3.447363000
H       -4.380208000     -1.542535000     -3.545173000
H       -5.008187000      2.634828000     -4.189199000
H       -6.100099000      3.103821000     -1.990122000
H       -5.770818000      1.699925000     -0.062595000
H       -4.303836000      0.424948000     -4.834592000
H       -5.880271000     -0.764046000     -3.068635000
O       -4.411379000      0.447576000     -0.864972000
O       -2.974998000     -1.090784000     -1.545157000
144
TS4cred E = -3672.3625466, Imaginary frequency =230.98i
Zr      -1.142282000     -0.479933000     -1.577066000
Fe       3.550156000      0.779607000      0.684028000
S        0.165978000      0.212388000      1.217401000
S        1.780204000      0.134156000     -2.228159000
O       -1.129537000      1.529762000     -1.364253000
O       -0.200904000     -2.193327000     -0.984288000
O       -0.571895000     -0.647909000     -3.448753000
O       -5.554779000     -8.846969000     -1.565639000
C        1.854797000      0.316586000      1.720165000
C        2.755780000     -0.792421000      1.719539000
H        2.553390000     -1.770104000      1.310489000
C        3.974138000     -0.365036000      2.321120000
H        4.869149000     -0.964621000      2.421217000
C        3.836403000      1.003961000      2.689006000
H        4.605206000      1.632903000      3.119678000
C        2.528729000      1.432284000      2.316503000
H        2.148013000      2.437254000      2.413927000
C        3.171450000      0.722356000     -1.321512000
C        3.246869000      2.075520000     -0.865755000
H        2.448776000      2.800849000     -0.922016000
C        4.535470000      2.276105000     -0.293959000
H        4.877848000      3.185203000      0.183689000
C        5.259920000      1.052473000     -0.391672000
H        6.251824000      0.862461000     -0.001342000
C        4.420618000      0.089964000     -1.025929000
H        4.664875000     -0.946845000     -1.191362000
C       -0.450598000      2.656422000     -1.095693000
C       -0.200576000      3.638424000     -2.093094000
C        0.575200000      4.739358000     -1.720601000
H        0.804164000      5.478396000     -2.478335000
C        1.077773000      4.959048000     -0.432330000
C        0.734063000      4.023170000      0.537533000
H        1.050568000      4.159465000      1.566814000
C       -0.010412000      2.884211000      0.226488000
C       -0.384748000      1.949446000      1.338023000
H       -1.466397000      1.847459000      1.411000000
H       -0.047461000      2.336079000      2.303923000
C       -0.741727000      3.537072000     -3.529928000
C        0.046494000      2.474800000     -4.312403000
H        1.116996000      2.709505000     -4.320925000
H       -0.305217000      2.438544000     -5.352250000
H       -0.078609000      1.484124000     -3.876226000
C       -0.604663000      4.871306000     -4.285528000
H       -1.104132000      5.695518000     -3.761710000
H       -1.069661000      4.771306000     -5.272825000
H        0.442040000      5.149459000     -4.455314000
C       -2.237828000      3.168359000     -3.531738000
H       -2.396656000      2.152012000     -3.172199000
H       -2.633989000      3.231062000     -4.552899000
H       -2.814131000      3.856497000     -2.900900000
C        1.965012000      6.174914000     -0.153802000
C        1.167959000      7.468001000     -0.407750000
H        0.294386000      7.521879000      0.252055000
H        0.809902000      7.524152000     -1.441530000
H        1.794206000      8.349797000     -0.222086000
C        3.188203000      6.134738000     -1.090673000
H        3.763365000      5.213972000     -0.941680000
H        3.848367000      6.989433000     -0.896323000
H        2.895943000      6.174112000     -2.145268000
C        2.477175000      6.194810000      1.292401000
H        3.061641000      5.295664000      1.523988000
H        1.656218000      6.268933000      2.015415000
H        3.128030000      7.063543000      1.444338000
C        0.937433000     -2.795537000     -0.603920000
C        0.966619000     -3.736028000      0.465505000
C        2.198008000     -4.292116000      0.816714000
H        2.223462000     -4.990190000      1.644129000
C        3.402546000     -4.020340000      0.159769000
C        3.329414000     -3.154610000     -0.925277000
H        4.214656000     -2.949861000     -1.519514000
C        2.137262000     -2.533354000     -1.303078000
C        2.149081000     -1.639689000     -2.505729000
H        1.358213000     -1.912728000     -3.208910000
H        3.109204000     -1.701258000     -3.027498000
C        4.697872000     -4.688367000      0.625695000
C        4.594788000     -6.208992000      0.400702000
H        3.753144000     -6.638951000      0.955148000
H        5.510531000     -6.713373000      0.734497000
H        4.445312000     -6.434680000     -0.661389000
C        4.914174000     -4.409379000      2.125116000
H        4.975208000     -3.332251000      2.314693000
H        5.846578000     -4.873207000      2.470393000
H        4.099801000     -4.807772000      2.739076000
C        5.922315000     -4.162836000     -0.134760000
H        5.865061000     -4.385773000     -1.206540000
H        6.831998000     -4.638206000      0.249916000
H        6.034043000     -3.078303000     -0.012710000
C       -0.310433000     -4.243334000      1.142640000
C       -0.028301000     -5.230946000      2.286683000
H        0.488237000     -6.134587000      1.942558000
H       -0.982053000     -5.549746000      2.723770000
H        0.564100000     -4.773511000      3.088115000
C       -1.103687000     -5.005051000      0.065103000
H       -1.391564000     -4.339197000     -0.752213000
H       -2.007342000     -5.451264000      0.497565000
H       -0.490879000     -5.815552000     -0.347546000
C       -1.132148000     -3.090579000      1.740110000
H       -0.535455000     -2.533678000      2.471071000
H       -2.016245000     -3.485439000      2.257705000
H       -1.464265000     -2.391462000      0.973835000
C       -4.338375000     -8.627572000     -2.270954000
C       -0.978386000     -1.017551000     -4.730667000
H       -0.404747000     -1.893608000     -5.068958000
H       -2.046458000     -1.266872000     -4.744286000
H       -0.796645000     -0.193149000     -5.433413000
H       -4.187540000     -9.520667000     -2.880382000
H       -4.403684000     -7.755109000     -2.932820000
H       -3.481837000     -8.508385000     -1.596679000
C       -4.911053000     -4.645919000      1.075116000
C       -4.187130000     -3.852352000     -0.010150000
C       -5.064104000     -2.958826000     -0.856905000
C       -5.850124000     -5.745162000      0.567321000
C       -5.153035000     -6.738518000     -0.359028000
C       -6.013212000     -7.952818000     -0.654362000
H       -4.145399000     -5.105143000      1.716717000
H       -3.421636000     -3.211154000      0.432234000
H       -5.542333000     -2.191712000     -0.241390000
H       -6.711973000     -5.314925000      0.041648000
H       -4.208527000     -7.082248000      0.089896000
H       -5.473465000     -3.961357000      1.725542000
H       -3.655958000     -4.525985000     -0.687547000
H       -5.845339000     -3.508224000     -1.393642000
H       -6.269598000     -6.292898000      1.417702000
H       -4.867397000     -6.260330000     -1.303941000
O       -4.206758000     -2.375950000     -1.852999000
O       -7.070712000     -8.170595000     -0.115312000
C       -5.020602000      1.618139000      0.018800000
C       -3.764242000      1.267088000      0.809176000
C       -3.383154000     -0.210175000      0.898627000
C       -4.933716000      1.311384000     -1.479017000
C       -5.189424000     -0.151111000     -1.829077000
C       -3.987191000     -1.060527000     -1.928383000
H       -5.900720000      1.118269000      0.452331000
H       -2.932548000      1.797669000      0.334348000
H       -4.253247000     -0.803542000      1.227839000
H       -3.957843000      1.617612000     -1.868745000
H       -5.600694000     -0.226321000     -2.846922000
H       -5.195450000      2.695480000      0.139265000
H       -3.863477000      1.653914000      1.833931000
H       -2.612250000     -0.340649000      1.673473000
H       -5.683030000      1.915164000     -2.004670000
H       -5.953308000     -0.567164000     -1.166720000
O       -2.902551000     -0.745328000     -0.310636000
O       -3.019849000     -0.732465000     -2.684761000
144
8cred E = -3672.3873015
Zr      -1.335801000     -1.313129000     -0.058030000
Fe       3.280882000      0.321795000     -0.227930000
S        0.596892000     -0.394064000      1.868921000
S        0.667619000     -1.024929000     -2.105226000
O       -1.466824000      0.707581000     -0.228604000
O       -0.301639000     -3.054280000      0.140074000
O       -2.425906000     -1.731839000     -1.606523000
O      -16.052513000      6.655676000      1.817491000
C        2.296210000     -0.081933000      1.511622000
C        3.236166000     -1.119868000      1.227722000
H        3.002134000     -2.162885000      1.079629000
C        4.526972000     -0.524736000      1.152808000
H        5.442338000     -1.042820000      0.898301000
C        4.390234000      0.873455000      1.391128000
H        5.181677000      1.610868000      1.346963000
C        3.010314000      1.154147000      1.611947000
H        2.576110000      2.131355000      1.755168000
C        2.143948000     -0.092459000     -1.872108000
C        2.144735000      1.313242000     -1.603349000
H        1.278796000      1.917443000     -1.370306000
C        3.495748000      1.760194000     -1.659529000
H        3.830137000      2.767848000     -1.449967000
C        4.327902000      0.640153000     -1.949664000
H        5.409416000      0.642680000     -1.998809000
C        3.495483000     -0.509514000     -2.081972000
H        3.830118000     -1.522025000     -2.250595000
C       -0.950669000      1.929067000     -0.105190000
C       -1.175557000      2.925117000     -1.090664000
C       -0.503219000      4.138419000     -0.937155000
H       -0.636190000      4.897289000     -1.699404000
C        0.329612000      4.443538000      0.149175000
C        0.437003000      3.480564000      1.148209000
H        1.004692000      3.687787000      2.051111000
C       -0.189530000      2.238195000      1.038293000
C       -0.116945000      1.267450000      2.177412000
H       -1.120996000      0.998636000      2.522358000
H        0.423736000      1.696065000      3.026859000
C       -2.133636000      2.681506000     -2.264317000
C       -1.579523000      1.577306000     -3.179763000
H       -0.577791000      1.834208000     -3.543824000
H       -2.233613000      1.439659000     -4.050441000
H       -1.517301000      0.627100000     -2.651625000
C       -2.332879000      3.944119000     -3.116114000
H       -2.725703000      4.780094000     -2.525123000
H       -3.055713000      3.731940000     -3.912283000
H       -1.402918000      4.266365000     -3.599631000
C       -3.516938000      2.260618000     -1.724899000
H       -3.456077000      1.324692000     -1.165561000
H       -4.216845000      2.120236000     -2.558804000
H       -3.926657000      3.034463000     -1.064394000
C        1.053762000      5.791156000      0.201554000
C        0.024001000      6.936786000      0.189628000
H       -0.647665000      6.864009000      1.052294000
H       -0.592680000      6.919264000     -0.715383000
H        0.530729000      7.909258000      0.228459000
C        1.975014000      5.913483000     -1.027538000
H        2.717683000      5.106742000     -1.034877000
H        2.509059000      6.871950000     -1.015655000
H        1.412173000      5.856025000     -1.965298000
C        1.918669000      5.935796000      1.460627000
H        2.687649000      5.155260000      1.516002000
H        1.316139000      5.893456000      2.375502000
H        2.431426000      6.904401000      1.449110000
C        0.915527000     -3.602552000      0.157830000
C        1.361999000     -4.392820000      1.248965000
C        2.689762000     -4.825151000      1.215443000
H        3.059659000     -5.400443000      2.055892000
C        3.579693000     -4.568654000      0.161191000
C        3.067614000     -3.892202000     -0.942664000
H        3.683735000     -3.726727000     -1.821344000
C        1.756114000     -3.416113000     -0.958598000
C        1.204567000     -2.779341000     -2.195421000
H        0.265054000     -3.264213000     -2.487739000
H        1.902041000     -2.865338000     -3.034219000
C        5.030467000     -5.049312000      0.250951000
C        5.061623000     -6.589106000      0.272646000
H        4.502360000     -6.989271000      1.125469000
H        6.093809000     -6.954601000      0.345981000
H        4.615828000     -6.998795000     -0.640979000
C        5.672511000     -4.506849000      1.542291000
H        5.643384000     -3.411638000      1.561855000
H        6.720198000     -4.825072000      1.612333000
H        5.157066000     -4.866673000      2.438750000
C        5.872387000     -4.561202000     -0.935615000
H        5.510343000     -4.965297000     -1.888293000
H        6.911137000     -4.889653000     -0.815304000
H        5.873095000     -3.466012000     -1.003086000
C        0.411833000     -4.814415000      2.380103000
C        1.096151000     -5.766396000      3.373710000
H        1.470903000     -6.673835000      2.885048000
H        0.368602000     -6.077955000      4.131715000
H        1.928990000     -5.283995000      3.899965000
C       -0.789810000     -5.563008000      1.767812000
H       -1.339935000     -4.924068000      1.073071000
H       -1.477486000     -5.879578000      2.562165000
H       -0.455385000     -6.458147000      1.229625000
C       -0.093812000     -3.599486000      3.177707000
H        0.742613000     -2.995272000      3.546072000
H       -0.674049000     -3.941751000      4.044285000
H       -0.744911000     -2.960578000      2.580573000
C      -17.121846000      7.604209000      1.876937000
C       -3.033456000     -1.693413000     -2.857715000
H       -3.638936000     -2.596743000     -3.012845000
H       -3.683273000     -0.812051000     -2.946064000
H       -2.274260000     -1.638521000     -3.651057000
H      -18.027431000      7.043373000      1.642037000
H      -17.192261000      8.045759000      2.875695000
H      -16.968011000      8.406812000      1.149193000
C      -11.311679000      5.509187000      2.194450000
C       -9.906324000      6.032746000      2.487986000
C       -8.855768000      4.941034000      2.395873000
C      -12.374055000      6.603274000      2.285575000
C      -13.774962000      6.080051000      1.992931000
C      -14.829739000      7.158607000      2.081427000
H      -11.335411000      5.058208000      1.190895000
H       -9.643867000      6.832272000      1.783882000
H       -8.849168000      4.500373000      1.389090000
H      -12.138488000      7.414609000      1.585823000
H      -14.054929000      5.277060000      2.688159000
H      -11.558378000      4.699610000      2.897861000
H       -9.867016000      6.473499000      3.492021000
H       -9.074185000      4.138319000      3.113981000
H      -12.360023000      7.058060000      3.283771000
H      -13.833331000      5.633066000      0.991262000
O       -7.592240000      5.541352000      2.685945000
O      -14.628953000      8.321582000      2.350593000
C       -5.233433000      1.171212000      2.105394000
C       -3.850350000      0.526351000      2.078314000
C       -3.872344000     -0.952249000      1.701468000
C       -5.159566000      2.665495000      2.414613000
C       -6.526313000      3.339090000      2.386891000
C       -6.441689000      4.822516000      2.693258000
H       -5.716108000      1.024970000      1.127067000
H       -3.226199000      1.049911000      1.345516000
H       -4.489142000     -1.090192000      0.797426000
H       -4.500564000      3.162327000      1.692043000
H       -7.205379000      2.863220000      3.108870000
H       -5.874916000      0.666278000      2.843374000
H       -3.362431000      0.639483000      3.056573000
H       -4.335851000     -1.546634000      2.502252000
H       -4.698964000      2.828242000      3.396452000
H       -7.000432000      3.202105000      1.404557000
O       -2.575701000     -1.449507000      1.463814000
O       -5.408321000      5.393442000      2.943068000
102
dox  E = -2825.8975152
Fe      -0.019966000      2.641102000      0.034351000
S       -1.272516000     -0.023703000     -1.917396000
S        1.259948000     -0.055217000      1.923247000
O        0.612066000     -3.131345000      1.353951000
O       -0.592706000     -3.110842000     -1.417280000
O       -1.654952000     -1.145278000      0.743901000
O        1.650213000     -1.108573000     -0.764766000
C        0.988204000     -4.077139000      2.312703000
C       -2.766523000     -0.551753000      0.302035000
C       -3.946779000     -0.519888000      1.080429000
C       -5.038300000      0.185589000      0.560585000
H       -5.938897000      0.223816000      1.157957000
C       -5.053510000      0.824388000     -0.687387000
C       -3.895454000      0.733538000     -1.459701000
H       -3.856578000      1.159238000     -2.458744000
C       -2.769230000      0.084140000     -0.959162000
C       -4.029734000     -1.275221000      2.415962000
C       -5.405809000     -1.117360000      3.079611000
H       -5.418352000     -1.677104000      4.020864000
H       -6.213134000     -1.514943000      2.454027000
H       -5.632235000     -0.071268000      3.318621000
C       -3.800258000     -2.778655000      2.157232000
H       -2.808294000     -2.967784000      1.740312000
H       -4.550384000     -3.170006000      1.460840000
H       -3.886418000     -3.336752000      3.097120000
C       -2.971727000     -0.753740000      3.408292000
H       -3.063856000     -1.283597000      4.363512000
H       -3.118645000      0.315005000      3.610353000
H       -1.957014000     -0.913323000      3.035334000
C       -6.272014000      1.580501000     -1.227626000
C       -7.435713000      1.600482000     -0.227795000
H       -7.799340000      0.590950000     -0.004784000
H       -8.274482000      2.162783000     -0.651797000
H       -7.157431000      2.085564000      0.715383000
C       -6.757491000      0.905659000     -2.524762000
H       -5.984727000      0.906262000     -3.301541000
H       -7.629996000      1.434707000     -2.925514000
H       -7.044840000     -0.134891000     -2.338157000
C       -5.868785000      3.037961000     -1.526221000
H       -5.079982000      3.096248000     -2.285769000
H       -5.508870000      3.537289000     -0.618269000
H       -6.727889000      3.603292000     -1.905400000
C       -0.590129000      1.585865000     -1.729830000
C       -1.280819000      2.835530000     -1.581599000
H       -2.352341000      2.951259000     -1.485372000
C       -0.302577000      3.875976000     -1.590765000
H       -0.502740000      4.935295000     -1.489192000
C        0.983138000      3.269147000     -1.698372000
H        1.936485000      3.781673000     -1.670872000
C        0.806527000      1.863002000     -1.778178000
H        1.588960000      1.118769000     -1.803792000
C        0.559901000      1.550451000      1.775371000
C       -0.839360000      1.813030000      1.827676000
H       -1.615228000      1.061490000      1.835695000
C       -1.029131000      3.219087000      1.779084000
H       -1.987190000      3.723184000      1.761973000
C        0.250961000      3.840393000      1.686818000
H        0.441238000      4.903576000      1.609657000
C        1.238622000      2.809323000      1.655450000
H        2.309252000      2.935350000      1.564091000
C        2.756377000     -0.521314000     -0.303054000
C        2.755670000      0.085691000      0.968781000
C        3.882246000      0.728454000      1.491693000
H        3.833326000      1.128496000      2.499001000
C        5.038922000      0.832210000      0.727309000
C        5.025292000      0.220571000     -0.539770000
H        5.933715000      0.274595000     -1.127728000
C        3.941472000     -0.470055000     -1.080892000
C        4.027784000     -1.192547000     -2.433833000
C        3.801435000     -2.702401000     -2.212541000
H        3.891721000     -3.236850000     -3.165660000
H        2.808814000     -2.904541000     -1.803473000
H        4.550790000     -3.108840000     -1.523989000
C        2.970557000     -0.648691000     -3.414893000
H        3.113970000      0.425620000     -3.587878000
H        1.955457000     -0.822176000     -3.049450000
H        3.067546000     -1.152545000     -4.383573000
C        5.404921000     -1.014934000     -3.090121000
H        6.211577000     -1.426939000     -2.472985000
H        5.629256000      0.037541000     -3.301713000
H        5.420931000     -1.550290000     -4.045366000
C        6.301482000      1.548072000      1.215434000
C        6.118645000      2.151174000      2.614120000
H        7.038646000      2.660317000      2.919958000
H        5.904966000      1.382980000      3.366473000
H        5.311750000      2.894727000      2.636766000
C        7.469643000      0.544523000      1.270091000
H        7.686111000      0.114562000      0.286331000
H        7.243759000     -0.280077000      1.955235000
H        8.381145000      1.041831000      1.621527000
C        6.646640000      2.688498000      0.238418000
H        7.550806000      3.212387000      0.569397000
H        5.830550000      3.419563000      0.186208000
H        6.832160000      2.318212000     -0.775519000
C       -0.933825000     -4.151280000     -2.288016000
H       -2.023269000     -4.201561000     -2.400465000
H        0.277139000     -4.911662000      2.320317000
H        1.988400000     -4.464398000      2.085620000
H        1.002976000     -3.614580000      3.307081000
H       -0.482775000     -3.976938000     -3.272043000
H       -0.572771000     -5.109905000     -1.896149000
Hf       0.002248000     -1.984346000     -0.018654000
120
1dox  E = -3210.9315383  
Fe      -1.670074000     -2.655784000     -1.397038000
S       -1.544616000     -1.014649000      1.723406000
S        1.194250000     -0.717684000     -2.000623000
O        0.560514000      2.519313000     -1.961774000
O        0.890465000      3.006121000      1.054219000
O       -1.290845000      1.270672000     -0.117149000
O        1.377211000      0.046286000      0.811089000
C        1.138997000      2.804647000     -3.195509000
C       -2.534865000      1.142470000      0.341011000
C       -3.584432000      2.014476000     -0.053068000
C       -4.863105000      1.761160000      0.456705000
H       -5.662212000      2.420286000      0.148520000
C       -5.181128000      0.727083000      1.345087000
C       -4.132537000     -0.099462000      1.741746000
H       -4.295833000     -0.907669000      2.449684000
C       -2.849353000      0.087660000      1.230230000
C       -3.339662000      3.212572000     -0.984967000
C       -4.637371000      3.975060000     -1.299446000
H       -4.404137000      4.819416000     -1.957148000
H       -5.107602000      4.387182000     -0.399329000
H       -5.370331000      3.347315000     -1.820405000
C       -2.381496000      4.204663000     -0.297948000
H       -1.432271000      3.738982000     -0.032470000
H       -2.832854000      4.601435000      0.618681000
H       -2.167222000      5.046692000     -0.966952000
C       -2.750710000      2.746968000     -2.331083000
H       -2.695547000      3.595161000     -3.024075000
H       -3.394816000      1.986148000     -2.790677000
H       -1.738759000      2.355563000     -2.222604000
C       -6.594990000      0.483594000      1.881969000
C       -7.611846000      1.487751000      1.323627000
H       -7.362737000      2.517808000      1.603467000
H       -8.605458000      1.269205000      1.729681000
H       -7.683701000      1.433173000      0.230869000
C       -6.586334000      0.605394000      3.417683000
H       -5.913868000     -0.123975000      3.882538000
H       -7.591718000      0.432416000      3.819536000
H       -6.261743000      1.605131000      3.726753000
C       -7.047520000     -0.934309000      1.481560000
H       -6.388308000     -1.705146000      1.897553000
H       -7.058040000     -1.046006000      0.390365000
H       -8.059977000     -1.133374000      1.852128000
C       -1.889954000     -2.412324000      0.765668000
C       -3.103058000     -2.776354000      0.090592000
H       -4.013341000     -2.191398000      0.094843000
C       -2.897428000     -4.039144000     -0.542003000
H       -3.636511000     -4.585750000     -1.114511000
C       -1.535879000     -4.416278000     -0.336964000
H       -1.047585000     -5.299648000     -0.728349000
C       -0.909277000     -3.402275000      0.440562000
H        0.131219000     -3.374085000      0.736151000
C       -0.333299000     -1.477511000     -2.481132000
C       -1.602273000     -0.824222000     -2.476966000
H       -1.801526000      0.132606000     -2.014309000
C       -2.545393000     -1.691243000     -3.084307000
H       -3.608456000     -1.504280000     -3.168534000
C       -1.871983000     -2.878757000     -3.486432000
H       -2.331911000     -3.746622000     -3.942226000
C       -0.505547000     -2.760453000     -3.107462000
H        0.268729000     -3.498098000     -3.266499000
C        1.849423000     -1.166275000      0.602215000
C        1.801042000     -1.749009000     -0.683377000
C        2.229138000     -3.055028000     -0.935104000
H        2.200829000     -3.427667000     -1.952396000
C        2.678411000     -3.855491000      0.108236000
C        2.780880000     -3.249131000      1.376094000
H        3.185628000     -3.847733000      2.183861000
C        2.426225000     -1.931120000      1.656854000
C        2.703795000     -1.286913000      3.022034000
C        3.651877000     -0.087389000      2.804892000
H        3.879859000      0.387581000      3.766873000
H        3.194939000      0.659903000      2.150993000
H        4.596110000     -0.420280000      2.356798000
C        1.404617000     -0.799816000      3.688396000
H        0.705462000     -1.631753000      3.832774000
H        0.913797000     -0.032989000      3.087865000
H        1.630018000     -0.376075000      4.674455000
C        3.391738000     -2.262208000      3.988002000
H        4.351057000     -2.623643000      3.598808000
H        2.759337000     -3.128394000      4.217276000
H        3.594867000     -1.749557000      4.934430000
C        3.076598000     -5.322170000     -0.073971000
C        2.856593000     -5.803240000     -1.514100000
H        3.127589000     -6.861039000     -1.598439000
H        3.474760000     -5.249320000     -2.230277000
H        1.805204000     -5.707855000     -1.816488000
C        4.565489000     -5.503167000      0.277215000
H        4.775612000     -5.218647000      1.313726000
H        5.195884000     -4.887947000     -0.374482000
H        4.863969000     -6.550912000      0.153571000
C        2.218139000     -6.197029000      0.859957000
H        2.483657000     -7.254662000      0.746615000
H        1.151420000     -6.088104000      0.627096000
H        2.357043000     -5.931881000      1.913227000
C        0.950318000      4.368305000      1.356227000
H        0.059814000      4.668495000      1.922481000
H        0.383809000      3.209008000     -3.882583000
H        1.937740000      3.552039000     -3.085175000
H        1.572957000      1.901481000     -3.650356000
H        1.836096000      4.577398000      1.970642000
H        1.005110000      4.973323000      0.441083000
C        6.326094000      3.746837000      0.864512000
C        5.137373000      4.707880000      0.921662000
C        4.346170000      4.812254000     -0.372683000
C        5.958131000      2.294602000      0.561884000
C        5.232381000      2.101934000     -0.786292000
C        3.781298000      2.475798000     -0.698952000
H        7.032602000      4.102372000      0.100512000
H        4.443267000      4.426529000      1.724663000
H        4.996819000      4.866968000     -1.254028000
H        5.338939000      1.877199000      1.365863000
H        5.256099000      1.052981000     -1.088121000
H        6.862125000      3.785729000      1.819930000
H        5.501152000      5.714518000      1.162304000
H        3.699441000      5.690643000     -0.370348000
H        6.872725000      1.692336000      0.531744000
H        5.727889000      2.692672000     -1.567886000
O        3.401276000      3.727602000     -0.544085000
O        2.907143000      1.607678000     -0.735454000
Hf       0.670317000      1.628422000     -0.249071000
120
TS1dox  E = -3210.9110006  Imaginary frequency  =198.1i
Fe      -2.070408000      2.322805000     -1.619635000
S       -0.479846000      1.444833000      1.354825000
S       -1.372004000     -1.070197000     -1.993449000
O        1.533280000     -2.351287000     -1.291400000
O        1.455936000     -0.539810000      2.103167000
O        1.555306000      0.419757000     -0.539275000
O       -0.916822000     -1.820035000      0.769502000
C        1.986767000     -2.061923000     -2.583950000
C        1.907074000      1.600646000     -0.003249000
C        3.136247000      2.224905000     -0.324119000
C        3.409404000      3.464350000      0.266295000
H        4.346473000      3.942658000      0.017699000
C        2.563063000      4.117064000      1.170793000
C        1.371672000      3.470136000      1.496495000
H        0.683322000      3.901935000      2.217921000
C        1.041921000      2.252925000      0.904270000
C        4.143868000      1.558059000     -1.273061000
C        5.410299000      2.407311000     -1.462844000
H        6.090571000      1.890330000     -2.148437000
H        5.950002000      2.559568000     -0.521081000
H        5.189897000      3.387738000     -1.901077000
C        4.584713000      0.197542000     -0.697703000
H        3.757899000     -0.509708000     -0.626837000
H        5.016618000      0.318692000      0.302005000
H        5.349515000     -0.252552000     -1.342576000
C        3.504356000      1.364408000     -2.660858000
H        4.222894000      0.901976000     -3.348603000
H        3.205857000      2.329731000     -3.087538000
H        2.628060000      0.717735000     -2.604451000
C        2.896221000      5.470191000      1.807114000
C        4.239911000      6.028327000      1.320273000
H        5.074570000      5.367425000      1.581115000
H        4.429227000      6.996981000      1.795204000
H        4.248561000      6.186806000      0.235355000
C        2.963466000      5.310705000      3.338066000
H        2.012475000      4.962881000      3.756336000
H        3.201647000      6.270707000      3.810928000
H        3.738241000      4.589248000      3.620520000
C        1.792632000      6.482658000      1.443334000
H        0.810391000      6.166034000      1.812962000
H        1.723637000      6.610132000      0.356149000
H        2.009856000      7.461703000      1.886103000
C       -1.652446000      2.407044000      0.496945000
C       -1.488947000      3.671300000     -0.159008000
H       -0.565525000      4.233798000     -0.198962000
C       -2.744486000      4.039088000     -0.729658000
H       -2.943926000      4.946302000     -1.286160000
C       -3.666129000      2.977504000     -0.482678000
H       -4.693061000      2.926010000     -0.821228000
C       -2.990364000      1.967599000      0.258818000
H       -3.404114000      1.017394000      0.570569000
C       -1.569804000      0.570753000     -2.614351000
C       -0.470696000      1.483281000     -2.703291000
H        0.495208000      1.314585000     -2.243244000
C       -0.914532000      2.649639000     -3.378172000
H       -0.329921000      3.546337000     -3.540649000
C       -2.283063000      2.473875000     -3.721601000
H       -2.916775000      3.208326000     -4.202957000
C       -2.700380000      1.199888000     -3.245623000
H       -3.691994000      0.783023000     -3.346275000
C       -2.209255000     -1.584624000      0.543570000
C       -2.638804000     -1.229844000     -0.751153000
C       -3.987630000     -1.023728000     -1.048375000
H       -4.273645000     -0.832741000     -2.074306000
C       -4.944096000     -1.067323000     -0.040348000
C       -4.497536000     -1.403265000      1.250014000
H       -5.239746000     -1.463077000      2.036610000
C       -3.172277000     -1.690173000      1.580998000
C       -2.768345000     -2.110210000      3.001345000
C       -2.102846000     -3.501087000      2.957642000
H       -1.835311000     -3.814528000      3.973628000
H       -1.193208000     -3.493827000      2.353831000
H       -2.791030000     -4.247069000      2.543322000
C       -1.794869000     -1.080945000      3.607644000
H       -2.243619000     -0.080114000      3.617466000
H       -0.850297000     -1.030588000      3.064255000
H       -1.567990000     -1.355159000      4.644913000
C       -3.984960000     -2.205563000      3.934851000
H       -4.719606000     -2.939597000      3.583277000
H       -4.487525000     -1.238873000      4.061120000
H       -3.650902000     -2.528031000      4.926646000
C       -6.426685000     -0.776817000     -0.287485000
C       -6.697957000     -0.363629000     -1.740085000
H       -7.762444000     -0.142044000     -1.870660000
H       -6.441611000     -1.160139000     -2.448338000
H       -6.138097000      0.540821000     -2.014516000
C       -7.255970000     -2.036599000      0.025424000
H       -7.133778000     -2.352945000      1.066752000
H       -6.953138000     -2.871164000     -0.616482000
H       -8.322336000     -1.844281000     -0.141549000
C       -6.877067000      0.376844000      0.629447000
H       -7.935531000      0.607274000      0.461719000
H       -6.296220000      1.286191000      0.429974000
H       -6.756922000      0.131785000      1.689647000
C        2.530158000     -0.237220000      2.950366000
H        3.043503000      0.667387000      2.597052000
H        3.044581000     -1.768634000     -2.572376000
H        1.858612000     -2.938875000     -3.233123000
H        1.407547000     -1.233985000     -3.010940000
H        2.161349000     -0.060467000      3.967307000
H        3.244037000     -1.070577000      2.968604000
C        3.909533000     -6.435108000     -0.667563000
C        4.994176000     -5.360424000     -0.765167000
C        4.534510000     -4.053244000     -1.393045000
C        2.654583000     -6.014579000      0.100978000
C        1.914855000     -4.828600000     -0.543527000
C        2.532237000     -3.511345000     -0.149729000
H        3.614508000     -6.735574000     -1.683772000
H        5.403063000     -5.129884000      0.227036000
H        3.940356000     -4.215546000     -2.299849000
H        2.900902000     -5.769639000      1.142297000
H        0.876016000     -4.781256000     -0.210471000
H        4.337703000     -7.328016000     -0.196711000
H        5.828110000     -5.743469000     -1.367205000
H        5.385397000     -3.420809000     -1.653870000
H        1.962102000     -6.863014000      0.139071000
H        1.903078000     -4.932403000     -1.633689000
O        3.795219000     -3.239771000     -0.455540000
O        2.118194000     -2.925637000      0.925883000
Hf       0.945537000     -1.270757000      0.403779000
120
TS2dox  E = -3210.9043176  Imaginary frequency  =216.52i
Fe       0.966826000     -2.786982000     -1.634266000
S       -0.125856000     -1.401460000      1.361704000
S        1.537141000      0.628567000     -1.974678000
O        0.853580000      4.611330000      0.429045000
O       -1.186877000      1.117386000      2.196227000
O       -1.734778000      0.354015000     -0.434000000
O        1.427849000      1.418462000      0.812156000
C        1.612627000      5.305409000     -0.557789000
C       -2.450789000     -0.669891000      0.070050000
C       -3.816624000     -0.862446000     -0.255567000
C       -4.478079000     -1.960566000      0.305370000
H       -5.518495000     -2.102205000      0.048250000
C       -3.892614000     -2.873234000      1.189724000
C       -2.554922000     -2.657030000      1.514431000
H       -2.040419000     -3.310474000      2.213885000
C       -1.844694000     -1.602035000      0.944313000
C       -4.560661000      0.114506000     -1.175089000
C       -6.019873000     -0.299867000     -1.421575000
H       -6.492562000      0.432521000     -2.085260000
H       -6.606246000     -0.325041000     -0.496101000
H       -6.095007000     -1.279097000     -1.908885000
C       -4.590525000      1.503571000     -0.507208000
H       -3.588106000      1.862362000     -0.268408000
H       -5.163069000      1.464088000      0.426253000
H       -5.067441000      2.238368000     -1.167153000
C       -3.867153000      0.162442000     -2.550450000
H       -4.383419000      0.865645000     -3.214573000
H       -3.896709000     -0.827182000     -3.022931000
H       -2.825897000      0.477388000     -2.468324000
C       -4.646545000     -4.059328000      1.798408000
C       -6.101264000     -4.134020000      1.316723000
H       -6.671230000     -3.242337000      1.602182000
H       -6.595726000     -4.998262000      1.773051000
H       -6.166884000     -4.254366000      0.228862000
C       -4.649502000     -3.927937000      3.333440000
H       -3.634718000     -3.920679000      3.746390000
H       -5.185269000     -4.770218000      3.786634000
H       -5.144966000     -3.001283000      3.643832000
C       -3.936132000     -5.366449000      1.395463000
H       -2.902766000     -5.398387000      1.760172000
H       -3.917662000     -5.479544000      0.304540000
H       -4.459413000     -6.232774000      1.816599000
C        0.594105000     -2.727732000      0.487964000
C       -0.032093000     -3.842612000     -0.161907000
H       -1.097192000     -4.031184000     -0.182791000
C        0.990874000     -4.638268000     -0.759662000
H        0.834134000     -5.551856000     -1.319374000
C        2.240761000     -3.987308000     -0.534005000
H        3.208645000     -4.310685000     -0.895238000
C        1.995375000     -2.806767000      0.222094000
H        2.733964000     -2.075476000      0.523518000
C        1.111400000     -0.961796000     -2.610568000
C       -0.245028000     -1.413547000     -2.674183000
H       -1.076418000     -0.911538000     -2.195566000
C       -0.268735000     -2.653306000     -3.363910000
H       -1.141870000     -3.275473000     -3.514838000
C        1.062487000     -2.980195000     -3.741725000
H        1.376112000     -3.888220000     -4.241521000
C        1.923211000     -1.949330000     -3.272513000
H        2.996050000     -1.917390000     -3.396332000
C        2.550023000      0.758513000      0.545706000
C        2.800203000      0.301400000     -0.763729000
C        3.983300000     -0.362236000     -1.097251000
H        4.161425000     -0.625053000     -2.131861000
C        4.914606000     -0.675424000     -0.113573000
C        4.645912000     -0.220387000      1.190249000
H        5.380093000     -0.435600000      1.957161000
C        3.514949000      0.509923000      1.556741000
C        3.319961000      1.044397000      2.982118000
C        3.199880000      2.582254000      2.936806000
H        3.072281000      2.972025000      3.953700000
H        2.346909000      2.908188000      2.338061000
H        4.110298000      3.026932000      2.517534000
C        2.054487000      0.436623000      3.618348000
H        2.109086000     -0.658919000      3.623576000
H        1.144052000      0.734927000      3.097002000
H        1.969585000      0.771787000      4.659046000
C        4.509807000      0.694066000      3.888540000
H        5.451383000      1.114753000      3.516274000
H        4.633330000     -0.389074000      4.009915000
H        4.337110000      1.114134000      4.885024000
C        6.191958000     -1.469022000     -0.400219000
C        6.270626000     -1.925348000     -1.863058000
H        7.184601000     -2.507295000     -2.021975000
H        6.299617000     -1.077052000     -2.556867000
H        5.421391000     -2.567786000     -2.132731000
C        7.421625000     -0.592826000     -0.095313000
H        7.441668000     -0.273388000      0.952005000
H        7.423163000      0.306703000     -0.720759000
H        8.345876000     -1.148872000     -0.291599000
C        6.219358000     -2.723690000      0.494105000
H        7.123887000     -3.311746000      0.300203000
H        5.350034000     -3.363999000      0.298053000
H        6.212154000     -2.470690000      1.559250000
C       -2.074885000      1.210162000      3.272021000
H       -2.968280000      0.602997000      3.072691000
H        1.499159000      4.820323000     -1.531238000
H        1.332739000      6.362164000     -0.616569000
H        2.649693000      5.225677000     -0.231414000
H       -1.591689000      0.840981000      4.184798000
H       -2.375261000      2.254452000      3.426008000
C       -2.897389000      4.731588000     -2.204086000
C       -2.277501000      3.413978000     -2.666119000
C       -0.781833000      3.259674000     -2.442550000
C       -2.729682000      5.071496000     -0.719393000
C       -1.309010000      5.487073000     -0.325537000
C       -0.456408000      4.388702000      0.248462000
H       -2.493145000      5.558703000     -2.806574000
H       -2.768250000      2.580571000     -2.158281000
H       -0.237885000      4.132882000     -2.830436000
H       -3.047947000      4.232526000     -0.089768000
H       -1.335472000      6.232247000      0.482109000
H       -3.971072000      4.694925000     -2.428836000
H       -2.474797000      3.285812000     -3.739383000
H       -0.414497000      2.383442000     -2.993069000
H       -3.402690000      5.903224000     -0.483385000
H       -0.800277000      5.963363000     -1.169101000
O       -0.443983000      3.077868000     -1.080333000
O       -0.945871000      3.610982000      1.158761000
Hf      -0.499259000      1.667743000      0.500606000
138
5dox  E = -3595.9429036
Fe      -1.992451000      2.524320000     -1.546271000
S       -0.818451000      2.126785000      1.738613000
S       -1.994515000     -0.924979000     -2.422090000
O       -0.034945000     -5.387106000      1.127209000
O        0.948639000     -1.102333000      2.500070000
O        1.404843000      0.792343000      0.296412000
O       -1.153271000     -1.144571000      0.509237000
C       -1.041719000     -6.387015000      0.920039000
C        1.639043000      2.082381000      0.500108000
C        2.805339000      2.728409000      0.003282000
C        2.948449000      4.100044000      0.237618000
H        3.831045000      4.585385000     -0.154959000
C        2.044909000      4.882184000      0.966047000
C        0.924483000      4.227397000      1.471254000
H        0.190541000      4.762074000      2.068664000
C        0.703012000      2.876884000      1.205515000
C        3.925206000      1.942114000     -0.693576000
C        5.027666000      2.856935000     -1.250597000
H        5.788441000      2.241032000     -1.743766000
H        5.536168000      3.427927000     -0.465821000
H        4.640139000      3.560272000     -1.997428000
C        4.568181000      1.023371000      0.361540000
H        3.827548000      0.366553000      0.818074000
H        5.035504000      1.617513000      1.154953000
H        5.345828000      0.404068000     -0.102562000
C        3.391725000      1.109182000     -1.873561000
H        4.226255000      0.609535000     -2.381541000
H        2.894780000      1.753570000     -2.609484000
H        2.690784000      0.341523000     -1.551944000
C        2.240612000      6.379519000      1.222186000
C        3.520579000      6.919719000      0.571135000
H        4.417111000      6.431794000      0.970650000
H        3.613129000      7.992174000      0.774326000
H        3.512019000      6.790303000     -0.517755000
C        2.324152000      6.631787000      2.739535000
H        1.414380000      6.309914000      3.258034000
H        2.461508000      7.700630000      2.942353000
H        3.168837000      6.088737000      3.177651000
C        1.041014000      7.152252000      0.639351000
H        0.096738000      6.853329000      1.109458000
H        0.955475000      6.981057000     -0.441047000
H        1.160460000      8.229880000      0.802362000
C       -1.936340000      2.835918000      0.606419000
C       -1.814180000      4.041916000     -0.161874000
H       -0.965924000      4.712466000     -0.142141000
C       -2.995408000      4.188561000     -0.950352000
H       -3.203306000      5.007048000     -1.628221000
C       -3.819875000      3.044996000     -0.721615000
H       -4.766445000      2.824274000     -1.197380000
C       -3.163358000      2.213937000      0.225739000
H       -3.516928000      1.259255000      0.587291000
C       -1.530160000      0.762823000     -2.693020000
C       -0.315407000      1.372627000     -2.281068000
H        0.427753000      0.906792000     -1.648945000
C       -0.306760000      2.712218000     -2.751733000
H        0.468989000      3.440720000     -2.551193000
C       -1.509497000      2.930691000     -3.498738000
H       -1.799552000      3.853532000     -3.985409000
C       -2.274219000      1.727669000     -3.448952000
H       -3.244692000      1.554212000     -3.895075000
C       -2.461709000     -1.089682000      0.330652000
C       -3.011216000     -0.862571000     -0.959257000
C       -4.379779000     -0.644890000     -1.159159000
H       -4.717907000     -0.464525000     -2.173502000
C       -5.268966000     -0.652892000     -0.093834000
C       -4.732531000     -0.990659000      1.159059000
H       -5.424287000     -1.062413000      1.988794000
C       -3.384099000     -1.244908000      1.415354000
C       -2.950049000     -1.686197000      2.825145000
C       -2.114720000     -2.976857000      2.736684000
H       -1.922688000     -3.369675000      3.741783000
H       -1.150291000     -2.788394000      2.271125000
H       -2.650542000     -3.750041000      2.170329000
C       -2.120511000     -0.588308000      3.508606000
H       -2.688639000      0.348016000      3.564691000
H       -1.184298000     -0.411710000      2.980752000
H       -1.871991000     -0.891781000      4.533320000
C       -4.158545000     -1.990678000      3.727277000
H       -4.811451000     -2.762941000      3.302442000
H       -4.760987000     -1.098733000      3.934837000
H       -3.795749000     -2.359016000      4.692864000
C       -6.761061000     -0.345122000     -0.234557000
C       -7.135606000      0.036782000     -1.672300000
H       -8.203653000      0.273226000     -1.728101000
H       -6.942786000     -0.780948000     -2.376261000
H       -6.584021000      0.922019000     -2.014536000
C       -7.585019000     -1.582408000      0.169635000
H       -7.393431000     -1.877021000      1.207038000
H       -7.343692000     -2.436723000     -0.472763000
H       -8.657730000     -1.375476000      0.075931000
C       -7.122034000      0.835328000      0.687733000
H       -8.187678000      1.078005000      0.600767000
H       -6.547006000      1.730947000      0.422112000
H       -6.918506000      0.610256000      1.739965000
C        1.444882000     -1.613604000      3.690251000
H        1.522340000     -0.821542000      4.448086000
H       -2.024102000     -5.999455000      1.205651000
H       -1.059350000     -6.741400000     -0.113293000
H       -0.767784000     -7.206724000      1.583739000
H        0.781270000     -2.398576000      4.082043000
H        2.444346000     -2.050337000      3.541844000
C        0.170524000     -4.131974000     -3.087187000
C        1.528420000     -3.462450000     -2.784518000
C        1.502046000     -1.941169000     -2.596677000
C       -0.452317000     -4.947796000     -1.951620000
C       -0.930505000     -4.086995000     -0.748536000
C       -0.041219000     -4.250376000      0.445249000
H       -0.549835000     -3.370528000     -3.411955000
H        1.991479000     -3.900630000     -1.889950000
H        0.832609000     -1.498447000     -3.354603000
H        0.271917000     -5.706065000     -1.624052000
H       -1.957969000     -4.339599000     -0.466858000
H        0.289430000     -4.813653000     -3.938683000
H        2.211894000     -3.674173000     -3.617905000
H        2.508067000     -1.544289000     -2.796789000
H       -1.311931000     -5.500936000     -2.346772000
H       -0.916253000     -3.031703000     -1.017381000
O        1.095179000     -1.539615000     -1.337505000
O        0.753606000     -3.393321000      0.833306000
C        7.151178000     -2.711812000     -0.258722000
C        6.461365000     -2.210862000     -1.528129000
C        5.090893000     -2.816966000     -1.779910000
C        6.378966000     -2.453915000      1.035150000
C        4.988714000     -3.116737000      1.081843000
C        3.943737000     -2.361367000      0.309523000
H        7.328163000     -3.792896000     -0.356095000
H        6.354874000     -1.118822000     -1.514811000
H        5.080521000     -3.900574000     -1.610760000
H        6.271752000     -1.376567000      1.212322000
H        4.618921000     -3.172229000      2.107423000
H        8.140238000     -2.245148000     -0.182381000
H        7.087710000     -2.451465000     -2.396419000
H        4.759560000     -2.631270000     -2.802889000
H        6.957728000     -2.848188000      1.877643000
H        5.050351000     -4.144308000      0.697018000
O        4.042180000     -2.203931000     -0.994612000
O        2.991716000     -1.843661000      0.890717000
Hf       0.852398000     -1.124269000      0.561673000
138
TS3dox  E = -3595.9262337  Imaginary frequency =216.51i
Fe      -2.465942000      2.338816000     -1.661484000
S       -1.064330000      1.869679000      1.507647000
S       -1.460222000     -1.007291000     -2.169094000
O        0.372320000     -5.152821000      1.608759000
O        1.240437000     -0.222492000      2.495695000
O        1.254613000      0.938127000     -0.113251000
O       -0.859796000     -1.266882000      0.720452000
C       -0.432887000     -6.278884000      1.235226000
C        1.350202000      2.233460000      0.225814000
C        2.409646000      3.068810000     -0.222232000
C        2.410663000      4.406223000      0.193558000
H        3.222352000      5.031301000     -0.150150000
C        1.462772000      4.983444000      1.043335000
C        0.430502000      4.152912000      1.470418000
H       -0.342394000      4.522212000      2.139349000
C        0.352700000      2.830733000      1.034917000
C        3.605048000      2.538378000     -1.028126000
C        4.446557000      3.670089000     -1.644417000
H        5.237592000      3.229094000     -2.261003000
H        4.944613000      4.288608000     -0.890009000
H        3.846958000      4.323816000     -2.289934000
C        4.497286000      1.764443000     -0.039817000
H        3.959936000      0.938116000      0.426771000
H        4.857031000      2.439299000      0.745924000
H        5.367070000      1.343187000     -0.557500000
C        3.165218000      1.635144000     -2.192106000
H        4.045866000      1.291824000     -2.747739000
H        2.525996000      2.188647000     -2.892710000
H        2.627959000      0.759617000     -1.838743000
C        1.527060000      6.438919000      1.514655000
C        2.719394000      7.194137000      0.912947000
H        3.675460000      6.745689000      1.206729000
H        2.719115000      8.228883000      1.272550000
H        2.673593000      7.225520000     -0.182198000
C        1.659693000      6.465680000      3.049540000
H        0.809290000      5.980488000      3.541218000
H        1.707684000      7.499742000      3.411182000
H        2.571338000      5.948744000      3.369480000
C        0.234444000      7.167146000      1.098054000
H       -0.655510000      6.706401000      1.542267000
H        0.116541000      7.158308000      0.007325000
H        0.260181000      8.212795000      1.426673000
C       -2.287903000      2.563563000      0.492008000
C       -2.292063000      3.809348000     -0.221250000
H       -1.490521000      4.535781000     -0.208476000
C       -3.529386000      3.914277000     -0.925036000
H       -3.833406000      4.748230000     -1.545380000
C       -4.260663000      2.707214000     -0.709740000
H       -5.219627000      2.450252000     -1.141122000
C       -3.489462000      1.870901000      0.143190000
H       -3.752494000      0.872671000      0.465353000
C       -1.678455000      0.671868000     -2.675096000
C       -0.657409000      1.662703000     -2.583742000
H        0.264717000      1.535313000     -2.030261000
C       -1.122767000      2.838931000     -3.225108000
H       -0.598293000      3.785374000     -3.264964000
C       -2.429535000      2.584755000     -3.736362000
H       -3.060010000      3.299263000     -4.250988000
C       -2.786859000      1.250368000     -3.386692000
H       -3.715760000      0.748723000     -3.622270000
C       -2.156729000     -1.344088000      0.477088000
C       -2.633639000     -1.219733000     -0.852438000
C       -3.991668000     -1.285216000     -1.178438000
H       -4.270450000     -1.223133000     -2.224172000
C       -4.951124000     -1.424603000     -0.186370000
C       -4.473616000     -1.567398000      1.127254000
H       -5.212708000     -1.710862000      1.904894000
C       -3.129197000     -1.562678000      1.505324000
C       -2.752412000     -1.835053000      2.973487000
C       -1.858440000     -3.084913000      3.042857000
H       -1.693670000     -3.375696000      4.086809000
H       -0.884614000     -2.885893000      2.602807000
H       -2.326512000     -3.933069000      2.526842000
C       -1.999690000     -0.647582000      3.594671000
H       -2.603193000      0.266264000      3.545184000
H       -1.043400000     -0.468085000      3.103211000
H       -1.795513000     -0.854817000      4.652344000
C       -3.990040000     -2.102836000      3.846338000
H       -4.559669000     -2.977014000      3.508610000
H       -4.664563000     -1.239276000      3.889040000
H       -3.662198000     -2.304750000      4.871559000
C       -6.454676000     -1.461421000     -0.467330000
C       -6.766426000     -1.238750000     -1.952904000
H       -7.850082000     -1.251624000     -2.111565000
H       -6.334124000     -2.023953000     -2.584110000
H       -6.393314000     -0.267657000     -2.303914000
C       -7.017874000     -2.834401000     -0.052512000
H       -6.862331000     -3.031133000      1.013727000
H       -6.533598000     -3.639289000     -0.617041000
H       -8.096129000     -2.881395000     -0.245895000
C       -7.153326000     -0.353021000      0.342778000
H       -8.232943000     -0.362240000      0.152426000
H       -6.768022000      0.636076000      0.065511000
H       -7.006844000     -0.477018000      1.420806000
C        2.142255000      0.307401000      3.429892000
H        2.323103000      1.368840000      3.211737000
H       -1.487739000     -5.993233000      1.180921000
H       -0.102911000     -6.710456000      0.287476000
H       -0.294357000     -7.004834000      2.036009000
H        1.724132000      0.219780000      4.440208000
H        3.098028000     -0.229219000      3.385287000
C        0.860868000     -4.141643000     -2.921716000
C        2.028269000     -3.170592000     -3.136703000
C        1.980085000     -1.832083000     -2.407090000
C        0.802927000     -4.805650000     -1.533083000
C       -0.126730000     -4.064881000     -0.539645000
C        0.440775000     -4.072359000      0.850222000
H       -0.090635000     -3.636251000     -3.136803000
H        2.965618000     -3.687775000     -2.888167000
H        1.084337000     -1.278275000     -2.709212000
H        1.816788000     -4.861686000     -1.123197000
H       -1.135469000     -4.489762000     -0.553759000
H        0.955064000     -4.934457000     -3.673950000
H        2.091522000     -2.938321000     -4.209234000
H        2.840936000     -1.225300000     -2.719666000
H        0.459396000     -5.840176000     -1.639502000
H       -0.212256000     -3.021954000     -0.831656000
O        1.986317000     -1.947138000     -1.002150000
O        1.050336000     -3.115892000      1.335032000
C        6.512672000     -3.465255000     -0.287783000
C        6.633108000     -2.146310000     -1.053369000
C        5.378040000     -1.743915000     -1.814821000
C        5.357374000     -3.520656000      0.713716000
C        3.973269000     -3.351762000      0.062531000
C        3.640788000     -1.889461000     -0.124361000
H        6.389643000     -4.284844000     -1.011507000
H        6.885632000     -1.324261000     -0.371180000
H        4.948823000     -2.585036000     -2.372833000
H        5.481920000     -2.759625000      1.494535000
H        3.196963000     -3.750344000      0.714108000
H        7.455940000     -3.659709000      0.236927000
H        7.456166000     -2.222005000     -1.775738000
H        5.593659000     -0.944784000     -2.528120000
H        5.377459000     -4.491203000      1.222982000
H        3.930378000     -3.890826000     -0.887938000
O        4.393602000     -1.154172000     -0.948480000
O        3.200531000     -1.245410000      0.905776000
Hf       1.126182000     -0.900636000      0.713357000
138
TS4dox  E = -3595.8970219  Imaginary frequency =201.48i
Fe       3.906046000      1.207157000      0.859119000
S        1.596359000      1.131924000     -1.806461000
S        1.856972000     -1.287081000      2.259505000
O       -8.240670000      0.891832000     -0.924940000
O       -1.270956000     -0.311506000     -2.084544000
O       -0.396853000      1.261454000      0.400049000
O        0.615879000     -1.731243000     -0.371851000
C       -8.945539000      0.415422000     -2.068485000
C       -0.066301000      2.482374000     -0.067829000
C       -0.602221000      3.665095000      0.498575000
C       -0.183197000      4.888060000     -0.041668000
H       -0.587849000      5.790481000      0.394581000
C        0.695726000      5.022747000     -1.121928000
C        1.191078000      3.843887000     -1.675359000
H        1.855303000      3.869096000     -2.535015000
C        0.854375000      2.604656000     -1.133789000
C       -1.665168000      3.626071000      1.607810000
C       -2.002595000      5.028825000      2.139250000
H       -2.744162000      4.937744000      2.940138000
H       -2.442982000      5.670956000      1.368359000
H       -1.124909000      5.536379000      2.558000000
C       -2.956208000      3.029460000      1.014525000
H       -2.809531000      2.021260000      0.625773000
H       -3.322754000      3.657021000      0.194207000
H       -3.742029000      2.983426000      1.777753000
C       -1.186940000      2.794878000      2.813800000
H       -1.959198000      2.789326000      3.591759000
H       -0.279250000      3.230365000      3.251056000
H       -0.980806000      1.759171000      2.540750000
C        1.117216000      6.375513000     -1.704657000
C        0.467975000      7.555505000     -0.969927000
H       -0.625297000      7.527335000     -1.041801000
H        0.801615000      8.496922000     -1.419662000
H        0.745397000      7.581430000      0.090542000
C        0.707215000      6.442977000     -3.188377000
H        1.182512000      5.654364000     -3.782112000
H        1.002777000      7.406007000     -3.621068000
H       -0.377707000      6.337548000     -3.297784000
C        2.647897000      6.516956000     -1.589179000
H        3.172850000      5.732953000     -2.148063000
H        2.966715000      6.464056000     -0.540766000
H        2.976134000      7.481469000     -1.993883000
C        3.228020000      1.266762000     -1.198422000
C        3.958285000      2.435719000     -0.796248000
H        3.568703000      3.444730000     -0.790081000
C        5.271574000      2.028229000     -0.412425000
H        6.060926000      2.684236000     -0.067025000
C        5.334804000      0.605552000     -0.513296000
H        6.175291000     -0.022110000     -0.247070000
C        4.078156000      0.139191000     -0.987064000
H        3.796783000     -0.895486000     -1.130918000
C        2.851866000      0.163683000      2.363566000
C        2.315275000      1.479948000      2.266429000
H        1.301627000      1.704460000      1.964755000
C        3.359221000      2.407769000      2.510729000
H        3.272888000      3.485243000      2.449842000
C        4.554211000      1.675031000      2.775328000
H        5.529404000      2.100151000      2.977545000
C        4.250835000      0.285420000      2.671543000
H        4.941862000     -0.534292000      2.811057000
C        1.794041000     -2.329797000     -0.277608000
C        2.565632000     -2.186806000      0.897951000
C        3.845371000     -2.737124000      1.016148000
H        4.367353000     -2.628689000      1.959530000
C        4.427669000     -3.412627000     -0.049090000
C        3.631227000     -3.591263000     -1.193320000
H        4.057407000     -4.157763000     -2.012221000
C        2.330526000     -3.108430000     -1.344028000
C        1.523592000     -3.401983000     -2.617992000
C        0.186967000     -4.075095000     -2.245725000
H       -0.387740000     -4.284856000     -3.155755000
H       -0.422595000     -3.442007000     -1.598412000
H        0.363384000     -5.025895000     -1.729365000
C        1.263342000     -2.098221000     -3.393803000
H        2.208244000     -1.590600000     -3.625334000
H        0.622156000     -1.412544000     -2.841082000
H        0.766733000     -2.324222000     -4.345514000
C        2.269546000     -4.360493000     -3.560805000
H        2.502332000     -5.318233000     -3.080516000
H        3.200135000     -3.924979000     -3.944081000
H        1.635148000     -4.574030000     -4.427757000
C        5.849674000     -3.978243000     -0.008033000
C        6.570235000     -3.628179000      1.300476000
H        7.590883000     -4.024865000      1.280345000
H        6.068736000     -4.061782000      2.173421000
H        6.642482000     -2.541942000      1.445371000
C        5.797651000     -5.512349000     -0.140635000
H        5.333641000     -5.822301000     -1.083097000
H        5.221093000     -5.954767000      0.679192000
H        6.809905000     -5.932886000     -0.114261000
C        6.664650000     -3.391434000     -1.176736000
H        7.688771000     -3.782173000     -1.162755000
H        6.718897000     -2.297869000     -1.108180000
H        6.228943000     -3.641897000     -2.149502000
C       -2.282348000     -0.280585000     -3.058437000
H       -2.234433000      0.668597000     -3.605183000
H       -8.329788000      0.472500000     -2.973435000
H       -9.306776000     -0.609599000     -1.928465000
H       -9.803845000      1.080143000     -2.179799000
H       -2.137903000     -1.104387000     -3.768099000
H       -3.267743000     -0.375266000     -2.585607000
C       -6.646943000     -3.623932000     -0.490263000
C       -5.559024000     -3.942255000      0.554534000
C       -4.118598000     -3.612945000      0.186674000
C       -7.368777000     -2.279233000     -0.286642000
C       -6.747614000     -1.090565000     -1.042983000
C       -7.198778000      0.211125000     -0.410783000
H       -6.229536000     -3.681612000     -1.505019000
H       -5.828933000     -3.479545000      1.510866000
H       -3.815845000     -4.206996000     -0.680576000
H       -7.391826000     -2.043243000      0.785122000
H       -6.982080000     -1.162170000     -2.109564000
H       -7.399353000     -4.418705000     -0.432189000
H       -5.550642000     -5.024612000      0.744421000
H       -3.436692000     -3.858113000      1.006576000
H       -8.417946000     -2.380951000     -0.591787000
H       -5.661503000     -1.112961000     -0.947251000
O       -3.865428000     -2.262476000     -0.237043000
O       -6.673592000      0.639664000      0.594836000
C       -2.734859000     -0.852046000      3.990003000
C       -1.381193000     -1.366103000      3.500883000
C       -1.435178000     -2.427638000      2.409648000
C       -3.623193000     -0.189519000      2.933067000
C       -4.247654000     -1.147196000      1.916446000
C       -3.494783000     -1.297875000      0.628434000
H       -3.288506000     -1.678266000      4.460472000
H       -0.784454000     -0.524477000      3.122870000
H       -2.150825000     -3.215878000      2.683919000
H       -3.067696000      0.587352000      2.398845000
H       -5.216525000     -0.747322000      1.582192000
H       -2.549306000     -0.122083000      4.788569000
H       -0.823378000     -1.779739000      4.351981000
H       -0.457693000     -2.911326000      2.286971000
H       -4.441076000      0.327723000      3.446720000
H       -4.431511000     -2.128024000      2.364415000
O       -1.804705000     -1.893577000      1.150664000
O       -3.049816000     -0.254669000      0.015431000
Hf      -0.955919000     -0.538248000     -0.216891000
102
dred  E = -2826.1266461
Fe       0.015078000      2.594005000     -0.029970000
S        1.187901000     -0.077941000      1.838362000
S       -1.175065000     -0.104852000     -1.847672000
O       -0.472270000     -3.166240000     -1.414151000
O        0.460381000     -3.142345000      1.461851000
O        1.757712000     -1.335759000     -0.735134000
O       -1.752613000     -1.306554000      0.750916000
C       -0.424623000     -3.558626000     -2.751761000
C        2.811996000     -0.663870000     -0.281864000
C        4.014626000     -0.592831000     -1.022757000
C        5.061722000      0.161446000     -0.482821000
H        5.979766000      0.225200000     -1.051515000
C        5.001770000      0.825154000      0.749537000
C        3.813151000      0.717544000      1.473088000
H        3.711744000      1.181849000      2.450096000
C        2.730687000      0.015861000      0.952563000
C        4.147302000     -1.335814000     -2.359480000
C        5.526424000     -1.125053000     -3.001048000
H        5.572779000     -1.675639000     -3.947508000
H        6.337683000     -1.498147000     -2.364567000
H        5.718600000     -0.068833000     -3.225778000
C        3.962784000     -2.848692000     -2.123421000
H        2.978706000     -3.068264000     -1.703693000
H        4.725284000     -3.227296000     -1.432595000
H        4.063575000     -3.391608000     -3.071880000
C        3.085654000     -0.832863000     -3.358417000
H        3.197699000     -1.354418000     -4.317287000
H        3.204258000      0.241437000     -3.544730000
H        2.073600000     -1.012700000     -2.989498000
C        6.167129000      1.639873000      1.320890000
C        7.375684000      1.672358000      0.376057000
H        7.777627000      0.668635000      0.195293000
H        8.176966000      2.272596000      0.822102000
H        7.123865000      2.122654000     -0.591409000
C        6.617156000      1.022516000      2.658563000
H        5.806267000      1.013335000      3.395119000
H        7.449312000      1.595829000      3.086086000
H        6.950079000     -0.011704000      2.515551000
C        5.704255000      3.090938000      1.556475000
H        4.878037000      3.142544000      2.274605000
H        5.364932000      3.547063000      0.618963000
H        6.526167000      3.698318000      1.955586000
C        0.507340000      1.549481000      1.639200000
C        1.201774000      2.799629000      1.614315000
H        2.273926000      2.926600000      1.561640000
C        0.220659000      3.833208000      1.578476000
H        0.425499000      4.892929000      1.493875000
C       -1.069132000      3.225789000      1.586061000
H       -2.018389000      3.740291000      1.510987000
C       -0.897171000      1.813424000      1.623942000
H       -1.678016000      1.069724000      1.602451000
C       -0.483177000      1.521268000     -1.679586000
C        0.922798000      1.777584000     -1.668999000
H        1.700105000      1.030627000     -1.634702000
C        1.102762000      3.189458000     -1.657178000
H        2.054869000      3.699891000     -1.591021000
C       -0.183518000      3.804281000     -1.661211000
H       -0.382171000      4.866572000     -1.596383000
C       -1.170215000      2.775586000     -1.678248000
H       -2.241899000      2.908174000     -1.630661000
C       -2.802509000     -0.642449000      0.277736000
C       -2.718109000      0.013062000     -0.965714000
C       -3.800262000      0.709670000     -1.507107000
H       -3.688327000      1.151869000     -2.491036000
C       -4.987045000      0.827351000     -0.790969000
C       -5.049777000      0.183743000      0.457302000
H       -5.975762000      0.261813000      1.015659000
C       -4.010670000     -0.558051000      1.016207000
C       -4.147313000     -1.275714000      2.365795000
C       -3.962387000     -2.792785000      2.158820000
H       -4.067466000     -3.317529000      3.116956000
H       -2.976626000     -3.020570000      1.747590000
H       -4.722169000     -3.184046000      1.472074000
C       -3.088896000     -0.753676000      3.358297000
H       -3.206668000      0.324413000      3.521906000
H       -2.075742000     -0.942600000      2.997161000
H       -3.205738000     -1.255285000      4.327150000
C       -5.528713000     -1.052143000      2.997809000
H       -6.337465000     -1.437208000      2.365224000
H       -5.720892000      0.008401000      3.201371000
H       -5.579246000     -1.584339000      3.954482000
C       -6.198585000      1.609720000     -1.306438000
C       -5.938871000      2.238049000     -2.681874000
H       -6.826209000      2.791063000     -3.010368000
H       -5.723350000      1.478254000     -3.442205000
H       -5.101490000      2.946001000     -2.654347000
C       -7.408846000      0.664526000     -1.430158000
H       -7.675801000      0.217227000     -0.466604000
H       -7.193616000     -0.151385000     -2.129393000
H       -8.286361000      1.210666000     -1.798294000
C       -6.530095000      2.742649000     -0.316148000
H       -7.396048000      3.318166000     -0.666456000
H       -5.681036000      3.428800000     -0.213770000
H       -6.768784000      2.355563000      0.680316000
C        0.416456000     -3.511863000      2.805891000
H        0.861560000     -2.729313000      3.437001000
H       -0.980680000     -4.494703000     -2.890974000
H       -0.868975000     -2.787287000     -3.396982000
H        0.614855000     -3.717621000     -3.070003000
H       -0.622156000     -3.666438000      3.129172000
H        0.973715000     -4.444963000      2.959794000
Hf      -0.000233000     -1.978962000      0.012289000
120
1dred  E = -3211.1397127
Fe       0.994218000      3.010914000     -0.536098000
S        1.647863000      0.445539000      1.754883000
S       -0.913768000      0.396242000     -1.843172000
O       -0.268166000     -2.642145000     -1.471486000
O        0.951562000     -2.602916000      1.474495000
O        1.898214000     -1.066773000     -0.728672000
O       -1.213481000     -0.238177000      0.989438000
C        0.048599000     -2.823760000     -2.814140000
C        3.087165000     -0.710184000     -0.250790000
C        4.291116000     -1.079077000     -0.901196000
C        5.493607000     -0.616730000     -0.356807000
H        6.410839000     -0.888486000     -0.862077000
C        5.586867000      0.159263000      0.805408000
C        4.392051000      0.469033000      1.455758000
H        4.390565000      1.039928000      2.380424000
C        3.170258000      0.060031000      0.930294000
C        4.263971000     -1.993957000     -2.132371000
C        5.670098000     -2.273322000     -2.683184000
H        5.591520000     -2.934376000     -3.554080000
H        6.309682000     -2.775414000     -1.947461000
H        6.172962000     -1.355407000     -3.011188000
C        3.642001000     -3.346590000     -1.730704000
H        2.633810000     -3.219819000     -1.331118000
H        4.256201000     -3.838155000     -0.966586000
H        3.587824000     -4.013529000     -2.600970000
C        3.443122000     -1.347248000     -3.264213000
H        3.431738000     -2.002273000     -4.144818000
H        3.885326000     -0.388601000     -3.561816000
H        2.412169000     -1.173884000     -2.954851000
C        6.917591000      0.658572000      1.377344000
C        8.118958000      0.226880000      0.526081000
H        8.208940000     -0.864505000      0.473947000
H        9.044020000      0.613550000      0.969209000
H        8.053565000      0.616474000     -0.496693000
C        7.109298000      0.097841000      2.799321000
H        6.304049000      0.412133000      3.472120000
H        8.057051000      0.448708000      3.227029000
H        7.123801000     -0.997968000      2.784820000
C        6.897481000      2.198593000      1.432881000
H        6.087046000      2.570517000      2.069642000
H        6.757730000      2.620290000      0.430465000
H        7.841857000      2.583478000      1.838185000
C        1.385955000      2.133081000      1.275681000
C        2.378950000      3.112966000      0.963403000
H        3.433047000      2.914836000      0.825666000
C        1.717637000      4.365868000      0.803102000
H        2.189587000      5.295318000      0.510042000
C        0.322036000      4.161122000      1.008904000
H       -0.455758000      4.906631000      0.902568000
C        0.112295000      2.781015000      1.292363000
H       -0.839111000      2.301146000      1.453498000
C        0.106221000      1.842583000     -1.948486000
C        1.527117000      1.797506000     -2.094406000
H        2.135557000      0.912411000     -1.997542000
C        1.976024000      3.128629000     -2.325424000
H        3.009564000      3.435776000     -2.421301000
C        0.840664000      3.992272000     -2.317219000
H        0.861281000      5.071401000     -2.404050000
C       -0.321361000      3.199406000     -2.086172000
H       -1.337771000      3.552135000     -1.974997000
C       -2.222501000      0.489214000      0.552777000
C       -2.260183000      0.904752000     -0.797748000
C       -3.326682000      1.635986000     -1.322924000
H       -3.308485000      1.881341000     -2.379492000
C       -4.383816000      2.021889000     -0.505573000
C       -4.314384000      1.645846000      0.847346000
H       -5.133053000      1.947048000      1.490875000
C       -3.282845000      0.897065000      1.413463000
C       -3.297040000      0.494497000      2.895774000
C       -3.357919000     -1.039128000      3.013817000
H       -3.417648000     -1.334133000      4.068954000
H       -2.477782000     -1.510193000      2.576269000
H       -4.247432000     -1.431491000      2.506196000
C       -2.030161000      1.007103000      3.607536000
H       -1.972164000      2.101284000      3.566591000
H       -1.126674000      0.589832000      3.158449000
H       -2.052166000      0.711733000      4.663877000
C       -4.512661000      1.072304000      3.635642000
H       -5.460191000      0.697817000      3.228624000
H       -4.530861000      2.168609000      3.606289000
H       -4.469027000      0.772172000      4.688653000
C       -5.605930000      2.785411000     -1.021910000
C       -5.482480000      3.134728000     -2.510677000
H       -6.371115000      3.686367000     -2.838200000
H       -5.403950000      2.236470000     -3.134536000
H       -4.608652000      3.767385000     -2.707210000
C       -6.859591000      1.908106000     -0.836124000
H       -7.022948000      1.654322000      0.217034000
H       -6.758581000      0.969805000     -1.394685000
H       -7.755024000      2.428617000     -1.198623000
C       -5.774325000      4.097697000     -0.233436000
H       -6.648970000      4.653393000     -0.594036000
H       -4.890480000      4.735327000     -0.350705000
H       -5.915294000      3.916259000      0.837424000
C        2.094295000     -3.190730000      2.013536000
H        2.938627000     -3.125867000      1.313126000
H        1.013880000     -3.332991000     -2.931145000
H       -0.723540000     -3.436674000     -3.303980000
H        0.108099000     -1.863300000     -3.349056000
H        2.380684000     -2.680572000      2.943799000
H        1.905253000     -4.248879000      2.239981000
C       -5.934483000     -2.368987000     -0.783687000
C       -6.008337000     -3.262402000      0.454322000
C       -4.957701000     -4.363901000      0.496998000
C       -4.600887000     -1.646413000     -0.953314000
C       -3.387979000     -2.583340000     -1.091992000
C       -2.891235000     -3.116509000      0.226457000
H       -6.128931000     -2.983606000     -1.675697000
H       -5.912899000     -2.665489000      1.370291000
H       -4.854347000     -4.860721000     -0.476676000
H       -4.434955000     -0.955042000     -0.120049000
H       -2.542094000     -2.068642000     -1.547266000
H       -6.739987000     -1.625367000     -0.738071000
H       -6.993377000     -3.745646000      0.495743000
H       -5.226764000     -5.124319000      1.233160000
H       -4.637999000     -1.020878000     -1.851407000
H       -3.632390000     -3.427288000     -1.751926000
O       -3.667927000     -3.918226000      0.954255000
O       -1.803777000     -2.836682000      0.711910000
Hf       0.111699000     -1.554636000      0.107594000
120
TS1dred  E = -3211.1218482  Imaginary frequency =151.09i
Fe      -1.751657000      2.549603000     -1.591250000
S       -0.248834000      1.384668000      1.262867000
S       -1.395625000     -0.862138000     -1.892842000
O        1.251156000     -2.418055000     -1.304137000
O        1.392613000     -0.733245000      2.084311000
O        1.799789000      0.202153000     -0.536711000
O       -1.147891000     -1.789762000      0.823423000
C        1.762297000     -2.112416000     -2.565397000
C        2.206362000      1.352175000      0.010536000
C        3.491362000      1.880404000     -0.263758000
C        3.840759000      3.093508000      0.338293000
H        4.820403000      3.499109000      0.124137000
C        3.008256000      3.805497000      1.209923000
C        1.759167000      3.250123000      1.487407000
H        1.072215000      3.738796000      2.172891000
C        1.355360000      2.061879000      0.885940000
C        4.460045000      1.137018000     -1.194217000
C        5.808484000      1.860753000     -1.327313000
H        6.460167000      1.289585000     -1.998821000
H        6.324432000      1.949248000     -0.363686000
H        5.697790000      2.864360000     -1.755000000
C        4.747773000     -0.273907000     -0.641666000
H        3.843176000     -0.879413000     -0.578209000
H        5.188288000     -0.213498000      0.360510000
H        5.462276000     -0.793430000     -1.294004000
C        3.843237000      1.039310000     -2.602663000
H        4.517917000      0.496698000     -3.277841000
H        3.678138000      2.039701000     -3.020399000
H        2.888070000      0.514059000     -2.577239000
C        3.409605000      5.135778000      1.855329000
C        4.813090000      5.590383000      1.433711000
H        5.581414000      4.868076000      1.733677000
H        5.052189000      6.545882000      1.914819000
H        4.884068000      5.738933000      0.349694000
C        3.391753000      4.989742000      3.388747000
H        2.399287000      4.711607000      3.759272000
H        3.673872000      5.935466000      3.868604000
H        4.097566000      4.216229000      3.712317000
C        2.404717000      6.225048000      1.432450000
H        1.384168000      5.979469000      1.746336000
H        2.400687000      6.345673000      0.342585000
H        2.668545000      7.190327000      1.882855000
C       -1.318421000      2.501247000      0.391155000
C       -1.024512000      3.790449000     -0.156577000
H       -0.044976000      4.245899000     -0.201693000
C       -2.236317000      4.316805000     -0.695433000
H       -2.333944000      5.254021000     -1.228703000
C       -3.271195000      3.360354000     -0.479372000
H       -4.296964000      3.440696000     -0.815786000
C       -2.709766000      2.242134000      0.199943000
H       -3.229171000      1.340227000      0.488934000
C       -1.438057000      0.790289000     -2.531648000
C       -0.255342000      1.596249000     -2.586300000
H        0.686024000      1.331697000     -2.126487000
C       -0.586044000      2.808447000     -3.253229000
H        0.078837000      3.650683000     -3.395649000
C       -1.963436000      2.755543000     -3.619050000
H       -2.527467000      3.548964000     -4.093020000
C       -2.492746000      1.505888000     -3.188020000
H       -3.516980000      1.182577000     -3.301626000
C       -2.400125000     -1.410054000      0.568587000
C       -2.735511000     -0.961741000     -0.723095000
C       -4.042616000     -0.609008000     -1.054398000
H       -4.258998000     -0.317863000     -2.072714000
C       -5.037701000     -0.598951000     -0.082413000
C       -4.680392000     -1.019635000      1.209336000
H       -5.451890000     -1.019136000      1.970561000
C       -3.400613000     -1.441306000      1.571584000
C       -3.065018000     -1.895648000      2.997979000
C       -2.531033000     -3.341949000      2.972932000
H       -2.303146000     -3.672799000      3.994121000
H       -1.619339000     -3.416312000      2.376667000
H       -3.281139000     -4.023837000      2.553829000
C       -2.006594000     -0.957914000      3.612747000
H       -2.357391000      0.080855000      3.602650000
H       -1.055979000     -1.000988000      3.078855000
H       -1.819763000     -1.242601000      4.656226000
C       -4.299619000     -1.868650000      3.911514000
H       -5.096295000     -2.529295000      3.548031000
H       -4.708586000     -0.856813000      4.020711000
H       -4.015221000     -2.215315000      4.911504000
C       -6.466499000     -0.126613000     -0.365041000
C       -6.641293000      0.345774000     -1.814546000
H       -7.670362000      0.688604000     -1.972130000
H       -6.449085000     -0.460381000     -2.532454000
H       -5.972710000      1.184003000     -2.047346000
C       -7.455531000     -1.277890000     -0.105310000
H       -7.401473000     -1.630598000      0.930363000
H       -7.239247000     -2.129664000     -0.760236000
H       -8.486007000     -0.951352000     -0.294214000
C       -6.798765000      1.057968000      0.563164000
H       -7.813863000      1.426288000      0.368226000
H       -6.096118000      1.884231000      0.403809000
H       -6.744506000      0.776104000      1.619953000
C        2.605933000     -0.680903000      2.773038000
H        3.246973000      0.112461000      2.360733000
H        2.845436000     -1.928618000     -2.520715000
H        1.568601000     -2.942501000     -3.262561000
H        1.287989000     -1.211051000     -2.977330000
H        2.424908000     -0.464405000      3.833940000
H        3.136854000     -1.640572000      2.692671000
C        3.036985000     -6.824837000     -0.818129000
C        4.260003000     -5.905034000     -0.808778000
C        3.994664000     -4.492752000     -1.312493000
C        1.834659000     -6.303198000     -0.027079000
C        1.281014000     -4.974124000     -0.569948000
C        2.059836000     -3.789701000     -0.056190000
H        2.724646000     -6.987461000     -1.860485000
H        4.675091000     -5.824913000      0.204442000
H        3.400933000     -4.485742000     -2.233796000
H        2.090821000     -6.190111000      1.034677000
H        0.251477000     -4.807860000     -0.247360000
H        3.329350000     -7.807857000     -0.428109000
H        5.046008000     -6.343857000     -1.437431000
H        4.930308000     -3.965752000     -1.511109000
H        1.032183000     -7.048702000     -0.072357000
H        1.280459000     -4.979303000     -1.664631000
O        3.359316000     -3.676711000     -0.312151000
O        1.654903000     -3.147113000      0.957989000
Hf       0.721182000     -1.277722000      0.350296000
120
TS2dred  E = -3211.1170849  Imaginary frequency =183.05i 
Fe       0.832771000     -2.743771000     -1.673026000
S       -0.219114000     -1.287440000      1.247366000
S        1.514954000      0.620166000     -1.831578000
O        1.186617000      4.438593000      0.301499000
O       -1.183709000      1.188926000      2.191026000
O       -1.896268000      0.530224000     -0.424263000
O        1.543771000      1.403763000      0.945030000
C        1.918830000      4.912145000     -0.822226000
C       -2.592365000     -0.501580000      0.078188000
C       -3.976155000     -0.668358000     -0.185181000
C       -4.628376000     -1.770406000      0.376512000
H       -5.682133000     -1.891636000      0.164862000
C       -4.008749000     -2.712692000      1.203981000
C       -2.654369000     -2.519028000      1.469505000
H       -2.110482000     -3.202093000      2.116183000
C       -1.955471000     -1.458055000      0.900633000
C       -4.735766000      0.340598000     -1.053010000
C       -6.219379000     -0.020050000     -1.224835000
H       -6.702302000      0.738066000     -1.852585000
H       -6.753379000     -0.042082000     -0.267459000
H       -6.353256000     -0.989563000     -1.719307000
C       -4.682971000      1.724455000     -0.374327000
H       -3.657964000      2.028318000     -0.157314000
H       -5.232756000      1.699470000      0.574035000
H       -5.143808000      2.487815000     -1.014381000
C       -4.111488000      0.368525000     -2.462104000
H       -4.601699000      1.126628000     -3.085903000
H       -4.241411000     -0.606144000     -2.947747000
H       -3.044176000      0.589705000     -2.426548000
C       -4.741394000     -3.913784000      1.809290000
C       -6.221271000     -3.958664000      1.406747000
H       -6.763179000     -3.070123000      1.751532000
H       -6.700942000     -4.834437000      1.858898000
H       -6.345072000     -4.037911000      0.320203000
C       -4.661954000     -3.842939000      3.346015000
H       -3.625750000     -3.855400000      3.700645000
H       -5.179283000     -4.698813000      3.797632000
H       -5.130506000     -2.923901000      3.716160000
C       -4.070146000     -5.212050000      1.320403000
H       -3.016441000     -5.260455000      1.616561000
H       -4.115098000     -5.283014000      0.227072000
H       -4.575272000     -6.090523000      1.741392000
C        0.455124000     -2.641623000      0.316950000
C       -0.222300000     -3.759477000     -0.267465000
H       -1.293958000     -3.895149000     -0.308546000
C        0.766804000     -4.608152000     -0.847695000
H        0.569410000     -5.509834000     -1.413578000
C        2.045355000     -4.020073000     -0.621294000
H        2.994946000     -4.395217000     -0.980961000
C        1.857480000     -2.811052000      0.106531000
H        2.629747000     -2.121851000      0.414660000
C        1.055334000     -0.935775000     -2.541706000
C       -0.315402000     -1.346349000     -2.603971000
H       -1.132171000     -0.830037000     -2.119454000
C       -0.368271000     -2.573625000     -3.321600000
H       -1.256249000     -3.171039000     -3.483761000
C        0.959193000     -2.921294000     -3.710585000
H        1.255243000     -3.827224000     -4.224306000
C        1.842488000     -1.906936000     -3.243019000
H        2.916264000     -1.901677000     -3.359947000
C        2.637042000      0.712087000      0.638539000
C        2.826468000      0.262582000     -0.681890000
C        3.978406000     -0.427249000     -1.057771000
H        4.097576000     -0.711485000     -2.094228000
C        4.934867000     -0.771102000     -0.108120000
C        4.722349000     -0.330746000      1.209533000
H        5.469088000     -0.585244000      1.952909000
C        3.617664000      0.416403000      1.618056000
C        3.442385000      0.898986000      3.063123000
C        3.357505000      2.439134000      3.083695000
H        3.230310000      2.790837000      4.115416000
H        2.515443000      2.802136000      2.490596000
H        4.280419000      2.880313000      2.686991000
C        2.160971000      0.295567000      3.673021000
H        2.186078000     -0.799506000      3.622063000
H        1.260049000      0.640153000      3.163344000
H        2.082585000      0.584243000      4.729038000
C        4.623698000      0.480838000      3.951053000
H        5.575310000      0.891472000      3.591768000
H        4.719303000     -0.609643000      4.021807000
H        4.463946000      0.861662000      4.966133000
C        6.166994000     -1.616345000     -0.442313000
C        6.195138000     -2.036853000     -1.917824000
H        7.082565000     -2.649899000     -2.112582000
H        6.239617000     -1.170441000     -2.588360000
H        5.314180000     -2.635016000     -2.182252000
C        7.446568000     -0.814766000     -0.140332000
H        7.499925000     -0.520342000      0.913383000
H        7.483397000      0.098628000     -0.745011000
H        8.338509000     -1.412829000     -0.365834000
C        6.145620000     -2.896471000      0.415695000
H        7.011140000     -3.529804000      0.183678000
H        5.234317000     -3.475299000      0.224869000
H        6.176273000     -2.670097000      1.486701000
C       -2.331723000      1.432987000      2.944293000
H       -3.201782000      0.935630000      2.490243000
H        1.667292000      4.314886000     -1.702633000
H        1.743556000      5.977285000     -1.011227000
H        2.968137000      4.759370000     -0.567555000
H       -2.201636000      1.043363000      3.962128000
H       -2.532013000      2.512474000      3.004140000
C       -2.686054000      4.798179000     -2.113986000
C       -2.262909000      3.401490000     -2.566320000
C       -0.784975000      3.067503000     -2.440741000
C       -2.407178000      5.148314000     -0.646802000
C       -0.941236000      5.470674000     -0.338749000
C       -0.149825000      4.335465000      0.252117000
H       -2.215203000      5.556790000     -2.758433000
H       -2.807770000      2.654356000     -1.986879000
H       -0.172131000      3.829700000     -2.948561000
H       -2.741251000      4.338492000      0.012028000
H       -0.871347000      6.258807000      0.425182000
H       -3.767114000      4.889379000     -2.284997000
H       -2.558476000      3.262508000     -3.615893000
H       -0.586249000      2.110780000     -2.945843000
H       -3.009419000      6.026698000     -0.386198000
H       -0.438412000      5.858394000     -1.229840000
O       -0.369664000      2.959929000     -1.101617000
O       -0.639418000      3.607432000      1.173638000
Hf      -0.379445000      1.563614000      0.476518000
138
5dred  E = -3596.152502
Fe      -1.158566000     -3.513400000     -0.263009000
S       -1.663251000     -0.697342000      1.754117000
S        0.885403000     -1.168721000     -1.838179000
O        5.416428000      1.665317000      0.041885000
O       -1.001837000      2.295136000      1.132568000
O       -1.975588000      0.537567000     -0.873964000
O        1.200479000     -0.103221000      0.850399000
C        5.650515000      0.286173000     -0.240649000
C       -3.152512000      0.274077000     -0.313453000
C       -4.374493000      0.602449000     -0.953858000
C       -5.564161000      0.254396000     -0.305841000
H       -6.495045000      0.495914000     -0.801293000
C       -5.628187000     -0.370578000      0.945831000
C       -4.414628000     -0.646567000      1.576128000
H       -4.387312000     -1.105222000      2.560892000
C       -3.206605000     -0.347969000      0.953537000
C       -4.380932000      1.350713000     -2.293421000
C       -5.803514000      1.612273000     -2.809709000
H       -5.747658000      2.152019000     -3.762186000
H       -6.387671000      2.229553000     -2.116667000
H       -6.352668000      0.680516000     -2.991680000
C       -3.693960000      2.718349000     -2.106921000
H       -2.670247000      2.603764000     -1.745984000
H       -4.247758000      3.329393000     -1.384025000
H       -3.666244000      3.261883000     -3.060289000
C       -3.642404000      0.529351000     -3.366734000
H       -3.655930000      1.060975000     -4.326868000
H       -4.128956000     -0.442956000     -3.510854000
H       -2.602728000      0.360199000     -3.086833000
C       -6.946170000     -0.743391000      1.632191000
C       -8.171638000     -0.370173000      0.787661000
H       -8.225980000      0.709523000      0.605106000
H       -9.087053000     -0.662279000      1.315216000
H       -8.169488000     -0.883625000     -0.181082000
C       -7.049156000     -0.006569000      2.981166000
H       -6.223138000     -0.268457000      3.651181000
H       -7.986401000     -0.264414000      3.490502000
H       -7.026766000      1.079044000      2.831884000
C       -6.976754000     -2.264728000      1.876355000
H       -6.149436000     -2.589099000      2.517311000
H       -6.901045000     -2.810439000      0.928393000
H       -7.912978000     -2.558950000      2.367459000
C       -1.483812000     -2.436610000      1.452309000
C       -2.523587000     -3.397548000      1.253214000
H       -3.570075000     -3.167183000      1.107748000
C       -1.920625000     -4.689086000      1.216939000
H       -2.437589000     -5.621368000      1.026979000
C       -0.514670000     -4.527663000      1.386908000
H        0.228435000     -5.314091000      1.351743000
C       -0.240230000     -3.136938000      1.525717000
H        0.735334000     -2.689885000      1.631689000
C       -0.221260000     -2.555713000     -1.797319000
C       -1.638654000     -2.429383000     -1.930196000
H       -2.181116000     -1.497801000     -1.912578000
C       -2.181507000     -3.741914000     -2.019098000
H       -3.235155000     -3.984573000     -2.070863000
C       -1.107153000     -4.676630000     -1.937420000
H       -1.201789000     -5.755090000     -1.914649000
C        0.109902000     -3.946956000     -1.802516000
H        1.099313000     -4.361272000     -1.666965000
C        2.127037000     -1.000921000      0.585452000
C        2.155136000     -1.628939000     -0.679540000
C        3.120485000     -2.579919000     -1.016096000
H        3.111060000     -2.986181000     -2.021745000
C        4.058354000     -2.993326000     -0.075044000
C        3.998790000     -2.388935000      1.193325000
H        4.730383000     -2.701177000      1.929876000
C        3.090003000     -1.397384000      1.558686000
C        3.118184000     -0.745839000      2.947807000
C        3.341007000      0.770701000      2.797250000
H        3.372840000      1.242634000      3.788284000
H        2.536092000      1.224082000      2.218734000
H        4.287069000      0.983701000      2.286779000
C        1.785885000     -0.995196000      3.680743000
H        1.609562000     -2.067981000      3.822879000
H        0.944758000     -0.573580000      3.127033000
H        1.811269000     -0.524604000      4.671677000
C        4.248043000     -1.304669000      3.824098000
H        5.236608000     -1.125570000      3.383251000
H        4.137419000     -2.380557000      4.006923000
H        4.229118000     -0.803429000      4.798462000
C        5.136275000     -4.039509000     -0.370467000
C        5.023926000     -4.598699000     -1.794620000
H        5.807061000     -5.346675000     -1.963273000
H        5.148016000     -3.814796000     -2.551045000
H        4.057263000     -5.088691000     -1.962369000
C        6.527952000     -3.396681000     -0.214768000
H        6.683038000     -3.005601000      0.796773000
H        6.650322000     -2.565350000     -0.919164000
H        7.318729000     -4.130912000     -0.413424000
C        4.998763000     -5.212899000      0.618197000
H        5.762946000     -5.974842000      0.419888000
H        4.012843000     -5.682950000      0.524966000
H        5.116107000     -4.887078000      1.657264000
C       -2.085938000      3.173305000      1.171521000
H       -1.973337000      3.974306000      0.425417000
H        4.723957000     -0.278339000     -0.359652000
H        6.275174000      0.171514000     -1.134765000
H        6.186073000     -0.107367000      0.624328000
H       -3.030559000      2.650223000      0.967328000
H       -2.159315000      3.634079000      2.167387000
C        2.273803000      1.922715000     -3.829063000
C        0.879807000      2.498700000     -4.103496000
C       -0.185269000      1.873817000     -3.204259000
C        2.977311000      2.633109000     -2.663031000
C        3.848667000      1.689006000     -1.849735000
C        4.582587000      2.393621000     -0.733773000
H        2.165417000      0.851912000     -3.605716000
H        0.893148000      3.588813000     -3.964726000
H       -0.318131000      0.820091000     -3.500501000
H        2.225487000      3.056446000     -1.995926000
H        4.571333000      1.159930000     -2.487221000
H        2.898125000      1.980686000     -4.730380000
H        0.578691000      2.315644000     -5.144331000
H       -1.151661000      2.371388000     -3.361977000
H        3.581258000      3.471507000     -3.030400000
H        3.221229000      0.906146000     -1.399937000
O        0.162393000      1.937981000     -1.850216000
O        4.459759000      3.574121000     -0.486612000
C        1.208436000      6.158310000      2.662659000
C        0.257922000      6.276522000      1.469868000
C        0.865090000      5.879516000      0.131367000
C        1.783453000      4.757864000      2.879065000
C        2.611218000      4.246114000      1.684217000
C        1.712811000      3.673050000      0.628572000
H        2.041749000      6.862813000      2.523312000
H       -0.637921000      5.663657000      1.628060000
H        1.871631000      6.292628000     -0.006623000
H        0.979889000      4.042000000      3.098270000
H        3.283049000      3.441635000      1.980951000
H        0.681277000      6.478441000      3.570108000
H       -0.082233000      7.316695000      1.381967000
H        0.240772000      6.223750000     -0.695287000
H        2.437082000      4.772400000      3.758637000
H        3.235232000      5.041501000      1.263851000
O        0.899393000      4.452395000     -0.064566000
O        1.652480000      2.461275000      0.433659000
Hf      -0.152136000      1.085347000     -0.135663000
138
TS3dred  E = -3596.13481 Imaginary frequency =188.99i
Fe      -0.532859000     -3.361803000     -1.568165000
S       -1.095117000     -1.612876000      1.314568000
S        1.172049000     -0.384131000     -1.658563000
O        5.683475000      1.256246000      0.266834000
O       -1.131065000      0.963761000      2.281691000
O       -1.936980000      0.680158000     -0.422074000
O        1.561574000      0.556225000      1.010473000
C        6.065370000      0.096322000     -0.465597000
C       -2.973706000     -0.043313000      0.018300000
C       -4.297545000      0.286778000     -0.357624000
C       -5.334758000     -0.505544000      0.145377000
H       -6.346782000     -0.255082000     -0.142613000
C       -5.143265000     -1.590150000      1.008933000
C       -3.829495000     -1.887553000      1.371630000
H       -3.612111000     -2.709822000      2.047750000
C       -2.760310000     -1.153826000      0.865210000
C       -4.574397000      1.482637000     -1.280691000
C       -6.072558000      1.648955000     -1.576814000
H       -6.215284000      2.506723000     -2.244270000
H       -6.653505000      1.841513000     -0.666940000
H       -6.493903000      0.769224000     -2.078124000
C       -4.083185000      2.782604000     -0.614244000
H       -3.006271000      2.773284000     -0.446869000
H       -4.579028000      2.933689000      0.351939000
H       -4.318353000      3.644132000     -1.253435000
C       -3.854139000      1.283474000     -2.628809000
H       -4.066279000      2.127098000     -3.298423000
H       -4.198938000      0.365966000     -3.120919000
H       -2.773714000      1.219409000     -2.492262000
C       -6.293418000     -2.443280000      1.553558000
C       -7.662698000     -1.970029000      1.048250000
H       -7.876517000     -0.940596000      1.358924000
H       -8.450642000     -2.610379000      1.461369000
H       -7.733438000     -2.022021000     -0.044684000
C       -6.298806000     -2.375629000      3.092531000
H       -5.360798000     -2.746730000      3.519206000
H       -7.115137000     -2.984359000      3.501495000
H       -6.435567000     -1.343295000      3.434244000
C       -6.094672000     -3.904416000      1.105515000
H       -5.150151000     -4.317775000      1.476235000
H       -6.086259000     -3.975885000      0.011280000
H       -6.906554000     -4.538513000      1.483549000
C       -0.909028000     -3.131505000      0.413831000
C       -1.901399000     -3.965035000     -0.194099000
H       -2.955478000     -3.736566000     -0.268096000
C       -1.234860000     -5.095930000     -0.753725000
H       -1.705399000     -5.883949000     -1.328084000
C        0.160105000     -4.964204000     -0.491760000
H        0.940319000     -5.635766000     -0.826789000
C        0.362586000     -3.757302000      0.236444000
H        1.310428000     -3.355599000      0.563053000
C        0.270748000     -1.712931000     -2.401409000
C       -1.156872000     -1.671021000     -2.509972000
H       -1.785984000     -0.926325000     -2.046493000
C       -1.569624000     -2.814556000     -3.247875000
H       -2.595159000     -3.100875000     -3.442353000
C       -0.408070000     -3.559101000     -3.606782000
H       -0.394984000     -4.507756000     -4.128290000
C        0.734305000     -2.876305000     -3.101746000
H        1.757733000     -3.205645000     -3.204100000
C        2.334782000     -0.503211000      0.777972000
C        2.302913000     -1.108712000     -0.493159000
C        3.114935000     -2.198841000     -0.805768000
H        3.075201000     -2.607937000     -1.804309000
C        3.921141000     -2.776924000      0.169533000
C        3.930479000     -2.172339000      1.438203000
H        4.564193000     -2.609915000      2.200675000
C        3.178091000     -1.047779000      1.779530000
C        3.203126000     -0.447270000      3.189739000
C        3.610682000      1.037494000      3.127595000
H        3.639957000      1.453092000      4.142872000
H        2.906377000      1.624930000      2.537704000
H        4.601127000      1.155272000      2.676838000
C        1.805691000     -0.591800000      3.827180000
H        1.506926000     -1.646302000      3.871070000
H        1.038851000     -0.044812000      3.275485000
H        1.825834000     -0.201962000      4.852966000
C        4.210019000     -1.168661000      4.098018000
H        5.233359000     -1.102628000      3.708329000
H        3.956694000     -2.226364000      4.241968000
H        4.204042000     -0.695296000      5.086189000
C        4.754233000     -4.034868000     -0.089482000
C        4.557139000     -4.572406000     -1.513288000
H        5.153520000     -5.481078000     -1.653711000
H        4.878562000     -3.847793000     -2.271288000
H        3.507871000     -4.829585000     -1.704164000
C        6.248436000     -3.721317000      0.109612000
H        6.451637000     -3.342753000      1.117195000
H        6.584433000     -2.963626000     -0.607992000
H        6.855831000     -4.622822000     -0.038867000
C        4.321828000     -5.136082000      0.898137000
H        4.892911000     -6.056217000      0.721853000
H        3.256088000     -5.364549000      0.780716000
H        4.484590000     -4.837367000      1.938915000
C       -2.144074000      1.525988000      3.061525000
H       -2.050556000      2.620718000      3.082111000
H        5.224312000     -0.590630000     -0.593378000
H        6.492708000      0.353714000     -1.442388000
H        6.828834000     -0.393319000      0.141101000
H       -3.129931000      1.263107000      2.650523000
H       -2.081222000      1.142680000      4.088046000
C        2.279792000      2.596734000     -3.190266000
C        0.924280000      3.319838000     -3.206359000
C       -0.177627000      2.692104000     -2.343951000
C        3.000978000      2.765294000     -1.853775000
C        4.200412000      1.861263000     -1.615259000
C        4.742037000      2.098079000     -0.214487000
H        2.118655000      1.532763000     -3.401583000
H        1.071211000      4.368334000     -2.907707000
H       -0.398639000      1.681972000     -2.719268000
H        2.291504000      2.564052000     -1.053153000
H        5.009668000      2.035272000     -2.340325000
H        2.904968000      2.984315000     -4.007577000
H        0.536962000      3.351893000     -4.234649000
H       -1.109541000      3.270622000     -2.451718000
H        3.311287000      3.809502000     -1.728352000
H        3.911399000      0.809208000     -1.726782000
O        0.147126000      2.608554000     -0.978503000
O        4.387508000      3.017206000      0.488256000
C        0.557077000      7.261025000      0.250157000
C       -0.904498000      7.066882000     -0.161097000
C       -1.173067000      5.810138000     -0.978057000
C        1.169638000      6.090922000      1.024477000
C        1.202738000      4.782657000      0.214735000
C       -0.115853000      4.061144000      0.304771000
H        1.159068000      7.432065000     -0.654837000
H       -1.552449000      7.030333000      0.724460000
H       -0.437977000      5.672989000     -1.779657000
H        0.635340000      5.928218000      1.969605000
H        1.965037000      4.100644000      0.595731000
H        0.637160000      8.176786000      0.849451000
H       -1.230733000      7.930743000     -0.755452000
H       -2.165459000      5.844169000     -1.433211000
H        2.201749000      6.343654000      1.292259000
H        1.457198000      4.993756000     -0.826089000
O       -1.227710000      4.638864000     -0.146676000
O       -0.302914000      3.234532000      1.263800000
Hf      -0.269574000      1.228191000      0.569054000
138
TS4dred  E = -3596.1149777  Imaginary frequency =190.3i
Fe       2.241783000      2.967678000     -1.227509000
S        1.457353000      0.918478000      1.412577000
S       -0.360951000      0.944368000     -2.207524000
O       -6.957463000     -1.436122000      3.398454000
O        0.380740000     -1.668336000      1.868599000
O        1.934527000     -1.366955000     -0.439565000
O       -1.483113000      0.111009000      0.315559000
C       -7.603335000     -0.193822000      3.150373000
C        2.987266000     -1.115721000      0.351657000
C        4.175985000     -1.884195000      0.273592000
C        5.229790000     -1.558226000      1.133102000
H        6.135096000     -2.146171000      1.063976000
C        5.179827000     -0.532961000      2.083949000
C        3.994464000      0.196744000      2.159225000
H        3.878516000      0.998111000      2.883746000
C        2.933261000     -0.068594000      1.298340000
C        4.290745000     -3.047917000     -0.717351000
C        5.658126000     -3.745259000     -0.655190000
H        5.677878000     -4.563415000     -1.384661000
H        5.855466000     -4.180710000      0.331584000
H        6.479850000     -3.063145000     -0.904205000
C        3.222831000     -4.106463000     -0.375302000
H        2.219355000     -3.677605000     -0.372541000
H        3.412649000     -4.528389000      0.618790000
H        3.247563000     -4.928048000     -1.102843000
C        4.114509000     -2.516511000     -2.153392000
H        4.161874000     -3.340672000     -2.876393000
H        4.916436000     -1.808137000     -2.394117000
H        3.159068000     -2.004711000     -2.276347000
C        6.345701000     -0.192788000      3.017345000
C        7.559726000     -1.103475000      2.791508000
H        7.318535000     -2.156087000      2.980855000
H        8.366527000     -0.820784000      3.477583000
H        7.948878000     -1.017234000      1.770057000
C        5.893350000     -0.347806000      4.481736000
H        5.055252000      0.315520000      4.720985000
H        6.716225000     -0.105393000      5.166025000
H        5.572292000     -1.376523000      4.681251000
C        6.783382000      1.263581000      2.767388000
H        5.967497000      1.970333000      2.955147000
H        7.110645000      1.396670000      1.729283000
H        7.617612000      1.534909000      3.426616000
C        2.015819000      2.457627000      0.725046000
C        3.354300000      2.896598000      0.470178000
H        4.245033000      2.293083000      0.575051000
C        3.284048000      4.235701000     -0.016885000
H        4.125578000      4.829222000     -0.351258000
C        1.912428000      4.621286000     -0.060797000
H        1.523563000      5.561307000     -0.430922000
C        1.127513000      3.529155000      0.405945000
H        0.050388000      3.497862000      0.475877000
C        1.130469000      1.855949000     -2.495729000
C        2.417951000      1.255592000     -2.313143000
H        2.584139000      0.285185000     -1.866925000
C        3.398545000      2.198070000     -2.730279000
H        4.470409000      2.066462000     -2.656235000
C        2.726702000      3.374543000     -3.176360000
H        3.199455000      4.291333000     -3.505430000
C        1.324279000      3.165177000     -3.046052000
H        0.553510000      3.884868000     -3.280233000
C       -1.791426000      1.376685000      0.057614000
C       -1.355556000      1.967782000     -1.143449000
C       -1.685790000      3.282860000     -1.468972000
H       -1.361087000      3.678136000     -2.421719000
C       -2.385403000      4.078260000     -0.567177000
C       -2.807008000      3.476055000      0.630907000
H       -3.366699000      4.085029000      1.331802000
C       -2.556116000      2.146746000      0.969762000
C       -3.078508000      1.516504000      2.266548000
C       -3.983349000      0.320406000      1.910342000
H       -4.406697000     -0.122519000      2.820558000
H       -3.431572000     -0.454822000      1.375286000
H       -4.809149000      0.658356000      1.271481000
C       -1.906073000      1.045168000      3.149219000
H       -1.234535000      1.881270000      3.377893000
H       -1.321418000      0.258520000      2.670149000
H       -2.291841000      0.648780000      4.096980000
C       -3.917410000      2.507250000      3.087186000
H       -4.789855000      2.869894000      2.528494000
H       -3.330217000      3.374553000      3.412698000
H       -4.286608000      2.005591000      3.988984000
C       -2.679592000      5.558875000     -0.823597000
C       -2.093173000      6.040645000     -2.157304000
H       -2.310378000      7.106010000     -2.295567000
H       -2.523709000      5.503301000     -3.010644000
H       -1.003266000      5.917711000     -2.184537000
C       -4.201585000      5.791540000     -0.848497000
H       -4.670178000      5.500899000      0.098095000
H       -4.670099000      5.205857000     -1.647812000
H       -4.427213000      6.851396000     -1.021364000
C       -2.047831000      6.399166000      0.303404000
H       -2.229756000      7.468027000      0.134621000
H       -0.964493000      6.236900000      0.346810000
H       -2.460839000      6.142126000      1.284527000
C        0.884830000     -2.695005000      2.668882000
H        0.330952000     -3.628301000      2.491992000
H       -6.898710000      0.556393000      2.772087000
H       -8.443989000     -0.295353000      2.453567000
H       -7.985294000      0.136505000      4.118436000
H        1.948882000     -2.864625000      2.447250000
H        0.788365000     -2.424805000      3.728378000
C       -5.880304000     -1.865463000     -1.438514000
C       -4.906601000     -2.487460000     -2.448366000
C       -3.482213000     -1.960315000     -2.362501000
C       -5.738854000     -2.401112000     -0.013020000
C       -6.692627000     -1.711907000      0.956948000
C       -6.477017000     -2.194348000      2.379679000
H       -5.741224000     -0.773724000     -1.438213000
H       -4.897204000     -3.580385000     -2.335623000
H       -3.459602000     -0.870670000     -2.471431000
H       -4.717017000     -2.257496000      0.344248000
H       -7.742368000     -1.906103000      0.687599000
H       -6.907945000     -2.040484000     -1.787729000
H       -5.257102000     -2.281242000     -3.469113000
H       -2.850805000     -2.381401000     -3.150436000
H       -5.919028000     -3.482394000      0.006320000
H       -6.563767000     -0.626399000      0.897251000
O       -2.904257000     -2.211836000     -1.077657000
O       -5.917288000     -3.228081000      2.649931000
C        0.060543000     -4.899940000     -3.107940000
C        0.855508000     -3.600607000     -3.231950000
C        0.061051000     -2.312324000     -3.093973000
C       -0.631112000     -5.145433000     -1.758454000
C       -1.965719000     -4.418605000     -1.580658000
C       -1.889352000     -3.073227000     -0.908930000
H       -0.688770000     -4.958390000     -3.912828000
H        1.636188000     -3.586578000     -2.468090000
H       -0.747153000     -2.269801000     -3.841534000
H        0.035158000     -4.878529000     -0.929596000
H       -2.621570000     -4.986128000     -0.905142000
H        0.756429000     -5.730311000     -3.288083000
H        1.366756000     -3.583536000     -4.205138000
H        0.721996000     -1.455701000     -3.292107000
H       -0.824960000     -6.220881000     -1.665977000
H       -2.495000000     -4.347686000     -2.535920000
O       -0.487117000     -2.162664000     -1.808269000
O       -1.321309000     -2.965277000      0.231394000
Hf      -0.045715000     -1.237428000      0.040120000
102
eox  E = -2177.5943909
Fe       0.020138000      2.586255000     -0.067933000
O       -0.786056000     -3.064173000     -1.292537000
O        0.783615000     -3.001923000      1.425975000
O        1.505820000     -0.970390000     -0.895684000
O       -1.493373000     -0.914338000      0.926395000
C       -1.291800000     -4.074259000     -2.123207000
C        2.712884000     -0.551128000     -0.466708000
C        3.906113000     -0.761905000     -1.187510000
C        5.087733000     -0.255639000     -0.627207000
H        6.006631000     -0.405654000     -1.176274000
C        5.160787000      0.414604000      0.600041000
C        3.965993000      0.590838000      1.305789000
H        3.938690000      1.074762000      2.277754000
C        2.786096000      0.129896000      0.754597000
C        3.904226000     -1.542923000     -2.508622000
C        5.302289000     -1.605099000     -3.141371000
H        5.248779000     -2.164788000     -4.081275000
H        6.024405000     -2.119972000     -2.497568000
H        5.692452000     -0.607473000     -3.374998000
C        3.441730000     -2.989951000     -2.241769000
H        2.417834000     -3.021198000     -1.859988000
H        4.098724000     -3.480409000     -1.514783000
H        3.470265000     -3.570557000     -3.171509000
C        2.957655000     -0.876527000     -3.526672000
H        3.022425000     -1.392435000     -4.491740000
H        3.235841000      0.172044000     -3.689585000
H        1.918032000     -0.922609000     -3.194164000
C        6.472003000      0.943861000      1.189108000
C        7.673307000      0.675771000      0.273174000
H        7.833842000     -0.396758000      0.114452000
H        8.582239000      1.077704000      0.733425000
H        7.558770000      1.158685000     -0.704373000
C        6.733327000      0.259733000      2.544694000
H        5.932440000      0.458015000      3.265731000
H        7.669373000      0.626991000      2.981312000
H        6.815759000     -0.826101000      2.423763000
C        6.352890000      2.466574000      1.395851000
H        5.544839000      2.722996000      2.091061000
H        6.159500000      2.975873000      0.444194000
H        7.283174000      2.869172000      1.812958000
C        1.048286000      1.513472000      1.507410000
C        1.657484000      2.770499000      1.170208000
H        2.671284000      2.909446000      0.821671000
C        0.693396000      3.791124000      1.447364000
H        0.847919000      4.855764000      1.327327000
C       -0.511849000      3.156081000      1.868062000
H       -1.446611000      3.651098000      2.098419000
C       -0.299302000      1.751667000      1.886937000
H       -1.022515000      0.975340000      2.091747000
C       -1.015936000      1.445299000     -1.592587000
C        0.333571000      1.657874000     -1.980720000
H        1.052277000      0.868924000     -2.149897000
C        0.554268000      3.060579000     -2.026903000
H        1.491745000      3.538976000     -2.280191000
C       -0.647548000      3.721441000     -1.636749000
H       -0.796237000      4.791361000     -1.566700000
C       -1.617062000      2.719913000     -1.312720000
H       -2.629728000      2.879578000     -0.970149000
C       -2.696338000     -0.513225000      0.469957000
C       -2.764194000      0.108044000     -0.779002000
C       -3.943628000      0.544421000     -1.362866000
H       -3.904124000      0.978848000     -2.355878000
C       -5.137570000      0.397036000     -0.658325000
C       -5.068765000     -0.214760000      0.604830000
H       -5.996742000     -0.337889000      1.149448000
C       -3.896265000     -0.690407000      1.196890000
C       -3.900167000     -1.405596000      2.554350000
C       -3.436578000     -2.863933000      2.361346000
H       -3.470324000     -3.397991000      3.318401000
H       -2.410609000     -2.914005000      1.987303000
H       -4.089791000     -3.389575000      1.655861000
C       -2.958603000     -0.689278000      3.542653000
H       -3.237683000      0.365946000      3.652257000
H       -1.917434000     -0.751389000      3.217738000
H       -3.027985000     -1.157026000      4.531625000
C       -5.301542000     -1.436377000      3.181846000
H       -6.019892000     -1.983291000      2.560575000
H       -5.692672000     -0.428212000      3.362901000
H       -5.253443000     -1.948201000      4.148891000
C       -6.488763000      0.858528000     -1.211713000
C       -6.355401000      1.498063000     -2.599824000
H       -7.340725000      1.817130000     -2.955525000
H       -5.954090000      0.793307000     -3.337704000
H       -5.712272000      2.386760000     -2.580382000
C       -7.433804000     -0.353244000     -1.325859000
H       -7.611963000     -0.825918000     -0.354169000
H       -7.016818000     -1.111775000     -1.997772000
H       -8.405570000     -0.039850000     -1.724754000
C       -7.099585000      1.900771000     -0.255139000
H       -8.069153000      2.242598000     -0.635520000
H       -6.444789000      2.774985000     -0.158410000
H       -7.263365000      1.490922000      0.747147000
C        1.284362000     -3.972482000      2.305408000
H        2.326579000     -3.740974000      2.552616000
H       -0.700787000     -4.125825000     -3.044822000
H       -1.246440000     -5.043680000     -1.613123000
H       -2.334130000     -3.851968000     -2.378288000
H        0.690634000     -3.978362000      3.226704000
H        1.237688000     -4.965061000      1.842131000
Zr       0.002954000     -1.944645000      0.039398000
O       -1.539196000      0.219090000     -1.468801000
O        1.563966000      0.278927000      1.441012000
120
1eox  E = -2562.6603622
Fe       0.894172000      2.862002000     -0.821684000
O       -0.166050000     -2.324653000     -1.822545000
O        1.099013000     -2.727534000      1.227779000
O        1.841028000     -0.642097000     -0.587043000
O       -0.912992000     -0.160962000      0.949441000
C       -0.156780000     -3.390822000     -2.724908000
C        3.095935000     -0.456095000     -0.166796000
C        4.229147000     -1.054029000     -0.763063000
C        5.481866000     -0.742571000     -0.212604000
H        6.353388000     -1.192630000     -0.666491000
C        5.683866000      0.101341000      0.885459000
C        4.546553000      0.671880000      1.467482000
H        4.606680000      1.329248000      2.330034000
C        3.306078000      0.391110000      0.931033000
C        4.099239000     -2.057298000     -1.920355000
C        5.461404000     -2.371658000     -2.560472000
H        5.316477000     -3.061491000     -3.398935000
H        6.148622000     -2.860019000     -1.860828000
H        5.946129000     -1.469085000     -2.950549000
C        3.523374000     -3.374849000     -1.365416000
H        2.541356000     -3.227052000     -0.908182000
H        4.186755000     -3.798965000     -0.603478000
H        3.416079000     -4.111608000     -2.171204000
C        3.177263000     -1.528872000     -3.037497000
H        3.227624000     -2.197245000     -3.905143000
H        3.496191000     -0.532335000     -3.367958000
H        2.136142000     -1.483964000     -2.713380000
C        7.070542000      0.423003000      1.451963000
C        8.192354000     -0.306285000      0.700514000
H        8.084326000     -1.395249000      0.765813000
H        9.160109000     -0.045089000      1.142311000
H        8.227972000     -0.023105000     -0.358295000
C        7.127924000      0.001720000      2.933198000
H        6.383762000      0.530577000      3.539394000
H        8.115322000      0.224717000      3.354443000
H        6.945460000     -1.073405000      3.040361000
C        7.320860000      1.939704000      1.338671000
H        6.575745000      2.518152000      1.896848000
H        7.287794000      2.263304000      0.291675000
H        8.307175000      2.196115000      1.742508000
C        1.810551000      2.157063000      1.090734000
C        2.598888000      3.105328000      0.357109000
H        3.617477000      2.951048000      0.029222000
C        1.830804000      4.307233000      0.256430000
H        2.166094000      5.234896000     -0.189694000
C        0.537803000      4.048708000      0.803151000
H       -0.293065000      4.742054000      0.835984000
C        0.508412000      2.699989000      1.265129000
H       -0.326040000      2.170617000      1.698055000
C       -0.434068000      1.653705000     -1.977176000
C        0.885732000      1.467113000     -2.471249000
H        1.424664000      0.531945000     -2.440675000
C        1.376597000      2.731962000     -2.880354000
H        2.369012000      2.925169000     -3.266010000
C        0.370714000      3.709304000     -2.635138000
H        0.454317000      4.772390000     -2.821776000
C       -0.751151000      3.053449000     -2.040523000
H       -1.672678000      3.514034000     -1.714528000
C       -2.044691000      0.480938000      0.651139000
C       -2.238338000      0.929517000     -0.663244000
C       -3.383152000      1.576386000     -1.103140000
H       -3.461320000      1.834358000     -2.153712000
C       -4.397652000      1.856584000     -0.189330000
C       -4.195953000      1.440724000      1.137331000
H       -4.982970000      1.653410000      1.850603000
C       -3.067593000      0.754293000      1.597548000
C       -2.947130000      0.287014000      3.054586000
C       -2.906324000     -1.252086000      3.093039000
H       -2.864935000     -1.601143000      4.131518000
H       -2.037840000     -1.648037000      2.566453000
H       -3.806807000     -1.676340000      2.633514000
C       -1.663203000      0.849204000      3.694974000
H       -1.671250000      1.946593000      3.684520000
H       -0.769716000      0.490197000      3.179071000
H       -1.598045000      0.530705000      4.741731000
C       -4.136923000      0.750154000      3.907924000
H       -5.086432000      0.330115000      3.555166000
H       -4.227423000      1.842554000      3.934005000
H       -3.995148000      0.408168000      4.938832000
C       -5.700591000      2.555800000     -0.586126000
C       -5.703938000      2.974537000     -2.062181000
H       -6.645979000      3.478197000     -2.302594000
H       -5.614937000      2.111876000     -2.733122000
H       -4.890554000      3.675338000     -2.288141000
C       -6.880245000      1.591339000     -0.356498000
H       -6.943386000      1.267929000      0.688094000
H       -6.774395000      0.697271000     -0.981609000
H       -7.828614000      2.076450000     -0.614849000
C       -5.892483000      3.819017000      0.274505000
H       -6.817798000      4.334762000     -0.007369000
H       -5.057765000      4.516255000      0.134627000
H       -5.957783000      3.583678000      1.341952000
C        2.173427000     -3.234014000      1.970154000
H        3.087434000     -2.668568000      1.749424000
H        0.808907000     -3.913365000     -2.709826000
H       -0.946025000     -4.116940000     -2.477786000
H       -0.334061000     -3.019309000     -3.743197000
H        1.952962000     -3.156067000      3.041235000
H        2.337894000     -4.288127000      1.716511000
C       -5.959340000     -2.402334000     -0.664765000
C       -5.916213000     -3.357745000      0.527478000
C       -4.864479000     -4.450320000      0.417266000
C       -4.659427000     -1.639182000     -0.907071000
C       -3.443628000     -2.539377000     -1.198145000
C       -2.854927000     -3.139813000      0.048849000
H       -6.216809000     -2.973144000     -1.568973000
H       -5.744347000     -2.808843000      1.462669000
H       -4.837215000     -4.895033000     -0.585295000
H       -4.432531000     -0.989762000     -0.053821000
H       -2.640463000     -1.972199000     -1.674283000
H       -6.771435000     -1.681569000     -0.513572000
H       -6.890156000     -3.852255000      0.630763000
H       -5.049580000     -5.248795000      1.137400000
H       -4.785861000     -0.971418000     -1.765621000
H       -3.727938000     -3.345349000     -1.888553000
O       -3.536050000     -4.001863000      0.777204000
O       -1.735197000     -2.844196000      0.467858000
Zr       0.154739000     -1.624180000     -0.022816000
O       -1.199581000      0.627208000     -1.560152000
O        2.149179000      0.947335000      1.506638000
120
TS1eox  E = -2562.6059173 Imaginary frequency  =223.2i
Fe      -0.392208000     -3.228424000     -0.918241000
O        0.839440000      2.146507000     -1.014693000
O       -1.268492000      1.360451000      2.157797000
O       -1.545857000      0.593273000     -0.624385000
O        1.289286000     -0.174884000      1.137472000
C        0.574730000      2.256306000     -2.386094000
C       -2.789139000      0.211940000     -0.270252000
C       -3.958867000      0.818655000     -0.775881000
C       -5.190991000      0.320679000     -0.327451000
H       -6.089246000      0.779646000     -0.715946000
C       -5.335325000     -0.716462000      0.601089000
C       -4.163066000     -1.285565000      1.108473000
H       -4.184470000     -2.065931000      1.863788000
C       -2.939250000     -0.828987000      0.658766000
C       -3.875468000      1.992749000     -1.761251000
C       -5.265097000      2.502017000     -2.172350000
H       -5.151462000      3.330557000     -2.879948000
H       -5.835272000      2.879512000     -1.315702000
H       -5.857687000      1.726189000     -2.670788000
C       -3.124595000      3.171793000     -1.109149000
H       -2.079928000      2.931145000     -0.902739000
H       -3.602037000      3.467652000     -0.168266000
H       -3.133674000      4.039918000     -1.779270000
C       -3.141820000      1.547067000     -3.040503000
H       -3.087389000      2.377764000     -3.754775000
H       -3.675423000      0.721041000     -3.525481000
H       -2.122800000      1.225692000     -2.817841000
C       -6.695961000     -1.224812000      1.086778000
C       -7.865571000     -0.500218000      0.407925000
H       -7.860449000      0.574315000      0.624248000
H       -8.813387000     -0.903968000      0.779885000
H       -7.854154000     -0.635616000     -0.679982000
C       -6.806032000     -1.003929000      2.607868000
H       -6.024948000     -1.540866000      3.157610000
H       -7.775037000     -1.361333000      2.975683000
H       -6.718640000      0.060274000      2.853968000
C       -6.814376000     -2.729491000      0.775920000
H       -6.036405000     -3.313485000      1.281339000
H       -6.732113000     -2.913012000     -0.301935000
H       -7.783958000     -3.114055000      1.113204000
C       -1.376323000     -2.573925000      0.905132000
C       -2.089203000     -3.599290000      0.195973000
H       -3.100016000     -3.518322000     -0.179127000
C       -1.238352000     -4.749932000      0.152484000
H       -1.492715000     -5.708395000     -0.281519000
C        0.009887000     -4.396987000      0.747176000
H        0.882958000     -5.032721000      0.821193000
C       -0.066304000     -3.047180000      1.187541000
H        0.716450000     -2.446217000      1.628417000
C        0.823779000     -1.798846000     -1.979913000
C       -0.523607000     -1.711929000     -2.424672000
H       -1.145166000     -0.834984000     -2.299949000
C       -0.895937000     -2.985136000     -2.932227000
H       -1.870017000     -3.243262000     -3.327688000
C        0.206038000     -3.875355000     -2.772737000
H        0.229655000     -4.920344000     -3.054208000
C        1.267178000     -3.157703000     -2.133489000
H        2.237543000     -3.543182000     -1.854265000
C        2.471534000     -0.615647000      0.672627000
C        2.596653000     -0.952089000     -0.680051000
C        3.778160000     -1.404862000     -1.250240000
H        3.798163000     -1.592572000     -2.318395000
C        4.898772000     -1.588654000     -0.442192000
C        4.767821000     -1.267808000      0.918658000
H        5.637838000     -1.402654000      1.549599000
C        3.602519000     -0.774016000      1.509529000
C        3.548642000     -0.380948000      2.992147000
C        3.331953000      1.142267000      3.099844000
H        3.298968000      1.444958000      4.153176000
H        2.396046000      1.460852000      2.635118000
H        4.155916000      1.682773000      2.618866000
C        2.408364000     -1.128730000      3.712516000
H        2.535891000     -2.214168000      3.613632000
H        1.428486000     -0.849343000      3.320042000
H        2.423155000     -0.889025000      4.782078000
C        4.856753000     -0.718941000      3.723442000
H        5.714514000     -0.174555000      3.311825000
H        5.077748000     -1.792547000      3.693663000
H        4.765905000     -0.431202000      4.776309000
C        6.233780000     -2.112079000     -0.979616000
C        6.179532000     -2.391870000     -2.487059000
H        7.150230000     -2.766804000     -2.828676000
H        5.957110000     -1.485620000     -3.063046000
H        5.430239000     -3.154371000     -2.734356000
C        7.336464000     -1.067185000     -0.721341000
H        7.461587000     -0.860527000      0.346817000
H        7.102457000     -0.120891000     -1.222283000
H        8.298662000     -1.427935000     -1.103518000
C        6.589166000     -3.425553000     -0.255970000
H        7.543740000     -3.817866000     -0.625997000
H        5.818781000     -4.187047000     -0.426899000
H        6.686073000     -3.283295000      0.825587000
C       -2.310145000      2.072713000      2.769562000
H       -3.251579000      1.881786000      2.237442000
H       -0.228042000      2.981590000     -2.574434000
H        1.482202000      2.573482000     -2.918695000
H        0.266799000      1.283536000     -2.783895000
H       -2.417932000      1.745653000      3.810041000
H       -2.097593000      3.149287000      2.752829000
C        2.994671000      6.343209000     -0.399596000
C        1.555423000      6.693215000     -0.785004000
C        0.786415000      5.564863000     -1.456721000
C        3.138078000      5.128440000      0.521010000
C        2.612282000      3.825488000     -0.106456000
C        1.117412000      3.701613000      0.048847000
H        3.572652000      6.157891000     -1.317059000
H        0.983199000      7.009361000      0.096736000
H        1.379392000      5.062378000     -2.229842000
H        2.629097000      5.303883000      1.477637000
H        3.035624000      2.947886000      0.387308000
H        3.454129000      7.215555000      0.080514000
H        1.565101000      7.546574000     -1.475378000
H       -0.129958000      5.935828000     -1.920457000
H        4.199047000      4.986564000      0.756928000
H        2.891560000      3.769926000     -1.163945000
O        0.303480000      4.600080000     -0.496318000
O        0.650268000      3.159715000      1.125257000
Zr      -0.075062000      1.217093000      0.652204000
O        1.460161000     -0.740407000     -1.474080000
O       -1.750658000     -1.335403000      1.208745000
120
TS2eox  E = -2562.6069255 Imaginary frequency = 238.5i
Fe      -0.275171000     -3.027040000     -1.215930000
O        2.839788000      2.651323000      0.907654000
O       -1.360400000      1.354851000      2.264632000
O       -1.580377000      0.845868000     -0.537386000
O        1.192796000     -0.184183000      1.265805000
C        3.912851000      2.628368000     -0.030734000
C       -2.790951000      0.340992000     -0.222474000
C       -4.014259000      0.907881000     -0.647795000
C       -5.201203000      0.288251000     -0.232984000
H       -6.134303000      0.722278000     -0.564029000
C       -5.258884000     -0.838605000      0.594454000
C       -4.040267000     -1.376355000      1.017199000
H       -3.992650000     -2.231365000      1.685597000
C       -2.858405000     -0.802090000      0.588395000
C       -4.034526000      2.181276000     -1.499489000
C       -5.455777000      2.595132000     -1.909536000
H       -5.403355000      3.499421000     -2.525850000
H       -6.086363000      2.828122000     -1.044001000
H       -5.953289000      1.820390000     -2.504490000
C       -3.441614000      3.337514000     -0.668935000
H       -2.433313000      3.110183000     -0.315594000
H       -4.067101000      3.536559000      0.208600000
H       -3.393204000      4.255805000     -1.266551000
C       -3.232037000      1.952379000     -2.795433000
H       -3.213643000      2.868067000     -3.398222000
H       -3.702266000      1.164525000     -3.396256000
H       -2.201418000      1.660781000     -2.586121000
C       -6.571865000     -1.480267000      1.051485000
C       -7.801248000     -0.764328000      0.477244000
H       -7.853722000      0.280733000      0.803588000
H       -8.712470000     -1.262078000      0.825934000
H       -7.812741000     -0.786869000     -0.618782000
C       -6.653928000     -1.427918000      2.589194000
H       -5.827217000     -1.969270000      3.062560000
H       -7.589086000     -1.882686000      2.936352000
H       -6.624991000     -0.392116000      2.945525000
C       -6.605764000     -2.948596000      0.584468000
H       -5.779358000     -3.531083000      1.008339000
H       -6.542568000     -3.011994000     -0.508388000
H       -7.539961000     -3.428317000      0.898820000
C       -1.268221000     -2.523579000      0.613684000
C       -2.008451000     -3.463549000     -0.183325000
H       -3.002035000     -3.307055000     -0.580284000
C       -1.196694000     -4.629019000     -0.341942000
H       -1.473840000     -5.522238000     -0.886449000
C        0.062487000     -4.375612000      0.280730000
H        0.913901000     -5.043960000      0.289554000
C        0.030808000     -3.062414000      0.847029000
H        0.830232000     -2.539214000      1.350607000
C        0.877379000     -1.417222000     -2.022797000
C       -0.464797000     -1.398329000     -2.502310000
H       -1.160332000     -0.588088000     -2.324324000
C       -0.697366000     -2.638724000     -3.176554000
H       -1.626309000     -2.937175000     -3.645256000
C        0.482347000     -3.437089000     -3.071450000
H        0.609679000     -4.442994000     -3.449768000
C        1.446855000     -2.703164000     -2.313693000
H        2.425573000     -3.043976000     -2.005282000
C        2.411080000     -0.460010000      0.768903000
C        2.567221000     -0.578242000     -0.616394000
C        3.787037000     -0.798317000     -1.239727000
H        3.819001000     -0.819889000     -2.323798000
C        4.927151000     -0.966100000     -0.455818000
C        4.761852000     -0.903817000      0.938615000
H        5.642957000     -1.047261000      1.551849000
C        3.549254000     -0.656880000      1.588318000
C        3.447334000     -0.597381000      3.118577000
C        3.065870000      0.826425000      3.566038000
H        3.001473000      0.864950000      4.660061000
H        2.105018000      1.142037000      3.157762000
H        3.817590000      1.552529000      3.240675000
C        2.383431000     -1.598766000      3.612665000
H        2.617958000     -2.615998000      3.273554000
H        1.384915000     -1.325579000      3.263889000
H        2.363679000     -1.610264000      4.708524000
C        4.777877000     -0.962455000      3.793967000
H        5.576266000     -0.254027000      3.544173000
H        5.111611000     -1.973161000      3.529770000
H        4.649523000     -0.931978000      4.881118000
C        6.318717000     -1.194462000     -1.051906000
C        6.288083000     -1.248991000     -2.584739000
H        7.299644000     -1.416445000     -2.969393000
H        5.924262000     -0.310609000     -3.020333000
H        5.659045000     -2.069580000     -2.951276000
C        7.244151000     -0.037461000     -0.627649000
H        7.340001000      0.030151000      0.461257000
H        6.860428000      0.922372000     -0.993436000
H        8.249182000     -0.180551000     -1.041354000
C        6.888750000     -2.527791000     -0.531499000
H        7.885797000     -2.704489000     -0.951368000
H        6.244541000     -3.366899000     -0.819232000
H        6.983427000     -2.535869000      0.559366000
C       -2.485437000      1.837486000      2.945950000
H       -3.379597000      1.710053000      2.321927000
H        3.540982000      2.350513000     -1.019902000
H        4.439089000      3.587761000     -0.064817000
H        4.586459000      1.848952000      0.326237000
H       -2.618267000      1.275750000      3.877460000
H       -2.358433000      2.900359000      3.185078000
C        0.292158000      5.144150000     -1.955662000
C       -0.110912000      3.738944000     -2.399030000
C        0.881175000      2.628945000     -2.091307000
C        0.531796000      5.331529000     -0.453268000
C        1.843408000      4.726541000      0.058140000
C        1.723302000      3.352588000      0.656283000
H        1.192339000      5.460092000     -2.503900000
H       -1.062135000      3.467307000     -1.933194000
H        1.883636000      2.892330000     -2.460185000
H       -0.304817000      4.921927000      0.126104000
H        2.248407000      5.327883000      0.884392000
H       -0.503294000      5.834359000     -2.264383000
H       -0.286423000      3.743535000     -3.483657000
H        0.580160000      1.704867000     -2.600866000
H        0.552140000      6.406588000     -0.243099000
H        2.602089000      4.730846000     -0.730475000
O        0.966017000      2.333168000     -0.711203000
O        0.792246000      3.108965000      1.519134000
Zr      -0.101002000      1.299988000      0.818391000
O        1.407265000     -0.377018000     -1.379831000
O       -1.628158000     -1.313053000      1.035553000
138
5eox  E = -2947.6748658
Fe       1.081574000     -2.650658000     -2.038225000
O        3.263759000      3.003962000      1.783728000
O       -1.108575000      0.740107000      2.408779000
O       -1.726051000     -0.254195000     -0.217868000
O        1.221262000     -0.083606000      0.726749000
C        4.612992000      3.161466000      1.325227000
C       -2.491179000     -1.300740000      0.094109000
C       -3.903013000     -1.309661000     -0.046974000
C       -4.593053000     -2.490121000      0.255267000
H       -5.667149000     -2.487931000      0.134002000
C       -3.990580000     -3.665950000      0.714578000
C       -2.604921000     -3.635313000      0.876313000
H       -2.052113000     -4.492629000      1.250693000
C       -1.899840000     -2.488792000      0.555787000
C       -4.663917000     -0.039376000     -0.445365000
C       -6.161805000     -0.296445000     -0.672786000
H       -6.646000000      0.640408000     -0.972467000
H       -6.669027000     -0.644547000      0.233923000
H       -6.335683000     -1.027523000     -1.471028000
C       -4.535271000      0.958260000      0.721165000
H       -3.493342000      1.201046000      0.930455000
H       -4.972826000      0.535420000      1.632306000
H       -5.065186000      1.890285000      0.493557000
C       -4.102037000      0.556762000     -1.750664000
H       -4.703139000      1.424378000     -2.049995000
H       -4.159865000     -0.181591000     -2.559656000
H       -3.066206000      0.875335000     -1.638136000
C       -4.771101000     -4.942271000      1.040259000
C       -6.276171000     -4.785005000      0.787268000
H       -6.714527000     -4.000307000      1.414724000
H       -6.789893000     -5.722281000      1.027481000
H       -6.491536000     -4.550705000     -0.261928000
C       -4.564221000     -5.302712000      2.523733000
H       -3.508534000     -5.478838000      2.758155000
H       -5.116796000     -6.215788000      2.775669000
H       -4.921440000     -4.495948000      3.173473000
C       -4.251338000     -6.092233000      0.155607000
H       -3.186899000     -6.289321000      0.327824000
H       -4.385700000     -5.857443000     -0.907057000
H       -4.796929000     -7.018674000      0.370958000
C        0.217885000     -3.220157000     -0.087784000
C       -0.217097000     -4.033818000     -1.188520000
H       -1.245712000     -4.188086000     -1.482574000
C        0.941417000     -4.657624000     -1.747265000
H        0.942971000     -5.370214000     -2.562145000
C        2.086780000     -4.142093000     -1.069191000
H        3.120377000     -4.383279000     -1.281782000
C        1.642643000     -3.217083000     -0.081180000
H        2.263993000     -2.623877000      0.570723000
C        1.711909000     -0.651681000     -2.490159000
C        0.322245000     -0.781247000     -2.765635000
H       -0.462254000     -0.244424000     -2.247462000
C        0.168261000     -1.813140000     -3.727906000
H       -0.775156000     -2.173100000     -4.118026000
C        1.456807000     -2.340601000     -4.039584000
H        1.664460000     -3.150392000     -4.727486000
C        2.421188000     -1.648926000     -3.243059000
H        3.490348000     -1.810464000     -3.223977000
C        2.535107000     -0.177067000      0.596136000
C        3.105460000     -0.015753000     -0.681607000
C        4.467294000     -0.087338000     -0.937732000
H        4.808242000      0.094538000     -1.951384000
C        5.344191000     -0.372689000      0.107916000
C        4.778084000     -0.564708000      1.379525000
H        5.456643000     -0.790750000      2.192644000
C        3.413522000     -0.484972000      1.676089000
C        2.898402000     -0.728758000      3.107689000
C        2.271302000      0.553540000      3.683305000
H        1.977705000      0.375742000      4.725303000
H        1.379295000      0.854089000      3.135132000
H        2.981275000      1.384821000      3.664527000
C        1.837609000     -1.845587000      3.122957000
H        2.266536000     -2.804585000      2.805085000
H        0.984804000     -1.601152000      2.488002000
H        1.467287000     -1.981217000      4.146040000
C        4.032239000     -1.156163000      4.053103000
H        4.789212000     -0.372099000      4.174897000
H        4.529992000     -2.074300000      3.717687000
H        3.613123000     -1.355262000      5.045182000
C        6.860595000     -0.477290000     -0.079686000
C        7.277084000     -0.263450000     -1.540650000
H        8.365189000     -0.347768000     -1.632897000
H        6.993779000      0.731332000     -1.905210000
H        6.832574000     -1.015250000     -2.204223000
C        7.559856000      0.591879000      0.781860000
H        7.312256000      0.486569000      1.843530000
H        7.268737000      1.600348000      0.464523000
H        8.648795000      0.510796000      0.683912000
C        7.334768000     -1.876685000      0.357425000
H        8.418461000     -1.972373000      0.221409000
H        6.846329000     -2.656579000     -0.238496000
H        7.114600000     -2.072832000      1.411971000
C       -2.026538000      0.853211000      3.446762000
H       -2.802402000      0.079246000      3.359151000
H        4.874546000      2.356460000      0.633752000
H        4.762782000      4.143255000      0.866010000
H        5.226320000      3.079429000      2.222046000
H       -1.521172000      0.731548000      4.414229000
H       -2.514745000      1.839385000      3.430317000
C        1.131008000      4.608694000     -2.304809000
C       -0.241917000      3.986341000     -2.580837000
C       -0.371185000      2.466787000     -2.454950000
C        1.571143000      4.541767000     -0.835228000
C        2.399155000      3.280411000     -0.518706000
C        2.255881000      2.932903000      0.933020000
H        1.890355000      4.141393000     -2.948143000
H       -0.974662000      4.453471000     -1.912042000
H        0.379623000      2.000606000     -3.118880000
H        0.682037000      4.546388000     -0.194621000
H        3.435745000      3.403661000     -0.835991000
H        1.086257000      5.661416000     -2.611452000
H       -0.543375000      4.247386000     -3.605517000
H       -1.362276000      2.176307000     -2.842515000
H        2.160330000      5.427838000     -0.569162000
H        1.970164000      2.439833000     -1.067542000
O       -0.214077000      1.966580000     -1.170900000
O        1.157451000      2.620779000      1.401028000
Zr      -0.433043000      1.104825000      0.615532000
C       -5.234167000      5.499668000     -0.006135000
C       -5.142300000      4.463188000     -1.126004000
C       -3.735946000      4.219256000     -1.644464000
C       -4.402771000      5.174597000      1.234876000
C       -2.886857000      5.084438000      0.969144000
C       -2.475501000      3.763020000      0.383824000
H       -4.915824000      6.476454000     -0.398621000
H       -5.565814000      3.503195000     -0.808468000
H       -3.198347000      5.158595000     -1.821396000
H       -4.746365000      4.237920000      1.693097000
H       -2.321132000      5.191088000      1.896770000
H       -6.284103000      5.614735000      0.287372000
H       -5.744748000      4.800442000     -1.979106000
H       -3.752886000      3.659098000     -2.580397000
H       -4.559658000      5.959278000      1.982930000
H       -2.575140000      5.894957000      0.295431000
O       -2.936605000      3.369140000     -0.788126000
O       -1.734061000      3.004075000      1.005208000
O        2.225727000      0.317231000     -1.717154000
O       -0.507383000     -2.483731000      0.732445000
138
TS3eox  E = -2947.6561059 Imaginary frequency = 219.61i
Fe       0.889181000     -2.849905000     -1.747305000
O        2.576051000      4.152431000      1.994787000
O       -1.143834000      0.651891000      2.590165000
O       -1.667620000     -0.176347000     -0.175121000
O        1.238145000      0.286416000      0.748606000
C        3.889205000      4.620586000      1.662218000
C       -2.458466000     -1.225134000      0.103601000
C       -3.822841000     -1.308388000     -0.273078000
C       -4.542554000     -2.446110000      0.119710000
H       -5.583277000     -2.499212000     -0.166076000
C       -4.017460000     -3.504551000      0.866214000
C       -2.664897000     -3.421739000      1.200039000
H       -2.160841000     -4.204996000      1.759475000
C       -1.922317000     -2.330858000      0.787089000
C       -4.539174000     -0.173693000     -1.018691000
C       -5.875955000     -0.633218000     -1.626502000
H       -6.308644000      0.191671000     -2.203315000
H       -6.615053000     -0.906724000     -0.865780000
H       -5.745578000     -1.484305000     -2.306207000
C       -4.831554000      0.940424000      0.003214000
H       -3.916230000      1.316408000      0.462346000
H       -5.493473000      0.563784000      0.792014000
H       -5.326993000      1.787325000     -0.486776000
C       -3.685729000      0.370533000     -2.179054000
H       -4.260479000      1.114281000     -2.743734000
H       -3.410176000     -0.435883000     -2.871612000
H       -2.780555000      0.851156000     -1.816136000
C       -4.840744000     -4.718489000      1.303802000
C       -6.284496000     -4.659644000      0.787711000
H       -6.820284000     -3.784828000      1.173846000
H       -6.829973000     -5.550181000      1.118365000
H       -6.325311000     -4.635417000     -0.307840000
C       -4.874140000     -4.774537000      2.843123000
H       -3.867977000     -4.859037000      3.269094000
H       -5.453862000     -5.641454000      3.181830000
H       -5.337777000     -3.870904000      3.254724000
C       -4.186643000     -6.002565000      0.756848000
H       -3.167396000     -6.137841000      1.136795000
H       -4.142047000     -5.981108000     -0.338954000
H       -4.766450000     -6.883893000      1.055068000
C        0.172667000     -3.177303000      0.298910000
C       -0.292406000     -4.149071000     -0.654298000
H       -1.327575000     -4.367500000     -0.874750000
C        0.855308000     -4.806322000     -1.195877000
H        0.837446000     -5.618900000     -1.910849000
C        2.016301000     -4.176434000     -0.654751000
H        3.045952000     -4.409635000     -0.892986000
C        1.594812000     -3.153589000      0.240081000
H        2.233998000     -2.470352000      0.777609000
C        1.416822000     -0.905299000     -2.469041000
C        0.011160000     -1.082479000     -2.588578000
H       -0.735505000     -0.523769000     -2.035285000
C       -0.214508000     -2.216686000     -3.411291000
H       -1.184640000     -2.629634000     -3.656178000
C        1.049265000     -2.755966000     -3.796397000
H        1.209026000     -3.629334000     -4.415822000
C        2.071395000     -1.963226000     -3.189511000
H        3.137426000     -2.118292000     -3.269924000
C        2.489270000     -0.078498000      0.519869000
C        2.923208000     -0.184536000     -0.815032000
C        4.201309000     -0.578765000     -1.180515000
H        4.460276000     -0.579920000     -2.233090000
C        5.112387000     -0.954952000     -0.195943000
C        4.681219000     -0.863600000      1.136249000
H        5.386436000     -1.152231000      1.905408000
C        3.414141000     -0.433592000      1.543899000
C        3.037161000     -0.399856000      3.035540000
C        2.697241000      1.038618000      3.460182000
H        2.559410000      1.086187000      4.546667000
H        1.775337000      1.388880000      3.000907000
H        3.507267000      1.729172000      3.196456000
C        1.824016000     -1.310218000      3.309097000
H        2.068957000     -2.360189000      3.105651000
H        0.951904000     -1.028539000      2.717739000
H        1.545336000     -1.239766000      4.367211000
C        4.190144000     -0.884218000      3.928859000
H        5.076899000     -0.244234000      3.845958000
H        4.482526000     -1.917635000      3.707384000
H        3.866033000     -0.856038000      4.974641000
C        6.516999000     -1.474311000     -0.514527000
C        6.777802000     -1.544497000     -2.024886000
H        7.785581000     -1.931550000     -2.210163000
H        6.713942000     -0.557545000     -2.498452000
H        6.072184000     -2.218364000     -2.527901000
C        7.569705000     -0.545016000      0.118594000
H        7.457446000     -0.485783000      1.206569000
H        7.485718000      0.470629000     -0.285021000
H        8.580755000     -0.913465000     -0.092038000
C        6.670379000     -2.895102000      0.064247000
H        7.666242000     -3.294612000     -0.161080000
H        5.925960000     -3.574684000     -0.369112000
H        6.545270000     -2.911146000      1.152038000
C       -2.201734000      0.719763000      3.509128000
H       -2.909710000     -0.096683000      3.314504000
H        4.579975000      3.778610000      1.555621000
H        3.881984000      5.226618000      0.753144000
H        4.193916000      5.236149000      2.508139000
H       -1.813076000      0.618180000      4.529764000
H       -2.728008000      1.677661000      3.413852000
C        1.668923000      3.967033000     -2.602033000
C        0.182234000      3.736761000     -2.897854000
C       -0.482458000      2.543279000     -2.217464000
C        1.992602000      4.385365000     -1.156256000
C        2.343508000      3.178005000     -0.253564000
C        1.880956000      3.396878000      1.159149000
H        2.240513000      3.065113000     -2.863265000
H       -0.376308000      4.650310000     -2.652640000
H        0.086620000      1.636622000     -2.461768000
H        1.135700000      4.923195000     -0.739741000
H        3.415853000      2.963403000     -0.291842000
H        2.021225000      4.755294000     -3.278759000
H        0.063579000      3.593585000     -3.981201000
H       -1.495145000      2.411445000     -2.626872000
H        2.829711000      5.092113000     -1.156952000
H        1.824455000      2.296902000     -0.619986000
O       -0.560029000      2.661562000     -0.817277000
O        0.818049000      2.951331000      1.594419000
Zr      -0.566088000      1.211929000      0.840083000
C       -3.549779000      6.396371000     -0.163304000
C       -4.333453000      5.381776000     -0.999275000
C       -3.470870000      4.381315000     -1.758007000
C       -2.601748000      5.783690000      0.870161000
C       -1.513391000      4.893897000      0.244594000
C       -2.042521000      3.502660000     -0.007087000
H       -2.964693000      7.036105000     -0.840881000
H       -5.023785000      4.809721000     -0.365570000
H       -2.623794000      4.864360000     -2.260569000
H       -3.159699000      5.199337000      1.612966000
H       -0.676397000      4.766225000      0.932062000
H       -4.259551000      7.059453000      0.346468000
H       -4.949482000      5.919593000     -1.731716000
H       -4.056912000      3.858787000     -2.517609000
H       -2.107947000      6.592683000      1.420925000
H       -1.133011000      5.346735000     -0.675286000
O       -3.014185000      3.317440000     -0.905947000
O       -2.094071000      2.704677000      1.003799000
O        1.973464000      0.125127000     -1.800606000
O       -0.537246000     -2.334365000      1.037078000
138
TS4eox  E = -2947.6307631  Imaginary frequency =207.12i
Fe       3.261449000      2.087725000      0.608254000
O       -7.674425000     -0.808410000     -0.620120000
O       -1.024755000     -0.438412000     -2.281346000
O       -0.733890000      1.241484000      0.480144000
O        1.304403000     -1.014781000     -0.498136000
C       -8.327923000     -1.264309000     -1.802107000
C       -0.869666000      2.528850000      0.095777000
C       -1.791522000      3.422288000      0.686626000
C       -1.823993000      4.734845000      0.193702000
H       -2.521733000      5.422354000      0.650536000
C       -1.032120000      5.207511000     -0.858379000
C       -0.140391000      4.301656000     -1.436964000
H        0.495816000      4.578101000     -2.272791000
C       -0.052215000      3.017333000     -0.934005000
C       -2.752450000      2.962135000      1.790279000
C       -3.579600000      4.123635000      2.362695000
H       -4.232145000      3.741265000      3.154989000
H       -4.227124000      4.582326000      1.607095000
H       -2.947508000      4.904770000      2.802347000
C       -3.736340000      1.939343000      1.188159000
H       -3.231006000      1.079991000      0.745963000
H       -4.340232000      2.410716000      0.404471000
H       -4.422101000      1.562071000      1.955343000
C       -1.966561000      2.345707000      2.964681000
H       -2.659347000      2.026221000      3.751908000
H       -1.280365000      3.083220000      3.399723000
H       -1.387980000      1.474155000      2.654940000
C       -1.092040000      6.645757000     -1.380508000
C       -2.119463000      7.498186000     -0.625007000
H       -3.134773000      7.099124000     -0.730034000
H       -2.122676000      8.515487000     -1.031118000
H       -1.884045000      7.571248000      0.443236000
C       -1.473229000      6.633185000     -2.873065000
H       -0.745683000      6.080443000     -3.477850000
H       -1.516919000      7.656968000     -3.262874000
H       -2.454257000      6.168431000     -3.020655000
C        0.295031000      7.297210000     -1.210814000
H        1.067234000      6.766556000     -1.780613000
H        0.594743000      7.307587000     -0.155864000
H        0.278701000      8.333245000     -1.568834000
C        2.163802000      2.360225000     -1.261468000
C        2.790639000      3.554484000     -0.766141000
H        2.287828000      4.477142000     -0.513850000
C        4.198763000      3.307674000     -0.719340000
H        4.954499000      4.024000000     -0.423455000
C        4.419986000      1.947796000     -1.095237000
H        5.372586000      1.434437000     -1.116805000
C        3.163079000      1.360118000     -1.404406000
H        2.973521000      0.335030000     -1.679329000
C        2.869234000      0.523969000      2.060523000
C        1.940257000      1.587309000      2.221043000
H        0.870656000      1.498660000      2.081187000
C        2.678439000      2.773956000      2.478233000
H        2.253561000      3.757487000      2.632089000
C        4.070524000      2.453120000      2.446258000
H        4.889582000      3.143732000      2.601534000
C        4.196879000      1.061719000      2.141555000
H        5.115213000      0.504994000      2.021054000
C        2.458548000     -1.659519000     -0.332777000
C        3.152998000     -1.485061000      0.873649000
C        4.399710000     -2.035565000      1.128525000
H        4.842315000     -1.885558000      2.107054000
C        5.036839000     -2.771960000      0.130324000
C        4.329798000     -2.974731000     -1.064927000
H        4.809722000     -3.569655000     -1.832126000
C        3.053071000     -2.473233000     -1.331627000
C        2.311697000     -2.812228000     -2.633373000
C        1.023808000     -3.587438000     -2.286464000
H        0.452865000     -3.796664000     -3.199068000
H        0.373979000     -3.040181000     -1.600657000
H        1.269325000     -4.544007000     -1.811134000
C        1.974679000     -1.535893000     -3.428306000
H        2.891845000     -0.991567000     -3.686436000
H        1.301081000     -0.868923000     -2.888899000
H        1.481441000     -1.806204000     -4.369734000
C        3.149273000     -3.712543000     -3.555215000
H        3.408011000     -4.666101000     -3.080855000
H        4.074171000     -3.221432000     -3.880085000
H        2.569613000     -3.943038000     -4.455702000
C        6.453243000     -3.332531000      0.285868000
C        7.038992000     -3.044807000      1.674169000
H        8.051139000     -3.457820000      1.741683000
H        6.442709000     -3.503382000      2.471932000
H        7.114067000     -1.967710000      1.870691000
C        6.443229000     -4.857887000      0.071832000
H        6.087353000     -5.129535000     -0.927520000
H        5.796146000     -5.351319000      0.805658000
H        7.456288000     -5.262424000      0.181650000
C        7.362165000     -2.670627000     -0.769306000
H        8.387715000     -3.048827000     -0.683000000
H        7.388527000     -1.582332000     -0.633355000
H        7.016836000     -2.873181000     -1.788840000
C       -1.862713000     -0.983592000     -3.269294000
H       -2.190204000     -0.186928000     -3.946971000
H       -7.722690000     -1.074470000     -2.695989000
H       -8.581045000     -2.329173000     -1.743060000
H       -9.250016000     -0.684517000     -1.867532000
H       -1.313126000     -1.737340000     -3.846998000
H       -2.740879000     -1.452473000     -2.807081000
C       -5.363552000     -5.087396000     -0.491375000
C       -4.190381000     -5.238238000      0.500287000
C       -2.851506000     -4.649099000      0.076775000
C       -6.317546000     -3.913961000     -0.197384000
C       -5.962549000     -2.590998000     -0.901506000
C       -6.571638000     -1.421997000     -0.151689000
H       -4.985982000     -5.021046000     -1.520981000
H       -4.489266000     -4.843906000      1.478258000
H       -2.479095000     -5.169376000     -0.810199000
H       -6.348362000     -3.740903000      0.885716000
H       -6.253810000     -2.638155000     -1.954650000
H       -5.950233000     -6.012066000     -0.448616000
H       -3.988434000     -6.305905000      0.661995000
H       -2.098088000     -4.758471000      0.864090000
H       -7.338401000     -4.196901000     -0.483797000
H       -4.885511000     -2.426361000     -0.876067000
O       -2.900962000     -3.275886000     -0.341909000
O       -6.104820000     -1.039038000      0.899968000
Zr      -0.649609000     -0.570015000     -0.394436000
C       -1.630632000     -1.647190000      3.767320000
C       -0.265031000     -1.719532000      3.084823000
C       -0.150640000     -2.727458000      1.948262000
C       -2.814147000     -1.265940000      2.872558000
C       -3.281982000     -2.350480000      1.901037000
C       -2.716733000     -2.260620000      0.512894000
H       -1.842221000     -2.610558000      4.254731000
H        0.004796000     -0.729829000      2.688961000
H       -0.533644000     -3.707198000      2.268426000
H       -2.590794000     -0.354784000      2.310268000
H       -4.360768000     -2.234095000      1.722721000
H       -1.565019000     -0.909334000      4.577433000
H        0.502446000     -1.959995000      3.832404000
H        0.899718000     -2.863357000      1.664480000
H       -3.662911000     -1.011138000      3.516525000
H       -3.115923000     -3.347060000      2.319963000
O       -0.858109000     -2.324300000      0.787668000
O       -2.693265000     -1.123593000     -0.096225000
O        0.873498000      2.111480000     -1.478094000
O        2.484353000     -0.739027000      1.853328000
102
ered  E = -2177.8437252
Fe       0.003200000      2.660803000     -0.042386000
O       -0.999266000     -2.738377000     -1.177204000
O        1.005543000     -2.731861000      1.159134000
O        1.520790000     -0.913504000     -1.252008000
O       -1.498765000     -0.897414000      1.233840000
C       -1.942559000     -2.999124000     -2.174685000
C        2.695593000     -0.570738000     -0.702999000
C        3.946517000     -0.800750000     -1.314686000
C        5.091662000     -0.419285000     -0.602817000
H        6.052458000     -0.591454000     -1.068979000
C        5.071967000      0.155112000      0.674587000
C        3.821514000      0.367963000      1.264026000
H        3.714860000      0.807522000      2.251144000
C        2.680197000      0.026438000      0.565256000
C        4.022954000     -1.467190000     -2.692086000
C        5.466788000     -1.582605000     -3.200689000
H        5.465536000     -2.056084000     -4.189282000
H        6.087386000     -2.201862000     -2.541769000
H        5.944271000     -0.600786000     -3.305406000
C        3.434114000     -2.889466000     -2.599661000
H        2.388966000     -2.865232000     -2.282248000
H        3.999943000     -3.495163000     -1.881704000
H        3.486489000     -3.383466000     -3.578406000
C        3.224564000     -0.639936000     -3.719370000
H        3.304651000     -1.096364000     -4.714087000
H        3.617355000      0.382152000     -3.783062000
H        2.167182000     -0.592629000     -3.450082000
C        6.340522000      0.551317000      1.436356000
C        7.618730000      0.238755000      0.647461000
H        7.714515000     -0.832768000      0.436945000
H        8.495800000      0.540660000      1.231334000
H        7.652196000      0.781764000     -0.304306000
C        6.397774000     -0.219117000      2.769423000
H        5.532250000      0.000789000      3.404117000
H        7.299910000      0.052112000      3.332030000
H        6.416566000     -1.300380000      2.591439000
C        6.308580000      2.065425000      1.720774000
H        5.438237000      2.347496000      2.323641000
H        6.267005000      2.634564000      0.784674000
H        7.207370000      2.373563000      2.269413000
C        1.012758000      1.527149000      1.305042000
C        1.757936000      2.704468000      0.991227000
H        2.735837000      2.738562000      0.533724000
C        0.939020000      3.816727000      1.351907000
H        1.195716000      4.857867000      1.205354000
C       -0.293712000      3.318370000      1.865902000
H       -1.140126000      3.914268000      2.181664000
C       -0.249653000      1.891746000      1.844213000
H       -1.030030000      1.197215000      2.116551000
C       -1.012037000      1.505061000     -1.366834000
C        0.251904000      1.853214000     -1.913566000
H        1.029314000      1.149779000     -2.171684000
C        0.302443000      3.278825000     -1.963905000
H        1.151389000      3.864409000     -2.291924000
C       -0.927652000      3.792974000     -1.459334000
H       -1.179263000      4.838040000     -1.333231000
C       -1.751222000      2.691817000     -1.075804000
H       -2.727709000      2.739316000     -0.616617000
C       -2.677160000     -0.558040000      0.691756000
C       -2.677821000      0.023181000     -0.580191000
C       -3.829762000      0.362089000     -1.272815000
H       -3.727814000      0.786926000     -2.264989000
C       -5.067618000      0.158797000     -0.664534000
C       -5.070112000     -0.403107000      0.623787000
H       -6.031196000     -0.564346000      1.098380000
C       -3.923214000     -0.779606000      1.325091000
C       -3.980795000     -1.429073000      2.711165000
C       -3.389914000     -2.851292000      2.629803000
H       -3.430112000     -3.332483000      3.615420000
H       -2.348549000     -2.829456000      2.300168000
H       -3.962800000     -3.467159000      1.926405000
C       -3.171025000     -0.586926000      3.716937000
H       -3.565501000      0.434999000      3.772919000
H       -2.117499000     -0.540909000      3.432941000
H       -3.236794000     -1.030853000      4.718178000
C       -5.418037000     -1.540568000      3.238688000
H       -6.044303000     -2.170784000      2.596025000
H       -5.896743000     -0.558514000      3.335155000
H       -5.403916000     -1.999849000      4.233663000
C       -6.392828000      0.517698000     -1.343092000
C       -6.182810000      1.117907000     -2.739388000
H       -7.152393000      1.362023000     -3.188221000
H       -5.675588000      0.415358000     -3.411090000
H       -5.595380000      2.042862000     -2.699870000
C       -7.255238000     -0.750105000     -1.488733000
H       -7.479530000     -1.203116000     -0.517078000
H       -6.739562000     -1.501918000     -2.096911000
H       -8.209797000     -0.511109000     -1.974063000
C       -7.142562000      1.552745000     -0.482963000
H       -8.096497000      1.823428000     -0.952551000
H       -6.546914000      2.465446000     -0.367049000
H       -7.361221000      1.167003000      0.518557000
C        1.947771000     -3.000187000      2.155455000
H        2.816936000     -2.336616000      2.053394000
H       -2.296409000     -4.034722000     -2.091059000
H       -2.802897000     -2.322902000     -2.078952000
H       -1.492875000     -2.860293000     -3.167162000
H        1.502805000     -2.849270000      3.148133000
H        2.286886000     -4.041270000      2.076957000
Zr       0.004414000     -1.570935000     -0.012860000
O       -1.406941000      0.190169000     -1.162286000
O        1.402936000      0.206765000      1.126738000
120
1ered  E = -2562.8472498
Fe      -0.285442000     -3.301932000     -0.784258000
O        0.636148000      2.075117000     -1.219408000
O       -1.256040000      1.665084000      1.604276000
O       -1.587745000      0.475059000     -0.960669000
O        1.308089000     -0.238309000      1.346424000
C        0.492191000      1.946434000     -2.606155000
C       -2.778431000      0.121352000     -0.462344000
C       -4.006222000      0.637293000     -0.929118000
C       -5.176689000      0.194391000     -0.296594000
H       -6.121281000      0.581681000     -0.654528000
C       -5.194583000     -0.704049000      0.776617000
C       -3.962272000     -1.182621000      1.237059000
H       -3.887315000     -1.869940000      2.074414000
C       -2.798953000     -0.777745000      0.613545000
C       -4.030301000      1.658374000     -2.071917000
C       -5.455791000      2.103644000     -2.427363000
H       -5.415912000      2.830190000     -3.247502000
H       -5.957340000      2.588178000     -1.581050000
H       -6.075987000      1.263515000     -2.761720000
C       -3.237416000      2.916643000     -1.658968000
H       -2.204580000      2.672543000     -1.401604000
H       -3.704352000      3.394586000     -0.789515000
H       -3.227862000      3.642952000     -2.482553000
C       -3.404880000      1.032004000     -3.333165000
H       -3.402422000      1.755783000     -4.158626000
H       -3.981171000      0.155267000     -3.651944000
H       -2.376209000      0.718470000     -3.146562000
C       -6.485623000     -1.167907000      1.458399000
C       -7.738308000     -0.550577000      0.822909000
H       -7.735521000      0.543162000      0.898849000
H       -8.633246000     -0.915478000      1.340238000
H       -7.833205000     -0.822449000     -0.234984000
C       -6.452625000     -0.764447000      2.944958000
H       -5.602599000     -1.214371000      3.469131000
H       -7.368931000     -1.090689000      3.453233000
H       -6.370657000      0.323628000      3.048844000
C       -6.596832000     -2.700775000      1.346512000
H       -5.749761000     -3.205202000      1.824164000
H       -6.622199000     -3.011348000      0.295412000
H       -7.514108000     -3.057602000      1.831896000
C       -1.237356000     -2.516199000      0.848449000
C       -2.047415000     -3.513029000      0.224264000
H       -3.025512000     -3.357924000     -0.207568000
C       -1.301202000     -4.730536000      0.249961000
H       -1.621249000     -5.672756000     -0.176143000
C       -0.041489000     -4.469640000      0.864827000
H        0.765759000     -5.179544000      0.991306000
C        0.001184000     -3.091910000      1.237650000
H        0.821290000     -2.550903000      1.682832000
C        0.831218000     -1.908963000     -1.759625000
C       -0.449384000     -2.002464000     -2.366595000
H       -1.168802000     -1.198637000     -2.406046000
C       -0.609564000     -3.353872000     -2.797190000
H       -1.497801000     -3.764031000     -3.260031000
C        0.571831000     -4.077183000     -2.459409000
H        0.741132000     -5.134482000     -2.618251000
C        1.473775000     -3.184000000     -1.804592000
H        2.436813000     -3.429362000     -1.381396000
C        2.492115000     -0.564153000      0.811529000
C        2.546775000     -0.813894000     -0.565248000
C        3.720388000     -1.086102000     -1.250524000
H        3.664525000     -1.235687000     -2.322868000
C        4.915560000     -1.177398000     -0.538877000
C        4.855149000     -0.981718000      0.851102000
H        5.780436000     -1.066931000      1.409302000
C        3.690252000     -0.677029000      1.558851000
C        3.687526000     -0.475435000      3.078222000
C        3.272568000      0.970358000      3.409301000
H        3.284985000      1.123460000      4.496393000
H        2.271531000      1.190026000      3.037138000
H        3.967975000      1.686023000      2.954874000
C        2.691123000     -1.454499000      3.730665000
H        2.946241000     -2.492433000      3.483620000
H        1.670330000     -1.254024000      3.398214000
H        2.721063000     -1.349043000      4.822514000
C        5.069704000     -0.729635000      3.696430000
H        5.825001000     -0.030084000      3.318163000
H        5.420608000     -1.752489000      3.512495000
H        5.010676000     -0.590714000      4.782042000
C        6.258480000     -1.482906000     -1.209053000
C        6.118948000     -1.663472000     -2.726312000
H        7.099397000     -1.878624000     -3.166753000
H        5.730810000     -0.758371000     -3.208352000
H        5.453981000     -2.498784000     -2.976262000
C        7.237051000     -0.321260000     -0.951102000
H        7.412671000     -0.169045000      0.119261000
H        6.842332000      0.615305000     -1.361778000
H        8.206823000     -0.522396000     -1.423822000
C        6.840476000     -2.783264000     -0.622495000
H        7.803965000     -3.019761000     -1.091628000
H        6.159406000     -3.624765000     -0.794918000
H        7.005719000     -2.703669000      0.457274000
C       -2.318231000      2.507408000      1.925930000
H       -3.234300000      2.174829000      1.418621000
H       -0.563044000      2.003131000     -2.903677000
H        1.040427000      2.755920000     -3.112839000
H        0.895683000      0.987484000     -2.957533000
H       -2.492151000      2.487155000      3.009943000
H       -2.096812000      3.540730000      1.624831000
C        1.903362000      6.734387000     -0.609944000
C        0.406644000      6.584952000     -0.343355000
C       -0.120117000      5.174077000     -0.541521000
C        2.787912000      5.839702000      0.259060000
C        2.606227000      4.335156000      0.018863000
C        1.391934000      3.698328000      0.632553000
H        2.102750000      6.508961000     -1.668184000
H        0.164106000      6.900492000      0.680045000
H        0.231673000      4.717522000     -1.473146000
H        2.620897000      6.063794000      1.321268000
H        3.456634000      3.765453000      0.401249000
H        2.192256000      7.781827000     -0.457642000
H       -0.152449000      7.246639000     -1.018052000
H       -1.211861000      5.159958000     -0.556927000
H        3.838260000      6.080558000      0.056802000
H        2.544771000      4.111795000     -1.056796000
O        0.201123000      4.286866000      0.548683000
O        1.464486000      2.631224000      1.232951000
Zr      -0.017451000      0.944587000      0.305456000
O        1.321131000     -0.724016000     -1.239010000
O       -1.546566000     -1.192231000      1.070775000
120
TS1ered  E = -2562.8385688 Imaginary frequency =169.43i
Fe       0.336808000     -3.030012000     -1.213593000
O        0.374949000      2.290764000     -1.094498000
O       -1.405176000      1.113959000      2.105129000
O       -1.824699000      0.657236000     -0.756637000
O        1.442899000      0.248285000      1.056321000
C       -0.005144000      2.318377000     -2.438457000
C       -2.849826000     -0.085020000     -0.301951000
C       -4.200692000      0.196189000     -0.589824000
C       -5.170663000     -0.637504000     -0.014092000
H       -6.209557000     -0.429762000     -0.232840000
C       -4.874586000     -1.708548000      0.836874000
C       -3.526762000     -1.958122000      1.116784000
H       -3.217165000     -2.759292000      1.780690000
C       -2.553603000     -1.169360000      0.536123000
C       -4.567491000      1.379254000     -1.492896000
C       -6.084568000      1.513526000     -1.685823000
H       -6.293468000      2.365571000     -2.343364000
H       -6.603951000      1.694177000     -0.736995000
H       -6.519064000      0.622173000     -2.153838000
C       -4.055718000      2.692983000     -0.867272000
H       -2.969971000      2.691064000     -0.754545000
H       -4.502265000      2.850247000      0.121640000
H       -4.333817000      3.544603000     -1.502522000
C       -3.928737000      1.178696000     -2.881245000
H       -4.168794000      2.026781000     -3.535967000
H       -4.312939000      0.266575000     -3.353341000
H       -2.842412000      1.096390000     -2.804974000
C       -5.947551000     -2.601259000      1.468346000
C       -7.368072000     -2.182395000      1.068152000
H       -7.595236000     -1.159575000      1.390940000
H       -8.097469000     -2.849044000      1.542782000
H       -7.519864000     -2.243730000     -0.015915000
C       -5.839124000     -2.525790000      3.003508000
H       -4.859389000     -2.862002000      3.359621000
H       -6.600339000     -3.160614000      3.474527000
H       -5.985456000     -1.497052000      3.352042000
C       -5.727609000     -4.056504000      1.011252000
H       -4.741074000     -4.429714000      1.307982000
H       -5.801450000     -4.135094000     -0.079807000
H       -6.481804000     -4.718920000      1.454788000
C       -0.646322000     -2.569297000      0.503484000
C       -1.267785000     -3.677674000     -0.150051000
H       -2.278995000     -3.709079000     -0.528885000
C       -0.281945000     -4.707967000     -0.244093000
H       -0.422169000     -5.669324000     -0.721294000
C        0.928553000     -4.222351000      0.330975000
H        1.872906000     -4.749411000      0.371629000
C        0.703062000     -2.894545000      0.803781000
H        1.418746000     -2.234405000      1.267555000
C        1.291011000     -1.470946000     -2.119724000
C       -0.069285000     -1.531406000     -2.537878000
H       -0.812284000     -0.768586000     -2.342876000
C       -0.272126000     -2.808641000     -3.141912000
H       -1.213398000     -3.181572000     -3.524617000
C        0.956568000     -3.530196000     -3.084359000
H        1.115011000     -4.547079000     -3.420359000
C        1.933220000     -2.706682000     -2.444040000
H        2.946094000     -2.988933000     -2.197837000
C        2.660048000     -0.140332000      0.663742000
C        2.880171000     -0.473482000     -0.680637000
C        4.130832000     -0.863117000     -1.145154000
H        4.240820000     -1.053353000     -2.206455000
C        5.195933000     -1.001499000     -0.255246000
C        4.958951000     -0.684911000      1.090364000
H        5.782726000     -0.787842000      1.787201000
C        3.730109000     -0.241574000      1.583214000
C        3.527658000      0.138821000      3.055695000
C        3.161424000      1.634752000      3.147695000
H        3.018063000      1.923945000      4.196598000
H        2.239848000      1.860294000      2.606618000
H        3.967769000      2.251953000      2.732188000
C        2.408605000     -0.716937000      3.683817000
H        2.656878000     -1.783422000      3.617964000
H        1.448838000     -0.552906000      3.190303000
H        2.294342000     -0.462631000      4.745093000
C        4.800195000     -0.082412000      3.886943000
H        5.638250000      0.528311000      3.529782000
H        5.111617000     -1.134076000      3.885972000
H        4.606321000      0.202482000      4.927445000
C        6.578391000     -1.502791000     -0.685703000
C        6.657396000     -1.763275000     -2.195612000
H        7.660273000     -2.119401000     -2.458789000
H        6.465687000     -0.852530000     -2.775396000
H        5.941845000     -2.531205000     -2.513524000
C        7.652202000     -0.460236000     -0.321515000
H        7.680733000     -0.264339000      0.755672000
H        7.457789000      0.491229000     -0.829891000
H        8.647077000     -0.813458000     -0.621373000
C        6.879716000     -2.825775000      0.046066000
H        7.864657000     -3.212638000     -0.245413000
H        6.126525000     -3.583770000     -0.199475000
H        6.879134000     -2.696074000      1.133740000
C       -2.479122000      1.843633000      2.623671000
H       -3.414783000      1.527210000      2.140594000
H       -1.042855000      2.664264000     -2.552453000
H        0.660360000      2.993077000     -3.000546000
H        0.077116000      1.321786000     -2.887826000
H       -2.564586000      1.664333000      3.703395000
H       -2.337004000      2.920562000      2.453194000
C        1.169165000      6.983224000     -0.594856000
C       -0.338373000      6.871690000     -0.833434000
C       -0.793082000      5.527339000     -1.384439000
C        1.753042000      5.921423000      0.340807000
C        1.587109000      4.485246000     -0.187185000
C        0.220665000      3.929309000      0.117151000
H        1.686099000      6.916926000     -1.563839000
H       -0.891785000      7.056630000      0.096640000
H       -0.152459000      5.176888000     -2.201285000
H        1.306079000      6.000932000      1.340692000
H        2.293580000      3.800415000      0.285269000
H        1.392405000      7.980411000     -0.195220000
H       -0.649216000      7.648397000     -1.544568000
H       -1.817275000      5.582636000     -1.759158000
H        2.824982000      6.113618000      0.466651000
H        1.774285000      4.450135000     -1.265242000
O       -0.870700000      4.524637000     -0.354935000
O        0.033180000      3.205430000      1.139999000
Zr      -0.273001000      1.118694000      0.519475000
O        1.800289000     -0.338378000     -1.539719000
O       -1.197818000     -1.344948000      0.816760000
120
TS2ered  E = -2562.8374133 Imaginary frequency =183.06i
Fe       0.515968000     -2.458230000     -1.656662000
O        2.019976000      3.542070000      0.796268000
O       -1.450109000      1.068390000      2.244736000
O       -2.014153000      0.899147000     -0.595227000
O        1.366819000      0.414890000      1.014264000
C        2.966792000      3.702673000     -0.257747000
C       -2.933363000      0.006113000     -0.180813000
C       -4.326257000      0.171446000     -0.339597000
C       -5.162198000     -0.825353000      0.183924000
H       -6.229877000     -0.702040000      0.061235000
C       -4.700597000     -1.958234000      0.863617000
C       -3.317578000     -2.097037000      1.015756000
H       -2.877574000     -2.941916000      1.536467000
C       -2.476603000     -1.140158000      0.484251000
C       -4.881976000      1.399402000     -1.066525000
C       -6.415911000      1.404184000     -1.128695000
H       -6.753729000      2.301058000     -1.661169000
H       -6.867008000      1.423798000     -0.129353000
H       -6.808035000      0.534060000     -1.668450000
C       -4.445360000      2.680244000     -0.326834000
H       -3.360187000      2.733372000     -0.225873000
H       -4.881405000      2.708040000      0.678881000
H       -4.786805000      3.570492000     -0.870450000
C       -4.354491000      1.399422000     -2.514977000
H       -4.672980000      2.308822000     -3.040540000
H       -4.749400000      0.534418000     -3.061203000
H       -3.264453000      1.348357000     -2.541694000
C       -5.629879000     -3.032482000      1.436708000
C       -7.110822000     -2.718442000      1.188616000
H       -7.409724000     -1.774721000      1.659766000
H       -7.733598000     -3.513262000      1.615257000
H       -7.339767000     -2.657262000      0.118178000
C       -5.409663000     -3.142095000      2.957682000
H       -4.376806000     -3.413909000      3.200812000
H       -6.065901000     -3.909805000      3.386845000
H       -5.628419000     -2.187972000      3.450658000
C       -5.306653000     -4.385970000      0.774328000
H       -4.268790000     -4.687838000      0.953685000
H       -5.457206000     -4.332093000     -0.310286000
H       -5.956972000     -5.175313000      1.172109000
C       -0.479467000     -2.342344000      0.112028000
C       -1.065298000     -3.334096000     -0.733294000
H       -2.077156000     -3.329544000     -1.111825000
C       -0.048252000     -4.299780000     -1.004512000
H       -0.157420000     -5.162845000     -1.648524000
C        1.146121000     -3.887008000     -0.344928000
H        2.107146000     -4.382201000     -0.393859000
C        0.878512000     -2.675437000      0.359282000
H        1.575275000     -2.096933000      0.943224000
C        1.461996000     -0.767658000     -2.315147000
C        0.089491000     -0.759554000     -2.701968000
H       -0.654717000     -0.044161000     -2.374688000
C       -0.133884000     -1.917990000     -3.504957000
H       -1.086225000     -2.222795000     -3.919367000
C        1.092787000     -2.640002000     -3.597612000
H        1.236775000     -3.588390000     -4.099613000
C        2.087925000     -1.933495000     -2.855969000
H        3.106739000     -2.250198000     -2.687290000
C        2.616537000      0.079637000      0.695999000
C        2.979158000     -0.048464000     -0.653876000
C        4.259336000     -0.428747000     -1.038811000
H        4.476625000     -0.469755000     -2.099973000
C        5.213738000     -0.754657000     -0.075252000
C        4.843283000     -0.615372000      1.270255000
H        5.582648000     -0.856714000      2.025194000
C        3.581732000     -0.192510000      1.695802000
C        3.237089000     -0.021714000      3.181783000
C        2.884850000      1.454947000      3.452988000
H        2.633699000      1.591684000      4.512602000
H        2.036451000      1.790223000      2.854694000
H        3.739214000      2.102194000      3.219576000
C        2.049526000     -0.925451000      3.572613000
H        2.286384000     -1.979775000      3.382698000
H        1.142925000     -0.668007000      3.022254000
H        1.837806000     -0.816975000      4.643770000
C        4.417708000     -0.395639000      4.090792000
H        5.298030000      0.231144000      3.902671000
H        4.708311000     -1.447307000      3.975779000
H        4.127556000     -0.247489000      5.137290000
C        6.604657000     -1.290908000     -0.430423000
C        6.833343000     -1.353302000     -1.946212000
H        7.835656000     -1.746030000     -2.154841000
H        6.762059000     -0.361754000     -2.409697000
H        6.111584000     -2.016799000     -2.438236000
C        7.693437000     -0.391610000      0.184250000
H        7.610270000     -0.339474000      1.275033000
H        7.620796000      0.630192000     -0.206815000
H        8.691751000     -0.780512000     -0.054648000
C        6.741221000     -2.720119000      0.133369000
H        7.724495000     -3.141278000     -0.113790000
H        5.970357000     -3.376637000     -0.287767000
H        6.633369000     -2.737281000      1.223222000
C       -2.541709000      1.593626000      2.939109000
H       -3.478029000      1.301495000      2.442585000
H        2.665233000      3.077593000     -1.101832000
H        3.077751000      4.750215000     -0.559218000
H        3.910100000      3.337210000      0.148605000
H       -2.553009000      1.205330000      3.965710000
H       -2.486539000      2.690886000      2.979513000
C       -1.372611000      5.033202000     -1.952671000
C       -1.260571000      3.596320000     -2.465343000
C        0.078481000      2.913337000     -2.221904000
C       -1.122430000      5.246925000     -0.454055000
C        0.349320000      5.150401000     -0.024479000
C        0.730867000      3.848678000      0.626174000
H       -0.687345000      5.680931000     -2.521640000
H       -2.027352000      2.973828000     -1.995708000
H        0.904451000      3.566326000     -2.551499000
H       -1.713395000      4.538226000      0.137359000
H        0.573802000      5.900777000      0.748303000
H       -2.385062000      5.393840000     -2.180250000
H       -1.464929000      3.591412000     -3.545437000
H        0.150507000      1.995698000     -2.819797000
H       -1.488523000      6.246159000     -0.189025000
H        1.015593000      5.365975000     -0.864651000
O        0.269123000      2.586296000     -0.869360000
O       -0.048430000      3.289667000      1.457300000
Zr      -0.385261000      1.274935000      0.633481000
O       -1.089706000     -1.219716000      0.638867000
O        2.013511000      0.262033000     -1.599013000
138
5ered  E = -2947.8645339 
Fe      -1.460493000      2.379804000     -2.151905000
O       -2.837303000     -3.313559000      1.790894000
O        1.211345000     -0.832959000      2.525320000
O        1.776336000      0.333189000     -0.094933000
O       -1.186246000     -0.302769000      0.847098000
C       -4.172531000     -3.375810000      1.278070000
C        2.284823000      1.539249000      0.174310000
C        3.675260000      1.808539000      0.135930000
C        4.110392000      3.110328000      0.415605000
H        5.173009000      3.307591000      0.380260000
C        3.253226000      4.164814000      0.740000000
C        1.887366000      3.880208000      0.773879000
H        1.151590000      4.641567000      1.016629000
C        1.419646000      2.609611000      0.478155000
C        4.680199000      0.699181000     -0.197611000
C        6.123491000      1.218326000     -0.289579000
H        6.790731000      0.385420000     -0.544175000
H        6.474758000      1.638472000      0.660069000
H        6.235734000      1.981693000     -1.068567000
C        4.643048000     -0.358180000      0.921394000
H        3.647920000     -0.784457000      1.038773000
H        4.932250000      0.091857000      1.878040000
H        5.345365000     -1.174726000      0.706457000
C        4.333641000      0.074612000     -1.563516000
H        5.085481000     -0.678765000     -1.833509000
H        4.340620000      0.846638000     -2.342225000
H        3.350997000     -0.397672000     -1.548788000
C        3.741631000      5.584616000      1.040725000
C        5.269575000      5.705027000      0.970154000
H        5.761480000      5.049617000      1.698598000
H        5.570908000      6.735164000      1.193932000
H        5.650833000      5.457919000     -0.027720000
C        3.292862000      5.993987000      2.456362000
H        2.202528000      5.974328000      2.557855000
H        3.631673000      7.011806000      2.688815000
H        3.709824000      5.312536000      3.206735000
C        3.134356000      6.556866000      0.010788000
H        2.039318000      6.545420000      0.040848000
H        3.443660000      6.285737000     -1.005545000
H        3.464262000      7.585151000      0.207371000
C       -0.746302000      3.021551000     -0.325160000
C       -0.386966000      3.925528000     -1.372041000
H        0.620680000      4.181139000     -1.667476000
C       -1.600231000      4.393299000     -1.966626000
H       -1.668049000      5.070156000     -2.808950000
C       -2.691538000      3.758374000     -1.304498000
H       -3.740168000      3.868572000     -1.549117000
C       -2.164230000      2.904707000     -0.289767000
H       -2.727017000      2.266544000      0.372849000
C       -1.748343000      0.376688000     -2.467599000
C       -0.384606000      0.727296000     -2.685784000
H        0.455817000      0.358842000     -2.114379000
C       -0.362677000      1.708427000     -3.721096000
H        0.519820000      2.216560000     -4.088710000
C       -1.707657000      1.967110000     -4.126455000
H       -2.021451000      2.700003000     -4.859224000
C       -2.573809000      1.141606000     -3.348684000
H       -3.654334000      1.123516000     -3.382924000
C       -2.493937000     -0.213768000      0.674739000
C       -3.027702000     -0.373100000     -0.618921000
C       -4.392150000     -0.308660000     -0.875683000
H       -4.717652000     -0.472859000     -1.896621000
C       -5.287662000     -0.042495000      0.159086000
C       -4.746831000      0.150255000      1.439934000
H       -5.436373000      0.369924000      2.246365000
C       -3.384531000      0.081850000      1.743987000
C       -2.865971000      0.368382000      3.162944000
C       -2.166791000     -0.870004000      3.751941000
H       -1.826309000     -0.644844000      4.771038000
H       -1.296271000     -1.166159000      3.167844000
H       -2.851653000     -1.722620000      3.799701000
C       -1.872251000      1.545900000      3.127356000
H       -2.357624000      2.457619000      2.758887000
H       -1.014654000      1.332795000      2.489463000
H       -1.505126000      1.747094000      4.141864000
C       -4.005977000      0.753150000      4.118909000
H       -4.733302000     -0.058820000      4.245528000
H       -4.540119000      1.651257000      3.785183000
H       -3.585271000      0.969979000      5.107347000
C       -6.802568000      0.033915000     -0.048818000
C       -7.196015000     -0.171309000     -1.517413000
H       -8.284867000     -0.103987000     -1.624476000
H       -6.888028000     -1.156656000     -1.887217000
H       -6.750936000      0.593490000     -2.164880000
C       -7.487128000     -1.061962000      0.790649000
H       -7.266148000     -0.950607000      1.857753000
H       -7.146602000     -2.056998000      0.478909000
H       -8.576877000     -1.021539000      0.667667000
C       -7.315845000      1.416703000      0.395805000
H       -8.400697000      1.490795000      0.247675000
H       -6.834166000      2.211713000     -0.184869000
H       -7.110314000      1.606514000      1.454481000
C        2.069429000     -1.039475000      3.592670000
H        2.724808000     -0.167474000      3.737599000
H       -4.324235000     -2.623450000      0.500035000
H       -4.406253000     -4.379966000      0.908305000
H       -4.812083000     -3.137684000      2.127770000
H        1.498840000     -1.197309000      4.520234000
H        2.706022000     -1.923104000      3.425335000
C       -0.492774000     -4.733809000     -2.334617000
C        0.771381000     -3.927130000     -2.649254000
C        0.691726000     -2.418595000     -2.408763000
C       -0.872852000     -4.745131000     -0.844956000
C       -1.906366000     -3.666928000     -0.474786000
C       -1.789212000     -3.300674000      0.978299000
H       -1.331414000     -4.352658000     -2.934835000
H        1.598741000     -4.332443000     -2.050331000
H       -0.142542000     -2.008024000     -3.001900000
H        0.026494000     -4.581677000     -0.242966000
H       -2.913490000     -3.984227000     -0.752986000
H       -0.327783000     -5.766273000     -2.670524000
H        1.039904000     -4.082719000     -3.704605000
H        1.614272000     -1.953132000     -2.796630000
H       -1.275961000     -5.725936000     -0.560532000
H       -1.681297000     -2.747265000     -1.026754000
O        0.522026000     -2.075436000     -1.079198000
O       -0.704197000     -2.998574000      1.474348000
Zr       0.622368000     -1.147357000      0.676911000
C        5.976992000     -4.772282000     -0.309671000
C        5.733280000     -3.618520000     -1.282353000
C        4.301472000     -3.506316000     -1.780701000
C        5.127000000     -4.721913000      0.959981000
C        3.610021000     -4.783932000      0.700923000
C        3.031808000     -3.456491000      0.288836000
H        5.781533000     -5.722765000     -0.828255000
H        6.013695000     -2.660698000     -0.828471000
H        3.894326000     -4.481710000     -2.074678000
H        5.356919000     -3.816533000      1.537151000
H        3.072603000     -5.072957000      1.606246000
H        7.037564000     -4.786449000     -0.030200000
H        6.375598000     -3.747158000     -2.163134000
H        4.238822000     -2.842219000     -2.643789000
H        5.391593000     -5.571960000      1.599203000
H        3.388944000     -5.534791000     -0.070630000
O        3.410422000     -2.879045000     -0.838452000
O        2.232262000     -2.870282000      1.008511000
O       -2.145381000     -0.653547000     -1.645838000
O        0.066263000      2.345675000      0.532548000
138
TS3ered  E = -2947.8538018 Imaginary frequency = 207.89i
Fe       0.421374000     -2.980968000     -1.828932000
O        3.506064000      3.204202000      1.773776000
O       -0.822526000      1.066942000      2.753143000
O       -1.872661000      0.148189000      0.045037000
O        1.145106000      0.036067000      0.783901000
C        4.862734000      3.061040000      1.342393000
C       -2.751459000     -0.849018000      0.236802000
C       -4.137791000     -0.704711000     -0.012261000
C       -4.973775000     -1.792129000      0.275255000
H       -6.032139000     -1.677111000      0.087856000
C       -4.524540000     -3.006553000      0.799036000
C       -3.151153000     -3.134823000      1.007329000
H       -2.715434000     -4.051415000      1.394069000
C       -2.286840000     -2.098008000      0.692714000
C       -4.723604000      0.605755000     -0.555361000
C       -6.207054000      0.468159000     -0.934915000
H       -6.558245000      1.418583000     -1.353954000
H       -6.840189000      0.244757000     -0.068340000
H       -6.367449000     -0.309320000     -1.691843000
C       -4.618611000      1.687488000      0.534373000
H       -3.586245000      1.864494000      0.832800000
H       -5.194249000      1.388531000      1.418896000
H       -5.020364000      2.640114000      0.166204000
C       -3.972299000      1.041539000     -1.827955000
H       -4.421937000      1.958129000     -2.230811000
H       -4.037778000      0.262874000     -2.597944000
H       -2.922346000      1.242055000     -1.621072000
C       -5.454478000     -4.178888000      1.123808000
C       -6.927118000     -3.853102000      0.842373000
H       -7.275765000     -3.004600000      1.442721000
H       -7.552314000     -4.717656000      1.094621000
H       -7.097015000     -3.619296000     -0.215231000
C       -5.318832000     -4.542459000      2.614537000
H       -4.293673000     -4.831078000      2.870280000
H       -5.975728000     -5.384795000      2.866605000
H       -5.593345000     -3.690693000      3.247242000
C       -5.056784000     -5.393497000      0.262682000
H       -4.023026000     -5.703117000      0.452143000
H       -5.145633000     -5.156636000     -0.804229000
H       -5.707208000     -6.250705000      0.478871000
C       -0.326905000     -3.210629000      0.076658000
C       -0.926397000     -4.136033000     -0.835769000
H       -1.975173000     -4.192006000     -1.088863000
C        0.123304000     -4.935812000     -1.385265000
H       -0.001670000     -5.709175000     -2.132572000
C        1.357706000     -4.488479000     -0.831470000
H        2.343545000     -4.861549000     -1.077221000
C        1.080889000     -3.418050000      0.069891000
H        1.803706000     -2.847301000      0.628844000
C        1.177985000     -1.181400000     -2.420546000
C       -0.244781000     -1.179781000     -2.513132000
H       -0.911115000     -0.549579000     -1.939724000
C       -0.608408000     -2.228377000     -3.409561000
H       -1.620606000     -2.523743000     -3.654415000
C        0.584650000     -2.875319000     -3.853795000
H        0.634236000     -3.740946000     -4.502266000
C        1.699475000     -2.226673000     -3.242777000
H        2.741309000     -2.497916000     -3.341983000
C        2.356411000     -0.453189000      0.565470000
C        2.777050000     -0.601380000     -0.770483000
C        4.052678000     -1.025126000     -1.109081000
H        4.307604000     -1.062365000     -2.161974000
C        4.959435000     -1.375707000     -0.108715000
C        4.514111000     -1.288495000      1.217914000
H        5.203808000     -1.589828000      1.997195000
C        3.240198000     -0.854043000      1.603441000
C        2.808066000     -0.876629000      3.080467000
C        2.545810000      0.547408000      3.597893000
H        2.322783000      0.514453000      4.671963000
H        1.694222000      1.010201000      3.102826000
H        3.422381000      1.188859000      3.455402000
C        1.529053000     -1.721498000      3.242477000
H        1.714397000     -2.767292000      2.971021000
H        0.707621000     -1.347434000      2.630746000
H        1.206500000     -1.700065000      4.290978000
C        3.887888000     -1.500432000      3.979297000
H        4.812783000     -0.910059000      3.989834000
H        4.132080000     -2.526653000      3.679323000
H        3.515604000     -1.538760000      5.009269000
C        6.383460000     -1.854356000     -0.405707000
C        6.680549000     -1.887137000     -1.910544000
H        7.707153000     -2.232213000     -2.079826000
H        6.585753000     -0.893734000     -2.365362000
H        6.009415000     -2.573696000     -2.440266000
C        7.393577000     -0.902364000      0.263359000
H        7.257377000     -0.865576000      1.349628000
H        7.279637000      0.117225000     -0.124947000
H        8.422511000     -1.229297000      0.066477000
C        6.573152000     -3.278369000      0.151716000
H        7.587368000     -3.642008000     -0.057023000
H        5.858236000     -3.970749000     -0.307676000
H        6.422004000     -3.314358000      1.235761000
C       -1.345901000      1.693913000      3.884670000
H       -2.188241000      1.109185000      4.279588000
H        5.103024000      2.003521000      1.188344000
H        5.061458000      3.635968000      0.432503000
H        5.465703000      3.457414000      2.160154000
H       -0.573447000      1.764121000      4.663919000
H       -1.699978000      2.704690000      3.640446000
C        2.144741000      3.451263000     -2.760964000
C        0.625731000      3.464368000     -2.981118000
C       -0.204477000      2.434201000     -2.213896000
C        2.602848000      3.801312000     -1.333181000
C        2.747835000      2.532277000     -0.470105000
C        2.506303000      2.814322000      0.984118000
H        2.542822000      2.465473000     -3.039121000
H        0.246655000      4.472584000     -2.762042000
H        0.187698000      1.433387000     -2.429583000
H        1.876659000      4.478715000     -0.874876000
H        3.713060000      2.052539000     -0.646363000
H        2.586900000      4.170968000     -3.462338000
H        0.433720000      3.295445000     -4.050454000
H       -1.241215000      2.457758000     -2.585374000
H        3.559635000      4.338183000     -1.360053000
H        1.984027000      1.826697000     -0.778070000
O       -0.204642000      2.641905000     -0.822040000
O        1.389624000      2.773050000      1.493760000
Zr      -0.431216000      1.274807000      0.866263000
C       -2.353443000      6.932626000     -0.462801000
C       -3.365479000      6.025370000     -1.166916000
C       -2.767754000      4.767520000     -1.784801000
C       -1.533205000      6.252852000      0.637381000
C       -0.674626000      5.087592000      0.117309000
C       -1.486700000      3.816999000      0.033596000
H       -1.659401000      7.336925000     -1.215213000
H       -4.150229000      5.708039000     -0.467855000
H       -1.851379000      4.982294000     -2.347506000
H       -2.187368000      5.891517000      1.441424000
H        0.143050000      4.857877000      0.802436000
H       -2.883985000      7.795345000     -0.040188000
H       -3.862546000      6.592665000     -1.965082000
H       -3.476510000      4.296539000     -2.470048000
H       -0.867090000      6.996790000      1.090625000
H       -0.239244000      5.343411000     -0.851676000
O       -2.532200000      3.754679000     -0.799959000
O       -1.599964000      3.109660000      1.087954000
O        1.891909000     -0.206251000     -1.759502000
O       -0.924912000     -2.268939000      0.863810000
138
TS4ered  E = -2947.831891 Imaginary frequency =199.55i
Fe       3.764538000      1.563593000      0.250863000
O       -8.758711000     -0.844373000      0.427994000
O       -0.978667000     -0.074372000     -2.348261000
O       -0.441021000      1.498043000      0.576773000
O        1.167887000     -1.188565000     -0.634716000
C       -9.497118000     -0.681704000     -0.778774000
C       -0.294286000      2.783612000      0.197328000
C       -0.961909000      3.853116000      0.828167000
C       -0.749573000      5.139782000      0.313635000
H       -1.253558000      5.964916000      0.797943000
C        0.054215000      5.412936000     -0.796908000
C        0.701001000      4.332142000     -1.403804000
H        1.329708000      4.461208000     -2.279164000
C        0.558874000      3.058161000     -0.882899000
C       -1.924671000      3.600994000      1.993334000
C       -2.443383000      4.905812000      2.616339000
H       -3.106628000      4.665365000      3.455399000
H       -3.024339000      5.503018000      1.903873000
H       -1.626959000      5.526481000      3.005049000
C       -3.140790000      2.821380000      1.454622000
H       -2.847639000      1.895796000      0.955737000
H       -3.688747000      3.434010000      0.728450000
H       -3.827392000      2.568448000      2.272895000
C       -1.220035000      2.811911000      3.114917000
H       -1.921251000      2.618053000      3.936376000
H       -0.377372000      3.387619000      3.516643000
H       -0.837596000      1.854270000      2.759612000
C        0.250960000      6.822816000     -1.362334000
C       -0.519557000      7.884928000     -0.567213000
H       -1.599985000      7.700021000     -0.584419000
H       -0.346095000      8.873975000     -1.006893000
H       -0.193397000      7.925624000      0.478701000
C       -0.241624000      6.861795000     -2.821416000
H        0.305614000      6.154557000     -3.453987000
H       -0.105407000      7.864316000     -3.246516000
H       -1.305794000      6.605822000     -2.877774000
C        1.748870000      7.182377000     -1.318106000
H        2.350605000      6.487983000     -1.915069000
H        2.124067000      7.152790000     -0.288374000
H        1.915671000      8.191700000     -1.715073000
C        2.577395000      1.956527000     -1.372622000
C        3.473407000      3.041457000     -1.115681000
H        3.202510000      4.051406000     -0.845889000
C        4.800371000      2.519065000     -1.207902000
H        5.708857000      3.079078000     -1.025848000
C        4.712917000      1.127567000     -1.502773000
H        5.543238000      0.438754000     -1.589245000
C        3.334931000      0.777365000     -1.606893000
H        2.920178000     -0.196463000     -1.803739000
C        3.168602000      0.266060000      1.734362000
C        2.584026000      1.547276000      1.930402000
H        1.522511000      1.747326000      1.934765000
C        3.652199000      2.484536000      2.059547000
H        3.540200000      3.554650000      2.177518000
C        4.885399000      1.778186000      1.927644000
H        5.874662000      2.218267000      1.931377000
C        4.590332000      0.396196000      1.716135000
H        5.301160000     -0.397011000      1.532762000
C        2.115563000     -2.073838000     -0.332169000
C        2.830573000     -1.895735000      0.862137000
C        3.844467000     -2.759049000      1.253763000
H        4.323867000     -2.572874000      2.208153000
C        4.206266000     -3.826767000      0.432262000
C        3.480293000     -4.001446000     -0.754802000
H        3.747228000     -4.839223000     -1.388106000
C        2.431600000     -3.173701000     -1.164853000
C        1.620262000     -3.464993000     -2.435142000
C        0.176112000     -3.829886000     -2.032561000
H       -0.437083000     -3.991172000     -2.928746000
H       -0.297305000     -3.051321000     -1.431473000
H        0.166263000     -4.753338000     -1.440732000
C        1.614737000     -2.250190000     -3.384506000
H        2.640243000     -1.955713000     -3.637881000
H        1.101830000     -1.388332000     -2.955954000
H        1.102845000     -2.513787000     -4.318990000
C        2.192794000     -4.654839000     -3.221488000
H        2.180551000     -5.582856000     -2.637751000
H        3.220865000     -4.466667000     -3.553392000
H        1.582390000     -4.824273000     -4.115985000
C        5.338878000     -4.797102000      0.781902000
C        6.008988000     -4.447207000      2.117022000
H        6.815974000     -5.159158000      2.325358000
H        5.300764000     -4.496419000      2.952492000
H        6.450382000     -3.443595000      2.098309000
C        4.779968000     -6.229013000      0.885643000
H        4.327882000     -6.557971000     -0.056234000
H        4.011435000     -6.289464000      1.664817000
H        5.580237000     -6.936681000      1.136644000
C        6.412327000     -4.744011000     -0.322227000
H        7.236413000     -5.430817000     -0.090948000
H        6.824026000     -3.732200000     -0.413645000
H        6.005100000     -5.027796000     -1.298590000
C       -1.929474000     -0.549512000     -3.259939000
H       -2.110015000      0.210491000     -4.031086000
H       -9.167048000      0.203526000     -1.334791000
H       -9.436095000     -1.565609000     -1.422864000
H      -10.533904000     -0.538941000     -0.469126000
H       -1.560653000     -1.462269000     -3.748763000
H       -2.875353000     -0.777978000     -2.750135000
C       -5.761259000     -3.721095000     -1.430607000
C       -5.119471000     -3.942111000     -0.044727000
C       -3.614265000     -3.730517000     -0.075000000
C       -7.044539000     -2.887972000     -1.385666000
C       -6.777250000     -1.425705000     -0.921803000
C       -7.440391000     -1.140753000      0.407734000
H       -5.047604000     -3.205751000     -2.085943000
H       -5.546995000     -3.251579000      0.692091000
H       -3.135002000     -4.353454000     -0.836907000
H       -7.771095000     -3.373768000     -0.720450000
H       -7.102136000     -0.714756000     -1.687481000
H       -5.971438000     -4.687838000     -1.904697000
H       -5.330480000     -4.954403000      0.322205000
H       -3.136537000     -3.954400000      0.882498000
H       -7.502976000     -2.877198000     -2.381540000
H       -5.705574000     -1.266319000     -0.777088000
O       -3.332562000     -2.382443000     -0.476119000
O       -6.864319000     -1.225415000      1.469998000
Zr      -0.559618000     -0.223466000     -0.456772000
C       -1.799387000     -1.245559000      3.695764000
C       -0.463199000     -1.582065000      3.032378000
C       -0.557546000     -2.506693000      1.826903000
C       -2.845399000     -0.556103000      2.810101000
C       -3.562055000     -1.462691000      1.802743000
C       -3.002349000     -1.425141000      0.407095000
H       -2.236538000     -2.162179000      4.121415000
H        0.044260000     -0.662353000      2.712167000
H       -1.147901000     -3.402704000      2.076120000
H       -2.389257000      0.283293000      2.278974000
H       -4.607061000     -1.147487000      1.677382000
H       -1.594246000     -0.585773000      4.549133000
H        0.201428000     -2.047076000      3.773074000
H        0.440804000     -2.848188000      1.529398000
H       -3.608666000     -0.118075000      3.463491000
H       -3.606565000     -2.489235000      2.177903000
O       -1.159263000     -1.871316000      0.717308000
O       -2.739284000     -0.310646000     -0.154862000
O        1.202394000      1.966190000     -1.447843000
O        2.411284000     -0.872935000      1.691808000
102
fox  E = -6825.0978382
Fe       0.422745000     -2.457608000     -0.833177000
O       -0.300327000      3.699117000     -1.604918000
O       -1.030941000      3.081757000      1.359147000
O       -1.793970000      1.114176000     -0.817215000
O        1.673888000      2.117148000      0.326117000
C       -0.479572000      4.799308000     -2.452448000
C       -2.720067000      0.403441000     -0.163591000
C       -4.041031000      0.293682000     -0.659936000
C       -4.929040000     -0.523177000      0.049077000
H       -5.935855000     -0.618388000     -0.333518000
C       -4.611026000     -1.209622000      1.228918000
C       -3.317718000     -1.046078000      1.725243000
H       -3.018311000     -1.515971000      2.658084000
C       -2.390060000     -0.275769000      1.028549000
C       -4.486156000      1.080953000     -1.902659000
C       -5.956739000      0.809946000     -2.255251000
H       -6.229503000      1.396506000     -3.138962000
H       -6.636309000      1.104915000     -1.447550000
H       -6.136520000     -0.244960000     -2.494996000
C       -4.339489000      2.591649000     -1.625630000
H       -3.299348000      2.866589000     -1.435024000
H       -4.942066000      2.887413000     -0.759401000
H       -4.688050000      3.165445000     -2.492654000
C       -3.635941000      0.697683000     -3.130208000
H       -4.021823000      1.202459000     -4.023724000
H       -3.680533000     -0.383192000     -3.314915000
H       -2.593054000      0.997058000     -3.003748000
C       -5.609162000     -2.096907000      1.979621000
C       -6.973109000     -2.158798000      1.280255000
H       -7.446964000     -1.172158000      1.221570000
H       -7.645982000     -2.811366000      1.846047000
H       -6.895111000     -2.566958000      0.265971000
C       -5.818036000     -1.542879000      3.401747000
H       -4.885423000     -1.523854000      3.976211000
H       -6.531801000     -2.166921000      3.951647000
H       -6.212790000     -0.521331000      3.367794000
C       -5.043559000     -3.528437000      2.062878000
H       -4.089794000     -3.559789000      2.603450000
H       -4.882946000     -3.943073000      1.059785000
H       -5.742139000     -4.186230000      2.593109000
C        0.096307000     -1.735244000      1.162285000
C       -0.628148000     -2.938117000      0.881758000
H       -1.706044000     -3.034868000      0.904798000
C        0.318100000     -3.956769000      0.559095000
H        0.082318000     -4.980340000      0.295728000
C        1.619602000     -3.370452000      0.596579000
H        2.553403000     -3.861568000      0.354892000
C        1.481142000     -2.004359000      0.968965000
H        2.283188000     -1.281997000      1.045874000
C        0.741629000     -1.076774000     -2.359658000
C       -0.654808000     -1.362514000     -2.305626000
H       -1.415268000     -0.639530000     -2.046288000
C       -0.833729000     -2.750937000     -2.525907000
H       -1.777342000     -3.279540000     -2.475589000
C        0.445820000     -3.339220000     -2.733921000
H        0.645068000     -4.391643000     -2.893426000
C        1.426352000     -2.310847000     -2.630002000
H        2.494023000     -2.442633000     -2.729904000
C        2.662969000      1.235303000      0.234052000
C        2.797839000      0.448131000     -0.925600000
C        3.839501000     -0.464150000     -1.092374000
H        3.938990000     -0.985465000     -2.036054000
C        4.741680000     -0.690630000     -0.057953000
C        4.589883000      0.089365000      1.102921000
H        5.303738000     -0.062180000      1.903524000
C        3.602162000      1.058145000      1.285932000
C        3.526913000      1.911355000      2.559103000
C        3.703420000      3.396500000      2.183864000
H        3.653044000      4.016779000      3.086666000
H        2.924250000      3.729373000      1.494428000
H        4.678598000      3.563316000      1.712819000
C        2.169368000      1.709690000      3.260589000
H        1.998611000      0.648972000      3.485944000
H        1.342104000      2.078089000      2.651281000
H        2.157549000      2.255979000      4.211085000
C        4.629296000      1.541564000      3.562225000
H        5.632487000      1.696514000      3.148786000
H        4.547272000      0.502164000      3.902930000
H        4.540918000      2.182072000      4.446075000
C        5.876298000     -1.714050000     -0.152398000
C        5.797588000     -2.542691000     -1.441601000
H        6.605130000     -3.281942000     -1.458065000
H        5.908252000     -1.921896000     -2.338147000
H        4.848468000     -3.091548000     -1.512012000
C        7.228457000     -0.976249000     -0.124997000
H        7.353097000     -0.398300000      0.796898000
H        7.310951000     -0.283173000     -0.969151000
H        8.056808000     -1.691649000     -0.185677000
C        5.796968000     -2.682560000      1.043245000
H        6.598179000     -3.427820000      0.983620000
H        4.838898000     -3.215990000      1.054250000
H        5.900704000     -2.166490000      2.002956000
C       -1.628046000      3.750179000      2.434307000
H       -2.617789000      3.322544000      2.634728000
H       -1.547911000      5.031068000     -2.547737000
H        0.042349000      5.676460000     -2.049938000
H       -0.074678000      4.570642000     -3.446293000
H       -1.003679000      3.645285000      3.329945000
H       -1.740461000      4.815483000      2.200419000
Zr      -0.268359000      2.349378000     -0.243883000
Se       1.454320000      0.688177000     -2.271048000
Se      -0.614974000     -0.070390000      1.710626000
120
1fox  E = -7210.1209982
Fe      -1.122687000     -3.243367000      0.267631000
O        1.103459000      1.922103000      2.816071000
O        1.721150000      2.157835000     -0.529929000
O        1.577679000     -0.207632000      0.963424000
O       -1.295521000      1.585019000      0.254264000
C        1.469127000      2.164325000      4.136782000
C        2.417002000     -0.885918000      0.185659000
C        3.685598000     -1.306810000      0.660614000
C        4.476521000     -2.072257000     -0.203924000
H        5.439200000     -2.405129000      0.158525000
C        4.115377000     -2.422926000     -1.511403000
C        2.882941000     -1.957893000     -1.971698000
H        2.557601000     -2.162051000     -2.988061000
C        2.046127000     -1.226482000     -1.133928000
C        4.203782000     -0.877232000      2.044709000
C        5.552779000     -1.533516000      2.378609000
H        5.873283000     -1.212994000      3.375774000
H        6.342503000     -1.241628000      1.677007000
H        5.484979000     -2.627955000      2.390667000
C        4.413329000      0.650387000      2.046882000
H        3.472419000      1.185899000      1.901414000
H        5.113162000      0.949750000      1.258707000
H        4.830864000      0.970090000      3.009639000
C        3.217819000     -1.252601000      3.168480000
H        3.656824000     -1.005098000      4.142430000
H        3.012311000     -2.330429000      3.165290000
H        2.277524000     -0.706062000      3.075435000
C        5.004726000     -3.266545000     -2.430479000
C        6.314954000     -3.685878000     -1.750992000
H        6.922807000     -2.818786000     -1.467620000
H        6.910744000     -4.291249000     -2.442687000
H        6.135795000     -4.291282000     -0.854574000
C        5.352518000     -2.454746000     -3.692858000
H        4.457093000     -2.167836000     -4.255194000
H        5.988932000     -3.045046000     -4.362692000
H        5.891782000     -1.537996000     -3.429166000
C        4.241433000     -4.543013000     -2.835174000
H        3.316749000     -4.310266000     -3.376071000
H        3.979586000     -5.136605000     -1.950774000
H        4.858147000     -5.167549000     -3.492189000
C       -0.616192000     -2.191234000     -1.565927000
C       -0.121437000     -3.535104000     -1.519812000
H        0.922992000     -3.813362000     -1.575707000
C       -1.238074000     -4.416239000     -1.399734000
H       -1.189322000     -5.496912000     -1.348744000
C       -2.416238000     -3.615793000     -1.299992000
H       -3.426410000     -3.974948000     -1.150582000
C       -2.029822000     -2.248773000     -1.387974000
H       -2.688887000     -1.394713000     -1.306645000
C       -1.234871000     -2.217430000      2.088793000
C        0.090265000     -2.719664000      1.935970000
H        0.965641000     -2.095064000      1.836029000
C        0.022328000     -4.131219000      1.823492000
H        0.860035000     -4.789638000      1.630925000
C       -1.343333000     -4.521779000      1.919819000
H       -1.724369000     -5.531651000      1.831974000
C       -2.127841000     -3.343368000      2.073887000
H       -3.203958000     -3.304498000      2.166711000
C       -2.456851000      0.966904000      0.118747000
C       -2.849276000     -0.023989000      1.039125000
C       -4.063578000     -0.701565000      0.925559000
H       -4.338916000     -1.414059000      1.693329000
C       -4.903718000     -0.464290000     -0.157464000
C       -4.513347000      0.544939000     -1.056807000
H       -5.183610000      0.768865000     -1.878169000
C       -3.340402000      1.291898000     -0.947915000
C       -3.032620000      2.461558000     -1.894038000
C       -2.941070000      3.755076000     -1.057971000
H       -2.741893000      4.609184000     -1.717817000
H       -2.139480000      3.689946000     -0.318570000
H       -3.884985000      3.946390000     -0.534596000
C       -1.706319000      2.241951000     -2.645462000
H       -1.732396000      1.309234000     -3.221861000
H       -0.854052000      2.205974000     -1.965009000
H       -1.543691000      3.063533000     -3.354405000
C       -4.136209000      2.653779000     -2.944478000
H       -5.109586000      2.865725000     -2.487109000
H       -4.239962000      1.779502000     -3.598536000
H       -3.883180000      3.508251000     -3.581595000
C       -6.214190000     -1.223983000     -0.378471000
C       -6.408904000     -2.345286000      0.650798000
H       -7.337942000     -2.885860000      0.440730000
H       -6.482374000     -1.956693000      1.673090000
H       -5.587685000     -3.073886000      0.614366000
C       -7.398762000     -0.245604000     -0.266075000
H       -7.331887000      0.555557000     -1.010003000
H       -7.426505000      0.218971000      0.725736000
H       -8.347626000     -0.771321000     -0.425961000
C       -6.206396000     -1.860215000     -1.781755000
H       -7.134624000     -2.417399000     -1.953866000
H       -5.366691000     -2.557358000     -1.892767000
H       -6.121185000     -1.109913000     -2.574477000
C        3.044594000      2.258178000     -0.973819000
H        3.576973000      1.306295000     -0.849935000
H        2.485441000      1.792068000      4.322384000
H        1.443643000      3.241540000      4.349212000
H        0.778246000      1.656013000      4.822692000
H        3.058343000      2.522808000     -2.039649000
H        3.583012000      3.033172000     -0.411900000
C        1.288828000      6.758432000     -1.950572000
C        2.554773000      6.037639000     -1.483378000
C        2.719918000      5.957860000      0.027320000
C       -0.016964000      6.120368000     -1.477528000
C       -0.144773000      6.042773000      0.058406000
C        0.630441000      4.876443000      0.601499000
H        1.322928000      7.800025000     -1.599760000
H        2.590660000      5.016357000     -1.882801000
H        2.467942000      6.903228000      0.523216000
H       -0.130442000      5.112345000     -1.897311000
H       -1.184060000      5.879220000      0.348052000
H        1.288620000      6.803330000     -3.046067000
H        3.432899000      6.562085000     -1.880400000
H        3.744215000      5.696560000      0.297504000
H       -0.861676000      6.709237000     -1.851530000
H        0.193428000      6.981823000      0.514213000
O        1.950722000      4.883400000      0.619499000
O        0.049345000      3.869474000      1.003107000
Zr       0.601479000      1.598126000      0.982184000
Se       0.357213000     -0.598980000     -1.768951000
Se      -1.635678000     -0.395837000      2.468346000
120
TS1fox  E = -7210.1058353  Imaginary frequency = 213.18i
Fe      -2.020086000      2.282593000     -1.578492000
O        1.753583000     -2.506178000     -1.253159000
O        1.525861000     -0.642538000      2.153791000
O        1.717349000      0.334741000     -0.494445000
O       -0.818016000     -2.079475000      0.812232000
C        2.272227000     -2.164585000     -2.508440000
C        2.020886000      1.527511000      0.038437000
C        3.217192000      2.204686000     -0.306050000
C        3.443722000      3.461337000      0.266194000
H        4.353877000      3.978702000     -0.003803000
C        2.583313000      4.083941000      1.178335000
C        1.430117000      3.383692000      1.532090000
H        0.738613000      3.792163000      2.263973000
C        1.145324000      2.148841000      0.956181000
C        4.238159000      1.569573000     -1.261454000
C        5.464467000      2.468159000     -1.482942000
H        6.157502000      1.968078000     -2.168403000
H        6.009083000      2.660249000     -0.551351000
H        5.196850000      3.430444000     -1.935077000
C        4.742557000      0.238925000     -0.668680000
H        3.938196000     -0.483735000     -0.529402000
H        5.221834000      0.405321000      0.302716000
H        5.486412000     -0.212085000     -1.337359000
C        3.586793000      1.329352000     -2.636632000
H        4.312334000      0.883008000     -3.327659000
H        3.247850000      2.276702000     -3.073729000
H        2.734998000      0.653045000     -2.557337000
C        2.860657000      5.458939000      1.793751000
C        4.165855000      6.076828000      1.275336000
H        5.036768000      5.461201000      1.528152000
H        4.315501000      7.059627000      1.735183000
H        4.146935000      6.221389000      0.188597000
C        2.963283000      5.321978000      3.324863000
H        2.038553000      4.932325000      3.764603000
H        3.161783000      6.298336000      3.782385000
H        3.777994000      4.643334000      3.600862000
C        1.701838000      6.411364000      1.439242000
H        0.743501000      6.051596000      1.831708000
H        1.606734000      6.521185000      0.351980000
H        1.878298000      7.405689000      1.865854000
C       -1.693466000      2.298654000      0.542158000
C       -1.509148000      3.587269000     -0.053992000
H       -0.584348000      4.149466000     -0.043650000
C       -2.738945000      3.972779000     -0.667108000
H       -2.916489000      4.896540000     -1.203606000
C       -3.668939000      2.903482000     -0.492569000
H       -4.681071000      2.863161000     -0.874819000
C       -3.021671000      1.872730000      0.245965000
H       -3.444799000      0.910111000      0.501651000
C       -1.412851000      0.583484000     -2.594083000
C       -0.355961000      1.547224000     -2.626577000
H        0.606460000      1.414599000     -2.149104000
C       -0.833696000      2.706196000     -3.293069000
H       -0.288384000      3.633415000     -3.416817000
C       -2.179299000      2.471565000     -3.688317000
H       -2.832757000      3.186018000     -4.173419000
C       -2.546976000      1.168239000     -3.254647000
H       -3.512277000      0.703354000     -3.397470000
C       -2.104567000     -1.802320000      0.594884000
C       -2.523883000     -1.390020000     -0.684089000
C       -3.862899000     -1.148197000     -0.986632000
H       -4.136660000     -0.898313000     -2.003478000
C       -4.828272000     -1.215795000      0.012954000
C       -4.394352000     -1.602703000      1.293393000
H       -5.142559000     -1.677754000      2.073098000
C       -3.075975000     -1.921582000      1.623687000
C       -2.687215000     -2.399426000      3.029430000
C       -2.063691000     -3.807192000      2.936629000
H       -1.803174000     -4.163086000      3.940433000
H       -1.156104000     -3.804053000      2.329402000
H       -2.774538000     -4.517729000      2.499007000
C       -1.681665000     -1.423111000      3.669700000
H       -2.101132000     -0.410915000      3.722218000
H       -0.738088000     -1.380488000      3.123231000
H       -1.457697000     -1.744138000      4.694041000
C       -3.906498000     -2.487851000      3.959707000
H       -4.660564000     -3.191351000      3.587493000
H       -4.382558000     -1.511590000      4.112626000
H       -3.582477000     -2.847493000      4.942023000
C       -6.304191000     -0.892764000     -0.234199000
C       -6.556968000     -0.423424000     -1.673116000
H       -7.616705000     -0.180165000     -1.803836000
H       -6.306967000     -1.198024000     -2.407470000
H       -5.979998000      0.480787000     -1.910859000
C       -7.154477000     -2.150457000      0.026347000
H       -7.045892000     -2.505173000      1.056757000
H       -6.857842000     -2.966098000     -0.642217000
H       -8.216477000     -1.936720000     -0.142591000
C       -6.746197000      0.233575000      0.720008000
H       -7.801174000      0.481549000      0.555156000
H       -6.154845000      1.143204000      0.555677000
H       -6.634596000     -0.049643000      1.771563000
C        2.693990000     -0.398469000      2.895871000
H        3.208074000      0.490214000      2.504995000
H        3.306780000     -1.807360000     -2.424348000
H        2.241055000     -3.035803000     -3.177539000
H        1.675488000     -1.362803000     -2.962800000
H        2.431384000     -0.225056000      3.945668000
H        3.367733000     -1.262038000      2.829181000
C        4.423944000     -6.369728000     -0.439369000
C        5.424825000     -5.217302000     -0.548203000
C        4.881304000     -3.969201000     -1.227726000
C        3.121555000     -6.024507000      0.286642000
C        2.310981000     -4.917552000     -0.410985000
C        2.816068000     -3.546706000     -0.041455000
H        4.178144000     -6.723234000     -1.451594000
H        5.790886000     -4.925671000      0.444701000
H        4.322408000     -4.205262000     -2.140725000
H        3.322212000     -5.731061000      1.325261000
H        1.263300000     -4.940272000     -0.104032000
H        4.907995000     -7.211719000      0.069663000
H        6.299944000     -5.552790000     -1.119392000
H        5.687471000     -3.281807000     -1.491834000
H        2.495050000     -6.922288000      0.335228000
H        2.335279000     -5.051465000     -1.497648000
O        4.061061000     -3.186154000     -0.333259000
O        2.336251000     -2.966454000      1.005814000
Zr       1.037768000     -1.385808000      0.411441000
Se      -0.449663000      1.227105000      1.473449000
Se      -1.146626000     -1.202659000     -1.997719000
120
TS2fox  E = -7210.0995594 Imaginary frequency =231.05i
Fe       0.888351000     -2.750135000     -1.620011000
O        0.545269000      4.835256000      0.735899000
O       -1.171284000      1.206699000      2.258269000
O       -1.833873000      0.497762000     -0.372467000
O        1.453463000      1.678177000      0.875972000
C        1.322642000      5.627076000     -0.159775000
C       -2.527169000     -0.541011000      0.125437000
C       -3.887121000     -0.753756000     -0.215395000
C       -4.532209000     -1.873643000      0.319991000
H       -5.566669000     -2.032539000      0.048827000
C       -3.936208000     -2.786766000      1.196656000
C       -2.607699000     -2.543858000      1.543308000
H       -2.093064000     -3.195564000      2.244160000
C       -1.912575000     -1.468402000      0.996521000
C       -4.636057000      0.228504000     -1.125035000
C       -6.090112000     -0.196104000     -1.382246000
H       -6.569248000      0.543298000     -2.033438000
H       -6.677402000     -0.244507000     -0.458255000
H       -6.154364000     -1.167056000     -1.887454000
C       -4.678573000      1.608208000     -0.437997000
H       -3.680190000      1.966221000     -0.181868000
H       -5.262836000      1.553737000      0.487553000
H       -5.150626000      2.349910000     -1.093729000
C       -3.937035000      0.303937000     -2.496644000
H       -4.455076000      1.015719000     -3.150228000
H       -3.959393000     -0.677311000     -2.986966000
H       -2.897663000      0.623116000     -2.404788000
C       -4.668596000     -4.000543000      1.776198000
C       -6.113070000     -4.105316000      1.269851000
H       -6.710527000     -3.233449000      1.560089000
H       -6.592016000     -4.989374000      1.704306000
H       -6.158193000     -4.209239000      0.179248000
C       -4.699079000     -3.893006000      3.312718000
H       -3.691442000     -3.865290000      3.741919000
H       -5.219492000     -4.755821000      3.744765000
H       -5.223531000     -2.984418000      3.628686000
C       -3.918509000     -5.282860000      1.365294000
H       -2.891220000     -5.294940000      1.748103000
H       -3.878468000     -5.377502000      0.273097000
H       -4.426672000     -6.168987000      1.763135000
C        0.637762000     -2.684680000      0.507823000
C       -0.035137000     -3.797072000     -0.093347000
H       -1.103039000     -3.969334000     -0.061152000
C        0.940791000     -4.605920000     -0.749088000
H        0.741150000     -5.517106000     -1.299176000
C        2.210250000     -3.971188000     -0.595302000
H        3.151932000     -4.308312000     -1.009725000
C        2.020600000     -2.787800000      0.172809000
H        2.783259000     -2.061597000      0.422253000
C        0.922226000     -0.922192000     -2.589812000
C       -0.414939000     -1.430966000     -2.598697000
H       -1.251144000     -0.968854000     -2.090708000
C       -0.413877000     -2.665903000     -3.299870000
H       -1.264498000     -3.325211000     -3.418685000
C        0.912277000     -2.928977000     -3.739639000
H        1.244681000     -3.819800000     -4.257956000
C        1.743858000     -1.863454000     -3.299310000
H        2.808117000     -1.780708000     -3.468949000
C        2.539885000      0.958811000      0.607412000
C        2.739341000      0.448856000     -0.688834000
C        3.886180000     -0.262317000     -1.039145000
H        4.018817000     -0.576991000     -2.066142000
C        4.837787000     -0.572767000     -0.072575000
C        4.618084000     -0.074035000      1.224445000
H        5.365912000     -0.291167000      1.977671000
C        3.520152000      0.700530000      1.601139000
C        3.374684000      1.275739000      3.016020000
C        3.307247000      2.815452000      2.935193000
H        3.225551000      3.234221000      3.945261000
H        2.445123000      3.152759000      2.355658000
H        4.218333000      3.217308000      2.475993000
C        2.099688000      0.731294000      3.689332000
H        2.119428000     -0.364689000      3.731607000
H        1.191495000      1.043301000      3.171015000
H        2.040420000      1.103430000      4.719164000
C        4.568770000      0.903179000      3.907349000
H        5.516698000      1.283949000      3.509065000
H        4.657746000     -0.181014000      4.047972000
H        4.429603000      1.348215000      4.898229000
C        6.080954000     -1.414780000     -0.371864000
C        6.100762000     -1.916457000     -1.821871000
H        6.990649000     -2.532246000     -1.989814000
H        6.135056000     -1.090286000     -2.541674000
H        5.223331000     -2.538082000     -2.046875000
C        7.344775000     -0.567980000     -0.130529000
H        7.405774000     -0.218920000      0.905667000
H        7.353530000      0.312562000     -0.782354000
H        8.245932000     -1.157246000     -0.337203000
C        6.099404000     -2.643099000      0.558525000
H        6.982731000     -3.260639000      0.358388000
H        5.209063000     -3.266016000      0.405387000
H        6.128071000     -2.358990000      1.615357000
C       -2.215412000      1.400980000      3.174966000
H       -3.104580000      0.842540000      2.852260000
H        1.281543000      5.200357000     -1.165946000
H        0.993440000      6.671118000     -0.166313000
H        2.343349000      5.572553000      0.218988000
H       -1.908159000      1.040531000      4.163499000
H       -2.462734000      2.467573000      3.241911000
C       -3.104125000      4.873475000     -2.066896000
C       -2.380438000      3.617312000     -2.549462000
C       -0.874908000      3.585137000     -2.331691000
C       -2.997460000      5.185861000     -0.571452000
C       -1.609126000      5.644231000     -0.114884000
C       -0.736230000      4.559113000      0.452939000
H       -2.744792000      5.741909000     -2.639160000
H       -2.799273000      2.735039000     -2.057926000
H       -0.414830000      4.527514000     -2.665559000
H       -3.303767000      4.320873000      0.027363000
H       -1.695832000      6.359691000      0.715600000
H       -4.167488000      4.768635000     -2.318233000
H       -2.569541000      3.494979000     -3.624916000
H       -0.435860000      2.784740000     -2.943781000
H       -3.709777000      5.986172000     -0.341584000
H       -1.088230000      6.170060000     -0.920876000
O       -0.507541000      3.348372000     -0.987907000
O       -1.237808000      3.686149000      1.254952000
Zr      -0.523429000      1.807265000      0.515905000
Se      -0.076051000     -1.227063000      1.473283000
Se       1.354592000      0.817289000     -1.955042000
138
5fox  E = -7595.1364651
Fe       3.760753000      1.451976000      0.772967000
O       -3.457433000     -4.568623000     -0.863955000
O       -1.653675000      0.037745000     -1.736761000
O       -0.798153000      1.164500000      0.723440000
O        0.162045000     -1.944596000     -0.297992000
C       -3.910891000     -5.844028000     -0.390632000
C       -0.539375000      2.348455000      0.175478000
C       -1.052434000      3.550118000      0.738766000
C       -0.768070000      4.754325000      0.086290000
H       -1.169639000      5.662945000      0.512971000
C       -0.014398000      4.861335000     -1.088640000
C        0.507826000      3.676979000     -1.606216000
H        1.099696000      3.686825000     -2.517773000
C        0.291745000      2.459528000     -0.965561000
C       -1.886401000      3.533457000      2.030655000
C       -2.282183000      4.946949000      2.484772000
H       -2.849326000      4.877051000      3.419593000
H       -2.922948000      5.452111000      1.752534000
H       -1.408958000      5.581184000      2.679151000
C       -3.182915000      2.732927000      1.815648000
H       -2.980882000      1.688092000      1.590845000
H       -3.765499000      3.153458000      0.987185000
H       -3.803586000      2.773288000      2.719618000
C       -1.069200000      2.896090000      3.171241000
H       -1.669567000      2.856232000      4.088447000
H       -0.173636000      3.492158000      3.387826000
H       -0.765997000      1.877545000      2.919029000
C        0.256739000      6.191231000     -1.798547000
C       -0.377526000      7.382204000     -1.068349000
H       -1.467990000      7.288688000     -1.009007000
H       -0.156267000      8.307921000     -1.610812000
H        0.015466000      7.494524000     -0.050939000
C       -0.321600000      6.133451000     -3.225333000
H        0.128046000      5.327270000     -3.815506000
H       -0.134515000      7.076228000     -3.753310000
H       -1.404136000      5.965609000     -3.198289000
C        1.778194000      6.426619000     -1.872021000
H        2.285817000      5.637921000     -2.439641000
H        2.215109000      6.460303000     -0.866299000
H        1.997518000      7.379329000     -2.368493000
C        2.925837000      1.344650000     -1.214299000
C        3.513733000      2.617095000     -0.914426000
H        2.984496000      3.560492000     -0.899082000
C        4.897724000      2.414304000     -0.628657000
H        5.608860000      3.188264000     -0.367747000
C        5.156046000      1.012265000     -0.688591000
H        6.098481000      0.523083000     -0.477933000
C        3.940876000      0.356013000     -1.033854000
H        3.793344000     -0.713386000     -1.110332000
C        2.739314000      0.455840000      2.293186000
C        2.297374000      1.814759000      2.224827000
H        1.298178000      2.125952000      1.953975000
C        3.408296000      2.663186000      2.476771000
H        3.401104000      3.745017000      2.431938000
C        4.548133000      1.844980000      2.705935000
H        5.558518000      2.195995000      2.875555000
C        4.147959000      0.486662000      2.579174000
H        4.794111000     -0.373021000      2.685470000
C        1.432082000     -2.324221000     -0.296881000
C        2.266853000     -2.022537000      0.800986000
C        3.596036000     -2.444649000      0.853661000
H        4.167299000     -2.244096000      1.750672000
C        4.179392000     -3.102067000     -0.223075000
C        3.343780000     -3.387198000     -1.315898000
H        3.778009000     -3.924538000     -2.150192000
C        1.991720000     -3.050727000     -1.388434000
C        1.131610000     -3.485287000     -2.584432000
C       -0.005952000     -4.391878000     -2.075297000
H       -0.634747000     -4.714601000     -2.913875000
H       -0.636118000     -3.857719000     -1.365399000
H        0.402031000     -5.285938000     -1.588194000
C        0.541858000     -2.263150000     -3.312370000
H        1.341915000     -1.601260000     -3.665730000
H       -0.131516000     -1.683525000     -2.680495000
H       -0.026513000     -2.595696000     -4.189955000
C        1.939930000     -4.288420000     -3.615335000
H        2.365473000     -5.204144000     -3.187981000
H        2.752303000     -3.697373000     -4.055307000
H        1.277047000     -4.588284000     -4.434352000
C        5.651317000     -3.521293000     -0.247112000
C        6.410425000     -3.024618000      0.990659000
H        7.463970000     -3.316873000      0.923707000
H        6.010898000     -3.453548000      1.916960000
H        6.375083000     -1.929785000      1.071717000
C        5.745722000     -5.057868000     -0.295851000
H        5.251611000     -5.462718000     -1.185646000
H        5.269654000     -5.504109000      0.584361000
H        6.794025000     -5.379102000     -0.319726000
C        6.333924000     -2.926582000     -1.493904000
H        7.392579000     -3.210395000     -1.522621000
H        6.276220000     -1.831125000     -1.488416000
H        5.873288000     -3.277737000     -2.422857000
C       -2.296479000      1.020942000     -2.486913000
H       -1.568453000      1.715985000     -2.927012000
H       -3.077132000     -6.424416000      0.014693000
H       -4.700218000     -5.733869000      0.358574000
H       -4.309841000     -6.348083000     -1.270674000
H       -2.867456000      0.567368000     -3.310207000
H       -2.984317000      1.613914000     -1.864362000
C       -4.199311000     -2.619264000      3.422397000
C       -3.686636000     -1.173959000      3.507661000
C       -2.194629000     -0.956680000      3.269797000
C       -4.327010000     -3.189127000      2.001031000
C       -3.028995000     -3.839765000      1.457778000
C       -2.989846000     -3.653265000     -0.027889000
H       -3.569889000     -3.280409000      4.035393000
H       -4.244170000     -0.542237000      2.804452000
H       -1.614942000     -1.591485000      3.961018000
H       -4.627992000     -2.372407000      1.336578000
H       -2.964063000     -4.887937000      1.758323000
H       -5.196578000     -2.646298000      3.879767000
H       -3.906438000     -0.794918000      4.515614000
H       -1.951016000      0.087685000      3.511511000
H       -5.133599000     -3.932216000      1.965713000
H       -2.167881000     -3.297240000      1.852004000
O       -1.786606000     -1.230411000      1.964431000
O       -2.601320000     -2.604347000     -0.545120000
Zr      -1.390105000     -0.706853000      0.099906000
C       -7.205992000      0.058841000     -2.408430000
C       -7.648153000      0.594629000     -1.047806000
C       -7.150068000     -0.222663000      0.132642000
C       -5.691373000      0.009335000     -2.597022000
C       -4.949602000     -0.905942000     -1.604199000
C       -4.747331000     -0.286114000     -0.248538000
H       -7.617925000     -0.951731000     -2.545462000
H       -7.319932000      1.633115000     -0.909121000
H       -7.254542000     -1.300655000     -0.045024000
H       -5.271657000      1.021244000     -2.540476000
H       -3.954433000     -1.156462000     -1.972345000
H       -7.644673000      0.679121000     -3.198931000
H       -8.744283000      0.604593000     -0.999507000
H       -7.700289000      0.025523000      1.041805000
H       -5.467007000     -0.358517000     -3.604448000
H       -5.495701000     -1.852430000     -1.486043000
O       -5.781919000      0.065466000      0.502325000
O       -3.640291000     -0.066620000      0.234475000
Se       1.152082000      0.888145000     -1.639572000
Se       1.523832000     -1.004119000      2.238787000
138
TS3fox  E =-7595.1142853  Imaginary frequency =234.77i
Fe      -2.222155000      2.480147000     -1.648110000
O       -0.104246000     -5.206690000      1.715147000
O        1.383330000     -0.261648000      2.528017000
O        1.480613000      0.787240000     -0.119482000
O       -0.850914000     -1.320300000      0.898684000
C       -1.062626000     -6.190822000      1.305667000
C        1.675751000      2.081121000      0.182163000
C        2.782887000      2.821161000     -0.314701000
C        2.903229000      4.161773000      0.073135000
H        3.754789000      4.711808000     -0.301597000
C        2.027929000      4.827491000      0.935946000
C        0.939559000      4.091541000      1.399374000
H        0.219958000      4.535450000      2.081912000
C        0.750633000      2.770820000      1.000314000
C        3.904757000      2.172715000     -1.137945000
C        4.838753000      3.212408000     -1.780812000
H        5.573162000      2.692677000     -2.406045000
H        5.405490000      3.787358000     -1.040402000
H        4.292679000      3.914483000     -2.423053000
C        4.735112000      1.323801000     -0.158181000
H        4.128586000      0.558766000      0.327723000
H        5.174470000      1.966228000      0.614301000
H        5.549338000      0.813872000     -0.686038000
C        3.355195000      1.303957000     -2.282419000
H        4.186658000      0.855571000     -2.839347000
H        2.774889000      1.913454000     -2.987961000
H        2.723903000      0.501021000     -1.909227000
C        2.233522000      6.272438000      1.399453000
C        3.479160000      6.913870000      0.774196000
H        4.394631000      6.378162000      1.050897000
H        3.582043000      7.943956000      1.132679000
H        3.416167000      6.950049000     -0.319890000
C        2.399580000      6.287006000      2.931808000
H        1.516825000      5.886622000      3.442392000
H        2.554568000      7.311821000      3.289835000
H        3.263594000      5.684781000      3.234496000
C        1.005527000      7.116676000      1.008426000
H        0.086213000      6.737845000      1.469948000
H        0.865966000      7.121391000     -0.079601000
H        1.133463000      8.154646000      1.337722000
C       -2.066645000      2.685955000      0.500365000
C       -1.988710000      3.933935000     -0.199153000
H       -1.143656000      4.609393000     -0.171780000
C       -3.205438000      4.114638000     -0.923675000
H       -3.450666000      4.966497000     -1.545896000
C       -4.009513000      2.950941000     -0.726744000
H       -4.974643000      2.752577000     -1.175166000
C       -3.301012000      2.067189000      0.133663000
H       -3.622104000      1.080706000      0.440683000
C       -1.482979000      0.790501000     -2.639604000
C       -0.437573000      1.755223000     -2.562130000
H        0.482558000      1.611665000     -2.011444000
C       -0.871200000      2.932778000     -3.222972000
H       -0.323217000      3.864961000     -3.275207000
C       -2.182593000      2.703605000     -3.732033000
H       -2.796467000      3.427049000     -4.254017000
C       -2.572165000      1.383619000     -3.364227000
H       -3.514097000      0.903064000     -3.591682000
C       -2.143031000     -1.288261000      0.626899000
C       -2.583310000     -1.149293000     -0.710764000
C       -3.933525000     -1.131396000     -1.066303000
H       -4.189846000     -1.068331000     -2.117710000
C       -4.920102000     -1.191485000     -0.091281000
C       -4.479848000     -1.330163000      1.236174000
H       -5.241963000     -1.406981000      2.001196000
C       -3.145477000     -1.406394000      1.641369000
C       -2.804744000     -1.674413000      3.119113000
C       -2.028502000     -2.998494000      3.224633000
H       -1.874146000     -3.262637000      4.277547000
H       -1.047702000     -2.909485000      2.762031000
H       -2.582409000     -3.818103000      2.749961000
C       -1.944865000     -0.551536000      3.721170000
H       -2.457346000      0.415381000      3.649832000
H       -0.971587000     -0.479945000      3.233515000
H       -1.768414000     -0.753968000      4.784710000
C       -4.067842000     -1.800979000      3.986189000
H       -4.709483000     -2.632664000      3.671192000
H       -4.663405000     -0.879925000      3.989173000
H       -3.769156000     -1.995501000      5.021752000
C       -6.416882000     -1.152655000     -0.406834000
C       -6.683765000     -0.944229000     -1.903311000
H       -7.762898000     -0.902552000     -2.086050000
H       -6.281156000     -1.764188000     -2.509421000
H       -6.251422000     -0.001944000     -2.264592000
C       -7.060335000     -2.486411000      0.019835000
H       -6.937241000     -2.671083000      1.092468000
H       -6.607315000     -3.325818000     -0.519878000
H       -8.135292000     -2.480941000     -0.196277000
C       -7.074932000      0.006222000      0.365285000
H       -8.148778000      0.049267000      0.148777000
H       -6.631686000      0.968134000      0.079039000
H       -6.960918000     -0.104093000      1.448688000
C        2.401299000      0.276793000      3.334368000
H        2.703493000      1.258499000      2.945507000
H       -2.047931000     -5.733319000      1.170267000
H       -0.748794000     -6.701065000      0.391444000
H       -1.105892000     -6.905754000      2.127398000
H        2.029818000      0.396861000      4.358753000
H        3.274232000     -0.386289000      3.335877000
C        0.827943000     -4.381006000     -2.799310000
C        2.084600000     -3.520428000     -2.984423000
C        2.117352000     -2.158388000     -2.296490000
C        0.641744000     -4.978011000     -1.391198000
C       -0.274518000     -4.121754000     -0.484855000
C        0.184824000     -4.168381000      0.944984000
H       -0.064721000     -3.806260000     -3.085438000
H        2.959618000     -4.107558000     -2.672590000
H        1.289438000     -1.541075000     -2.665689000
H        1.623418000     -5.090612000     -0.920275000
H       -1.321656000     -4.424070000     -0.583176000
H        0.892432000     -5.208986000     -3.516436000
H        2.219730000     -3.331472000     -4.058815000
H        3.040752000     -1.634651000     -2.580435000
H        0.223667000     -5.987353000     -1.472156000
H       -0.205913000     -3.082375000     -0.794039000
O        2.040389000     -2.229149000     -0.892455000
O        0.900690000     -3.301095000      1.446264000
Zr       1.178390000     -1.036247000      0.762583000
C        6.350372000     -4.169109000      0.073044000
C        6.639941000     -2.899485000     -0.729418000
C        5.463486000     -2.391267000     -1.550943000
C        5.163769000     -4.060688000      1.032542000
C        3.829815000     -3.770310000      0.322716000
C        3.659786000     -2.290368000      0.071154000
H        6.160289000     -4.995841000     -0.627852000
H        6.958316000     -2.085730000     -0.065055000
H        4.966221000     -3.200891000     -2.098694000
H        5.344940000     -3.287736000      1.790308000
H        2.990858000     -4.059500000      0.953716000
H        7.249091000     -4.446886000      0.636978000
H        7.473346000     -3.089748000     -1.418056000
H        5.790484000     -1.646000000     -2.280003000
H        5.060372000     -5.007177000      1.575835000
H        3.765384000     -4.337048000     -0.610215000
O        4.516729000     -1.668700000     -0.744769000
O        3.239847000     -1.563058000      1.050428000
Se      -0.806975000      1.854724000      1.607581000
Se      -1.278948000     -1.019721000     -2.095524000
138
TSfox  E = -7595.0915916 Imaginary frequency=223.08i
Fe       3.741996000      1.384998000      0.835535000
O       -7.613720000      0.929451000     -1.510182000
O       -1.407841000     -0.206429000     -1.905297000
O       -0.655943000      1.175817000      0.611432000
O        0.370145000     -2.077161000     -0.548788000
C       -8.101147000      0.550104000     -2.794192000
C       -0.424304000      2.385670000      0.078270000
C       -1.004560000      3.551231000      0.636438000
C       -0.663826000      4.781505000      0.063000000
H       -1.094785000      5.672341000      0.498477000
C        0.172556000      4.933297000     -1.049287000
C        0.692447000      3.766389000     -1.609143000
H        1.315898000      3.810725000     -2.498041000
C        0.435087000      2.524793000     -1.033043000
C       -2.033045000      3.461241000      1.773178000
C       -2.456638000      4.847871000      2.282476000
H       -3.178385000      4.724495000      3.097075000
H       -2.949165000      5.443040000      1.505396000
H       -1.608352000      5.420854000      2.676917000
C       -3.290069000      2.760828000      1.218866000
H       -3.075382000      1.764489000      0.829176000
H       -3.726958000      3.351525000      0.405768000
H       -4.049630000      2.659784000      2.002789000
C       -1.468178000      2.691211000      2.984049000
H       -2.221903000      2.645587000      3.778852000
H       -0.587203000      3.203467000      3.392348000
H       -1.187875000      1.668998000      2.725912000
C        0.522035000      6.294538000     -1.659314000
C       -0.117796000      7.458642000     -0.891407000
H       -1.212253000      7.404453000     -0.907523000
H        0.169618000      8.408103000     -1.355947000
H        0.212116000      7.490040000      0.153844000
C        0.028633000      6.344200000     -3.117731000
H        0.489617000      5.563468000     -3.732852000
H        0.274743000      7.311915000     -3.570667000
H       -1.057751000      6.210936000     -3.165001000
C        2.052014000      6.481058000     -1.628505000
H        2.568579000      5.715088000     -2.219146000
H        2.429451000      6.434734000     -0.599253000
H        2.329046000      7.456091000     -2.046141000
C        3.042161000      1.340155000     -1.190638000
C        3.641187000      2.592545000     -0.833550000
H        3.134219000      3.548326000     -0.827443000
C        4.997910000      2.347040000     -0.464387000
H        5.711367000      3.094924000     -0.141273000
C        5.224763000      0.939809000     -0.545408000
H        6.138386000      0.420064000     -0.286417000
C        4.021858000      0.323530000     -0.989518000
H        3.857167000     -0.739586000     -1.106321000
C        2.647503000      0.331109000      2.251102000
C        2.162592000      1.673671000      2.218341000
H        1.166564000      1.963973000      1.915214000
C        3.233959000      2.542152000      2.549862000
H        3.193542000      3.624129000      2.539663000
C        4.387773000      1.750874000      2.808167000
H        5.375185000      2.125600000      3.047461000
C        4.036021000      0.384326000      2.620962000
H        4.698141000     -0.461997000      2.736138000
C        1.644044000     -2.436006000     -0.484338000
C        2.405477000     -2.151075000      0.667147000
C        3.733449000     -2.555952000      0.803697000
H        4.244974000     -2.370515000      1.739540000
C        4.387387000     -3.185128000     -0.249677000
C        3.625904000     -3.450078000     -1.402463000
H        4.118543000     -3.963049000     -2.219687000
C        2.278169000     -3.123741000     -1.556570000
C        1.495483000     -3.499190000     -2.821936000
C        0.309769000     -4.409011000     -2.439796000
H       -0.246292000     -4.690914000     -3.342100000
H       -0.376140000     -3.904503000     -1.756008000
H        0.666048000     -5.328280000     -1.960374000
C        0.975061000     -2.229604000     -3.523078000
H        1.805232000     -1.558373000     -3.776822000
H        0.260270000     -1.682831000     -2.905763000
H        0.472509000     -2.503436000     -4.458880000
C        2.367449000     -4.265056000     -3.828278000
H        2.754729000     -5.202170000     -3.411088000
H        3.213161000     -3.664129000     -4.184299000
H        1.762405000     -4.523671000     -4.703838000
C        5.859978000     -3.598088000     -0.187161000
C        6.532466000     -3.133640000      1.111666000
H        7.589039000     -3.421816000      1.107186000
H        6.074502000     -3.589294000      1.997322000
H        6.489205000     -2.041330000      1.220782000
C        5.964044000     -5.132767000     -0.270090000
H        5.533142000     -5.516042000     -1.201186000
H        5.432819000     -5.604063000      0.564219000
H        7.013156000     -5.449277000     -0.232120000
C        6.619659000     -2.967163000     -1.369829000
H        7.679632000     -3.244462000     -1.334653000
H        6.554016000     -1.872359000     -1.339913000
H        6.225243000     -3.296521000     -2.336451000
C       -2.450747000      0.037964000     -2.811484000
H       -2.410230000      1.082597000     -3.145554000
H       -7.294031000      0.506316000     -3.534846000
H       -8.629602000     -0.409590000     -2.762784000
H       -8.805622000      1.332666000     -3.081698000
H       -2.343101000     -0.618718000     -3.684382000
H       -3.419370000     -0.147784000     -2.331741000
C       -6.609197000     -3.761638000     -0.708557000
C       -5.776052000     -4.083367000      0.551369000
C       -4.267235000     -3.915474000      0.437387000
C       -7.269931000     -2.369960000     -0.710285000
C       -6.422040000     -1.248067000     -1.339855000
C       -6.841071000      0.098847000     -0.783493000
H       -5.999111000     -3.892427000     -1.613002000
H       -6.158728000     -3.502499000      1.398686000
H       -3.866149000     -4.610329000     -0.305881000
H       -7.515131000     -2.090874000      0.322145000
H       -6.470749000     -1.308263000     -2.430866000
H       -7.407229000     -4.509616000     -0.776613000
H       -5.923213000     -5.137083000      0.824813000
H       -3.769589000     -4.126554000      1.389322000
H       -8.228277000     -2.423334000     -1.241939000
H       -5.375237000     -1.366953000     -1.061424000
O       -3.848171000     -2.630588000     -0.049696000
O       -6.524510000      0.442390000      0.335161000
Zr      -1.033030000     -0.690932000     -0.055776000
C       -2.978254000     -1.081596000      4.159147000
C       -1.581429000     -1.576900000      3.783470000
C       -1.537517000     -2.595966000      2.651783000
C       -3.782351000     -0.426299000      3.030305000
C       -4.384673000     -1.400977000      2.013873000
C       -3.590987000     -1.590630000      0.756346000
H       -3.559641000     -1.914621000      4.581697000
H       -0.964521000     -0.716893000      3.486983000
H       -2.247969000     -3.411622000      2.851998000
H       -3.167857000      0.309599000      2.503880000
H       -5.332766000     -0.996443000      1.629252000
H       -2.868210000     -0.351535000      4.971298000
H       -1.102718000     -2.017520000      4.668669000
H       -0.543566000     -3.061760000      2.585873000
H       -4.608394000      0.137074000      3.477880000
H       -4.600910000     -2.364354000      2.484261000
O       -1.846648000     -2.015740000      1.404408000
O       -3.179066000     -0.568018000      0.097133000
Se       1.278823000      0.962211000     -1.750303000
Se       1.522128000     -1.189030000      2.061053000
102
fred  E = -6825.3217284
Fe       0.192887000     -2.457020000     -0.346743000
O       -0.576589000      3.409309000      1.394235000
O        0.006329000      3.532285000     -1.657258000
O        1.808332000      1.923120000      0.435560000
O       -1.883827000      1.454774000     -0.694503000
C       -0.355232000      3.766459000      2.726096000
C        2.804118000      1.083352000      0.182214000
C        3.875276000      0.916964000      1.093259000
C        4.874304000     -0.003391000      0.758760000
H        5.687383000     -0.139382000      1.459097000
C        4.888630000     -0.752542000     -0.423929000
C        3.826740000     -0.561354000     -1.310375000
H        3.794966000     -1.098726000     -2.253014000
C        2.791047000      0.308942000     -0.997309000
C        3.892070000      1.690445000      2.418325000
C        5.130429000      1.361113000      3.264394000
H        5.097543000      1.941525000      4.193466000
H        6.061992000      1.620752000      2.747314000
H        5.170311000      0.300801000      3.541841000
C        3.900695000      3.206819000      2.141656000
H        3.024166000      3.510582000      1.565912000
H        4.798377000      3.490567000      1.579661000
H        3.904705000      3.760733000      3.089168000
C        2.646573000      1.313628000      3.246203000
H        2.652004000      1.849830000      4.203515000
H        2.633109000      0.238139000      3.460851000
H        1.727080000      1.571927000      2.717928000
C        5.990664000     -1.761216000     -0.764021000
C        7.081257000     -1.820085000      0.313773000
H        7.578852000     -0.851555000      0.440288000
H        7.846235000     -2.550181000      0.025574000
H        6.678379000     -2.130516000      1.285013000
C        6.654292000     -1.372775000     -2.098639000
H        5.935308000     -1.363167000     -2.925065000
H        7.445851000     -2.087623000     -2.355961000
H        7.101045000     -0.374347000     -2.033193000
C        5.366533000     -3.164655000     -0.891040000
H        4.608843000     -3.201452000     -1.681663000
H        4.885127000     -3.459845000      0.048644000
H        6.134846000     -3.909992000     -1.131950000
C        0.505288000     -1.285430000     -1.968010000
C        1.154521000     -2.547864000     -2.143375000
H        2.217208000     -2.709053000     -2.249791000
C        0.155554000     -3.560781000     -2.066052000
H        0.335725000     -4.627857000     -2.098573000
C       -1.105642000     -2.927896000     -1.858859000
H       -2.054125000     -3.425948000     -1.704639000
C       -0.893920000     -1.522920000     -1.802403000
H       -1.639011000     -0.767127000     -1.616259000
C       -0.103822000     -1.534688000      1.432908000
C        1.291141000     -1.781565000      1.245219000
H        2.068901000     -1.035010000      1.188909000
C        1.463416000     -3.184961000      1.084939000
H        2.400266000     -3.678410000      0.861627000
C        0.184040000     -3.806981000      1.183534000
H       -0.024939000     -4.860911000      1.050228000
C       -0.789065000     -2.789281000      1.405253000
H       -1.859710000     -2.924323000      1.470353000
C       -2.825626000      0.690801000     -0.149668000
C       -2.576439000     -0.012389000      1.043709000
C       -3.547908000     -0.813691000      1.644321000
H       -3.311253000     -1.294370000      2.587201000
C       -4.787965000     -0.989856000      1.038622000
C       -5.017084000     -0.296828000     -0.162146000
H       -5.984545000     -0.419994000     -0.635483000
C       -4.092120000      0.545777000     -0.775446000
C       -4.410488000      1.306019000     -2.070287000
C       -4.314338000      2.823292000     -1.811490000
H       -4.544821000      3.376051000     -2.731200000
H       -3.313894000      3.108493000     -1.479597000
H       -5.033079000      3.129502000     -1.042328000
C       -3.421762000      0.902129000     -3.182579000
H       -3.479936000     -0.174469000     -3.383266000
H       -2.393363000      1.148958000     -2.910966000
H       -3.667356000      1.431921000     -4.111629000
C       -5.828258000      1.006516000     -2.578759000
H       -6.596118000      1.303426000     -1.854393000
H       -5.964735000     -0.055831000     -2.815122000
H       -6.009378000      1.573312000     -3.499062000
C       -5.882609000     -1.887167000      1.623068000
C       -5.445101000     -2.555223000      2.933138000
H       -6.253564000     -3.189785000      3.313703000
H       -5.212340000     -1.816324000      3.708806000
H       -4.564994000     -3.194020000      2.790032000
C       -7.141512000     -1.046336000      1.908604000
H       -7.533264000     -0.578855000      0.998801000
H       -6.919999000     -0.248111000      2.626048000
H       -7.936290000     -1.675522000      2.328459000
C       -6.224189000     -2.996412000      0.609621000
H       -7.007514000     -3.653270000      1.008085000
H       -5.340802000     -3.608781000      0.392933000
H       -6.585826000     -2.584304000     -0.338625000
C       -0.310516000      3.778129000     -2.994840000
H        0.294992000      3.143259000     -3.658571000
H       -0.962311000      4.643406000      2.985606000
H       -0.627264000      2.940161000      3.399041000
H        0.703712000      4.008030000      2.890676000
H       -1.371460000      3.566324000     -3.188364000
H       -0.111694000      4.829257000     -3.241462000
Zr      -0.110904000      2.313172000     -0.143697000
Se      -0.849880000      0.174030000      1.847283000
Se       1.252404000      0.462948000     -2.128754000
120
1fox  E = -7210.3273739
Fe       2.139803000     -2.678801000     -0.704067000
O       -1.316144000      1.995027000     -2.336767000
O       -1.886631000      1.369936000      1.142564000
O       -1.646088000     -0.424393000     -1.013937000
O        0.979598000      2.227080000      0.079785000
C       -1.619315000      1.436950000     -3.575715000
C       -2.100585000     -1.385996000     -0.217003000
C       -3.278254000     -2.107706000     -0.543399000
C       -3.689763000     -3.123413000      0.324426000
H       -4.583693000     -3.675980000      0.067214000
C       -3.025154000     -3.460354000      1.509711000
C       -1.888919000     -2.715617000      1.828819000
H       -1.341241000     -2.908003000      2.747488000
C       -1.425311000     -1.717623000      0.978557000
C       -4.073542000     -1.762242000     -1.809999000
C       -5.317693000     -2.646920000     -1.977912000
H       -5.848172000     -2.355483000     -2.892057000
H       -6.018265000     -2.537709000     -1.141085000
H       -5.056862000     -3.707552000     -2.074438000
C       -4.554349000     -0.297967000     -1.734752000
H       -3.714808000      0.391645000     -1.627235000
H       -5.229954000     -0.164496000     -0.880035000
H       -5.105845000     -0.035002000     -2.647509000
C       -3.187850000     -1.963689000     -3.054698000
H       -3.750812000     -1.722113000     -3.965693000
H       -2.860159000     -3.007790000     -3.125507000
H       -2.305205000     -1.324910000     -3.016325000
C       -3.489214000     -4.580576000      2.445823000
C       -4.749888000     -5.287819000      1.931168000
H       -5.597411000     -4.597314000      1.847046000
H       -5.039082000     -6.082604000      2.628581000
H       -4.584577000     -5.751010000      0.951278000
C       -3.800835000     -3.993660000      3.835694000
H       -2.922413000     -3.513365000      4.280034000
H       -4.132144000     -4.783090000      4.522297000
H       -4.595070000     -3.241163000      3.768715000
C       -2.367903000     -5.630069000      2.573248000
H       -1.449386000     -5.194214000      2.981571000
H       -2.128217000     -6.060560000      1.593761000
H       -2.674774000     -6.445590000      3.240427000
C        1.455901000     -2.024295000      1.091822000
C        1.298558000     -3.440867000      0.983956000
H        0.355906000     -3.970951000      0.990657000
C        2.592944000     -4.004535000      0.778725000
H        2.804420000     -5.051585000      0.601310000
C        3.543509000     -2.941221000      0.767212000
H        4.606203000     -3.035554000      0.583288000
C        2.844270000     -1.717851000      0.970593000
H        3.276487000     -0.728491000      0.987932000
C        1.844514000     -1.380408000     -2.230595000
C        0.741853000     -2.285622000     -2.136987000
H       -0.274085000     -1.992289000     -1.918466000
C        1.249487000     -3.605145000     -2.296081000
H        0.671764000     -4.516778000     -2.211601000
C        2.659608000     -3.520644000     -2.496104000
H        3.340387000     -4.356790000     -2.595263000
C        3.030681000     -2.145990000     -2.467891000
H        4.034244000     -1.757798000     -2.566639000
C        2.259746000      1.880216000      0.130791000
C        2.816284000      1.095967000     -0.896550000
C        4.165216000      0.752846000     -0.913449000
H        4.546188000      0.177655000     -1.746757000
C        4.994626000      1.108135000      0.145969000
C        4.424622000      1.873933000      1.177284000
H        5.066460000      2.163793000      2.001420000
C        3.093069000      2.288425000      1.205490000
C        2.527335000      3.144165000      2.346372000
C        1.985956000      4.471556000      1.777443000
H        1.594673000      5.093630000      2.593207000
H        1.181692000      4.294057000      1.060090000
H        2.785305000      5.031583000      1.277042000
C        1.391891000      2.388754000      3.065022000
H        1.744132000      1.419964000      3.438901000
H        0.539969000      2.212813000      2.406036000
H        1.039966000      2.975069000      3.923901000
C        3.598867000      3.481776000      3.393528000
H        4.433639000      4.046631000      2.960932000
H        4.000270000      2.582184000      3.876072000
H        3.153336000      4.103301000      4.178780000
C        6.460889000      0.676328000      0.231995000
C        6.868369000     -0.215046000     -0.948808000
H        7.916351000     -0.517985000     -0.841810000
H        6.773033000      0.308542000     -1.907383000
H        6.260505000     -1.127555000     -0.990987000
C        7.368425000      1.920277000      0.240452000
H        7.144238000      2.576419000      1.088646000
H        7.234280000      2.503622000     -0.677654000
H        8.424007000      1.628609000      0.312238000
C        6.677298000     -0.127736000      1.528841000
H        7.719385000     -0.463432000      1.603737000
H        6.028438000     -1.011043000      1.550712000
H        6.455522000      0.468219000      2.420406000
C       -3.119913000      1.081881000      1.713642000
H       -3.865344000      0.806117000      0.953474000
H       -2.669354000      1.112846000     -3.616646000
H       -1.452961000      2.176495000     -4.372621000
H       -0.993403000      0.557358000     -3.793830000
H       -3.033133000      0.241795000      2.417172000
H       -3.497418000      1.956050000      2.268731000
C       -5.414529000      5.223768000      0.833311000
C       -5.621640000      3.779787000      0.375263000
C       -4.869440000      3.408350000     -0.893039000
C       -3.960623000      5.600306000      1.121278000
C       -3.025174000      5.476938000     -0.096671000
C       -2.587731000      4.059452000     -0.348199000
H       -5.808213000      5.901317000      0.060968000
H       -5.325446000      3.074591000      1.161585000
H       -4.961348000      4.181571000     -1.666503000
H       -3.563345000      4.989934000      1.943123000
H       -2.107572000      6.047434000      0.060204000
H       -6.014603000      5.402769000      1.733996000
H       -6.689846000      3.610976000      0.187136000
H       -5.240532000      2.469362000     -1.306781000
H       -3.925634000      6.640668000      1.464502000
H       -3.517320000      5.878766000     -0.993005000
O       -3.478120000      3.124639000     -0.661067000
O       -1.418058000      3.720182000     -0.228507000
Zr      -0.800344000      1.413971000     -0.518036000
Se       1.608028000      0.509671000     -2.259863000
Se       0.124075000     -0.709618000      1.465755000
120
TS1fred  E = -7210.1058353 Imaginary frequency  =213.10i
Fe      -2.020086000      2.282593000     -1.578492000
O        1.753583000     -2.506178000     -1.253159000
O        1.525861000     -0.642538000      2.153791000
O        1.717349000      0.334741000     -0.494445000
O       -0.818016000     -2.079475000      0.812232000
C        2.272227000     -2.164585000     -2.508440000
C        2.020886000      1.527511000      0.038437000
C        3.217192000      2.204686000     -0.306050000
C        3.443722000      3.461337000      0.266194000
H        4.353877000      3.978702000     -0.003803000
C        2.583313000      4.083941000      1.178335000
C        1.430117000      3.383692000      1.532090000
H        0.738613000      3.792163000      2.263973000
C        1.145324000      2.148841000      0.956181000
C        4.238159000      1.569573000     -1.261454000
C        5.464467000      2.468159000     -1.482942000
H        6.157502000      1.968078000     -2.168403000
H        6.009083000      2.660249000     -0.551351000
H        5.196850000      3.430444000     -1.935077000
C        4.742557000      0.238925000     -0.668680000
H        3.938196000     -0.483735000     -0.529402000
H        5.221834000      0.405321000      0.302716000
H        5.486412000     -0.212085000     -1.337359000
C        3.586793000      1.329352000     -2.636632000
H        4.312334000      0.883008000     -3.327659000
H        3.247850000      2.276702000     -3.073729000
H        2.734998000      0.653045000     -2.557337000
C        2.860657000      5.458939000      1.793751000
C        4.165855000      6.076828000      1.275336000
H        5.036768000      5.461201000      1.528152000
H        4.315501000      7.059627000      1.735183000
H        4.146935000      6.221389000      0.188597000
C        2.963283000      5.321978000      3.324863000
H        2.038553000      4.932325000      3.764603000
H        3.161783000      6.298336000      3.782385000
H        3.777994000      4.643334000      3.600862000
C        1.701838000      6.411364000      1.439242000
H        0.743501000      6.051596000      1.831708000
H        1.606734000      6.521185000      0.351980000
H        1.878298000      7.405689000      1.865854000
C       -1.693466000      2.298654000      0.542158000
C       -1.509148000      3.587269000     -0.053992000
H       -0.584348000      4.149466000     -0.043650000
C       -2.738945000      3.972779000     -0.667108000
H       -2.916489000      4.896540000     -1.203606000
C       -3.668939000      2.903482000     -0.492569000
H       -4.681071000      2.863161000     -0.874819000
C       -3.021671000      1.872730000      0.245965000
H       -3.444799000      0.910111000      0.501651000
C       -1.412851000      0.583484000     -2.594083000
C       -0.355961000      1.547224000     -2.626577000
H        0.606460000      1.414599000     -2.149104000
C       -0.833696000      2.706196000     -3.293069000
H       -0.288384000      3.633415000     -3.416817000
C       -2.179299000      2.471565000     -3.688317000
H       -2.832757000      3.186018000     -4.173419000
C       -2.546976000      1.168239000     -3.254647000
H       -3.512277000      0.703354000     -3.397470000
C       -2.104567000     -1.802320000      0.594884000
C       -2.523883000     -1.390020000     -0.684089000
C       -3.862899000     -1.148197000     -0.986632000
H       -4.136660000     -0.898313000     -2.003478000
C       -4.828272000     -1.215795000      0.012954000
C       -4.394352000     -1.602703000      1.293393000
H       -5.142559000     -1.677754000      2.073098000
C       -3.075975000     -1.921582000      1.623687000
C       -2.687215000     -2.399426000      3.029430000
C       -2.063691000     -3.807192000      2.936629000
H       -1.803174000     -4.163086000      3.940433000
H       -1.156104000     -3.804053000      2.329402000
H       -2.774538000     -4.517729000      2.499007000
C       -1.681665000     -1.423111000      3.669700000
H       -2.101132000     -0.410915000      3.722218000
H       -0.738088000     -1.380488000      3.123231000
H       -1.457697000     -1.744138000      4.694041000
C       -3.906498000     -2.487851000      3.959707000
H       -4.660564000     -3.191351000      3.587493000
H       -4.382558000     -1.511590000      4.112626000
H       -3.582477000     -2.847493000      4.942023000
C       -6.304191000     -0.892764000     -0.234199000
C       -6.556968000     -0.423424000     -1.673116000
H       -7.616705000     -0.180165000     -1.803836000
H       -6.306967000     -1.198024000     -2.407470000
H       -5.979998000      0.480787000     -1.910859000
C       -7.154477000     -2.150457000      0.026347000
H       -7.045892000     -2.505173000      1.056757000
H       -6.857842000     -2.966098000     -0.642217000
H       -8.216477000     -1.936720000     -0.142591000
C       -6.746197000      0.233575000      0.720008000
H       -7.801174000      0.481549000      0.555156000
H       -6.154845000      1.143204000      0.555677000
H       -6.634596000     -0.049643000      1.771563000
C        2.693990000     -0.398469000      2.895871000
H        3.208074000      0.490214000      2.504995000
H        3.306780000     -1.807360000     -2.424348000
H        2.241055000     -3.035803000     -3.177539000
H        1.675488000     -1.362803000     -2.962800000
H        2.431384000     -0.225056000      3.945668000
H        3.367733000     -1.262038000      2.829181000
C        4.423944000     -6.369728000     -0.439369000
C        5.424825000     -5.217302000     -0.548203000
C        4.881304000     -3.969201000     -1.227726000
C        3.121555000     -6.024507000      0.286642000
C        2.310981000     -4.917552000     -0.410985000
C        2.816068000     -3.546706000     -0.041455000
H        4.178144000     -6.723234000     -1.451594000
H        5.790886000     -4.925671000      0.444701000
H        4.322408000     -4.205262000     -2.140725000
H        3.322212000     -5.731061000      1.325261000
H        1.263300000     -4.940272000     -0.104032000
H        4.907995000     -7.211719000      0.069663000
H        6.299944000     -5.552790000     -1.119392000
H        5.687471000     -3.281807000     -1.491834000
H        2.495050000     -6.922288000      0.335228000
H        2.335279000     -5.051465000     -1.497648000
O        4.061061000     -3.186154000     -0.333259000
O        2.336251000     -2.966454000      1.005814000
Zr       1.037768000     -1.385808000      0.411441000
Se      -0.449663000      1.227105000      1.473449000
Se      -1.146626000     -1.202659000     -1.997719000
120
TS2fred  E = -7210.3138329  Imaginary frequency =202.70
Fe       0.770245000     -2.762098000     -1.641300000
O        0.913273000      4.758664000      0.533133000
O       -1.155906000      1.294341000      2.270561000
O       -1.957878000      0.654838000     -0.344170000
O        1.556902000      1.657894000      0.930392000
C        1.651481000      5.367800000     -0.518955000
C       -2.639442000     -0.390988000      0.146075000
C       -4.015644000     -0.577126000     -0.148495000
C       -4.664057000     -1.692499000      0.390356000
H       -5.710782000     -1.827833000      0.153853000
C       -4.048571000     -2.631267000      1.223969000
C       -2.702800000     -2.417848000      1.519314000
H       -2.166816000     -3.098989000      2.174523000
C       -2.006435000     -1.344410000      0.973825000
C       -4.769611000      0.424816000     -1.029756000
C       -6.244284000      0.045288000     -1.234470000
H       -6.723814000      0.799902000     -1.869012000
H       -6.797931000      0.011872000     -0.288638000
H       -6.355050000     -0.923559000     -1.735920000
C       -4.749174000      1.807471000     -0.347295000
H       -3.732905000      2.121928000     -0.106339000
H       -5.320815000      1.774232000      0.587851000
H       -5.203371000      2.566804000     -0.996732000
C       -4.115435000      0.465720000     -2.425083000
H       -4.601869000      1.220009000     -3.056434000
H       -4.222614000     -0.508582000     -2.917046000
H       -3.051786000      0.700062000     -2.366047000
C       -4.774010000     -3.848629000      1.804402000
C       -6.242981000     -3.916036000      1.366684000
H       -6.807960000     -3.039247000      1.704402000
H       -6.718140000     -4.802977000      1.801514000
H       -6.339643000     -3.989574000      0.276988000
C       -4.731632000     -3.786767000      3.342985000
H       -3.703845000     -3.782918000      3.721566000
H       -5.243691000     -4.654856000      3.776976000
H       -5.225335000     -2.878864000      3.707886000
C       -4.069154000     -5.132014000      1.323434000
H       -3.022843000     -5.165913000      1.646679000
H       -4.084824000     -5.195092000      0.228785000
H       -4.570377000     -6.021856000      1.724741000
C        0.507196000     -2.636370000      0.364134000
C       -0.209412000     -3.755177000     -0.165086000
H       -1.283260000     -3.880067000     -0.149197000
C        0.736883000     -4.618118000     -0.793604000
H        0.500282000     -5.523252000     -1.338730000
C        2.031735000     -4.039505000     -0.646250000
H        2.956136000     -4.427984000     -1.054500000
C        1.893233000     -2.822032000      0.078387000
H        2.685961000     -2.133013000      0.329034000
C        0.891107000     -0.958453000     -2.545640000
C       -0.464320000     -1.416728000     -2.539262000
H       -1.279935000     -0.923971000     -2.029547000
C       -0.504579000     -2.656600000     -3.236761000
H       -1.376614000     -3.288097000     -3.349235000
C        0.816460000     -2.963838000     -3.679863000
H        1.121428000     -3.866899000     -4.193419000
C        1.681038000     -1.910934000     -3.265681000
H        2.747598000     -1.861369000     -3.433233000
C        2.620274000      0.907424000      0.649380000
C        2.778322000      0.381649000     -0.644802000
C        3.895451000     -0.368201000     -1.001378000
H        3.979559000     -0.726674000     -2.018518000
C        4.857164000     -0.691567000     -0.048689000
C        4.679338000     -0.173876000      1.245616000
H        5.429709000     -0.412246000      1.990708000
C        3.604945000      0.628466000      1.630629000
C        3.468998000      1.192362000      3.050213000
C        3.432686000      2.733478000      2.990049000
H        3.340415000      3.143210000      4.003913000
H        2.587937000      3.090754000      2.397036000
H        4.359543000      3.122731000      2.550466000
C        2.179401000      0.664269000      3.710122000
H        2.171610000     -0.432160000      3.723343000
H        1.280999000      1.006011000      3.193652000
H        2.124345000      1.015792000      4.748411000
C        4.650845000      0.783845000      3.941843000
H        5.608753000      1.144910000      3.547809000
H        4.713799000     -0.303933000      4.068261000
H        4.519158000      1.221712000      4.937767000
C        6.051789000     -1.599059000     -0.354495000
C        6.036601000     -2.101597000     -1.804433000
H        6.896644000     -2.758228000     -1.978901000
H        6.101011000     -1.275868000     -2.522989000
H        5.128612000     -2.678426000     -2.020618000
C        7.363830000     -0.828418000     -0.119057000
H        7.446872000     -0.479060000      0.915840000
H        7.421059000      0.048700000     -0.773767000
H        8.230044000     -1.469447000     -0.325987000
C        6.001986000     -2.828296000      0.573945000
H        6.843903000     -3.500714000      0.366316000
H        5.070882000     -3.388254000      0.427825000
H        6.055803000     -2.544045000      1.630139000
C       -2.312559000      1.581059000      3.001038000
H       -3.185511000      1.091735000      2.543635000
H        1.471868000      4.830588000     -1.454179000
H        1.409779000      6.431150000     -0.628710000
H        2.699221000      5.263805000     -0.234718000
H       -2.203866000      1.209069000      4.027935000
H       -2.488675000      2.665365000      3.033036000
C       -2.933272000      4.911942000     -1.987234000
C       -2.360618000      3.582880000     -2.476865000
C       -0.853308000      3.412407000     -2.360736000
C       -2.692700000      5.252853000     -0.512402000
C       -1.253083000      5.658588000     -0.179368000
C       -0.408212000      4.558937000      0.406808000
H       -2.544823000      5.732263000     -2.610820000
H       -2.816671000      2.760434000     -1.922104000
H       -0.332983000      4.277998000     -2.803909000
H       -2.982193000      4.412008000      0.127948000
H       -1.241758000      6.437484000      0.597167000
H       -4.018077000      4.892777000     -2.158043000
H       -2.641726000      3.444577000     -3.530499000
H       -0.547520000      2.529384000     -2.941747000
H       -3.352668000      6.086526000     -0.244575000
H       -0.759945000      6.089846000     -1.055917000
O       -0.419762000      3.244104000     -1.034378000
O       -0.887195000      3.758673000      1.268631000
Zr      -0.417755000      1.740234000      0.502544000
Se       1.373973000      0.759909000     -1.887957000
Se      -0.148879000     -1.161438000      1.388471000
138
5fred  E = -7595.3481912
Fe       1.332405000     -3.382249000      0.200997000
O       -5.575836000      1.359777000      0.057595000
O        0.851441000      2.555040000     -1.180744000
O        1.942562000      0.851610000      0.844757000
O       -1.362729000      0.072348000     -0.768995000
C       -5.691110000     -0.018418000      0.409699000
C        3.129076000      0.577081000      0.317038000
C        4.331426000      0.891103000      1.003620000
C        5.541146000      0.522156000      0.407286000
H        6.454437000      0.751502000      0.940013000
C        5.646031000     -0.111212000     -0.837110000
C        4.453817000     -0.370388000     -1.514466000
H        4.464251000     -0.830203000     -2.498969000
C        3.226859000     -0.054702000     -0.942167000
C        4.290789000      1.634778000      2.345280000
C        5.694443000      1.897072000      2.910294000
H        5.605665000      2.436224000      3.860629000
H        6.301265000      2.514764000      2.237298000
H        6.237977000      0.965895000      3.111055000
C        3.605980000      3.001412000      2.144215000
H        2.592122000      2.883305000      1.757581000
H        4.176470000      3.615702000      1.437026000
H        3.553579000      3.542375000      3.098049000
C        3.517573000      0.805118000      3.387777000
H        3.483631000      1.337837000      4.346856000
H        4.009245000     -0.161035000      3.553841000
H        2.493126000      0.622331000      3.062419000
C        6.983683000     -0.512081000     -1.466768000
C        8.179130000     -0.165074000     -0.569630000
H        8.249443000      0.913378000     -0.385400000
H        9.110109000     -0.478162000     -1.056346000
H        8.122753000     -0.676839000      0.398380000
C        7.160440000      0.221446000     -2.809814000
H        6.357688000     -0.022294000     -3.514140000
H        8.112374000     -0.057623000     -3.279181000
H        7.156044000      1.307354000     -2.661207000
C        6.992641000     -2.033963000     -1.710061000
H        6.190359000     -2.340528000     -2.390518000
H        6.859675000     -2.577507000     -0.767179000
H        7.944429000     -2.348864000     -2.156364000
C        1.483037000     -2.306716000     -1.527646000
C        2.565860000     -3.232436000     -1.417445000
H        3.612443000     -2.968252000     -1.349821000
C        2.011073000     -4.542923000     -1.331822000
H        2.571316000     -5.457421000     -1.182117000
C        0.590929000     -4.427717000     -1.391087000
H       -0.121341000     -5.237470000     -1.297084000
C        0.261587000     -3.047818000     -1.511545000
H       -0.734236000     -2.633419000     -1.540271000
C        0.474880000     -2.469796000      1.803475000
C        1.887190000     -2.254508000      1.814964000
H        2.371314000     -1.293617000      1.746998000
C        2.517223000     -3.529481000      1.861660000
H        3.584611000     -3.705101000      1.821389000
C        1.500266000     -4.530334000      1.879687000
H        1.660277000     -5.601027000      1.856014000
C        0.233592000     -3.877705000      1.848961000
H       -0.736542000     -4.353582000      1.807258000
C       -2.167167000     -0.943574000     -0.540497000
C       -2.116338000     -1.634129000      0.689728000
C       -2.962087000     -2.705414000      0.977185000
H       -2.898484000     -3.162956000      1.958341000
C       -3.858584000     -3.172432000      0.020824000
C       -3.879653000     -2.500219000     -1.213829000
H       -4.577274000     -2.854748000     -1.964062000
C       -3.088078000     -1.398270000     -1.530915000
C       -3.183253000     -0.699114000     -2.893447000
C       -3.570294000      0.778492000     -2.693499000
H       -3.620912000      1.283182000     -3.667648000
H       -2.837799000      1.293311000     -2.070933000
H       -4.549559000      0.869552000     -2.211355000
C       -1.826840000     -0.781755000     -3.619698000
H       -1.526425000     -1.824529000     -3.776906000
H       -1.045873000     -0.276628000     -3.049084000
H       -1.896781000     -0.298345000     -4.602235000
C       -4.240369000     -1.344900000     -3.800341000
H       -5.244250000     -1.294217000     -3.360834000
H       -4.009848000     -2.393658000     -4.024592000
H       -4.273805000     -0.805688000     -4.753828000
C       -4.807638000     -4.348050000      0.265225000
C       -4.619511000     -4.963431000      1.657884000
H       -5.312147000     -5.802450000      1.790305000
H       -4.823276000     -4.238363000      2.454635000
H       -3.602360000     -5.349680000      1.795874000
C       -6.264412000     -3.859878000      0.147666000
H       -6.471802000     -3.438736000     -0.842211000
H       -6.472906000     -3.083568000      0.893481000
H       -6.965449000     -4.687889000      0.311668000
C       -4.546826000     -5.445909000     -0.783564000
H       -5.217685000     -6.299176000     -0.622950000
H       -3.513011000     -5.804661000     -0.717736000
H       -4.709431000     -5.082551000     -1.803874000
C        1.910812000      3.466190000     -1.139513000
H        1.729210000      4.250642000     -0.389068000
H       -4.719860000     -0.504294000      0.521362000
H       -6.277233000     -0.138463000      1.329007000
H       -6.219849000     -0.492319000     -0.418331000
H        2.857683000      2.968242000     -0.887498000
H        2.028258000      3.945788000     -2.122279000
C       -2.383153000      2.044480000      3.828324000
C       -1.047899000      2.752795000      4.085260000
C        0.075210000      2.189013000      3.216686000
C       -3.144928000      2.643926000      2.637007000
C       -3.942500000      1.596361000      1.875832000
C       -4.764351000      2.186937000      0.754263000
H       -2.178433000      0.979969000      3.644395000
H       -1.155707000      3.830829000      3.901713000
H        0.290500000      1.159317000      3.546533000
H       -2.433088000      3.096708000      1.946180000
H       -4.597123000      1.026449000      2.550161000
H       -3.014361000      2.076229000      4.726074000
H       -0.739905000      2.638602000      5.133854000
H        0.997816000      2.767300000      3.362346000
H       -3.812786000      3.446274000      2.973020000
H       -3.256442000      0.858563000      1.435071000
O       -0.263117000      2.179348000      1.859338000
O       -4.735067000      3.356653000      0.439532000
C       -1.592739000      6.346123000     -2.696974000
C       -0.590439000      6.478783000     -1.548914000
C       -1.137830000      6.090469000     -0.181969000
C       -2.155230000      4.937144000     -2.888595000
C       -2.906903000      4.401017000     -1.655309000
C       -1.944746000      3.857928000     -0.639641000
H       -2.428969000      7.038353000     -2.518455000
H        0.300475000      5.867623000     -1.740199000
H       -2.144828000      6.491432000     -0.011987000
H       -1.351921000      4.237155000     -3.154941000
H       -3.565146000      3.573770000     -1.918692000
H       -1.113355000      6.674272000     -3.627771000
H       -0.251584000      7.521130000     -1.485678000
H       -0.488304000      6.458020000      0.614829000
H       -2.855246000      4.944188000     -3.731903000
H       -3.536590000      5.177784000     -1.207516000
O       -1.139874000      4.667176000      0.035191000
O       -1.831743000      2.651669000     -0.452579000
Zr       0.048742000      1.305883000      0.130586000
Se       1.602915000     -0.432401000     -1.865708000
Se      -0.804233000     -1.063486000      1.957294000
138
TS3fred  E = -7595.3326393 Imaginary frequency = 211.73
Fe      -0.845790000     -3.296389000     -1.513940000
O        5.746111000      0.931480000      0.265966000
O       -1.048580000      1.190049000      2.355868000
O       -1.886760000      0.973561000     -0.368385000
O        1.671892000      0.586807000      1.032941000
C        5.992402000     -0.245223000     -0.497420000
C       -2.980103000      0.328236000      0.049287000
C       -4.264410000      0.752190000     -0.371244000
C       -5.372823000      0.037237000      0.093479000
H       -6.353477000      0.358675000     -0.230667000
C       -5.289651000     -1.056331000      0.962640000
C       -4.013202000     -1.442426000      1.374169000
H       -3.883580000     -2.272966000      2.062584000
C       -2.877934000     -0.788427000      0.907294000
C       -4.418568000      1.962672000     -1.303819000
C       -5.889686000      2.247114000     -1.641839000
H       -5.945250000      3.112907000     -2.311872000
H       -6.478667000      2.485403000     -0.748053000
H       -6.365175000      1.403202000     -2.156111000
C       -3.843625000      3.222890000     -0.626836000
H       -2.776856000      3.127298000     -0.423607000
H       -4.357019000      3.420481000      0.321741000
H       -3.987206000      4.096156000     -1.276990000
C       -3.679333000      1.698571000     -2.630514000
H       -3.795267000      2.556908000     -3.304939000
H       -4.090452000      0.814959000     -3.133667000
H       -2.613514000      1.537195000     -2.461716000
C       -6.515058000     -1.826318000      1.464955000
C       -7.828275000     -1.264597000      0.904513000
H       -7.984243000     -0.221521000      1.203826000
H       -8.673339000     -1.848235000      1.287651000
H       -7.858956000     -1.317301000     -0.190225000
C       -6.575565000     -1.748975000      3.002293000
H       -5.681595000     -2.179065000      3.466513000
H       -7.445941000     -2.299399000      3.381365000
H       -6.656180000     -0.707693000      3.334589000
C       -6.398832000     -3.300374000      1.030322000
H       -5.501659000     -3.775499000      1.442394000
H       -6.349297000     -3.378965000     -0.062319000
H       -7.267449000     -3.875074000      1.375795000
C       -1.112623000     -3.043894000      0.480311000
C       -2.193682000     -3.795135000     -0.077604000
H       -3.227984000     -3.481284000     -0.108429000
C       -1.646545000     -4.972824000     -0.668620000
H       -2.203346000     -5.718103000     -1.222672000
C       -0.234689000     -4.954195000     -0.469851000
H        0.472677000     -5.685470000     -0.839987000
C        0.095073000     -3.769421000      0.247853000
H        1.086709000     -3.444505000      0.526633000
C        0.006231000     -1.696227000     -2.401569000
C       -1.419227000     -1.585042000     -2.455462000
H       -1.997624000     -0.806441000     -1.981145000
C       -1.914498000     -2.717461000     -3.160168000
H       -2.959325000     -2.956866000     -3.311031000
C       -0.804169000     -3.522999000     -3.551209000
H       -0.857442000     -4.478312000     -4.057849000
C        0.387159000     -2.888960000     -3.097831000
H        1.392447000     -3.263311000     -3.228356000
C        2.330372000     -0.549731000      0.806641000
C        2.236707000     -1.164333000     -0.455719000
C        2.926514000     -2.335110000     -0.761982000
H        2.830160000     -2.752886000     -1.754365000
C        3.684108000     -2.977232000      0.212805000
C        3.759276000     -2.362382000      1.474369000
H        4.354367000     -2.850687000      2.237186000
C        3.119361000     -1.168612000      1.811025000
C        3.207808000     -0.565799000      3.217853000
C        3.762558000      0.869835000      3.147691000
H        3.833829000      1.286220000      4.160576000
H        3.120738000      1.521381000      2.553829000
H        4.759180000      0.885231000      2.695888000
C        1.804288000     -0.563006000      3.857971000
H        1.394005000     -1.579410000      3.900835000
H        1.099859000      0.065257000      3.309728000
H        1.867015000     -0.179318000      4.884290000
C        4.136732000     -1.381233000      4.129608000
H        5.161350000     -1.420923000      3.739833000
H        3.777698000     -2.407226000      4.278305000
H        4.179284000     -0.904996000      5.115483000
C        4.396513000     -4.308109000     -0.039718000
C        4.129177000     -4.843929000     -1.452789000
H        4.637674000     -5.805271000     -1.588193000
H        4.503930000     -4.161996000     -2.225664000
H        3.057907000     -5.005793000     -1.625371000
C        5.915338000     -4.122560000      0.132034000
H        6.166706000     -3.755106000      1.132905000
H        6.302164000     -3.401257000     -0.597453000
H        6.441028000     -5.073785000     -0.018180000
C        3.886614000     -5.355292000      0.969328000
H        4.375013000     -6.322717000      0.797959000
H        2.803811000     -5.494553000      0.869946000
H        4.089996000     -5.058699000      2.003526000
C       -2.037209000      1.871449000      3.075222000
H       -1.821117000      2.947896000      3.097046000
H        5.080549000     -0.833439000     -0.631676000
H        6.436319000     -0.011929000     -1.472869000
H        6.703127000     -0.829707000      0.088940000
H       -3.020639000      1.716487000      2.607825000
H       -2.074054000      1.489558000      4.103407000
C        2.476113000      2.711921000     -3.118994000
C        1.190657000      3.553162000     -3.105503000
C        0.037751000      2.995319000     -2.261061000
C        3.213572000      2.765922000     -1.781125000
C        4.318861000      1.739884000     -1.582017000
C        4.899297000      1.883777000     -0.184319000
H        2.221011000      1.674934000     -3.369468000
H        1.430893000      4.572755000     -2.770404000
H       -0.275054000      2.024143000     -2.672599000
H        2.491779000      2.610000000     -0.981020000
H        5.132390000      1.850320000     -2.314705000
H        3.133144000      3.069463000     -3.924747000
H        0.807812000      3.655672000     -4.130886000
H       -0.839379000      3.657714000     -2.341706000
H        3.625252000      3.769873000     -1.623883000
H        3.924650000      0.725200000     -1.716622000
O        0.359719000      2.829953000     -0.903123000
O        4.657396000      2.821203000      0.541333000
C        1.113793000      7.383984000      0.482749000
C       -0.355274000      7.317737000      0.057813000
C       -0.712689000      6.118383000     -0.810504000
C        1.630004000      6.141512000      1.213119000
C        1.564924000      4.866597000      0.354371000
C        0.192755000      4.246175000      0.416088000
H        1.733460000      7.543547000     -0.412411000
H       -1.010597000      7.295337000      0.938434000
H        0.018060000      5.957804000     -1.611942000
H        1.078801000      5.984055000      2.149377000
H        2.268182000      4.112761000      0.713217000
H        1.258960000      8.267203000      1.117659000
H       -0.610500000      8.227106000     -0.502504000
H       -1.694186000      6.249576000     -1.271866000
H        2.676874000      6.303875000      1.493608000
H        1.842837000      5.094570000     -0.676976000
O       -0.868280000      4.923183000     -0.028452000
O       -0.064625000      3.423178000      1.360154000
Zr      -0.149110000      1.396749000      0.616644000
Se      -1.151005000     -1.406494000      1.467966000
Se       1.100621000     -0.296478000     -1.722966000
138
TS4fred  E = -7595.3216284 Imaginary frequency =282.02i
Fe       2.527595000      2.787394000     -1.137543000
O       -7.155356000     -1.159986000      3.462355000
O        0.118799000     -1.752274000      1.891460000
O        1.767225000     -1.624105000     -0.387819000
O       -1.643914000      0.097200000      0.210137000
C       -7.768679000      0.090717000      3.176849000
C        2.833415000     -1.439649000      0.401920000
C        3.975583000     -2.275112000      0.298779000
C        5.060599000     -2.019229000      1.142496000
H        5.929987000     -2.656255000      1.050931000
C        5.084241000     -1.003576000      2.103776000
C        3.940998000     -0.211906000      2.207249000
H        3.884763000      0.582676000      2.946196000
C        2.853747000     -0.403929000      1.361179000
C        4.005163000     -3.435860000     -0.701888000
C        5.332243000     -4.209212000     -0.671988000
H        5.290872000     -5.022166000     -1.406337000
H        5.525394000     -4.661867000      0.307800000
H        6.185547000     -3.572429000     -0.934420000
C        2.887289000     -4.434526000     -0.339337000
H        1.910354000     -3.948933000     -0.304571000
H        3.079895000     -4.875411000      0.645983000
H        2.844804000     -5.249866000     -1.073009000
C        3.830679000     -2.887628000     -2.132019000
H        3.817226000     -3.709710000     -2.858719000
H        4.667416000     -2.225464000     -2.385571000
H        2.904347000     -2.320624000     -2.234757000
C        6.283257000     -0.735378000      3.018041000
C        7.443975000     -1.704464000      2.757973000
H        7.152577000     -2.745384000      2.941129000
H        8.277783000     -1.471557000      3.430305000
H        7.816410000     -1.626553000      1.729665000
C        5.851679000     -0.884148000      4.489251000
H        5.052914000     -0.182228000      4.751783000
H        6.698650000     -0.691313000      5.159760000
H        5.482958000     -1.897633000      4.684239000
C        6.790819000      0.699444000      2.775307000
H        6.017474000      1.445244000      2.990259000
H        7.101491000      0.828608000      1.731615000
H        7.652411000      0.918710000      3.418489000
C        2.137686000      2.341352000      0.801943000
C        3.521827000      2.656359000      0.629522000
H        4.347315000      1.977740000      0.794276000
C        3.603239000      3.984864000      0.116120000
H        4.513513000      4.493856000     -0.174996000
C        2.276832000      4.490150000     -0.020444000
H        1.998316000      5.453271000     -0.429014000
C        1.371388000      3.480872000      0.413233000
H        0.293544000      3.543494000      0.408358000
C        1.436447000      1.712437000     -2.459402000
C        2.674244000      1.048518000     -2.188067000
H        2.763180000      0.076308000     -1.724620000
C        3.727610000      1.931831000     -2.555703000
H        4.784408000      1.746012000     -2.412477000
C        3.147947000      3.134828000     -3.058636000
H        3.688572000      4.019860000     -3.369680000
C        1.731054000      2.999710000     -3.011970000
H        1.010586000      3.749903000     -3.305759000
C       -1.794714000      1.401390000     -0.003405000
C       -1.239318000      1.987313000     -1.154571000
C       -1.409094000      3.337861000     -1.446003000
H       -0.981838000      3.731309000     -2.358806000
C       -2.071643000      4.172315000     -0.550257000
C       -2.611083000      3.577546000      0.603208000
H       -3.139032000      4.218488000      1.300220000
C       -2.514485000      2.219012000      0.905014000
C       -3.156914000      1.608268000      2.156265000
C       -4.169823000      0.529617000      1.725193000
H       -4.649178000      0.088504000      2.608331000
H       -3.686281000     -0.270825000      1.161776000
H       -4.947685000      0.977511000      1.093152000
C       -2.080929000      0.980755000      3.064109000
H       -1.328460000      1.727084000      3.344983000
H       -1.571133000      0.145414000      2.581881000
H       -2.545902000      0.603571000      3.983711000
C       -3.915337000      2.657169000      2.982499000
H       -4.719676000      3.132521000      2.406819000
H       -3.250207000      3.442276000      3.361939000
H       -4.373066000      2.169041000      3.850613000
C       -2.196136000      5.683279000     -0.763670000
C       -1.494635000      6.142627000     -2.048885000
H       -1.591723000      7.228952000     -2.157176000
H       -1.934833000      5.681657000     -2.941085000
H       -0.423766000      5.904717000     -2.029167000
C       -3.682529000      6.075339000     -0.852615000
H       -4.226556000      5.805451000      0.059188000
H       -4.167575000      5.568097000     -1.694533000
H       -3.787998000      7.158037000     -0.996447000
C       -1.539914000      6.416057000      0.422854000
H       -1.605641000      7.502881000      0.286837000
H       -0.481638000      6.143896000      0.510493000
H       -2.025262000      6.169815000      1.373152000
C        0.511458000     -2.858109000      2.652786000
H       -0.123397000     -3.725497000      2.425417000
H       -7.047760000      0.808314000      2.767306000
H       -8.617273000     -0.011073000      2.489952000
H       -8.133470000      0.464192000      4.135802000
H        1.559421000     -3.115391000      2.438720000
H        0.420435000     -2.622539000      3.720576000
C       -6.108955000     -1.757279000     -1.359427000
C       -5.163246000     -2.434931000     -2.358969000
C       -3.713538000     -1.983657000     -2.266333000
C       -5.993001000     -2.275737000      0.074493000
C       -6.903601000     -1.513868000      1.031318000
C       -6.703929000     -1.964986000      2.465866000
H       -5.920042000     -0.673056000     -1.374913000
H       -5.211039000     -3.526562000     -2.242944000
H       -3.634175000     -0.894298000     -2.351259000
H       -4.963483000     -2.184965000      0.427133000
H       -7.963540000     -1.659295000      0.771628000
H       -7.143383000     -1.889986000     -1.707404000
H       -5.496789000     -2.214039000     -3.382409000
H       -3.107714000     -2.418726000     -3.066017000
H       -6.233899000     -3.344627000      0.113503000
H       -6.718208000     -0.438467000      0.942747000
O       -3.142816000     -2.294847000     -0.991535000
O       -6.178954000     -3.008463000      2.766232000
C       -0.277029000     -5.159605000     -3.011163000
C        0.538028000     -3.876815000     -3.165261000
C       -0.241084000     -2.572242000     -3.117537000
C       -1.009735000     -5.339070000     -1.675433000
C       -2.299811000     -4.528168000     -1.536923000
C       -2.149084000     -3.191061000     -0.862326000
H       -1.004103000     -5.239530000     -3.834426000
H        1.293866000     -3.833112000     -2.378127000
H       -1.052124000     -2.579411000     -3.864691000
H       -0.345237000     -5.096567000     -0.837524000
H       -3.010050000     -5.051082000     -0.880663000
H        0.410696000     -6.006647000     -3.136470000
H        1.080726000     -3.911885000     -4.120760000
H        0.431693000     -1.744820000     -3.388837000
H       -1.268314000     -6.399428000     -1.569002000
H       -2.798636000     -4.420298000     -2.505359000
O       -0.781239000     -2.303920000     -1.848879000
O       -1.535570000     -3.105942000      0.251901000
Zr      -0.238894000     -1.350331000      0.005151000
Se       1.346484000      0.760626000      1.528828000
Se      -0.236654000      0.822460000     -2.292519000
