39
cat1-im1
Cr       0.314161000      0.894931000     -0.049213000
N       -1.665044000      0.075528000     -0.192848000
C       -2.520033000      0.399015000     -1.181570000
H       -2.164950000      1.118134000     -1.905422000
C       -3.777879000     -0.156657000     -1.298601000
H       -4.424227000      0.141388000     -2.111868000
C       -4.175851000     -1.102604000     -0.361143000
H       -5.152802000     -1.563896000     -0.422591000
C       -3.297085000     -1.452410000      0.650062000
H       -3.570350000     -2.192721000      1.390148000
C       -2.046009000     -0.848546000      0.719894000
C       -1.067498000     -1.192504000      1.821786000
H       -1.441254000     -0.784920000      2.765363000
H       -1.043934000     -2.277603000      1.953416000
C        0.303545000     -0.654638000      1.544897000
C        0.889264000      0.486384000      2.125234000
H        0.459236000      1.069442000      2.926323000
C        2.081821000      0.799803000      1.424749000
H        2.749251000      1.617078000      1.648884000
C        2.335150000     -0.247094000      0.481231000
C        1.215291000     -1.147318000      0.532185000
C        3.410606000     -0.504414000     -0.399608000
H        4.264944000      0.159274000     -0.430630000
C        3.359203000     -1.625917000     -1.185539000
H        4.182450000     -1.853107000     -1.849842000
C        2.250645000     -2.510472000     -1.142086000
H        2.257878000     -3.387871000     -1.775353000
C        1.184568000     -2.284354000     -0.310004000
H        0.353692000     -2.977356000     -0.278400000
C        0.627320000      0.916501000     -2.086896000
H       -0.047573000      1.613195000     -2.592891000
H        1.654820000      1.216880000     -2.302697000
H        0.467495000     -0.085018000     -2.490885000
C        0.701384000      3.413124000     -0.163571000
C       -0.579665000      3.173531000      0.163027000
H       -1.351896000      3.123923000     -0.594355000
H       -0.910351000      3.166960000      1.195075000
H        1.452055000      3.589970000      0.595246000
H        1.012278000      3.530632000     -1.192755000
39
cat-ts1
Cr       0.292639000      0.921591000      0.170098000
N       -1.649646000      0.074715000     -0.167908000
C       -2.502432000      0.511424000     -1.112693000
H       -2.160573000      1.334519000     -1.725167000
C       -3.748130000     -0.047200000     -1.316028000
H       -4.395001000      0.342333000     -2.089191000
C       -4.134602000     -1.113066000     -0.511577000
H       -5.102126000     -1.579753000     -0.642358000
C       -3.259605000     -1.573398000      0.458376000
H       -3.528230000     -2.404617000      1.096606000
C       -2.019789000     -0.963345000      0.617926000
C       -1.043860000     -1.415334000      1.682868000
H       -1.427751000     -1.109856000      2.660524000
H       -1.013075000     -2.508016000      1.702495000
C        0.326657000     -0.840178000      1.473919000
C        0.924628000      0.213973000      2.202766000
H        0.497936000      0.690797000      3.072288000
C        2.110388000      0.615345000      1.542864000
H        2.775319000      1.402007000      1.863783000
C        2.360697000     -0.312786000      0.476163000
C        1.241695000     -1.210100000      0.414352000
C        3.418191000     -0.440394000     -0.448805000
H        4.275792000      0.218054000     -0.396890000
C        3.347268000     -1.431974000     -1.396965000
H        4.158860000     -1.557603000     -2.101623000
C        2.238682000     -2.310657000     -1.466727000
H        2.229338000     -3.084046000     -2.223369000
C        1.191184000     -2.209880000     -0.583552000
H        0.359132000     -2.900494000     -0.637179000
C        0.810338000      1.640214000     -1.830524000
C       -0.000636000      3.168231000     -0.570211000
C       -0.286893000      2.862536000      0.773514000
H       -1.324701000      2.801358000      1.082312000
H        0.407017000      3.190319000      1.537831000
H        0.884661000      3.740965000     -0.808098000
H       -0.824478000      3.335548000     -1.248652000
H        1.876028000      1.851269000     -1.817571000
H        0.342225000      2.169659000     -2.651815000
H        0.651142000      0.565895000     -2.014925000
39
cat1-im2
Cr      -0.196544000      0.036682000     -0.914725000
N        1.803891000     -0.075070000     -0.281372000
C        2.776315000      0.760396000     -0.692446000
H        2.478518000      1.549554000     -1.369864000
C        4.087906000      0.637104000     -0.281329000
H        4.834145000      1.329350000     -0.644266000
C        4.411715000     -0.387086000      0.600996000
H        5.429210000     -0.514769000      0.946529000
C        3.413801000     -1.247473000      1.030156000
H        3.636566000     -2.055758000      1.713828000
C        2.111729000     -1.078669000      0.573974000
C        0.989469000     -1.994961000      1.023489000
H        1.336873000     -3.030153000      0.982583000
H        0.776932000     -1.793906000      2.076929000
C       -0.254748000     -1.820773000      0.197447000
C       -0.400541000     -2.227322000     -1.156122000
H        0.330307000     -2.785469000     -1.722615000
C       -1.582133000     -1.673258000     -1.674277000
H       -1.933358000     -1.771560000     -2.690714000
C       -2.288181000     -1.020730000     -0.603610000
C       -1.472010000     -1.129768000      0.578323000
C       -3.538075000     -0.366197000     -0.544638000
H       -4.163352000     -0.297356000     -1.425404000
C       -3.951792000      0.150703000      0.658935000
H       -4.915985000      0.636045000      0.730941000
C       -3.146117000      0.051608000      1.817626000
H       -3.515428000      0.462755000      2.747943000
C       -1.916127000     -0.564203000      1.791981000
H       -1.322035000     -0.641662000      2.693301000
C       -0.544210000      2.007386000     -0.639584000
H       -0.181534000      2.272909000     -1.660236000
H       -1.635228000      2.111894000     -0.649545000
C        0.073927000      2.913592000      0.413762000
H        1.160680000      2.792916000      0.436687000
H       -0.287161000      2.597858000      1.397595000
C       -0.256644000      4.397839000      0.215858000
H       -1.335231000      4.565360000      0.234402000
H        0.119491000      4.762110000     -0.742617000
H        0.190681000      5.005879000      1.004282000
45
cat1-im3
Cr       0.202093000     -0.060093000      0.930127000
N       -1.732876000      0.031330000      0.003354000
C       -2.513639000      1.127528000      0.050123000
H       -2.118953000      1.972633000      0.595654000
C       -3.745458000      1.200174000     -0.567588000
H       -4.331523000      2.105338000     -0.495301000
C       -4.195785000      0.095890000     -1.281761000
H       -5.153765000      0.116624000     -1.784613000
C       -3.394892000     -1.031648000     -1.344152000
H       -3.711793000     -1.906288000     -1.896483000
C       -2.167600000     -1.047334000     -0.689028000
C       -1.283930000     -2.276456000     -0.711983000
H       -1.761762000     -3.061753000     -0.119342000
H       -1.235447000     -2.661983000     -1.733938000
C        0.087549000     -2.000103000     -0.175897000
C        0.563781000     -2.311390000      1.109794000
H        0.027072000     -2.883505000      1.852379000
C        1.810870000     -1.664060000      1.309944000
H        2.421975000     -1.729506000      2.196278000
C        2.206463000     -1.065454000      0.070777000
C        1.125837000     -1.252811000     -0.857543000
C        3.391637000     -0.416604000     -0.344695000
H        4.214577000     -0.282214000      0.345310000
C        3.491604000     -0.008825000     -1.650132000
H        4.402865000      0.460382000     -1.996789000
C        2.427315000     -0.199557000     -2.568006000
H        2.554925000      0.128802000     -3.591196000
C        1.250495000     -0.794139000     -2.188912000
H        0.451688000     -0.939301000     -2.904701000
C        0.446510000      0.445768000      3.461254000
C       -0.852544000      0.294337000      3.159980000
H       -1.472112000      1.143657000      2.902145000
H       -1.360302000     -0.652617000      3.299953000
H        1.035559000     -0.377513000      3.842211000
H        0.929141000      1.413244000      3.421776000
C        0.686488000      1.943470000      0.660756000
H        0.007435000      2.489863000      1.331125000
H        1.689713000      2.031684000      1.097245000
C        0.669110000      2.571541000     -0.728296000
H       -0.318355000      2.457671000     -1.187299000
H        1.365775000      2.042941000     -1.381258000
C        1.037111000      4.060668000     -0.715490000
H        2.038355000      4.213449000     -0.307255000
H        0.339470000      4.636799000     -0.103116000
H        1.019844000      4.478541000     -1.724190000
45
cat1-ts2
Cr       0.199562000      0.112619000      0.895931000
N       -1.738821000      0.172684000     -0.034372000
C       -2.360709000      1.310713000     -0.393580000
H       -1.829602000      2.230874000     -0.194191000
C       -3.605411000      1.331993000     -0.989722000
H       -4.059690000      2.275326000     -1.257570000
C       -4.242661000      0.121032000     -1.234610000
H       -5.217646000      0.095744000     -1.703419000
C       -3.608819000     -1.055066000     -0.870511000
H       -4.076642000     -2.014166000     -1.048643000
C       -2.356649000     -1.009063000     -0.265944000
C       -1.648085000     -2.269395000      0.180427000
H       -2.177764000     -2.677253000      1.046261000
H       -1.732205000     -3.026404000     -0.603919000
C       -0.212365000     -2.019211000      0.536296000
C        0.334619000     -1.926601000      1.836032000
H       -0.204941000     -2.107132000      2.753446000
C        1.665699000     -1.453985000      1.742712000
H        2.333089000     -1.281443000      2.572700000
C        2.026718000     -1.417543000      0.354026000
C        0.852551000     -1.743758000     -0.404690000
C        3.230549000     -1.106109000     -0.310714000
H        4.126548000     -0.879130000      0.252729000
C        3.247290000     -1.121364000     -1.684629000
H        4.167702000     -0.905032000     -2.211043000
C        2.087216000     -1.432526000     -2.434914000
H        2.148658000     -1.444413000     -3.515134000
C        0.898368000     -1.737277000     -1.817201000
H        0.024197000     -1.991644000     -2.403188000
C        0.306129000      2.176420000      2.031725000
C       -0.291546000      1.110605000      2.713685000
H       -1.372454000      1.073205000      2.791583000
H        0.252302000      0.624013000      3.513382000
H        1.291071000      2.512799000      2.323344000
H       -0.318370000      2.946357000      1.603797000
C        1.228870000      1.858233000      0.026326000
H        2.257229000      1.667528000      0.331543000
H        0.995939000      1.191476000     -0.823568000
C        1.050164000      3.294880000     -0.433069000
H        1.313939000      3.983845000      0.372995000
H        0.000991000      3.491024000     -0.676193000
C        1.909978000      3.621041000     -1.659940000
H        1.647831000      2.989687000     -2.511018000
H        2.970379000      3.473830000     -1.447490000
H        1.770259000      4.661150000     -1.958362000
45
cat1-im4
Cr       0.364880000     -0.346625000     -0.917063000
N        1.717896000      1.128521000     -0.273924000
C        1.694373000      2.409616000     -0.687097000
H        0.900308000      2.680771000     -1.369907000
C        2.621190000      3.344023000     -0.271749000
H        2.563875000      4.359542000     -0.636768000
C        3.612005000      2.943946000      0.617346000
H        4.355492000      3.648473000      0.966444000
C        3.638652000      1.627294000      1.048522000
H        4.399870000      1.286057000      1.737338000
C        2.683162000      0.729125000      0.587645000
C        2.674558000     -0.719203000      1.038329000
H        3.694913000     -1.108738000      1.004351000
H        2.377560000     -0.754877000      2.089948000
C        1.754849000     -1.569885000      0.206985000
C        1.985132000     -1.942817000     -1.144588000
H        2.884264000     -1.734082000     -1.705465000
C        0.810242000     -2.504987000     -1.669356000
H        0.670077000     -2.841277000     -2.685913000
C       -0.148802000     -2.634653000     -0.604385000
C        0.445857000     -2.070680000      0.580165000
C       -1.447951000     -3.185722000     -0.552267000
H       -1.892387000     -3.627125000     -1.434946000
C       -2.117365000     -3.175458000      0.647131000
H       -3.104603000     -3.612851000      0.713867000
C       -1.537080000     -2.612977000      1.808375000
H       -2.095190000     -2.635504000      2.735144000
C       -0.280944000     -2.052560000      1.789291000
H        0.149958000     -1.639846000      2.692228000
C       -1.380646000      0.635410000     -0.675468000
H       -1.316299000      1.064692000     -1.704582000
H       -2.147512000     -0.145039000     -0.697121000
C       -1.705181000      1.711197000      0.348233000
H       -0.887076000      2.434474000      0.409293000
H       -1.767958000      1.240266000      1.335296000
C       -3.009954000      2.488226000      0.089065000
H       -2.958937000      2.957075000     -0.900294000
H       -3.063567000      3.309376000      0.811297000
C       -4.288820000      1.656428000      0.192784000
H       -4.272923000      0.852326000     -0.549020000
H       -4.319228000      1.168700000      1.173428000
C       -5.554531000      2.489893000     -0.000074000
H       -5.568539000      2.965933000     -0.983344000
H       -5.625863000      3.280161000      0.750670000
H       -6.451107000      1.873555000      0.081715000
51
cat1-im5
Cr      -0.427485000     -0.382284000      0.926470000
N       -1.625681000      1.143776000      0.003384000
C       -1.352224000      2.457196000      0.119463000
H       -0.490781000      2.714933000      0.718660000
C       -2.103387000      3.438776000     -0.494149000
H       -1.839493000      4.478749000     -0.364429000
C       -3.184125000      3.053890000     -1.279078000
H       -3.793408000      3.793983000     -1.781130000
C       -3.465939000      1.705107000     -1.413100000
H       -4.295478000      1.370322000     -2.021606000
C       -2.677989000      0.763854000     -0.758207000
C       -2.980318000     -0.716139000     -0.859942000
H       -3.911294000     -0.920574000     -0.323541000
H       -3.177121000     -0.968800000     -1.905330000
C       -1.876799000     -1.561608000     -0.301273000
C       -1.848324000     -2.174318000      0.963926000
H       -2.668689000     -2.193906000      1.666353000
C       -0.539856000     -2.665623000      1.209995000
H       -0.219477000     -3.196081000      2.092777000
C        0.229417000     -2.504663000      0.012973000
C       -0.591746000     -1.796272000     -0.929599000
C        1.527112000     -2.926404000     -0.355974000
H        2.147102000     -3.470977000      0.344328000
C        1.959324000     -2.673649000     -1.632570000
H        2.936612000     -3.016928000     -1.945230000
C        1.146906000     -1.978714000     -2.564357000
H        1.525640000     -1.810283000     -3.563964000
C       -0.103456000     -1.525149000     -2.228228000
H       -0.713557000     -1.004085000     -2.954704000
C       -0.014977000     -0.321087000      3.488150000
C       -0.995696000      0.539219000      3.173442000
H       -0.784912000      1.581038000      2.968799000
H       -2.040142000      0.260850000      3.249373000
H       -0.233306000     -1.328312000      3.816431000
H        1.022243000     -0.014547000      3.512751000
C        1.383848000      0.628759000      0.789598000
H        1.281347000      1.473743000      1.485988000
H        2.098366000     -0.066442000      1.244691000
C        1.894721000      1.120188000     -0.560296000
H        1.129472000      1.729258000     -1.052556000
H        2.069322000      0.267821000     -1.220922000
C        3.186533000      1.957327000     -0.487367000
H        3.024371000      2.814334000      0.176967000
H        3.377884000      2.376761000     -1.480902000
C        4.428744000      1.191265000     -0.030769000
H        4.273602000      0.795096000      0.977224000
H        4.571636000      0.321909000     -0.682113000
C        5.693102000      2.048711000     -0.042546000
H        5.593229000      2.909417000      0.623082000
H        5.903444000      2.429588000     -1.044592000
H        6.563571000      1.477516000      0.284094000
51
cat1-ts3
Cr      -0.576801000     -0.470742000      0.957395000
N       -1.518529000      1.182807000     -0.043108000
C       -1.156778000      2.466779000      0.133719000
H       -0.337987000      2.644345000      0.816761000
C       -1.775280000      3.518113000     -0.512322000
H       -1.445075000      4.531399000     -0.332886000
C       -2.815538000      3.235656000     -1.390091000
H       -3.323251000      4.032146000     -1.918161000
C       -3.191687000      1.916666000     -1.580840000
H       -3.995725000      1.662747000     -2.258713000
C       -2.533180000      0.902006000     -0.893613000
C       -2.938255000     -0.547985000     -1.046822000
H       -3.909091000     -0.690185000     -0.563277000
H       -3.098380000     -0.766462000     -2.106070000
C       -1.932002000     -1.486492000     -0.448988000
C       -2.039340000     -2.170663000      0.782772000
H       -2.908540000     -2.168783000      1.422938000
C       -0.791385000     -2.764082000      1.090213000
H       -0.570900000     -3.348802000      1.969729000
C        0.066991000     -2.605747000     -0.048985000
C       -0.628665000     -1.788072000     -1.001949000
C        1.371761000     -3.059935000     -0.330470000
H        1.896703000     -3.693544000      0.372936000
C        1.949735000     -2.703835000     -1.525228000
H        2.941727000     -3.062050000     -1.767576000
C        1.268701000     -1.889395000     -2.462350000
H        1.756829000     -1.643373000     -3.396153000
C       -0.001084000     -1.426268000     -2.215373000
H       -0.516728000     -0.819481000     -2.948965000
C        0.182588000      0.493432000      2.969151000
C       -1.131594000      0.013828000      2.958078000
H       -1.950975000      0.719554000      2.877924000
H       -1.360271000     -0.912768000      3.469033000
H        0.947783000     -0.054403000      3.500782000
H        0.357852000      1.557039000      2.907917000
C        1.507406000      0.212369000      1.189978000
H        1.990014000     -0.724342000      1.467806000
H        1.312118000      0.192168000      0.104149000
C        2.396562000      1.401391000      1.511333000
H        2.610695000      1.420894000      2.582707000
H        1.879926000      2.340200000      1.282247000
C        3.740882000      1.390800000      0.759807000
H        4.250679000      0.440055000      0.948031000
H        4.373739000      2.165486000      1.203414000
C        3.647651000      1.635757000     -0.747149000
H        3.050314000      0.850048000     -1.220210000
H        3.114717000      2.576878000     -0.924163000
C        5.017327000      1.695243000     -1.421279000
H        5.564203000      0.758935000     -1.288601000
H        5.629240000      2.496645000     -1.001713000
H        4.924417000      1.876418000     -2.493166000
51
cat1-im6
Cr       1.172160000     -0.268198000     -0.917210000
N        1.798236000      1.633236000     -0.274798000
C        1.296649000      2.792924000     -0.739412000
H        0.498065000      2.715777000     -1.465088000
C        1.759023000      4.024952000     -0.323509000
H        1.327771000      4.928271000     -0.730733000
C        2.778235000      4.065341000      0.620839000
H        3.166143000      5.012578000      0.971922000
C        3.295959000      2.874493000      1.104672000
H        4.092099000      2.874469000      1.837136000
C        2.795040000      1.663617000      0.641102000
C        3.329554000      0.338025000      1.148550000
H        4.420912000      0.382229000      1.179751000
H        3.007361000      0.206953000      2.185087000
C        2.869183000     -0.821165000      0.308893000
C        3.301559000     -1.093070000     -1.017390000
H        4.072870000     -0.552314000     -1.545821000
C        2.476469000     -2.084312000     -1.572021000
H        2.536581000     -2.465027000     -2.580750000
C        1.591258000     -2.568026000     -0.545535000
C        1.848713000     -1.795893000      0.642842000
C        0.616446000     -3.589476000     -0.530078000
H        0.431682000     -4.184891000     -1.414855000
C       -0.065842000     -3.827790000      0.638107000
H       -0.800768000     -4.620725000      0.677433000
C        0.180296000     -3.063109000      1.802643000
H       -0.372309000     -3.291295000      2.704546000
C        1.110225000     -2.049592000      1.817911000
H        1.292809000     -1.485540000      2.723360000
C       -0.828248000     -0.062562000     -0.782345000
H       -0.875414000      0.314895000     -1.833583000
H       -1.218369000     -1.084783000     -0.787053000
C       -1.614075000      0.835128000      0.158855000
H       -1.154547000      1.826427000      0.206890000
H       -1.544113000      0.419375000      1.169944000
C       -3.102881000      1.016852000     -0.196817000
H       -3.182472000      1.415891000     -1.214729000
H       -3.509514000      1.785891000      0.464886000
C       -3.946155000     -0.254857000     -0.083228000
H       -3.535788000     -1.023131000     -0.745378000
H       -3.860735000     -0.651466000      0.935685000
C       -5.428861000     -0.064883000     -0.426380000
H       -5.515159000      0.356452000     -1.434737000
H       -5.901949000     -1.050953000     -0.473034000
C       -6.216579000      0.805772000      0.555526000
H       -5.796652000      1.815490000      0.583802000
H       -6.100949000      0.398600000      1.566107000
C       -7.702084000      0.893449000      0.209911000
H       -7.852136000      1.324868000     -0.782724000
H       -8.240687000      1.516115000      0.926143000
H       -8.167527000     -0.094985000      0.213601000
54
cat2-im1
Cr       1.813716000     -0.681866000     -0.439185000
N       -0.289227000     -0.508173000     -0.327251000
N       -4.413863000      0.104155000     -0.062629000
C       -1.123876000     -0.792775000     -1.352649000
H       -0.659590000     -1.172802000     -2.251594000
C       -2.479585000     -0.616658000     -1.316875000
H       -3.063062000     -0.882555000     -2.184540000
C       -3.089892000     -0.089937000     -0.149457000
C       -2.208811000      0.223288000      0.913029000
H       -2.586150000      0.650355000      1.830314000
C       -0.854438000      0.004787000      0.799599000
C        0.080186000      0.327776000      1.950276000
H       -0.189698000      1.300076000      2.370561000
H       -0.081332000     -0.397373000      2.751121000
C        1.517151000      0.314326000      1.522948000
C        2.473670000     -0.697378000      1.772471000
C        3.617001000     -0.422148000      0.969490000
H        4.518228000     -1.016149000      0.948955000
C        3.449338000      0.850482000      0.338403000
C        2.125960000      1.305872000      0.658168000
C        1.665068000      2.544930000      0.152772000
H        0.671697000      2.904904000      0.387734000
C        2.517538000      3.297690000     -0.613743000
H        2.192207000      4.259398000     -0.988343000
C        3.827974000      2.850612000     -0.921397000
H        4.468851000      3.483327000     -1.521165000
C        4.296042000      1.644501000     -0.468200000
H        5.300374000      1.314206000     -0.700118000
C        2.333996000     -1.867024000      2.699254000
H        1.312186000     -2.244194000      2.752619000
H        2.625578000     -1.578691000      3.712661000
H        2.984954000     -2.689938000      2.402700000
C       -5.098506000      0.583340000      1.147490000
H       -4.881354000      1.644403000      1.311416000
H       -4.762365000      0.029304000      2.025450000
C       -6.579661000      0.353526000      0.843264000
H       -6.868509000     -0.656386000      1.141220000
H       -7.220785000      1.053899000      1.375631000
C       -6.658112000      0.501901000     -0.679636000
H       -6.683107000      1.557650000     -0.956898000
H       -7.535075000      0.023436000     -1.112000000
C       -5.355997000     -0.134877000     -1.167770000
H       -5.473263000     -1.210056000     -1.339698000
H       -4.991233000      0.318312000     -2.090617000
C        1.944606000     -0.113769000     -2.419596000
H        2.991443000     -0.043226000     -2.723608000
H        1.442643000     -0.827690000     -3.079691000
H        1.481182000      0.866505000     -2.546603000
C        1.613567000     -3.098034000     -0.830749000
C        2.883255000     -2.861980000     -1.201129000
H        1.368613000     -3.452121000      0.163502000
H        0.804930000     -3.076844000     -1.549939000
H        3.706457000     -3.002971000     -0.513569000
H        3.139773000     -2.612580000     -2.221680000
54
cat2-ts1
Cr       1.811459000     -0.798157000     -0.233941000
N       -0.286226000     -0.558968000     -0.222290000
N       -4.405132000      0.112264000     -0.079049000
C       -1.118342000     -1.009282000     -1.186943000
H       -0.655460000     -1.549251000     -2.002168000
C       -2.473188000     -0.820270000     -1.188600000
H       -3.057173000     -1.225890000     -1.999997000
C       -3.082438000     -0.103069000     -0.126444000
C       -2.203458000      0.372742000      0.876316000
H       -2.582618000      0.941859000      1.712033000
C       -0.850176000      0.131617000      0.806142000
C        0.086886000      0.615282000      1.896865000
H       -0.179676000      1.637909000      2.176237000
H       -0.076564000      0.010309000      2.791862000
C        1.526045000      0.534990000      1.476220000
C        2.497708000     -0.414665000      1.898320000
C        3.638754000     -0.264249000      1.067657000
H        4.541449000     -0.851811000      1.142367000
C        3.466209000      0.900675000      0.248057000
C        2.141224000      1.394654000      0.485968000
C        1.666908000      2.517375000     -0.228736000
H        0.670463000      2.904222000     -0.056703000
C        2.507260000      3.129339000     -1.128033000
H        2.169734000      4.004316000     -1.667802000
C        3.819311000      2.647688000     -1.352332000
H        4.454717000      3.168214000     -2.056939000
C        4.302435000      1.547191000     -0.685572000
H        5.310881000      1.192936000     -0.857462000
C        2.361925000     -1.405041000      3.013729000
H        1.355678000     -1.817129000      3.092981000
H        2.593584000     -0.922685000      3.967179000
H        3.057773000     -2.234494000      2.892984000
C       -5.090507000      0.785956000      1.034341000
H       -4.863619000      1.857541000      1.026723000
H       -4.763628000      0.377402000      1.991918000
C       -6.572567000      0.523199000      0.762513000
H       -6.872933000     -0.421959000      1.219178000
H       -7.208928000      1.306759000      1.169984000
C       -6.643041000      0.422414000     -0.764650000
H       -6.656351000      1.419141000     -1.210166000
H       -7.522795000     -0.112138000     -1.118503000
C       -5.345160000     -0.297025000     -1.134763000
H       -5.471967000     -1.384799000     -1.128486000
H       -4.972549000     -0.004616000     -2.117543000
C        2.226491000     -0.820985000     -2.387927000
H        3.298398000     -0.694998000     -2.511398000
H        1.801379000     -1.258827000     -3.283354000
H        1.753159000      0.164729000     -2.261033000
C        1.923276000     -2.908899000     -0.140212000
C        2.079612000     -2.780428000     -1.532008000
H        2.790044000     -3.167148000      0.455449000
H        0.969951000     -3.250469000      0.247048000
H        3.045150000     -2.970842000     -1.978932000
H        1.245391000     -3.030845000     -2.170948000
54
cat2-im2
Cr      -1.642950000      0.560193000      0.347732000
N        0.435154000      0.463079000      0.145482000
N        4.577252000      0.075309000     -0.200550000
C        1.245400000      1.537350000      0.011264000
H        0.758971000      2.503785000     -0.001353000
C        2.605898000      1.466959000     -0.104209000
H        3.170917000      2.381436000     -0.195462000
C        3.246921000      0.200591000     -0.090696000
C        2.391475000     -0.918923000      0.046884000
H        2.796300000     -1.920072000      0.055235000
C        1.028602000     -0.761681000      0.157401000
C        0.114105000     -1.967802000      0.277438000
H        0.182176000     -2.551640000     -0.643853000
H        0.484007000     -2.621485000      1.070694000
C       -1.314717000     -1.579237000      0.534269000
C       -1.856856000     -1.190337000      1.796669000
C       -3.150931000     -0.673110000      1.568313000
H       -3.806389000     -0.277156000      2.330102000
C       -3.501321000     -0.874202000      0.187576000
C       -2.354866000     -1.451339000     -0.462375000
C       -2.404198000     -1.741559000     -1.844998000
H       -1.551468000     -2.175390000     -2.351339000
C       -3.572839000     -1.503576000     -2.527199000
H       -3.636514000     -1.750290000     -3.578836000
C       -4.705615000     -0.951557000     -1.882835000
H       -5.609429000     -0.792938000     -2.456309000
C       -4.680859000     -0.625650000     -0.548689000
H       -5.555930000     -0.215976000     -0.060395000
C       -1.167528000     -1.280854000      3.124210000
H       -0.116325000     -0.993890000      3.070106000
H       -1.204729000     -2.307854000      3.497795000
H       -1.653656000     -0.646649000      3.864949000
C        5.293290000     -1.207003000     -0.120565000
H        5.109224000     -1.800977000     -1.022257000
H        4.954105000     -1.784740000      0.740787000
C        6.762511000     -0.797378000     -0.007036000
H        7.026206000     -0.644018000      1.041318000
H        7.431386000     -1.555175000     -0.411134000
C        6.823139000      0.529491000     -0.770464000
H        6.874410000      0.346475000     -1.845623000
H        7.679512000      1.142848000     -0.495986000
C        5.496251000      1.204048000     -0.418907000
H        5.579822000      1.806419000      0.491859000
H        5.131583000      1.848655000     -1.219904000
C       -2.025738000      2.002670000     -1.027997000
H       -1.186008000      2.297447000     -1.650294000
H       -2.915236000      1.798094000     -1.619598000
C       -2.262885000      2.845914000      0.194011000
H       -1.502362000      3.619496000      0.315167000
H       -2.084806000      2.228775000      1.161877000
C       -3.666995000      3.424976000      0.367091000
H       -4.427501000      2.650297000      0.261639000
H       -3.846085000      4.173945000     -0.404801000
H       -3.791673000      3.900466000      1.340578000
60
cat2-im3
Cr      -1.594188000      0.178029000      0.612937000
N        0.507022000      0.161120000      0.387270000
N        4.644814000     -0.035088000     -0.182304000
C        1.342720000      1.119193000      0.847019000
H        0.880182000      1.946093000      1.367249000
C        2.701759000      1.105335000      0.689768000
H        3.283911000      1.914049000      1.103968000
C        3.316878000      0.030068000     -0.001052000
C        2.438034000     -0.967442000     -0.485616000
H        2.820053000     -1.815032000     -1.035412000
C        1.078486000     -0.873815000     -0.287853000
C        0.142807000     -1.924180000     -0.854766000
H        0.134568000     -1.831961000     -1.943966000
H        0.543829000     -2.918769000     -0.641953000
C       -1.250918000     -1.780577000     -0.318603000
C       -1.660092000     -2.111445000      1.011798000
C       -2.975540000     -1.647654000      1.179675000
H       -3.549926000     -1.727104000      2.091535000
C       -3.468692000     -1.151705000     -0.076379000
C       -2.401152000     -1.273669000     -1.030220000
C       -2.612150000     -0.896285000     -2.373818000
H       -1.823206000     -0.995039000     -3.108596000
C       -3.849167000     -0.424438000     -2.738630000
H       -4.034725000     -0.151645000     -3.769439000
C       -4.900113000     -0.297246000     -1.797124000
H       -5.861495000      0.070494000     -2.131616000
C       -4.725500000     -0.647781000     -0.481088000
H       -5.541393000     -0.571923000      0.226952000
C       -0.829383000     -2.813943000      2.041891000
H        0.187292000     -2.420180000      2.100252000
H       -0.750809000     -3.877671000      1.800494000
H       -1.280574000     -2.739195000      3.031631000
C        5.332747000     -1.162937000     -0.829161000
H        5.127488000     -1.165897000     -1.905357000
H        4.988310000     -2.112629000     -0.415546000
C        6.812068000     -0.901375000     -0.538748000
H        7.088181000     -1.349738000      0.418059000
H        7.460771000     -1.323568000     -1.304673000
C        6.894613000      0.626472000     -0.453998000
H        6.930698000      1.060222000     -1.455614000
H        7.767186000      0.978606000      0.094004000
C        5.585798000      1.016705000      0.235392000
H        5.690400000      1.021132000      1.325860000
H        5.228053000      1.999584000     -0.075776000
C       -1.604884000      1.069293000      2.940164000
C       -2.813370000      1.457977000      2.503403000
H       -1.455650000      0.117431000      3.436692000
H       -0.764258000      1.751589000      2.936368000
H       -3.687008000      0.827630000      2.606396000
H       -2.964944000      2.447480000      2.098806000
C       -1.814478000      1.852766000     -0.614408000
H       -1.164779000      1.611447000     -1.462529000
H       -2.847087000      1.787396000     -0.976072000
C       -1.514966000      3.267876000     -0.121508000
H       -0.578241000      3.302084000      0.445988000
H       -2.299729000      3.603154000      0.563529000
C       -1.417246000      4.289184000     -1.262640000
H       -2.344980000      4.320485000     -1.837913000
H       -0.609027000      4.030457000     -1.950643000
H       -1.224959000      5.293846000     -0.878923000
60
cat2-ts2
Cr       1.653979000     -0.061426000     -0.763636000
N       -0.444523000      0.042431000     -0.511881000
N       -4.569749000      0.096844000      0.144494000
C       -1.201252000      1.124893000     -0.797464000
H       -0.676760000      1.978737000     -1.203975000
C       -2.553914000      1.196221000     -0.605371000
H       -3.073285000      2.102988000     -0.873721000
C       -3.245503000      0.080216000     -0.067490000
C       -2.447014000     -1.049804000      0.230295000
H       -2.891696000     -1.939177000      0.651502000
C       -1.090036000     -1.041834000     -0.001835000
C       -0.245814000     -2.269571000      0.282336000
H       -0.527331000     -2.685461000      1.253271000
H       -0.492348000     -3.039186000     -0.453010000
C        1.223494000     -1.967058000      0.239035000
C        2.140085000     -2.289376000     -0.798842000
C        3.357726000     -1.612483000     -0.526143000
H        4.244173000     -1.660183000     -1.140774000
C        3.277571000     -1.021606000      0.778248000
C        1.939073000     -1.220795000      1.252508000
C        1.547326000     -0.696621000      2.504474000
H        0.541870000     -0.844327000      2.877976000
C        2.477886000     -0.018054000      3.255088000
H        2.203062000      0.370896000      4.226745000
C        3.801856000      0.167529000      2.790174000
H        4.508852000      0.692282000      3.419470000
C        4.207659000     -0.317698000      1.569562000
H        5.225789000     -0.179037000      1.228600000
C        1.888688000     -3.184207000     -1.973453000
H        0.877928000     -3.087011000     -2.370564000
H        2.025281000     -4.228414000     -1.679418000
H        2.589917000     -2.982070000     -2.782278000
C       -5.340636000     -1.058220000      0.628740000
H       -5.120726000     -1.245276000      1.685391000
H       -5.083724000     -1.956742000      0.065336000
C       -6.796581000     -0.636676000      0.423509000
H       -7.124275000     -0.907462000     -0.582169000
H       -7.466625000     -1.118992000      1.133003000
C       -6.752020000      0.887139000      0.576212000
H       -6.738184000      1.162028000      1.632810000
H       -7.599512000      1.389034000      0.112734000
C       -5.425575000      1.272473000     -0.080410000
H       -5.545805000      1.454565000     -1.153652000
H       -4.982517000      2.163353000      0.367123000
C        1.739379000      0.181505000     -2.880972000
C        2.051615000      1.489541000     -2.498408000
H        2.526523000     -0.460936000     -3.254192000
H        0.739949000     -0.041567000     -3.236577000
H        3.065135000      1.850554000     -2.601873000
H        1.295972000      2.257125000     -2.573800000
C        2.313059000      2.007333000     -0.340370000
H        1.862574000      1.638610000      0.597509000
H        3.393056000      1.885792000     -0.265821000
C        1.934354000      3.468414000     -0.508087000
H        0.852954000      3.568497000     -0.644667000
H        2.398807000      3.878594000     -1.408420000
C        2.359970000      4.319378000      0.694283000
H        3.440259000      4.275537000      0.844353000
H        1.880712000      3.978238000      1.613870000
H        2.085989000      5.364485000      0.540477000
60
cat2-im4
Cr      -1.327216000      0.162603000      0.263884000
N        0.762244000      0.315130000      0.115056000
N        4.928653000      0.423914000     -0.169138000
C        1.430271000      1.446631000     -0.205763000
H        0.824410000      2.323672000     -0.387347000
C        2.790404000      1.538144000     -0.309714000
H        3.232221000      2.490005000     -0.560059000
C        3.591201000      0.389439000     -0.079511000
C        2.885740000     -0.792306000      0.249434000
H        3.416562000     -1.715757000      0.427798000
C        1.511894000     -0.799042000      0.336998000
C        0.766911000     -2.076232000      0.680002000
H        1.008085000     -2.836762000     -0.066836000
H        1.143543000     -2.464081000      1.629206000
C       -0.719312000     -1.874443000      0.750794000
C       -1.451328000     -1.436840000      1.891786000
C       -2.773109000     -1.154437000      1.473043000
H       -3.562038000     -0.787888000      2.112736000
C       -2.930622000     -1.563698000      0.104292000
C       -1.643532000     -2.011160000     -0.354210000
C       -1.486604000     -2.453287000     -1.688149000
H       -0.524064000     -2.790097000     -2.051296000
C       -2.591495000     -2.490417000     -2.503477000
H       -2.494950000     -2.856247000     -3.517259000
C       -3.863235000     -2.071781000     -2.043675000
H       -4.709275000     -2.132522000     -2.715607000
C       -4.042226000     -1.600923000     -0.766163000
H       -5.019674000     -1.291289000     -0.419814000
C       -0.919393000     -1.273017000      3.283733000
H        0.086652000     -0.851611000      3.301612000
H       -0.874206000     -2.243376000      3.785754000
H       -1.565756000     -0.628760000      3.879125000
C        5.803606000     -0.720323000      0.127728000
H        5.716248000     -1.478508000     -0.657960000
H        5.525579000     -1.182182000      1.076498000
C        7.204677000     -0.107820000      0.164878000
H        7.425897000      0.254611000      1.170767000
H        7.974148000     -0.828606000     -0.105937000
C        7.106989000      1.066538000     -0.814191000
H        7.202908000      0.712060000     -1.842418000
H        7.870651000      1.824906000     -0.650962000
C        5.696927000      1.610242000     -0.579293000
H        5.683360000      2.364045000      0.215039000
H        5.267602000      2.056146000     -1.477591000
C       -1.847140000      1.429081000     -1.236640000
H       -1.057723000      1.703233000     -1.930170000
H       -2.743443000      1.104103000     -1.759030000
C       -2.073663000      2.394316000     -0.104972000
H       -1.267213000      3.126842000     -0.042129000
H       -1.973119000      1.856862000      0.917249000
C       -3.428018000      3.117878000     -0.002370000
H       -3.531648000      3.729358000     -0.903327000
H       -3.385412000      3.813643000      0.840849000
C       -4.653808000      2.220541000      0.152192000
H       -4.716284000      1.524635000     -0.688431000
H       -4.540760000      1.609777000      1.055203000
C       -5.953237000      3.019520000      0.242411000
H       -5.939569000      3.703993000      1.093285000
H       -6.814102000      2.360179000      0.360795000
H       -6.113111000      3.614224000     -0.659356000
66
cat2-im5
Cr      -1.267505000     -0.566418000      0.696186000
N        0.793306000     -0.182667000      0.456380000
N        4.876217000      0.421677000     -0.205565000
C        1.511877000      0.711575000      1.170096000
H        0.972287000      1.267997000      1.922696000
C        2.848541000      0.947470000      0.997329000
H        3.335279000      1.675890000      1.626994000
C        3.566606000      0.227514000      0.008735000
C        2.810015000     -0.711103000     -0.732503000
H        3.275811000     -1.301095000     -1.507784000
C        1.465095000     -0.884897000     -0.496343000
C        0.654384000     -1.865005000     -1.320987000
H        0.514877000     -1.445909000     -2.320731000
H        1.228004000     -2.785152000     -1.459022000
C       -0.680400000     -2.143848000     -0.695761000
C       -0.882926000     -2.849759000      0.536632000
C       -2.234894000     -2.724212000      0.880964000
H       -2.689660000     -3.132657000      1.771451000
C       -2.938631000     -2.066053000     -0.188787000
C       -1.972568000     -1.748400000     -1.202174000
C       -2.390677000     -1.140814000     -2.404875000
H       -1.678917000     -0.908613000     -3.186605000
C       -3.726067000     -0.871392000     -2.578072000
H       -4.065745000     -0.427040000     -3.504401000
C       -4.677969000     -1.176528000     -1.575113000
H       -5.721433000     -0.955877000     -1.757820000
C       -4.303051000     -1.762263000     -0.391050000
H       -5.040737000     -2.016440000      0.359671000
C        0.163967000     -3.581785000      1.318902000
H        1.094683000     -3.018885000      1.404352000
H        0.404628000     -4.529440000      0.829162000
H       -0.186060000     -3.815662000      2.324160000
C        5.675603000     -0.347319000     -1.171152000
H        5.406365000     -0.066820000     -2.195167000
H        5.496195000     -1.417460000     -1.055085000
C        7.117815000      0.041633000     -0.842052000
H        7.514442000     -0.619217000     -0.068674000
H        7.770392000     -0.032805000     -1.710143000
C        6.988659000      1.470904000     -0.305513000
H        6.902255000      2.179610000     -1.131571000
H        7.834495000      1.776203000      0.307935000
C        5.683152000      1.436314000      0.490475000
H        5.853548000      1.137822000      1.530379000
H        5.171767000      2.399960000      0.493735000
C       -1.437930000      0.022687000      3.111835000
C       -2.728219000     -0.002502000      2.745370000
H       -0.952844000     -0.842832000      3.547889000
H       -0.879786000      0.950094000      3.109345000
H       -3.330082000     -0.894263000      2.856441000
H       -3.236953000      0.888211000      2.402331000
C       -1.837706000      1.262524000     -0.124208000
H       -1.372697000      1.279977000     -1.114626000
H       -2.914527000      1.132274000     -0.280177000
C       -1.531822000      2.566897000      0.605855000
H       -0.451329000      2.664535000      0.748645000
H       -1.973572000      2.572280000      1.609883000
C       -2.015858000      3.835529000     -0.124883000
H       -1.601041000      3.841490000     -1.138796000
H       -1.592061000      4.708621000      0.383264000
C       -3.534598000      3.998434000     -0.194769000
H       -3.976354000      3.149038000     -0.723481000
H       -3.943968000      3.974679000      0.821822000
C       -3.962214000      5.294515000     -0.881383000
H       -3.569430000      6.168685000     -0.356891000
H       -5.049032000      5.387850000     -0.912600000
H       -3.596455000      5.335201000     -1.910166000
66
cat2-ts3
Cr      -1.296622000     -0.536037000      0.666354000
N        0.764794000     -0.120312000      0.393881000
N        4.844929000      0.572996000     -0.210681000
C        1.365577000      1.028810000      0.779338000
H        0.727820000      1.766239000      1.243875000
C        2.694278000      1.305232000      0.610675000
H        3.079095000      2.249857000      0.962424000
C        3.536983000      0.350510000     -0.013956000
C        2.905405000     -0.850687000     -0.411882000
H        3.470198000     -1.631694000     -0.899187000
C        1.559542000     -1.051941000     -0.199961000
C        0.904867000     -2.348870000     -0.635362000
H        1.037748000     -2.467293000     -1.713619000
H        1.437585000     -3.185814000     -0.177743000
C       -0.551591000     -2.401166000     -0.285869000
C       -1.101617000     -2.826887000      0.952694000
C       -2.483164000     -2.521642000      0.936576000
H       -3.172817000     -2.724308000      1.742622000
C       -2.845031000     -2.047347000     -0.367171000
C       -1.636024000     -1.972129000     -1.138429000
C       -1.684788000     -1.556143000     -2.488352000
H       -0.784469000     -1.506345000     -3.087291000
C       -2.903834000     -1.242782000     -3.034452000
H       -2.964353000     -0.944971000     -4.073061000
C       -4.096742000     -1.312529000     -2.271153000
H       -5.037004000     -1.066045000     -2.746535000
C       -4.081710000     -1.702469000     -0.955985000
H       -4.999727000     -1.770277000     -0.386219000
C       -0.358840000     -3.477721000      2.080492000
H        0.609086000     -3.011742000      2.272935000
H       -0.170190000     -4.529850000      1.850450000
H       -0.938454000     -3.451689000      3.003329000
C        5.769220000     -0.412428000     -0.791202000
H        5.569457000     -0.535735000     -1.861130000
H        5.648615000     -1.384569000     -0.310277000
C        7.151368000      0.193990000     -0.543300000
H        7.522726000     -0.113806000      0.436244000
H        7.877817000     -0.123252000     -1.289365000
C        6.887581000      1.703100000     -0.561914000
H        6.825620000      2.064478000     -1.590350000
H        7.658230000      2.278989000     -0.052571000
C        5.525037000      1.835258000      0.120113000
H        5.626764000      1.938516000      1.205704000
H        4.955224000      2.688865000     -0.249727000
C       -1.214396000      0.110340000      3.058704000
C       -2.497259000      0.360033000      2.752878000
H       -0.898799000     -0.847340000      3.454538000
H       -0.472340000      0.898184000      3.052144000
H       -3.264856000     -0.393981000      2.869221000
H       -2.827522000      1.346742000      2.460835000
C       -2.103374000      1.171364000     -0.235529000
H       -2.012841000      0.970710000     -1.306411000
H       -3.165954000      1.078609000      0.012658000
C       -1.590210000      2.573973000      0.072831000
H       -0.578577000      2.683809000     -0.326212000
H       -1.510268000      2.744056000      1.155705000
C       -2.450154000      3.710253000     -0.516517000
H       -2.582986000      3.534334000     -1.589315000
H       -1.890829000      4.647887000     -0.427938000
C       -3.817298000      3.893635000      0.143605000
H       -4.403012000      2.974010000      0.052377000
H       -3.675862000      4.064982000      1.217280000
C       -4.614581000      5.053612000     -0.450656000
H       -4.076269000      5.998325000     -0.345196000
H       -5.581173000      5.166067000      0.043179000
H       -4.802283000      4.897922000     -1.515567000
66
cat2-im6
Cr       0.799762000      0.271250000      0.318242000
N       -1.236343000     -0.216659000      0.142638000
N       -5.326704000     -0.997901000     -0.191031000
C       -1.711800000     -1.458660000     -0.103736000
H       -0.972410000     -2.240267000     -0.211411000
C       -3.038094000     -1.769709000     -0.220120000
H       -3.319888000     -2.794419000     -0.405823000
C       -4.013418000     -0.747625000     -0.086744000
C       -3.508918000      0.550593000      0.162944000
H       -4.181203000      1.389675000      0.264385000
C       -2.155573000      0.778918000      0.270276000
C       -1.627509000      2.178204000      0.528714000
H       -1.957749000      2.834752000     -0.280135000
H       -2.090571000      2.571493000      1.436577000
C       -0.131134000      2.216159000      0.646547000
C        0.621220000      1.974689000      1.831961000
C        1.983865000      1.876116000      1.464461000
H        2.798121000      1.680490000      2.146104000
C        2.121759000      2.213252000      0.074030000
C        0.797094000      2.423008000     -0.443864000
C        0.618302000      2.746537000     -1.808714000
H       -0.372140000      2.903893000     -2.216217000
C        1.730747000      2.902127000     -2.599389000
H        1.612726000      3.180863000     -3.638279000
C        3.035771000      2.717863000     -2.082712000
H        3.884192000      2.865110000     -2.738057000
C        3.242616000      2.365590000     -0.771642000
H        4.243934000      2.234571000     -0.382572000
C        0.074042000      1.820502000      3.219040000
H       -0.852455000      1.245070000      3.242569000
H       -0.141965000      2.802059000      3.649790000
H        0.793237000      1.329107000      3.873721000
C       -6.375780000      0.013469000      0.007316000
H       -6.389926000      0.715285000     -0.833544000
H       -6.194725000      0.582775000      0.920488000
C       -7.664643000     -0.807013000      0.076868000
H       -7.849075000     -1.123985000      1.105282000
H       -8.530857000     -0.238259000     -0.256542000
C       -7.363273000     -2.020930000     -0.808041000
H       -7.490782000     -1.763321000     -1.861355000
H       -8.002585000     -2.875743000     -0.594695000
C       -5.891042000     -2.317092000     -0.518076000
H       -5.777236000     -2.999094000      0.331219000
H       -5.377721000     -2.754530000     -1.375556000
C        1.551803000     -0.996100000     -1.079865000
H        0.833953000     -1.434784000     -1.766646000
H        2.402470000     -0.571795000     -1.607224000
C        1.890641000     -1.836732000      0.120928000
H        1.204175000     -2.679270000      0.220431000
H        1.679137000     -1.253372000      1.100489000
C        3.336385000     -2.333124000      0.300426000
H        3.552219000     -2.981818000     -0.551297000
H        3.375243000     -2.965955000      1.192336000
C        4.398005000     -1.240600000      0.418917000
H        4.404209000     -0.624097000     -0.484986000
H        4.124744000     -0.576098000      1.246845000
C        5.814508000     -1.773431000      0.668986000
H        6.466609000     -0.924092000      0.895687000
H        5.812298000     -2.398551000      1.569019000
C        6.423625000     -2.559510000     -0.494596000
H        5.819090000     -3.446302000     -0.706225000
H        6.389545000     -1.943394000     -1.399916000
C        7.864267000     -2.990981000     -0.226509000
H        8.509900000     -2.126977000     -0.052728000
H        8.274757000     -3.547262000     -1.070532000
H        7.926975000     -3.632953000      0.655279000
42
mod1-im1
Cr       0.319914000      0.704994000     -0.475345000
N       -1.683050000     -0.061281000     -0.317396000
C       -2.553095000     -0.051262000     -1.345032000
H       -2.199742000      0.387885000     -2.266694000
C       -3.823676000     -0.583146000     -1.259229000
H       -4.481534000     -0.546252000     -2.115889000
C       -4.219473000     -1.167104000     -0.061555000
H       -5.206232000     -1.598894000      0.042779000
C       -3.325917000     -1.195052000      0.995632000
H       -3.597321000     -1.651067000      1.938465000
C       -2.061821000     -0.632803000      0.849538000
C       -1.065344000     -0.632990000      1.988979000
H       -1.423094000      0.042796000      2.769667000
H       -1.048028000     -1.626426000      2.445770000
C        0.306294000     -0.231473000      1.536816000
C        0.936506000      1.020855000      1.724562000
C        2.110726000      1.038032000      0.919688000
H        2.806594000      1.860988000      0.856368000
C        2.313021000     -0.262876000      0.356800000
C        1.173295000     -1.057062000      0.717329000
C        3.351920000     -0.825028000     -0.418402000
H        4.221867000     -0.236540000     -0.679734000
C        3.246485000     -2.137475000     -0.801754000
H        4.042151000     -2.593865000     -1.375566000
C        2.117360000     -2.920768000     -0.453116000
H        2.080157000     -3.954464000     -0.770910000
C        1.084055000     -2.400976000      0.284956000
H        0.236006000     -3.017387000      0.554332000
C        0.582830000      0.071558000     -2.421817000
H       -0.096172000      0.583065000     -3.110754000
H        1.607779000      0.267230000     -2.743994000
H        0.401522000     -1.003319000     -2.482552000
C        0.754977000      3.042453000     -1.395993000
C       -0.524099000      2.951133000     -0.994680000
H       -1.310441000      2.675677000     -1.686151000
H       -0.836552000      3.289590000     -0.013785000
H        1.522770000      3.439982000     -0.745685000
H        1.049465000      2.810580000     -2.410442000
C        0.471421000      2.148274000      2.595630000
H       -0.615268000      2.225305000      2.644926000
H        0.831810000      2.003187000      3.617456000
H        0.864882000      3.105304000      2.252332000
42
mod1-ts1
Cr       0.295454000      0.809943000     -0.311436000
N       -1.674212000     -0.046951000     -0.296671000
C       -2.547761000      0.069688000     -1.313539000
H       -2.210033000      0.629676000     -2.174768000
C       -3.808656000     -0.491129000     -1.289030000
H       -4.471628000     -0.366784000     -2.133411000
C       -4.189411000     -1.214044000     -0.164196000
H       -5.168619000     -1.671251000     -0.108257000
C       -3.293626000     -1.344789000      0.883803000
H       -3.557365000     -1.905614000      1.770609000
C       -2.038517000     -0.750333000      0.800594000
C       -1.037745000     -0.848426000      1.932177000
H       -1.403556000     -0.254148000      2.773384000
H       -1.006002000     -1.880145000      2.293293000
C        0.329011000     -0.384154000      1.519409000
C        0.963901000      0.842747000      1.858412000
C        2.130444000      0.958294000      1.057643000
H        2.819175000      1.789408000      1.083444000
C        2.339676000     -0.278057000      0.357605000
C        1.207318000     -1.114657000      0.627140000
C        3.365855000     -0.733160000     -0.495245000
H        4.234294000     -0.116390000     -0.688180000
C        3.251585000     -1.984052000     -1.053923000
H        4.039856000     -2.358410000     -1.693827000
C        2.128513000     -2.806548000     -0.798986000
H        2.083402000     -3.788521000     -1.251101000
C        1.109462000     -2.388220000      0.023697000
H        0.264966000     -3.035665000      0.223428000
C        0.766973000      0.757649000     -2.452289000
H        0.273760000      0.971206000     -3.393161000
H        1.833781000      0.939282000     -2.546568000
H        0.594786000     -0.308726000     -2.238534000
C        0.021764000      2.659174000     -1.796283000
C       -0.233435000      2.854254000     -0.426707000
H       -1.263311000      2.934397000     -0.096376000
H        0.487829000      3.411137000      0.158596000
H        0.912267000      3.083793000     -2.237775000
H       -0.816089000      2.598406000     -2.475485000
C        0.502181000      1.845807000      2.870027000
H       -0.582858000      1.947259000      2.901384000
H        0.830914000      1.541471000      3.867332000
H        0.927840000      2.829380000      2.675277000
42
mod1-im2
Cr      -0.234921000      0.045434000     -0.841947000
N        1.762307000      0.142989000     -0.185977000
C        2.692253000      0.964908000     -0.707932000
H        2.363785000      1.618361000     -1.505050000
C        3.997933000      0.992452000     -0.261733000
H        4.709422000      1.666365000     -0.717200000
C        4.360889000      0.142515000      0.776733000
H        5.374764000      0.137308000      1.154962000
C        3.406758000     -0.702748000      1.320165000
H        3.660425000     -1.376994000      2.127310000
C        2.109029000     -0.692590000      0.821635000
C        1.032567000     -1.597518000      1.391360000
H        1.443137000     -2.602053000      1.519541000
H        0.784381000     -1.249884000      2.397795000
C       -0.201789000     -1.625022000      0.533042000
C       -0.301402000     -2.258645000     -0.742400000
C       -1.502097000     -1.828113000     -1.340091000
H       -1.835769000     -2.100222000     -2.331303000
C       -2.257806000     -1.054276000     -0.390035000
C       -1.455728000     -0.942816000      0.798940000
C       -3.535304000     -0.457290000     -0.442867000
H       -4.150093000     -0.553478000     -1.328495000
C       -3.990498000      0.219067000      0.664135000
H       -4.976628000      0.663808000      0.652680000
C       -3.198204000      0.337685000      1.828524000
H       -3.597822000      0.869802000      2.681792000
C       -1.940186000     -0.216886000      1.906010000
H       -1.355717000     -0.125562000      2.812363000
C       -0.673868000      2.021201000     -0.881966000
H       -0.290813000      2.167984000     -1.917566000
H       -1.767696000      2.068644000     -0.935539000
C       -0.136891000      3.094059000      0.054199000
H        0.953135000      3.034773000      0.123407000
H       -0.515683000      2.897128000      1.062042000
C       -0.530676000      4.518175000     -0.355306000
H       -1.616065000      4.630297000     -0.389938000
H       -0.139825000      4.767163000     -1.344352000
H       -0.140424000      5.251068000      0.353349000
C        0.707914000     -3.175247000     -1.362607000
H        1.735073000     -2.856687000     -1.179242000
H        0.603236000     -4.181088000     -0.946966000
H        0.563775000     -3.251532000     -2.439862000
48
mod1-im3
Cr       0.214325000     -0.283417000      0.780497000
N       -1.717064000      0.238699000     -0.007260000
C       -2.476594000      1.221512000      0.513114000
H       -2.067563000      1.739257000      1.368796000
C       -3.704139000      1.578686000     -0.006170000
H       -4.272441000      2.374674000      0.453681000
C       -4.173370000      0.901391000     -1.125813000
H       -5.128858000      1.156248000     -1.565269000
C       -3.394452000     -0.103118000     -1.673916000
H       -3.726136000     -0.646016000     -2.549036000
C       -2.169826000     -0.424596000     -1.096534000
C       -1.307831000     -1.535483000     -1.658845000
H       -1.820039000     -2.488227000     -1.503418000
H       -1.237245000     -1.414462000     -2.743414000
C        0.055914000     -1.566048000     -1.038114000
C        0.510520000     -2.429942000     -0.016609000
C        1.768122000     -1.938433000      0.436964000
H        2.371366000     -2.394314000      1.207329000
C        2.190384000     -0.872360000     -0.420828000
C        1.114570000     -0.619205000     -1.335220000
C        3.389802000     -0.132055000     -0.515656000
H        4.209769000     -0.325161000      0.163945000
C        3.508215000      0.797410000     -1.518215000
H        4.431018000      1.351281000     -1.629396000
C        2.448007000      1.042656000     -2.426029000
H        2.588591000      1.777433000     -3.207927000
C        1.256476000      0.366454000     -2.337477000
H        0.460143000      0.561484000     -3.044180000
C        0.464413000     -0.896028000      3.287383000
C       -0.836935000     -0.878676000      2.959504000
H       -1.434670000      0.015413000      3.081244000
H       -1.368202000     -1.786410000      2.699440000
H        1.032885000     -1.816125000      3.290169000
H        0.970859000     -0.010659000      3.647861000
C        0.738766000      1.636191000      1.391033000
H        0.071365000      1.855192000      2.237159000
H        1.743892000      1.513371000      1.814481000
C        0.732114000      2.800842000      0.406923000
H       -0.256989000      2.910440000     -0.049814000
H        1.420015000      2.593847000     -0.414629000
C        1.124401000      4.134380000      1.055605000
H        2.127963000      4.082095000      1.483040000
H        0.436222000      4.401738000      1.861024000
H        1.114180000      4.945583000      0.324601000
C       -0.188654000     -3.641056000      0.522348000
H       -1.274342000     -3.537705000      0.524649000
H        0.051277000     -4.513760000     -0.090804000
H        0.133169000     -3.869239000      1.538674000
48
mod1-ts2
Cr       0.205745000     -0.058926000      0.783319000
N       -1.687952000      0.444273000     -0.109748000
C       -2.222455000      1.678946000     -0.080481000
H       -1.643512000      2.439665000      0.423978000
C       -3.437528000      1.987167000     -0.658025000
H       -3.820378000      2.996400000     -0.604351000
C       -4.138667000      0.975364000     -1.304075000
H       -5.093226000      1.177650000     -1.771976000
C       -3.595006000     -0.297499000     -1.341097000
H       -4.114119000     -1.106891000     -1.837039000
C       -2.368127000     -0.545656000     -0.733212000
C       -1.757151000     -1.930308000     -0.724122000
H       -2.368761000     -2.575007000     -0.087662000
H       -1.826861000     -2.358339000     -1.728040000
C       -0.334953000     -1.921001000     -0.245561000
C        0.149167000     -2.323383000      1.028718000
C        1.510237000     -1.927929000      1.115645000
H        2.149249000     -2.092994000      1.970216000
C        1.941713000     -1.459518000     -0.170822000
C        0.787231000     -1.430480000     -1.019874000
C        3.190880000     -1.034294000     -0.664955000
H        4.072225000     -1.071685000     -0.037489000
C        3.270341000     -0.595621000     -1.965740000
H        4.225738000     -0.285921000     -2.368672000
C        2.129623000     -0.555613000     -2.802210000
H        2.238761000     -0.214696000     -3.823311000
C        0.896681000     -0.959683000     -2.347090000
H        0.036187000     -0.940615000     -3.003991000
C        0.402474000      1.534430000      2.516682000
C       -0.291227000      0.357862000      2.815232000
H       -1.374582000      0.378435000      2.856973000
H        0.187267000     -0.395170000      3.428160000
H        1.396655000      1.685768000      2.912816000
H       -0.149912000      2.445447000      2.341144000
C        1.383289000      1.793788000      0.520338000
H        2.384767000      1.449206000      0.775181000
H        1.151536000      1.442590000     -0.500688000
C        1.304481000      3.310525000      0.532673000
H        1.572854000      3.694712000      1.519855000
H        0.279092000      3.642245000      0.340276000
C        2.231390000      3.946570000     -0.510136000
H        1.970041000      3.631329000     -1.522042000
H        3.272109000      3.670337000     -0.331578000
H        2.162715000      5.034770000     -0.469411000
C       -0.617739000     -3.039321000      2.097495000
H       -1.655234000     -2.711426000      2.166955000
H       -0.627464000     -4.112429000      1.888413000
H       -0.155275000     -2.905146000      3.074578000
48
mod1-im4
Cr       0.298939000     -0.283024000     -0.807916000
N        1.397742000      1.394870000     -0.167376000
C        1.219466000      2.643125000     -0.639412000
H        0.444957000      2.769980000     -1.383937000
C        1.969177000      3.718156000     -0.206956000
H        1.791958000      4.700556000     -0.620849000
C        2.940167000      3.500625000      0.763780000
H        3.546173000      4.319232000      1.129381000
C        3.125405000      2.218495000      1.255663000
H        3.875123000      2.018118000      2.009456000
C        2.345752000      1.173198000      0.773711000
C        2.511698000     -0.244113000      1.289023000
H        3.577112000     -0.481130000      1.342376000
H        2.149084000     -0.282797000      2.319733000
C        1.777564000     -1.247447000      0.443256000
C        2.158243000     -1.647140000     -0.873506000
C        1.084953000     -2.372814000     -1.426172000
H        1.054823000     -2.770270000     -2.430649000
C        0.083107000     -2.587836000     -0.414838000
C        0.523719000     -1.902125000      0.770467000
C       -1.134157000     -3.301463000     -0.410667000
H       -1.461213000     -3.834245000     -1.294276000
C       -1.874999000     -3.329738000      0.747086000
H       -2.799468000     -3.890765000      0.778354000
C       -1.447778000     -2.646682000      1.908360000
H       -2.055655000     -2.702090000      2.801830000
C       -0.274967000     -1.925770000      1.932018000
H        0.040099000     -1.420743000      2.835977000
C       -1.573197000      0.475505000     -0.719124000
H       -1.511093000      0.897949000     -1.749511000
H       -2.229173000     -0.399320000     -0.767230000
C       -2.098143000      1.511008000      0.263936000
H       -1.388096000      2.337859000      0.357058000
H       -2.156578000      1.048528000      1.255287000
C       -3.476191000      2.104206000     -0.084629000
H       -3.429041000      2.563547000     -1.078685000
H       -3.681361000      2.919705000      0.616706000
C       -4.637763000      1.110872000     -0.038103000
H       -4.471362000      0.307336000     -0.761744000
H       -4.661512000      0.634967000      0.948528000
C       -5.989018000      1.765712000     -0.319444000
H       -6.007457000      2.224181000     -1.310981000
H       -6.208961000      2.548180000      0.410386000
H       -6.799421000      1.036367000     -0.277327000
C        3.442986000     -1.315060000     -1.568332000
H        4.237389000     -1.981969000     -1.222515000
H        3.354675000     -1.445481000     -2.646420000
H        3.774121000     -0.293499000     -1.376022000
54
mod1-im5
Cr      -0.399727000     -0.339501000      0.778581000
N       -1.286825000      1.451515000     -0.017564000
C       -0.836270000      2.684825000      0.281646000
H        0.002668000      2.735320000      0.960742000
C       -1.384968000      3.835180000     -0.247146000
H       -0.984045000      4.799769000      0.030080000
C       -2.443884000      3.715587000     -1.139853000
H       -2.897453000      4.594151000     -1.579663000
C       -2.906132000      2.451247000     -1.462110000
H       -3.723770000      2.321282000     -2.158652000
C       -2.317479000      1.329597000     -0.885880000
C       -2.817485000     -0.064524000     -1.201381000
H       -3.827132000     -0.173635000     -0.797757000
H       -2.923093000     -0.165711000     -2.285144000
C       -1.916093000     -1.129639000     -0.654525000
C       -2.101707000     -1.880846000      0.527859000
C       -0.890816000     -2.583861000      0.787501000
H       -0.727771000     -3.253007000      1.618688000
C       -0.006136000     -2.418887000     -0.326479000
C       -0.632307000     -1.492751000     -1.225261000
C        1.241008000     -2.993922000     -0.656977000
H        1.714017000     -3.701781000      0.011357000
C        1.810561000     -2.673743000     -1.863698000
H        2.748935000     -3.129278000     -2.151115000
C        1.189352000     -1.763390000     -2.754364000
H        1.669138000     -1.547052000     -3.699898000
C       -0.004343000     -1.159264000     -2.446187000
H       -0.468115000     -0.472091000     -3.142116000
C       -0.154202000     -0.625899000      3.346089000
C       -0.971129000      0.406948000      3.087429000
H       -0.591402000      1.417615000      3.011294000
H       -2.048368000      0.291397000      3.086730000
H       -0.542295000     -1.614564000      3.550083000
H        0.914263000     -0.492309000      3.449833000
C        1.546774000      0.392606000      0.865158000
H        1.519517000      1.155577000      1.656941000
H        2.121188000     -0.450735000      1.264731000
C        2.218439000      0.958489000     -0.381685000
H        1.581926000      1.724572000     -0.836641000
H        2.323393000      0.172476000     -1.132980000
C        3.603493000      1.585987000     -0.131989000
H        3.511993000      2.373915000      0.625015000
H        3.922791000      2.086524000     -1.052471000
C        4.692576000      0.600325000      0.293185000
H        4.411328000      0.116043000      1.233087000
H        4.762009000     -0.198682000     -0.453276000
C        6.059964000      1.260984000      0.459610000
H        6.030749000      2.043723000      1.221438000
H        6.392947000      1.721489000     -0.473405000
H        6.817932000      0.535669000      0.759832000
C       -3.332513000     -1.935751000      1.381252000
H       -4.020832000     -2.692006000      0.994653000
H       -3.095415000     -2.217590000      2.407389000
H       -3.874118000     -0.989467000      1.405082000
54
mod1-ts3
Cr      -0.579280000     -0.370298000      0.811468000
N       -1.090269000      1.529505000     -0.062832000
C       -0.507492000      2.691568000      0.284762000
H        0.260257000      2.634319000      1.043508000
C       -0.846667000      3.902895000     -0.283304000
H       -0.346546000      4.806897000      0.033957000
C       -1.832130000      3.921249000     -1.263667000
H       -2.123836000      4.850528000     -1.735250000
C       -2.434606000      2.729554000     -1.629801000
H       -3.203268000      2.708843000     -2.390909000
C       -2.052874000      1.541629000     -1.013878000
C       -2.710000000      0.223884000     -1.364207000
H       -3.743878000      0.246892000     -1.010179000
H       -2.774686000      0.135175000     -2.452276000
C       -1.982221000     -0.948984000     -0.775431000
C       -2.360255000     -1.717484000      0.358632000
C       -1.268798000     -2.564728000      0.686788000
H       -1.254602000     -3.265663000      1.507982000
C       -0.284513000     -2.479414000     -0.354443000
C       -0.713434000     -1.454157000     -1.259635000
C        0.929689000     -3.157309000     -0.581496000
H        1.252157000     -3.946368000      0.085813000
C        1.680397000     -2.814044000     -1.681227000
H        2.603851000     -3.340457000     -1.884236000
C        1.263520000     -1.795560000     -2.570753000
H        1.878096000     -1.565524000     -3.431075000
C        0.087386000     -1.111772000     -2.371599000
H       -0.227535000     -0.346834000     -3.070203000
C        0.194459000      0.233841000      2.958802000
C       -1.182221000      0.039292000      2.816949000
H       -1.835641000      0.902780000      2.760063000
H       -1.631121000     -0.863313000      3.211015000
H        0.791606000     -0.508870000      3.468763000
H        0.584865000      1.238426000      3.021011000
C        1.580150000     -0.141840000      1.231514000
H        1.850424000     -1.176751000      1.438899000
H        1.474346000     -0.024080000      0.140316000
C        2.649779000      0.812996000      1.733472000
H        2.777220000      0.688533000      2.811649000
H        2.341314000      1.852806000      1.576804000
C        4.023985000      0.609776000      1.068196000
H        4.325424000     -0.437287000      1.178020000
H        4.755452000      1.195345000      1.633579000
C        4.101711000      1.016460000     -0.404260000
H        3.403189000      0.418051000     -0.997346000
H        3.777333000      2.058457000     -0.504777000
C        5.506604000      0.865451000     -0.985109000
H        5.848815000     -0.170381000     -0.927530000
H        6.226709000      1.481085000     -0.441764000
H        5.537352000      1.167416000     -2.033122000
C       -3.668350000     -1.664200000      1.085985000
H       -4.406796000     -2.276797000      0.561769000
H       -3.576907000     -2.062723000      2.095610000
H       -4.073700000     -0.654509000      1.156779000
54
mod1-im6
Cr       1.030412000     -0.265963000     -0.814099000
N        1.600103000      1.657954000     -0.176475000
C        1.102309000      2.802546000     -0.681094000
H        0.348414000      2.701547000     -1.450332000
C        1.513438000      4.047991000     -0.251381000
H        1.087660000      4.938160000     -0.691990000
C        2.473763000      4.118837000      0.751202000
H        2.819433000      5.077348000      1.115610000
C        2.987158000      2.943750000      1.276365000
H        3.737641000      2.967351000      2.055232000
C        2.540667000      1.718057000      0.795666000
C        3.071230000      0.407640000      1.345932000
H        4.157604000      0.475409000      1.442514000
H        2.691772000      0.280537000      2.363388000
C        2.676588000     -0.768055000      0.495565000
C        3.198307000     -1.055621000     -0.802555000
C        2.390920000     -2.057634000     -1.374334000
H        2.507087000     -2.455849000     -2.372214000
C        1.455974000     -2.536995000     -0.389699000
C        1.647473000     -1.746565000      0.796735000
C        0.487305000     -3.562697000     -0.410093000
H        0.351441000     -4.172087000     -1.294270000
C       -0.254208000     -3.788642000      0.725410000
H       -0.985756000     -4.585548000      0.738095000
C       -0.073419000     -3.005251000      1.887755000
H       -0.670767000     -3.222103000      2.763542000
C        0.849747000     -1.984806000      1.934479000
H        0.981200000     -1.405342000      2.839140000
C       -0.979729000     -0.064347000     -0.780517000
H       -1.004230000      0.322081000     -1.827231000
H       -1.361839000     -1.089498000     -0.804855000
C       -1.802736000      0.817109000      0.146140000
H       -1.355509000      1.812947000      0.215134000
H       -1.757726000      0.394433000      1.155812000
C       -3.282263000      0.987050000     -0.250491000
H       -3.336744000      1.392476000     -1.267585000
H       -3.715806000      1.747262000      0.404460000
C       -4.115877000     -0.293532000     -0.170163000
H       -3.679112000     -1.052647000     -0.825888000
H       -4.055229000     -0.697077000      0.847830000
C       -5.590163000     -0.115675000     -0.553602000
H       -5.652331000      0.313198000     -1.560578000
H       -6.051803000     -1.105962000     -0.621532000
C       -6.414148000      0.738923000      0.412528000
H       -6.005240000      1.752385000      0.460972000
H       -6.323071000      0.324420000      1.422655000
C       -7.890105000      0.815023000      0.025730000
H       -8.016364000      1.253352000     -0.967205000
H       -8.455022000      1.426282000      0.731481000
H       -8.345561000     -0.177920000      0.008051000
C        4.361661000     -0.382436000     -1.463580000
H        5.298656000     -0.797321000     -1.082317000
H        4.350082000     -0.540899000     -2.541471000
H        4.387163000      0.692461000     -1.278725000
51
mod2-im1
Cr      -1.894056000      0.855745000     -0.036160000
N        0.203543000      0.629208000     -0.045071000
N        4.317960000     -0.094013000     -0.095496000
C        1.016067000      1.173940000     -0.979053000
H        0.536495000      1.794857000     -1.722365000
C        2.367670000      0.974753000     -1.037486000
H        2.933196000      1.461940000     -1.816445000
C        2.997436000      0.136411000     -0.081640000
C        2.138681000     -0.445431000      0.881810000
H        2.531004000     -1.114688000      1.632973000
C        0.787735000     -0.183212000      0.877973000
C       -0.122145000     -0.791600000      1.927760000
H        0.152417000     -1.838020000      2.082388000
H        0.052521000     -0.288174000      2.882507000
C       -1.568021000     -0.664645000      1.553893000
C       -2.493332000      0.251874000      2.088004000
C       -3.673477000      0.232266000      1.300860000
H       -4.559515000      0.822185000      1.475508000
C       -3.550412000     -0.819923000      0.339486000
C       -2.227415000     -1.367702000      0.473319000
C       -1.814322000     -2.428107000     -0.369303000
H       -0.823698000     -2.854463000     -0.277889000
C       -2.708257000     -2.925976000     -1.281064000
H       -2.419460000     -3.752198000     -1.917459000
C       -4.017009000     -2.390735000     -1.405909000
H       -4.691199000     -2.824276000     -2.132752000
C       -4.441406000     -1.350062000     -0.622593000
H       -5.444175000     -0.953959000     -0.717669000
C        5.024612000     -0.899018000      0.912502000
H        4.786843000     -1.960592000      0.784738000
H        4.726191000     -0.603778000      1.919710000
C        6.501774000     -0.616629000      0.634056000
H        6.822878000      0.266997000      1.189215000
H        7.140496000     -1.446593000      0.930937000
C        6.534238000     -0.339557000     -0.872422000
H        6.526248000     -1.277759000     -1.430817000
H        7.409996000      0.226328000     -1.185044000
C        5.234749000      0.427242000     -1.122315000
H        5.372715000      1.506024000     -0.994114000
H        4.833741000      0.252848000     -2.121719000
C       -2.092014000      0.851789000     -2.088977000
H       -3.148514000      0.880364000     -2.365043000
H       -1.593957000      1.713164000     -2.543908000
H       -1.652698000     -0.061873000     -2.493895000
C       -1.655020000      3.283463000      0.255335000
C       -2.936234000      3.174920000     -0.133963000
H       -1.382336000      3.335134000      1.302747000
H       -0.862616000      3.460659000     -0.460499000
H       -3.740912000      3.120607000      0.587132000
H       -3.219122000      3.230500000     -1.176301000
H       -2.303122000      0.916151000      2.918230000
51
mod2-ts1
Cr      -1.890094000      0.883630000      0.178750000
N        0.198318000      0.623647000      0.049783000
N        4.307005000     -0.099786000     -0.117199000
C        1.006694000      1.285347000     -0.807329000
H        0.527474000      2.010275000     -1.451750000
C        2.357211000      1.089727000     -0.902092000
H        2.921941000      1.673640000     -1.612037000
C        2.987636000      0.131967000     -0.065797000
C        2.132619000     -0.564972000      0.822286000
H        2.528170000     -1.323046000      1.481718000
C        0.782822000     -0.300737000      0.860635000
C       -0.127128000     -1.021091000      1.837060000
H        0.145478000     -2.078662000      1.876776000
H        0.051711000     -0.624692000      2.840350000
C       -1.576071000     -0.850626000      1.483844000
C       -2.515089000     -0.019144000      2.138053000
C       -3.693853000      0.050771000      1.358479000
H       -4.580608000      0.614080000      1.603819000
C       -3.565285000     -0.883962000      0.277716000
C       -2.240192000     -1.434508000      0.338515000
C       -1.812519000     -2.356701000     -0.643967000
H       -0.818403000     -2.783835000     -0.607597000
C       -2.694011000     -2.722724000     -1.631669000
H       -2.391994000     -3.443446000     -2.380140000
C       -4.004790000     -2.187843000     -1.683143000
H       -4.672788000     -2.515716000     -2.468920000
C       -4.444994000     -1.278313000     -0.752864000
H       -5.452260000     -0.883967000     -0.795485000
C        5.016133000     -1.027612000      0.777341000
H        4.773878000     -2.063831000      0.517929000
H        4.724021000     -0.860904000      1.815354000
C        6.492833000     -0.716431000      0.528693000
H        6.820056000      0.088487000      1.189824000
H        7.130035000     -1.579274000      0.714167000
C        6.518657000     -0.250293000     -0.930546000
H        6.504523000     -1.109916000     -1.603565000
H        7.394782000      0.348268000     -1.173511000
C        5.220602000      0.545721000     -1.073678000
H        5.362994000      1.598930000     -0.809558000
H        4.814120000      0.501460000     -2.085111000
C       -2.387350000      1.469274000     -1.870775000
H       -3.465795000      1.383396000     -1.971134000
H       -1.996657000      2.119875000     -2.644200000
H       -1.923711000      0.482124000     -2.023536000
C       -1.957646000      2.896622000      0.822738000
C       -2.160635000      3.134664000     -0.549277000
H       -2.798864000      3.002715000      1.496643000
H       -0.985413000      3.115011000      1.249941000
H       -3.134474000      3.451241000     -0.895365000
H       -1.340266000      3.529612000     -1.130710000
H       -2.326823000      0.539226000      3.042677000
51
mod2-im2
Cr       1.708364000      0.588004000     -0.445789000
N       -0.367959000      0.468485000     -0.248806000
N       -4.502587000      0.035600000      0.134807000
C       -1.162292000      1.493005000      0.137291000
H       -0.665160000      2.431501000      0.343177000
C       -2.519460000      1.406686000      0.275218000
H       -3.071035000      2.283572000      0.576326000
C       -3.175041000      0.175240000      0.012900000
C       -2.336411000     -0.893053000     -0.386090000
H       -2.752573000     -1.867051000     -0.596714000
C       -0.976525000     -0.721129000     -0.507904000
C       -0.088611000     -1.873010000     -0.944456000
H       -0.226427000     -2.710055000     -0.255710000
H       -0.427181000     -2.229355000     -1.920369000
C        1.361487000     -1.488799000     -1.018822000
C        2.004320000     -0.894058000     -2.134354000
C        3.290984000     -0.462968000     -1.747968000
H        4.004969000      0.040949000     -2.381377000
C        3.533745000     -0.918829000     -0.407427000
C        2.328088000     -1.557913000      0.054330000
C        2.270671000     -2.084991000      1.366112000
H        1.372483000     -2.566772000      1.730532000
C        3.392229000     -2.011836000      2.154159000
H        3.374456000     -2.437403000      3.148875000
C        4.583954000     -1.400833000      1.691589000
H        5.447724000     -1.379089000      2.343003000
C        4.664393000     -0.848345000      0.438112000
H        5.582376000     -0.393347000      0.088623000
C       -5.234554000     -1.197780000     -0.192026000
H       -5.030491000     -1.969390000      0.558071000
H       -4.926791000     -1.581892000     -1.165884000
C       -6.702072000     -0.767240000     -0.171295000
H       -6.995081000     -0.396022000     -1.155375000
H       -7.366642000     -1.590284000      0.085350000
C       -6.726182000      0.369797000      0.855288000
H       -6.748274000     -0.034950000      1.869079000
H       -7.583492000      1.030928000      0.742027000
C       -5.402947000      1.097312000      0.612954000
H       -5.506027000      1.877690000     -0.148389000
H       -5.008657000      1.557735000      1.519919000
C        2.120381000      1.806794000      1.123655000
H        1.292178000      2.001355000      1.798492000
H        3.020235000      1.517534000      1.661423000
C        2.334239000      2.821867000      0.036279000
H        1.572884000      3.603942000      0.045978000
H        2.133295000      2.355453000     -1.009018000
C        3.736198000      3.420076000     -0.079502000
H        4.496404000      2.638416000     -0.106617000
H        3.933992000      4.046579000      0.790640000
H        3.841430000      4.034249000     -0.974392000
H        1.548930000     -0.724945000     -3.098988000
57
mod2-im3
Cr       1.573360000      0.263869000     -0.642274000
N       -0.516451000      0.214246000     -0.395178000
N       -4.652114000     -0.145179000      0.086458000
C       -1.359540000      1.240200000     -0.643325000
H       -0.906185000      2.163827000     -0.973011000
C       -2.719098000      1.177564000     -0.503249000
H       -3.308403000      2.050213000     -0.738043000
C       -3.325291000     -0.028274000     -0.067464000
C       -2.436890000     -1.099494000      0.191437000
H       -2.812102000     -2.052384000      0.533732000
C       -1.078605000     -0.950642000      0.029441000
C       -0.130473000     -2.086958000      0.355228000
H       -0.055538000     -2.176060000      1.442126000
H       -0.555445000     -3.030148000      0.003322000
C        1.230118000     -1.855960000     -0.232484000
C        1.523927000     -1.807648000     -1.628308000
C        2.844644000     -1.383929000     -1.799018000
H        3.341771000     -1.231612000     -2.744755000
C        3.457810000     -1.272047000     -0.501998000
C        2.462094000     -1.614698000      0.476548000
C        2.804213000     -1.642190000      1.845950000
H        2.072326000     -1.914357000      2.595409000
C        4.092632000     -1.340537000      2.209340000
H        4.376191000     -1.377947000      3.252936000
C        5.072239000     -0.994188000      1.245618000
H        6.078378000     -0.773848000      1.577280000
C        4.772630000     -0.953782000     -0.092821000
H        5.533622000     -0.714250000     -0.824789000
C       -5.330001000     -1.392480000      0.471158000
H       -5.129434000     -1.624072000      1.522750000
H       -4.973198000     -2.227694000     -0.133688000
C       -6.810616000     -1.090728000      0.234090000
H       -7.078168000     -1.326732000     -0.797819000
H       -7.457124000     -1.674155000      0.887236000
C       -6.911079000      0.418530000      0.477985000
H       -6.958483000      0.627302000      1.548621000
H       -7.784673000      0.870544000      0.011658000
C       -5.603926000      0.961255000     -0.101584000
H       -5.703447000      1.198968000     -1.166025000
H       -5.259740000      1.858038000      0.415583000
C        1.655302000      1.992096000     -2.440145000
C        2.936718000      1.947280000     -2.045906000
H        1.295666000      1.403105000     -3.275829000
H        0.972347000      2.719827000     -2.021078000
H        3.658213000      1.309990000     -2.539103000
H        3.316115000      2.606462000     -1.276746000
C        1.878692000      1.488709000      1.011694000
H        1.420878000      0.949685000      1.846775000
H        2.964715000      1.446836000      1.165868000
C        1.390623000      2.934112000      1.005873000
H        0.304523000      2.964823000      0.875402000
H        1.814689000      3.489722000      0.161933000
C        1.741174000      3.687734000      2.296194000
H        2.821713000      3.719338000      2.449986000
H        1.297036000      3.199192000      3.165811000
H        1.375991000      4.716543000      2.265045000
H        0.813307000     -1.991031000     -2.420502000
57
mod2-ts2
Cr       1.699989000      0.079181000     -0.901301000
N       -0.386467000      0.138061000     -0.572750000
N       -4.496124000      0.051331000      0.168352000
C       -1.114504000      1.268832000     -0.441558000
H       -0.570900000      2.198802000     -0.536962000
C       -2.461032000      1.298539000     -0.201728000
H       -2.957296000      2.253209000     -0.122394000
C       -3.176988000      0.080546000     -0.070153000
C       -2.407884000     -1.100187000     -0.206337000
H       -2.872002000     -2.070462000     -0.110515000
C       -1.055933000     -1.041690000     -0.457213000
C       -0.244476000     -2.308542000     -0.647350000
H       -0.543839000     -3.048144000      0.099490000
H       -0.497037000     -2.741603000     -1.619173000
C        1.231840000     -2.048338000     -0.585122000
C        2.127894000     -1.991321000     -1.677093000
C        3.373889000     -1.492620000     -1.227854000
H        4.249462000     -1.338320000     -1.839024000
C        3.321239000     -1.396007000      0.202030000
C        1.981499000     -1.717604000      0.606929000
C        1.621817000     -1.656581000      1.972491000
H        0.617299000     -1.902811000      2.292567000
C        2.580858000     -1.304956000      2.890996000
H        2.330261000     -1.273480000      3.943203000
C        3.904786000     -0.999001000      2.490951000
H        4.634109000     -0.743717000      3.248682000
C        4.281532000     -1.035852000      1.170304000
H        5.299205000     -0.811137000      0.877343000
C       -5.293197000     -1.182881000      0.238594000
H       -5.062352000     -1.731547000      1.158073000
H       -5.071625000     -1.833577000     -0.608847000
C       -6.739017000     -0.684035000      0.229504000
H       -7.090044000     -0.578863000     -0.798982000
H       -7.411852000     -1.368987000      0.742414000
C       -6.647285000      0.688848000      0.903402000
H       -6.608930000      0.576696000      1.988802000
H       -7.486725000      1.339728000      0.665452000
C       -5.320523000      1.250082000      0.389788000
H       -5.452072000      1.798444000     -0.549024000
H       -4.844315000      1.918090000      1.108974000
C        1.759175000      1.002878000     -2.821213000
C        2.115935000      2.103529000     -2.034186000
H        2.520601000      0.503507000     -3.406736000
H        0.748201000      0.933598000     -3.206218000
H        3.137220000      2.457431000     -2.042029000
H        1.381244000      2.869209000     -1.834148000
C        2.431779000      1.871407000      0.157282000
H        1.973892000      1.228074000      0.929646000
H        3.506723000      1.693467000      0.163737000
C        2.112696000      3.317569000      0.493746000
H        1.034997000      3.495796000      0.424559000
H        2.583557000      3.986450000     -0.231034000
C        2.587542000      3.704020000      1.899402000
H        3.666733000      3.574540000      1.999618000
H        2.104962000      3.093949000      2.665337000
H        2.355693000      4.749784000      2.107834000
H        1.873395000     -2.214040000     -2.702310000
57
mod2-im4
Cr       1.383935000      0.159934000     -0.409290000
N       -0.702444000      0.322820000     -0.256374000
N       -4.861819000      0.406631000      0.119713000
C       -1.355917000      1.394407000      0.247995000
H       -0.740127000      2.228971000      0.553435000
C       -2.713213000      1.476065000      0.388497000
H       -3.143189000      2.380290000      0.790187000
C       -3.526853000      0.380044000      0.000296000
C       -2.836419000     -0.740619000     -0.519726000
H       -3.377565000     -1.622363000     -0.829426000
C       -1.465265000     -0.738283000     -0.637953000
C       -0.740644000     -1.938139000     -1.219866000
H       -1.069888000     -2.842364000     -0.702176000
H       -1.046348000     -2.060579000     -2.262050000
C        0.752153000     -1.800848000     -1.148079000
C        1.586285000     -1.269722000     -2.160901000
C        2.885782000     -1.085138000     -1.637810000
H        3.731025000     -0.684680000     -2.175417000
C        2.921370000     -1.645337000     -0.316705000
C        1.586290000     -2.081758000      0.000015000
C        1.315000000     -2.655226000      1.265184000
H        0.316360000     -2.985589000      1.520681000
C        2.353420000     -2.824237000      2.146384000
H        2.169277000     -3.288599000      3.106271000
C        3.671729000     -2.415806000      1.824322000
H        4.461726000     -2.583284000      2.544608000
C        3.963315000     -1.823202000      0.621932000
H        4.974490000     -1.522293000      0.380486000
C       -5.751168000     -0.673990000     -0.332901000
H       -5.657642000     -1.543259000      0.326898000
H       -5.492120000     -0.987624000     -1.345427000
C       -7.147390000     -0.054711000     -0.252513000
H       -7.381575000      0.458045000     -1.187560000
H       -7.918451000     -0.803818000     -0.081512000
C       -7.024247000      0.956065000      0.892266000
H       -7.106549000      0.449435000      1.855933000
H       -7.784072000      1.734856000      0.859587000
C       -5.613668000      1.521043000      0.718934000
H       -5.606275000      2.386779000      0.048317000
H       -5.166233000      1.822369000      1.667143000
C        1.924238000      1.270013000      1.202882000
H        1.140142000      1.481442000      1.923815000
H        2.819938000      0.889416000      1.686968000
C        2.153188000      2.335192000      0.166373000
H        1.354987000      3.079237000      0.179016000
H        2.036791000      1.898577000     -0.901933000
C        3.516863000      3.046909000      0.119777000
H        3.637532000      3.566647000      1.074560000
H        3.476471000      3.821473000     -0.651618000
C        4.727906000      2.152020000     -0.134283000
H        4.785647000      1.373650000      0.631377000
H        4.599651000      1.638038000     -1.093619000
C        6.038844000      2.936969000     -0.153589000
H        6.029672000      3.704369000     -0.930486000
H        6.888453000      2.280468000     -0.345705000
H        6.213986000      3.434481000      0.802534000
H        1.259687000     -0.978934000     -3.148488000
63
mod2-im5
Cr      -1.241699000     -0.603673000      0.796690000
N        0.809058000     -0.229965000      0.500604000
N        4.903590000      0.259219000     -0.177996000
C        1.534582000      0.713103000      1.140056000
H        0.997845000      1.338500000      1.838708000
C        2.875223000      0.916281000      0.956859000
H        3.368001000      1.689647000      1.525182000
C        3.589579000      0.104088000      0.039686000
C        2.824030000     -0.882091000     -0.627542000
H        3.286234000     -1.540382000     -1.347909000
C        1.475790000     -1.016891000     -0.387897000
C        0.653671000     -2.043446000     -1.140492000
H        0.493560000     -1.680964000     -2.159273000
H        1.224104000     -2.970591000     -1.235617000
C       -0.667265000     -2.288116000     -0.473217000
C       -0.838741000     -2.863068000      0.821929000
C       -2.182364000     -2.756806000      1.190768000
H       -2.608257000     -3.084552000      2.126714000
C       -2.918456000     -2.218992000      0.077372000
C       -1.978588000     -1.971627000     -0.981794000
C       -2.435681000     -1.487779000     -2.226771000
H       -1.744919000     -1.312184000     -3.041305000
C       -3.779610000     -1.266783000     -2.394596000
H       -4.148436000     -0.916691000     -3.349760000
C       -4.705347000     -1.502055000     -1.347675000
H       -5.757162000     -1.323543000     -1.528499000
C       -4.294659000     -1.968520000     -0.124331000
H       -5.011471000     -2.170879000      0.661484000
C        5.698783000     -0.601885000     -1.066449000
H        5.444535000     -0.404177000     -2.113354000
H        5.499269000     -1.655155000     -0.862548000
C        7.144304000     -0.210729000     -0.755016000
H        7.521509000     -0.810472000      0.075735000
H        7.803956000     -0.369140000     -1.606326000
C        7.035180000      1.260718000     -0.342341000
H        6.969421000      1.898533000     -1.226068000
H        7.880204000      1.602460000      0.252726000
C        5.721579000      1.315380000      0.439053000
H        5.876429000      1.102647000      1.502187000
H        5.227265000      2.284306000      0.355455000
C       -1.393502000      0.196372000      3.155250000
C       -2.686870000      0.130072000      2.805517000
H       -0.896655000     -0.624963000      3.658391000
H       -0.843239000      1.124231000      3.066246000
H       -3.280612000     -0.752977000      2.999721000
H       -3.206086000      0.984113000      2.391897000
C       -1.847573000      1.129160000     -0.184081000
H       -1.405221000      1.053058000     -1.182171000
H       -2.926964000      0.979652000     -0.301183000
C       -1.531934000      2.497232000      0.412833000
H       -0.448862000      2.610411000      0.520268000
H       -1.950450000      2.594633000      1.422076000
C       -2.039768000      3.690114000     -0.421931000
H       -1.647679000      3.602969000     -1.441124000
H       -1.609726000      4.608273000     -0.007166000
C       -3.560646000      3.839993000     -0.471991000
H       -4.009122000      2.943257000     -0.909003000
H       -3.947110000      3.909811000      0.551419000
C       -4.011120000      5.064600000     -1.266665000
H       -3.611952000      5.985397000     -0.835040000
H       -5.098886000      5.150400000     -1.281679000
H       -3.668612000      5.010423000     -2.302790000
H       -0.042258000     -3.242627000      1.444605000
63
mod2-ts3
Cr       1.232667000     -0.866809000     -0.977024000
N       -0.777559000     -0.310944000     -0.635142000
N       -4.755768000      0.638594000      0.212825000
C       -1.305508000      0.895906000     -0.935957000
H       -0.637366000      1.604139000     -1.406466000
C       -2.600401000      1.258441000     -0.684005000
H       -2.932767000      2.244016000     -0.970593000
C       -3.478683000      0.334708000     -0.060733000
C       -2.918566000     -0.926810000      0.253980000
H       -3.514774000     -1.685338000      0.738962000
C       -1.605942000     -1.214679000     -0.043309000
C       -1.022593000     -2.582373000      0.254185000
H       -1.360895000     -2.916351000      1.238266000
H       -1.430207000     -3.298754000     -0.464475000
C        0.475321000     -2.587738000      0.169120000
C        1.261371000     -3.117471000     -0.879496000
C        2.606445000     -2.716216000     -0.698052000
H        3.433161000     -2.969227000     -1.343418000
C        2.705702000     -2.068926000      0.577732000
C        1.377084000     -1.963487000      1.112326000
C        1.162849000     -1.318251000      2.351453000
H        0.167396000     -1.237356000      2.769398000
C        2.247780000     -0.819095000      3.030384000
H        2.106263000     -0.341049000      3.990795000
C        3.558868000     -0.934092000      2.506951000
H        4.387828000     -0.543369000      3.082640000
C        3.797841000     -1.542906000      1.298679000
H        4.805483000     -1.635417000      0.913856000
C       -5.722233000     -0.308265000      0.789766000
H       -5.486322000     -0.496546000      1.842713000
H       -5.691095000     -1.261714000      0.260009000
C       -7.067262000      0.402996000      0.633365000
H       -7.501046000      0.168965000     -0.340872000
H       -7.781692000      0.100675000      1.397007000
C       -6.696908000      1.887774000      0.708087000
H       -6.565908000      2.194040000      1.747890000
H       -7.445885000      2.539051000      0.261074000
C       -5.358861000      1.958925000     -0.029131000
H       -5.499194000      2.120547000     -1.103179000
H       -4.714872000      2.752769000      0.352062000
C        1.239615000     -0.790411000     -3.107126000
C        1.835517000      0.446670000     -2.838032000
H        1.854192000     -1.605469000     -3.467607000
H        0.196280000     -0.822414000     -3.399590000
H        2.892492000      0.581641000     -3.019342000
H        1.248587000      1.347678000     -2.936247000
C        2.335292000      1.030017000     -0.745458000
H        1.862456000      0.830143000      0.232802000
H        3.360689000      0.667832000     -0.708531000
C        2.270133000      2.524683000     -1.007620000
H        1.227623000      2.836786000     -1.125575000
H        2.772835000      2.765433000     -1.948856000
C        2.898487000      3.378490000      0.109360000
H        2.412372000      3.146515000      1.063216000
H        2.664725000      4.426630000     -0.102848000
C        4.414074000      3.232627000      0.257160000
H        4.667177000      2.200311000      0.516311000
H        4.888741000      3.432195000     -0.709708000
C        4.997402000      4.170960000      1.312097000
H        4.800308000      5.216184000      1.063601000
H        6.078327000      4.049125000      1.396013000
H        4.564136000      3.978146000      2.296483000
H        0.879280000     -3.668790000     -1.725350000
63
mod2-im6
Cr      -0.828429000      0.284456000     -0.492607000
N        1.204365000     -0.206231000     -0.306919000
N        5.289130000     -0.948903000      0.154896000
C        1.672135000     -1.397769000      0.130120000
H        0.928116000     -2.148302000      0.358445000
C        2.996347000     -1.694951000      0.294436000
H        3.271813000     -2.680191000      0.636918000
C        3.977992000     -0.711124000      0.007587000
C        3.481646000      0.535416000     -0.442513000
H        4.159176000      1.344118000     -0.673137000
C        2.130376000      0.750450000     -0.590853000
C        1.614357000      2.084807000     -1.097161000
H        2.062894000      2.889700000     -0.509778000
H        1.964783000      2.229816000     -2.122254000
C        0.116748000      2.174672000     -1.062212000
C       -0.758709000      1.857680000     -2.128274000
C       -2.085953000      1.837022000     -1.644036000
H       -2.966300000      1.614443000     -2.226435000
C       -2.074133000      2.293620000     -0.283303000
C       -0.697920000      2.492692000      0.090176000
C       -0.379161000      2.917961000      1.401890000
H        0.650434000      3.068583000      1.700139000
C       -1.404815000      3.177638000      2.275984000
H       -1.179945000      3.532503000      3.273201000
C       -2.760090000      3.004118000      1.899659000
H       -3.535892000      3.235748000      2.617605000
C       -3.103583000      2.557693000      0.648785000
H       -4.141305000      2.435313000      0.366936000
C        6.345299000      0.012835000     -0.195835000
H        6.360140000      0.838684000      0.523537000
H        6.171374000      0.431199000     -1.188512000
C        7.629538000     -0.815227000     -0.127809000
H        7.816820000     -1.291553000     -1.092235000
H        8.497559000     -0.205423000      0.116377000
C        7.316765000     -1.872433000      0.936005000
H        7.440435000     -1.452233000      1.936134000
H        7.952165000     -2.753364000      0.864155000
C        5.844436000     -2.203411000      0.687710000
H        5.731041000     -3.009351000     -0.045028000
H        5.324257000     -2.498548000      1.600071000
C       -1.582893000     -0.846930000      1.015485000
H       -0.864014000     -1.225788000      1.735859000
H       -2.428437000     -0.371919000      1.506107000
C       -1.931285000     -1.786325000     -0.105702000
H       -1.251527000     -2.639640000     -0.133914000
H       -1.716519000     -1.293001000     -1.133677000
C       -3.382462000     -2.281693000     -0.238063000
H       -3.602356000     -2.849126000      0.668822000
H       -3.430058000     -2.991324000     -1.069521000
C       -4.433393000     -1.193276000     -0.452287000
H       -4.423975000     -0.491700000      0.387604000
H       -4.161810000     -0.616278000     -1.343735000
C       -5.858214000     -1.731243000     -0.635583000
H       -6.502595000     -0.900975000     -0.941050000
H       -5.871527000     -2.443324000     -1.468320000
C       -6.464993000     -2.388961000      0.606208000
H       -5.868544000     -3.257222000      0.901287000
H       -6.415785000     -1.685296000      1.444580000
C       -7.912773000     -2.827965000      0.394654000
H       -8.550300000     -1.978235000      0.139652000
H       -8.321546000     -3.291247000      1.293861000
H       -7.990692000     -3.554866000     -0.417198000
H       -0.451611000      1.596024000     -3.130167000
