6
Ethylene E(RwB97XD) =  -78.5905857525
C        0.000000000      0.663846000      0.000000000
H        0.924664000      1.233985000      0.000000000
H       -0.924627000      1.234022000      0.000000000
C        0.000000000     -0.663846000      0.000000000
H       -0.924664000     -1.233985000      0.000000000
H        0.924627000     -1.234022000      0.000000000
39
1 E(RwB97XD) =  -970.268229768
Rh      -1.171776000     -0.001498000      0.019328000
B        2.121550000      0.024537000     -0.081632000
H        3.322057000     -0.023367000     -0.170632000
N        1.498067000     -1.113540000     -0.927536000
N        0.165511000     -1.316263000     -1.003445000
C        1.208187000     -2.929781000     -2.162050000
H        1.385301000     -3.802424000     -2.770093000
N        1.605099000      1.367621000     -0.614178000
N        0.282902000      1.618574000     -0.679995000
C        1.403943000      3.325630000     -1.622303000
H        1.620023000      4.259016000     -2.117590000
N        1.687768000     -0.185587000      1.376537000
N        0.380195000     -0.248470000      1.690364000
C        1.595934000     -0.683543000      3.529683000
H        1.864683000     -0.919056000      4.547304000
C        2.143698000     -2.070251000     -1.615662000
H        3.222042000     -2.068869000     -1.664118000
C       -0.019052000     -2.411478000     -1.744234000
H       -1.014456000     -2.779922000     -1.941344000
C        2.301587000      2.375812000     -1.174187000
H        3.379875000      2.338700000     -1.214870000
C        0.150315000      2.795480000     -1.290329000
H       -0.831886000      3.204861000     -1.476680000
C        2.441594000     -0.446110000      2.462427000
H        3.519062000     -0.443128000      2.392895000
C        0.311536000     -0.549491000      2.985818000
H       -0.651234000     -0.660832000      3.463566000
C       -2.279591000      0.926408000      1.618942000
H       -3.012571000      0.237898000      2.027514000
H       -1.540309000      1.297395000      2.320818000
C       -2.529624000      1.626283000      0.446445000
H       -2.000603000      2.552332000      0.251176000
H       -3.474288000      1.511297000     -0.073826000
C       -2.660633000     -1.449411000     -0.101434000
H       -3.481306000     -1.338741000      0.605663000
H       -2.244958000     -2.455283000     -0.108052000
C       -2.662048000     -0.648076000     -1.289534000
H       -2.223518000     -1.023844000     -2.211224000
H       -3.487603000      0.033531000     -1.475813000
4
Acetylene E(RwB97XD) =  -77.3311868479
C        0.000000000      0.000000000      0.601632000
H        0.000000000      0.000000000      1.667653000
C        0.000000000      0.000000000     -0.601632000
H        0.000000000      0.000000000     -1.667653000
37
A E(RwB97XD) =  -969.005291726
Rh      -1.179883000      0.059324000     -0.002155000
B        2.103061000     -0.057014000      0.000323000
H        3.307518000     -0.035137000     -0.002952000
N        1.583074000     -0.838708000     -1.216070000
N        0.260108000     -0.948159000     -1.444638000
C        1.379496000     -1.880010000     -3.156856000
H        1.596246000     -2.382563000     -4.086212000
N        1.556769000      1.387900000     -0.082207000
N        0.233882000      1.650796000     -0.095674000
C        1.349403000      3.589308000     -0.205663000
H        1.567027000      4.643866000     -0.264241000
N        1.586879000     -0.692696000      1.300310000
N        0.264476000     -0.775156000      1.543356000
C        1.388492000     -1.506331000      3.347461000
H        1.606932000     -1.898656000      4.328015000
C        2.278959000     -1.389117000     -2.229505000
H        3.358551000     -1.389089000     -2.214514000
C        0.125277000     -1.571022000     -2.614616000
H       -0.858802000     -1.759294000     -3.018856000
C        2.248000000      2.539348000     -0.147109000
H        3.327501000      2.524615000     -0.146924000
C        0.094534000      2.974970000     -0.170002000
H       -0.892345000      3.409793000     -0.193786000
C        2.285538000     -1.124475000      2.367908000
H        3.365073000     -1.126564000      2.349976000
C        0.132793000     -1.261004000      2.776967000
H       -0.850038000     -1.403103000      3.202608000
C       -2.627074000      1.414154000      0.557084000
H       -3.014679000      1.824835000      1.474288000
C       -2.628277000      1.340359000     -0.711872000
H       -3.018476000      1.642730000     -1.669230000
C       -2.564244000     -1.486417000     -0.605787000
H       -3.376129000     -1.059189000     -1.186333000
H       -1.978477000     -2.254180000     -1.099299000
C       -2.563560000     -1.404463000      0.779191000
H       -1.977291000     -2.109594000      1.358156000
H       -3.375520000     -0.912602000      1.305906000
31
[TpRh(C2H2)] E(RwB97XD) =  -890.377835280
Rh      -1.139523000      0.003224000     -0.679089000
B        1.660870000     -0.003608000      0.955216000
H        2.647326000     -0.006602000      1.644149000
N        1.603892000      1.254720000      0.074159000
N        0.514071000      1.478615000     -0.686031000
C        1.983509000      3.141770000     -1.014955000
H        2.440732000      4.046699000     -1.382659000
N        0.387440000     -0.008280000      1.841862000
N       -0.843441000     -0.006039000      1.294969000
C       -1.071605000     -0.019218000      3.512347000
H       -1.509150000     -0.025307000      4.497651000
N        1.604902000     -1.253915000      0.062615000
N        0.515477000     -1.471371000     -0.700117000
C        1.985748000     -3.130984000     -1.043273000
H        2.443421000     -4.032426000     -1.418918000
C        2.503743000      2.241111000     -0.104141000
H        3.443313000      2.228541000      0.427665000
C        0.728090000      2.613134000     -1.347121000
H       -0.026011000      2.990412000     -2.022371000
C        0.272572000     -0.016226000      3.181069000
H        1.157456000     -0.019023000      3.798863000
C       -1.737971000     -0.012580000      2.284927000
H       -2.792191000     -0.011943000      2.056861000
C        2.505152000     -2.238358000     -0.124109000
H        3.444456000     -2.230296000      0.408263000
C        0.730233000     -2.599854000     -1.371147000
H       -0.023441000     -2.971316000     -2.050093000
C       -2.918616000     -0.649985000     -1.208967000
H       -3.549083000     -1.509804000     -1.391381000
C       -2.919056000      0.660488000     -1.201762000
H       -3.549836000      1.522113000     -1.374491000
37
TS_A_k2-A E(RwB97XD) =  -968.999809966
C        1.398884000      2.559133000     -0.960756000
C        0.585168000      3.678910000     -1.151077000
C       -0.698582000      3.205571000     -0.947654000
C       -0.776700000     -2.172976000     -1.938888000
C       -2.043318000     -2.075376000     -2.516407000
C       -2.555018000     -0.892158000     -2.012525000
C       -1.075564000      0.198380000      3.131978000
C       -2.343312000     -0.407179000      3.066785000
C       -2.762680000     -0.149915000      1.778116000
C        1.157585000     -2.249993000      1.095518000
C        1.975789000     -2.472286000     -0.009563000
B       -1.795947000      0.945260000     -0.335669000
N        0.654290000      1.491990000     -0.669845000
N       -0.633117000      1.893687000     -0.663315000
N       -0.544983000     -1.123330000     -1.143829000
N       -1.641338000     -0.339022000     -1.198850000
N       -0.747275000      0.774427000      1.979187000
N       -1.792181000      0.556144000      1.153012000
Rh       1.173123000     -0.479836000     -0.095020000
H        2.473359000      2.468435000     -1.010908000
H        0.887059000      4.682688000     -1.403695000
H       -1.654597000      3.704984000     -0.984285000
H       -0.026743000     -2.937159000     -2.072051000
H       -2.513219000     -2.762236000     -3.201866000
H       -3.505310000     -0.404746000     -2.169192000
H       -0.394888000      0.251229000      3.971719000
H       -2.877412000     -0.933375000      3.842907000
H       -3.677202000     -0.409571000      1.264238000
H        1.591838000     -2.045332000      2.070076000
H        0.125678000     -2.590059000      1.112865000
H        1.624395000     -3.037532000     -0.866810000
H        3.056485000     -2.450132000      0.101807000
H       -2.839653000      1.464844000     -0.650935000
C        3.154145000      0.128041000      0.378158000
H        4.024535000      0.049658000     -0.243110000
C        2.442744000      0.368461000      1.368105000
H        2.072255000      0.725689000      2.308230000
37
k2-A E(RwB97XD) =  -969.002996518
C        2.439040000     -0.581164000     -1.724219000
C        3.389215000      0.435128000     -1.848640000
C        2.834669000      1.506668000     -1.170049000
C       -2.554335000      1.094168000     -1.292707000
C       -2.702107000      2.482983000     -1.312121000
C       -1.520591000      2.958504000     -0.770168000
C        1.205901000      0.128793000      3.282810000
C       -0.138467000      0.468334000      3.528005000
C       -0.511683000      1.167095000      2.398832000
C       -2.003177000     -1.687009000      0.863110000
C       -2.234396000     -2.192701000     -0.411485000
B        0.666704000      1.925756000      0.203241000
N        1.388144000     -0.143155000     -1.028882000
N        1.634921000      1.138356000     -0.694846000
N       -1.369238000      0.760686000     -0.775136000
N       -0.737850000      1.912244000     -0.458387000
N        1.619114000      0.581349000      2.102340000
N        0.555430000      1.211574000      1.564286000
Rh      -0.394655000     -1.086161000     -0.419120000
H        2.457992000     -1.595415000     -2.093992000
H        4.341333000      0.393304000     -2.352830000
H        3.211620000      2.499869000     -0.980194000
H       -3.237934000      0.331266000     -1.633692000
H       -3.542462000      3.054135000     -1.672915000
H       -1.178480000      3.964491000     -0.580268000
H        1.892140000     -0.416276000      3.917911000
H       -0.740635000      0.245979000      4.395757000
H       -1.449968000      1.630732000      2.129073000
H       -1.625086000     -2.330268000      1.652511000
H       -2.479544000     -0.772516000      1.203109000
H       -2.928984000     -1.709879000     -1.093096000
H       -2.049336000     -3.242246000     -0.623412000
H        1.038407000      3.072170000      0.277246000
C        0.551226000     -2.991186000     -0.488222000
H        0.536048000     -3.714084000     -1.280071000
C        0.800994000     -2.479034000      0.616449000
H        1.209466000     -2.253646000      1.583872000
41
k2-A C2H2 E(RwB97XD) =  -1046.32394298
C       -0.633757000     -2.689571000     -1.078456000
C        0.361138000     -3.327086000     -1.819879000
C        1.354022000     -2.373972000     -1.939849000
C       -0.433443000      2.823652000     -0.946110000
C        0.472871000      3.370532000     -1.860586000
C        1.379297000      2.352256000     -2.082142000
C        3.520846000     -0.695372000      1.957523000
C        3.430391000      0.698997000      2.136564000
C        2.764839000      1.134672000      1.006230000
B        1.843704000      0.004499000     -1.149512000
N       -0.260687000     -1.444482000     -0.776856000
N        0.963060000     -1.252965000     -1.309267000
N       -0.095699000      1.571040000     -0.632161000
N        1.016827000      1.287707000     -1.340416000
N        2.954977000     -1.079095000      0.817151000
N        2.486570000      0.047929000      0.247868000
Rh      -1.332573000     -0.068049000      0.393410000
H       -1.593921000     -3.060087000     -0.754307000
H        0.355540000     -4.331411000     -2.211885000
H        2.318967000     -2.409595000     -2.420467000
H       -1.309754000      3.280288000     -0.512364000
H        0.463956000      4.357031000     -2.296249000
H        2.261699000      2.304073000     -2.701874000
H        3.968527000     -1.432829000      2.610005000
H        3.799589000      1.297306000      2.955688000
H        2.464560000      2.125479000      0.696295000
H        2.676500000     -0.032287000     -2.025334000
C       -2.752207000      0.122580000     -1.211154000
H       -2.737791000      0.833497000     -2.013994000
C       -3.130248000     -0.856142000     -0.538935000
H       -3.740005000     -1.687300000     -0.243766000
C       -2.853139000      0.526731000      1.921670000
H       -2.551732000      0.083266000      2.862365000
H       -3.835969000      0.251656000      1.555808000
C       -2.222159000      1.650528000      1.432993000
H       -2.723620000      2.258545000      0.686464000
H       -1.407222000      2.122164000      1.973027000
C       -0.776745000     -1.384012000      2.042849000
H       -1.266492000     -2.292461000      2.328976000
C        0.054892000     -0.460825000      2.016626000
H        0.929506000      0.103628000      2.287407000
35
B E(RwB97XD) =  -967.738745320
Rh      -1.193843000     -0.064132000      0.097436000
B        2.051525000      0.168674000     -0.263892000
H        3.236589000      0.293746000     -0.440513000
N        1.519227000     -1.039789000     -1.053465000
N        0.208789000     -1.351346000     -1.035670000
C        1.298380000     -2.867371000     -2.280905000
H        1.504666000     -3.718072000     -2.910966000
N        1.314824000      1.439129000     -0.742132000
N       -0.024861000      1.563329000     -0.651648000
C        0.813794000      3.457801000     -1.502737000
H        0.887786000      4.451510000     -1.915046000
N        1.751398000     -0.034879000      1.232702000
N        0.478259000     -0.170016000      1.646752000
C        1.837254000     -0.259187000      3.431858000
H        2.191617000     -0.340606000      4.447371000
C        2.197154000     -1.935916000     -1.795764000
H        3.264986000     -1.841797000     -1.923297000
C        0.061978000     -2.451027000     -1.770953000
H       -0.916399000     -2.890955000     -1.894624000
C        1.841523000      2.567599000     -1.250636000
H        2.908070000      2.653954000     -1.392861000
C       -0.340768000      2.775849000     -1.105996000
H       -1.372922000      3.089887000     -1.120103000
C        2.590289000     -0.083765000      2.285071000
H        3.655919000      0.011569000      2.140404000
C        0.514397000     -0.305048000      2.970137000
H       -0.406933000     -0.421128000      3.523203000
C       -2.613340000      1.267501000      0.775608000
H       -2.798232000      1.806276000      1.688237000
C       -2.908112000      0.992315000     -0.424627000
H       -3.515800000      1.081140000     -1.308300000
C       -2.120772000     -1.709826000      1.007736000
H       -1.938689000     -2.127198000      1.978537000
C       -2.624123000     -1.618435000     -0.129443000
H       -3.254742000     -1.833688000     -0.969090000
37
TS_A_C E(RwB97XD) =  -968.977567780
Rh       1.093103000      0.083113000      0.099208000
B       -2.117407000     -0.125555000     -0.086634000
H       -3.316780000     -0.226512000     -0.125926000
N       -1.614856000     -0.271718000      1.366945000
N       -0.296472000     -0.220544000      1.641531000
C       -1.410275000     -0.549856000      3.554600000
H       -1.628885000     -0.704903000      4.599157000
N       -1.674047000      1.244718000     -0.630729000
N       -0.369031000      1.575960000     -0.653516000
C       -1.560672000      3.277274000     -1.498126000
H       -1.820416000      4.228650000     -1.934960000
N       -1.462952000     -1.240739000     -0.932193000
N       -0.122769000     -1.363433000     -0.991508000
C       -1.052961000     -2.998515000     -2.214074000
H       -1.170771000     -3.861159000     -2.850491000
C       -2.306946000     -0.470440000      2.504344000
H       -3.383809000     -0.542106000      2.480747000
C       -0.155564000     -0.386000000      2.954832000
H        0.831487000     -0.378804000      3.392037000
C       -2.414096000      2.252198000     -1.134801000
H       -3.488166000      2.162532000     -1.198286000
C       -0.284156000      2.796802000     -1.172461000
H        0.683909000      3.263586000     -1.283121000
C       -2.045999000     -2.212448000     -1.659563000
H       -3.121626000     -2.273754000     -1.727472000
C        0.138265000     -2.419747000     -1.758405000
H        1.161241000     -2.716967000     -1.942810000
C        2.851880000      1.279127000     -0.413694000
H        3.491839000      1.687776000     -1.182243000
C        2.296735000      1.570171000      0.717670000
H        2.308924000      2.354369000      1.459699000
C        2.513390000     -1.326639000      0.510257000
H        3.096360000     -1.204448000      1.422517000
H        2.090050000     -2.323816000      0.399831000
C        3.034557000     -0.675454000     -0.688062000
H        2.734785000     -1.066056000     -1.660096000
H        4.085192000     -0.399269000     -0.698587000
37
C E(RwB97XD) =  -969.042377245
Rh      -0.799336000     -0.020581000     -0.661254000
B        1.936931000      0.031645000      0.919340000
H        2.922382000      0.048674000      1.609835000
N        0.670818000     -0.031608000      1.818128000
N       -0.575938000     -0.061626000      1.300492000
C       -0.748783000     -0.150391000      3.519580000
H       -1.163086000     -0.206134000      4.513326000
N        1.939228000     -1.207138000      0.004084000
N        0.877200000     -1.461703000     -0.786788000
C        2.398285000     -3.086611000     -1.069905000
H        2.889803000     -3.979205000     -1.423163000
N        1.851996000      1.309609000      0.064690000
N        0.768426000      1.527197000     -0.706852000
C        2.167404000      3.268497000     -0.914581000
H        2.592669000      4.209785000     -1.224629000
C        0.585210000     -0.083794000      3.159666000
H        1.483451000     -0.069423000      3.757738000
C       -1.444649000     -0.135919000      2.307599000
H       -2.501741000     -0.189406000      2.101927000
C        2.868189000     -2.171263000     -0.146609000
H        3.791225000     -2.135165000      0.412342000
C        1.139163000     -2.591838000     -1.437988000
H        0.414222000     -2.992566000     -2.132151000
C        2.708698000      2.343487000     -0.040968000
H        3.636311000      2.345184000      0.511485000
C        0.943542000      2.705084000     -1.301011000
H        0.185724000      3.088573000     -1.969321000
C       -3.516942000     -0.878101000     -0.594453000
H       -4.397317000     -1.517895000     -0.676853000
C       -2.263005000     -1.352854000     -0.674163000
H       -2.070955000     -2.424629000     -0.776547000
C       -2.351408000      1.289114000     -0.667282000
H       -2.183770000      2.184189000     -0.058766000
H       -2.333859000      1.599193000     -1.730673000
C       -3.687331000      0.594949000     -0.361423000
H       -4.508816000      1.005401000     -0.965222000
H       -3.983116000      0.776068000      0.683336000
43
C C2H4 E(RwB97XD) =  -1047.66682372
Rh      -0.822841000      0.282769000      0.254876000
B        2.230584000     -0.455583000     -0.456000000
H        3.358321000     -0.762626000     -0.745403000
N        1.224442000     -1.256499000     -1.312284000
N       -0.107376000     -1.121012000     -1.143067000
C        0.253690000     -2.683131000     -2.701223000
H        0.087208000     -3.439564000     -3.451429000
N        2.013102000      1.048603000     -0.703027000
N        0.805078000      1.610618000     -0.501644000
C        2.214835000      3.175004000     -1.281196000
H        2.610844000      4.116936000     -1.626220000
N        1.950416000     -0.796038000      1.021593000
N        0.719060000     -0.621480000      1.539930000
C        2.009685000     -1.634162000      3.069199000
H        2.340501000     -2.101542000      3.983014000
C        1.464886000     -2.194959000     -2.245765000
H        2.480420000     -2.444992000     -2.513227000
C       -0.706102000     -1.971404000     -1.973666000
H       -1.784185000     -2.008134000     -2.011966000
C        2.878609000      1.967443000     -1.173246000
H        3.899191000      1.695253000     -1.396507000
C        0.912572000      2.891237000     -0.847836000
H        0.055269000      3.545945000     -0.779183000
C        2.745069000     -1.406265000      1.920766000
H        3.771772000     -1.633902000      1.677031000
C        0.740008000     -1.123125000      2.772690000
H       -0.153304000     -1.100349000      3.379912000
C       -3.363235000      0.102173000     -1.103120000
H       -4.130087000      0.214951000     -1.870585000
C       -2.188136000      0.731026000     -1.165157000
H       -1.914503000      1.391297000     -1.990022000
C       -2.302877000     -1.018224000      0.852585000
H       -1.924015000     -2.020911000      0.626836000
H       -2.447299000     -0.969300000      1.940171000
C       -3.631207000     -0.753989000      0.104543000
H       -4.350364000     -0.241080000      0.761189000
H       -4.121989000     -1.696370000     -0.175500000
C       -1.959764000      1.977248000      1.088844000
H       -1.747433000      2.848630000      0.478417000
H       -3.005514000      1.701625000      1.153628000
C       -1.052916000      1.525797000      2.025978000
H       -1.381337000      0.886957000      2.839584000
H       -0.092327000      2.013105000      2.159979000
41
C C2H2 E(RwB97XD) =  -1046.39965854
Rh       0.838774000      0.235980000     -0.286038000
B       -2.231951000     -0.373133000      0.495804000
H       -3.361741000     -0.639175000      0.816253000
N       -1.234028000     -1.000542000      1.495690000
N        0.099360000     -0.883924000      1.324942000
C       -0.274850000     -2.113549000      3.153753000
H       -0.114913000     -2.704497000      4.041415000
N       -2.028106000      1.150614000      0.475571000
N       -0.819507000      1.673352000      0.192470000
C       -2.256971000      3.347489000      0.602773000
H       -2.668146000      4.335405000      0.737707000
N       -1.923639000     -0.966730000     -0.896838000
N       -0.686881000     -0.871554000     -1.421199000
C       -1.947597000     -2.141030000     -2.773654000
H       -2.261425000     -2.761851000     -3.597725000
C       -1.482251000     -1.740327000      2.591226000
H       -2.499903000     -1.946191000      2.886744000
C        0.691364000     -1.546962000      2.316281000
H        1.769017000     -1.562328000      2.376946000
C       -2.911617000      2.136606000      0.727363000
H       -3.936660000      1.904862000      0.974824000
C       -0.942226000      2.995236000      0.265344000
H       -0.086625000      3.625974000      0.070004000
C       -2.700885000     -1.727615000     -1.689938000
H       -3.729429000     -1.920202000     -1.424744000
C       -0.685537000     -1.577320000     -2.550344000
H        0.220608000     -1.659650000     -3.134077000
C        3.436651000      0.350573000      0.967925000
H        4.232609000      0.598649000      1.671082000
C        2.224920000      0.907201000      1.027103000
H        1.944464000      1.640917000      1.784846000
C        2.319937000     -1.147902000     -0.645648000
H        2.026536000     -2.052317000     -0.101289000
H        2.357956000     -1.404759000     -1.712005000
C        3.681558000     -0.629804000     -0.146670000
H        4.215314000     -0.122611000     -0.963831000
H        4.335028000     -1.453856000      0.171092000
C        1.268307000      1.125709000     -2.197921000
H        0.860018000      0.751078000     -3.113514000
C        1.871527000      1.820876000     -1.374346000
H        2.507839000      2.553528000     -0.924955000
35
TS_B_D E(RwB97XD) =  -967.725854459
Rh      -1.149012000     -0.000067000      0.124983000
B        2.089304000      0.000148000     -0.147651000
H        3.290692000      0.000245000     -0.229711000
N        1.506289000     -1.253890000     -0.828012000
N        0.177924000     -1.474997000     -0.835366000
C        1.195235000     -3.164643000     -1.900173000
H        1.361287000     -4.082924000     -2.440956000
N        1.506096000      1.254236000     -0.827780000
N        0.177712000      1.475280000     -0.834889000
C        1.194787000      3.165277000     -1.899357000
H        1.360708000      4.083717000     -2.439911000
N        1.653131000     -0.000018000      1.333792000
N        0.345528000     -0.000141000      1.657470000
C        1.549722000     -0.000439000      3.545791000
H        1.817230000     -0.000627000      4.590494000
C        2.142199000     -2.256878000     -1.463316000
H        3.217745000     -2.249118000     -1.556886000
C       -0.025413000     -2.622807000     -1.476340000
H       -1.030862000     -2.999212000     -1.595480000
C        2.141861000      2.257445000     -1.462878000
H        3.217396000      2.249778000     -1.556583000
C       -0.025775000      2.623261000     -1.475508000
H       -1.031260000      2.999630000     -1.594449000
C        2.399278000     -0.000200000      2.453712000
H        3.476965000     -0.000147000      2.389732000
C        0.266107000     -0.000389000      2.986529000
H       -0.702168000     -0.000530000      3.464511000
C       -2.415704000      1.469987000      0.640285000
H       -2.472407000      2.255895000      1.374882000
C       -2.938107000      1.003037000     -0.438998000
H       -3.562637000      1.208469000     -1.294355000
C       -2.415450000     -1.470341000      0.640232000
H       -2.472180000     -2.256125000      1.374955000
C       -2.938043000     -1.003528000     -0.439023000
H       -3.562452000     -1.208772000     -1.294503000
35
D E(RwB97XD) =  -967.806577018
Rh       0.832850000      0.000003000     -0.644784000
B       -1.904941000     -0.000002000      0.901104000
H       -2.898411000     -0.000004000      1.579525000
N       -1.855460000      1.258769000      0.013271000
N       -0.775472000      1.493527000     -0.759630000
C       -2.226895000      3.184172000     -1.012963000
H       -2.679729000      4.104366000     -1.346256000
N       -1.855461000     -1.258765000      0.013262000
N       -0.775473000     -1.493519000     -0.759641000
C       -2.226887000     -3.184172000     -1.012968000
H       -2.679714000     -4.104372000     -1.346254000
N       -0.647384000     -0.000007000      1.813453000
N        0.604763000     -0.000006000      1.307396000
C        0.767418000      0.000019000      3.524501000
H        1.176393000      0.000046000      4.522023000
C       -2.742755000      2.262854000     -0.119933000
H       -3.671992000      2.249253000      0.429621000
C       -0.984003000      2.651993000     -1.381046000
H       -0.234944000      3.043987000     -2.054252000
C       -2.742755000     -2.262851000     -0.119945000
H       -3.671990000     -2.249256000      0.429611000
C       -0.984013000     -2.651971000     -1.381079000
H       -0.234961000     -3.043953000     -2.054300000
C       -0.566419000     -0.000035000      3.156559000
H       -1.467805000     -0.000051000      3.750136000
C        1.472255000     -0.000028000      2.317118000
H        2.530442000     -0.000037000      2.107537000
C        2.351226000     -1.308775000     -0.560242000
H        2.205906000     -2.389403000     -0.509729000
C        3.566066000     -0.738649000     -0.635185000
H        4.497791000     -1.302049000     -0.680685000
C        2.351228000      1.308778000     -0.560234000
H        2.205910000      2.389406000     -0.509715000
C        3.566067000      0.738650000     -0.635184000
H        4.497792000      1.302050000     -0.680685000
41
D C2H4 E(RwB97XD) =  -1046.43857252
Rh      -0.850980000      0.277456000      0.268467000
B        2.187146000     -0.467226000     -0.490570000
H        3.308878000     -0.778392000     -0.797128000
N        1.163007000     -1.314328000     -1.274699000
N       -0.164002000     -1.182030000     -1.065989000
C        0.156589000     -2.828501000     -2.540222000
H       -0.029275000     -3.629066000     -3.238236000
N        1.945821000      1.021070000     -0.803119000
N        0.737080000      1.578699000     -0.594042000
C        2.101079000      3.115475000     -1.499525000
H        2.473586000      4.042271000     -1.905984000
N        1.952441000     -0.733306000      1.010544000
N        0.735693000     -0.539503000      1.555696000
C        2.088378000     -1.429405000      3.107078000
H        2.454765000     -1.830931000      4.038404000
C       -1.982262000      2.018861000      1.020383000
H       -3.026872000      1.738045000      1.084786000
H       -1.753309000      2.864835000      0.380775000
C       -1.088740000      1.596852000      1.985138000
H       -0.125679000      2.081525000      2.111978000
H       -1.439808000      0.991146000      2.815266000
C        1.378656000     -2.304329000     -2.159532000
H        2.386358000     -2.561627000     -2.448857000
C       -0.784394000     -2.085587000     -1.819691000
H       -1.861711000     -2.142059000     -1.799277000
C        2.783791000      1.923045000     -1.348432000
H        3.800428000      1.650718000     -1.588782000
C        0.816981000      2.840396000     -1.011437000
H       -0.045433000      3.488903000     -0.951366000
C        2.783785000     -1.270806000      1.922485000
H        3.805592000     -1.501524000      1.661674000
C        0.802868000     -0.955265000      2.818502000
H       -0.069127000     -0.898582000      3.453826000
C       -3.433154000     -0.932163000      0.199056000
H       -4.300727000     -1.546825000      0.435746000
C       -3.409686000     -0.056998000     -0.977142000
H       -4.240007000     -0.014981000     -1.680192000
C       -2.286299000      0.667043000     -1.116514000
H       -2.104634000      1.355265000     -1.941894000
C       -2.308135000     -0.919793000      0.939360000
H       -2.181698000     -1.545276000      1.825306000
39
D C2H2 E(RwB97XD) =  -1045.16909555
Rh       0.839002000     -0.430931000      0.031426000
B       -2.130898000      0.786564000     -0.058308000
H       -3.221906000      1.293782000     -0.095238000
N       -1.035237000      1.873564000     -0.123476000
N        0.278182000      1.561762000     -0.095906000
C        0.086347000      3.781312000     -0.235994000
H        0.332638000      4.828983000     -0.301935000
N       -1.940396000     -0.162026000     -1.259993000
N       -0.759398000     -0.781918000     -1.448537000
C       -2.133060000     -1.321907000     -3.135517000
H       -2.519925000     -1.757898000     -4.042906000
N       -1.948034000      0.001343000      1.257530000
N       -0.766645000     -0.582823000      1.536515000
C       -2.155547000     -0.905455000      3.266381000
H       -2.550059000     -1.221602000      4.219041000
C       -1.172147000      3.209844000     -0.207875000
H       -2.155724000      3.653099000     -0.242345000
C        0.967546000      2.696935000     -0.162803000
H        2.045971000      2.661883000     -0.154147000
C       -2.784389000     -0.468024000     -2.263812000
H       -3.780717000     -0.052730000     -2.286161000
C       -0.859221000     -1.484408000     -2.574005000
H       -0.014843000     -2.063957000     -2.919675000
C       -2.801076000     -0.175644000      2.284455000
H       -3.799118000      0.233876000      2.242007000
C       -0.875378000     -1.133099000      2.743128000
H       -0.031883000     -1.657086000      3.170166000
C        3.471084000      0.446897000      0.710067000
H        4.347193000      0.787491000      1.260473000
C        3.469332000      0.361528000     -0.754006000
H        4.342978000      0.637963000     -1.343116000
C        2.318158000     -0.081605000     -1.295072000
H        2.169913000     -0.195168000     -2.369478000
C        2.320312000      0.072738000      1.302152000
H        2.176512000      0.087202000      2.383246000
C        0.800316000     -2.630739000      0.185591000
H       -0.153532000     -3.108772000      0.248778000
C        1.990049000     -2.324943000      0.129024000
H        3.058635000     -2.297877000      0.095426000
41
TS_C_E E(RwB97XD) =  -1046.38572763
Rh      -0.826391000      0.247279000      0.246172000
B        2.264585000     -0.486393000     -0.330753000
H        3.411790000     -0.801642000     -0.518167000
N        1.332893000     -1.260080000     -1.285045000
N       -0.002465000     -1.098795000     -1.214887000
C        0.455921000     -2.559147000     -2.848328000
H        0.337619000     -3.261064000     -3.658576000
N        2.082794000      1.025086000     -0.564282000
N        0.876551000      1.601584000     -0.399595000
C        2.358208000      3.175886000     -1.004369000
H        2.792312000      4.127900000     -1.266352000
N        1.854208000     -0.825634000      1.121802000
N        0.596350000     -0.614005000      1.556411000
C        1.791098000     -1.493850000      3.233043000
H        2.066856000     -1.888082000      4.198141000
C        1.634911000     -2.135746000     -2.262179000
H        2.663947000     -2.390918000     -2.465728000
C       -0.546102000     -1.874257000     -2.148609000
H       -1.619897000     -1.891130000     -2.267802000
C        2.992686000      1.950371000     -0.928161000
H        4.020311000      1.669779000     -1.104270000
C        1.027711000      2.896506000     -0.660198000
H        0.180968000      3.563515000     -0.581531000
C        2.592563000     -1.356033000      2.113849000
H        3.632041000     -1.595841000      1.949109000
C        0.541942000     -1.011494000      2.825710000
H       -0.386289000     -0.934969000      3.372387000
C       -3.450612000      0.076828000     -0.973899000
H       -4.193225000      0.041507000     -1.770099000
C       -2.331460000      0.811850000     -1.085486000
H       -2.114199000      1.402812000     -1.973591000
C       -2.260781000     -1.113512000      0.810049000
H       -1.949186000     -2.058144000      0.351415000
H       -2.265752000     -1.249786000      1.897350000
C       -3.643960000     -0.696290000      0.294476000
H       -4.142821000     -0.048007000      1.030733000
H       -4.306325000     -1.558037000      0.145068000
C       -1.624430000      1.594929000      1.550624000
H       -1.502714000      1.800421000      2.599400000
C       -2.106896000      2.020696000      0.452619000
H       -2.527871000      2.858596000     -0.077121000
41
TS_D_E E(RwB97XD) =  -1046.42255985
Rh       0.825019000     -0.263568000      0.249155000
B       -2.240923000      0.479244000     -0.336954000
H       -3.391239000      0.773096000     -0.537059000
N       -1.298186000      1.518507000     -0.974301000
N        0.039103000      1.399292000     -0.851519000
C       -0.404931000      3.233963000     -2.051051000
H       -0.278018000      4.138128000     -2.625040000
N       -1.932287000     -0.906102000     -0.944592000
N       -0.698047000     -1.436581000     -0.843135000
C       -1.999217000     -2.846702000     -2.007351000
H       -2.334253000     -3.702998000     -2.570857000
N       -1.957099000      0.438312000      1.181130000
N       -0.718590000      0.171516000      1.639053000
C       -2.058942000      0.555865000      3.390345000
H       -2.415199000      0.681686000      4.400390000
C        2.433134000     -1.928953000      0.251217000
H        3.430679000     -1.675770000      0.594025000
H        2.404243000     -2.688014000     -0.527452000
C        1.422229000     -1.981938000      1.265498000
H        0.622404000     -2.713445000      1.178861000
H        1.727003000     -1.759316000      2.285423000
C       -1.590477000      2.618269000     -1.694577000
H       -2.618489000      2.877701000     -1.897963000
C        0.592062000      2.423588000     -1.491974000
H        1.667523000      2.519326000     -1.512503000
C       -2.733807000     -1.733705000     -1.641811000
H       -3.765007000     -1.471856000     -1.824883000
C       -0.724439000     -2.605615000     -1.478299000
H        0.167224000     -3.215232000     -1.524375000
C       -2.782657000      0.674604000      2.217625000
H       -3.821751000      0.909771000      2.043989000
C       -0.762309000      0.237841000      2.967307000
H        0.133432000      0.054445000      3.542561000
C        3.312765000      1.116298000      0.412372000
H        4.115687000      1.769749000      0.748676000
C        3.365354000      0.449190000     -0.870291000
H        4.100658000      0.718780000     -1.626498000
C        2.411758000     -0.497455000     -1.088229000
H        2.300512000     -0.988426000     -2.052127000
C        2.183996000      0.878394000      1.127664000
H        2.001981000      1.380236000      2.080475000
43
E E(RwB97XD) =  -1047.69257173
Rh      -0.856528000     -0.035913000      0.120460000
B        2.342055000      0.033950000     -0.123325000
H        3.545588000      0.059727000     -0.159678000
N        1.815049000     -1.210506000     -0.864227000
N        0.494550000     -1.476005000     -0.910802000
C        1.606875000     -3.130327000     -1.945495000
H        1.821648000     -4.041123000     -2.481734000
N        1.765406000      1.310116000     -0.768835000
N        0.435960000      1.528912000     -0.796408000
C        1.482865000      3.294176000     -1.708129000
H        1.661707000      4.247999000     -2.178596000
N        1.860899000     -0.027691000      1.346759000
N        0.546598000     -0.059300000      1.643651000
C        1.703233000     -0.080812000      3.556513000
H        1.945881000     -0.101399000      4.606986000
C        2.506245000     -2.190285000     -1.478990000
H        3.583292000     -2.144767000     -1.538312000
C        0.356182000     -2.631058000     -1.556848000
H       -0.627413000     -3.054423000     -1.704235000
C        2.417852000      2.356973000     -1.310718000
H        3.495728000      2.357203000     -1.372543000
C        0.252739000      2.721609000     -1.357743000
H       -0.747031000      3.114925000     -1.477816000
C        2.578148000     -0.039311000      2.485100000
H        3.656786000     -0.016360000      2.447921000
C        0.433189000     -0.090981000      2.969172000
H       -0.546294000     -0.119268000      3.422937000
C       -2.593205000     -0.701653000     -1.111808000
H       -2.239782000     -1.266298000     -1.971934000
C       -2.520699000      0.671012000     -1.178951000
H       -2.115572000      1.109582000     -2.088276000
C       -1.994640000     -1.520211000      0.985051000
H       -1.440597000     -2.460955000      0.914255000
H       -2.236961000     -1.319701000      2.032800000
C       -3.200466000     -1.474447000      0.047252000
H       -4.038910000     -0.921568000      0.482760000
H       -3.578367000     -2.451056000     -0.272152000
C       -2.062880000      1.353418000      1.042369000
H       -1.465203000      2.235897000      1.286350000
H       -2.535144000      0.973373000      1.953270000
C       -3.061568000      1.596580000     -0.097436000
H       -4.096806000      1.347049000      0.161613000
H       -3.061520000      2.630697000     -0.454680000
41
TS_E_Eag E(RwB97XD) =  -1046.44467692
Rh      -0.725332000     -0.024215000     -0.057371000
B        2.424256000     -0.014324000      0.126977000
H        3.614057000     -0.026365000      0.306737000
N        2.010817000     -1.145925000     -0.829774000
N        0.706979000     -1.358787000     -1.100478000
C        1.933135000     -2.879186000     -2.203125000
H        2.211831000     -3.707482000     -2.835145000
N        1.980110000      1.343920000     -0.449300000
N        0.670358000      1.603607000     -0.638354000
C        1.862388000      3.412952000     -1.224784000
H        2.120467000      4.400374000     -1.573383000
N        1.694370000     -0.223450000      1.484923000
N        0.348219000     -0.246005000      1.581236000
C        1.187398000     -0.536803000      3.623336000
H        1.265900000     -0.691337000      4.687373000
C       -2.981632000      1.683444000     -0.291514000
H       -3.588165000      2.530502000      0.065865000
H       -2.418040000      2.111022000     -1.140623000
C       -2.023599000      1.262485000      0.819607000
H       -1.473099000      2.136130000      1.187394000
H       -2.574402000      0.819558000      1.655202000
C        2.769856000     -2.049056000     -1.480748000
H        3.844702000     -2.035417000     -1.379175000
C        0.644600000     -2.401801000     -1.923793000
H       -0.316767000     -2.759041000     -2.264551000
C        2.718299000      2.416680000     -0.793186000
H        3.793858000      2.392074000     -0.702420000
C        0.585917000      2.847984000     -1.102967000
H       -0.380752000      3.280439000     -1.318758000
C        2.218571000     -0.396926000      2.711354000
H        3.289497000     -0.408668000      2.844235000
C        0.021533000     -0.434495000      2.858965000
H       -1.018155000     -0.487370000      3.143112000
C       -3.208563000     -1.617731000      0.105639000
H       -3.722829000     -2.550764000      0.344367000
C       -4.036364000     -0.665935000     -0.654590000
H       -4.879602000     -1.141128000     -1.156200000
C       -3.940808000      0.660132000     -0.845788000
H       -4.691114000      1.096393000     -1.504978000
C       -1.912855000     -1.511690000      0.446280000
H       -1.461930000     -2.351445000      0.981844000
41
E_ag E(RwB97XD) =  -1046.45330743
Rh      -0.749889000      0.140237000      0.054868000
B        2.419530000     -0.248422000     -0.070758000
H        3.612460000     -0.409068000     -0.063852000
N        1.823757000     -0.638599000      1.304808000
N        0.498617000     -0.552746000      1.538374000
C        0.280601000     -0.945606000      2.791621000
H       -0.725841000     -0.951661000      3.182687000
C        1.492912000     -1.298539000      3.394792000
H        1.651672000     -1.656695000      4.399383000
C        2.443403000     -1.086436000      2.412178000
H        3.514095000     -1.223225000      2.417959000
N        1.760993000     -1.127994000     -1.149687000
N        0.419311000     -1.147084000     -1.276711000
C        0.127561000     -2.008110000     -2.247053000
H       -0.905755000     -2.186044000     -2.507716000
C        1.303255000     -2.564406000     -2.770180000
H        1.398428000     -3.291524000     -3.560981000
C        2.317137000     -1.974347000     -2.038299000
H        3.389022000     -2.096068000     -2.082374000
N        2.082323000      1.234105000     -0.340552000
N        0.803188000      1.657985000     -0.334349000
C        0.826436000      2.967124000     -0.572251000
H       -0.098001000      3.526721000     -0.607196000
C        2.144787000      3.410858000     -0.738734000
H        2.488347000      4.412883000     -0.941051000
C        2.909141000      2.269394000     -0.580987000
H        3.977214000      2.117613000     -0.621495000
C       -4.227383000     -0.336699000     -0.327205000
C       -3.359592000     -1.396986000      0.189565000
H       -5.263390000     -0.618800000     -0.503481000
C       -2.517233000      1.499227000     -0.391961000
H       -2.367803000      2.448499000     -0.913395000
C       -1.960445000      1.473529000      0.990803000
H       -2.629003000      1.075278000      1.751955000
H       -1.433585000      2.372027000      1.312945000
C       -3.884234000      0.928560000     -0.610907000
H       -4.627799000      1.608973000     -1.015635000
H       -3.868546000     -2.339999000      0.391108000
C       -2.029948000     -1.337642000      0.400250000
H       -1.559489000     -2.245812000      0.786877000
H       -1.820358000      0.809155000     -1.143978000
41
TS_Eag_F E(RwB97XD) =  -1046.44950388
Rh      -0.773046000      0.131632000     -0.008013000
B        2.415962000     -0.236628000     -0.058900000
H        3.609971000     -0.389971000     -0.065000000
N        1.839151000     -0.588867000      1.331205000
N        0.513023000     -0.518532000      1.560701000
C        0.306378000     -0.883761000      2.823561000
H       -0.698836000     -0.901161000      3.218479000
C        1.524777000     -1.200611000      3.436512000
H        1.690851000     -1.528946000      4.450169000
C        2.470362000     -0.998176000      2.447339000
H        3.543182000     -1.118119000      2.454377000
N        1.751303000     -1.154998000     -1.104278000
N        0.409986000     -1.183123000     -1.233701000
C        0.119114000     -2.079431000     -2.172208000
H       -0.913742000     -2.263811000     -2.428905000
C        1.296228000     -2.652371000     -2.670906000
H        1.393855000     -3.406480000     -3.435558000
C        2.308162000     -2.033031000     -1.960185000
H        3.380272000     -2.154073000     -1.998245000
N        2.067462000      1.233294000     -0.378837000
N        0.785399000      1.647697000     -0.413695000
C        0.806538000      2.950146000     -0.686622000
H       -0.119530000      3.502730000     -0.762294000
C        2.125179000      3.399098000     -0.834085000
H        2.466483000      4.397593000     -1.056698000
C        2.892789000      2.267663000     -0.628194000
H        3.962411000      2.121947000     -0.640511000
C       -4.219607000     -0.300109000     -0.295746000
C       -3.380594000     -1.387148000      0.206141000
H       -5.258339000     -0.549084000     -0.502315000
C       -2.475325000      1.509362000     -0.261825000
H       -2.231608000      2.389264000     -0.858905000
C       -1.927629000      1.478196000      1.069698000
H       -2.525900000      1.013831000      1.849122000
H       -1.312411000      2.314266000      1.394169000
C       -3.828614000      0.958905000     -0.544814000
H       -4.536929000      1.666841000     -0.966869000
H       -3.906249000     -2.315572000      0.429512000
C       -2.044163000     -1.347769000      0.361115000
H       -1.561424000     -2.254275000      0.736061000
H       -1.680624000      0.600654000     -1.229970000
41
F E(RwB97XD) =  -1046.45562734
Rh      -0.787092000      0.093718000     -0.176905000
B        2.405152000     -0.173043000      0.097520000
H        3.599589000     -0.303541000      0.172260000
N        1.746476000     -0.513263000      1.450118000
N        0.406122000     -0.481181000      1.585799000
C        0.127601000     -0.871062000      2.827059000
H       -0.900817000     -0.929560000      3.153273000
C        1.309000000     -1.162397000      3.520900000
H        1.415305000     -1.500362000      4.539515000
C        2.313271000     -0.921555000      2.601214000
H        3.385987000     -1.012988000      2.680762000
N        1.832270000     -1.133776000     -0.969649000
N        0.506845000     -1.197445000     -1.206575000
C        0.307073000     -2.126587000     -2.138420000
H       -0.697364000     -2.334679000     -2.475803000
C        1.530677000     -2.687699000     -2.520286000
H        1.704468000     -3.460089000     -3.252306000
C        2.469885000     -2.025896000     -1.749357000
H        3.543122000     -2.127139000     -1.693560000
N        2.051379000      1.275875000     -0.293770000
N        0.769243000      1.649744000     -0.480344000
C        0.787768000      2.938250000     -0.813576000
H       -0.136795000      3.457566000     -1.021490000
C        2.103025000      3.419350000     -0.843389000
H        2.440673000      4.416130000     -1.078954000
C        2.872847000      2.321468000     -0.506824000
H        3.941108000      2.205759000     -0.403263000
C       -4.218520000     -0.222664000     -0.317551000
C       -3.407891000     -1.384718000      0.040531000
H       -5.262375000     -0.415045000     -0.556748000
C       -2.443971000      1.547302000     -0.046082000
H       -2.121973000      2.420854000     -0.609385000
C       -1.858393000      1.336203000      1.202995000
H       -2.372224000      0.720969000      1.935303000
H       -1.118238000      2.032098000      1.585502000
C       -3.785567000      1.043879000     -0.414035000
H       -4.473368000      1.808725000     -0.767879000
H       -3.957471000     -2.309031000      0.219548000
C       -2.065042000     -1.403947000      0.096569000
H       -1.585487000     -2.352714000      0.353242000
H       -1.447682000      0.331702000     -1.544414000
41
TS_F_G E(RwB97XD) =  -1046.43328954
Rh      -0.816032000      0.024507000     -0.112768000
B        2.443151000     -0.083152000     -0.015380000
H        3.645793000     -0.141331000     -0.036546000
N        1.918613000     -0.306911000      1.412694000
N        0.594131000     -0.266493000      1.648587000
C        0.421981000     -0.514496000      2.944022000
H       -0.575357000     -0.535148000      3.359549000
C        1.659501000     -0.719789000      3.570200000
H        1.850385000     -0.936265000      4.609447000
C        2.584561000     -0.578540000      2.551921000
H        3.661911000     -0.650879000      2.553570000
N        1.852098000     -1.174812000     -0.937908000
N        0.522108000     -1.311255000     -1.105984000
C        0.330163000     -2.342280000     -1.928961000
H       -0.673888000     -2.627688000     -2.207235000
C        1.558937000     -2.892885000     -2.306209000
H        1.736951000     -3.728615000     -2.963973000
C        2.497171000     -2.116012000     -1.650471000
H        3.575461000     -2.164635000     -1.636355000
N        1.968834000      1.294855000     -0.516949000
N        0.657115000      1.587616000     -0.638054000
C        0.584628000      2.843421000     -1.076479000
H       -0.374654000      3.304420000     -1.258826000
C        1.865486000      3.382507000     -1.244081000
H        2.129535000      4.370033000     -1.587774000
C        2.714900000      2.356318000     -0.876497000
H        3.792493000      2.300369000     -0.843460000
C       -4.306736000     -0.249751000     -0.148725000
C       -3.521697000     -1.394955000      0.269293000
H       -5.363681000     -0.426185000     -0.333351000
C       -2.459280000      1.466329000     -0.137874000
H       -2.147135000      2.310762000     -0.746776000
C       -1.890201000      1.326490000      1.142451000
H       -2.438757000      0.788838000      1.911193000
H       -1.172051000      2.060363000      1.496814000
C       -3.805333000      0.964354000     -0.454619000
H       -4.458347000      1.681817000     -0.947564000
H       -4.073158000     -2.286195000      0.563624000
C       -2.171062000     -1.468528000      0.160565000
H       -1.699782000     -2.434977000      0.343057000
H       -1.878453000     -0.705840000     -1.047861000
41
G E(RwB97XD) =  -1046.44840593
Rh       0.772932000      0.094312000     -0.155325000
B       -2.412002000     -0.069689000      0.209387000
H       -3.611252000     -0.047740000      0.317910000
N       -1.992164000     -1.039728000     -0.907869000
N       -0.691834000     -1.166964000     -1.234649000
C       -0.629805000     -2.025500000     -2.249784000
H        0.326682000     -2.266894000     -2.690539000
C       -1.913974000     -2.473282000     -2.590675000
H       -2.190888000     -3.170331000     -3.365751000
C       -2.749879000     -1.813739000     -1.709158000
H       -3.822829000     -1.838070000     -1.591515000
N       -1.763793000     -0.497055000      1.537539000
N       -0.422395000     -0.528822000      1.653924000
C       -0.151948000     -0.892001000      2.906161000
H        0.875292000     -0.976863000      3.232014000
C       -1.338447000     -1.103963000      3.622151000
H       -1.449624000     -1.402070000      4.652721000
C       -2.339496000     -0.835677000      2.707489000
H       -3.414695000     -0.859956000      2.802748000
N       -1.901511000      1.349932000     -0.152385000
N       -0.593808000      1.627594000     -0.342200000
C       -0.500822000      2.927059000     -0.624445000
H        0.461400000      3.377570000     -0.815501000
C       -1.769910000      3.512796000     -0.618723000
H       -2.020821000      4.544097000     -0.808366000
C       -2.626593000      2.471890000     -0.313354000
H       -3.699232000      2.443314000     -0.197185000
C        4.174317000     -0.316192000      0.452924000
C        3.553749000     -1.427564000     -0.222130000
H        5.173803000     -0.477923000      0.849584000
C        2.396816000      1.422090000     -0.011777000
H        2.117656000      2.412632000      0.343834000
C        2.074453000      1.069859000     -1.387040000
H        2.780382000      0.454106000     -1.941848000
H        1.602186000      1.826973000     -2.011552000
C        3.585607000      0.891995000      0.650494000
H        4.095051000      1.578669000      1.326508000
H        4.204921000     -2.118166000     -0.757651000
C        2.223554000     -1.695004000     -0.170963000
H        1.793815000     -2.562986000     -0.656163000
H        1.689058000     -1.303243000      0.725885000
41
TS_G_12 E(RwB97XD) =  -1046.44657186
Rh       0.781826000      0.122911000     -0.093346000
B       -2.403438000     -0.152633000      0.141986000
H       -3.605072000     -0.200300000      0.209486000
N       -1.912472000     -0.866308000     -1.131852000
N       -0.597434000     -0.905471000     -1.420459000
C       -0.470813000     -1.536240000     -2.585313000
H        0.509765000     -1.672444000     -3.017309000
C       -1.728787000     -1.921905000     -3.068306000
H       -1.955988000     -2.447353000     -3.982395000
C       -2.616148000     -1.470783000     -2.108818000
H       -3.691899000     -1.536825000     -2.046256000
N       -1.773653000     -0.817343000      1.378764000
N       -0.435400000     -0.837304000      1.532068000
C       -0.190157000     -1.433634000      2.697251000
H        0.828651000     -1.553738000      3.038359000
C       -1.388956000     -1.813414000      3.316662000
H       -1.518897000     -2.311410000      4.264435000
C       -2.371265000     -1.395531000      2.438785000
H       -3.447396000     -1.465458000      2.490471000
N       -1.943276000      1.325245000      0.084658000
N       -0.641259000      1.667416000     -0.011496000
C       -0.587010000      2.997497000     -0.064101000
H        0.363710000      3.501843000     -0.151219000
C       -1.875410000      3.538255000      0.003210000
H       -2.156882000      4.579027000     -0.013703000
C       -2.703842000      2.435899000      0.096659000
H       -3.777593000      2.355923000      0.171557000
C        4.154960000     -0.304079000      0.368863000
C        3.520642000     -1.314538000     -0.385849000
H        5.190058000     -0.464540000      0.661674000
C        2.396256000      1.487149000      0.187403000
H        2.108788000      2.420337000      0.666851000
C        2.026510000      1.270590000     -1.206678000
H        2.740886000      0.751545000     -1.845568000
H        1.532652000      2.096686000     -1.718083000
C        3.526979000      0.847201000      0.795718000
H        3.998603000      1.390555000      1.615396000
H        4.145128000     -1.946524000     -1.018580000
C        2.167528000     -1.603630000     -0.278224000
H        1.754775000     -2.432784000     -0.843941000
H        1.777253000     -1.493032000      0.744128000
41
12 E(RwB97XD) =  -1046.48224979
Rh      -0.813234000      0.291316000      0.195168000
B        2.241392000     -0.592222000     -0.290650000
H        3.377157000     -0.956987000     -0.454211000
N        1.834228000     -0.767687000      1.188354000
N        0.601350000     -0.419812000      1.607148000
C        0.550737000     -0.640516000      2.918721000
H       -0.357588000     -0.428092000      3.462622000
C        1.776842000     -1.143130000      3.370135000
H        2.049411000     -1.417721000      4.376699000
C        2.561875000     -1.204634000      2.232737000
H        3.582578000     -1.525234000      2.088840000
N        1.283378000     -1.418342000     -1.170109000
N       -0.042366000     -1.194527000     -1.114480000
C       -0.626343000     -2.030386000     -1.969701000
H       -1.702094000     -2.017813000     -2.075740000
C        0.342283000     -2.819167000     -2.603327000
H        0.190252000     -3.585399000     -3.346806000
C        1.542208000     -2.392520000     -2.062490000
H        2.557953000     -2.709271000     -2.244898000
N        2.104928000      0.898761000     -0.661292000
N        0.927678000      1.549356000     -0.548198000
C        1.158247000      2.811899000     -0.904591000
H        0.362323000      3.541960000     -0.891396000
C        2.501427000      2.991860000     -1.258032000
H        2.985196000      3.896979000     -1.589326000
C        3.065088000      1.742728000     -1.085442000
H        4.074988000      1.390301000     -1.231991000
C       -3.647985000      0.029119000     -0.663507000
C       -3.495384000     -0.918545000      0.260561000
H       -4.587685000      0.176613000     -1.192709000
C       -2.067268000      1.962459000     -0.090826000
H       -1.535556000      2.800924000     -0.532478000
C       -1.945658000      1.745257000      1.304962000
H       -2.724305000      1.214010000      1.845320000
H       -1.413014000      2.496841000      1.881519000
C       -2.520939000      0.947479000     -0.976353000
H       -2.362949000      1.160828000     -2.033329000
H       -4.327353000     -1.562387000      0.547084000
C       -2.156393000     -1.090209000      0.905718000
H       -2.240333000     -1.028695000      1.999939000
H       -1.737236000     -2.079372000      0.680195000
41
D eta-2-C2H4 E(RwB97XD) = -1046.09423344 a.u.
45       0.835151000     -0.109871000      0.198362000
5       -2.253101000      0.393161000     -0.350429000
1       -3.405232000      0.654490000     -0.580603000
7       -1.348885000      1.588162000     -0.738533000
7       -0.008030000      1.540308000     -0.589968000
6       -0.536898000      3.519789000     -1.465321000
1       -0.455013000      4.513969000     -1.874428000
7       -1.802577000     -0.830182000     -1.172152000
7       -0.522165000     -1.245962000     -1.111291000
6       -1.635084000     -2.542367000     -2.563258000
1       -1.862600000     -3.309772000     -3.286076000
7       -2.059503000      0.103916000      1.152784000
7       -0.827888000     -0.140058000      1.641487000
6       -2.301025000     -0.203001000      3.331510000
1       -2.725516000     -0.298597000      4.318263000
6        2.364836000     -2.947810000      0.260028000
1        3.205514000     -2.472016000     -0.234294000
1        2.208598000     -4.009938000      0.092108000
6        1.546356000     -2.240271000      1.038504000
1        0.697472000     -2.675837000      1.553313000
1        1.878362000     -1.216188000      1.358492000
6       -1.687684000      2.778081000     -1.267785000
1       -2.724259000      3.005310000     -1.464713000
6        0.499389000      2.692348000     -1.020445000
1        1.566410000      2.847154000     -0.978870000
6       -2.493973000     -1.593041000     -2.040418000
1       -3.541365000     -1.404219000     -2.221780000
6       -0.406103000     -2.275841000     -1.944391000
1        0.548665000     -2.769268000     -2.055000000
6       -2.964163000      0.073248000      2.149836000
1       -4.009284000      0.252223000      1.946984000
6       -0.957050000     -0.324501000      2.953099000
1       -0.083145000     -0.528665000      3.555921000
6        3.285012000      1.265227000      0.709955000
1        4.074242000      1.858771000      1.170534000
6        3.443432000      0.689832000     -0.634323000
1        4.360840000      0.828218000     -1.205755000
6        2.373020000      0.015338000     -1.090726000
1        2.338120000     -0.434692000     -2.084638000
6        2.097237000      1.026669000      1.294397000
1        1.831434000      1.421935000      2.276151000
41
TSD-H E(RwB97XD) = -1046.07972092 a.u.
45      -0.787213000      0.218666000     -0.173894000
5        2.246195000     -0.430106000      0.634541000
1        3.378777000     -0.693991000      0.944789000
7        1.249267000     -1.086688000      1.613034000
7       -0.079305000     -0.940104000      1.438420000
6        0.259782000     -2.183089000      3.263594000
1        0.083305000     -2.776713000      4.146368000
7        1.940415000     -0.951500000     -0.785175000
7        0.710432000     -0.796725000     -1.312462000
6        1.999158000     -1.847433000     -2.809071000
1        2.331884000     -2.340480000     -3.708591000
7        2.025889000      1.099077000      0.666287000
7        0.820641000      1.623882000      0.369022000
6        2.220017000      3.291128000      0.910105000
1        2.614410000      4.275647000      1.105402000
6       -2.253039000      1.233884000     -2.750498000
1       -3.030741000      0.485692000     -2.630186000
1       -2.252758000      1.807795000     -3.675068000
6       -1.335229000      1.445314000     -1.802764000
1       -0.595236000      2.233033000     -1.944196000
1       -1.957503000      1.375698000     -0.530095000
6        1.477957000     -1.833528000      2.709256000
1        2.489386000     -2.059584000      3.011364000
6       -0.690991000     -1.593338000      2.421546000
1       -1.770070000     -1.600650000      2.463231000
6        2.735887000     -1.583240000     -1.668406000
1        3.764901000     -1.796918000     -1.421771000
6        0.727778000     -1.329109000     -2.530962000
1       -0.165828000     -1.301531000     -3.137429000
6        2.885183000      2.081840000      0.996352000
1        3.904396000      1.849803000      1.266234000
6        0.922386000      2.942967000      0.512602000
1        0.063650000      3.572570000      0.325121000
6       -3.455639000      0.317317000      0.909753000
1       -4.318778000      0.540646000      1.535558000
6       -3.411768000     -0.883476000      0.081482000
1       -4.277320000     -1.536441000     -0.012311000
6       -2.230871000     -1.107906000     -0.531716000
1       -2.058627000     -1.993340000     -1.145925000
6       -2.348829000      1.093207000      0.896506000
1       -2.239117000      1.983795000      1.511551000
41
H E(RwB97XD) = -1046.10508557 a.u.
45       0.833501000     -0.227934000      0.097276000
5       -2.287329000      0.316777000     -0.245662000
1       -3.465313000      0.477535000     -0.432867000
7       -1.545433000      1.664591000     -0.278495000
7       -0.205023000      1.708713000     -0.138216000
6       -0.972743000      3.796173000     -0.423734000
1       -1.008531000      4.868447000     -0.533692000
7       -1.695338000     -0.587619000     -1.357180000
7       -0.388478000     -0.918484000     -1.369009000
6       -1.368528000     -1.892795000     -3.119683000
1       -1.526305000     -2.473521000     -4.014299000
7       -2.044162000     -0.363878000      1.115388000
7       -0.791978000     -0.686347000      1.494827000
6       -2.216645000     -1.305727000      3.110885000
1       -2.611093000     -1.707816000      4.030506000
6        2.817825000     -2.530508000      0.312395000
1        3.663080000     -1.856289000      0.190122000
1        3.053931000     -3.584623000      0.452664000
6        1.553850000     -2.099140000      0.294035000
1        0.757585000     -2.839751000      0.416481000
1        2.224035000     -0.269466000      1.478868000
6       -2.031919000      2.908271000     -0.451254000
1       -3.091647000      3.067631000     -0.582007000
6        0.153279000      2.986088000     -0.225365000
1        1.196225000      3.254748000     -0.148790000
6       -2.305589000     -1.165303000     -2.407330000
1       -3.361921000     -1.014756000     -2.569579000
6       -0.171912000     -1.706405000     -2.420384000
1        0.817374000     -2.100576000     -2.598704000
6       -2.920798000     -0.726034000      2.071334000
1       -3.977343000     -0.547277000      1.940033000
6       -0.879535000     -1.256601000      2.693617000
1        0.015842000     -1.608254000      3.186229000
6        3.109381000      1.518671000      0.710806000
1        3.542432000      2.471927000      1.015322000
6        3.258874000      1.082805000     -0.661068000
1        4.080516000      1.459446000     -1.266515000
6        2.294297000      0.258044000     -1.135407000
1        2.318829000     -0.063791000     -2.178591000
6        2.336927000      0.830942000      1.590665000
1        2.053738000      1.229804000      2.557422000
39
TS_D C2H2_[TpRh(C6H6)] E(RwB97XD) =  -1045.16365200
Rh       0.853528000      0.014991000     -0.320601000
B       -2.258840000     -0.026980000      0.543709000
H       -3.409895000     -0.045051000      0.895487000
N       -1.320339000     -0.075712000      1.767724000
N        0.016320000     -0.067194000      1.597132000
C       -0.412735000     -0.158618000      3.786563000
H       -0.281692000     -0.202918000      4.855967000
N       -1.959402000      1.265507000     -0.243881000
N       -0.718701000      1.516001000     -0.706122000
C       -2.051755000      3.240175000     -1.239551000
H       -2.400799000      4.181589000     -1.633033000
N       -1.951918000     -1.248149000     -0.348229000
N       -0.709535000     -1.452134000     -0.828536000
C       -2.030239000     -3.136690000     -1.500199000
H       -2.372758000     -4.045624000     -1.968659000
C       -1.603612000     -0.130595000      3.081376000
H       -2.629575000     -0.145765000      3.416997000
C        0.580011000     -0.116737000      2.801012000
H        1.657321000     -0.118925000      2.879549000
C       -2.780288000      2.287456000     -0.551740000
H       -3.818850000      2.261257000     -0.258290000
C       -0.760319000      2.702292000     -1.307084000
H        0.131967000      3.113492000     -1.756428000
C       -2.765483000     -2.247602000     -0.738188000
H       -3.804209000     -2.252485000     -0.444199000
C       -0.742549000     -2.586419000     -1.523188000
H        0.153147000     -2.953964000     -2.002653000
C        3.470340000     -0.745292000      0.573341000
H        4.336204000     -1.338797000      0.860333000
C        3.471484000      0.683610000      0.641818000
H        4.336648000      1.245544000      0.988371000
C        2.340064000      1.280721000      0.169266000
H        2.203759000      2.362081000      0.182599000
C        2.335348000     -1.291484000      0.051782000
H        2.196690000     -2.368729000     -0.041206000
C        2.043178000     -0.526649000     -1.996497000
H        2.089969000     -1.448332000     -2.540348000
C        2.055251000      0.735373000     -1.920921000
H        2.110350000      1.711465000     -2.359341000
39
[TpRh(C6H6)] E(RwB97XD) =  -1045.28116550
Rh      -0.822033000      0.014488000     -0.354694000
B        2.310394000     -0.017210000      0.444586000
H        3.484933000     -0.028565000      0.709971000
N        1.460523000     -0.060836000      1.727557000
N        0.116784000     -0.054188000      1.635174000
C        0.687999000     -0.136466000      3.799416000
H        0.623108000     -0.177762000      4.875323000
N        1.949635000     -1.242086000     -0.426418000
N        0.688047000     -1.431021000     -0.858703000
C        1.953925000     -3.137924000     -1.570912000
H        2.265215000     -4.053355000     -2.048529000
N        1.953506000      1.265716000     -0.339458000
N        0.692677000      1.489144000     -0.757690000
C        1.966791000      3.234441000     -1.353344000
H        2.282658000      4.177983000     -1.769245000
C        1.831514000     -0.110166000      3.021977000
H        2.877158000     -0.123332000      3.290999000
C       -0.364042000     -0.099349000      2.872795000
H       -1.434345000     -0.103081000      3.024415000
C        2.731556000     -2.256351000     -0.842455000
H        3.780904000     -2.275648000     -0.589886000
C        0.674587000     -2.568745000     -1.549126000
H       -0.245429000     -2.918724000     -1.994645000
C        2.740185000      2.301994000     -0.686481000
H        3.789682000      2.298590000     -0.433812000
C        0.684839000      2.670902000     -1.369790000
H       -0.233232000      3.054285000     -1.791169000
C       -3.366167000      0.637413000      0.909474000
H       -3.982137000      1.219795000      1.587133000
C       -3.364872000     -0.701338000      0.860555000
H       -3.979359000     -1.332157000      1.494834000
C       -2.488983000     -1.291123000     -0.182810000
H       -2.319490000     -2.364509000     -0.154820000
C       -2.493402000      1.304088000     -0.089362000
H       -2.325899000      2.372750000      0.017358000
C       -2.472376000      0.761385000     -1.434226000
H       -2.349165000      1.367153000     -2.325874000
C       -2.468026000     -0.651508000     -1.485347000
H       -2.344457000     -1.189927000     -2.419175000
43
TS_C C2H4_14 E(RwB97XD) =  -1047.64372156
Rh       0.793614000     -0.292767000      0.220507000
B       -2.275427000      0.506419000     -0.257122000
H       -3.432213000      0.811751000     -0.396540000
N       -1.361406000      1.536333000     -0.948724000
N       -0.022027000      1.405065000     -0.889011000
C       -0.512856000      3.251023000     -2.060738000
H       -0.408302000      4.155901000     -2.638345000
N       -2.020786000     -0.888332000     -0.868377000
N       -0.801249000     -1.457784000     -0.802343000
C       -2.195706000     -2.848525000     -1.881764000
H       -2.581646000     -3.705735000     -2.410348000
N       -1.915195000      0.466483000      1.245770000
N       -0.662806000      0.173838000      1.648733000
C       -1.914671000      0.582181000      3.458146000
H       -2.220960000      0.714053000      4.483679000
C       -1.683488000      2.640923000     -1.649710000
H       -2.718362000      2.907776000     -1.803061000
C        0.503223000      2.429611000     -1.552410000
H        1.577031000      2.519806000     -1.633732000
C       -2.877547000     -1.704023000     -1.512906000
H       -3.906318000     -1.411468000     -1.659837000
C       -0.893486000     -2.638938000     -1.408198000
H       -0.028013000     -3.283539000     -1.473752000
C       -2.687939000      0.716923000      2.319282000
H       -3.728905000      0.972351000      2.191583000
C       -0.644983000      0.238825000      2.977610000
H        0.272918000      0.039672000      3.510276000
C        3.275879000      0.401235000     -1.057402000
H        3.840683000      0.798515000     -1.899681000
C        2.319903000     -0.528086000     -1.228512000
H        2.076360000     -0.925619000     -2.210985000
C        2.196450000      0.922705000      1.116978000
H        1.758110000      1.925180000      1.085716000
H        2.350516000      0.656925000      2.169777000
C        3.528360000      0.898004000      0.338476000
H        4.255447000      0.226155000      0.824654000
H        4.010156000      1.882749000      0.321905000
C        1.507761000     -1.958071000      1.182558000
H        0.717245000     -2.704905000      1.231089000
H        1.982380000     -1.756545000      2.141800000
C        2.367073000     -1.951191000      0.015470000
H        3.426280000     -1.830852000      0.222271000
H        2.178539000     -2.714541000     -0.737305000
43
14 E(RwB97XD) =  -1047.69257173
Rh      -0.856528000     -0.035913000      0.120460000
B        2.342055000      0.033950000     -0.123325000
H        3.545588000      0.059727000     -0.159678000
N        1.815049000     -1.210506000     -0.864227000
N        0.494550000     -1.476005000     -0.910802000
C        1.606875000     -3.130327000     -1.945495000
H        1.821648000     -4.041123000     -2.481734000
N        1.765406000      1.310116000     -0.768835000
N        0.435960000      1.528912000     -0.796408000
C        1.482865000      3.294176000     -1.708129000
H        1.661707000      4.247999000     -2.178596000
N        1.860899000     -0.027691000      1.346759000
N        0.546598000     -0.059300000      1.643651000
C        1.703233000     -0.080812000      3.556513000
H        1.945881000     -0.101399000      4.606986000
C        2.506245000     -2.190285000     -1.478990000
H        3.583292000     -2.144767000     -1.538312000
C        0.356182000     -2.631058000     -1.556848000
H       -0.627413000     -3.054423000     -1.704235000
C        2.417852000      2.356973000     -1.310718000
H        3.495728000      2.357203000     -1.372543000
C        0.252739000      2.721609000     -1.357743000
H       -0.747031000      3.114925000     -1.477816000
C        2.578148000     -0.039311000      2.485100000
H        3.656786000     -0.016360000      2.447921000
C        0.433189000     -0.090981000      2.969172000
H       -0.546294000     -0.119268000      3.422937000
C       -2.593205000     -0.701653000     -1.111808000
H       -2.239782000     -1.266298000     -1.971934000
C       -2.520699000      0.671012000     -1.178951000
H       -2.115572000      1.109582000     -2.088276000
C       -1.994640000     -1.520211000      0.985051000
H       -1.440597000     -2.460955000      0.914255000
H       -2.236961000     -1.319701000      2.032800000
C       -3.200466000     -1.474447000      0.047252000
H       -4.038910000     -0.921568000      0.482760000
H       -3.578367000     -2.451056000     -0.272152000
C       -2.062880000      1.353418000      1.042369000
H       -1.465203000      2.235897000      1.286350000
H       -2.535144000      0.973373000      1.953270000
C       -3.061568000      1.596580000     -0.097436000
H       -4.096806000      1.347049000      0.161613000
H       -3.061520000      2.630697000     -0.454680000
41
k2-B C2H4_6-31G(d,p) E(RwB97XD) =  -1046.00373468
C       -0.603953000     -2.715498000     -1.028017000
C        0.291778000     -3.281936000     -1.936619000
C        1.214017000     -2.279309000     -2.171243000
C       -0.684272000      2.764767000     -0.959827000
C        0.170303000      3.397133000     -1.870657000
C        1.136010000      2.446629000     -2.144233000
C        3.462926000     -0.657152000      1.784016000
C        3.168420000      0.685514000      2.092948000
C        2.465444000      1.130707000      0.989842000
B        1.729624000      0.078134000     -1.284899000
N       -0.249440000     -1.459750000     -0.751277000
N        0.870398000     -1.195282000     -1.454873000
N       -0.259435000      1.527514000     -0.705162000
N        0.855552000      1.336420000     -1.434588000
N        2.976585000     -1.001940000      0.594130000
N        2.363771000      0.098477000      0.119621000
Rh      -1.140663000     -0.068551000      0.548787000
H       -1.467612000     -3.153346000     -0.550734000
H        0.273890000     -4.276373000     -2.352693000
H        2.103315000     -2.260055000     -2.781682000
H       -1.575966000      3.137896000     -0.477233000
H        0.089704000      4.393683000     -2.274971000
H        2.004995000      2.474876000     -2.783971000
H        4.009741000     -1.382382000      2.371731000
H        3.439738000      1.247099000      2.974152000
H        2.036474000      2.096666000      0.764248000
H        2.557356000      0.080506000     -2.164270000
C       -1.214374000     -1.566240000      2.030862000
H       -1.972491000     -2.244107000      2.376204000
C       -0.053653000     -1.088269000      2.059581000
H        0.979894000     -0.978001000      2.339380000
C       -0.976488000      1.429595000      2.088363000
H       -0.040890000      1.692313000      2.540057000
C       -2.172370000      1.360025000      1.765047000
H       -3.219407000      1.588534000      1.790823000
C       -2.864830000      0.179235000     -1.109293000
H       -3.163980000      1.219109000     -1.032536000
C       -3.302916000     -0.750362000     -0.217229000
H       -3.174092000     -1.810263000     -0.403716000
H       -3.977042000     -0.490735000      0.592048000
H       -2.340179000     -0.108382000     -2.013949000
37
TS_k2A_coupling E(RwB97XD) =  -968.950887744
C       -1.160110000      2.829275000     -0.471676000
C       -2.320855000      3.180848000      0.231830000
C       -2.671779000      2.029292000      0.912788000
C       -0.940552000     -2.134585000     -2.000117000
C       -2.119072000     -2.830264000     -1.702769000
C       -2.556458000     -2.278174000     -0.510478000
C        1.302999000     -0.169936000      3.145723000
C        1.420656000     -1.540593000      2.817689000
C        0.413244000     -1.750085000      1.908776000
C        2.969771000      0.221548000     -0.188424000
C        2.459753000     -1.020926000     -0.755556000
B       -1.652866000     -0.378580000      1.090577000
N       -0.845824000      1.560757000     -0.230846000
N       -1.773207000      1.073715000      0.614853000
N       -0.697937000     -1.229882000     -1.053642000
N       -1.688239000     -1.320724000     -0.141353000
N        0.308508000      0.410113000      2.493263000
N       -0.228070000     -0.559800000      1.702569000
Rh       0.793411000      0.173093000     -0.649402000
H       -0.538496000      3.422972000     -1.126462000
H       -2.824370000      4.134515000      0.246308000
H       -3.486076000      1.821184000      1.590101000
H       -0.260607000     -2.235224000     -2.832843000
H       -2.581842000     -3.621518000     -2.270852000
H       -3.417223000     -2.498839000      0.102481000
H        1.904762000      0.413492000      3.830011000
H        2.134689000     -2.260258000      3.187714000
H        0.105973000     -2.640308000      1.379093000
H        3.906848000      0.624034000     -0.565963000
H        2.890485000      0.345286000      0.893366000
H        2.353194000     -1.861583000     -0.072730000
H        2.829853000     -1.297469000     -1.742315000
H       -2.552888000     -0.656547000      1.842846000
C        1.422997000      1.258787000     -2.173411000
H        1.079974000      1.452438000     -3.178222000
C        2.222716000      1.684673000     -1.248072000
H        2.830093000      2.543103000     -1.004062000
41
TS_k2A C2H2_C2H2-C2H2-coupling E(RwB97XD) =  -1046.28843777
Rh       1.068579000     -0.320889000      0.409415000
B       -1.801248000      0.453153000     -1.115156000
H       -2.700381000      0.624081000     -1.905969000
N       -0.725873000      1.515174000     -1.343509000
N        0.510935000      1.404660000     -0.828076000
C        0.371646000      3.338861000     -1.949041000
H        0.627166000      4.291690000     -2.384662000
N       -1.200682000     -0.954588000     -1.435706000
N       -0.058298000     -1.436601000     -0.907881000
C       -0.924858000     -3.003358000     -2.250106000
H       -1.065597000     -3.923585000     -2.794010000
N       -2.299010000      0.477216000      0.340768000
N       -1.990620000      1.469020000      1.198195000
C       -3.368267000     -0.016733000      2.212513000
H       -3.985444000     -0.501071000      2.953852000
C        1.269778000     -1.975628000      1.727226000
H        2.074948000     -1.783365000      2.432890000
H        1.368929000     -2.906675000      1.175472000
C       -0.001896000     -1.411843000      1.937497000
H       -0.887324000     -1.858890000      1.498529000
H       -0.203369000     -0.785407000      2.800680000
C       -0.836107000      2.671250000     -2.023445000
H       -1.765789000      2.930019000     -2.506683000
C        1.184840000      2.494208000     -1.184086000
H        2.212237000      2.616674000     -0.873020000
C       -1.735292000     -1.882039000     -2.250141000
H       -2.656835000     -1.671417000     -2.770778000
C        0.122539000     -2.668871000     -1.389912000
H        0.990306000     -3.242231000     -1.099375000
C       -3.128907000     -0.424543000      0.916531000
H       -3.485275000     -1.284394000      0.366567000
C       -2.628506000      1.175384000      2.327862000
H       -2.544263000      1.839555000      3.178198000
C        2.536921000      0.987222000      1.596767000
H        3.495610000      1.238530000      2.016670000
C        3.398439000      0.137066000     -0.047825000
H        4.313683000      0.697781000     -0.000784000
C        2.779976000     -0.743563000     -0.716498000
H        2.850608000     -1.410229000     -1.557768000
C        1.300105000      1.070862000      1.903941000
H        0.583348000      1.489364000      2.588028000
DMAD system
16
DMAD E(RwB97XD) =  -533.103302576 a.u.
C        0.599876000      0.204468000      0.061561000
C       -0.599884000      0.204634000     -0.061117000
C        2.036527000      0.249659000      0.278947000
O        2.565491000      0.958728000      1.098824000
O        2.668386000     -0.591582000     -0.541334000
C       -2.036540000      0.250395000     -0.278368000
O       -2.565542000      0.961544000     -1.096413000
O       -2.668342000     -0.592983000      0.539773000
C        4.091688000     -0.623973000     -0.393734000
H        4.442377000     -1.350988000     -1.123756000
H        4.519777000      0.360628000     -0.593360000
H        4.362448000     -0.931579000      0.618619000
C       -4.091662000     -0.624987000      0.392293000
H       -4.442271000     -1.353614000      1.120750000
H       -4.519718000      0.359175000      0.594125000
H       -4.362588000     -0.930451000     -0.620667000
49
A' E(RwB97XD) =  -1424.79632759 a.u.
Rh       0.069915000      0.000224000     -0.656229000
B        2.784740000      0.000219000      1.123026000
H        3.764638000      0.000136000      1.822424000
N        2.751532000      1.262159000      0.245585000
N        1.710495000      1.491016000     -0.579189000
C        3.054211000      3.288564000     -0.589897000
H        3.462470000      4.261186000     -0.814122000
N        1.510130000     -0.001553000      2.001196000
N        0.279232000     -0.001936000      1.450921000
C        0.060807000     -0.005156000      3.675632000
H       -0.374961000     -0.006941000      4.661963000
N        2.753154000     -1.260036000      0.243050000
N        1.712348000     -1.488807000     -0.582067000
C        3.058743000     -3.284400000     -0.596274000
H        3.468397000     -4.255998000     -0.822396000
C        3.573519000      2.328646000      0.258269000
H        4.463574000      2.324769000      0.869318000
C        1.878199000      2.712015000     -1.085846000
H        1.145048000      3.120721000     -1.766031000
C        1.403282000     -0.003460000      3.341463000
H        2.290779000     -0.003441000      3.956180000
C       -0.607090000     -0.004157000      2.447713000
H       -1.664716000     -0.005044000      2.231935000
C        3.576726000     -2.325328000      0.253640000
H        4.466826000     -2.321298000      0.864624000
C        1.881865000     -2.708599000     -1.091030000
H        1.149308000     -3.117163000     -1.771934000
C       -1.854762000     -0.639496000     -0.404091000
C       -1.854205000      0.640241000     -0.403310000
C       -0.199139000      0.692305000     -2.723906000
H       -1.117340000      1.269103000     -2.771450000
H        0.711967000      1.223223000     -2.977821000
C       -0.200616000     -0.689014000     -2.724840000
H        0.709358000     -1.221487000     -2.979539000
H       -1.120032000     -1.263798000     -2.773265000
C       -2.582016000      1.904032000     -0.372315000
O       -2.556470000      2.735065000     -1.254079000
O       -3.257056000      2.055655000      0.777437000
C       -2.582894000     -1.903108000     -0.374898000
O       -2.562886000     -2.729919000     -1.260754000
O       -3.250967000     -2.060026000      0.778215000
C       -3.948761000      3.297665000      0.915114000
H       -4.692008000      3.415000000      0.123208000
H       -4.432506000      3.256770000      1.889882000
H       -3.246573000      4.133416000      0.870468000
C       -3.941846000     -3.302678000      0.914336000
H       -3.239464000     -4.138013000      0.864912000
H       -4.422448000     -3.264978000      1.890780000
H       -4.687547000     -3.417888000      0.124448000
43
[Tp(Rh(DMAD)] E(RwB97XD) =  -1346.17138156 a.u.
Rh       0.083165000     -0.036535000     -0.440187000
B       -2.944838000     -0.101125000      0.614041000
H       -4.043708000     -0.133611000      1.101141000
N       -2.701662000     -1.321784000     -0.293717000
N       -1.481200000     -1.510260000     -0.833292000
C       -2.825535000     -3.177502000     -1.491926000
H       -3.186341000     -4.076274000     -1.966238000
N       -1.864210000     -0.144887000      1.727934000
N       -0.550749000     -0.178570000      1.427336000
C       -0.750447000     -0.388948000      3.631633000
H       -0.512156000     -0.508621000      4.676151000
N       -2.735858000      1.183283000     -0.202846000
N       -1.533552000      1.414524000     -0.764964000
C       -2.892109000      3.136134000     -1.229470000
H       -3.265626000      4.071320000     -1.615280000
C       -3.529733000     -2.313021000     -0.673778000
H       -4.554260000     -2.331022000     -0.333711000
C       -1.539189000     -2.625634000     -1.557083000
H       -0.659254000     -2.975211000     -2.077317000
C       -2.004896000     -0.270483000      3.058892000
H       -2.989720000     -0.271505000      3.500109000
C        0.141836000     -0.330726000      2.558394000
H        1.218076000     -0.419409000      2.526469000
C       -3.572467000      2.204856000     -0.466626000
H       -4.584883000      2.194055000     -0.091630000
C       -1.610778000      2.589686000     -1.384447000
H       -0.745687000      2.984728000     -1.896593000
C        1.898267000      0.738570000     -0.418509000
C        1.982826000     -0.566403000     -0.314878000
C        2.754577000      1.928941000     -0.409223000
O        3.834397000      2.010467000     -0.948691000
O        2.174296000      2.935631000      0.263390000
C        2.866363000     -1.642502000      0.131554000
O        3.096887000     -1.853070000      1.303247000
O        3.336451000     -2.379924000     -0.877245000
C        4.183690000     -3.465142000     -0.493105000
H        4.462953000     -3.960467000     -1.421499000
H        5.071210000     -3.093937000      0.023903000
H        3.648738000     -4.153697000      0.164826000
C        2.943958000      4.133675000      0.341418000
H        2.354542000      4.820918000      0.946508000
H        3.912007000      3.943263000      0.810826000
H        3.112081000      4.549211000     -0.655303000
49
TS_A'_k2-A' E(RwB97XD) =  -1424.78451668 a.u.
C       -1.464860000     -2.701733000     -1.915968000
C       -2.708696000     -3.306176000     -1.736686000
C       -3.209277000     -2.718779000     -0.587949000
C        0.916781000     -0.858137000      2.474451000
C        0.244288000     -1.177741000      3.655825000
C       -1.084445000     -1.276753000      3.280840000
C       -2.741944000      2.230233000     -0.677604000
C       -2.856766000      2.743558000      0.627383000
C       -2.760212000      1.625609000      1.430671000
C        0.049041000      0.389295000     -2.582438000
C        1.040060000     -0.571738000     -2.657495000
B       -2.453156000     -0.912851000      1.094111000
N       -1.233450000     -1.816016000     -0.942431000
N       -2.309637000     -1.836882000     -0.127510000
N        0.047107000     -0.776051000      1.463575000
N       -1.178207000     -1.035751000      1.962639000
N       -2.592002000      0.909518000     -0.672116000
N       -2.605745000      0.547935000      0.629438000
Rh       0.330406000     -0.439312000     -0.590130000
H       -0.731713000     -2.872773000     -2.688990000
H       -3.171174000     -4.063182000     -2.349353000
H       -4.142665000     -2.862837000     -0.065920000
H        1.969248000     -0.694120000      2.298856000
H        0.666421000     -1.314872000      4.638406000
H       -1.972745000     -1.495265000      3.854246000
H       -2.763877000      2.760722000     -1.620254000
H       -3.011121000      3.765387000      0.939705000
H       -2.792859000      1.519468000      2.505425000
H       -0.990226000      0.160699000     -2.798834000
H        0.297739000      1.445358000     -2.546261000
H        2.088200000     -0.288601000     -2.697047000
H        0.828038000     -1.580143000     -2.998613000
H       -3.390503000     -1.282777000      1.759885000
C        2.224024000      0.351993000     -0.194580000
C        1.399189000      1.291744000     -0.125404000
C        3.530215000     -0.295555000     -0.291626000
C        0.941299000      2.647228000      0.189596000
O        4.201484000     -0.316058000     -1.296262000
O        0.995923000      3.132089000      1.292585000
O        3.871740000     -0.886608000      0.858608000
O        0.466727000      3.262678000     -0.896916000
C        5.122583000     -1.581545000      0.839676000
H        5.233821000     -2.010092000      1.833967000
H        5.109312000     -2.366569000      0.081010000
H        5.938398000     -0.888378000      0.624818000
C       -0.045507000      4.578148000     -0.671508000
H        0.753141000      5.247489000     -0.343836000
H       -0.447721000      4.902733000     -1.629764000
H       -0.830295000      4.547071000      0.085466000
49
k2-A' E(RwB97XD) =  -1424.78636270 a.u.
C       -1.464860000     -2.701733000     -1.915968000
C       -2.708696000     -3.306176000     -1.736686000
C       -3.209277000     -2.718779000     -0.587949000
C        0.916781000     -0.858137000      2.474451000
C        0.244288000     -1.177741000      3.655825000
C       -1.084445000     -1.276753000      3.280840000
C       -2.741944000      2.230233000     -0.677604000
C       -2.856766000      2.743558000      0.627383000
C       -2.760212000      1.625609000      1.430671000
C        0.049041000      0.389295000     -2.582438000
C        1.040060000     -0.571738000     -2.657495000
B       -2.453156000     -0.912851000      1.094111000
N       -1.233450000     -1.816016000     -0.942431000
N       -2.309637000     -1.836882000     -0.127510000
N        0.047107000     -0.776051000      1.463575000
N       -1.178207000     -1.035751000      1.962639000
N       -2.592002000      0.909518000     -0.672116000
N       -2.605745000      0.547935000      0.629438000
Rh       0.330406000     -0.439312000     -0.590130000
H       -0.731713000     -2.872773000     -2.688990000
H       -3.171174000     -4.063182000     -2.349353000
H       -4.142665000     -2.862837000     -0.065920000
H        1.969248000     -0.694120000      2.298856000
H        0.666421000     -1.314872000      4.638406000
H       -1.972745000     -1.495265000      3.854246000
H       -2.763877000      2.760722000     -1.620254000
H       -3.011121000      3.765387000      0.939705000
H       -2.792859000      1.519468000      2.505425000
H       -0.990226000      0.160699000     -2.798834000
H        0.297739000      1.445358000     -2.546261000
H        2.088200000     -0.288601000     -2.697047000
H        0.828038000     -1.580143000     -2.998613000
H       -3.390503000     -1.282777000      1.759885000
C        2.224024000      0.351993000     -0.194580000
C        1.399189000      1.291744000     -0.125404000
C        3.530215000     -0.295555000     -0.291626000
C        0.941299000      2.647228000      0.189596000
O        4.201484000     -0.316058000     -1.296262000
O        0.995923000      3.132089000      1.292585000
O        3.871740000     -0.886608000      0.858608000
O        0.466727000      3.262678000     -0.896916000
C        5.122583000     -1.581545000      0.839676000
H        5.233821000     -2.010092000      1.833967000
H        5.109312000     -2.366569000      0.081010000
H        5.938398000     -0.888378000      0.624818000
C       -0.045507000      4.578148000     -0.671508000
H        0.753141000      5.247489000     -0.343836000
H       -0.447721000      4.902733000     -1.629764000
H       -0.830295000      4.547071000      0.085466000
65
k2-A' DMAD E(RwB97XD) =  -1957.89341572 a.u.
C        1.200124000     -0.307977000      2.341368000
C        0.777084000     -0.116743000      3.655201000
C       -0.474630000      0.454226000      3.528932000
C       -1.670418000      2.556118000     -1.538522000
C       -2.713506000      3.348397000     -1.053306000
C       -2.948452000      2.853203000      0.214642000
C       -3.537635000     -2.398453000      1.648766000
C       -4.483436000     -1.816642000      0.782338000
C       -4.011233000     -0.534775000      0.589302000
C        1.489468000     -0.188565000     -2.587085000
C        0.474500000      0.707658000     -2.787040000
B       -2.158625000      0.913224000      1.676481000
N        0.263915000      0.123940000      1.493390000
N       -0.761426000      0.598048000      2.224655000
N       -1.307437000      1.644638000     -0.632668000
N       -2.097358000      1.836817000      0.445015000
N       -2.576649000     -1.541286000      1.970066000
N       -2.868845000     -0.401842000      1.305615000
Rh       0.466456000      0.273735000     -0.562088000
H        2.111583000     -0.743210000      1.963958000
H        1.302950000     -0.366584000      4.562344000
H       -1.199965000      0.748826000      4.270822000
H       -1.169848000      2.626943000     -2.489389000
H       -3.216312000      4.159340000     -1.555622000
H       -3.664119000      3.137787000      0.970927000
H       -3.514153000     -3.403483000      2.048031000
H       -5.373827000     -2.261285000      0.363683000
H       -4.395415000      0.281025000     -0.005940000
H        2.515458000      0.150384000     -2.504337000
H        1.358426000     -1.253760000     -2.735897000
H       -0.514001000      0.382254000     -3.099127000
H        0.711508000      1.765120000     -2.867076000
H       -2.757100000      1.514791000      2.539535000
C        2.466475000      0.959492000     -0.145816000
C        1.725725000      1.965243000     -0.238684000
C        3.790294000      0.366293000      0.038657000
O        4.778123000      0.996524000      0.327932000
O        3.766745000     -0.955321000     -0.177913000
C        1.269731000      3.343028000     -0.368677000
O        1.302858000      3.949822000     -1.415307000
O        0.763970000      3.795235000      0.773746000
C        5.032730000     -1.615555000     -0.137556000
H        4.848687000     -2.605400000     -0.552445000
H        5.765705000     -1.073260000     -0.737791000
H        5.395458000     -1.681363000      0.891584000
C        0.140734000      5.082417000      0.700865000
H       -0.238047000      5.274586000      1.702658000
H        0.867299000      5.843046000      0.408533000
H       -0.678590000      5.055161000     -0.020720000
C       -0.660422000     -1.483758000     -0.878266000
C        0.479378000     -1.860026000     -0.507286000
C       -1.910588000     -1.756897000     -1.589562000
O       -2.451502000     -0.972687000     -2.337067000
O       -2.317255000     -3.007226000     -1.376061000
C        1.526459000     -2.856597000     -0.291371000
O        2.184118000     -3.342477000     -1.183160000
O        1.648852000     -3.158768000      1.001118000
C       -3.503077000     -3.384291000     -2.077747000
H       -3.718425000     -4.402509000     -1.758230000
H       -4.323056000     -2.715855000     -1.811513000
H       -3.335350000     -3.346218000     -3.156809000
C        2.620519000     -4.155030000      1.317960000
H        2.491606000     -4.356909000      2.379717000
H        2.452084000     -5.059494000      0.730283000
H        3.628441000     -3.781765000      1.122864000
59
B' E(RwB97XD) =  -1879.30826877 a.u.
Rh      -0.115244000     -0.135426000     -0.006435000
B       -2.873942000     -1.823921000      0.225169000
H       -3.876327000     -2.479446000      0.341420000
N       -2.020540000     -2.341193000     -0.943515000
N       -0.811151000     -1.805097000     -1.204420000
C       -1.175460000     -3.485998000     -2.637910000
H       -1.038871000     -4.201886000     -3.432584000
N       -2.022010000     -1.919645000      1.515485000
N       -0.838160000     -1.283168000      1.631668000
C       -1.242088000     -2.381059000      3.537113000
H       -1.133497000     -2.777317000      4.534036000
N       -3.215673000     -0.343378000     -0.004479000
N       -2.217139000      0.555591000     -0.087395000
C       -4.167891000      1.650067000     -0.117988000
H       -4.899093000      2.442115000     -0.151887000
C       -2.261923000     -3.355858000     -1.793367000
H       -3.187466000     -3.908021000     -1.731523000
C       -0.288349000     -2.487257000     -2.221791000
H        0.698793000     -2.247866000     -2.584933000
C       -2.285402000     -2.586996000      2.652139000
H       -3.197249000     -3.156930000      2.746809000
C       -0.355022000     -1.552344000      2.844475000
H        0.600958000     -1.153642000      3.146063000
C       -4.402492000      0.289989000     -0.020172000
H       -5.323189000     -0.270321000      0.043786000
C       -2.772201000      1.764760000     -0.149903000
H       -2.135039000      2.636961000     -0.176735000
C        0.734423000      1.216212000      1.282248000
C        1.585714000      0.286980000      1.120716000
C        2.917464000     -0.302487000      1.275055000
O        3.936390000      0.238071000      0.907457000
O        2.855258000     -1.516387000      1.821376000
C        0.364400000      2.471258000      1.931480000
O       -0.384374000      3.298608000      1.463820000
O        0.957473000      2.588893000      3.128524000
C        4.085302000     -2.245722000      1.818396000
H        4.854831000     -1.708723000      2.377155000
H        3.859964000     -3.199253000      2.292362000
H        4.414731000     -2.396537000      0.788251000
C        0.652453000      3.789424000      3.838777000
H       -0.425347000      3.885802000      3.988096000
H        1.165244000      3.701943000      4.795332000
H        1.014252000      4.662019000      3.289880000
C        0.419484000      0.958900000     -1.695818000
C        1.365058000      0.159766000     -1.481406000
C        2.666402000     -0.452377000     -1.750100000
O        2.958706000     -1.592859000     -1.464202000
O        3.483023000      0.416122000     -2.342673000
C       -0.353150000      1.894416000     -2.513873000
O       -0.897371000      1.584336000     -3.545128000
O       -0.393888000      3.104819000     -1.955221000
C        4.825394000     -0.045610000     -2.520969000
H        4.844364000     -0.949632000     -3.133411000
H        5.347487000      0.769046000     -3.019527000
H        5.272803000     -0.250516000     -1.546066000
C       -1.203556000      4.062078000     -2.641491000
H       -2.237928000      3.712538000     -2.690822000
H       -1.133272000      4.975438000     -2.053745000
H       -0.830828000      4.224550000     -3.654957000
49
TS_A'_C' E(RwB97XD) =  -1424.77116449 a.u.
Rh      -0.174763000     -0.381759000     -0.644333000
B       -2.714238000      0.429599000      1.143710000
H       -3.684158000      0.743706000      1.783326000
N       -2.905150000     -0.979548000      0.538639000
N       -1.966442000     -1.520652000     -0.262598000
C       -3.674725000     -2.960286000     -0.083803000
H       -4.293407000     -3.835325000     -0.203400000
N       -1.456085000      0.427862000      2.029923000
N       -0.259513000      0.117822000      1.496428000
C        0.023788000      0.586844000      3.667006000
H        0.483650000      0.742358000      4.630056000
N       -2.495206000      1.419501000     -0.023014000
N       -1.489061000      1.225774000     -0.897471000
C       -2.577030000      3.092165000     -1.473123000
H       -2.867658000      3.989482000     -1.995786000
C       -3.943311000     -1.827324000      0.661803000
H       -4.795219000     -1.560498000      1.268706000
C       -2.417273000     -2.713251000     -0.646840000
H       -1.825345000     -3.333819000     -1.304529000
C       -1.313252000      0.714141000      3.338905000
H       -2.170646000      0.986715000      3.935888000
C        0.643522000      0.210335000      2.467571000
H        1.684784000      0.013277000      2.254815000
C       -3.166592000      2.538820000     -0.350258000
H       -4.013637000      2.857518000      0.238153000
C       -1.521894000      2.224227000     -1.777384000
H       -0.789742000      2.262528000     -2.569974000
C        1.671636000      0.402891000     -0.739685000
C        1.917017000     -0.863734000     -0.562755000
C        0.842021000     -2.013590000     -1.780235000
H        1.842197000     -2.234518000     -2.141291000
H        0.408817000     -2.897669000     -1.318768000
C       -0.008404000     -1.122679000     -2.552915000
H       -0.974840000     -1.502499000     -2.879123000
H        0.485071000     -0.493317000     -3.291684000
C        2.981226000     -1.698535000      0.011350000
O        3.084724000     -2.898364000     -0.111411000
O        3.836254000     -0.943015000      0.722291000
C        2.367122000      1.687387000     -0.767154000
O        3.197940000      1.997987000     -1.590650000
O        1.936116000      2.497292000      0.209886000
C        4.932462000     -1.652135000      1.300342000
H        5.525901000     -2.141391000      0.524764000
H        5.526984000     -0.901266000      1.818494000
H        4.573050000     -2.408573000      2.001892000
C        2.545542000      3.786506000      0.242254000
H        2.357257000      4.323478000     -0.690380000
H        2.086447000      4.304969000      1.082387000
H        3.624809000      3.698791000      0.388130000
49
C' E(RwB97XD) =  -1424.84053855 a.u.
Rh       0.375057000     -0.466136000     -0.632371000
B        2.911188000      0.517698000      0.961189000
H        3.845164000      0.835828000      1.648749000
N        3.366607000     -0.433307000     -0.165222000
N        2.451354000     -0.969252000     -0.996473000
C        4.477651000     -1.737591000     -1.566375000
H        5.266735000     -2.268126000     -2.074940000
N        2.246497000      1.755436000      0.335931000
N        1.138398000      1.615214000     -0.420241000
C        1.744615000      3.775226000     -0.413918000
H        1.757641000      4.836255000     -0.606642000
N        1.858132000     -0.230114000      1.819626000
N        0.716937000     -0.723460000      1.292825000
C        0.706399000     -1.155550000      3.475500000
H        0.400475000     -1.500411000      4.449882000
C        4.594232000     -0.880882000     -0.486467000
H        5.458179000     -0.559161000      0.075232000
C        3.105502000     -1.760827000     -1.844634000
H        2.561748000     -2.307278000     -2.602000000
C        2.629962000      3.046066000      0.357576000
H        3.501288000      3.348917000      0.918595000
C        0.826635000      2.824816000     -0.880256000
H       -0.041699000      2.946989000     -1.510574000
C        1.868102000     -0.484129000      3.140015000
H        2.704208000     -0.166004000      3.743539000
C        0.007046000     -1.279872000      2.273595000
H       -0.958141000     -1.712496000      2.065344000
C       -1.572487000     -0.142910000     -0.302453000
C       -2.379873000     -1.222436000     -0.357867000
C       -1.725093000     -2.561424000     -0.552556000
H       -1.745018000     -3.111581000      0.398354000
H       -2.298614000     -3.184023000     -1.249615000
C       -0.284783000     -2.337496000     -1.016541000
H       -0.246836000     -2.302527000     -2.124788000
H        0.398307000     -3.125315000     -0.684776000
C       -3.849209000     -1.215271000     -0.153435000
O       -4.520483000     -2.220843000     -0.054040000
O       -4.374198000      0.020991000     -0.083799000
C       -2.009302000      1.216599000      0.100569000
O       -2.037856000      1.612986000      1.243192000
O       -2.281872000      2.004909000     -0.959578000
C       -5.773193000      0.077244000      0.170514000
H       -6.013964000     -0.415392000      1.115614000
H       -6.021803000      1.136719000      0.220347000
H       -6.330980000     -0.410602000     -0.632636000
C       -2.697670000      3.326241000     -0.623073000
H       -1.916579000      3.847161000     -0.062394000
H       -2.888474000      3.827586000     -1.571721000
H       -3.606567000      3.298272000     -0.017339000
55
C' C2H4 E(RwB97XD) =  -1503.46682322 a.u.
C        0.295078000     -0.572605000      2.517804000
C       -0.224851000     -0.039441000      3.700575000
C       -1.383597000      0.606388000      3.309799000
C       -0.882467000      2.475866000     -1.655195000
C       -1.708394000      3.568161000     -1.355547000
C       -2.489630000      3.128403000     -0.303225000
C       -3.234062000     -2.237954000     -0.620245000
C       -4.529632000     -2.096443000     -0.110513000
C       -4.508520000     -0.877500000      0.542281000
C       -0.924575000     -1.065645000     -2.658216000
C        0.424406000     -0.802916000     -2.636728000
C        0.254069000     -2.550988000     -0.187489000
C        1.794452000     -2.624115000     -0.081491000
B       -2.686702000      0.920297000      1.068537000
N       -0.500289000     -0.265768000      1.495489000
N       -1.528286000      0.460171000      1.980469000
N       -1.149585000      1.456882000     -0.840288000
N       -2.136723000      1.861246000     -0.015217000
N       -2.494734000     -1.177250000     -0.301691000
N       -3.279418000     -0.345465000      0.411413000
Rh      -0.403194000     -0.639799000     -0.557732000
H        1.199225000     -1.136346000      2.347099000
H        0.188998000     -0.113706000      4.693374000
H       -2.118788000      1.155583000      3.878257000
H       -0.090517000      2.391364000     -2.385004000
H       -1.729830000      4.533718000     -1.835558000
H       -3.268386000      3.620884000      0.259547000
H       -2.801317000     -3.050399000     -1.185572000
H       -5.355359000     -2.783975000     -0.201487000
H       -5.274587000     -0.351775000      1.091907000
H       -1.281854000     -2.089546000     -2.695960000
H       -1.645593000     -0.296767000     -2.916156000
H        0.828366000      0.175157000     -2.877597000
H        1.141078000     -1.617014000     -2.639909000
H       -0.220077000     -2.856084000      0.750799000
H       -0.115819000     -3.227166000     -0.968753000
H        2.223766000     -3.195668000     -0.915270000
H        2.112625000     -3.161842000      0.819453000
H       -3.528894000      1.481573000      1.719819000
C        2.386278000     -1.238913000     -0.090616000
C        1.564979000     -0.217152000     -0.376664000
C        3.832105000     -1.116122000      0.200587000
O        4.544645000     -2.049957000      0.504898000
O        4.289792000      0.146320000      0.101827000
C        1.934406000      1.210535000     -0.524653000
O        2.165788000      1.747131000     -1.590317000
O        1.854291000      1.877396000      0.633222000
C        5.671743000      0.322563000      0.387465000
H        5.876748000      1.378098000      0.212202000
H        5.887906000      0.060049000      1.426395000
H        6.286400000     -0.300208000     -0.266720000
C        2.033256000      3.288037000      0.535743000
H        1.979058000      3.663234000      1.556828000
H        3.002020000      3.524311000      0.089726000
H        1.238919000      3.729198000     -0.072482000
65
C' C2H2 E(RwB97XD) =  -1957.97341902 a.u.
Rh      -0.427570000     -0.008231000     -0.453455000
B       -2.526456000      2.053893000      0.828513000
H       -3.306353000      2.862620000      1.259177000
N       -3.250071000      1.090624000     -0.147914000
N       -2.552929000      0.191106000     -0.872318000
C       -4.646533000      0.274242000     -1.661813000
H       -5.526140000      0.081371000     -2.255228000
N       -1.882861000      1.262584000      1.970592000
N       -0.965088000      0.315742000      1.698894000
C       -1.327841000      0.356155000      3.909305000
H       -1.268009000      0.127207000      4.961617000
N       -1.430709000      2.759218000     -0.001955000
N       -0.514421000      2.054704000     -0.698203000
C       -0.234253000      4.219308000     -1.162922000
H        0.156373000      5.135910000     -1.574215000
C       -4.512146000      1.159399000     -0.607018000
H       -5.217430000      1.842345000     -0.158144000
C       -3.378242000     -0.301358000     -1.795657000
H       -3.029099000     -1.044798000     -2.496990000
C       -2.118838000      1.309650000      3.295730000
H       -2.829525000      2.014824000      3.699961000
C       -0.623769000     -0.245792000      2.856521000
H        0.099365000     -1.050050000      2.875595000
C       -1.281400000      4.067146000     -0.272056000
H       -1.936800000      4.792293000      0.185886000
C        0.217666000      2.919929000     -1.397889000
H        1.036336000      2.565703000     -2.004623000
C        1.574265000      0.342383000     -0.352120000
C        2.279781000      0.083745000     -1.460378000
C        1.539013000     -0.554667000     -2.602413000
H        1.922664000     -0.200220000     -3.565467000
H        1.738199000     -1.634082000     -2.573973000
C        0.038510000     -0.280593000     -2.438422000
H       -0.562790000     -1.102085000     -2.842377000
H       -0.256990000      0.640615000     -2.950636000
C        3.743472000      0.260486000     -1.594353000
O        4.366039000      0.052510000     -2.613638000
O        4.335929000      0.655034000     -0.449566000
C        2.068595000      0.961613000      0.905185000
O        2.066347000      2.142727000      1.157827000
O        2.430419000      0.015181000      1.791583000
C        5.740866000      0.863294000     -0.527826000
H        5.981700000      1.606659000     -1.291194000
H        6.042723000      1.218679000      0.456840000
H        6.256613000     -0.068878000     -0.773298000
C        2.758070000      0.482412000      3.097438000
H        1.903796000      1.001665000      3.539051000
H        2.997321000     -0.411739000      3.672583000
H        3.613097000      1.161348000      3.060510000
C        0.332836000     -1.971324000      0.150908000
C       -0.831877000     -2.097640000     -0.259118000
C        1.542693000     -2.457218000      0.834544000
C       -2.072216000     -2.784248000     -0.621297000
O        1.532460000     -2.809417000      1.990301000
O       -2.261863000     -3.300340000     -1.697171000
O        2.592570000     -2.490294000      0.026255000
O       -2.946697000     -2.737959000      0.379040000
C        3.847179000     -2.767929000      0.652829000
H        4.575142000     -2.787781000     -0.156234000
H        4.077742000     -1.966214000      1.357500000
H        3.817032000     -3.727620000      1.171930000
C       -4.237869000     -3.283604000      0.091366000
H       -4.149796000     -4.306953000     -0.277760000
H       -4.779524000     -3.255576000      1.034607000
H       -4.739565000     -2.664045000     -0.656187000
59
TS_B'_D' E(RwB97XD) =  -1879.29758035 a.u.
Rh      -0.239886000     -0.013922000     -0.007264000
B       -3.076828000     -0.422627000     -1.481849000
H       -4.142432000     -0.581416000     -2.017398000
N       -2.371843000      0.831384000     -2.033734000
N       -1.170281000      1.204419000     -1.551059000
C       -1.818086000      2.699159000     -3.084646000
H       -1.830368000      3.557753000     -3.736803000
N       -2.163377000     -1.642962000     -1.719820000
N       -0.917926000     -1.677305000     -1.206622000
C       -1.261731000     -3.559555000     -2.363993000
H       -1.108280000     -4.524097000     -2.821011000
N       -3.254643000     -0.245860000      0.040322000
N       -2.175202000     -0.080696000      0.830232000
C       -3.996027000     -0.085086000      2.121113000
H       -4.640533000     -0.051365000      2.984971000
C       -2.782911000      1.716412000     -2.960764000
H       -3.730838000      1.581970000     -3.459508000
C       -0.823913000      2.329538000     -2.171412000
H        0.104781000      2.821275000     -1.923708000
C       -2.393925000     -2.767158000     -2.422399000
H       -3.344437000     -2.917935000     -2.911397000
C       -0.359571000     -2.824946000     -1.585530000
H        0.657915000     -3.045856000     -1.299518000
C       -4.365560000     -0.251853000      0.797501000
H       -5.334919000     -0.377389000      0.339333000
C       -2.600709000      0.015106000      2.088468000
H       -1.881378000      0.121770000      2.885784000
C        0.817282000     -1.228556000      1.171722000
C        1.700015000     -0.832253000      0.316772000
C        2.994471000     -1.224934000     -0.282574000
O        4.062354000     -1.025282000      0.242397000
O        2.816172000     -1.844801000     -1.449492000
C        0.595242000     -2.154207000      2.281576000
O       -0.247211000     -2.011391000      3.138321000
O        1.447157000     -3.189667000      2.232436000
C        4.016493000     -2.113972000     -2.177581000
H        4.677157000     -2.766111000     -1.602552000
H        3.696824000     -2.600448000     -3.097395000
H        4.525718000     -1.173258000     -2.396219000
C        1.310572000     -4.136906000      3.292025000
H        0.316488000     -4.589854000      3.275392000
H        2.076779000     -4.889801000      3.113675000
H        1.464822000     -3.654788000      4.260005000
C        0.549065000      1.625007000      0.819871000
C        1.518813000      1.185568000      0.087249000
C        2.669535000      1.660151000     -0.690685000
O        3.062140000      1.165383000     -1.723340000
O        3.210327000      2.735066000     -0.110920000
C        0.031185000      2.788192000      1.543075000
O       -0.188461000      3.860460000      1.031868000
O       -0.212974000      2.488144000      2.822679000
C        4.346515000      3.278141000     -0.786021000
H        4.077764000      3.598652000     -1.795122000
H        4.662545000      4.129558000     -0.185820000
H        5.142148000      2.532422000     -0.846499000
C       -0.767142000      3.550576000      3.601750000
H       -1.716864000      3.879754000      3.174448000
H       -0.916092000      3.134461000      4.596601000
H       -0.078595000      4.397639000      3.638943000
59
D' E(RwB97XD) =  -1879.39417268 a.u.
Rh      -0.671033000      0.000360000     -0.597113000
B       -3.418145000     -0.208340000      0.899768000
N       -2.215159000     -1.502527000     -0.874572000
N       -3.313682000     -1.373527000     -0.097650000
N       -0.916093000     -0.173433000      1.342135000
N       -2.173549000     -0.246633000      1.826231000
N       -2.314863000      1.416967000     -0.647158000
N       -3.388580000      1.114822000      0.111932000
O        0.508564000     -3.304450000     -1.624349000
O        0.899766000     -3.299658000      0.592029000
O        3.645721000     -2.461870000     -0.557600000
O        4.060633000     -0.812969000      0.917471000
O        3.278908000      2.839865000      0.226372000
O        4.230205000      1.227698000     -1.022639000
O        0.441287000      3.505720000     -1.294639000
O        0.062662000      3.200113000      0.903117000
C       -2.411979000     -2.557482000     -1.665549000
H       -1.635019000     -2.869247000     -2.347444000
C       -3.663885000     -3.126011000     -1.402055000
H       -4.107806000     -3.989093000     -1.871797000
C       -4.198960000     -2.341033000     -0.397451000
H       -5.141281000     -2.400703000      0.126170000
C       -0.058174000     -0.222067000      2.360766000
H        1.003530000     -0.172519000      2.178316000
C       -0.778095000     -0.334062000      3.550832000
H       -0.379732000     -0.397490000      4.550353000
C       -2.107231000     -0.345214000      3.164864000
H       -3.015514000     -0.416933000      3.743216000
C       -2.571036000      2.577476000     -1.252312000
H       -1.827433000      3.030772000     -1.892052000
C       -3.838343000      3.040941000     -0.879164000
H       -4.329395000      3.946409000     -1.198135000
C       -4.318951000      2.078058000     -0.010058000
H       -5.253126000      2.006130000      0.526293000
C        0.927069000     -1.235948000     -0.519516000
C        2.114141000     -0.622009000     -0.353677000
C        2.042739000      0.853127000     -0.284494000
C        0.794611000      1.354774000     -0.320474000
C        0.776450000     -2.706696000     -0.604432000
C        0.780032000     -4.721652000      0.576384000
H       -0.185308000     -5.021771000      0.162185000
H        0.865929000     -5.036257000      1.615623000
H        1.580887000     -5.159355000     -0.023734000
C        3.345088000     -1.401720000     -0.059241000
C        5.275312000     -1.472194000      1.260896000
H        5.084402000     -2.505082000      1.560348000
H        5.698348000     -0.904465000      2.088810000
H        5.962083000     -1.473805000      0.410396000
C        3.228084000      1.749994000     -0.298248000
C        5.414199000      2.016704000     -1.085913000
H        5.205164000      2.993284000     -1.528157000
H        6.108149000      1.455581000     -1.710538000
H        5.831811000      2.163258000     -0.086412000
C        0.461851000      2.798106000     -0.308811000
C       -0.384334000      4.552161000      0.981308000
H        0.383450000      5.233928000      0.610517000
H       -0.581842000      4.735180000      2.036493000
H       -1.299511000      4.682966000      0.397031000
H       -4.420576000     -0.292067000      1.557353000
65
D' C2H4 E(RwB97XD) =  -1958.02663796 a.u.
Rh       0.667309000      0.072888000     -0.590486000
B        3.290771000      0.162985000      1.239123000
N        2.179426000      1.666382000     -0.450165000
N        3.210220000      1.448809000      0.395447000
N        0.786260000      0.089069000      1.482006000
N        1.998528000      0.068712000      2.072410000
N        2.381266000     -1.286575000     -0.591874000
N        3.367494000     -1.050614000      0.295609000
O       -0.617405000      3.237129000     -1.722537000
O       -1.124397000      3.337864000      0.465648000
O       -3.806124000      2.266848000     -0.568842000
O       -3.991955000      0.782795000      1.113730000
O       -3.057527000     -2.975014000      0.391917000
O       -4.252642000     -1.385702000     -0.658349000
O       -0.278265000     -3.473284000     -1.336847000
O        0.100344000     -3.161940000      0.859407000
C        2.370640000      2.867223000     -0.998242000
H        1.647762000      3.263802000     -1.695545000
C        3.544275000      3.443650000     -0.500820000
H        3.964713000      4.405106000     -0.749057000
C        4.042740000      2.504946000      0.382844000
H        4.925421000      2.509287000      1.004462000
C       -0.136235000      0.079344000      2.442586000
H       -1.185531000      0.088316000      2.191739000
C        0.488065000      0.054452000      3.691694000
H        0.016413000      0.039313000      4.660926000
C        1.841425000      0.050938000      3.407298000
H        2.705181000      0.042527000      4.054697000
C        2.720535000     -2.381614000     -1.272291000
H        2.055385000     -2.788242000     -2.019562000
C        3.951588000     -2.869912000     -0.818624000
H        4.487022000     -3.737903000     -1.168935000
C        4.323900000     -1.988891000      0.180402000
H        5.196523000     -1.959558000      0.815319000
C       -0.989222000      1.213384000     -0.524422000
C       -2.143159000      0.554495000     -0.287973000
C       -2.007198000     -0.907458000     -0.194160000
C       -0.744678000     -1.352007000     -0.344546000
C       -0.909503000      2.682320000     -0.680482000
C       -1.071194000      4.760894000      0.372063000
H       -0.088562000      5.085549000      0.021314000
H       -1.256427000      5.130144000      1.379638000
H       -1.837743000      5.121969000     -0.316927000
C       -3.396357000      1.293027000      0.019774000
C       -5.218166000      1.405674000      1.482145000
H       -5.067789000      2.469638000      1.678372000
H       -5.552604000      0.893738000      2.383740000
H       -5.957634000      1.295289000      0.684764000
C       -3.133809000     -1.866157000     -0.090037000
C       -5.386436000     -2.244855000     -0.587419000
H       -5.183959000     -3.194412000     -1.087868000
H       -6.193816000     -1.712916000     -1.089411000
H       -5.649261000     -2.445388000      0.454379000
C       -0.329361000     -2.775908000     -0.343541000
C        0.623813000     -4.487005000      0.926440000
H       -0.111082000     -5.208433000      0.564118000
H        0.844967000     -4.660696000      1.978343000
H        1.536510000     -4.562743000      0.328886000
H        4.252160000      0.192089000      1.961437000
C        0.973408000      0.495566000     -2.755949000
H        0.638818000      1.520341000     -2.889405000
H        2.024877000      0.283304000     -2.922368000
C        0.046206000     -0.515461000     -2.683176000
H        0.310351000     -1.560710000     -2.802850000
H       -1.010702000     -0.284220000     -2.762392000
75
D' DMAD E(RwB97XD) =  -2412.52714633 a.u.
Rh       0.552402000      0.022338000     -0.018696000
B        3.029652000     -0.725801000      1.823981000
N        2.411438000      1.154614000      0.266999000
N        3.339359000      0.579156000      1.059197000
N        0.595089000     -0.079647000      2.033525000
N        1.735851000     -0.482626000      2.630335000
N        1.797115000     -1.739117000     -0.084930000
N        2.783516000     -1.861625000      0.815894000
O        0.172326000      3.447825000     -1.144670000
O       -0.060312000      3.540284000      1.094025000
O       -2.836770000      3.511658000     -0.013794000
O       -4.305636000      1.839917000      0.283461000
O       -3.996663000     -0.928760000      1.755442000
O       -4.407494000     -0.990399000     -0.454996000
O       -2.168962000     -3.159515000     -0.047768000
O       -0.434849000     -2.851372000      1.342118000
C        2.933026000      2.291668000     -0.195639000
H        2.355476000      2.920342000     -0.859474000
C        4.228503000      2.460963000      0.306418000
H        4.905139000      3.280283000      0.121908000
C        4.440948000      1.348736000      1.101315000
H        5.288140000      1.053609000      1.701984000
C       -0.324906000      0.101014000      2.978674000
H       -1.327723000      0.399982000      2.715783000
C        0.229548000     -0.184780000      4.228117000
H       -0.257614000     -0.132466000      5.188233000
C        1.536417000     -0.547687000      3.958253000
H        2.342838000     -0.841346000      4.612891000
C        1.785269000     -2.841690000     -0.826005000
H        1.051219000     -2.952892000     -1.612407000
C        2.793492000     -3.713548000     -0.394701000
H        3.041891000     -4.685139000     -0.791499000
C        3.403043000     -3.046043000      0.653351000
H        4.227318000     -3.325130000      1.292359000
C       -0.724256000      1.575485000      0.024433000
C       -2.035450000      1.265209000      0.121742000
C       -2.306587000     -0.175557000      0.244171000
C       -1.220544000     -0.969757000      0.182900000
C       -0.199685000      2.954964000     -0.101335000
C        0.444718000      4.873115000      1.059478000
H        1.454009000      4.893550000      0.640163000
H        0.459134000      5.209472000      2.095178000
H       -0.208652000      5.507853000      0.457206000
C       -3.067532000      2.329174000      0.116163000
C       -5.352674000      2.805346000      0.272951000
H       -5.202696000      3.545385000      1.062391000
H       -6.272297000      2.247079000      0.443262000
H       -5.389108000      3.318260000     -0.690820000
C       -3.652717000     -0.725333000      0.614629000
C       -5.685563000     -1.549669000     -0.164630000
H       -5.572258000     -2.512692000      0.338546000
H       -6.177546000     -1.676974000     -1.128128000
H       -6.262744000     -0.877593000      0.474770000
C       -1.340251000     -2.424468000      0.451145000
C       -0.443872000     -4.249072000      1.610601000
H       -1.416864000     -4.565736000      1.992650000
H        0.333497000     -4.407383000      2.356693000
H       -0.213650000     -4.810949000      0.701512000
H        3.936026000     -1.007108000      2.562833000
C       -0.034489000     -0.162082000     -2.159366000
C        1.141763000      0.208623000     -2.139194000
C        2.472070000      0.569467000     -2.656032000
C       -1.347229000     -0.597125000     -2.666337000
O       -2.228983000      0.158619000     -2.976809000
O        2.645043000      1.448317000     -3.460560000
O        3.418305000     -0.214829000     -2.147834000
O       -1.381545000     -1.924328000     -2.730625000
C       -2.664573000     -2.484908000     -3.052699000
H       -2.937809000     -2.225882000     -4.077876000
H       -2.541516000     -3.558926000     -2.937038000
H       -3.407349000     -2.108721000     -2.348615000
C        4.754918000      0.114984000     -2.531966000
H        5.389295000     -0.573031000     -1.976700000
H        4.889263000     -0.015365000     -3.607769000
H        4.975685000      1.148506000     -2.256288000
65
TS_C'_E' E(RwB97XD) =  -1957.95745361 a.u.
Rh       0.520584000     -0.099920000     -0.499173000
B        2.716795000     -1.953321000      0.913439000
H        3.560211000     -2.664689000      1.394090000
N        3.333404000     -1.092097000     -0.220033000
N        2.566344000     -0.264090000     -0.955794000
C        4.671220000     -0.119284000     -1.694220000
H        5.539223000      0.166517000     -2.266630000
N        2.136763000     -1.007753000      1.981335000
N        1.192241000     -0.107232000      1.644985000
C        1.761691000      0.213247000      3.787948000
H        1.802582000      0.614613000      4.788247000
N        1.585217000     -2.799328000      0.298307000
N        0.570665000     -2.212452000     -0.368728000
C        0.255231000     -4.423637000     -0.407606000
H       -0.175487000     -5.393325000     -0.598608000
C        4.606170000     -1.022795000     -0.647514000
H        5.370308000     -1.624248000     -0.179035000
C        3.355332000      0.328475000     -1.851174000
H        2.942981000      1.044647000     -2.547855000
C        2.497113000     -0.836139000      3.267960000
H        3.248175000     -1.469953000      3.715243000
C        0.960082000      0.640811000      2.719887000
H        0.237796000      1.443570000      2.669605000
C        1.416311000     -4.134590000      0.285757000
H        2.135273000     -4.778585000      0.769216000
C       -0.240385000     -3.175175000     -0.799048000
H       -1.138300000     -2.923431000     -1.344364000
C       -1.547867000     -0.149318000     -0.267174000
C       -2.215456000     -0.219111000     -1.436282000
C       -1.473615000      0.169423000     -2.680868000
H       -1.909607000     -0.342204000     -3.545035000
H       -1.611255000      1.246314000     -2.847770000
C        0.009713000     -0.166249000     -2.489325000
H        0.643989000      0.518338000     -3.061045000
H        0.220410000     -1.189410000     -2.814523000
C       -3.589648000     -0.778094000     -1.551138000
O       -3.940946000     -1.501804000     -2.456331000
O       -4.392694000     -0.399828000     -0.546432000
C       -2.074670000     -0.692355000      1.016854000
O       -2.454396000     -1.831128000      1.164216000
O       -2.012406000      0.199700000      2.016689000
C       -5.661198000     -1.050504000     -0.508720000
H       -5.529022000     -2.124623000     -0.359724000
H       -6.191918000     -0.613997000      0.336565000
H       -6.210677000     -0.882131000     -1.437427000
C       -2.305447000     -0.304791000      3.317721000
H       -1.556197000     -1.044943000      3.608457000
H       -2.260967000      0.557242000      3.982158000
H       -3.296634000     -0.761997000      3.340118000
C       -0.719983000      1.718340000     -0.098964000
C        0.452685000      1.929155000     -0.542948000
C       -1.793459000      2.476988000      0.595599000
C        1.503754000      2.855628000     -0.948672000
O       -1.530698000      3.301572000      1.438743000
O        1.602700000      3.316479000     -2.063362000
O       -3.012629000      2.202509000      0.151310000
O        2.375313000      3.052324000      0.040836000
C       -4.080553000      2.822102000      0.862753000
H       -4.990764000      2.434184000      0.409487000
H       -4.030576000      2.548588000      1.919460000
H       -4.030258000      3.908974000      0.768560000
C        3.539612000      3.802873000     -0.310439000
H        3.264286000      4.781245000     -0.708772000
H        4.106295000      3.907406000      0.612750000
H        4.123684000      3.256977000     -1.055775000
65
TS_C'_E' E(RwB97XD) =  -1958.00806996 a.u.
45       0.678697000      0.042495000     -0.613179000
5        3.254431000     -0.505194000      1.190639000
7        2.412637000      1.240257000     -0.414351000
7        3.385542000      0.828607000      0.423382000
7        0.782147000     -0.240075000      1.499389000
7        1.988720000     -0.453110000      2.061556000
7        2.077603000     -1.626648000     -0.731275000
7        3.097822000     -1.637534000      0.151920000
8       -0.122587000      3.587748000     -1.380613000
8        0.201527000      3.325658000      0.834086000
8       -2.888625000      3.247861000      0.326191000
8       -4.215484000      1.589823000     -0.418985000
8       -3.708291000     -0.611372000      1.515315000
8       -3.823233000     -1.952952000     -0.290957000
8       -0.832833000     -3.293883000     -1.577121000
8       -1.198612000     -2.938836000      0.608892000
6        2.827738000      2.370168000     -0.985917000
1        2.187492000      2.891888000     -1.682493000
6        4.097341000      2.708515000     -0.504655000
1        4.697154000      3.564057000     -0.771308000
6        4.411214000      1.697603000      0.385880000
1        5.288505000      1.530061000      0.992091000
6       -0.125772000     -0.258713000      2.471286000
1       -1.173272000     -0.110038000      2.251666000
6        0.502150000     -0.493299000      3.700277000
1        0.039333000     -0.563237000      4.671585000
6        1.844423000     -0.609475000      3.390926000
1        2.706998000     -0.791358000      4.014199000
6        2.212969000     -2.705703000     -1.501205000
1        1.481697000     -2.919524000     -2.266686000
6        3.341725000     -3.437094000     -1.113848000
1        3.714087000     -4.354411000     -1.541211000
6        3.872230000     -2.717124000     -0.058818000
1        4.742557000     -2.892118000      0.555534000
6       -0.638889000      1.503857000     -0.364188000
6       -1.933325000      1.121376000     -0.205028000
6       -2.140581000     -0.314474000     -0.253785000
6       -1.101434000     -1.045802000     -0.755355000
6       -0.201687000      2.919983000     -0.369499000
6        0.711164000      4.656319000      0.893853000
1        1.632887000      4.736311000      0.311250000
1        0.913934000      4.843849000      1.946956000
1       -0.025993000      5.365183000      0.511835000
6       -3.031462000      2.106067000     -0.049645000
6       -5.338625000      2.447405000     -0.234381000
1       -5.493046000      2.646100000      0.828911000
1       -6.192449000      1.912085000     -0.647545000
1       -5.188959000      3.395298000     -0.755440000
6       -3.306503000     -0.945046000      0.423945000
6       -4.841894000     -2.701068000      0.370004000
1       -4.439236000     -3.171929000      1.270474000
1       -5.166398000     -3.454957000     -0.345560000
1       -5.674145000     -2.052505000      0.651473000
6       -1.044960000     -2.530608000     -0.657515000
6       -1.104348000     -4.347619000      0.812533000
1       -1.900103000     -4.866432000      0.272061000
1       -1.210059000     -4.495541000      1.885993000
1       -0.137031000     -4.717865000      0.465892000
1        4.230119000     -0.693901000      1.869013000
6        0.664706000      0.212934000     -2.698909000
1        0.607020000      1.261220000     -2.983104000
1        1.527927000     -0.325917000     -3.080903000
6       -0.574357000     -0.489720000     -2.541480000
1       -0.628458000     -1.524649000     -2.872487000
1       -1.471169000      0.098295000     -2.708033000
65
E' E(RwB97XD) =  -1958.02705766 a.u.
45       0.604180000      0.027640000     -0.521889000
5        3.240670000     -0.465177000      1.188732000
7        2.329974000      1.096986000     -0.584810000
7        3.352853000      0.742084000      0.219660000
7        0.835263000      0.002727000      1.705198000
7        2.089232000     -0.206828000      2.162633000
7        1.895742000     -1.722096000     -0.516866000
7        2.942002000     -1.713701000      0.332068000
8       -0.113556000      3.575982000     -1.652029000
8        0.129176000      3.499554000      0.587962000
8       -3.055356000      3.194244000     -0.065640000
8       -4.215343000      1.264282000     -0.188997000
8       -2.786039000     -0.572130000      1.929644000
8       -3.610218000     -1.882935000      0.302009000
8       -1.267651000     -3.401112000     -2.009464000
8       -1.042395000     -2.950543000      0.180829000
6        2.727780000      2.133992000     -1.323289000
1        2.051149000      2.589984000     -2.030554000
6        4.041810000      2.469483000     -0.986377000
1        4.645026000      3.260841000     -1.401684000
6        4.395967000      1.558131000     -0.006963000
1        5.314906000      1.427913000      0.544010000
6        0.079292000      0.290711000      2.760642000
1       -0.975470000      0.479255000      2.628163000
6        0.849221000      0.260937000      3.932397000
1        0.520775000      0.443474000      4.943323000
6        2.122338000     -0.055848000      3.501282000
1        3.048494000     -0.185080000      4.041252000
6        1.949418000     -2.868929000     -1.193313000
1        1.206953000     -3.097654000     -1.944591000
6        3.044469000     -3.630730000     -0.768133000
1        3.354141000     -4.600154000     -1.125183000
6        3.649429000     -2.850403000      0.200426000
1        4.533350000     -3.015527000      0.797722000
6       -0.629347000      1.575873000     -0.492966000
6       -1.895948000      1.131135000     -0.365095000
6       -1.955557000     -0.344177000     -0.326610000
6       -1.335473000     -1.120772000     -1.277663000
6       -0.220450000      2.992735000     -0.594073000
6        0.647338000      4.828825000      0.553118000
1        1.564956000      4.861549000     -0.040147000
1        0.856402000      5.086377000      1.589996000
1       -0.086486000      5.515356000      0.126137000
6       -3.080899000      1.990686000     -0.187944000
6       -5.414204000      2.002832000      0.033321000
1       -5.383834000      2.496834000      1.007263000
1       -6.221416000      1.272456000     -0.000371000
1       -5.547702000      2.759063000     -0.743440000
6       -2.790291000     -0.944947000      0.781890000
6       -4.450633000     -2.507055000      1.270959000
1       -3.845354000     -3.051318000      2.000230000
1       -5.085192000     -3.192009000      0.711148000
1       -5.052416000     -1.760460000      1.793327000
6       -1.237918000     -2.606233000     -1.096732000
6       -0.893141000     -4.345589000      0.431706000
1       -1.768836000     -4.895705000      0.079761000
1       -0.783750000     -4.438088000      1.510822000
1        0.000142000     -4.723210000     -0.071532000
1        4.279339000     -0.606340000      1.780450000
6        0.446119000     -0.014860000     -2.560971000
1        0.544581000      0.972082000     -3.017978000
1        1.217877000     -0.684011000     -2.950121000
6       -0.960324000     -0.583695000     -2.665342000
1       -1.055292000     -1.410371000     -3.374016000
1       -1.682190000      0.191272000     -2.933986000
65
E_ag' E(RwB97XD) =  -1958.01672248 a.u.
45      -0.954215000      0.479370000     -0.269560000
5       -4.044769000      0.379388000      0.508025000
1       -5.220306000      0.319162000      0.756636000
7       -3.699953000     -0.571644000     -0.662501000
7       -2.444749000     -0.658286000     -1.156083000
6       -2.486919000     -1.436652000     -2.237103000
1       -1.579162000     -1.663788000     -2.773413000
6       -3.796082000     -1.879783000     -2.449460000
1       -4.151103000     -2.530251000     -3.232548000
6       -4.529440000     -1.300744000     -1.429373000
1       -5.581651000     -1.351883000     -1.193832000
7       -3.205281000     -0.005450000      1.733088000
7       -1.861371000     -0.002319000      1.648606000
6       -1.388122000     -0.397472000      2.825751000
1       -0.322490000     -0.497836000      2.971507000
6       -2.446434000     -0.662173000      3.704911000
1       -2.387688000     -0.997185000      4.728253000
6       -3.584154000     -0.400082000      2.964114000
1       -4.631372000     -0.463578000      3.219031000
7       -3.662612000      1.810271000      0.058931000
7       -2.411264000      2.079543000     -0.361526000
6       -2.384796000      3.361177000     -0.723732000
1       -1.475300000      3.802341000     -1.106436000
6       -3.643269000      3.943010000     -0.536125000
1       -3.938037000      4.960613000     -0.736554000
6       -4.423827000      2.915093000     -0.038265000
1       -5.464023000      2.887325000      0.248959000
6        2.570282000      0.183496000     -0.017921000
6        1.707304000     -1.012043000     -0.040553000
6        0.784831000      1.840981000     -0.646066000
1        0.655641000      2.922830000     -0.602566000
6        0.138157000      1.209365000     -1.824912000
1        0.743195000      0.491480000     -2.374599000
1       -0.422754000      1.881609000     -2.472342000
6        2.177805000      1.456861000     -0.244563000
6        0.351608000     -1.040333000     -0.131879000
1        0.180852000      1.578196000      0.404071000
6        3.069772000      2.641894000     -0.106323000
6        4.006577000     -0.086250000      0.366085000
6        2.407824000     -2.338553000      0.058654000
6       -0.286235000     -2.387048000     -0.289993000
8        2.893744000      3.676709000     -0.714183000
8        4.331829000     -0.584420000      1.416256000
8        2.052381000     -3.266646000      0.745214000
8       -0.176934000     -3.047389000     -1.302751000
8        4.043360000      2.482953000      0.798693000
8        4.855871000      0.256362000     -0.606748000
8        3.482640000     -2.386807000     -0.746447000
8       -1.064153000     -2.727127000      0.735933000
6        4.975096000      3.558148000      0.893727000
1        4.464770000      4.486317000      1.159028000
1        5.677154000      3.268636000      1.674151000
1        5.493251000      3.697993000     -0.058142000
6        6.228694000      0.038578000     -0.298344000
1        6.522357000      0.627356000      0.574813000
1        6.410811000     -1.018128000     -0.087919000
1        6.784820000      0.354516000     -1.179862000
6        4.276087000     -3.564854000     -0.628465000
1        5.068947000     -3.461711000     -1.368639000
1        4.696404000     -3.635699000      0.378147000
1        3.676028000     -4.454075000     -0.830842000
6       -1.797490000     -3.937622000      0.569713000
1       -1.120687000     -4.771564000      0.372803000
1       -2.328489000     -4.085867000      1.508801000
1       -2.504559000     -3.839230000     -0.259032000
65
TS_E_ag'_F' E(RwB97XD) =  -1958.01311922 a.u.
45      -0.911745000      0.474480000     -0.220959000
5       -4.030884000      0.402650000      0.502192000
1       -5.204955000      0.370215000      0.763235000
7       -3.719968000     -0.537197000     -0.681643000
7       -2.465092000     -0.656615000     -1.167833000
6       -2.529018000     -1.433164000     -2.248663000
1       -1.626800000     -1.688680000     -2.782069000
6       -3.849998000     -1.838451000     -2.469289000
1       -4.221034000     -2.476637000     -3.255222000
6       -4.569930000     -1.240592000     -1.450778000
1       -5.623876000     -1.262128000     -1.217887000
7       -3.191979000     -0.023908000      1.716324000
7       -1.848125000     -0.042104000      1.635298000
6       -1.380737000     -0.460594000      2.807160000
1       -0.316797000     -0.575784000      2.951789000
6       -2.444270000     -0.721848000      3.679253000
1       -2.392305000     -1.072880000      4.697514000
6       -3.576867000     -0.430285000      2.940823000
1       -4.625231000     -0.479807000      3.193752000
7       -3.615971000      1.832851000      0.082277000
7       -2.353282000      2.094771000     -0.309326000
6       -2.310315000      3.379421000     -0.660049000
1       -1.390931000      3.820101000     -1.018463000
6       -3.567667000      3.969848000     -0.494943000
1       -3.849276000      4.991735000     -0.692356000
6       -4.366178000      2.944536000     -0.021584000
1       -5.412163000      2.922639000      0.244299000
6        2.569249000      0.166492000     -0.037526000
6        1.729164000     -1.041807000     -0.044581000
6        0.760997000      1.752123000     -0.783148000
1        0.551558000      2.812888000     -0.666442000
6        0.129374000      1.112152000     -1.906896000
1        0.665064000      0.317413000     -2.418741000
1       -0.503542000      1.726723000     -2.541516000
6        2.139345000      1.417834000     -0.312894000
6        0.372814000     -1.063685000     -0.098098000
1        0.120233000      1.400623000      0.548343000
6        2.979549000      2.638892000     -0.163190000
6        3.998716000     -0.057329000      0.392893000
6        2.439561000     -2.361621000      0.026847000
6       -0.284144000     -2.397987000     -0.280000000
8        2.783357000      3.658411000     -0.790266000
8        4.303017000     -0.540757000      1.456189000
8        2.074345000     -3.317831000      0.668613000
8       -0.200077000     -3.026006000     -1.315379000
8        3.928014000      2.527802000      0.774896000
8        4.869329000      0.301666000     -0.554799000
8        3.540248000     -2.369597000     -0.744803000
8       -1.048793000     -2.759928000      0.747543000
6        4.815840000      3.638209000      0.885007000
1        4.265320000      4.547173000      1.136437000
1        5.511669000      3.378237000      1.681244000
1        5.348080000      3.794791000     -0.056344000
6        6.236952000      0.118049000     -0.203707000
1        6.489908000      0.714243000      0.677061000
1        6.437636000     -0.933903000      0.013741000
1        6.812189000      0.446480000     -1.068245000
6        4.340886000     -3.544717000     -0.648769000
1        5.149088000     -3.410292000     -1.366952000
1        4.739561000     -3.646905000      0.363925000
1        3.753090000     -4.431387000     -0.894099000
6       -1.815774000     -3.944766000      0.548962000
1       -1.164385000     -4.789151000      0.314343000
1       -2.339484000     -4.111497000      1.489039000
1       -2.529582000     -3.797965000     -0.266785000
65
F' E(RwB97XD) =  -1958.01938045 a.u.
45      -0.850502000      0.439084000     -0.104062000
5       -4.027657000      0.481529000      0.349099000
1       -5.212073000      0.497677000      0.559802000
7       -3.709992000     -0.396988000     -0.871379000
7       -2.436844000     -0.584725000     -1.281781000
6       -2.486210000     -1.356441000     -2.366427000
1       -1.572063000     -1.669804000     -2.846417000
6       -3.813293000     -1.681883000     -2.669974000
1       -4.174237000     -2.294359000     -3.480787000
6       -4.555630000     -1.047667000     -1.691115000
1       -5.620476000     -1.009610000     -1.516815000
7       -3.273904000     -0.076022000      1.574024000
7       -1.928872000     -0.160801000      1.576036000
6       -1.552894000     -0.657755000      2.751919000
1       -0.506204000     -0.828226000      2.952199000
6       -2.679874000     -0.908275000      3.539561000
1       -2.710130000     -1.312453000      4.538670000
6       -3.749250000     -0.523338000      2.749451000
1       -4.812344000     -0.532383000      2.936665000
7       -3.514848000      1.912322000      0.079566000
7       -2.206293000      2.144770000     -0.150217000
6       -2.067798000      3.461718000     -0.305430000
1       -1.096285000      3.897359000     -0.485771000
6       -3.306364000      4.099565000     -0.182468000
1       -3.516992000      5.154099000     -0.261044000
6       -4.196982000      3.071367000      0.064976000
1       -5.263408000      3.078542000      0.232515000
6        2.551044000      0.139461000     -0.084390000
6        1.757579000     -1.097982000     -0.043128000
6        0.732375000      1.579175000     -1.083930000
1        0.446187000      2.623673000     -1.039674000
6        0.077455000      0.792584000     -2.026901000
1        0.514149000     -0.130880000     -2.392717000
1       -0.684320000      1.249083000     -2.650073000
6        2.070860000      1.336900000     -0.485880000
6        0.403197000     -1.133087000     -0.007019000
1        0.039973000      1.120044000      0.938412000
6        2.835033000      2.609756000     -0.333203000
6        3.949145000      0.018090000      0.461808000
6        2.503635000     -2.394822000     -0.034678000
6       -0.264670000     -2.458454000     -0.199650000
8        2.706618000      3.558371000     -1.076526000
8        4.199148000     -0.456582000      1.543580000
8        2.137755000     -3.412655000      0.505752000
8       -0.273714000     -3.022955000     -1.274262000
8        3.619417000      2.627701000      0.753003000
8        4.872549000      0.456281000     -0.401628000
8        3.649520000     -2.306935000     -0.733578000
8       -0.929095000     -2.889720000      0.870484000
6        4.444816000      3.781054000      0.895567000
1        3.840757000      4.690653000      0.892653000
1        4.954051000      3.660014000      1.850500000
1        5.169090000      3.832408000      0.078465000
6        6.211369000      0.388270000      0.078224000
1        6.328880000      1.003502000      0.974219000
1        6.477901000     -0.642813000      0.323004000
1        6.837255000      0.763958000     -0.730176000
6        4.483206000     -3.461435000     -0.681948000
1        5.367208000     -3.213116000     -1.268420000
1        4.757272000     -3.682812000      0.352378000
1        3.970342000     -4.325801000     -1.108803000
6       -1.667536000     -4.094524000      0.682126000
1       -0.995682000     -4.914597000      0.419966000
1       -2.156726000     -4.287107000      1.635899000
1       -2.408850000     -3.965088000     -0.110637000
65
TS_F'_14' E(RwB97XD) =  -1957.99260466 a.u.
45      -0.879836000      0.286973000     -0.168548000
5       -4.118772000      0.446231000      0.020785000
1       -5.315144000      0.502740000      0.139103000
7       -3.732761000     -0.428030000     -1.175447000
7       -2.433152000     -0.634119000     -1.464888000
6       -2.387363000     -1.497950000     -2.476349000
1       -1.434164000     -1.838769000     -2.850998000
6       -3.684568000     -1.858650000     -2.861615000
1       -3.976919000     -2.539278000     -3.645301000
6       -4.507787000     -1.155190000     -2.001883000
1       -5.583275000     -1.118280000     -1.914282000
7       -3.490458000     -0.151251000      1.303634000
7       -2.153326000     -0.283722000      1.444534000
6       -1.924061000     -0.685673000      2.695913000
1       -0.914150000     -0.867902000      3.027394000
6       -3.131828000     -0.830369000      3.382218000
1       -3.278281000     -1.142673000      4.403799000
6       -4.097832000     -0.475126000      2.457341000
1       -5.173092000     -0.423694000      2.537433000
7       -3.531688000      1.860385000     -0.151970000
7       -2.196630000      2.051286000     -0.195601000
6       -1.995126000      3.370610000     -0.195312000
1       -0.994954000      3.778718000     -0.200451000
6       -3.217363000      4.050127000     -0.160046000
1       -3.380501000      5.116005000     -0.152251000
6       -4.166617000      3.046243000     -0.127226000
1       -5.244466000      3.087088000     -0.082294000
6        2.593010000      0.215945000     -0.181712000
6        1.891862000     -1.052983000     -0.127183000
6        0.657079000      1.530147000     -1.067603000
1        0.294814000      2.549319000     -1.082372000
6        0.119166000      0.649070000     -2.012373000
1        0.663787000     -0.231253000     -2.338607000
1       -0.627265000      1.028738000     -2.702212000
6        1.960526000      1.401468000     -0.413962000
6        0.545040000     -1.142217000      0.129377000
1        0.268212000      0.026089000      0.946032000
6        2.522927000      2.720618000      0.005868000
6        4.037875000      0.176578000      0.237604000
6        2.694752000     -2.312520000     -0.196594000
6       -0.064914000     -2.499170000      0.302937000
8        2.146309000      3.786230000     -0.434517000
8        4.446455000     -0.405955000      1.213828000
8        2.447167000     -3.341758000      0.386563000
8       -0.407913000     -3.183508000     -0.633916000
8        3.434338000      2.617809000      0.981651000
8        4.819445000      0.828757000     -0.631194000
8        3.729194000     -2.171413000     -1.041902000
8       -0.254124000     -2.817737000      1.583246000
6        4.041187000      3.841368000      1.389439000
1        3.288626000      4.534090000      1.771977000
1        4.746742000      3.570433000      2.173383000
1        4.559092000      4.310041000      0.549055000
6        6.194281000      0.889139000     -0.266587000
1        6.313246000      1.415669000      0.684207000
1        6.612398000     -0.115192000     -0.165089000
1        6.691279000      1.431301000     -1.069966000
6        4.634540000     -3.272171000     -1.082971000
1        5.376639000     -3.015126000     -1.837538000
1        5.109010000     -3.402769000     -0.107236000
1        4.111100000     -4.191312000     -1.353539000
6       -0.875979000     -4.082238000      1.806563000
1       -0.230943000     -4.883226000      1.439699000
1       -1.007112000     -4.160074000      2.884920000
1       -1.841906000     -4.129204000      1.298892000
65
14' "14-DMAD" E(RwB97XD) =  -1958.06280247 a.u.
45       0.662555000     -0.037388000     -0.433707000
5        3.652690000     -0.188679000      0.696253000
1        4.769523000     -0.229311000      1.141226000
7        3.399184000      1.158371000     -0.004608000
7        2.225510000      1.379255000     -0.626178000
6        2.346906000      2.508212000     -1.321881000
1        1.508863000      2.883897000     -1.891467000
6        3.627306000      3.043490000     -1.142431000
1        4.030687000      3.948813000     -1.567249000
6        4.262219000      2.146487000     -0.302259000
1        5.263576000      2.133609000      0.100674000
7        2.620015000     -0.395315000      1.822025000
7        1.306991000     -0.434604000      1.530449000
6        0.652464000     -0.751992000      2.647104000
1       -0.423879000     -0.849666000      2.631364000
6        1.563424000     -0.925086000      3.694740000
1        1.350246000     -1.178990000      4.720709000
6        2.801062000     -0.691269000      3.121502000
1        3.794780000     -0.716131000      3.542320000
7        3.443442000     -1.310014000     -0.342204000
7        2.255071000     -1.489751000     -0.964396000
6        2.382738000     -2.577435000     -1.724399000
1        1.544313000     -2.960157000     -2.284020000
6        3.670428000     -3.111129000     -1.606709000
1        4.070170000     -3.985513000     -2.094839000
6        4.307581000     -2.271929000     -0.713992000
1        5.308507000     -2.288794000     -0.309683000
6       -2.285421000     -0.410262000     -0.128558000
6       -2.080312000      0.868794000      0.210033000
6       -0.561241000     -0.948569000     -1.903482000
1       -0.078844000     -1.783832000     -2.398652000
6       -0.328942000      0.356050000     -2.354373000
1       -1.007672000      1.178959000     -2.151813000
1        0.302790000      0.471730000     -3.230206000
6       -1.129304000     -1.216447000     -0.612547000
6       -0.671612000      1.335519000      0.404411000
1       -0.444425000      1.285431000      1.472119000
6       -1.005337000     -2.624615000     -0.139215000
6       -3.635868000     -1.039867000     -0.083854000
6       -3.176882000      1.838917000      0.522824000
6       -0.469094000      2.750029000     -0.030067000
8       -0.458061000     -3.527278000     -0.733644000
8       -4.536109000     -0.719019000      0.656356000
8       -3.171274000      2.537887000      1.509932000
8       -0.930728000      3.253492000     -1.037951000
8       -1.548731000     -2.770090000      1.081557000
8       -3.726231000     -2.050133000     -0.965903000
8       -4.107912000      1.883046000     -0.431215000
8        0.305250000      3.429716000      0.828757000
6       -1.419774000     -4.067926000      1.657389000
1       -0.366616000     -4.301480000      1.830651000
1       -1.961366000     -4.026916000      2.601341000
1       -1.849244000     -4.825537000      0.998397000
6       -4.961729000     -2.760163000     -0.951365000
1       -5.134572000     -3.205953000      0.031303000
1       -5.791689000     -2.090132000     -1.186373000
1       -4.867415000     -3.533951000     -1.711822000
6       -5.221746000      2.726807000     -0.148449000
1       -5.852601000      2.690848000     -1.035490000
1       -5.763719000      2.349744000      0.722026000
1       -4.890327000      3.748942000      0.046617000
6        0.538865000      4.795712000      0.503622000
1       -0.407458000      5.329606000      0.393452000
1        1.114865000      5.201905000      1.333750000
1        1.107547000      4.882209000     -0.425785000
75
TS_D' DMAD_J' E(RwB97XD) =  -2412.55157675
Rh      -0.773349000     -0.031752000     -0.162914000
B       -3.326581000     -0.995778000     -1.791176000
N       -2.670111000      0.736128000     -0.040562000
N       -3.610364000      0.216149000     -0.862243000
N       -1.035272000     -0.158072000     -2.284309000
N       -2.211032000     -0.606463000     -2.767136000
N       -1.788353000     -1.957521000     -0.080098000
N       -2.846999000     -2.152231000     -0.891184000
O       -0.601049000      3.264168000      1.702180000
O       -0.818112000      3.568587000     -0.520870000
O        2.064344000      3.896380000      0.000588000
O        3.715182000      2.475184000     -0.554358000
O        2.985695000      0.493330000     -2.735860000
O        4.148201000     -0.537523000     -1.102722000
O        2.023826000     -2.350327000     -1.701175000
O        1.361715000     -3.188988000      0.272544000
C       -3.252204000      1.681268000      0.696708000
H       -2.683818000      2.211561000      1.444153000
C       -4.599374000      1.791008000      0.343924000
H       -5.334295000      2.463640000      0.756317000
C       -4.780407000      0.839536000     -0.643262000
H       -5.657489000      0.553826000     -1.203693000
C       -0.252541000      0.118074000     -3.324743000
H        0.753766000      0.486219000     -3.175739000
C       -0.935237000     -0.158205000     -4.516765000
H       -0.570123000     -0.040241000     -5.524492000
C       -2.176076000     -0.613965000     -4.112802000
H       -3.035352000     -0.941123000     -4.678717000
C       -1.688295000     -3.025597000      0.708510000
H       -0.915552000     -3.069352000      1.462971000
C       -2.695096000     -3.947752000      0.392751000
H       -2.878828000     -4.906884000      0.850317000
C       -3.412019000     -3.344284000     -0.625107000
H       -4.282582000     -3.671305000     -1.173626000
C        0.242868000      1.625125000      0.169688000
C        1.579117000      1.571562000     -0.221708000
C        2.012084000      0.275623000     -0.559475000
C        1.412699000     -0.848174000      0.060990000
C       -0.398691000      2.914216000      0.560745000
C       -1.448233000      4.823262000     -0.266823000
H       -2.394263000      4.672255000      0.259672000
H       -1.627200000      5.264384000     -1.245697000
H       -0.793630000      5.460537000      0.330610000
C        2.445576000      2.774637000     -0.247615000
C        4.606094000      3.585441000     -0.643222000
H        4.262559000      4.293206000     -1.400737000
H        5.570993000      3.164584000     -0.921542000
H        4.673809000      4.096861000      0.319296000
C        3.089162000      0.088721000     -1.603539000
C        5.171538000     -0.835743000     -2.052397000
H        4.780768000     -1.514224000     -2.814051000
H        5.969998000     -1.312238000     -1.485942000
H        5.530294000      0.078645000     -2.529754000
C        1.661927000     -2.185387000     -0.557464000
C        1.378490000     -4.495746000     -0.300309000
H        0.615501000     -4.568938000     -1.078492000
H        1.150877000     -5.176769000      0.518196000
H        2.358154000     -4.714640000     -0.728970000
H       -4.329056000     -1.302070000     -2.381579000
C        0.957966000     -0.757203000      1.473052000
C       -0.006586000      0.145313000      1.730823000
C       -0.412900000      0.572077000      3.084655000
C        1.514729000     -1.708478000      2.493245000
O        0.850508000     -2.324620000      3.290892000
O        0.366664000      0.761317000      3.990032000
O       -1.736022000      0.741571000      3.181570000
O        2.844939000     -1.776088000      2.397780000
C        3.471365000     -2.685269000      3.301189000
H        3.127017000     -3.704658000      3.109023000
H        4.540112000     -2.598928000      3.112410000
H        3.240297000     -2.419660000      4.334802000
C       -2.188540000      1.254445000      4.432589000
H       -3.267046000      1.367304000      4.328549000
H       -1.951482000      0.560110000      5.241587000
H       -1.716521000      2.218714000      4.634258000
75
J' E(RwB97XD) =  -2412.57766352
Rh      -0.715187000     -0.066159000      0.108168000
B       -3.408375000     -0.272478000      1.741954000
N       -2.551137000     -0.423597000     -0.639281000
N       -3.594697000     -0.486350000      0.215328000
N       -1.191721000     -1.429549000      1.721198000
N       -2.427154000     -1.329796000      2.257626000
N       -1.665608000      1.465641000      1.295556000
N       -2.805276000      1.135197000      1.933864000
O       -0.604810000     -2.285656000     -3.023181000
O       -0.967172000     -3.454518000     -1.129353000
O        2.167066000     -3.446122000     -1.880037000
O        3.760704000     -2.172651000     -0.922472000
O        2.545156000     -2.042901000      2.044341000
O        3.960370000     -0.364615000      1.554584000
O        1.923723000      1.173004000      2.667203000
O        1.790943000      2.959609000      1.314761000
C       -3.011225000     -0.603183000     -1.879410000
H       -2.333491000     -0.587045000     -2.721311000
C       -4.394420000     -0.794040000     -1.830073000
H       -5.060576000     -0.967703000     -2.659803000
C       -4.717579000     -0.710312000     -0.486721000
H       -5.665352000     -0.794111000      0.022819000
C       -0.573268000     -2.438770000      2.328178000
H        0.445955000     -2.683428000      2.065761000
C       -1.420821000     -3.009022000      3.286770000
H       -1.206971000     -3.835427000      3.945600000
C       -2.587759000     -2.273811000      3.203892000
H       -3.519147000     -2.350354000      3.744619000
C       -1.445222000      2.759684000      1.515174000
H       -0.590780000      3.240266000      1.061779000
C       -2.454848000      3.284423000      2.330393000
H       -2.559242000      4.296631000      2.687523000
C       -3.300785000      2.214881000      2.564874000
H       -4.219465000      2.144051000      3.127409000
C        0.226876000     -1.466957000     -0.946567000
C        1.552197000     -1.459972000     -0.704036000
C        1.968733000     -0.475720000      0.311723000
C        1.586914000      0.842976000      0.307550000
C       -0.452539000     -2.443239000     -1.835001000
C       -1.708197000     -4.406003000     -1.892452000
H       -2.562263000     -3.923163000     -2.374113000
H       -2.046086000     -5.154218000     -1.177397000
H       -1.071894000     -4.860392000     -2.654646000
C        2.488474000     -2.472921000     -1.238607000
C        4.737692000     -3.119182000     -1.349638000
H        4.574692000     -4.083255000     -0.861852000
H        5.700150000     -2.700782000     -1.058645000
H        4.688206000     -3.256276000     -2.431781000
C        2.826039000     -1.043649000      1.426844000
C        4.817331000     -0.818256000      2.601734000
H        4.330587000     -0.670040000      3.568341000
H        5.718750000     -0.212107000      2.528700000
H        5.050967000     -1.877060000      2.471685000
C        1.803654000      1.644663000      1.559252000
C        1.899783000      3.794416000      2.468167000
H        1.071498000      3.600353000      3.154273000
H        1.858834000      4.815839000      2.093103000
H        2.843944000      3.611192000      2.984808000
H       -4.470148000     -0.359333000      2.300054000
C        1.100246000      1.566268000     -0.919817000
C       -0.152580000      1.268457000     -1.259661000
C       -0.937892000      1.809799000     -2.388958000
C        1.972896000      2.518807000     -1.639867000
O        1.589839000      3.293965000     -2.486814000
O       -0.989276000      1.317695000     -3.491822000
O       -1.668198000      2.862629000     -1.998677000
O        3.253207000      2.406801000     -1.250794000
C        4.162556000      3.294468000     -1.893716000
H        3.877662000      4.334148000     -1.714463000
H        5.138362000      3.086296000     -1.456994000
H        4.179171000      3.114904000     -2.971172000
C       -2.518413000      3.410876000     -3.004910000
H       -3.024225000      4.252874000     -2.534833000
H       -1.929539000      3.745695000     -3.861435000
H       -3.244637000      2.665179000     -3.338015000






75
[TpRh(C6R6)] E(RwB97XD) =  -2412.62531929
Rh       0.717122000      0.067321000     -0.085589000
B        3.223560000      0.218274000     -2.086213000
N        2.537166000     -1.050620000     -0.010821000
N        3.437594000     -0.857404000     -1.000092000
N        0.784766000     -0.257102000     -2.198488000
N        1.948427000     -0.121804000     -2.862651000
N        2.078771000      1.710780000     -0.420027000
N        3.037144000      1.566543000     -1.360389000
O        0.327775000     -3.277013000      1.787026000
O        0.036243000     -3.389582000     -0.440740000
O       -2.651439000     -3.435250000      0.456533000
O       -4.024549000     -2.108512000     -0.718974000
O       -3.581496000      0.144958000     -2.402312000
O       -4.115175000      1.342268000     -0.567860000
O       -1.691066000      2.554020000     -1.767876000
O       -0.653982000      3.326536000      0.066881000
C        3.023730000     -2.002676000      0.785926000
H        2.463802000     -2.319127000      1.650696000
C        4.260926000     -2.443175000      0.305414000
H        4.901734000     -3.199280000      0.730430000
C        4.483560000     -1.683425000     -0.827953000
H        5.307968000     -1.665316000     -1.524615000
C       -0.162208000     -0.521861000     -3.097636000
H       -1.193380000     -0.649577000     -2.801155000
C        0.401758000     -0.566784000     -4.377665000
H       -0.103704000     -0.755434000     -5.311140000
C        1.744964000     -0.306410000     -4.179144000
H        2.568282000     -0.237932000     -4.874152000
C        2.295920000      2.874803000      0.190396000
H        1.662456000      3.175988000      1.009511000
C        3.404587000      3.514384000     -0.375829000
H        3.828884000      4.467474000     -0.102613000
C        3.847060000      2.639963000     -1.351458000
H        4.679895000      2.697369000     -2.036004000
C       -0.615699000     -1.410173000      0.608656000
C       -1.924702000     -1.237977000     -0.090348000
C       -2.185365000      0.026056000     -0.464493000
C       -1.177282000      1.026018000     -0.013428000
C       -0.061509000     -2.790402000      0.746703000
C        0.536166000     -4.723384000     -0.407614000
H        1.555604000     -4.736687000     -0.014159000
H        0.522866000     -5.067527000     -1.440552000
H       -0.104524000     -5.350524000      0.216286000
C       -2.877350000     -2.378576000     -0.092788000
C       -4.985204000     -3.162121000     -0.723369000
H       -4.573056000     -4.053605000     -1.200992000
H       -5.832861000     -2.780919000     -1.290344000
H       -5.283289000     -3.411994000      0.297560000
C       -3.367626000      0.481461000     -1.264791000
C       -5.155166000      1.972391000     -1.315871000
H       -4.726106000      2.512176000     -2.162987000
H       -5.640973000      2.659699000     -0.624863000
H       -5.868179000      1.231192000     -1.683585000
C       -1.224578000      2.361264000     -0.667542000
C       -0.491173000      4.584111000     -0.586709000
H        0.227800000      4.489389000     -1.403929000
H       -0.106915000      5.263392000      0.173321000
H       -1.445108000      4.940871000     -0.978598000
H        4.173399000      0.264705000     -2.823432000
C       -0.653047000      0.864044000      1.342450000
C       -0.334060000     -0.463535000      1.689790000
C        0.103964000     -0.811400000      3.085098000
C       -0.500243000      1.959408000      2.357614000
O        0.531845000      2.272043000      2.902311000
O       -0.698014000     -0.902407000      3.982018000
O        1.417463000     -0.947585000      3.214333000
O       -1.691853000      2.486600000      2.626097000
C       -1.692360000      3.526853000      3.603991000
H       -1.125340000      4.386425000      3.238265000
H       -2.737970000      3.791440000      3.749513000
H       -1.249863000      3.173432000      4.537277000
C        1.862741000     -1.343202000      4.512570000
H        2.945265000     -1.427964000      4.433081000
H        1.588186000     -0.590715000      5.254058000
H        1.416920000     -2.303043000      4.781689000
49
TS_k2A'coupling E(RwB97XD) =  -1424.73886093
C        2.099529000      2.121050000     -1.645346000
C        3.402053000      2.556165000     -1.371748000
C        3.826823000      1.753812000     -0.325850000
C       -0.425153000      0.789625000      2.606693000
C        0.348211000      0.881541000      3.773450000
C        1.621809000      0.514124000      3.376063000
C        2.472357000     -3.159228000     -0.932261000
C        1.601060000     -3.592293000      0.097064000
C        1.444224000     -2.483089000      0.887854000
C       -0.944668000     -1.687759000     -1.734096000
C        0.014377000     -0.860817000     -2.442105000
B        2.698394000     -0.183771000      1.067596000
N        1.776284000      1.132957000     -0.814542000
N        2.831627000      0.910248000     -0.007721000
N        0.334230000      0.394436000      1.589616000
N        1.587410000      0.226360000      2.061437000
N        2.821925000     -1.894542000     -0.784585000
N        2.161916000     -1.454486000      0.326744000
Rh       0.152409000     -0.123148000     -0.532240000
H        1.384254000      2.461603000     -2.379309000
H        3.954878000      3.336815000     -1.869442000
H        4.764971000      1.716343000      0.206456000
H       -1.474195000      0.994352000      2.444702000
H        0.025763000      1.173662000      4.760442000
H        2.546662000      0.436220000      3.927637000
H        2.853313000     -3.724571000     -1.772482000
H        1.156054000     -4.565940000      0.233152000
H        0.881274000     -2.329093000      1.796614000
H       -0.573796000     -2.575715000     -1.224657000
H       -1.925849000     -1.853069000     -2.170236000
H       -0.371519000     -0.191829000     -3.209233000
H        0.980694000     -1.304501000     -2.673652000
H        3.742285000     -0.347421000      1.644513000
C       -1.575247000      0.766417000     -0.694333000
C       -1.975529000     -0.467471000     -0.544799000
C       -2.014426000      2.164703000     -0.774665000
C       -3.212706000     -1.090661000     -0.062160000
O       -1.915817000      2.835553000     -1.775115000
O       -4.242820000     -0.488565000      0.138959000
O       -2.485529000      2.601070000      0.395866000
O       -3.063329000     -2.409921000      0.142803000
C       -2.902656000      3.969209000      0.412748000
H       -3.269481000      4.149694000      1.421477000
H       -2.061170000      4.627274000      0.184746000
H       -3.695514000      4.134011000     -0.319641000
C       -4.226023000     -3.079045000      0.630416000
H       -5.040094000     -3.009261000     -0.094942000
H       -3.931335000     -4.117295000      0.774528000
H       -4.555576000     -2.638388000      1.573838000
65
TS_k2A' DMAD_DMAD-DMAD-coupling E(RwB97XD) =  -1957.86500625
C       -0.352434000      1.097371000     -2.899807000
C       -1.361236000      1.421851000     -3.810632000
C       -2.464787000      0.723895000     -3.360199000
C       -1.309415000     -3.128346000      0.611991000
C       -2.580910000     -3.704499000      0.610611000
C       -3.352714000     -2.826012000     -0.124441000
C       -3.418701000      2.511123000      0.691740000
C       -4.528003000      1.842731000      1.239227000
C       -4.515896000      0.615930000      0.605884000
B       -3.124549000     -0.533415000     -1.243572000
N       -0.825002000      0.257458000     -1.978289000
N       -2.120204000      0.023774000     -2.262908000
N       -1.328338000     -1.983447000     -0.070750000
N       -2.581872000     -1.797293000     -0.528239000
N       -2.781168000      1.754495000     -0.198181000
N       -3.467015000      0.592406000     -0.244085000
Rh       0.315556000     -0.712498000     -0.472411000
H        0.679059000      1.418816000     -2.853186000
H       -1.294957000      2.072733000     -4.667613000
H       -3.479189000      0.685172000     -3.726785000
H       -0.384856000     -3.495793000      1.032412000
H       -2.886530000     -4.629844000      1.071665000
H       -4.397303000     -2.855208000     -0.394804000
H       -3.049044000      3.504683000      0.907217000
H       -5.238036000      2.200606000      1.969433000
H       -5.180920000     -0.231082000      0.692723000
H       -4.125781000     -0.877884000     -1.827587000
C       -0.118219000      0.682802000      0.874488000
C        0.949528000      1.158724000      0.323999000
C       -1.067830000      0.794887000      1.992439000
O       -1.798868000     -0.097314000      2.349403000
O       -0.933825000      1.968521000      2.617804000
C        1.576340000      2.414269000     -0.110683000
O        2.200190000      2.542783000     -1.142983000
O        1.360361000      3.383814000      0.771336000
C       -1.798751000      2.144497000      3.741233000
H       -1.598035000      3.149303000      4.109973000
H       -2.840490000      2.043418000      3.429279000
H       -1.578954000      1.402065000      4.512466000
C        1.917210000      4.654879000      0.426789000
H        1.475467000      5.025787000     -0.500566000
H        1.671247000      5.313918000      1.257199000
H        2.999424000      4.573931000      0.304812000
C        2.298769000     -0.329792000      0.208069000
C        1.806336000     -1.401475000      0.735528000
C        1.498049000     -1.662928000     -2.473148000
H        1.175628000     -1.004956000     -3.272175000
H        2.537484000     -1.591299000     -2.175671000
C        0.679388000     -2.620591000     -1.981796000
H       -0.321452000     -2.753351000     -2.380001000
H        1.035023000     -3.358003000     -1.267490000
C        3.610491000      0.287973000     -0.094414000
C        2.138047000     -2.606151000      1.494883000
O        4.284935000      0.833930000      0.748321000
O        2.004494000     -3.715899000      1.025911000
O        3.954979000      0.145706000     -1.370786000
O        2.568243000     -2.450513000      2.750566000
C        5.137961000      0.847910000     -1.764573000
H        4.990000000      1.918820000     -1.612565000
H        5.998792000      0.507032000     -1.186362000
H        5.271291000      0.626415000     -2.821684000
C        2.669426000     -1.134399000      3.306047000
H        2.947829000     -1.285288000      4.347862000
H        3.433489000     -0.544452000      2.794107000
H        1.708750000     -0.613898000      3.254848000
65
TS_k2A' DMAD_DMAD-C2H4-coupling E(RwB97XD) =  -1957.85090474
C       -0.303554000      2.294206000     -2.282316000
C       -1.306699000      2.901210000     -3.042069000
C       -2.372798000      2.027635000     -2.955627000
C       -1.054299000     -3.026704000     -0.795372000
C       -2.240642000     -3.645288000     -1.191834000
C       -3.048184000     -2.599673000     -1.595457000
C       -3.660716000      1.743556000      1.478681000
C       -4.710109000      0.812208000      1.580755000
C       -4.575733000      0.041008000      0.444297000
B       -3.007554000     -0.036078000     -1.604208000
N       -0.742265000      1.137197000     -1.783342000
N       -2.012139000      0.971665000     -2.203100000
N       -1.154099000     -1.706444000     -0.947150000
N       -2.374472000     -1.442633000     -1.445095000
N       -2.945993000      1.555748000      0.372208000
N       -3.517425000      0.506358000     -0.255110000
Rh       0.407358000     -0.314675000     -0.732075000
H        0.695518000      2.635683000     -2.051115000
H       -1.261088000      3.841040000     -3.568475000
H       -3.371758000      2.085032000     -3.359951000
H       -0.146118000     -3.462635000     -0.408108000
H       -2.472634000     -4.698074000     -1.182824000
H       -4.056154000     -2.589151000     -1.981315000
H       -3.390067000      2.538792000      2.160100000
H       -5.459501000      0.724462000      2.352900000
H       -5.150607000     -0.801579000      0.088541000
H       -3.932891000     -0.167048000     -2.372300000
C       -0.395967000      0.276219000      1.244394000
C        0.404449000      1.160289000      0.908850000
C       -1.358854000     -0.430087000      2.106957000
O       -2.026502000     -1.377627000      1.784227000
O       -1.375414000      0.149889000      3.308517000
C        1.148332000      2.411928000      0.932621000
O        1.936338000      2.774825000      0.085357000
O        0.842591000      3.111040000      2.024819000
C       -2.311915000     -0.423050000      4.222963000
H       -2.200234000      0.141645000      5.147226000
H       -3.324257000     -0.323344000      3.823864000
H       -2.086931000     -1.478951000      4.387429000
C        1.504202000      4.371549000      2.146569000
H        1.118573000      4.813653000      3.063265000
H        2.585374000      4.230323000      2.214345000
H        1.276958000      5.006971000      1.287820000
C        2.557227000     -0.493993000     -0.251711000
C        1.805924000     -1.412951000      0.264184000
C        2.139014000     -0.124694000     -2.235724000
H        2.084957000      0.930722000     -2.479744000
H        3.152949000     -0.502732000     -2.291459000
C        1.063989000     -0.999155000     -2.596741000
H        0.321921000     -0.649930000     -3.308531000
H        1.267594000     -2.066948000     -2.635258000
C        3.863680000      0.093257000      0.088146000
C        1.786781000     -2.363674000      1.386097000
O        4.500477000     -0.272780000      1.052555000
O        1.084512000     -2.182297000      2.349431000
O        4.270566000      1.027253000     -0.771744000
O        2.533815000     -3.473116000      1.288616000
C        5.492687000      1.680922000     -0.428882000
H        6.313525000      0.962028000     -0.381767000
H        5.664140000      2.413016000     -1.215828000
H        5.393863000      2.176780000      0.538841000
C        3.496696000     -3.583558000      0.242520000
H        3.949505000     -4.566297000      0.366892000
H        3.025636000     -3.521736000     -0.743710000
H        4.260989000     -2.808657000      0.342664000





