2
OH-
H        0.000000000      0.000000000     -0.865142000
O        0.000000000      0.000000000      0.108143000
5
OH-(H2O)
H       -1.592450000     -0.546137000      0.578542000
O       -1.256580000      0.087562000     -0.073240000
O        1.251310000     -0.098113000     -0.050516000
H        1.471114000      0.680323000      0.476785000
H        0.163497000     -0.049784000     -0.065283000
8
OH-(H2O)2
H        0.002308000      1.570690000      0.614586000
O        0.003805000      0.893803000     -0.076865000
O       -2.236874000     -0.408988000     -0.039455000
H       -1.918201000     -1.253046000      0.303026000
H       -1.365282000      0.146310000     -0.058519000
O        2.162865000     -0.511135000      0.095472000
H        1.288937000      0.049196000      0.069283000
H        2.553871000     -0.302593000     -0.761589000
11
OH-(H2O)3
O       -0.103007000     -0.399081000      0.970193000
H       -0.137333000     -0.502740000      1.929462000
O        2.050891000     -1.040146000     -0.448758000
H        1.255029000     -0.917191000      0.154069000
H        2.148561000     -0.139404000     -0.786781000
O       -2.311180000     -0.500246000     -0.430016000
H       -1.499769000     -0.469787000      0.183747000
H       -2.015226000     -1.113181000     -1.114323000
O        0.411067000      1.948149000     -0.105818000
H       -0.380883000      1.982356000     -0.658398000
H        0.247454000      1.090539000      0.407407000
14
OH-(H2O)4
O        0.000004000      0.000003000      1.228908000
H        0.000007000      0.000005000      2.194441000
O       -1.649009000      1.480360000     -0.324150000
H       -1.089652000      1.050230000      0.380016000
H       -1.956562000      0.689828000     -0.793198000
O        1.649001000     -1.480373000     -0.324150000
H        1.089656000     -1.050227000      0.380016000
H        1.956567000     -0.689851000     -0.793208000
O       -1.480376000     -1.648988000     -0.324155000
H       -0.689855000     -1.956555000     -0.793213000
H       -1.050229000     -1.089647000      0.380013000
O        1.480376000      1.648997000     -0.324160000
H        0.689854000      1.956559000     -0.793219000
H        1.050232000      1.089655000      0.380009000
8
CH3CH2Cl
C        0.483610000      0.664406000      0.000001000
C        1.607846000     -0.360825000      0.000001000
H        0.505176000      1.298686000      0.896086000
H        0.505185000      1.298677000     -0.896090000
H        1.551420000     -0.999281000     -0.893435000
H        2.578451000      0.162323000     -0.000011000
H        1.551439000     -0.999282000      0.893437000
Cl      -1.131789000     -0.151918000      0.000000000
8
CH3CH2Br
C        1.015487000      0.693493000      0.000001000
C        2.069583000     -0.403278000      0.000001000
H        1.070856000      1.324145000      0.896779000
H        1.070860000      1.324140000     -0.896782000
H        1.973437000     -1.037998000     -0.892866000
H        3.072664000      0.055405000     -0.000018000
H        1.973464000     -1.037984000      0.892880000
Br      -0.790620000     -0.067686000      0.000000000
8
CH3CH2I
C        1.390869000      0.704292000      0.000000000
C        2.404850000     -0.432957000      0.000000000
H        1.469804000      1.334225000      0.896396000
H        1.469807000      1.334220000     -0.896398000
H        2.287905000     -1.065690000     -0.892082000
H        3.425413000     -0.013120000     -0.000025000
H        2.287939000     -1.065667000      0.892104000
I       -0.636135000     -0.040603000      0.000000000
9
CH3CH2OH
C       -0.079251000      0.557643000      0.000004000
C        1.222081000     -0.227061000     -0.000004000
H       -0.139545000      1.202802000      0.895100000
H       -0.139550000      1.202804000     -0.895090000
H        1.280975000     -0.866582000     -0.893356000
H        2.082196000      0.460967000      0.000009000
H        1.280973000     -0.866607000      0.893330000
O       -1.153976000     -0.400174000      0.000008000
H       -1.990221000      0.084515000     -0.000059000
6
CH2CH2
C       -0.674661000      0.000000000      0.000003000
C        0.674661000      0.000000000     -0.000003000
H       -1.242902000     -0.933809000     -0.000011000
H       -1.242902000      0.933810000      0.000023000
H        1.242902000      0.933809000      0.000010000
H        1.242902000     -0.933810000     -0.000024000
3
H2O
O        0.000000000      0.000000000      0.119083000
H        0.000000000      0.760510000     -0.476331000
H        0.000000000     -0.760510000     -0.476331000
10
n0-Cl-a,b,c,dRC
C        0.007307000     -0.193512000      0.000203000
C        0.487513000      1.240335000     -0.000042000
H        0.332645000     -0.739603000     -0.889605000
H        0.332391000     -0.738960000      0.890474000
H        0.132852000      1.776249000      0.895572000
H        1.591542000      1.154242000      0.000832000
H        0.134222000      1.775417000     -0.896680000
Cl      -1.851241000     -0.277755000     -0.000064000
O        2.793296000     -0.477521000      0.000032000
H        3.632153000     -0.966274000     -0.000722000
10
n0-Cl-aTS
C        0.559804000      1.289079000      0.000018000
C        0.315329000     -0.200148000     -0.000438000
H        0.104772000      1.749676000     -0.890159000
H        0.106937000      1.748685000      0.891802000
H        1.647717000      1.448910000     -0.001176000
H        0.428284000     -0.751729000      0.924548000
H        0.427753000     -0.751462000     -0.925723000
Cl      -1.814555000     -0.263117000      0.000103000
O        2.517648000     -0.506459000      0.000135000
H        2.739993000     -1.453006000      0.000397000
10
n0-Cl-bTS
C       -0.573908000     -0.445774000      0.665178000
C       -1.597820000     -0.827930000     -0.372566000
H       -0.053514000     -1.339299000      1.042996000
H       -0.916087000      0.182357000      1.490222000
H       -2.362126000     -0.049710000     -0.479090000
H       -1.102854000     -0.957715000     -1.347750000
H       -2.054517000     -1.804211000     -0.098942000
Cl       1.520295000     -0.167083000     -0.112264000
O       -0.805715000      1.576283000     -0.037058000
H        0.120165000      1.840951000     -0.158156000
10
n0-Cl-cTS
C       -0.730408000      0.781766000      0.028397000
C        0.143567000     -0.394635000      0.016733000
H       -0.610914000      1.398202000      0.934069000
H      -0.624184000      1.402093000     -0.877420000
H       -1.947951000      0.260454000      0.031527000
H        0.049420000     -1.015377000     -0.883222000
H        0.077713000     -1.011928000      0.921526000
Cl       2.085947000     -0.050389000     -0.015935000
O       -3.159697000     -0.306766000      0.077154000
H       -3.606567000     -0.045490000     -0.743590000
10
n0-Cl-dTS
C       -0.736105000      1.255783000     -0.273903000
C        0.615986000      1.032590000      0.314162000
H       -1.261043000      2.022654000      0.327705000
H       -0.676574000      1.582599000     -1.328072000
H       -1.548408000      0.143226000     -0.109854000
H        1.459555000      1.645625000     -0.044730000
H        0.602936000      1.034212000      1.414306000
O       -2.301785000     -0.838419000      0.103362000
H       -1.673504000     -1.576453000      0.058329000
Cl       1.307766000     -0.698515000     -0.081537000
10
n0-Cl-aPC
C       -1.021396000      1.259541000      0.000005000
C       -1.093430000     -0.254259000     -0.000567000
H        0.042869000      1.540636000     -0.000297000
H       -1.517160000      1.671663000     -0.894575000
H       -1.516043000      1.670613000      0.895715000
H       -0.581602000     -0.658624000     -0.887144000
H       -0.579954000     -0.659135000      0.884787000
Cl       2.317064000     -0.167967000      0.000079000
O       -2.503635000     -0.641735000      0.000442000
H       -2.520166000     -1.607532000      0.000012000
10
n0-Cl-bPC
C        1.478769000     -0.292531000      0.470112000
C        1.638088000      1.069185000     -0.209728000
H        0.949051000     -0.157724000      1.432138000
H        2.469080000     -0.735752000      0.682103000
H        2.178615000      0.956626000     -1.164423000
H        0.639124000      1.486993000     -0.408027000
H        2.200873000      1.766588000      0.438221000
Cl      -1.955031000      0.160901000      0.035567000
O        0.782108000     -1.225280000     -0.350431000
H       -0.159216000     -0.909742000     -0.343505000
10
n0-Cl-c,dPC
C       -1.899084000     -0.517340000      0.675930000
C       -1.900729000     -0.516245000     -0.675739000
H       -2.824702000     -0.402933000      1.250992000
H       -0.947492000     -0.631122000      1.204945000
H       -0.610978000      1.731205000      0.000564000
H       -0.950461000     -0.629174000     -1.207285000
H       -2.827682000     -0.400931000     -1.248460000
O        0.260706000      2.149701000      0.000275000
H        0.840029000      1.349075000      0.000403000
Cl       1.649089000     -0.706601000     -0.000265000
13
n1-Cl-aRC
C       -0.372883000      1.292253000      0.811123000
C       -0.522748000      0.139607000     -0.160175000
H       -1.023781000      2.136300000      0.530697000
H       -0.618260000      0.977599000      1.837848000
H        0.686485000      1.592818000      0.740059000
H        0.091918000     -0.719590000      0.130685000
H       -0.276204000      0.436268000     -1.184637000
Cl      -2.268863000     -0.460837000     -0.206622000
O        2.251662000      0.853554000     -0.703275000
H        3.148950000      1.125141000     -0.945638000
O        2.385088000     -1.343929000      0.536660000
H        2.376716000     -0.405145000      0.018829000
H        2.464644000     -1.977315000     -0.188031000
13
n1-Cl-bRC
C    -0.523284000000      0.138656000000      0.159687000000
C    -0.374038000000      1.295599000000     -0.806485000000
H     0.090429000000     -0.719789000000     -0.135318000000
H    -0.275298000000      0.430748000000      1.185119000000
H    -1.024300000000      2.138539000000     -0.521333000000
H     0.685455000000      1.595700000000     -0.735188000000
H    -0.620574000000      0.985868000000     -1.834421000000
Cl   -2.269552000000     -0.461253000000      0.205704000000
O     2.255177000000      0.855013000000      0.698801000000
H     3.152258000000      1.123385000000      0.945412000000
O     2.384903000000     -1.346746000000     -0.535283000000
H     2.377798000000     -0.406830000000     -0.020352000000
H     2.459911000000     -1.977993000000      0.191746000000
13
n1-Cl-c,dRC
C       -0.372698000      1.294125000      0.807394000
C       -0.523607000      0.138943000     -0.160681000
H       -1.022641000      2.138029000      0.524328000
H       -0.618674000      0.982662000      1.834941000
H        0.686987000      1.593406000      0.735753000
H        0.090324000     -0.720093000      0.132171000
H       -0.276800000      0.432714000     -1.185927000
Cl      -2.269976000     -0.460325000     -0.205692000
O        2.256187000      0.854576000     -0.698582000
H        3.153204000      1.122282000     -0.946112000
O        2.383480000     -1.346744000      0.535206000
H        2.460153000     -1.978060000     -0.191630000
H        2.377537000     -0.406476000      0.019961000
13
n1-Cl-aTS
C     0.069146000000     -0.335824000000     -1.263638000000
C     0.332782000000      0.430865000000      0.011149000000
H     0.796576000000     -0.043198000000     -2.034774000000
H     0.182697000000     -1.415882000000     -1.087177000000
H    -0.950097000000     -0.116541000000     -1.611191000000
H     0.005329000000      0.032809000000      0.963561000000
H     0.610857000000      1.475790000000     -0.036866000000
Cl    2.393545000000     -0.193711000000      0.367321000000
O    -1.648333000000      1.256989000000     -0.026333000000
H    -1.727893000000      1.842610000000      0.743620000000
O    -3.002853000000     -0.933406000000      0.478233000000
H    -2.515354000000     -0.054397000000      0.292148000000
H    -2.294458000000     -1.587014000000      0.425946000000
13
n1-Cl-bTS
C    -0.608191000000     -1.293751000000     -0.123201000000
C     0.561351000000     -1.666577000000      0.742950000000
H    -1.558105000000     -1.414811000000      0.411746000000
H    -0.652356000000     -1.736804000000     -1.119442000000
H     1.454897000000     -1.870897000000      0.141042000000
H     0.799754000000     -0.845636000000      1.435391000000
H     0.283922000000     -2.551468000000      1.353340000000
Cl   -1.445509000000      0.843988000000      0.142768000000
O     0.787024000000     -0.232199000000     -1.366776000000
H     0.182407000000      0.443575000000     -1.714499000000
O     1.923358000000      1.352191000000      0.468632000000
H     1.586139000000      0.743039000000     -0.262505000000
H     1.074976000000      1.687238000000      0.794525000000
13
n1-Cl-cTS
C        0.160056000      1.315740000     -0.060712000
C        0.619018000     -0.059870000     -0.001119000
H        0.438343000      1.914257000      0.821628000
H        0.423531000      1.834111000     -0.995487000
H       -1.232258000      1.193696000     -0.044331000
H        0.380424000     -0.666191000     -0.884128000
H        0.378781000     -0.588802000      0.930144000
Cl       2.618205000     -0.358670000      0.017674000
O       -2.483351000      1.077228000     -0.052809000
H       -2.769084000      1.458036000      0.791237000
O       -2.792581000     -1.593861000     -0.019733000
H       -1.867857000     -1.858231000      0.063233000
H       -2.728365000     -0.591647000     -0.031441000
13
n1-Cl-dTS
C    -0.334266000000      1.688672000000      0.350881000000
C    -1.262373000000      0.618330000000      0.742782000000
H    -0.819053000000      2.507227000000     -0.203993000000
H     0.234323000000      2.062000000000      1.217606000000
H     0.724301000000      1.217049000000     -0.399799000000
H    -1.005031000000      0.111175000000      1.681452000000
H    -2.342199000000      0.812793000000      0.687601000000
O     1.742915000000      0.785652000000     -0.991835000000
H     1.353378000000      0.246643000000     -1.698632000000
Cl   -1.247894000000     -0.939142000000     -0.478841000000
O     1.956204000000     -1.151377000000      0.907208000000
H     1.062252000000     -1.486616000000      0.747189000000
H     1.993117000000     -0.421079000000      0.223914000000
13
n1-Cl-aPC
C       -0.224719000     -0.907761000      1.174896000
C       -0.295519000     -0.652013000     -0.316843000
H       -0.445496000     -1.963572000      1.401620000
H        0.796288000     -0.657223000      1.500137000
H       -0.949656000     -0.275877000      1.713866000
H       -0.018452000      0.387213000     -0.546235000
H        0.407241000     -1.302440000     -0.856976000
Cl       2.821291000      0.478195000     -0.126079000
O       -1.672735000     -0.927252000     -0.758411000
H       -1.679063000     -0.817487000     -1.719291000
O       -3.075062000      1.355069000      0.159728000
H       -2.639771000      0.522486000     -0.122419000
H       -2.329235000      1.913690000      0.413790000
13
n1-Cl-bPC
C        1.762881000     -0.640352000     -0.321576000
C        1.749494000     -0.048188000      1.088187000
H        1.521387000     -1.718697000     -0.270961000
H        2.764527000     -0.537444000     -0.775614000
H        2.011588000      1.021665000      1.059664000
H        0.742391000     -0.152064000      1.518968000
H        2.476807000     -0.575041000      1.732283000
Cl      -1.756596000     -0.885073000      0.143646000
O        0.850464000      0.022446000     -1.200611000
H       -0.050738000     -0.280723000     -0.909704000
O       -0.768195000      2.244399000      0.052094000
H       -0.030751000      1.840440000     -0.434749000
H       -1.305470000      1.444596000      0.226607000
13
n1-Cl-c,dPC
C     2.424426000000      0.010163000000      0.460320000000
C     1.943801000000      1.211566000000      0.064461000000
H     1.747808000000     -0.754204000000      0.856479000000
H     3.492335000000     -0.225968000000      0.392702000000
H     2.615229000000      1.979814000000     -0.335577000000
H     0.716049000000     -0.469133000000     -1.578578000000
H     0.871628000000      1.434109000000      0.132805000000
H    -0.753775000000     -0.264063000000     -1.298469000000
Cl   -1.705200000000      0.962809000000      0.240451000000
O    -0.143092000000     -0.853385000000     -1.806910000000
O    -0.443678000000     -1.939532000000      0.995076000000
H    -0.307981000000     -1.977780000000      0.033067000000
H    -0.908095000000     -1.077571000000      1.055896000000
16
n2-Cl-aRC
C       -1.094346000      0.014114000      0.190634000
H       -0.762682000      0.998413000     -0.156502000
H       -0.843903000     -0.101944000      1.249126000
O        1.667347000      0.273389000      1.246227000
H        2.190723000      0.614195000      1.984994000
H        1.591147000      1.342548000      0.091361000
O        1.520591000      1.941768000     -0.741338000
H        1.823363000      1.345869000     -1.438790000
H        2.564382000     -0.691042000      0.420815000
O        3.114028000     -1.291221000     -0.216684000
H        3.778006000     -0.677873000     -0.555380000
C       -0.527000000     -1.109140000     -0.654610000
H        0.567156000     -1.101697000     -0.536900000
H       -0.913881000     -2.085162000     -0.321996000
H       -0.785142000     -0.970568000     -1.716387000
Cl      -2.935107000      0.029761000      0.085758000
16
n2-Cl-bRC
C       -0.714225000     -0.887920000     -0.335337000
C       -0.262854000     -1.180579000      1.083541000
H       -0.815827000     -1.799341000     -0.940471000
H       -0.038829000     -0.165674000     -0.821351000
H       -0.212379000     -0.245028000      1.659122000
H       -0.936932000     -1.893283000      1.586642000
H        0.755147000     -1.600001000      1.022698000
Cl      -2.391830000     -0.137901000     -0.338702000
O        3.037128000     -1.179825000     -0.064052000
H        3.457440000     -0.841862000      0.736471000
O        0.207497000      2.331777000      0.795731000
H       -0.670844000      2.080575000      0.480199000
H        0.822881000      1.814265000      0.169548000
O        1.686703000      0.887448000     -0.828738000
H        2.524525000     -0.349663000     -0.403842000
H        2.187775000      1.440123000     -1.443833000
16
n2-Cl-cRC
C       -0.813252000      0.000001000      0.115713000
H       -0.341423000     -0.898403000     -0.298697000
H       -0.341424000      0.898401000     -0.298705000
C       -0.792221000      0.000008000      1.631761000
H        0.272425000      0.000009000      1.918656000
H       -1.290045000      0.896405000      2.034301000
H       -1.290046000     -0.896385000      2.034309000
O        2.211756000      0.000000000      0.588189000
H        3.123748000      0.000000000      0.910526000
H        1.942525000      1.364504000     -0.108194000
O        1.707316000      2.243366000     -0.596469000
H        1.934035000      2.041512000     -1.512578000
H        1.942524000     -1.364508000     -0.108188000
O        1.707316000     -2.243371000     -0.596461000
H        1.934021000     -2.041510000     -1.512572000
Cl      -2.544977000     -0.000002000     -0.512104000
16
n2-Cl-dRC
C        0.810056000     -0.000743000     -0.103771000
H        0.446447000      0.900919000     -0.609232000
H        0.446471000     -0.904174000     -0.606088000
O       -2.441924000      0.000618000      0.069619000
H       -3.360287000     -0.000017000     -0.236023000
C        0.442639000      0.001996000      1.367332000
H        0.838183000      0.899383000      1.869172000
H       -0.658880000      0.002064000      1.420473000
H        0.838343000     -0.893344000      1.872670000
Cl       2.639178000     -0.001153000     -0.316078000
O       -1.522785000     -2.370333000     -0.425944000
H       -1.902740000     -1.424970000     -0.261801000
H       -1.626802000     -2.786752000      0.438414000
O       -1.520240000      2.370517000     -0.427424000
H       -1.901481000      1.425891000     -0.262968000
H       -1.621855000      2.786678000      0.437340000
16
n2-Cl-aTS
C       -0.872112000     -0.163514000      0.356254000
H       -0.869059000      0.816369000      0.815683000
H       -1.041976000     -1.029244000      0.983541000
O        1.090742000     -0.272935000      1.033960000
H        1.065328000     -0.216875000      2.001247000
H        1.803108000      1.064301000      0.380555000
O        2.254535000      1.816007000     -0.118776000
H        1.623283000      2.020056000     -0.820223000
H        2.471342000     -1.044436000      0.285348000
O        3.268928000     -1.243161000     -0.272114000
H        3.509888000     -0.347435000     -0.549296000
C       -0.468465000     -0.343230000     -1.088715000
H        0.609068000     -0.549935000     -1.153960000
H       -1.025288000     -1.181441000     -1.529773000
H       -0.713580000      0.561246000     -1.664611000
Cl      -3.076605000      0.032268000      0.029511000
16
n2-Cl-bTS
C        1.573013000      0.309099000     -0.598153000
C        2.753965000      0.311449000      0.333423000
H        1.744174000     -0.347278000     -1.460998000
H        1.207123000      1.283175000     -0.928419000
H        2.684303000      1.124381000      1.063782000
H        2.821523000     -0.650633000      0.863212000
H        3.674136000      0.412313000     -0.280162000
Cl       0.221171000     -1.503392000     -0.212072000
O        0.309468000      1.155392000      0.918521000
H       -0.025094000      0.378903000      1.396286000
O       -3.026886000     -0.552048000      0.500416000
H       -2.203760000     -1.063182000      0.429351000
H       -2.723783000      0.317312000      0.165941000
O       -1.610649000      1.638914000     -0.744511000
H       -0.861557000      1.486015000     -0.050001000
H       -1.414299000      0.955307000     -1.400803000
16
n2-Cl-cTS
C        1.268866000      0.028008000     -0.047438000
H        0.914644000      0.543045000      0.853839000
H        1.205504000      0.657266000     -0.943266000
C        0.828526000     -1.331965000     -0.203153000
H       -0.589169000     -1.154309000     -0.442984000
H        1.219368000     -1.842709000     -1.096311000
H        0.907659000     -1.952032000      0.701311000
O       -1.769914000     -0.995379000     -0.636108000
H       -1.967258000     -1.468454000     -1.457105000
H       -1.905584000      0.729507000     -0.748783000
O       -2.002749000      1.716532000     -0.671091000
H       -1.141132000      1.990533000     -0.331529000
H       -3.139869000     -0.644158000      0.573271000
O       -3.793920000     -0.153328000      1.118511000
H       -3.575350000      0.756996000      0.869382000
Cl       3.295264000      0.333262000      0.296190000
16
n2-Cl-dTS
C       -1.360169000     -1.195086000      0.809029000
H       -2.025076000     -0.616606000      1.460480000
H       -1.792975000     -2.168373000      0.550363000
O        1.283285000      0.660253000     -0.367843000
H        0.821211000      0.585681000     -1.218375000
C        0.061098000     -1.132049000      1.117531000
H        0.698175000     -0.216599000      0.307095000
H        0.272331000     -0.662091000      2.088446000
H        0.594062000     -2.082467000      0.971551000
Cl      -1.881244000     -0.291711000     -0.939136000
O        3.768157000     -0.402091000     -0.388623000
H        2.875162000      0.045355000     -0.425010000
H        3.556185000     -1.235242000      0.049880000
O       -0.568610000      2.421939000      0.741970000
H        0.205906000      1.906907000      0.405131000
H       -1.292064000      1.924516000      0.332364000
16
n2-Cl-aPC
C        0.410717000     -0.284422000     -0.400704000
H        0.952124000      0.618979000     -0.711092000
H        0.953375000     -1.151889000     -0.800949000
O       -0.961809000     -0.269410000     -0.950051000
H       -0.879751000     -0.243561000     -1.913368000
H       -1.982184000      1.111764000     -0.313478000
O       -2.658844000      1.720881000      0.055425000
H       -2.194376000      2.168038000      0.773991000
H       -2.657648000     -1.215347000     -0.154787000
O       -3.562268000     -1.169181000      0.196800000
H       -3.648731000     -0.215228000      0.353898000
C        0.307044000     -0.363684000      1.107964000
H       -0.225787000     -1.276009000      1.421006000
H        1.335331000     -0.369217000      1.499184000
H       -0.227359000      0.510709000      1.514783000
Cl       3.631282000      0.099534000     -0.019420000
16
n2-Cl-bPC
C       -2.066041000     -0.739949000     -0.119963000
C       -2.986971000      0.438477000      0.191044000
H       -1.650987000     -0.627935000     -1.138329000
H       -2.620948000     -1.692706000     -0.076497000
H       -3.416769000      0.333054000      1.200381000
H       -2.408340000      1.373630000      0.142631000
H       -3.810437000      0.490356000     -0.543276000
Cl       0.595582000      1.512959000     -0.341311000
O       -1.002690000     -0.854652000      0.833325000
H       -0.443298000     -0.051457000      0.679101000
O        3.224164000     -0.168637000      0.804487000
H        2.584737000      0.547873000      0.626811000
H        2.803109000     -0.897227000      0.317811000
O        1.215393000     -1.604599000     -0.947406000
H        0.516057000     -1.728798000     -0.280224000
H        1.145116000     -0.635151000     -1.075857000
16
n2-Cl-cPC
C        3.351515000     -0.877991000     -0.036401000
H        2.457415000     -1.507045000     -0.076759000
H        4.330673000     -1.369106000     -0.056035000
O       -2.144027000     -0.563779000      1.623853000
H       -2.655394000     -0.598670000      0.796037000
C        3.243281000      0.467340000      0.034573000
H       -1.564015000      0.202736000      1.427330000
H        4.137579000      1.099265000      0.074438000
H        2.263934000      0.958217000      0.052381000
Cl      -0.347388000      1.570814000     -0.011555000
O       -0.053455000     -1.609104000     -0.255688000
H       -0.618557000     -1.647760000      0.536374000
H        0.091414000     -0.637777000     -0.305279000
O       -2.575366000     -0.348077000     -1.343853000
H       -1.871339000     -1.019510000     -1.330578000
H       -2.052096000      0.447404000     -1.105006000
16
n2-Cl-dPC
C        2.110385000      1.611811000     -0.401654000
H        2.822998000      2.396157000     -0.123778000
H        2.421945000      0.568221000     -0.288525000
O       -0.107743000      0.063904000      1.799199000
H       -0.433157000     -0.454615000      1.022719000
C        0.875163000      1.916730000     -0.863075000
H        0.396877000      0.764167000      1.356375000
H        0.552222000      2.957731000     -0.968051000
H        0.165969000      1.125298000     -1.129816000
Cl      -0.932212000     -1.294922000     -0.911182000
O       -2.674563000      1.159336000      0.397693000
H       -2.083887000      1.046183000      1.158525000
H       -2.352006000      0.441393000     -0.183539000
O        1.986706000     -1.820161000      0.447318000
H        1.598266000     -1.401072000      1.231111000
H        1.209881000     -1.825645000     -0.150221000
19
n3-Cl-aTS
C       -0.091338000     -0.640175000     -0.355746000
H        0.253311000     -1.490982000     -0.932357000
H       -0.536876000      0.188906000     -0.887391000
O        1.690130000      0.293838000     -0.845468000
H        1.760798000      0.272602000     -1.812733000
H        3.056001000     -0.397114000     -0.149122000
O        3.828522000     -0.836859000      0.313806000
H        3.454136000     -1.676999000      0.605564000
H        1.008656000      1.705991000     -0.431031000
O        0.470656000      2.514144000     -0.142955000
H        0.878552000      2.772256000      0.692768000
C        0.178962000     -0.569256000      1.129699000
H        1.196467000     -0.192141000      1.306563000
H       -0.547180000      0.096311000      1.615000000
H        0.078930000     -1.569978000      1.573431000
O       -2.350150000      1.887638000      0.319469000
H       -2.431562000      0.927004000      0.191866000
H       -1.407782000      2.080676000      0.144611000
Cl      -2.141321000     -1.548825000     -0.218806000
19
n3-Cl-cTS
C        1.498448000      0.127957000     -0.020554000
H        1.249995000     -0.410763000     -0.943638000
H        1.199135000     -0.410129000      0.887477000
C        1.227999000      1.537415000     -0.028203000
H       -0.238801000      1.571645000     -0.065032000
H        1.507362000      2.066331000      0.894584000
H        1.558250000      2.066065000     -0.934458000
Cl       3.498861000     -0.457212000      0.031335000
H       -2.323274000      0.598504000      1.198311000
O       -2.809140000     -0.121486000      1.657266000
H       -2.309885000     -0.906901000      1.376091000
H       -2.305336000      0.559722000     -1.103417000
O       -2.844854000     -0.195434000     -1.465079000
H       -3.498138000     -0.300179000     -0.756243000
O       -1.284939000     -2.110178000     -0.080617000
H       -1.744070000     -1.504646000     -0.704041000
H       -0.374084000     -1.785525000     -0.079737000
O       -1.427740000      1.634442000     -0.090861000
H       -1.627087000      2.577490000     -0.175719000
22
n4-Cl-aTS
C        1.829145000     -0.462819000      0.030885000
H        1.932375000     -1.161340000     -0.789690000
H        1.905678000     -0.831317000      1.045149000
C        1.482528000      0.981783000     -0.242320000
H        0.398405000      1.078964000     -0.387290000
H        1.802557000      1.611991000      0.599345000
H        2.002465000      1.327362000     -1.145966000
Cl       4.075712000     -0.209091000      0.034450000
O       -0.127616000     -1.065556000      0.126385000
H       -0.078705000     -2.018894000      0.295734000
O       -1.890826000      0.216860000      1.671592000
H       -1.177999000     -0.303702000      1.191855000
H       -2.698727000     -0.248145000      1.387550000
O       -1.988147000     -0.253468000     -1.626412000
H       -1.236316000     -0.607501000     -1.065836000
H       -2.019656000      0.686349000     -1.368813000
O       -3.931464000     -1.245820000      0.037977000
H       -3.287856000     -0.910888000     -0.640246000
H       -3.715881000     -2.184515000      0.102326000
O       -2.038656000      2.300889000     -0.098958000
H       -1.980376000      1.621820000      0.623331000
H       -1.189432000      2.757340000     -0.049174000
22
n4-Cl-cTS
C        1.643776000      0.968133000     -0.329014000
H        2.147277000      1.784959000     -0.859334000
H        1.138524000      0.285363000     -1.017534000
C        0.954438000      1.316705000      0.877811000
H       -0.369804000      1.661651000      0.353789000
H        0.623787000      0.464478000      1.486933000
H        1.431783000      2.099231000      1.483711000
O       -1.499524000      1.709153000     -0.030613000
H       -1.660127000      2.652264000     -0.179636000
O       -3.729981000     -0.147732000     -0.340514000
H       -3.164450000      0.649208000     -0.288325000
H       -3.355457000     -0.659337000      0.401379000
O        0.218873000     -2.013070000      0.117663000
H        1.140367000     -1.705945000      0.167226000
H       -0.159930000     -1.518274000     -0.640959000
O       -1.821567000     -0.789274000      1.740081000
H       -1.077456000     -1.266682000      1.317329000
H       -1.656713000      0.132991000      1.478205000
O       -1.158038000     -0.417832000     -1.800333000
H       -2.074922000     -0.707093000     -1.650461000
H       -1.174241000      0.444941000     -1.324921000
Cl       3.326116000     -0.279808000     -0.088850000
10
n0-Br-a,b,c,dRC
C       -0.641189000     -0.133369000     -0.000102000
C       -1.183985000      1.277322000      0.000002000
H       -0.929427000     -0.696469000      0.891371000
H       -0.929291000     -0.696302000     -0.891727000
H       -0.857256000      1.829769000     -0.895935000
H       -2.283025000      1.136241000     -0.000039000
H       -0.857333000      1.829594000      0.896073000
O       -3.382745000     -0.549725000      0.000050000
H       -4.172922000     -1.113822000     -0.000039000
Br       1.372636000     -0.135855000      0.000014000
10
n0-Br-aTS
C        1.238824000      1.317545000     -0.000012000
C        0.897715000     -0.152851000      0.000417000
H        0.818984000      1.809722000     -0.890680000
H        0.822048000      1.809536000      0.892199000
H        2.336327000      1.395121000     -0.001871000
H        1.006093000     -0.711113000      0.923004000
H        1.006822000     -0.711582000     -0.921756000
Br      -1.346673000     -0.125231000     -0.000051000
O        3.125076000     -0.582762000     -0.000212000
H        3.323439000     -1.534663000      0.000164000
10
n0-Br-bTS
C       -1.096425000     -0.462551000      0.677260000
C       -2.074579000     -0.882260000     -0.390009000
H       -0.553491000     -1.334657000      1.071618000
H       -1.486373000      0.154171000      1.489273000
H       -2.861731000     -0.130490000     -0.518145000
H       -1.552659000     -0.996812000     -1.352956000
H       -2.505180000     -1.872873000     -0.126227000
Br       1.137466000     -0.062117000     -0.052133000
O       -1.414763000      1.564324000     -0.048031000
H       -0.507749000      1.909018000     -0.078159000
10
n0-Br-cTS
C        1.424256000      0.790435000      0.032765000
C        0.556804000     -0.392049000      0.012291000
H        1.310295000      1.420032000     -0.865096000
H        1.305257000      1.396330000      0.945069000
H        2.605475000      0.286754000      0.023581000
H        0.622792000     -1.018524000      0.910111000
H        0.642269000     -1.001381000     -0.895557000
Br      -1.531372000     -0.025265000     -0.007286000
O        3.853762000     -0.329732000      0.064155000
H        4.395485000      0.048616000     -0.646697000
10
n0-Br-dTS
C       -1.532711000      1.173964000     -0.275894000
C       -0.176399000      1.347524000      0.305630000
H       -2.258473000      1.758434000      0.319928000
H       -1.571971000      1.479528000     -1.336096000
H       -1.982773000     -0.075910000     -0.115228000
H        0.483043000      2.128968000     -0.101513000
H       -0.175606000      1.389729000      1.404235000
Br       1.058320000     -0.280449000     -0.036203000
O       -2.454060000     -1.272570000      0.104132000
H       -1.648298000     -1.813418000      0.084299000
10
n0-Br-aPC
C        1.839139000      1.269502000      0.000050000
C        1.852096000     -0.246270000     -0.000076000
H        0.788136000      1.596360000     -0.000103000
H        2.349482000      1.661047000      0.895409000
H        2.349783000      1.661208000     -0.895072000
H        1.324200000     -0.631026000      0.886184000
H        1.324215000     -0.630872000     -0.886415000
Br      -1.699048000     -0.075643000      0.000002000
O        3.244761000     -0.686981000     -0.000078000
H        3.225368000     -1.652764000      0.000714000
10
n0-Br-bPC
C        2.130340000     -0.247269000      0.488800000
C        2.241318000      1.104109000     -0.218805000
H        1.537347000     -0.126713000      1.414159000
H        3.131864000     -0.623156000      0.765242000
H        2.834283000      1.002557000     -1.142979000
H        1.230785000      1.458164000     -0.474230000
H        2.728354000      1.848754000      0.437365000
O        1.541995000     -1.244702000     -0.345654000
H        0.583804000     -1.009386000     -0.380076000
Br      -1.446067000      0.064753000      0.015022000
10
n0-Br-c,dPC
C        2.325185000     -0.819218000     -0.676267000
C        2.349516000     -0.804882000      0.675158000
H        1.362701000     -0.744310000     -1.192492000
H        3.245198000     -0.899633000     -1.265547000
H        3.289594000     -0.873203000      1.233471000
H        1.595881000      1.643586000     -0.007389000
H        1.406492000     -0.719045000      1.224308000
H        0.099605000      1.705150000     -0.002028000
Br      -1.317735000     -0.250233000      0.001728000
O        0.884131000      2.298776000     -0.005519000
13
n1-Br-a,c,dRC
C        0.413446000      1.454188000      0.792636000
C        0.147999000      0.277112000     -0.122558000
H       -0.175536000      2.336281000      0.493521000
H        0.175860000      1.204556000      1.838780000
H        1.491683000      1.663342000      0.679760000
H        0.696824000     -0.618979000      0.188245000
H        0.376827000      0.507413000     -1.167770000
Br      -1.781837000     -0.229752000     -0.098408000
O        2.954327000      0.726619000     -0.737658000
H        3.866617000      0.895194000     -1.014940000
O        2.883922000     -1.441134000      0.555804000
H        2.965025000     -0.519488000      0.012605000
H        2.892323000     -2.098680000     -0.151548000
13
n1-Br-bRC
C       -0.148182000      0.277154000     -0.120913000
C       -0.411305000      1.458046000      0.790081000
H       -0.696894000     -0.617531000      0.194159000
H       -0.379031000      0.503521000     -1.166567000
H        0.177903000      2.338514000      0.486630000
H       -1.489549000      1.667423000      0.677607000
H       -0.172419000      1.212494000      1.836915000
Br       1.781445000     -0.230642000     -0.098310000
O       -2.953194000      0.726444000     -0.737294000
H       -3.865672000      0.900016000     -1.010815000
O       -2.884825000     -1.441860000      0.555624000
H       -2.965429000     -0.520288000      0.012794000
H       -2.898431000     -2.099537000     -0.151502000
13
n1-Br-aTS
C        0.664334000     -0.044632000      1.382367000
C        0.347615000      0.484997000      0.003089000
H       -0.002348000      0.414178000      2.127141000
H        0.511777000     -1.133701000      1.419278000
H        1.710032000      0.196696000      1.620730000
H        0.631326000     -0.084302000     -0.874074000
H        0.127611000      1.537155000     -0.128306000
Br      -1.862875000     -0.127604000     -0.172009000
O        2.389057000      1.232066000     -0.204315000
H        2.453053000      1.674330000     -1.066031000
O        3.574658000     -1.098034000     -0.401825000
H        3.152640000     -0.167939000     -0.341802000
H        2.835139000     -1.684727000     -0.200229000
13
n1-Br-bTS
C       -0.506190000     -1.497395000      0.133577000
C       -1.686462000     -1.303527000     -0.776427000
H        0.305706000     -2.034742000     -0.371354000
H       -0.702536000     -1.913067000      1.123211000
H       -2.597708000     -1.090647000     -0.204778000
H       -1.513234000     -0.458744000     -1.459559000
H       -1.812114000     -2.216101000     -1.396110000
Br       1.321973000      0.114051000     -0.060000000
O       -1.343159000      0.085012000      1.353141000
H       -0.524790000      0.410793000      1.762337000
O       -1.648492000      2.015902000     -0.474924000
H       -1.607526000      1.315626000      0.251417000
H       -0.727714000      1.993305000     -0.773781000
13
n1-Br-cTS
C        0.650626000     -1.383464000     -0.058067000
C        0.122758000     -0.032720000     -0.003719000
H        0.401663000     -1.993938000      0.824282000
H        0.418589000     -1.917412000     -0.991931000
H        1.991480000     -1.194444000     -0.038045000
H        0.324531000      0.584765000     -0.887406000
H        0.322876000      0.511280000      0.927661000
Br      -2.040614000      0.173805000      0.008230000
O        3.278848000     -1.007493000     -0.052763000
H        3.601054000     -1.377508000      0.783102000
O        3.443551000      1.665159000     -0.021278000
H        2.509152000      1.881553000      0.087632000
H        3.432640000      0.658318000     -0.030320000
13
n1-Br-dTS
C        0.806094000      1.866580000      0.139280000
C       -0.372053000      1.312427000      0.813456000
H        0.578335000      2.732100000     -0.501596000
H        1.615345000      2.079620000      0.855637000
H        1.434895000      0.955678000     -0.604308000
H       -0.177219000      0.851811000      1.789630000
H       -1.299006000      1.899149000      0.827849000
O        2.123080000      0.046016000     -1.233474000
H        1.441132000     -0.416988000     -1.746141000
Br      -1.221671000     -0.393234000     -0.171169000
O        2.040488000     -1.420882000      1.037561000
H        1.076790000     -1.509812000      1.033317000
H        2.175412000     -0.903473000      0.187427000
13
n1-Br-aPC
C       -2.160395000     -0.479902000      1.114742000
C       -2.072455000     -0.987899000     -0.324099000
H       -2.724439000      0.465604000      1.156725000
H       -2.668570000     -1.225607000      1.752418000
H       -1.146583000     -0.303513000      1.504192000
H       -1.515607000     -1.942654000     -0.346722000
H       -3.081001000     -1.170180000     -0.734735000
Br       1.531564000     -0.297399000      0.051658000
O       -1.447674000     -0.041715000     -1.200122000
H       -0.481925000     -0.098279000     -0.989846000
O       -0.521576000      2.501484000      0.104210000
H       -1.096182000      1.878732000     -0.372609000
H        0.260666000      1.933526000      0.246000000
13
n1-Br-bPC
C        2.072313000     -0.987925000     -0.324253000
C        2.160452000     -0.480203000      1.114674000
H        1.515274000     -1.942564000     -0.347017000
H        3.080793000     -1.170320000     -0.735002000
H        2.724650000      0.465207000      1.156771000
H        1.146697000     -0.303721000      1.504231000
H        2.668556000     -1.226095000      1.752188000
Br      -1.531552000     -0.297405000      0.051644000
O        1.447637000     -0.041444000     -1.200024000
H        0.481877000     -0.097989000     -0.989771000
O        0.521647000      2.501568000      0.104378000
H        1.096215000      1.878803000     -0.372474000
H       -0.260605000      1.933636000      0.246184000
13
n1-Br-c,dPC
C        2.832526000     -0.601860000     -0.530203000
C        2.071368000     -1.605451000     -0.035831000
H        2.366368000      0.294683000     -0.951967000
H        3.926564000     -0.659779000     -0.518557000
H        2.533743000     -2.503284000      0.389340000
H        1.488068000      0.442991000      1.505094000
H        0.976795000     -1.536706000     -0.048353000
H        0.006014000      0.698949000      1.388462000
Br      -1.522867000     -0.362936000     -0.082925000
O        0.823110000      1.095268000      1.772141000
O        0.652523000      2.111477000     -1.056884000
H        0.840435000      2.108133000     -0.102350000
H       -0.066049000      1.447677000     -1.085155000
16
n2-Br-aRC
C       -0.365994000      0.004334000      0.153469000
H       -0.046081000      0.981776000     -0.222502000
H       -0.120165000     -0.078620000      1.215929000
O        2.359525000      0.292269000      1.251212000
H        2.873601000      0.642057000      1.992321000
H        2.280171000      1.350165000      0.085410000
O        2.207230000      1.938491000     -0.754526000
H        2.546984000      1.347023000     -1.438669000
H        3.262400000     -0.674259000      0.436764000
O        3.813288000     -1.278912000     -0.195562000
H        4.497783000     -0.677024000     -0.513185000
C        0.203327000     -1.141059000     -0.659942000
H        1.297998000     -1.122707000     -0.543710000
H       -0.175522000     -2.110007000     -0.298915000
H       -0.055834000     -1.036629000     -1.725362000
Br      -2.355019000      0.016680000      0.046907000
16
n2-Br-bRC
C       -0.114004000     -0.892235000     -0.196125000
C        0.357278000     -1.142920000      1.224469000
H       -0.238107000     -1.818546000     -0.772927000
H        0.548144000     -0.182036000     -0.718998000
H        0.427112000     -0.190970000      1.770527000
H       -0.311742000     -1.833984000      1.763175000
H        1.369927000     -1.574728000      1.155744000
Br      -1.921049000     -0.070461000     -0.201740000
O        3.546377000     -1.224627000     -0.190521000
H        4.048420000     -0.900907000      0.567669000
O        0.842133000      2.353817000      0.843847000
H       -0.054059000      2.132788000      0.556927000
H        1.418129000      1.831134000      0.186264000
O        2.217731000      0.890899000     -0.854592000
H        3.043282000     -0.375347000     -0.493183000
H        2.676053000      1.428954000     -1.514233000
16
n2-Br-cRC
C       -0.152600000      0.000000000      0.272929000
H        0.276686000     -0.899679000     -0.182713000
H        0.276688000      0.899671000     -0.182728000
C       -0.008578000      0.000014000      1.782137000
H        1.077200000      0.000014000      1.977030000
H       -0.469648000      0.896169000      2.226640000
H       -0.469650000     -0.896132000      2.226657000
O        2.886562000      0.000001000      0.471605000
H        3.825265000      0.000005000      0.704830000
H        2.540522000      1.364005000     -0.188732000
O        2.246876000      2.241652000     -0.646741000
H        2.396120000      2.051594000     -1.581121000
H        2.540526000     -1.364009000     -0.188722000
O        2.246885000     -2.241659000     -0.646727000
H        2.396088000     -2.051585000     -1.581110000
Br      -2.070437000     -0.000003000     -0.256729000
16
n2-Br-dRC
C       -0.149713000      0.001331000     -0.001493000
H        0.187869000     -0.903183000     -0.519510000
H        0.186716000      0.904807000     -0.522045000
O        3.085978000     -0.001913000      0.030749000
H        3.991067000     -0.002315000     -0.312346000
C        0.270885000      0.003626000      1.455280000
H       -0.103374000     -0.891666000      1.976755000
H        1.374250000      0.003792000      1.463419000
H       -0.103817000      0.900253000      1.974141000
Br      -2.132244000     -0.000169000     -0.164819000
O        2.131332000      2.355227000     -0.465374000
H        2.525744000      1.415849000     -0.301267000
H        2.280896000      2.792781000      0.381719000
O        2.128011000     -2.357323000     -0.462914000
H        2.524123000     -1.418348000     -0.299743000
H        2.275461000     -2.793708000      0.385145000
16
n2-Br-aTS
C       -0.138970000     -0.172588000      0.350621000
H       -0.123296000      0.821615000      0.778780000
H       -0.294729000     -1.015482000      1.012187000
O        1.848358000     -0.254926000      1.054214000
H        1.822043000     -0.176070000      2.019906000
H        2.526696000      1.079708000      0.367361000
O        2.957654000      1.830318000     -0.152312000
H        2.318204000      2.004548000     -0.854369000
H        3.226051000     -1.021382000      0.309240000
O        4.015269000     -1.225475000     -0.259033000
H        4.246793000     -0.333529000     -0.555609000
C        0.282634000     -0.403507000     -1.082028000
H        1.364402000     -0.595547000     -1.121997000
H       -0.252664000     -1.268189000     -1.498189000
H        0.033740000      0.473168000     -1.697993000
Br      -2.465699000      0.019668000      0.013891000
16
n2-Br-bTS
C        1.569044000      0.713380000     -0.579697000
C        2.727376000      0.844850000      0.371756000
H        1.796457000      0.008810000     -1.389677000
H        1.158721000      1.639746000     -0.985702000
H        2.589627000      1.692283000      1.051478000
H        2.849059000     -0.077745000      0.959259000
H        3.651838000      0.972097000     -0.230748000
Br       0.206553000     -1.241754000     -0.090790000
O        0.225223000      1.613030000      0.859092000
H       -0.066325000      0.866899000      1.408824000
O       -3.200301000     -0.155319000      0.570260000
H       -2.404083000     -0.709730000      0.586795000
H       -2.845654000      0.651166000      0.139082000
O       -1.691061000      1.819992000     -0.870651000
H       -0.952026000      1.781115000     -0.153052000
H       -1.456366000      1.065726000     -1.430549000
16
n2-Br-cTS
C        0.458954000     -0.070858000     -0.137043000
H        0.157830000      0.467872000      0.769068000
H        0.397789000      0.551374000     -1.037358000
C       -0.034395000     -1.416164000     -0.263189000
H       -1.407276000     -1.197120000     -0.454947000
H        0.310522000     -1.950837000     -1.160903000
H        0.050870000     -2.029047000      0.645339000
O       -2.625957000     -0.992539000     -0.611105000
H       -2.886620000     -1.484999000     -1.402699000
H       -2.705544000      0.720861000     -0.777028000
O       -2.760108000      1.714801000     -0.732237000
H       -1.879223000      1.965203000     -0.425645000
H       -3.904832000     -0.567869000      0.644243000
O       -4.513512000     -0.052250000      1.220891000
H       -4.296951000      0.847936000      0.936474000
Br       2.651791000      0.178247000      0.161270000
16
n2-Br-dTS
C       -1.385804000      1.374484000      0.550480000
H       -2.379581000      1.680017000      0.205933000
H       -1.384759000      1.098707000      1.610630000
C       -0.224085000      2.101559000      0.066116000
H        0.667619000      1.277296000     -0.492046000
H       -0.450749000      2.852688000     -0.703200000
H        0.409664000      2.485970000      0.878195000
O        1.565373000      0.461581000     -0.933533000
H        1.031992000     -0.207593000     -1.391706000
H        1.563541000     -0.219921000      0.679125000
O        1.507233000     -0.646824000      1.576914000
H        0.637591000     -1.067921000      1.518474000
H        3.263449000     -0.015640000     -0.708998000
O        4.134119000     -0.358269000     -0.383433000
H        3.867464000     -0.759888000      0.455288000
Br      -1.577735000     -0.675197000     -0.223739000
16
n2-Br-aPC
C        0.483795000     -0.407342000      0.459888000
H       -0.083558000      0.517719000      0.629744000
H       -0.044734000     -1.221472000      0.976282000
O        1.845821000     -0.279761000      1.014905000
H        1.752844000     -0.155373000      1.969570000
H        2.704136000      1.161525000      0.263774000
O        3.292416000      1.818812000     -0.167015000
H        2.724913000      2.235148000     -0.827948000
H        3.606717000     -1.083523000      0.201137000
O        4.482037000     -0.972653000     -0.205062000
H        4.461399000     -0.030131000     -0.435274000
C        0.611273000     -0.701046000     -1.020643000
H        1.144704000     -1.649559000     -1.192611000
H       -0.408174000     -0.759428000     -1.430019000
H        1.158107000      0.104748000     -1.536656000
Br      -2.872828000      0.085700000     -0.011317000
16
n2-Br-bPC
C       -2.294298000      0.833735000      0.223383000
C       -3.159840000     -0.275099000     -0.370933000
H       -1.848788000      0.489790000      1.173979000
H       -2.895657000      1.735948000      0.425551000
H       -3.604218000      0.055186000     -1.323851000
H       -2.537746000     -1.164950000     -0.552955000
H       -3.972455000     -0.547035000      0.325753000
Br       0.616817000     -1.270405000      0.150043000
O       -1.257761000      1.242408000     -0.680947000
H       -0.630350000      0.479476000     -0.698954000
O        2.917811000      1.148509000     -0.963072000
H        2.453835000      0.296195000     -0.869870000
H        2.419802000      1.689084000     -0.325438000
O        0.915963000      1.984871000      1.118734000
H        0.161311000      2.062012000      0.504831000
H        0.982395000      1.010343000      1.177040000
16
n2-Br-cPC
C       -3.502244000      1.118119000     -0.081806000
H       -2.620002000      1.753270000     -0.204177000
H       -4.488052000      1.595646000     -0.098234000
O        1.824811000      1.219775000      1.686144000
H        2.407659000      1.241112000      0.905392000
C       -3.373102000     -0.216867000      0.084292000
H        1.355241000      0.375604000      1.523682000
H       -4.256014000     -0.853947000      0.206795000
H       -2.387786000     -0.695161000      0.099709000
Br       0.361060000     -1.330391000     -0.016352000
O       -0.114825000      1.980723000     -0.439655000
H        0.361301000      2.056519000      0.407793000
H       -0.224111000      1.006643000     -0.482687000
O        2.600461000      0.936094000     -1.187108000
H        1.816299000      1.507959000     -1.267725000
H        2.166863000      0.075792000     -1.008197000
16
n2-Br-dPC
C        2.931871000      0.114555000     -0.840938000
H        3.995544000      0.371787000     -0.794196000
H        2.633855000     -0.898742000     -0.552693000
O        0.788352000      0.445781000      1.866524000
H        0.030521000      0.147429000      1.310684000
C        2.006922000      1.021987000     -1.231589000
H        1.456160000      0.633060000      1.187261000
H        2.295325000      2.041231000     -1.507950000
H        0.943415000      0.761061000     -1.266312000
Br      -1.422807000     -0.472275000     -0.417811000
O       -0.818295000      2.783569000      0.563368000
H       -0.275178000      2.363737000      1.248763000
H       -1.181861000      1.995485000      0.114743000
O        1.120627000     -2.455488000      0.769293000
H        1.195326000     -1.771904000      1.453857000
H        0.346922000     -2.123682000      0.270905000
19
n3-Br-aTS
C        0.245762000     -0.424262000     -0.303337000
H        0.333508000     -1.350494000     -0.859776000
H        0.046199000      0.483823000     -0.855930000
O        2.225668000     -0.043467000     -0.868155000
H        2.262398000     -0.116092000     -1.834816000
H        3.367290000     -1.051233000     -0.157335000
O        4.001524000     -1.663621000      0.319409000
H        3.423629000     -2.369690000      0.633424000
H        1.984506000      1.506676000     -0.495460000
O        1.711175000      2.445208000     -0.225546000
H        2.226981000      2.612152000      0.572866000
C        0.573174000     -0.388589000      1.171923000
H        1.660497000     -0.291789000      1.305179000
H        0.069803000      0.460205000      1.653741000
H        0.229164000     -1.313888000      1.655641000
O       -1.115028000      2.736515000      0.363454000
H       -1.508126000      1.854216000      0.259218000
H       -0.169092000      2.613809000      0.144640000
Br      -2.097917000     -0.741648000     -0.112749000
19
n3-Br-cTS
C        0.696719000      0.310243000     -0.034037000
H        0.475690000     -0.231414000     -0.961604000
H        0.424051000     -0.247195000      0.869847000
C        0.371687000      1.708298000     -0.031085000
H       -1.047256000      1.662700000     -0.069754000
H        0.626564000      2.241587000      0.895850000
H        0.679260000      2.257756000     -0.932550000
H       -3.049320000      0.535039000      1.201108000
O       -3.457122000     -0.215553000      1.687482000
H       -2.921590000     -0.967262000      1.382764000
H       -3.032890000      0.489903000     -1.091439000
O       -3.492410000     -0.310600000     -1.473894000
H       -4.174467000     -0.464243000     -0.802836000
O       -1.871443000     -2.147933000     -0.077660000
H       -2.347312000     -1.551877000     -0.699037000
H       -0.962401000     -1.819919000     -0.097284000
O       -2.275279000      1.634343000     -0.097632000
H       -2.560664000      2.554177000     -0.192048000
Br       2.864284000     -0.235787000      0.016610000
22
n4-Br-aTS
C        1.076744000     -0.397353000      0.030838000
H        1.171914000     -1.101052000     -0.786413000
H        1.152687000     -0.763322000      1.046344000
C        0.692138000      1.037455000     -0.243715000
H       -0.399084000      1.106803000     -0.346808000
H        1.028590000      1.684316000      0.578725000
H        1.166491000      1.386587000     -1.170920000
O       -0.893089000     -1.048323000      0.143672000
H       -0.823962000     -2.000521000      0.312676000
O       -2.683146000      0.209303000      1.672820000
H       -1.960038000     -0.303666000      1.199385000
H       -3.482821000     -0.266781000      1.383794000
O       -2.746373000     -0.269356000     -1.627201000
H       -1.995731000     -0.612014000     -1.057225000
H       -2.793337000      0.670565000     -1.372705000
O       -4.687084000     -1.287619000      0.025651000
H       -4.044267000     -0.943589000     -0.648700000
H       -4.451650000     -2.220946000      0.098373000
O       -2.852112000      2.285849000     -0.102417000
H       -2.787257000      1.609006000      0.621633000
H       -2.017655000      2.766990000     -0.038841000
Br       3.443350000     -0.113481000      0.015936000
22
n4-Br-cTS
C        0.964503000      1.057875000     -0.341343000
H        1.421528000      1.883052000     -0.899283000
H        0.513759000      0.314236000     -1.003336000
C        0.254546000      1.398777000      0.854004000
H       -1.047395000      1.667412000      0.334187000
H       -0.033550000      0.549940000      1.488436000
H        0.677093000      2.229821000      1.435088000
O       -2.211536000      1.662509000     -0.048877000
H       -2.424576000      2.597962000     -0.180169000
O       -4.374907000     -0.260559000     -0.413232000
H       -3.834860000      0.554178000     -0.361817000
H       -4.019020000     -0.736290000      0.360497000
O       -0.385941000     -1.965204000      0.213085000
H        0.536765000     -1.662833000      0.256868000
H       -0.757623000     -1.498084000     -0.566753000
O       -2.499467000     -0.718981000      1.755791000
H       -1.734179000     -1.195663000      1.374922000
H       -2.375659000      0.187019000      1.418964000
O       -1.744185000     -0.460403000     -1.779773000
H       -2.652962000     -0.786599000     -1.659627000
H       -1.814088000      0.408211000     -1.319233000
Br       2.855964000     -0.151748000     -0.044876000
10
n0-I-a,c,dRC
C       -1.094714000     -0.107504000      0.000415000
C       -1.660571000      1.295844000     -0.000040000
H       -1.369143000     -0.678238000      0.892193000
H       -1.369622000     -0.678986000     -0.890729000
H       -1.346894000      1.856180000     -0.895765000
H       -2.756999000      1.133080000      0.000248000
H       -1.346622000      1.856852000      0.895192000
O       -3.783793000     -0.598105000     -0.000183000
H       -4.525499000     -1.224657000     -0.000037000
I        1.122959000     -0.086970000     -0.000036000
10
n0-I-bRC
C        1.037309000      0.322841000      0.537677000
C        1.531342000      1.567260000     -0.180675000
H        0.973949000      0.462754000      1.626780000
H        1.697498000     -0.542024000      0.269948000
H        1.498105000      1.418545000     -1.270216000
H        0.960300000      2.475124000      0.080503000
H        2.592397000      1.685064000      0.097978000
O        3.401116000     -0.940508000     -0.121386000
H        3.871024000     -1.787838000     -0.178956000
I       -1.022908000     -0.142041000     -0.033905000
10
n0-I-aTS
C        1.703346000      1.327211000      0.000046000
C        1.303808000     -0.130019000     -0.000428000
H        1.311069000      1.840613000     -0.891361000
H        1.312314000      1.839616000      0.892575000
H        2.804429000      1.348240000     -0.000670000
H        1.431336000     -0.694377000      0.917865000
H        1.430958000     -0.693559000     -0.919312000
O        3.568153000     -0.627078000      0.000156000
H        3.766424000     -1.579045000      0.000302000
I       -1.106503000     -0.079774000      0.000031000
10
n0-I-bTS
C       -1.483966000     -0.478092000      0.676621000
C       -2.458583000     -0.889055000     -0.399616000
H       -0.957766000     -1.358324000      1.076823000
H       -1.888521000      0.128290000      1.490107000
H       -3.221627000     -0.116117000     -0.548148000
H       -1.936631000     -1.041254000     -1.357491000
H       -2.924645000     -1.859056000     -0.120493000
O       -1.799314000      1.565631000     -0.064676000
H       -0.920883000      1.960012000      0.062517000
I        0.941507000     -0.038410000     -0.032980000
10
n0-I-cTS
C        1.892845000      0.818164000      0.000106000
C        1.040689000     -0.382534000      0.000042000
H        1.763698000      1.434565000     -0.904122000
H        1.763837000      1.434374000      0.904483000
H        3.043147000      0.337570000      0.000006000
H        1.127891000     -1.000078000      0.902707000
H        1.127990000     -1.000043000     -0.902640000
O        4.304877000     -0.380910000      0.000118000
H        5.062534000      0.225478000     -0.001447000
I       -1.243949000     -0.018837000     -0.000016000
10
n0-I-dTS
C       -2.037536000      1.068210000     -0.275484000
C       -0.721904000      1.448571000      0.291606000
H       -2.845088000      1.531992000      0.320294000
H       -2.128512000      1.343007000     -1.340069000
H       -2.287801000     -0.197977000     -0.118871000
H       -0.168618000      2.287047000     -0.155001000
H       -0.713270000      1.528074000      1.388221000
O       -2.607876000     -1.487722000      0.106733000
H       -1.758634000     -1.956548000      0.073096000
I        0.892860000     -0.145934000     -0.021099000
10
n0-I-aPC
C       -2.387527000      1.261756000     -0.000010000
C       -2.407262000     -0.254075000     -0.000061000
H       -1.336574000      1.588429000     -0.000211000
H       -2.896383000      1.654754000     -0.895186000
H       -2.895977000      1.654690000      0.895428000
H       -1.882040000     -0.641150000     -0.887717000
H       -1.881898000     -0.641237000      0.887481000
O       -3.799442000     -0.688281000      0.000088000
H       -3.786312000     -1.654248000     -0.000240000
I        1.393273000     -0.047190000      0.000003000
10
n0-I-bPC
C        2.608727000     -0.237311000      0.494424000
C        2.729994000      1.109895000     -0.218649000
H        2.001393000     -0.114379000      1.410194000
H        3.605483000     -0.610401000      0.789116000
H        3.333612000      1.002771000     -1.134929000
H        1.725095000      1.468331000     -0.489456000
H        3.209964000      1.856454000      0.440052000
I       -1.194015000      0.039997000      0.009011000
O        2.037219000     -1.241600000     -0.344963000
H        1.077175000     -1.025330000     -0.387484000
10
n0-I-c,dPC
C        2.685301000     -0.923922000     -0.680508000
C        2.789809000     -0.911373000      0.666983000
H        1.700641000     -0.802802000     -1.143625000
H        3.564581000     -1.048457000     -1.321466000
H        3.755610000     -1.025020000      1.170578000
H        2.164704000      1.553128000      0.000071000
H        1.889253000     -0.781779000      1.275403000
H        0.686831000      1.801912000      0.001080000
I       -1.111606000     -0.132248000      0.003590000
O        1.537853000      2.290488000     -0.011392000
13
n1-I-a,c,dRC
C        0.955634000      1.522639000      0.791423000
C        0.642028000      0.315371000     -0.071417000
H        0.415677000      2.419238000      0.446472000
H        0.701069000      1.339514000      1.847531000
H        2.043426000      1.674687000      0.674131000
H        1.138811000     -0.593950000      0.288903000
H        0.901158000      0.481229000     -1.122696000
I       -1.500929000     -0.147928000     -0.065473000
O        3.410732000      0.645358000     -0.801445000
H        4.320383000      0.784588000     -1.102574000
O        3.307780000     -1.466408000      0.579082000
H        3.403731000     -0.570972000     -0.003689000
H        3.290924000     -2.153813000     -0.099158000
13
n1-I-bRC
C       -0.641917000      0.315577000     -0.072360000
C       -0.955922000      1.522700000      0.790565000
H       -0.900413000      0.481673000     -1.123766000
H       -1.138933000     -0.593745000      0.287659000
H       -0.703148000      1.338740000      1.846972000
H       -0.414758000      2.419108000      0.447026000
H       -2.043490000      1.675387000      0.671823000
I        1.501023000     -0.147820000     -0.065366000
O       -3.412345000      0.645545000     -0.799963000
H       -4.322865000      0.784446000     -1.098566000
O       -3.306379000     -1.467459000      0.578460000
H       -3.403557000     -0.571437000     -0.003344000
H       -3.290249000     -2.154052000     -0.100610000
13
n1-I-aTS
C        1.188091000     -0.039655000      1.403955000
C        0.825507000      0.502985000      0.039821000
H        0.565699000      0.426919000      2.181628000
H        1.024127000     -1.126855000      1.446220000
H        2.248021000      0.185880000      1.592779000
H        1.088134000     -0.058733000     -0.849786000
H        0.649288000      1.565756000     -0.079530000
I       -1.577380000     -0.082495000     -0.111924000
O        2.908425000      1.218096000     -0.235577000
H        2.962039000      1.656904000     -1.099872000
O        4.088916000     -1.114324000     -0.423556000
H        3.665280000     -0.184237000     -0.369994000
H        3.338211000     -1.703539000     -0.279056000
13
n1-I-bTS
C       -0.900770000     -1.550187000      0.163090000
C       -2.059782000     -1.345974000     -0.775215000
H       -0.106941000     -2.140016000     -0.312532000
H       -1.133432000     -1.942182000      1.155143000
H       -2.962937000     -1.045087000     -0.231330000
H       -1.836282000     -0.564259000     -1.516432000
H       -2.234597000     -2.291106000     -1.331552000
I        1.150676000      0.084250000     -0.041987000
O       -1.707991000      0.100572000      1.327571000
H       -0.901307000      0.396246000      1.780695000
O       -2.140587000      2.033464000     -0.464018000
H       -2.021403000      1.327883000      0.249045000
H       -1.237029000      2.097973000     -0.803390000
13
n1-I-cTS
C        1.223305000     -1.404826000     -0.053860000
C        0.659888000     -0.064401000     -0.000846000
H        0.985070000     -2.022767000      0.826114000
H        1.005381000     -1.945060000     -0.987442000
H        2.521957000     -1.189948000     -0.031594000
H        0.848420000      0.559832000     -0.883082000
H        0.841054000      0.484652000      0.931868000
I       -1.707997000      0.107490000      0.004586000
O        3.848439000     -0.960011000     -0.054979000
H        4.199904000     -1.321979000      0.772749000
O        3.893793000      1.707046000     -0.023781000
H        2.954549000      1.879089000      0.117456000
H        3.930498000      0.698303000     -0.030817000
13
n1-I-dTS
C        1.435878000      1.820744000     -0.016653000
C        0.269475000      1.499080000      0.806007000
H        1.275766000      2.672226000     -0.695335000
H        2.343603000      1.932374000      0.597990000
H        1.824197000      0.798717000     -0.731733000
H        0.490639000      1.030288000      1.772916000
H       -0.545670000      2.227977000      0.888208000
O        2.317543000     -0.278853000     -1.340840000
H        1.550019000     -0.687864000     -1.771544000
I       -1.106956000     -0.211959000     -0.074818000
O        2.387186000     -1.474717000      1.069556000
H        1.431650000     -1.562301000      1.189698000
H        2.428500000     -1.067996000      0.149296000
13
n1-I-aPC
C       -2.575594000     -0.644902000      1.109588000
C       -2.428129000     -1.109794000     -0.338466000
H       -3.210347000      0.253726000      1.163629000
H       -3.034715000     -1.442442000      1.720788000
H       -1.586090000     -0.401053000      1.524362000
H       -1.792706000     -2.013185000     -0.378727000
H       -3.412690000     -1.364996000     -0.766798000
I        1.347378000     -0.143988000      0.032510000
O       -1.876016000     -0.091883000     -1.184992000
H       -0.905831000     -0.092204000     -0.996445000
O       -1.286438000      2.508337000      0.118807000
H       -1.732256000      1.787059000     -0.359502000
H       -0.414418000      2.100981000      0.272430000
13
n1-I-bPC
C        2.426703000     -1.110815000     -0.337138000
C        2.575516000     -0.642780000      1.109755000
H        1.789941000     -2.013284000     -0.374986000
H        3.410671000     -1.368468000     -0.765281000
H        3.211764000      0.254893000      1.161432000
H        1.586629000     -0.396479000      1.524438000
H        3.033662000     -1.439620000      1.722551000
I       -1.346864000     -0.144082000      0.032649000
O        1.875770000     -0.094148000     -1.185864000
H        0.905543000     -0.092933000     -0.997414000
O        1.285087000      2.509638000      0.117402000
H        1.731941000      1.788525000     -0.360016000
H        0.413448000      2.101381000      0.270881000
13
n1-I-c,dPC
C        3.192278000     -0.822826000     -0.553170000
C        2.351264000     -1.747932000     -0.035839000
H        2.804275000      0.103171000     -0.990060000
H        4.277079000     -0.974713000     -0.544287000
H        2.735801000     -2.673726000      0.405905000
H        1.993975000      0.345406000      1.473864000
H        1.266461000     -1.588800000     -0.044632000
H        0.548809000      0.780025000      1.434198000
I       -1.342027000     -0.186743000     -0.048512000
O        1.430380000      1.085797000      1.746278000
O        1.344124000      2.125824000     -1.048225000
H        1.511173000      2.049226000     -0.091709000
H        0.532571000      1.588348000     -1.122510000
16
n2-I-aRC
C        0.194432000      0.039100000     -0.124057000
H        0.420916000      0.870931000     -0.801459000
H        0.591473000      0.265238000      0.873761000
O        2.750642000      0.427840000      1.338020000
H        3.253010000      0.789809000      2.081177000
H        2.824773000      1.342262000      0.008590000
O        2.878380000      1.751098000     -0.923307000
H        3.301529000      1.029675000     -1.408554000
H        3.616851000     -0.598468000      0.568962000
O        4.148133000     -1.236058000     -0.052204000
H        4.997491000     -0.785586000     -0.137539000
C        0.704043000     -1.294672000     -0.641967000
H        1.804834000     -1.246058000     -0.673070000
H        0.417013000     -2.117073000      0.031245000
H        0.317341000     -1.514084000     -1.650331000
I       -1.984025000      0.036863000      0.052892000
16
n2-I-bRC
C        0.321693000     -0.925410000     -0.097898000
C        0.822065000     -1.100121000      1.326812000
H        0.194319000     -1.880750000     -0.626007000
H        0.967196000     -0.236856000     -0.672162000
H        0.910273000     -0.121691000      1.821412000
H        0.166728000     -1.759501000      1.919550000
H        1.831490000     -1.540637000      1.257104000
I       -1.667933000     -0.031376000     -0.137621000
O        3.928907000     -1.279135000     -0.268851000
H        4.461315000     -0.935581000      0.459283000
O        1.486188000      2.359558000      0.871790000
H        0.559840000      2.295472000      0.604457000
H        1.959203000      1.804270000      0.158269000
O        2.590568000      0.830391000     -0.949364000
H        3.423701000     -0.436960000     -0.580766000
H        3.018545000      1.341838000     -1.649325000
16
n2-I-cRC
C       -0.340545000      0.000114000      0.340399000
H       -0.747019000      0.900068000     -0.138018000
H       -0.746840000     -0.900813000     -0.136341000
C       -0.556102000      0.001458000      1.843352000
H       -1.651165000      0.001377000      1.983157000
H       -0.119144000     -0.893595000      2.314029000
H       -0.119490000      0.897544000      2.312387000
I        1.787315000     -0.000114000     -0.163736000
O       -3.390142000     -0.000127000      0.421801000
H       -4.338904000     -0.000386000      0.609651000
H       -3.005709000     -1.353550000     -0.235266000
O       -2.681065000     -2.223462000     -0.687927000
H       -2.796745000     -2.029048000     -1.626200000
H       -3.005654000      1.353183000     -0.236260000
O       -2.680959000      2.222691000     -0.689402000
H       -2.799823000      2.029015000     -1.627422000
16
n2-I-dRC
C       -0.347242000     -0.000289000      0.042720000
H       -0.671327000      0.904475000     -0.485669000
H       -0.671275000     -0.905260000     -0.485346000
O       -3.577034000      0.000522000      0.000627000
H       -4.471582000      0.000987000     -0.369108000
C       -0.801589000      0.000018000      1.491679000
H       -0.443156000      0.895885000      2.023384000
H       -1.905457000     -0.000535000      1.471126000
H       -0.442186000     -0.894999000      2.024164000
I        1.834012000     -0.000138000     -0.107842000
O       -2.596687000     -2.347066000     -0.483181000
H       -3.001966000     -1.411156000     -0.323180000
H       -2.777850000     -2.796740000      0.351318000
O       -2.594910000      2.347463000     -0.483191000
H       -3.000952000      1.411929000     -0.323156000
H       -2.774830000      2.796987000      0.351659000
16
n2-I-aTS
C       -0.401022000     -0.170841000     -0.345073000
H       -0.422310000      0.828710000     -0.762040000
H       -0.266426000     -1.004161000     -1.024317000
O       -2.411545000     -0.224969000     -1.068714000
H       -2.381854000     -0.130022000     -2.032994000
H       -3.097343000      1.092039000     -0.357382000
O       -3.535397000      1.828366000      0.176817000
H       -2.894314000      2.001683000      0.877549000
H       -3.773739000     -1.020080000     -0.329630000
O       -4.552028000     -1.244875000      0.246006000
H       -4.796066000     -0.360840000      0.555923000
C       -0.840531000     -0.421113000      1.080028000
H       -1.926514000     -0.595263000      1.098801000
H       -0.329750000     -1.303725000      1.489384000
H       -0.589074000      0.439296000      1.717540000
I        2.111669000      0.013885000     -0.008971000
16
n2-I-bTS
C        1.354736000      1.304843000     -0.585681000
C        2.455924000      1.732090000      0.349977000
H        1.746933000      0.663461000     -1.385495000
H        0.747106000      2.105247000     -1.013352000
H        2.104594000      2.493142000      1.054837000
H        2.853751000      0.871795000      0.909633000
H        3.288420000      2.133297000     -0.266954000
I        0.408225000     -1.090337000     -0.046482000
O       -0.171409000      1.895622000      0.847369000
H       -0.286784000      1.109412000      1.407078000
O       -3.451055000     -0.305897000      0.501238000
H       -2.625425000     -0.803628000      0.597238000
H       -3.123901000      0.520905000      0.082512000
O       -2.133204000      1.834549000     -0.836025000
H       -1.377303000      1.882697000     -0.135978000
H       -1.781931000      1.195728000     -1.472422000
16
n2-I-cTS
C        0.144003000      0.119725000     -0.177747000
H        0.420813000     -0.431939000      0.728698000
H        0.206585000     -0.497839000     -1.081543000
C        0.665148000      1.459517000     -0.287133000
H        2.000267000      1.226246000     -0.454233000
H        0.341334000      2.007626000     -1.184551000
H        0.574602000      2.068299000      0.623649000
I       -2.255989000     -0.119810000      0.108725000
O        3.254321000      0.992652000     -0.587030000
H        3.563320000      1.510253000     -1.344570000
H        3.289096000     -0.707565000     -0.807251000
O        3.304024000     -1.705037000     -0.791992000
H        2.412429000     -1.928695000     -0.495914000
H        4.453173000      0.505661000      0.699734000
O        5.021592000     -0.032025000      1.299203000
H        4.811400000     -0.922309000      0.981406000
16
n2-I-dTS
C        0.773124000      1.765737000     -0.514038000
H        1.736515000      2.200065000     -0.227151000
H        0.711941000      1.566794000     -1.589841000
C       -0.437626000      2.242825000      0.129589000
H       -1.151980000      1.251214000      0.616171000
H       -0.263194000      2.926150000      0.972455000
H       -1.185269000      2.611197000     -0.588602000
I        1.456094000     -0.468086000      0.109393000
O       -1.928984000      0.256424000      0.979571000
H       -1.325627000     -0.391266000      1.376955000
H       -1.955120000     -0.204699000     -0.687971000
O       -1.961593000     -0.475389000     -1.648475000
H       -1.091115000     -0.887664000     -1.736647000
H       -3.606512000     -0.313116000      0.771062000
O       -4.465161000     -0.667039000      0.428200000
H       -4.209686000     -0.913437000     -0.471920000
16
n2-I-aPC
C        2.294200000     -1.503716000     -0.361681000
H        1.538143000     -1.877405000     -1.073789000
H        3.048314000     -2.296742000     -0.214342000
O        1.675509000     -1.276584000      0.916315000
H        0.724929000     -1.095340000      0.724743000
H        1.605876000      0.638583000      1.589567000
O        1.143694000      1.482560000      1.753089000
H        0.229191000      1.224005000      1.526219000
H        0.012402000      1.979661000     -1.017683000
O        0.723964000      2.640791000     -0.940748000
H        1.051368000      2.447130000     -0.043276000
C        2.951453000     -0.238810000     -0.907894000
H        3.700673000      0.139583000     -0.193050000
H        3.462216000     -0.456877000     -1.862494000
H        2.203527000      0.548424000     -1.082688000
I       -1.460300000     -0.256038000     -0.086132000
16
n2-I-bPC
C       -2.652585000      0.670270000      0.240954000
C       -3.352539000     -0.566813000     -0.315371000
H       -2.128440000      0.414991000      1.179448000
H       -3.379283000      1.470848000      0.456333000
H       -3.878659000     -0.321612000     -1.251876000
H       -2.607099000     -1.351319000     -0.517486000
H       -4.084253000     -0.955913000      0.414176000
I        0.767826000     -1.033756000      0.074306000
O       -1.723068000      1.227445000     -0.701945000
H       -0.986100000      0.572992000     -0.751910000
O        2.521517000      2.201019000     -0.816703000
H        2.326698000      1.247772000     -0.818455000
H        1.822034000      2.526912000     -0.222066000
O        0.229362000      2.419662000      1.068599000
H       -0.498410000      2.281374000      0.431105000
H        0.527007000      1.497291000      1.189410000
16
n2-I-cPC
C        2.082756000     -2.118397000      0.676627000
H        1.270939000     -1.620002000      1.215055000
H        3.001540000     -2.364218000      1.218508000
O        2.734580000      0.981233000     -0.483001000
H        1.997793000      1.457324000     -0.922742000
C        1.937528000     -2.407844000     -0.635850000
H        2.439886000      0.056558000     -0.484916000
H        2.733270000     -2.900211000     -1.204071000
H        1.008564000     -2.141434000     -1.149370000
I       -1.353185000     -0.305052000     -0.007480000
O        0.948076000      1.930992000      1.693710000
H        1.704078000      1.565765000      1.197273000
H        0.236689000      1.296378000      1.470759000
O        0.433154000      2.518998000     -1.185882000
H        0.480172000      2.752619000     -0.240710000
H       -0.202342000      1.772632000     -1.146646000
16
n2-I-dPC
C       -3.082887000      0.459104000     -1.109372000
H       -4.176477000      0.488667000     -1.158280000
H       -2.563209000      1.349184000     -0.740296000
O       -1.457745000     -0.422130000      1.759739000
H       -0.587404000     -0.249548000      1.331106000
C       -2.394491000     -0.645479000     -1.479647000
H       -2.045816000     -0.448200000      0.986725000
H       -2.910812000     -1.542569000     -1.835648000
H       -1.301206000     -0.669807000     -1.420412000
I        1.347373000      0.192630000     -0.253670000
O       -0.237635000     -3.040548000      0.708407000
H       -0.749304000     -2.447936000      1.282845000
H        0.379918000     -2.408353000      0.297206000
O       -1.155664000      2.566151000      1.041486000
H       -1.412563000      1.797978000      1.577290000
H       -0.371255000      2.211668000      0.581016000
19
n3-I-aTS
C        0.218691000      0.038414000     -0.298845000
H        0.111302000     -0.883525000     -0.857952000
H        0.115586000      0.978475000     -0.828657000
O        2.182196000      0.026532000     -0.974388000
H        2.132218000      0.039119000     -1.943559000
H        2.445369000     -1.590143000     -0.472952000
O        2.635913000     -2.494801000     -0.097201000
H        1.922372000     -2.628144000      0.539565000
H        3.812071000      0.030168000     -0.214635000
O        4.605611000     -0.072146000      0.362026000
H        4.522294000     -1.002531000      0.616147000
C        0.606686000      0.023654000      1.163054000
H        1.703304000      0.024299000      1.255707000
H        0.211405000      0.913207000      1.670438000
H        0.194674000     -0.865555000      1.661427000
O        2.746352000      2.565215000     -0.033206000
H        3.533575000      2.322357000      0.473713000
H        2.492718000      1.697080000     -0.431743000
I       -2.368108000      0.007441000     -0.013407000
19
n3-I-cTS
C        0.151487000      0.311835000     -0.046720000
H       -0.034466000     -0.251273000     -0.969661000
H       -0.084602000     -0.256595000      0.861162000
C       -0.252307000      1.692673000     -0.053387000
H       -1.632703000      1.609544000     -0.089063000
H       -0.020552000      2.245640000      0.868221000
H        0.030415000      2.252007000     -0.957024000
H       -3.648329000      0.520976000      1.214584000
O       -4.047099000     -0.217036000      1.728965000
H       -3.534373000     -0.978669000      1.410812000
H       -3.718174000      0.466197000     -1.069742000
O       -4.206462000     -0.324205000     -1.442046000
H       -4.868866000     -0.470519000     -0.750216000
O       -2.481754000     -2.110462000     -0.107716000
H       -3.016076000     -1.538789000     -0.704387000
H       -1.608910000     -1.695185000     -0.121416000
O       -2.894450000      1.578392000     -0.112410000
H       -3.179203000      2.499647000     -0.197323000
I        2.546394000     -0.147991000      0.010761000
22
n4-I-aTS
C       -0.322123000     -0.342435000     -0.337373000
H       -0.155816000      0.555376000     -0.920348000
H       -0.231647000     -1.300880000     -0.836352000
C       -0.711932000     -0.270963000      1.121549000
H       -1.806598000     -0.203467000      1.209716000
H       -0.371100000     -1.171445000      1.649270000
H       -0.265090000      0.611188000      1.597810000
I        2.284014000     -0.388918000     -0.026148000
O       -2.256620000     -0.273891000     -1.042952000
O       -3.028073000     -2.540742000      0.209642000
H       -2.725122000     -1.753184000     -0.320878000
H       -3.515778000     -3.072985000     -0.430534000
O       -2.129123000      2.353092000     -0.397592000
H       -2.201807000      1.404877000     -0.688428000
H       -2.793659000      2.409185000      0.302535000
O        0.594916000      3.086766000      0.300561000
H       -0.316815000      2.814328000      0.077721000
H        1.118282000      2.270645000      0.246638000
O       -4.561362000      0.203469000      0.447179000
H       -4.512806000     -0.661304000      0.880516000
H       -3.838604000      0.113191000     -0.213657000
H       -2.189757000     -0.352059000     -2.007945000
22
n4-I-cTS
C        0.428304000      1.040753000     -0.339611000
H        0.813758000      1.877153000     -0.933868000
H        0.027388000      0.241707000     -0.969151000
C       -0.292882000      1.369357000      0.853788000
H       -1.571131000      1.618927000      0.339440000
H       -0.545523000      0.523887000      1.507685000
H        0.086965000      2.233756000      1.415599000
I        2.602984000     -0.094802000     -0.028398000
O       -2.759005000      1.638871000     -0.048935000
H       -2.956567000      2.579894000     -0.164674000
O       -4.939947000     -0.232758000     -0.477321000
H       -4.383417000      0.570285000     -0.410700000
H       -4.630950000     -0.705840000      0.317264000
O       -1.040378000     -1.996863000      0.246053000
H       -0.104665000     -1.747134000      0.299990000
H       -1.379563000     -1.510384000     -0.538728000
O       -3.131924000     -0.663417000      1.771671000
H       -2.378414000     -1.169284000      1.408264000
H       -2.991455000      0.226984000      1.398326000
O       -2.279893000     -0.470086000     -1.773166000
H       -3.197229000     -0.782015000     -1.681757000
H       -2.350717000      0.399930000     -1.314063000
2
OH- (PCM)
H        0.000000000      0.000000000     -0.863140000
O        0.000000000      0.000000000      0.107893000
5
OH-(H2O) (PCM)
H       -1.675973000      0.379268000      0.672715000
O       -1.276030000     -0.041982000     -0.103062000
O        1.261968000     -0.092879000      0.059159000
H        1.569753000      0.734069000     -0.334241000
H        0.218718000     -0.034448000      0.012756000
8
OH-(H2O)2 (PCM)
H       -0.002919000      1.631113000     -0.566812000
O       -0.002569000      0.887091000      0.052596000
O        2.229399000     -0.416440000      0.089737000
H        2.153877000     -1.095065000     -0.593469000
H        1.349137000      0.104528000      0.030992000
O       -2.156927000     -0.534271000     -0.074866000
H       -1.324820000      0.063067000     -0.031445000
H       -2.734502000     -0.194683000      0.620995000
11
OH-(H2O)3 (PCM)
O        0.050759000     -0.093885000      0.743084000
H        0.054508000     -0.108767000      1.710569000
H       -1.152282000     -0.972668000      0.131514000
O       -1.865863000     -1.540753000     -0.308147000
H       -2.646543000     -0.971992000     -0.327669000
H       -0.253687000      1.380206000      0.167336000
O       -0.396718000      2.292112000     -0.248717000
H       -1.354693000      2.359704000     -0.354258000
O        2.343464000     -0.806393000     -0.309160000
H        2.821324000      0.017500000     -0.471024000
H        1.478245000     -0.512633000      0.127056000
14
OH-(H2O)4 (PCM)
O        0.000094000     -0.000252000      0.785753000
H        0.000072000     -0.000289000      1.753828000
O        1.953917000     -1.586403000     -0.144291000
H        1.225035000     -1.017009000      0.235036000
H        2.556406000     -0.938714000     -0.535091000
O       -1.953465000      1.586389000     -0.144101000
H       -1.224719000      1.016790000      0.235167000
H       -2.556141000      0.938877000     -0.534908000
O        1.783870000      1.656724000     -0.301077000
H        1.412831000      2.548692000     -0.308366000
H        1.085670000      1.099299000      0.150975000
O       -1.784267000     -1.656376000     -0.301334000
H       -1.414558000     -2.548904000     -0.307095000
H       -1.085789000     -1.099401000      0.150852000
8
CH3CH2Cl (PCM)
C       -0.492004000      0.665930000      0.000003000
C       -1.608933000     -0.363675000      0.000003000
H       -0.507159000      1.297035000     -0.897232000
H       -0.507153000      1.297032000      0.897240000
H       -1.556228000     -0.999820000      0.895426000
H       -2.576876000      0.163268000      0.000006000
H       -1.556231000     -0.999815000     -0.895423000
Cl       1.135839000     -0.151249000     -0.000003000
8
CH3CH2Br (PCM)
C        1.022793000      0.694622000     -0.000008000
C        2.071001000     -0.405509000     -0.000007000
H        1.071569000      1.322602000      0.898040000
H        1.071562000      1.322594000     -0.898062000
H        1.979018000     -1.038150000     -0.894837000
H        3.071103000      0.058297000     -0.000014000
H        1.979026000     -1.038141000      0.894830000
Br      -0.792430000     -0.067482000      0.000004000
8
CH3CH2I (PCM)
C        1.396003000      0.704945000     -0.000013000
C        2.405599000     -0.434502000     -0.000011000
H        1.469392000      1.332744000      0.897581000
H        1.469381000      1.332732000     -0.897615000
H        2.292741000     -1.065510000     -0.893853000
H        3.423453000     -0.009334000     -0.000019000
H        2.292750000     -1.065498000      0.893841000
I       -0.636931000     -0.040524000      0.000004000
9
CH3CH2OH (PCM)
C        0.076472000      0.555594000     -0.000004000
C       -1.225365000     -0.226941000     -0.000001000
H        0.141217000      1.198865000     -0.894272000
H        0.141216000      1.198875000      0.894256000
H       -1.292173000     -0.864484000      0.894956000
H       -2.080285000      0.466589000     -0.000014000
H       -1.292164000     -0.864504000     -0.894945000
O        1.160574000     -0.400550000      0.000001000
H        1.990956000      0.097140000      0.000037000
6
CH2CH2 (PCM)
C       -0.675324000      0.000000000      0.000003000
C        0.675324000      0.000000000     -0.000003000
H       -1.243657000     -0.934217000     -0.000011000
H       -1.243657000      0.934217000      0.000023000
H        1.243657000      0.934217000      0.000011000
H        1.243657000     -0.934217000     -0.000023000
3
H2O (PCM)
O        0.000000000      0.000000000      0.119856000
H        0.000000000      0.759385000     -0.479426000
H        0.000000000     -0.759385000     -0.479426000
10
n0-Cl-a,b,c,dRC (PCM)
C        0.302070000     -0.416061000     -0.000024000
C       -0.473220000      0.888113000     -0.000002000
H        0.107119000     -1.017271000      0.896971000
H        0.107145000     -1.017226000     -0.897056000
H       -0.233134000      1.482150000     -0.894610000
H       -1.550838000      0.645700000     -0.000036000
H       -0.233181000      1.482093000      0.894656000
Cl       2.104066000     -0.114696000      0.000011000
O       -3.559875000     -0.232438000     -0.000013000
H       -4.460327000     -0.598418000      0.000152000
10
n0-Cl-aTS (PCM)
C        0.545044000      1.316929000     -0.000001000
C        0.354281000     -0.179557000      0.000040000
H        0.084033000      1.763917000     -0.892255000
H        0.084107000      1.764028000      0.892235000
H        1.621556000      1.534718000     -0.000031000
H        0.430370000     -0.733574000      0.927462000
H        0.430432000     -0.733664000     -0.927327000
Cl      -1.811107000     -0.275749000     -0.000010000
O        2.516006000     -0.529393000     -0.000030000
H        2.614331000     -1.496781000      0.000083000
10
n0-Cl-bTS (PCM)
C       -0.847222000     -0.370784000      0.724709000
C       -1.509087000     -1.019427000     -0.422928000
H       -0.224242000     -0.990600000      1.365924000
H       -1.329858000      0.480007000      1.190924000
H       -1.916663000     -0.289876000     -1.129611000
H       -0.875815000     -1.762132000     -0.920781000
H       -2.362402000     -1.555932000      0.051088000
Cl       1.540859000     -0.247061000     -0.064399000
O       -0.698459000      1.864786000     -0.118046000
H        0.239906000      1.741545000     -0.329074000
10
n0-Cl-cTS (PCM)
C        0.744616000      0.742000000     -0.022632000
C       -0.121578000     -0.420421000     -0.019415000
H        0.657789000      1.363281000     -0.927462000
H        0.679730000      1.351007000      0.892579000
H        2.010208000      0.197720000     -0.033262000
H       -0.076631000     -1.041845000      0.882762000
H       -0.104539000     -1.026760000     -0.932724000
Cl      -2.118543000     -0.031862000      0.014942000
O        3.193748000     -0.264242000     -0.085592000
H        3.560455000     -0.117282000      0.801114000
10
n0-Cl-dTS (PCM)
C       -0.888269000      1.321694000     -0.000115000
C        0.569295000      1.213599000      0.000142000
H       -1.278376000      1.796364000      0.912268000
H       -1.278091000      1.796504000     -0.912546000
H       -1.478346000      0.088651000     -0.000019000
H        1.097296000      1.530759000     -0.905578000
H        1.096897000      1.530467000      0.906195000
O       -2.024458000     -1.056094000     -0.000025000
H       -1.227365000     -1.611048000      0.000640000
Cl       1.245734000     -0.699688000     -0.000054000
10
n0-Cl-aPC (PCM)
C        1.362640000      1.242118000     -0.008333000
C        1.413302000     -0.273398000      0.079093000
H        0.322952000      1.587886000      0.097625000
H        1.966688000      1.695246000      0.792747000
H        1.748759000      1.585666000     -0.980303000
H        1.018306000     -0.618440000      1.050065000
H        0.805637000     -0.727789000     -0.721890000
Cl      -2.806876000     -0.135589000     -0.009314000
O        2.796281000     -0.673751000     -0.061762000
H        2.828651000     -1.639856000     -0.010377000
10
n0-Cl-bPC (PCM)
C        1.620561000     -0.361529000      0.430628000
C        1.884455000      1.013201000     -0.177271000
H        1.234326000     -0.253936000      1.460649000
H        2.553970000     -0.943190000      0.482860000
H        2.294287000      0.911430000     -1.194318000
H        0.951630000      1.596051000     -0.230152000
H        2.608945000      1.570977000      0.439140000
Cl      -2.127608000      0.181488000      0.039157000
O        0.708836000     -1.144267000     -0.359130000
H       -0.174609000     -0.722519000     -0.270947000
10
n0-Cl-c,dPC (PCM)
C        2.282597000     -0.544431000     -0.676690000
C        2.283420000     -0.549166000      0.675262000
H        1.439146000     -0.948756000     -1.243407000
H        3.124778000     -0.139092000     -1.244024000
H        3.126354000     -0.147770000      1.244252000
H        0.799609000      1.371787000      0.005912000
H        1.440509000     -0.957492000      1.239993000
H       -0.706055000      1.163557000      0.000612000
Cl      -2.140305000     -0.516340000     -0.000352000
O       -0.029408000      1.874640000      0.001402000
13
n1-Cl-aTS (PCM)
C       -0.063181000     -0.204690000      1.327195000
C       -0.288873000      0.437529000     -0.020037000
H       -0.791232000      0.173727000      2.057982000
H       -0.175221000     -1.295876000      1.257544000
H        0.950728000      0.033127000      1.676319000
H        0.042913000     -0.056630000     -0.925347000
H       -0.574065000      1.480363000     -0.085302000
Cl      -2.357781000     -0.214376000     -0.365568000
O        1.694912000      1.269997000     -0.079062000
H        1.716045000      1.760309000     -0.917281000
O        2.861818000     -1.026031000     -0.435698000
H        2.402548000     -0.121444000     -0.308999000
H        2.169033000     -1.677948000     -0.265127000
13
n1-Cl-cTS (PCM)
C        0.146283000      1.307172000     -0.124824000
C        0.581348000     -0.052130000      0.056238000
H        0.426911000      1.995468000      0.685794000
H        0.343503000      1.728608000     -1.121102000
H       -1.229671000      1.172618000     -0.037075000
H        0.339102000     -0.750951000     -0.751756000
H        0.417966000     -0.484444000      1.049795000
Cl       2.643887000     -0.353831000      0.011959000
O       -2.488903000      1.067570000     -0.007101000
H       -2.759742000      1.457353000      0.839178000
O       -2.778172000     -1.580238000     -0.099940000
H       -2.047423000     -1.944859000      0.416571000
H       -2.665914000     -0.587579000     -0.016870000
16
n2-Cl-aTS (PCM)
C       -0.528789000     -0.019577000     -0.266003000
H       -0.521035000     -0.926464000     -0.858915000
H       -0.561820000      0.931569000     -0.783435000
O        1.530258000      0.051744000     -0.775173000
H        1.527797000      0.074837000     -1.745673000
H        1.967484000     -1.428126000     -0.253328000
O        2.247753000     -2.333167000      0.091857000
H        1.455399000     -2.682736000      0.520829000
H        1.708076000      1.565449000     -0.191237000
O        1.732113000      2.480586000      0.229935000
H        2.491028000      2.913298000     -0.182923000
C       -0.265150000     -0.071774000      1.219261000
H        0.817448000     -0.051151000      1.403274000
H       -0.724682000      0.791692000      1.718646000
H       -0.683988000     -0.991405000      1.650588000
Cl      -2.752533000     -0.073068000     -0.198255000
16
n2-Cl-cTS (PCM)
C       -0.925144000      0.068472000     -0.059430000
H       -0.718479000     -0.622095000     -0.883165000
H       -0.848712000      1.121569000     -0.346396000
O        2.159074000      0.040974000      0.709944000
H        2.633206000      0.048795000      1.555778000
C       -0.418353000     -0.290363000      1.225994000
H        0.926944000     -0.107283000      0.974898000
H       -0.652340000      0.402262000      2.045474000
H       -0.517933000     -1.348149000      1.504004000
Cl      -3.057319000     -0.029166000     -0.273778000
O        1.826520000      2.389486000     -0.578818000
H        2.027098000      1.550721000     -0.083626000
H        2.694859000      2.770927000     -0.763426000
O        2.341629000     -2.169362000     -0.825489000
H        2.298368000     -1.378997000     -0.223334000
H        1.574614000     -2.699361000     -0.570461000
19
n3-Cl-aTS (PCM)
C       -1.327756000      0.308708000      0.293785000
H       -1.594565000      1.346454000      0.451800000
H       -1.379793000     -0.368679000      1.137356000
H        1.748135000      1.575430000      0.228179000
O        2.482042000      1.843727000     -0.389017000
H        2.818356000      0.982272000     -0.697264000
H        1.118452000     -0.546886000      1.243567000
O        1.511571000     -1.485004000      1.115582000
H        1.973173000     -1.680390000      1.942481000
C       -0.686593000     -0.127996000     -1.000586000
H       -0.866907000     -1.197065000     -1.175664000
H       -1.101205000      0.442672000     -1.842590000
H        0.395850000      0.047288000     -0.954627000
O        3.218014000     -0.933230000     -0.951014000
H        2.611779000     -1.214484000     -0.221312000
H        2.847454000     -1.344297000     -1.743794000
O        0.508604000      0.885178000      1.175421000
H        0.296555000      1.236901000      2.054198000
Cl      -3.443709000     -0.167580000     -0.222899000
19
n3-Cl-cTS (PCM)
C        1.118716000     -0.239738000      0.025210000
H        0.876698000      0.249168000      0.973705000
H        0.800188000      0.330795000     -0.852250000
C        0.953952000     -1.656470000     -0.031214000
H       -0.425362000     -1.702728000      0.029772000
H        1.217381000     -2.133304000     -0.984714000
H        1.297752000     -2.215799000      0.849178000
Cl       3.146738000      0.462055000     -0.027836000
H       -2.002678000     -0.618589000     -1.308671000
O       -2.084025000      0.103113000     -1.975172000
H       -1.862120000      0.897103000     -1.453505000
H       -1.863125000     -0.535664000      1.243197000
O       -1.825989000      0.275228000      1.834223000
H       -2.687151000      0.304641000      2.272915000
O       -1.527725000      2.232201000     -0.082111000
H       -1.600768000      1.592101000      0.665580000
H       -0.631605000      2.588172000     -0.010425000
O       -1.692803000     -1.690735000      0.077688000
H       -2.005434000     -2.592038000      0.247433000
22
n4-Cl-aTS (PCM)
C        0.510984000     -0.643685000     -0.294244000
H        0.869849000      0.190227000     -0.881264000
H        0.265190000     -1.560491000     -0.820007000
C        0.198555000     -0.507661000      1.176328000
H       -0.848813000     -0.202627000      1.307387000
H        0.349156000     -1.470232000      1.682850000
H        0.846884000      0.245326000      1.642395000
O       -1.361643000      0.074185000     -0.900808000
O       -2.430339000     -2.236103000      0.018254000
H       -2.069744000     -1.397472000     -0.376487000
H       -3.119474000     -2.511421000     -0.601128000
O       -0.262455000      2.438986000     -0.295391000
H       -0.738515000      1.586871000     -0.520439000
H       -0.751617000      2.797157000      0.458112000
O        2.524158000      2.073452000      0.135000000
H        1.555705000      2.180449000      0.024873000
H        2.667804000      1.111349000      0.130459000
O       -3.518031000      1.027474000      0.437427000
H       -3.908017000      0.229897000      0.820890000
H       -2.761344000      0.676084000     -0.099175000
H       -1.384347000      0.041814000     -1.871691000
Cl       2.656266000     -1.296048000     -0.079125000
22
n4-Cl-cTS (PCM)
C       -1.581499000     -0.252081000      0.270557000
H       -1.214120000      0.688903000     -0.152677000
H       -1.662542000     -0.209200000      1.361955000
O        1.380327000     -1.528261000      0.850626000
H        1.390963000     -2.342491000      1.376777000
C       -1.025015000     -1.464458000     -0.274037000
H        0.293120000     -1.489130000      0.318818000
H       -1.443652000     -2.391122000      0.146573000
H       -0.990583000     -1.508518000     -1.374354000
Cl      -3.589153000      0.077511000     -0.136655000
O        3.450868000     -0.868795000     -0.667556000
H        2.759499000     -1.179744000     -0.014771000
H        4.028764000     -0.285583000     -0.156397000
O        1.002495000      2.569500000     -0.233167000
H        0.189686000      3.050503000     -0.439607000
H        1.024065000      1.823477000     -0.876749000
O        1.311807000      0.943442000      2.139023000
H        1.152115000      1.537636000      1.381576000
H        1.328391000      0.047116000      1.732000000
O        1.238167000      0.329742000     -1.836156000
H        2.110182000     -0.012183000     -1.531630000
H        0.619494000     -0.313156000     -1.449659000
10
n0-Br-a,b,c,dRC (PCM)
C        0.408541000     -0.380796000      0.000683000
C        1.182622000      0.924813000      0.000183000
H        0.597666000     -0.983063000     -0.896622000
H        0.597074000     -0.982026000      0.898808000
H        0.943256000      1.520696000      0.893826000
H        2.260182000      0.680793000      0.000656000
H        0.943849000      1.519652000     -0.894313000
O        4.235388000     -0.266436000     -0.000310000
H        5.131917000     -0.642017000     -0.000231000
Br      -1.540115000     -0.064190000     -0.000138000
10
n0-Br-aTS (PCM)
C       -1.229290000      1.348584000      0.000002000
C       -0.951806000     -0.134903000     -0.000010000
H       -0.797132000      1.823870000      0.892104000
H       -0.797040000      1.823912000     -0.892032000
H       -2.317542000      1.499483000     -0.000053000
H       -1.005387000     -0.693142000     -0.926874000
H       -1.005395000     -0.693167000      0.926837000
Br       1.343594000     -0.129754000      0.000001000
O       -3.109407000     -0.614419000      0.000002000
H       -3.141447000     -1.586302000      0.000017000
10
n0-Br-bTS (PCM)
C       -1.342627000     -0.405189000      0.726441000
C       -1.935824000     -1.111297000     -0.429583000
H       -0.698801000     -0.984716000      1.385455000
H       -1.913733000      0.386288000      1.197215000
H       -2.380372000     -0.419358000     -1.152025000
H       -1.236950000     -1.804310000     -0.911821000
H       -2.756988000     -1.709655000      0.025630000
Br       1.148447000     -0.077644000     -0.029361000
O       -1.387617000      1.814449000     -0.122976000
H       -0.437173000      1.832611000     -0.314148000
10
n0-Br-cTS (PCM)
C       -1.456416000      0.729671000      0.000034000
C       -0.589571000     -0.430785000      0.000002000
H       -1.383952000      1.344577000      0.910064000
H       -1.383915000      1.344640000     -0.909953000
H       -2.693838000      0.190100000      0.000119000
H       -0.608879000     -1.043353000     -0.908618000
H       -0.608834000     -1.043391000      0.908596000
Br       1.558714000     -0.010374000     -0.000006000
O       -3.887096000     -0.330356000      0.000027000
H       -4.502897000      0.420043000     -0.000428000
10
n0-Br-dTS (PCM)
C       -1.774076000      1.054599000     -0.000439000
C       -0.374731000      1.465445000      0.000579000
H       -2.306631000      1.358655000      0.912639000
H       -2.304663000      1.357756000     -0.914976000
H       -1.902428000     -0.273331000     -0.000344000
H        0.017088000      1.938077000     -0.905803000
H        0.015891000      1.936575000      0.908260000
Br       1.050086000     -0.201119000     -0.000085000
O       -2.035164000     -1.571412000      0.000118000
H       -1.098098000     -1.827524000      0.001405000
10
n0-Br-aPC (PCM)
C       -1.229290000      1.348584000      0.000002000
C       -0.951806000     -0.134903000     -0.000010000
H       -0.797132000      1.823870000      0.892104000
H       -0.797040000      1.823912000     -0.892032000
H       -2.317542000      1.499483000     -0.000053000
H       -1.005387000     -0.693142000     -0.926874000
H       -1.005395000     -0.693167000      0.926837000
Br       1.343594000     -0.129754000      0.000001000
O       -3.109407000     -0.614419000      0.000002000
H       -3.141447000     -1.586302000      0.000017000
10
n0-Br-bPC (PCM)
C        2.315831000     -0.307942000      0.444375000
C        2.450492000      1.073545000     -0.189579000
H        1.890946000     -0.219845000      1.460809000
H        3.301171000     -0.790811000      0.533068000
H        2.899652000      0.994702000     -1.191975000
H        1.460714000      1.547362000     -0.281703000
H        3.091543000      1.719290000      0.433290000
O        1.510047000     -1.196926000     -0.350423000
H        0.594215000     -0.849244000     -0.305944000
Br      -1.540473000      0.073724000      0.017916000
10
n0-Br-c,dPC (PCM)
C       -2.463916000     -0.775494000      0.679952000
C       -2.572740000     -0.751897000     -0.667445000
H       -1.479446000     -0.750581000      1.155897000
H       -3.347230000     -0.820342000      1.323172000
H       -3.546795000     -0.776839000     -1.163979000
H       -1.711173000      1.604041000      0.022158000
H       -1.678659000     -0.708788000     -1.296023000
H       -0.200259000      1.514557000      0.007811000
Br       1.416927000     -0.236501000     -0.005991000
O       -0.926120000      2.172478000      0.010699000
13
n1-Br-aTS (PCM)
C        0.669943000      0.086443000      1.417346000
C        0.392693000      0.496984000     -0.009069000
H        0.004812000      0.622210000      2.108692000
H        0.509835000     -0.993034000      1.548888000
H        1.712770000      0.329838000      1.663723000
H        0.661521000     -0.158018000     -0.829505000
H        0.150559000      1.527230000     -0.241357000
Br      -1.839386000     -0.135897000     -0.167570000
O        2.415711000      1.217354000     -0.311441000
H        2.401291000      1.554214000     -1.222447000
O        3.434390000     -1.173359000     -0.345981000
H        3.029410000     -0.234204000     -0.345182000
H        2.731670000     -1.744348000     -0.008146000
13
n1-Br-cTS (PCM)
C        0.676310000     -1.375851000     -0.077754000
C        0.169602000     -0.033080000      0.020945000
H        0.451387000     -2.021064000      0.783897000
H        0.482467000     -1.876093000     -1.037405000
H        2.022096000     -1.167979000     -0.032432000
H        0.349153000      0.621870000     -0.838162000
H        0.320991000      0.475955000      0.979107000
Br      -2.054501000      0.166607000      0.005404000
O        3.298643000     -0.995590000     -0.036189000
H        3.613854000     -1.376957000      0.798631000
O        3.399434000      1.663195000     -0.080383000
H        2.647553000      1.963332000      0.447275000
H        3.359958000      0.662435000     -0.016628000
16
n2-Br-aTS (PCM)
C        0.144667000      0.004286000      0.210878000
H        0.131217000      0.916151000      0.796547000
H        0.115590000     -0.942649000      0.736659000
O        2.203982000     -0.038068000      0.778517000
H        2.166562000     -0.057765000      1.748480000
H        2.585938000      1.463423000      0.274789000
O        2.832362000      2.384505000     -0.053360000
H        2.066730000      2.669873000     -0.569482000
H        2.379688000     -1.558616000      0.212372000
O        2.404449000     -2.478238000     -0.198776000
H        3.151486000     -2.912599000      0.233574000
C        0.447431000      0.047445000     -1.267738000
H        1.536012000      0.047383000     -1.418017000
H        0.021927000     -0.830011000     -1.772885000
H        0.023469000      0.953506000     -1.722270000
Br      -2.207358000      0.028438000      0.103153000
16
n2-Br-cTS (PCM)
C        0.200085000      0.091937000      0.003869000
H        0.132297000      1.140077000     -0.302926000
H        0.031241000     -0.611358000     -0.817592000
O       -2.921556000      0.012789000      0.678109000
H       -3.423602000     -0.000113000      1.507678000
C       -0.353773000     -0.250798000      1.275629000
H       -1.677604000     -0.098197000      0.982618000
H       -0.249817000     -1.302365000      1.575408000
H       -0.153902000      0.456122000      2.092005000
Br       2.477626000      0.003041000     -0.139711000
O       -2.978627000     -2.220160000     -0.830393000
H       -2.981361000     -1.420339000     -0.238375000
H       -2.209715000     -2.726321000     -0.535709000
O       -2.870481000      2.335907000     -0.681019000
H       -2.900628000      1.503931000     -0.134929000
H       -2.196384000      2.876991000     -0.248866000
19
n3-Br-aTS (PCM)
C        0.362278000     -0.341125000     -0.218712000
H        0.559828000     -1.265178000     -0.752541000
H        0.146015000      0.540133000     -0.807001000
O        2.362532000      0.201788000     -0.745138000
H        2.383406000      0.159890000     -1.715468000
H        2.965967000     -1.221292000     -0.168709000
O        3.253434000     -2.092740000      0.240206000
H        4.058612000     -2.326925000     -0.239963000
H        1.947095000      1.696920000     -0.342728000
O        1.570778000      2.609682000     -0.104453000
H        2.046381000      2.871131000      0.695681000
C        0.635294000     -0.254892000      1.263793000
H        1.702434000     -0.049948000      1.426908000
H        0.044988000      0.548329000      1.723807000
H        0.380746000     -1.205159000      1.752535000
O       -1.228454000      2.671968000      0.167230000
H       -1.534012000      1.749777000      0.145454000
H       -0.249159000      2.613580000      0.105534000
Br      -1.945830000     -0.790307000     -0.130193000
19
n3-Br-cTS (PCM)
C       -0.398705000     -0.394886000     -0.037417000
H       -0.197671000      0.101116000     -0.991599000
H       -0.127032000      0.209024000      0.833133000
C       -0.124548000     -1.794792000      0.034689000
H        1.237365000     -1.728345000     -0.024757000
H       -0.351075000     -2.280571000      0.993125000
H       -0.423624000     -2.389484000     -0.838770000
H        2.715558000     -0.505156000      1.310462000
O        2.722885000      0.222714000      1.975699000
H        2.427306000      0.990452000      1.451426000
H        2.568285000     -0.442891000     -1.238199000
O        2.449583000      0.359921000     -1.830902000
H        3.302435000      0.473387000     -2.272180000
O        1.963937000      2.286948000      0.076657000
H        2.099536000      1.653211000     -0.667895000
H        1.037292000      2.553213000      0.003030000
O        2.516584000     -1.603220000     -0.072629000
H        2.911647000     -2.471887000     -0.240783000
Br      -2.608126000      0.195574000      0.014536000
22
n4-Br-aTS (PCM)
C        0.080310000     -0.393007000     -0.266013000
H        0.270059000      0.487790000     -0.864544000
H        0.017814000     -1.346641000     -0.779938000
C       -0.261385000     -0.299104000      1.201875000
H       -1.348893000     -0.191201000      1.320647000
H        0.059400000     -1.210029000      1.724526000
H        0.231313000      0.566802000      1.662485000
O       -1.903724000     -0.070334000     -0.890827000
O       -2.427229000     -2.561824000      0.027626000
H       -2.269111000     -1.660517000     -0.361953000
H       -3.078444000     -2.963256000     -0.563161000
O       -1.318341000      2.470738000     -0.303103000
H       -1.603352000      1.535391000     -0.522919000
H       -1.872942000      2.721884000      0.448372000
O        1.464889000      2.745975000      0.138218000
H        0.498918000      2.620278000      0.021073000
H        1.832748000      1.845990000      0.143886000
O       -4.229318000      0.439369000      0.401462000
H       -4.475339000     -0.415247000      0.781059000
H       -3.407703000      0.235310000     -0.116092000
H       -1.908409000     -0.116006000     -1.861532000
Br       2.441433000     -0.632837000     -0.046688000
22
n4-Br-cTS (PCM)
C       -0.370595000     -0.872564000      0.697788000
H        0.117533000      0.094766000      0.556731000
H       -0.600451000     -1.081851000      1.747454000
O        2.656222000     -1.585135000      0.335281000
H        3.188227000     -2.394952000      0.357152000
C        0.088822000     -1.965201000     -0.101325000
H        1.401609000     -1.889770000      0.230186000
H       -0.348779000     -2.945715000      0.123760000
H        0.176470000     -1.766566000     -1.178220000
O        2.335034000     -0.258289000     -1.937878000
H        2.555548000     -0.768299000     -1.101883000
H        3.111792000      0.293469000     -2.103424000
O        1.016921000      2.561073000      0.562512000
H        0.251993000      2.833876000      1.087900000
H        0.628351000      2.203993000     -0.269909000
O        2.774875000      0.685222000      1.895854000
H        2.167947000      1.285257000      1.422633000
H        2.766328000     -0.147449000      1.367582000
O        0.113427000      1.363108000     -1.764328000
H        0.849333000      0.709450000     -1.846757000
H       -0.667600000      0.849301000     -1.494714000
Br      -2.430843000     -0.067907000      0.136891000
10
n0-I-a,c,dRC (PCM)
C        1.676974000      0.888447000      0.000261000
C        0.877124000     -0.405190000      0.000177000
H        1.450236000      1.490570000     -0.892790000
H        1.450017000      1.490589000      0.893244000
H        2.751241000      0.628756000      0.000393000
H        1.055839000     -1.012163000      0.897619000
H        1.056029000     -1.012163000     -0.897227000
O        4.762690000     -0.249712000     -0.000184000
H        5.658097000     -0.627989000      0.000124000
I       -1.261275000     -0.035084000     -0.000047000
10
n0-I-bRC (PCM)
C        0.916585000      0.768406000      0.569495000
C        1.147620000      2.017214000     -0.270489000
H        0.765863000      1.003193000      1.632041000
H        1.710385000      0.015378000      0.437264000
H        1.260413000      1.761700000     -1.335003000
H        0.324323000      2.740159000     -0.167359000
H        2.079488000      2.502475000      0.067862000
O        3.206002000     -1.231264000     -0.083354000
H        3.887252000     -1.907199000     -0.235997000
I       -0.906811000     -0.244893000     -0.028793000
10
n0-I-aTS (PCM)
C       -1.701294000      1.356992000     -0.000023000
C       -1.381518000     -0.119598000      0.000008000
H       -1.286254000      1.847908000      0.891751000
H       -1.286311000      1.847850000     -0.891856000
H       -2.794625000      1.472232000      0.000022000
H       -1.425659000     -0.680248000     -0.926541000
H       -1.425668000     -0.680207000      0.926582000
O       -3.535288000     -0.663352000      0.000055000
H       -3.523601000     -1.635834000     -0.000362000
I        1.104175000     -0.080929000      0.000001000
10
n0-I-bTS (PCM)
C       -1.613193000     -0.464562000      0.686351000
C       -2.527085000     -0.895801000     -0.412661000
H       -1.019594000     -1.285230000      1.092223000
H       -2.015211000      0.180962000      1.463942000
H       -3.244272000     -0.115658000     -0.684367000
H       -1.966858000     -1.210178000     -1.305546000
H       -3.060198000     -1.796013000     -0.041416000
O       -1.750759000      1.651195000     -0.075191000
H       -0.814380000      1.891840000      0.007004000
I        0.961665000     -0.051191000     -0.029669000
10
n0-I-cTS (PCM)
C        1.947250000      0.723516000     -0.024029000
C        1.080641000     -0.439501000     -0.000568000
H        1.871851000      1.324200000     -0.943221000
H        1.878298000      1.355710000      0.874554000
H        3.171360000      0.195355000     -0.013329000
H        1.104641000     -1.037610000      0.918190000
H        1.096452000     -1.068631000     -0.898499000
O        4.387757000     -0.320678000     -0.022060000
H        4.980371000      0.390860000      0.269689000
I       -1.271177000     -0.005633000      0.002201000
10
n0-I-dTS (PCM)
C       -2.243347000      0.928811000      0.000076000
C       -0.906605000      1.507496000     -0.000084000
H       -2.808049000      1.160239000      0.915499000
H       -2.808106000      1.159982000     -0.915377000
H       -2.223479000     -0.387070000      0.000105000
H       -0.570972000      2.020157000     -0.907377000
H       -0.570796000      2.020397000      0.907010000
O       -2.237635000     -1.711828000      0.000009000
H       -1.285982000     -1.906539000     -0.000363000
I        0.888079000     -0.094158000      0.000009000
13
n1-I-aTS (PCM)
C        1.197593000      0.203431000      1.434385000
C        0.888022000      0.525322000     -0.009726000
H        0.572426000      0.803808000      2.109768000
H        1.014860000     -0.859306000      1.647621000
H        2.255059000      0.433506000      1.629397000
H        1.120298000     -0.188863000     -0.791808000
H        0.668748000      1.544850000     -0.305244000
I       -1.550217000     -0.094385000     -0.102529000
O        2.925137000      1.177451000     -0.416263000
H        2.879472000      1.442052000     -1.349993000
O        3.880972000     -1.239135000     -0.309939000
H        3.499258000     -0.292321000     -0.362182000
H        3.188835000     -1.760341000      0.118119000
13
n1-I-cTS (PCM)
C        1.258580000     -1.392662000     -0.091941000
C        0.709087000     -0.066069000      0.032659000
H        1.045597000     -2.064919000      0.752071000
H        1.084485000     -1.878444000     -1.062950000
H        2.585699000     -1.153884000     -0.034974000
H        0.876307000      0.613537000     -0.810358000
H        0.839254000      0.426285000      1.003312000
I       -1.716081000      0.101003000      0.003564000
O        3.872159000     -0.948455000     -0.029225000
H        4.185057000     -1.312186000      0.814467000
O        3.836271000      1.710789000     -0.075992000
H        3.011528000      1.961424000      0.360924000
H        3.850948000      0.708762000     -0.013925000
16
n2-I-aTS (PCM)
C        0.647777000     -0.000090000      0.186728000
H        0.624312000      0.908523000      0.777975000
H        0.614951000     -0.949689000      0.708550000
O        2.704216000     -0.038399000      0.790611000
H        2.639741000     -0.058000000      1.759296000
H        3.087331000      1.465619000      0.291689000
O        3.337594000      2.386531000     -0.033032000
H        2.580766000      2.669980000     -0.562990000
H        2.878017000     -1.560118000      0.225823000
O        2.903816000     -2.480098000     -0.183874000
H        3.663372000     -2.905940000      0.234921000
C        0.974566000      0.051522000     -1.287994000
H        2.066823000      0.052688000     -1.415507000
H        0.561566000     -0.822896000     -1.808569000
H        0.561201000      0.959635000     -1.748133000
I       -1.897682000      0.018629000      0.067074000
16
n2-I-cTS (PCM)
C       -0.367464000      0.000976000      0.017485000
H       -0.478950000      0.916330000     -0.572859000
H       -0.479831000     -0.910686000     -0.578381000
O       -3.506190000      0.000062000      0.626951000
H       -4.036683000     -0.000179000      1.438863000
C       -0.949893000     -0.002727000      1.325691000
H       -2.260670000     -0.001159000      0.982047000
H       -0.807040000     -0.921120000      1.911398000
H       -0.806266000      0.911970000      1.916960000
I        2.107998000      0.000081000     -0.088017000
O       -3.410639000     -2.297962000     -0.772882000
H       -3.465075000     -1.474177000     -0.216422000
H       -2.701359000     -2.811195000     -0.363419000
O       -3.410491000      2.299141000     -0.770983000
H       -3.464810000      1.474863000     -0.215217000
H       -2.700517000      2.811634000     -0.361796000
19
n3-I-aTS (PCM)
C        0.693169000     -0.326078000     -0.214159000
H        0.723746000     -1.264343000     -0.759490000
H        0.607251000      0.583564000     -0.794360000
O        2.743707000     -0.121872000     -0.803831000
H        2.716546000     -0.175243000     -1.773426000
H        3.307947000     -1.548714000     -0.211424000
O        3.671401000     -2.406600000      0.165647000
H        2.909679000     -2.825900000      0.587513000
H        2.622842000      1.414886000     -0.391491000
O        2.436008000      2.380672000     -0.135628000
H        2.976279000      2.536565000      0.650882000
C        1.018886000     -0.293118000      1.261687000
H        2.110173000     -0.250921000      1.390342000
H        0.573740000      0.586812000      1.744574000
H        0.639452000     -1.195516000      1.760694000
O       -0.268032000      2.998357000      0.212258000
H       -0.761313000      2.161909000      0.202907000
H        0.676233000      2.736792000      0.122416000
I       -1.849803000     -0.412248000     -0.081545000
19
n3-I-cTS (PCM)
C        0.140763000     -0.455729000     -0.043142000
H        0.325515000      0.041693000     -1.000420000
H        0.393508000      0.164437000      0.822247000
C        0.473472000     -1.845694000      0.038118000
H        1.822614000     -1.730753000     -0.024996000
H        0.264990000     -2.334696000      0.999263000
H        0.193428000     -2.458952000     -0.829122000
H        3.246729000     -0.455806000      1.311291000
O        3.214828000      0.268518000      1.979817000
H        2.892512000      1.025362000      1.455491000
H        3.098136000     -0.392735000     -1.239335000
O        2.941872000      0.405170000     -1.830530000
H        3.787275000      0.556463000     -2.274835000
O        2.387724000      2.308953000      0.082078000
H        2.544928000      1.680873000     -0.663116000
H        1.453101000      2.545471000      0.006974000
O        3.105008000     -1.554738000     -0.076678000
H        3.533059000     -2.407008000     -0.248475000
I       -2.272390000      0.116056000      0.009013000
22
n4-I-aTS (PCM)
C       -0.336719000     -0.320791000     -0.257083000
H       -0.216054000      0.573425000     -0.855514000
H       -0.314168000     -1.275896000     -0.772163000
C       -0.697691000     -0.252422000      1.209056000
H       -1.792185000     -0.215875000      1.312961000
H       -0.326737000     -1.140445000      1.737807000
H       -0.271115000      0.643343000      1.678820000
I        2.233848000     -0.375737000     -0.032857000
O       -2.340409000     -0.182699000     -0.902216000
O       -2.643302000     -2.699544000      0.047342000
H       -2.565478000     -1.792263000     -0.352114000
H       -3.276998000     -3.154720000     -0.523227000
O       -2.034167000      2.403084000     -0.322269000
H       -2.207243000      1.440877000     -0.544610000
H       -2.634550000      2.591787000      0.412164000
O        0.668257000      3.020917000      0.159904000
H       -0.271005000      2.767172000      0.026906000
H        1.154714000      2.179849000      0.166447000
O       -4.700062000      0.165345000      0.385890000
H       -4.874743000     -0.692567000      0.796506000
H       -3.868064000      0.010803000     -0.131169000
H       -2.326398000     -0.239005000     -1.872429000
22
n4-I-cTS (PCM)
C       -0.083236000     -0.858721000     -0.682429000
H       -0.544090000      0.115420000     -0.502382000
H        0.130717000     -1.032679000     -1.742271000
O       -3.132502000     -1.527958000     -0.420775000
H       -3.672910000     -2.329105000     -0.495789000
C       -0.582316000     -1.968329000      0.073643000
H       -1.878823000     -1.856818000     -0.281266000
H       -0.170532000     -2.952892000     -0.182034000
H       -0.672950000     -1.809052000      1.157158000
O       -2.910942000     -0.287222000      1.902858000
H       -3.093084000     -0.766706000      1.038501000
H       -3.700091000      0.249163000      2.060031000
O       -1.313073000      2.560228000     -0.571503000
H       -0.478361000      2.733660000     -1.029053000
H       -1.039602000      2.192453000      0.301095000
O       -3.096280000      0.752625000     -1.975994000
H       -2.483631000      1.328918000     -1.481300000
H       -3.136525000     -0.081190000     -1.450891000
O       -0.703699000      1.342139000      1.839338000
H       -1.447993000      0.692373000      1.882171000
H        0.094153000      0.816150000      1.662617000
I        2.176207000     -0.057658000     -0.065571000

Below are less stable structures
16
n2-Cl-aTS-2
O        1.718460000     -1.630813000     -0.468878000
O        0.119482000      2.513243000      0.021411000
H       -0.643058000      1.915470000     -0.049396000
H        0.900127000      1.923635000     -0.049954000
C       -0.258646000     -0.910902000     -0.185178000
H       -0.575631000     -1.830547000     -0.663704000
H        0.104327000     -0.110558000     -0.814477000
O        2.440260000      0.815349000     -0.135356000
H        2.215959000     -0.184742000     -0.289086000
H        2.878167000      0.818366000      0.724727000
C       -0.068687000     -0.875232000      1.312946000
H       -0.898227000     -1.401809000      1.806751000
H        0.881912000     -1.368319000      1.562273000
H       -0.055168000      0.163493000      1.670372000
H        1.828703000     -1.843706000     -1.409505000
Cl      -2.288161000     -0.055689000     -0.270119000
16
n2-Cl-cTS-2
C       -1.180740000      0.145670000      0.040688000
H       -1.023178000      0.467687000     -0.995824000
H       -1.340178000      0.990082000      0.722220000
O        2.080688000      0.311683000      0.590826000
H        2.294861000      0.371018000      1.533942000
C       -0.293778000     -0.883520000      0.516250000
H        0.994938000     -0.204229000      0.567495000
H       -0.489478000     -1.218405000      1.546382000
H       -0.162744000     -1.730439000     -0.174145000
Cl      -3.177474000     -0.357665000     -0.170261000
O        3.449386000     -1.787414000     -0.550037000
H        3.022744000     -0.988919000     -0.146655000
H        2.689909000     -2.359345000     -0.717214000
O        1.324397000      2.803264000     -0.329928000
H        1.658626000      1.926943000     -0.010984000
H        0.382895000      2.632745000     -0.459308000
16
n2-Cl-cTS-3
C       -0.243404000     -0.360662000     -0.354384000
H        0.362768000     -1.203582000     -0.706569000
H       -0.582077000      0.261273000     -1.192045000
C        0.313320000      0.365072000      0.775203000
H        1.434030000      0.932978000      0.238433000
H       -0.321660000      1.187615000      1.142231000
H        0.624632000     -0.284013000      1.608512000
O        2.498579000      1.406671000     -0.302566000
H        2.827786000      2.098347000      0.290606000
H        3.313776000     -1.339055000      0.499399000
O        3.915889000     -0.855633000     -0.079860000
H        3.442371000      0.024464000     -0.188628000
O       -3.043090000      1.759510000     -0.117718000
H       -2.163177000      2.104779000      0.084269000
H       -2.901663000      0.796276000     -0.061277000
Cl      -1.966312000     -1.358231000     -0.014041000
19
n3-Cl-aTS-2
C       -1.013073000      0.062345000     -0.322719000
H       -1.144910000     -0.859011000     -0.876266000
H       -1.125454000      1.003534000     -0.846950000
O        0.914273000      0.037598000     -0.952412000
H        0.874689000      0.055791000     -1.921793000
H        1.151023000     -1.593755000     -0.466580000
O        1.318712000     -2.505376000     -0.098545000
H        0.595911000     -2.626674000      0.530288000
H        2.554153000     -0.019622000     -0.200901000
O        3.355031000     -0.154761000      0.357958000
H        3.240469000     -1.082136000      0.611123000
C       -0.662097000      0.044597000      1.147551000
H        0.429578000      0.034649000      1.280318000
H       -1.072127000      0.936895000      1.638132000
H       -1.104464000     -0.839708000      1.628366000
Cl      -3.285001000      0.055078000     -0.038911000
O        1.633887000      2.553794000     -0.023122000
H        2.407838000      2.258398000      0.476533000
H        1.314113000      1.703618000     -0.410818000
19
n3-Cl-aTS-3
C        1.312549000      0.434325000     -0.180075000
H        1.605165000      1.448529000      0.062596000
H        1.406452000      0.092963000     -1.202274000
H       -1.875497000      1.588092000      0.313178000
O       -2.654702000      1.605928000      0.919055000
H       -2.923049000      0.672722000      0.941489000
H       -1.188718000     -0.025218000     -1.368442000
O       -1.659862000     -0.899636000     -1.637945000
H       -2.338199000     -0.610149000     -2.261075000
C        0.669056000     -0.433176000      0.876349000
H        0.618059000     -1.475779000      0.531607000
H        1.262736000     -0.400368000      1.799423000
H       -0.343113000     -0.059111000      1.085519000
Cl       3.452468000     -0.225075000      0.136449000
O       -2.931614000     -1.467100000      0.740892000
H       -2.474989000     -1.326331000     -0.125369000
H       -2.203782000     -1.678602000      1.339341000
O       -0.485840000      1.226133000     -0.788630000
H       -0.270492000      1.870034000     -1.480256000
19
n3-Cl-aTS-4
C       -0.440860000     -0.430071000     -0.364979000
H       -0.179839000     -1.390218000     -0.791408000
H       -0.784285000      0.345799000     -1.038349000
O        1.466706000      0.131935000     -1.070960000
H        1.478749000      0.040697000     -2.035734000
H        2.514217000     -0.920151000     -0.348460000
O        3.148571000     -1.490349000      0.189993000
H        2.589931000     -1.826411000      0.901961000
H        2.518023000      1.298897000     -0.333508000
O        3.178843000      1.764160000      0.245563000
H        3.693617000      1.008304000      0.562546000
C       -0.078032000     -0.098384000      1.064368000
H        0.907072000      0.387049000      1.096213000
H       -0.827775000      0.575735000      1.501970000
H       -0.064661000     -1.015269000      1.671740000
Cl      -2.511268000     -1.117339000     -0.021602000
O       -2.932628000      2.118219000      0.000144000
H       -2.940335000      1.140151000      0.006282000
H       -1.991752000      2.329177000      0.059722000
19
n3-Cl-cTS-2
C       -1.652003000      0.112586000      0.072771000
H       -1.327082000      0.259498000     -0.963674000
H       -1.761344000      1.046839000      0.634545000
O        1.447857000     -0.213796000      1.106929000
H        1.581613000     -0.283187000      2.063727000
C       -1.077291000     -0.991758000      0.768392000
H        0.324020000     -0.533058000      0.948767000
H       -1.440415000     -1.147960000      1.794323000
H       -0.982331000     -1.923525000      0.194791000
Cl      -3.727582000     -0.016669000     -0.416754000
O        2.677309000     -2.151817000     -0.726936000
H        2.148460000     -1.695108000     -0.045445000
H        3.193966000     -1.413088000     -1.083780000
O        1.061859000      2.315493000     -0.021075000
H        1.143820000      1.461825000      0.465316000
H        0.201815000      2.237810000     -0.454161000
O        3.630960000      0.758769000     -0.473243000
H        3.104917000      1.514013000     -0.778657000
H        3.013326000      0.365148000      0.176684000
19
n3-Cl-cTS-3
C       -0.639658000     -0.551785000     -0.043669000
H       -0.176591000     -0.927079000      0.876645000
H       -0.413513000     -1.180758000     -0.912613000
C       -0.515201000      0.870029000     -0.260369000
H        0.867923000      0.986427000     -0.481063000
H       -0.991246000      1.239707000     -1.181333000
H       -0.731936000      1.495215000      0.618169000
O        2.095204000      1.060503000     -0.658249000
H        2.228222000      1.574006000     -1.467937000
H        2.631327000     -0.572661000     -0.764081000
O        2.962162000     -1.509982000     -0.691739000
H        2.203061000     -1.982190000     -0.327079000
H        3.445536000      1.043552000      0.596852000
O        4.173674000      0.733780000      1.181938000
H        4.221420000     -0.196929000      0.918291000
Cl      -2.522359000     -1.304980000      0.309555000
O       -3.839759000      1.714606000      0.002201000
H       -3.669393000      0.762107000      0.118298000
H       -2.935795000      2.042536000     -0.105565000
22
n4-Cl-aTS-2
C        1.829145000     -0.462819000      0.030885000
H        1.932375000     -1.161340000     -0.789690000
H        1.905678000     -0.831317000      1.045149000
C        1.482528000      0.981783000     -0.242320000
H        0.398405000      1.078964000     -0.387290000
H        1.802557000      1.611991000      0.599345000
H        2.002465000      1.327362000     -1.145966000
Cl       4.075712000     -0.209091000      0.034450000
O       -0.127616000     -1.065556000      0.126385000
H       -0.078705000     -2.018894000      0.295734000
O       -1.890826000      0.216860000      1.671592000
H       -1.177999000     -0.303702000      1.191855000
H       -2.698727000     -0.248145000      1.387550000
O       -1.988147000     -0.253468000     -1.626412000
H       -1.236316000     -0.607501000     -1.065836000
H       -2.019656000      0.686349000     -1.368813000
O       -3.931464000     -1.245820000      0.037977000
H       -3.287856000     -0.910888000     -0.640246000
H       -3.715881000     -2.184515000      0.102326000
O       -2.038656000      2.300889000     -0.098958000
H       -1.980376000      1.621820000      0.623331000
H       -1.189432000      2.757340000     -0.049174000
22
n4-Cl-cTS-2
C       -2.321155000     -0.653477000      0.209681000
H       -2.277833000     -0.735604000      1.303391000
H       -2.560862000     -1.618181000     -0.256226000
O        0.793684000     -1.547037000      0.390927000
H        0.358740000     -2.342606000      0.729155000
C       -1.210990000      0.059616000     -0.396734000
H       -0.074120000     -0.871633000      0.030265000
H       -1.307461000      0.151266000     -1.491830000
H       -1.020726000      1.041733000      0.066713000
O        3.227424000     -1.341812000     -0.845003000
H        2.351999000     -1.649545000     -0.507999000
H        3.553392000     -0.889642000     -0.045536000
O        1.864032000      2.420274000      0.458543000
H        0.944205000      2.481209000      0.748841000
H        1.794961000      1.910993000     -0.384717000
O        2.784236000     -0.043226000      1.767222000
H        2.551279000      0.852833000      1.458536000
H        2.013843000     -0.575085000      1.472228000
O        1.613848000      0.779737000     -1.769753000
H        2.267669000      0.070370000     -1.577939000
H        0.773241000      0.366579000     -1.503152000
Cl      -4.143602000      0.189823000      0.062653000
22
n4-Cl-cTS-3
C       -1.987452000     -0.532561000      0.566680000
H       -2.330347000     -0.635221000      1.601936000
H       -1.944422000     -1.489780000      0.036068000
C       -0.925043000      0.388360000      0.331205000
H        0.269295000     -0.345749000      0.929740000
H       -0.607619000      0.502943000     -0.716006000
H       -0.980939000      1.340904000      0.876030000
O        1.244440000     -0.858150000      1.258373000
O        0.880977000     -2.391763000     -1.102193000
H        0.918072000     -1.967130000     -0.218133000
H        0.187557000     -1.891769000     -1.552999000
O        2.703757000      1.487573000      0.519184000
H        2.144050000      0.817243000      0.960434000
H        3.225891000      0.925296000     -0.076916000
O        0.907091000      3.277888000     -0.796018000
H        1.541456000      2.675787000     -0.355103000
H        0.073989000      2.790739000     -0.744795000
O        3.570188000     -1.229601000     -0.402394000
H        3.014901000     -1.642614000     -1.083149000
H        2.937528000     -1.192107000      0.341150000
H        1.061363000     -1.182963000      2.152120000
Cl      -3.911026000     -0.007527000     -0.197253000
16
n2-Br-aTS-2
O        2.252410000     -1.665558000     -0.488452000
O        0.777462000      2.540061000      0.071751000
H       -0.014168000      1.980258000      0.024803000
H        1.526876000      1.916641000     -0.046530000
C        0.270653000     -0.916216000     -0.116092000
H       -0.057935000     -1.843092000     -0.572684000
H        0.621588000     -0.128643000     -0.769176000
O        3.003916000      0.772682000     -0.225200000
H        2.761521000     -0.229239000     -0.354309000
H        3.518700000      0.777888000      0.591126000
C        0.536885000     -0.868535000      1.370199000
H       -0.253526000     -1.407184000      1.912975000
H        1.508350000     -1.345403000      1.566310000
H        0.554642000      0.171770000      1.723184000
H        2.319855000     -1.895078000     -1.429232000
Br      -1.874327000     -0.013340000     -0.143883000
16
n2-Br-cTS-2
C        0.398391000      0.261347000      0.090014000
H        0.509295000      1.128953000      0.750894000
H        0.244529000      0.547111000     -0.957110000
O       -2.868896000      0.251539000      0.588035000
H       -3.117600000      0.306728000      1.523041000
C       -0.436694000     -0.803581000      0.581543000
H       -1.717636000     -0.216751000      0.597241000
H       -0.511304000     -1.674086000     -0.087052000
H       -0.237136000     -1.101255000      1.621991000
Br       2.568595000     -0.166660000     -0.095317000
O       -4.137572000     -1.875889000     -0.584454000
H       -3.738461000     -1.068549000     -0.165852000
H       -3.360596000     -2.421160000     -0.759183000
O       -2.235124000      2.758897000     -0.345881000
H       -2.525599000      1.868166000     -0.018578000
H       -1.283763000      2.640964000     -0.460227000
16
n2-Br-cTS-3
C        0.256132000     -0.097908000     -0.280507000
H        0.726378000     -1.029921000     -0.614272000
H        0.049988000      0.565633000     -1.128854000
C        0.874969000      0.529070000      0.875766000
H        2.052267000      0.927057000      0.386036000
H        0.355019000      1.430850000      1.236196000
H        1.061881000     -0.165862000      1.709047000
O        3.202917000      1.265926000     -0.159342000
H        3.689030000      1.801909000      0.485009000
H        3.505123000     -1.644081000      0.353690000
O        4.115706000     -1.241460000     -0.276181000
H        3.834690000     -0.274502000     -0.256332000
O       -1.982693000      2.608126000     -0.266890000
H       -1.032153000      2.702577000     -0.117041000
H       -2.116661000      1.649345000     -0.157927000
Br      -1.759989000     -0.846020000      0.004349000
19
n3-Br-aTS-2
C       -0.316700000      0.047298000     -0.308618000
H       -0.433023000     -0.874908000     -0.864479000
H       -0.427074000      0.987527000     -0.835484000
O        1.629756000      0.034163000     -0.963818000
H        1.585477000      0.049971000     -1.933054000
H        1.871418000     -1.591568000     -0.474867000
O        2.043273000     -2.502360000     -0.105572000
H        1.321331000     -2.627450000      0.523448000
H        3.259264000      0.002055000     -0.201493000
O        4.053748000     -0.119329000      0.370097000
H        3.952106000     -1.048757000      0.621030000
C        0.054641000      0.032967000      1.156733000
H        1.148883000      0.032555000      1.268738000
H       -0.352026000      0.922406000      1.655248000
H       -0.369411000     -0.855188000      1.646859000
O        2.267231000      2.563614000     -0.034691000
H        3.045653000      2.297049000      0.473902000
H        1.982680000      1.701838000     -0.425709000
Br      -2.713286000      0.020405000     -0.019170000
19
n3-Br-aTS-3
C       -0.560546000      0.509749000      0.212316000
H       -0.832634000      1.540754000      0.022070000
H       -0.616366000      0.133729000      1.225649000
H        2.680393000      1.567160000     -0.307949000
O        3.449792000      1.545673000     -0.926161000
H        3.679107000      0.601964000     -0.941459000
H        1.905379000     -0.025506000      1.368506000
O        2.310795000     -0.938195000      1.623486000
H        2.983418000     -0.715852000      2.279420000
C        0.041196000     -0.326854000     -0.892533000
H        0.002932000     -1.392328000     -0.624877000
H       -0.520165000     -0.182625000     -1.825372000
H        1.084006000     -0.017491000     -1.051497000
O        3.600119000     -1.533277000     -0.736307000
H        3.136455000     -1.380390000      0.124313000
H        2.875106000     -1.727370000     -1.343801000
O        1.287182000      1.268921000      0.805619000
H        1.100587000      1.913708000      1.504797000
Br      -2.844149000     -0.118803000     -0.070903000
19
n3-Br-aTS-4
C       -0.053811000     -0.218466000      0.355921000
H       -0.202292000     -1.202887000      0.782134000
H        0.180094000      0.591919000      1.035837000
O       -2.034476000      0.104115000      1.081523000
H       -2.032097000      0.017870000      2.046878000
H       -2.921568000     -1.087913000      0.365240000
O       -3.466954000     -1.745662000     -0.171284000
H       -2.863295000     -2.006361000     -0.878069000
H       -3.219568000      1.113408000      0.325441000
O       -3.924561000      1.484932000     -0.269652000
H       -4.338038000      0.666978000     -0.580624000
C       -0.468956000      0.070111000     -1.068981000
H       -1.511717000      0.417033000     -1.086066000
H        0.175675000      0.843019000     -1.510838000
H       -0.365399000     -0.836019000     -1.683920000
O        1.898132000      2.765416000      0.015047000
H        2.136459000      1.818821000     -0.003046000
H        0.932889000      2.749067000     -0.030536000
Br       2.211095000     -0.659006000      0.007167000
19
n3-Br-cTS-2
C       -0.832927000      0.132313000      0.201691000
H       -0.551189000      0.245885000     -0.851072000
H       -0.920495000      1.083389000      0.737712000
O        2.294213000     -0.192905000      1.119128000
H        2.481498000     -0.255407000      2.067523000
C       -0.238490000     -0.955447000      0.908865000
H        1.128977000     -0.513263000      1.017777000
H       -0.565793000     -1.079424000      1.950959000
H       -0.171852000     -1.904405000      0.360205000
O        3.307869000     -2.177754000     -0.756784000
H        2.863781000     -1.682678000     -0.041121000
H        3.836628000     -1.474836000     -1.164246000
O        1.884730000      2.318219000     -0.010052000
H        1.985398000      1.467011000      0.479798000
H        1.012256000      2.235412000     -0.416379000
O        4.400413000      0.701895000     -0.591509000
H        3.878170000      1.469301000     -0.871819000
H        3.811882000      0.331366000      0.098835000
Br      -3.070245000     -0.005119000     -0.231936000
19
n3-Br-cTS-3
C       -0.104607000     -0.266272000     -0.128425000
H        0.295767000     -0.737975000      0.776420000
H        0.074856000     -0.865612000     -1.028295000
C        0.159914000      1.147669000     -0.260080000
H        1.519568000      1.144192000     -0.442577000
H       -0.259005000      1.612405000     -1.165555000
H       -0.018634000      1.739990000      0.649326000
O        2.784831000      1.105952000     -0.588722000
H        3.006664000      1.675785000     -1.339185000
H        3.146103000     -0.552907000     -0.830212000
O        3.366639000     -1.526031000     -0.835959000
H        2.552880000     -1.936815000     -0.517775000
H        4.052078000      0.838062000      0.701676000
O        4.711108000      0.409848000      1.295963000
H        4.690637000     -0.494877000      0.951338000
O       -3.035167000      2.455126000     -0.030133000
H       -3.052298000      1.484303000      0.043983000
H       -2.082434000      2.612667000     -0.093900000
Br      -2.196494000     -0.896193000      0.168474000
22
n4-Br-aTS-2
C        1.076744000     -0.397353000      0.030838000
H        1.171914000     -1.101052000     -0.786413000
H        1.152687000     -0.763322000      1.046344000
C        0.692138000      1.037455000     -0.243715000
H       -0.399084000      1.106803000     -0.346808000
H        1.028590000      1.684316000      0.578725000
H        1.166491000      1.386587000     -1.170920000
O       -0.893089000     -1.048323000      0.143672000
H       -0.823962000     -2.000521000      0.312676000
O       -2.683146000      0.209303000      1.672820000
H       -1.960038000     -0.303666000      1.199385000
H       -3.482821000     -0.266781000      1.383794000
O       -2.746373000     -0.269356000     -1.627201000
H       -1.995731000     -0.612014000     -1.057225000
H       -2.793337000      0.670565000     -1.372705000
O       -4.687084000     -1.287619000      0.025651000
H       -4.044267000     -0.943589000     -0.648700000
H       -4.451650000     -2.220946000      0.098373000
O       -2.852112000      2.285849000     -0.102417000
H       -2.787257000      1.609006000      0.621633000
H       -2.017655000      2.766990000     -0.038841000
Br       3.443350000     -0.113481000      0.015936000
22
n4-Br-cTS-2
C        1.000949000     -0.254567000     -0.258986000
H        0.659004000      0.661580000      0.235844000
H        0.953833000     -0.167863000     -1.350891000
O       -1.984286000     -1.667734000     -0.679755000
H       -1.959741000     -2.480425000     -1.204573000
C        0.482655000     -1.489524000      0.294236000
H       -0.882191000     -1.564565000     -0.215921000
H        0.904493000     -2.395486000     -0.170076000
H        0.550239000     -1.555314000      1.392565000
O       -4.115089000     -0.687602000      0.691107000
H       -3.441462000     -1.259829000      0.244878000
H       -4.230032000     -0.011107000     -0.000192000
O       -1.551209000      2.516996000      0.069324000
H       -0.617920000      2.597135000     -0.165484000
H       -1.567862000      1.795022000      0.743474000
O       -3.100043000      0.744189000     -1.698346000
H       -2.571304000      1.422433000     -1.238504000
H       -2.616391000     -0.088034000     -1.501752000
O       -1.760554000      0.367100000      1.804779000
H       -2.658398000      0.046594000      1.557545000
H       -1.186867000     -0.321195000      1.424832000
Br       3.138641000      0.102914000     -0.041718000
22
n4-Br-cTS-3
C       -1.516463000     -0.774185000      0.205441000
H       -1.487043000     -0.825747000      1.300534000
H       -1.761073000     -1.745469000     -0.241794000
O        1.642191000     -1.577599000      0.337505000
H        1.259898000     -2.405980000      0.661386000
C       -0.418024000     -0.063016000     -0.414129000
H        0.700025000     -0.922873000     -0.013536000
H       -0.499823000     -0.000067000     -1.511674000
H       -0.224317000      0.925797000      0.030851000
O        4.107877000     -1.256543000     -0.768290000
H        3.230047000     -1.596681000     -0.463066000
H        4.387559000     -0.794700000      0.042632000
O        2.554684000      2.456936000      0.429315000
H        1.623249000      2.543247000      0.671133000
H        2.522439000      1.927017000     -0.402928000
O        3.462093000      0.018442000      1.821469000
H        3.213106000      0.902812000      1.494046000
H        2.740361000     -0.550411000      1.473529000
O        2.441630000      0.763676000     -1.774311000
H        3.127904000      0.095239000     -1.545712000
H        1.620158000      0.300081000     -1.539611000
Br      -3.500382000      0.112333000      0.026595000
22
n4-Br-cTS-4
C       -1.217630000     -0.558133000      0.644514000
H       -1.535674000     -0.669508000      1.686510000
H       -1.183475000     -1.511495000      0.107030000
C       -0.167682000      0.373379000      0.386825000
H        1.008317000     -0.330092000      0.931391000
H        0.117485000      0.499248000     -0.668234000
H       -0.219420000      1.323113000      0.936811000
O        2.026791000     -0.847770000      1.239995000
O        1.617433000     -2.418959000     -1.066158000
H        1.681531000     -1.970384000     -0.193957000
H        0.914705000     -1.928747000     -1.512951000
O        3.413619000      1.506900000      0.476782000
H        2.884354000      0.813286000      0.922560000
H        3.943126000      0.968019000     -0.133714000
O        1.587546000      3.306111000     -0.768260000
H        2.229245000      2.695307000     -0.349432000
H        0.754783000      2.819154000     -0.714106000
O        4.319155000     -1.206625000     -0.450315000
H        3.765642000     -1.643963000     -1.116730000
H        3.692527000     -1.165329000      0.299162000
H        1.879026000     -1.169517000      2.141603000
Br      -3.295333000     -0.009652000     -0.113724000
16
n2-I-aTS-2
O        2.672680000     -1.704795000     -0.503280000
O        1.372383000      2.568893000      0.092091000
H        0.549279000      2.058187000      0.054921000
H        2.082469000      1.903663000     -0.051712000
C        0.680154000     -0.935612000     -0.077707000
H        0.361102000     -1.873373000     -0.519492000
H        1.022163000     -0.157101000     -0.748484000
O        3.473409000      0.713843000     -0.280687000
H        3.202377000     -0.284969000     -0.395725000
H        4.041188000      0.707635000      0.499631000
I       -1.649132000      0.007710000     -0.095775000
C        0.995219000     -0.873178000      1.399477000
H        0.241243000     -1.427345000      1.977215000
H        1.984221000     -1.329054000      1.557218000
H        1.007838000      0.168219000      1.749900000
H        2.712086000     -1.945269000     -1.443004000
16
n2-I-cTS-2
C       -0.180546000      0.309611000      0.114863000
H       -0.088822000      1.186036000      0.767462000
H       -0.328205000      0.582618000     -0.936861000
O       -3.459046000      0.228259000      0.581175000
H       -3.727627000      0.283356000      1.510817000
C       -1.002444000     -0.767407000      0.610907000
H       -2.260572000     -0.224749000      0.609227000
H       -1.053787000     -1.646910000     -0.047874000
H       -0.805862000     -1.052496000      1.655358000
I        2.200217000     -0.108909000     -0.065024000
O       -4.702746000     -1.896103000     -0.600189000
H       -4.305325000     -1.089069000     -0.175347000
H       -3.924456000     -2.433633000     -0.791586000
O       -2.838944000      2.725904000     -0.358154000
H       -3.127954000      1.834853000     -0.025912000
H       -1.885044000      2.614481000     -0.456276000
16
n2-I-cTS-3
C        0.665789000     -0.057998000     -0.208589000
H        1.002224000     -1.044778000     -0.548129000
H        0.595313000      0.639286000     -1.052357000
C        1.332939000      0.452544000      0.981920000
H        2.533123000      0.719924000      0.529181000
H        0.922916000      1.401332000      1.362399000
H        1.409312000     -0.283180000      1.797387000
I       -1.649882000     -0.516510000     -0.001524000
O        3.732248000      0.966972000     -0.034193000
H        4.316839000      1.362110000      0.629934000
H        3.668870000     -1.987344000      0.241609000
O        4.245694000     -1.616544000     -0.437605000
H        4.116660000     -0.624463000     -0.309400000
O       -0.745710000      3.107969000     -0.370875000
H        0.192612000      2.917459000     -0.231193000
H       -1.164333000      2.240249000     -0.237277000
19
n3-I-aTS-2
C        0.615907000     -0.373051000     -0.277538000
H        0.593990000     -1.310013000     -0.822911000
H        0.528103000      0.544973000     -0.844884000
O        2.638163000     -0.256949000     -0.887739000
H        2.646695000     -0.353465000     -1.853069000
H        3.648006000     -1.389912000     -0.161721000
O        4.203180000     -2.065204000      0.327604000
H        3.544388000     -2.689531000      0.655187000
H        2.624669000      1.307173000     -0.540523000
O        2.502009000      2.280939000     -0.279779000
H        3.079299000      2.387356000      0.486215000
C        0.976581000     -0.351502000      1.191079000
H        2.071933000     -0.367729000      1.294006000
H        0.581632000      0.553183000      1.672578000
H        0.553903000     -1.228517000      1.701640000
O       -0.179759000      3.052974000      0.384038000
H       -0.731361000      2.260332000      0.291161000
H        0.722388000      2.758911000      0.138917000
I       -1.938251000     -0.419236000     -0.072657000
19
n3-I-aTS-3
C        0.008033000      0.538245000      0.232264000
H       -0.243544000      1.582348000      0.087666000
H       -0.029915000      0.129110000      1.234336000
H        3.279036000      1.563647000     -0.274611000
O        4.038667000      1.535194000     -0.904255000
H        4.256984000      0.588954000     -0.925840000
H        2.450091000     -0.059314000      1.366140000
O        2.811889000     -0.999365000      1.588371000
H        3.462794000     -0.839495000      2.283144000
C        0.598660000     -0.262137000     -0.906163000
H        0.516562000     -1.338565000     -0.699178000
H        0.069303000     -0.046392000     -1.843964000
H        1.656255000      0.015673000     -1.024371000
O        4.153296000     -1.543430000     -0.752664000
H        3.670928000     -1.407209000      0.100536000
H        3.442829000     -1.730923000     -1.379155000
O        1.887797000      1.272208000      0.843700000
H        1.711820000      1.900053000      1.560996000
I       -2.472009000     -0.077951000     -0.049878000
19
n3-I-cTS-2
C       -0.204982000      0.147487000      0.265453000
H        0.058588000      0.209149000     -0.796600000
H       -0.278257000      1.124436000      0.755610000
O        2.937470000     -0.171067000      1.139118000
H        3.163841000     -0.232004000      2.079114000
C        0.397461000     -0.910627000      1.015730000
H        1.736281000     -0.486317000      1.079813000
H        0.084041000     -0.984039000      2.066874000
H        0.446865000     -1.885699000      0.512848000
O        3.715014000     -2.190403000     -0.784096000
H        3.362594000     -1.669458000     -0.035741000
H        4.262681000     -1.524279000     -1.226835000
O        2.522552000      2.309206000     -0.026317000
H        2.635207000      1.469087000      0.481919000
H        1.651089000      2.205374000     -0.429935000
O        4.981186000      0.625898000     -0.682301000
H        4.466948000      1.404541000     -0.946053000
H        4.420299000      0.284269000      0.045733000
I       -2.649336000      0.001410000     -0.159341000
19
n3-I-cTS-3
C        0.346217000     -0.118244000     -0.166996000
H        0.703527000     -0.641700000      0.727949000
H        0.497785000     -0.704034000     -1.081369000
C        0.708973000      1.280842000     -0.256373000
H        2.039298000      1.197839000     -0.418765000
H        0.330265000      1.797501000     -1.151611000
H        0.554768000      1.858760000      0.666980000
O        3.332278000      1.073097000     -0.545442000
H        3.625342000      1.669089000     -1.249780000
H        3.557622000     -0.589498000     -0.868686000
O        3.685898000     -1.578686000     -0.920001000
H        2.838442000     -1.924570000     -0.612769000
H        4.510142000      0.640244000      0.765064000
O        5.104431000      0.136040000      1.369862000
H        5.040134000     -0.746731000      0.977421000
O       -2.294707000      2.991480000     -0.032533000
H       -2.493995000      2.040668000      0.021560000
H       -1.328009000      2.973983000     -0.079232000
I       -1.977918000     -0.670238000      0.110724000
22
n4-I-aTS-2
C        0.483358000     -0.367100000      0.037158000
H        0.565337000     -1.072639000     -0.780656000
H        0.555025000     -0.738474000      1.051759000
C        0.075110000      1.063672000     -0.229962000
H       -1.020637000      1.114647000     -0.295506000
H        0.426518000      1.720190000      0.578454000
H        0.509254000      1.418249000     -1.174739000
O       -1.503149000     -1.046150000      0.159702000
H       -1.422662000     -1.997747000      0.327983000
O       -3.308053000      0.208753000      1.672010000
H       -2.580042000     -0.304737000      1.206817000
H       -4.103937000     -0.271664000      1.379431000
O       -3.344206000     -0.282129000     -1.630505000
H       -2.597405000     -0.620000000     -1.052863000
H       -3.397509000      0.658314000     -1.379345000
O       -5.287233000     -1.308224000      0.017395000
H       -4.644711000     -0.961429000     -0.655585000
H       -5.037875000     -2.237054000      0.101085000
O       -3.483256000      2.274402000     -0.113475000
H       -3.415599000      1.601966000      0.614541000
H       -2.662891000      2.777266000     -0.036946000
I        3.035538000     -0.076218000      0.008139000
22
n4-I-cTS-2
C        0.405423000     -0.356884000     -0.267875000
H        0.060924000      0.569957000      0.203747000
H        0.377287000     -0.291630000     -1.361901000
O       -2.597729000     -1.697496000     -0.601312000
H       -2.633627000     -2.529237000     -1.095298000
C       -0.110007000     -1.582261000      0.305519000
H       -1.441853000     -1.627293000     -0.162330000
H        0.305038000     -2.499896000     -0.140033000
H       -0.061361000     -1.630360000      1.405270000
O       -4.701573000     -0.543944000      0.645891000
H       -4.042493000     -1.163651000      0.238220000
H       -4.766300000      0.112009000     -0.070745000
O       -2.009307000      2.523899000      0.050749000
H       -1.062306000      2.635479000     -0.101307000
H       -2.063479000      1.814932000      0.735615000
O       -3.505980000      0.731345000     -1.761794000
H       -2.968797000      1.398998000     -1.297435000
H       -3.086948000     -0.119601000     -1.503386000
O       -2.343451000      0.404454000      1.809400000
H       -3.251432000      0.131870000      1.537912000
H       -1.803793000     -0.322396000      1.456588000
I        2.753414000      0.071880000     -0.022911000
22
n4-I-cTS-3
C        0.886289000     -0.871914000     -0.186832000
H        0.875409000     -0.964459000     -1.279617000
H        1.126972000     -1.823692000      0.302584000
O       -2.316138000     -1.602918000     -0.271479000
H       -1.971868000     -2.454176000     -0.579376000
C       -0.211413000     -0.127969000      0.391706000
H       -1.310372000     -0.952137000      0.044970000
H       -0.151919000     -0.022758000      1.486819000
H       -0.407713000      0.838669000     -0.096701000
O       -4.824098000     -1.179149000      0.674531000
H       -3.942749000     -1.551025000      0.414884000
H       -5.043400000     -0.706242000     -0.148177000
O       -3.082415000      2.487855000     -0.388276000
H       -2.141171000      2.615816000     -0.563468000
H       -3.089469000      1.935634000      0.429653000
O       -3.951989000      0.072595000     -1.866047000
H       -3.690553000      0.945358000     -1.519113000
H       -3.285871000     -0.529939000     -1.465700000
O       -3.108221000      0.736472000      1.773098000
H       -3.828294000      0.117533000      1.508944000
H       -2.315474000      0.219766000      1.555440000
I        3.082832000      0.079474000     -0.013113000
22
n4-I-cTS-4
C       -0.617321000     -0.586418000      0.665051000
H       -0.905277000     -0.718880000      1.713761000
H       -0.588866000     -1.531570000      0.112237000
C        0.421962000      0.358086000      0.395292000
H        1.578984000     -0.320645000      0.904587000
H        0.680894000      0.502211000     -0.664068000
H        0.374535000      1.301412000      0.956713000
I       -2.914686000     -0.011289000     -0.075959000
O        2.633705000     -0.839452000      1.212531000
O        2.248634000     -2.447040000     -1.051834000
H        2.311670000     -1.975899000     -0.189986000
H        1.554129000     -1.963100000     -1.517545000
O        3.963291000      1.528443000      0.460441000
H        3.453769000      0.812337000      0.896348000
H        4.515636000      1.013960000     -0.150384000
O        2.136928000      3.336312000     -0.753234000
H        2.778252000      2.717981000     -0.343919000
H        1.302721000      2.851663000     -0.705202000
O        4.940254000     -1.176733000     -0.448425000
H        4.408698000     -1.641453000     -1.113780000
H        4.300354000     -1.135278000      0.290625000
H        2.502536000     -1.156677000      2.118553000






