AMS 2021.101 r94406 2021-05-14 2025-10-17T00:51:13.000 GEOMETRY OPTIMIZATION DFT B3LYP == Not Default == 561.683434 AuxInfo=1/1/N:3;4;6;7;8;9;10;11;12;13;5;1;2/rA:13nTcTcClClOClClClClClClClCl/rB:;s2;s1;s1s2;s2;s2;s2;s1;s1;s1;s1;s2;/rC:-.4263,.2547,-1.8117;.4263,-.2547,1.8117;1.452,1.9491,1.9882;-.9946,.5942,-4.227;;2.5992,-1.2179,1.2731;.9946,-.5942,4.227;-1.6993,.6803,2.5514;-2.5992,1.2179,-1.2731;1.6993,-.6803,-2.5514;-1.452,-1.9491,-1.9882;.552,2.4866,-1.8363;-.552,-2.4866,1.8363;/R:/0/N:3,6,7,8,13,4,9,10,11,12,5,2,1/E:(1,2,3,4,5,6,7,8,9,10)(12,13)/CRV:12.6,13.6 Unrestricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 1058.62832701 2539.83629334 Water DFT UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms Tc -0.4204191319125362 0.2511480370162151 -1.78670253750985 adf.R=1.967 Tc 0.4204191319125361 -0.2511480370162156 1.786702537509852 adf.R=1.967 Cl 1.421286679437918 1.895476242217123 1.96464401096782 adf.R=2.05 Cl -0.9621659381454687 0.5747742391023472 -4.089024957950039 adf.R=2.05 O -2.138149745417359e-16 1.909343450730719e-16 1.340165390231275e-17 adf.R=1.72 Cl 2.539257029064222 -1.190637698950446 1.267780623757468 adf.R=2.05 Cl 0.9621659381454687 -0.5747742391023469 4.089024957950042 adf.R=2.05 Cl -1.649520759792021 0.6591311605269518 2.513431812487951 adf.R=2.05 Cl -2.539257029064222 1.190637698950447 -1.267780623757468 adf.R=2.05 Cl 1.649520759792021 -0.6591311605269526 -2.513431812487947 adf.R=2.05 Cl -1.42128667943792 -1.895476242217123 -1.964644010967818 adf.R=2.05 Cl 0.5315504101657286 2.426982780640626 -1.816568425277586 adf.R=2.05 Cl -0.5315504101657271 -2.426982780640624 1.816568425277586 adf.R=2.05 End Charge -4 BondOrders 1 4 1.0 1 5 1.0 1 9 1.0 1 10 1.0 1 11 1.0 1 12 1.0 2 3 1.0 2 5 1.0 2 6 1.0 2 7 1.0 2 8 1.0 2 13 1.0 End End Engine ADF Basis Type TZP Core Small End SpinPolarization 0 XC Hybrid B3LYP End Unrestricted Yes Solvation Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End NumericalQuality Good EndEngine NOSYM -4 0 SCF CONVERGED 561.683434 AuxInfo=1/1/N:3;4;6;7;8;9;10;11;12;13;5;1;2/rA:13nTcTcClClOClClClClClClClCl/rB:;s2;s1;s1s2;s2;s2;s2;s1;s1;s1;s1;s2;/rC:-.4263,.2547,-1.8117;.4263,-.2547,1.8117;1.452,1.9491,1.9882;-.9946,.5942,-4.227;;2.5992,-1.2179,1.2731;.9946,-.5942,4.227;-1.6993,.6803,2.5514;-2.5992,1.2179,-1.2731;1.6993,-.6803,-2.5514;-1.452,-1.9491,-1.9882;.552,2.4866,-1.8363;-.552,-2.4866,1.8363;/R:/0/N:3,6,7,8,13,4,9,10,11,12,5,2,1/E:(1,2,3,4,5,6,7,8,9,10)(12,13)/CRV:12.6,13.6 4204.16274300 128.78004800 4419.23268199 1 2 3 4 5 6 7 8 9 10 11 12 13 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl 1.717280 1.717280 -0.581588 -0.674471 -1.433232 -0.581586 -0.674471 -0.581537 -0.581586 -0.581537 -0.581588 -0.581483 -0.581482 1.453234 1.453234 -0.573178 -0.719924 -0.881108 -0.573224 -0.719924 -0.573177 -0.573224 -0.573177 -0.573178 -0.573177 -0.573177 1.520550 1.520550 -0.559998 -0.749681 -1.064798 -0.562551 -0.749681 -0.555924 -0.562551 -0.555924 -0.559998 -0.559996 -0.559996 1 2 3 4 5 6 7 8 9 10 11 12 13 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl -2.191614 2.191614 0.058883 -0.041554 0.000000 0.058870 0.041554 0.058863 -0.058870 -0.058863 -0.058883 -0.058855 0.058855 -1.938403 1.938403 0.099104 -0.098853 0.000000 0.099090 0.098853 0.099082 -0.099090 -0.099082 -0.099104 -0.099081 0.099081 -1.941346 1.941346 0.103833 -0.089692 0.000000 0.103270 0.089692 0.103062 -0.103270 -0.103062 -0.103833 -0.103654 0.103654 -44.343948 80.918910 -8.141308 -92.595176 -23.967093 0.000000 -88.128627 1 2 3 4 5 6 7 8 9 10 11 12 13 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl 1.48618130 1.48621016 -0.60371644 -0.65006411 -0.84334965 -0.60361911 -0.65006897 -0.60350538 -0.60361869 -0.60350494 -0.60371637 -0.60361382 -0.60361396 -2.37598402 2.37598389 0.03920348 -0.02146157 -0.00000004 0.03915777 0.02146170 0.03917111 -0.03915777 -0.03917111 -0.03920347 -0.03911859 0.03911861 0.00000020 -0.00000017 0.00000090 0.000001 33.75204769 3.68476516 -26.20678952 37.71569451 15.64887105 -71.46774220 0.00000000 2.55295891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -256.323209 -256.323145 -256.321891 -256.321540 -256.316958 -256.316899 -256.315655 -256.315262 -256.068917 -256.065440 -194.129072 -194.128942 -194.128410 -194.128067 -194.115596 -194.115458 -194.114915 -194.114562 -194.018591 -194.018383 -194.017878 -194.017480 -193.999216 -193.998961 -193.998497 -193.998003 -193.992252 -193.992058 -193.991551 -193.991150 -193.983283 -193.983035 -193.982578 -193.982091 -193.857685 -193.846358 -193.760671 -193.760586 -193.747050 -193.746974 -76.606044 -74.662942 -48.002041 -48.001405 -47.978602 -45.881269 -45.730669 -45.729955 -24.711955 -20.764506 -20.712465 -20.405140 -20.376051 -20.375645 -20.341134 -20.314142 -20.313736 -20.170251 -20.139559 -12.087367 -10.442509 -10.441885 -9.897531 -9.872697 -9.681482 -9.643841 -9.525002 -8.898935 -8.816816 -8.816697 -8.709883 -8.608394 -8.608211 -8.373691 -8.151446 -8.150956 -7.629849 -7.514914 -7.514674 -7.500050 -7.332605 -7.332549 -7.240929 -7.240696 -7.059409 -7.044526 -6.912055 -6.909172 -6.908736 -6.795759 -6.795397 -6.766832 -6.466506 -5.916605 -5.916121 -2.819617 -2.250951 -2.250181 -2.001445 -1.577613 -1.251509 0.262854 0.584952 1.030636 3.586459 3.586484 4.097347 4.177653 4.379935 4.567667 4.567851 4.568602 5.019846 5.361621 5.787872 6.727508 6.770395 6.771351 7.040649 7.232438 7.233088 7.407420 7.408096 7.589233 7.813810 7.899684 7.900631 7.957977 8.160223 8.160618 8.282490 8.283230 8.291048 8.544318 8.718221 8.817955 8.818115 8.914162 8.914883 9.007981 9.478037 9.727434 9.762647 9.804936 10.024303 10.117077 10.118559 10.797857 11.415091 11.415636 11.953488 11.953831 12.740790 12.846944 12.847186 12.884117 13.262478 13.262684 13.449333 13.469745 13.533819 13.634290 13.737849 13.867768 14.205048 14.205286 14.343589 14.343995 14.383160 14.479013 14.498527 14.554641 14.615251 14.681766 14.699283 15.383813 15.834462 15.835125 15.996266 16.624713 16.624983 16.986005 16.986058 17.057075 17.172932 17.727518 17.849163 17.849803 18.333477 18.334014 18.542733 19.201636 19.885867 20.012411 20.357271 20.357648 21.470407 21.712216 21.862507 22.478608 23.163570 23.539384 23.801890 23.802380 24.231313 24.480995 24.482006 25.227252 25.269617 25.325081 25.326123 26.191369 26.938777 28.053117 28.335767 28.540384 28.540915 30.212380 30.214478 31.119272 31.120109 33.223294 36.517218 38.802355 38.803500 39.122302 40.315652 41.818672 41.819582 44.419008 45.597861 46.139002 46.525109 48.921813 48.922431 49.545788 51.286848 51.287166 51.815747 53.873178 53.873500 54.088813 54.089627 54.121818 54.273146 54.797431 54.879437 55.106771 55.333014 55.388205 55.388372 55.561359 55.562089 56.751965 58.266621 58.267287 59.120253 59.120376 59.599092 60.386448 60.387388 60.487399 61.271049 63.430753 65.231997 66.699072 67.479120 68.092174 72.099059 72.562523 72.563098 72.731235 75.548278 76.434314 76.435184 78.655307 79.348643 79.459804 80.843584 103.498095 107.978282 138.628990 138.638218 141.460538 144.081570 144.084421 144.521836 144.530479 154.139447 183.155028 420.217188 420.217605 424.894890 425.240185 425.974632 428.657623 428.658154 429.951390 433.409315 434.626427 471.495173 471.710570 471.710797 472.951527 472.951611 473.681523 473.819013 473.819247 475.436789 477.200678 477.502985 477.503254 478.565125 478.565569 478.947025 482.634157 482.634279 482.909908 484.822538 484.822745 485.215018 485.687403 485.885304 487.191513 487.191959 490.621243 492.308275 492.609466 496.183829 497.261497 946.386847 -256.470891 -256.470828 -256.469563 -256.469210 -256.464635 -256.464577 -256.463322 -256.462926 -256.216447 -256.212967 -194.235127 -194.234997 -194.234465 -194.234122 -194.221640 -194.221501 -194.220958 -194.220604 -194.124649 -194.124442 -194.123936 -194.123537 -194.105269 -194.105014 -194.104550 -194.104056 -194.098289 -194.098095 -194.097588 -194.097187 -194.089324 -194.089076 -194.088619 -194.088132 -193.963600 -193.952262 -193.866584 -193.866499 -193.852953 -193.852876 -76.628815 -74.685386 -48.013939 -48.013302 -47.990402 -45.892629 -45.742122 -45.741407 -24.714150 -20.766235 -20.714194 -20.406921 -20.377840 -20.377434 -20.342918 -20.315938 -20.315532 -20.172009 -20.141318 -12.088429 -10.443270 -10.442647 -9.898332 -9.873350 -9.682103 -9.644625 -9.525720 -8.899508 -8.817394 -8.817275 -8.710376 -8.608914 -8.608731 -8.374231 -8.151985 -8.151495 -7.630312 -7.515378 -7.515138 -7.500498 -7.333076 -7.333020 -7.241386 -7.241153 -7.059867 -7.044991 -6.912515 -6.909621 -6.909185 -6.796226 -6.795865 -6.767285 -6.467215 -5.917270 -5.916785 -2.819959 -2.251237 -2.250467 -2.001702 -1.577832 -1.251673 0.262888 0.584962 1.030654 3.586581 3.586606 4.097534 4.177786 4.380160 4.567839 4.568022 4.568816 5.020127 5.361799 5.788098 6.727781 6.770629 6.771586 7.040908 7.232709 7.233360 7.407732 7.408409 7.589545 7.814111 7.899979 7.900926 7.958330 8.160590 8.160986 8.282867 8.283607 8.291486 8.544658 8.718697 8.818308 8.818468 8.914502 8.915224 9.008475 9.478478 9.727819 9.763021 9.805296 10.024729 10.117628 10.119110 10.798284 11.415626 11.416172 11.954200 11.954543 12.741456 12.847678 12.847920 12.884798 13.263182 13.263388 13.450019 13.470444 13.534530 13.635193 13.738762 13.868512 14.205814 14.206052 14.344403 14.344809 14.384055 14.479911 14.499308 14.555430 14.616053 14.682572 14.700080 15.384672 15.835398 15.836061 15.997201 16.625717 16.625987 16.987042 16.987094 17.058067 17.173933 17.728562 17.850363 17.851003 18.334741 18.335278 18.543923 19.203285 19.887409 20.014116 20.358569 20.358946 21.471649 21.714216 21.864386 22.480316 23.165177 23.541447 23.803703 23.804193 24.233217 24.482843 24.483854 25.229156 25.271466 25.326941 25.327983 26.193459 26.940740 28.055164 28.338378 28.543398 28.543929 30.214852 30.216951 31.122645 31.123481 33.227415 36.520056 38.807525 38.808670 39.125366 40.324783 41.828555 41.829466 44.430038 45.608843 46.149247 46.534741 48.931290 48.931907 49.557844 51.296694 51.297011 51.825320 53.883864 53.884186 54.099614 54.100428 54.129724 54.284370 54.808182 54.890306 55.116829 55.344336 55.399315 55.399482 55.572857 55.573588 56.763356 58.278486 58.279152 59.132416 59.132538 59.611486 60.398635 60.399576 60.499977 61.284604 63.445304 65.246671 66.713115 67.493831 68.106499 72.115539 72.578479 72.579053 72.748294 75.565123 76.451572 76.452442 78.673523 79.367542 79.478504 80.861426 103.559160 108.043311 138.726291 138.735479 141.573542 144.157608 144.160078 144.625951 144.635051 154.264888 183.235703 420.929558 420.929975 425.621094 425.967615 426.704141 429.391550 429.392082 430.691746 434.159495 435.379972 472.227329 472.444275 472.444503 473.689100 473.689184 474.418803 474.556406 474.556640 476.177847 477.946138 478.250309 478.250578 479.313753 479.314198 479.696389 483.392356 483.392478 483.668503 485.585705 485.585913 485.978931 486.452485 486.650404 487.960054 487.960500 491.397816 493.088273 493.390769 496.972577 498.053633 948.713675 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B -3.23866579 -88.128627 -4 GEOMETRY CONVERGED 0.00000000211214 0.00007222711329 0.00002182000085 1 2 3 4 5 6 7 8 9 10 11 12 13 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl 1.4862 1.4862 -0.6037 -0.6501 -0.8433 -0.6036 -0.6501 -0.6035 -0.6036 -0.6035 -0.6037 -0.6036 -0.6036 -2.3760 2.3760 0.0392 -0.0215 -0.0000 0.0392 0.0215 0.0392 -0.0392 -0.0392 -0.0392 -0.0391 0.0391 A B A B A B A B A B A B A B A B A B A B A B A B A B 1.0596 1.0912 1.0912 1.0596 2.0010 2.0009 1.9949 1.9948 0.9720 0.9720 2.0009 2.0009 1.9948 1.9949 2.0009 2.0009 2.0009 2.0009 2.0009 2.0009 2.0009 2.0010 2.0009 2.0009 2.0009 2.0009 3.1331 3.1583 3.1583 3.1331 5.8074 5.7723 5.8121 5.8304 2.4302 2.4302 5.8073 5.7723 5.8304 5.8121 5.8073 5.7723 5.7723 5.8073 5.7723 5.8073 5.7723 5.8074 5.7723 5.8073 5.8073 5.7723 1.3762 3.6954 3.6954 1.3762 0.0131 0.0090 0.0073 0.0106 0.0195 0.0195 0.0131 0.0090 0.0106 0.0073 0.0131 0.0090 0.0090 0.0131 0.0090 0.0131 0.0090 0.0131 0.0090 0.0131 0.0131 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -24.712 1.00 49 A 94.73 1.87 1.69 1 1 1 S D:z2 D:z2 -26.243 -6.622 -6.622 2.00 1.00 1.00 13 2 1 O Tc Tc -20.764 1.00 50 A 21.42 21.40 21.38 21.30 7.92 1.09 1.09 1.09 1.09 2 2 2 2 2 2 2 2 2 S S S S S S S S S -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 5 3 7 12 6 8 9 10 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl -20.712 1.00 51 A 21.15 21.13 21.11 21.04 9.16 2 2 2 2 2 S S S S S -22.639 -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 2.00 8 10 9 11 4 Cl Cl Cl Cl Cl -20.405 1.00 52 A 22.23 21.89 21.39 21.13 2.87 2.85 2.82 2.82 1.66 1.33 2 2 2 2 2 2 2 2 1 1 S S S S S S S S D:xy D:x2-y2 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -6.622 -6.622 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 3 5 7 12 11 9 8 10 2 2 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -20.376 1.00 53 A 41.58 41.24 8.62 8.39 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 7 5 8 9 Cl Cl Cl Cl -20.376 1.00 54 A 41.79 41.03 8.75 8.26 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 12 3 10 11 Cl Cl Cl Cl -20.341 1.00 55 A 22.08 21.90 21.59 21.48 3.11 2.98 2.77 2.67 1.43 1.15 2 2 2 2 2 2 2 2 1 1 S S S S S S S S D:xy D:x2-y2 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -6.622 -6.622 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 10 8 9 11 12 7 5 3 1 1 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -20.314 1.00 56 A 41.73 41.18 8.57 8.56 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 9 8 5 7 Cl Cl Cl Cl -20.314 1.00 57 A 42.02 40.89 8.57 8.56 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 11 10 3 12 Cl Cl Cl Cl -20.170 1.00 58 A 87.33 2.14 2.12 2.12 2.12 1.89 1.41 2 2 2 2 2 2 1 S S S S S S D:z2 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -6.622 2.00 2.00 2.00 2.00 2.00 2.00 1.00 6 12 7 3 5 4 2 Cl Cl Cl Cl Cl Cl Tc -20.140 1.00 59 A 87.37 2.42 2.20 2.18 2.17 2.17 1.16 2 2 2 2 2 2 1 S S S S S S D:z2 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -6.622 2.00 2.00 2.00 2.00 2.00 2.00 1.00 4 6 11 9 10 8 1 Cl Cl Cl Cl Cl Cl Tc -12.087 1.00 60 A 57.47 13.09 8.95 3.18 2.67 2.34 1.98 1.72 1.60 1.36 1.14 -1.00 1 1 1 1 2 1 2 2 1 2 1 2 P:z D:z2 D:z2 P:x P:z D:xz P:z D:z2 D:xz D:z2 P:y S -9.877 -6.622 -6.622 -9.877 -9.437 -6.622 -9.437 4.402 -6.622 4.402 -9.877 -5.571 1.33 1.00 1.00 1.33 1.67 1.00 1.67 0.00 1.00 0.00 1.33 2.00 13 2 1 13 6 2 4 2 1 1 13 1 O Tc Tc O Cl Tc Cl Tc Tc Tc O Tc -10.443 1.00 61 A 42.15 25.96 5.36 5.05 3.91 3.53 2.43 2.09 1.77 1.55 -1.36 1.18 1.04 1 1 1 1 2 2 1 2 2 1 2 2 1 P:x D:xz D:xz D:z2 P:z P:z P:z P:x P:z D:x2-y2 D:xz P:z D:z2 -9.877 -6.622 -6.622 -6.622 -9.437 -9.437 -9.877 -9.437 -9.437 -6.622 4.402 -9.437 -6.622 1.33 1.00 1.00 1.00 1.67 1.67 1.33 1.67 1.67 1.00 0.00 1.67 1.00 13 2 1 2 7 5 13 6 9 2 2 8 1 O Tc Tc Tc Cl Cl O Cl Cl Tc Tc Cl Tc -10.442 1.00 62 A 43.76 29.24 6.04 3.74 3.69 2.17 1.55 -1.53 1.47 1.44 1.42 1 1 1 2 2 2 1 2 2 2 1 P:y D:yz D:yz P:z P:z P:y D:xy D:yz P:z P:z D:z2 -9.877 -6.622 -6.622 -9.437 -9.437 -9.437 -6.622 4.402 -9.437 -9.437 -6.622 1.33 1.00 1.00 1.67 1.67 1.67 1.00 0.00 1.67 1.67 1.00 13 2 1 12 3 6 2 2 11 10 2 O Tc Tc Cl Cl Cl Tc Tc Cl Cl Tc -9.898 1.00 63 A 20.03 16.10 11.96 11.54 11.53 10.80 2.57 2.33 2.28 2.24 2.09 1.49 1 1 2 2 2 2 2 1 2 2 2 2 D:xy D:x2-y2 P:y P:y P:x P:x P:x D:xz P:y P:x P:y P:z -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 2 2 12 3 5 7 3 2 5 12 7 7 Tc Tc Cl Cl Cl Cl Cl Tc Cl Cl Cl Cl -9.873 1.00 64 A 15.34 15.01 14.41 13.83 6.83 5.66 3.24 2.96 2.83 2.68 2.38 1.63 1.59 1.21 2 2 2 2 1 2 2 2 2 2 3 2 2 1 P:y P:y P:x P:x D:z2 S P:x P:x P:y P:y S P:z P:z D:xz -9.437 -9.437 -9.437 -9.437 -6.622 -5.571 -9.437 -9.437 -9.437 -9.437 1.047 -9.437 -9.437 -6.622 1.67 1.67 1.67 1.67 1.00 2.00 1.67 1.67 1.67 1.67 0.00 1.67 1.67 1.00 12 3 5 7 2 2 3 12 5 7 2 7 6 2 Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Tc Cl Cl Tc -9.681 1.00 65 A 16.01 15.73 15.18 14.69 5.18 4.19 3.36 3.12 2.98 2.85 2.65 2.19 1.65 1.03 2 2 2 2 1 2 2 2 2 2 2 3 2 2 P:y P:y P:x P:x D:z2 S P:x P:x P:y P:y P:z S P:z P:z -9.437 -9.437 -9.437 -9.437 -6.622 -5.571 -9.437 -9.437 -9.437 -9.437 -9.437 1.047 -9.437 -9.437 1.67 1.67 1.67 1.67 1.00 2.00 1.67 1.67 1.67 1.67 1.67 0.00 1.67 1.67 11 10 8 9 1 1 10 11 8 9 4 1 9 8 Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Tc Cl Cl -9.644 1.00 66 A 26.52 21.32 10.12 10.11 9.50 9.48 3.25 2.07 2.06 1.86 1.86 1 1 2 2 2 2 1 2 2 2 2 D:x2-y2 D:xy P:y P:y P:x P:x D:yz P:x P:x P:y P:y -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 2 2 5 7 3 12 2 7 5 12 3 Tc Tc Cl Cl Cl Cl Tc Cl Cl Cl Cl -9.525 1.00 67 A 16.11 13.83 13.26 13.18 12.93 12.20 3.00 2.60 2.54 2.35 1.86 1.81 1 2 2 2 1 2 2 2 2 2 1 2 D:xy P:y P:y P:x D:x2-y2 P:x P:x P:y P:x P:y D:xz P:z -6.622 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 1.00 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1 11 10 8 1 9 10 8 11 9 1 9 Tc Cl Cl Cl Tc Cl Cl Cl Cl Cl Tc Cl -8.899 1.00 68 A 30.85 27.15 4.23 4.12 2.77 2.68 2.67 2.58 2.04 2.00 1.98 1.94 1.93 1.71 1.59 1.51 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 P:z P:z D:z2 D:z2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:z P:x -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -0.616 -9.437 -0.616 -9.437 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 1.67 0.00 1.67 6 4 1 2 5 12 3 7 9 10 11 8 2 6 1 4 Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Tc Cl -8.817 1.00 69 A 17.22 11.27 8.45 7.37 6.03 5.67 4.63 4.38 3.76 3.29 2.69 2.68 1.97 1.97 1.95 1.80 1.60 1.49 1.28 1.14 1.07 2 2 2 2 2 2 2 1 1 1 1 2 1 2 1 2 2 1 2 2 2 P:x P:x P:x P:z P:y P:x P:x D:xz P:x D:yz P:y P:z D:xz P:z D:z2 P:x P:y D:yz P:y P:x P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.877 -6.622 -9.877 -9.437 -6.622 -9.437 -6.622 -0.616 -9.437 -6.622 -0.616 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.33 1.00 1.33 1.67 1.00 1.67 1.00 0.00 1.67 1.00 0.00 1.67 1.67 7 5 6 5 6 12 3 2 13 2 13 9 1 8 2 2 7 1 2 4 6 Cl Cl Cl Cl Cl Cl Cl Tc O Tc O Cl Tc Cl Tc Tc Cl Tc Tc Cl Cl -8.817 1.00 70 A 16.73 13.09 9.22 6.29 5.76 5.60 4.99 4.11 3.84 3.75 2.80 2.60 2.40 2.33 2.22 1.99 1.96 1.69 1.34 1.24 2 2 2 2 1 2 2 1 2 1 1 1 2 2 2 2 2 1 2 2 P:y P:y P:y P:x D:yz P:y P:y P:y P:z D:xz P:x D:yz P:z P:x P:z P:z P:y D:xz P:x P:y -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.877 -9.437 -6.622 -9.877 -6.622 -9.437 -9.437 -9.437 -9.437 -0.616 -6.622 -0.616 -9.437 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.33 1.67 1.00 1.33 1.00 1.67 1.67 1.67 1.67 0.00 1.00 0.00 1.67 3 12 6 6 2 7 5 13 12 2 13 1 10 12 11 3 2 1 2 4 Cl Cl Cl Cl Tc Cl Cl O Cl Tc O Tc Cl Cl Cl Cl Tc Tc Tc Cl -8.710 1.00 71 A 17.00 16.93 16.03 15.83 8.34 6.69 3.54 3.41 3.12 3.10 1.42 1.41 1.03 2 2 2 2 1 1 2 2 2 2 2 2 1 P:y P:y P:x P:x D:x2-y2 D:xy P:x P:x P:y P:y P:z P:z D:yz -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.00 8 9 10 11 1 1 9 8 11 10 10 11 1 Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Tc -8.608 1.00 72 A 18.90 13.91 13.23 10.59 6.83 6.20 5.66 4.02 3.11 3.01 2.80 2.41 2 2 2 2 2 2 2 2 1 2 2 2 P:x P:y P:x P:x P:x P:z P:y P:y D:yz P:x P:z P:y -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -0.616 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 0.00 9 4 8 11 10 8 10 11 1 4 10 1 Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Cl Tc -8.608 1.00 73 A 18.32 14.84 13.86 9.64 7.46 5.59 4.80 4.26 3.55 3.10 3.09 2.40 1.04 2 2 2 2 2 2 2 2 2 1 2 2 2 P:y P:y P:x P:y P:y P:x P:z P:z P:y D:xz P:x P:x P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -0.616 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 0.00 1.67 10 11 4 9 8 9 8 11 4 1 8 1 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Tc Cl -8.374 1.00 74 A 29.87 22.50 8.42 3.62 3.30 3.27 3.18 3.05 2.98 2.86 2.74 1.65 1.25 1.08 2 2 1 2 2 2 2 2 2 2 2 2 2 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x D:z2 -9.437 -9.437 -9.877 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 4 6 13 9 7 10 11 3 12 8 5 4 6 1 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc -8.151 1.00 75 A 13.53 11.48 9.92 7.16 6.57 4.68 4.14 3.64 3.53 3.38 3.30 3.15 3.11 2.79 1.82 1.63 1.49 1.41 1.08 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 P:z P:x P:x P:z P:x P:z P:x P:x D:xz P:y P:x P:x D:xz P:y P:y P:y P:y P:x P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.67 9 5 8 7 7 8 4 12 2 5 3 9 1 8 7 12 3 11 10 Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Cl Cl Tc Cl Cl Cl Cl Cl Cl -8.151 1.00 76 A 11.05 8.82 8.75 8.24 8.02 4.55 4.38 4.30 4.20 4.03 3.86 3.70 3.65 3.22 2.92 1.78 1.56 1.54 1.46 1.24 2 2 2 2 2 2 2 2 1 2 2 1 2 2 2 2 2 2 2 2 P:y P:z P:y P:z P:y P:y P:y P:x D:yz P:x P:y D:yz P:y P:z P:z P:x P:x P:x P:y P:y -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 12 10 11 11 3 10 4 3 2 10 7 1 5 3 12 5 12 7 9 8 Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Cl Tc Cl Cl Cl Cl Cl Cl Cl Cl -7.630 1.00 77 A 10.12 9.82 9.52 9.47 9.34 8.73 8.42 8.35 8.17 7.76 2 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 6 5 12 3 7 8 11 10 9 4 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.515 1.00 78 A 9.08 8.55 7.81 7.28 7.24 7.14 5.98 5.55 5.22 5.06 4.38 3.78 3.39 3.27 2.73 2.24 2.03 1.44 1.21 1.04 1.03 2 2 1 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:z P:z P:z P:y P:x P:y P:z P:x P:y P:x P:x P:z P:x P:y P:z P:z P:y -9.437 -9.437 -9.877 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.877 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 3 6 13 12 7 9 5 6 4 13 8 10 4 8 11 12 5 3 11 6 12 Cl Cl O Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.515 1.00 79 A 9.30 9.25 8.49 8.15 7.92 6.44 5.80 5.68 5.35 5.30 4.95 3.74 3.54 3.11 2.56 1.81 1.37 1.21 1.06 2 2 1 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:z P:z P:x P:y P:z P:x P:z P:y P:x P:y P:y P:x P:y P:x P:x -9.437 -9.437 -9.877 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.877 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 6 5 13 7 3 10 6 4 12 13 11 8 4 9 11 7 12 12 5 Cl Cl O Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.500 1.00 80 A 14.20 13.89 13.65 13.18 9.65 9.46 9.43 9.09 1.15 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 5 12 3 7 8 10 11 9 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.333 1.00 81 A 21.75 21.42 14.70 11.26 3.63 3.41 3.22 2.74 2.51 2.20 1.92 1.82 1.36 1.32 1.31 1.07 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 P:y P:y P:y P:y P:z P:x P:x P:x P:y P:z P:y P:y P:y P:y P:y P:y -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.877 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 5 7 12 3 3 7 5 3 6 12 11 13 8 9 10 4 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl -7.333 1.00 82 A 20.68 20.13 15.14 9.58 7.18 2.97 2.85 2.35 2.03 2.02 1.97 1.70 1.42 1.40 1.31 1.24 1.06 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 P:x P:x P:x P:x P:z P:y P:y P:x P:x P:z P:y P:x P:z P:z P:x P:x P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.877 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 3 12 5 7 7 3 12 6 8 12 5 13 9 3 10 11 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl -7.241 1.00 83 A 30.31 30.24 8.72 7.92 5.66 5.63 2.94 2.94 1.45 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:x P:x P:y P:y P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 9 11 10 9 8 5 7 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.241 1.00 84 A 28.54 28.42 8.49 7.20 5.05 5.02 2.77 2.75 2.52 2.42 1.68 1.18 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:y P:y P:x P:x P:z P:z P:z P:y -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 10 11 8 9 10 11 3 12 11 10 9 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.059 1.00 85 A 14.80 13.62 13.54 13.49 10.19 9.40 9.27 9.27 1.29 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 9 11 10 5 7 3 12 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.045 1.00 86 A 11.91 10.71 9.37 9.27 9.24 8.01 7.71 7.68 7.63 6.65 4.06 -1.12 1.09 2 2 2 2 2 2 2 2 2 2 1 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.877 10.312 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 0.00 1.67 4 6 11 8 10 9 12 5 3 7 13 13 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O Cl -6.912 1.00 87 A 20.21 20.08 18.75 18.59 4.19 4.13 3.75 3.49 2.08 2.06 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:x P:x P:y P:y P:z P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 5 7 3 12 7 5 12 3 12 3 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.909 1.00 88 A 16.29 14.69 13.45 11.59 10.17 8.40 6.57 5.37 2.60 2.14 1.40 1.34 1.30 1.11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:z P:y P:z P:x P:y P:z P:z P:x P:z P:z P:z P:z P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 6 5 6 7 4 4 8 9 7 6 3 4 12 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.909 1.00 89 A 17.80 13.95 13.07 12.38 11.12 8.72 6.26 5.76 1.85 1.77 1.52 1.16 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:x P:z P:z P:y P:x P:z P:z P:y P:x P:z P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 6 6 12 3 4 4 11 10 3 12 5 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.796 1.00 90 A 20.07 18.83 12.95 12.14 8.33 5.05 3.45 2.91 2.72 2.50 1.76 1.25 1.08 1.03 2 2 2 2 2 2 2 2 2 2 2 1 1 2 P:y P:x P:y P:x P:z P:z P:z P:x P:z P:z P:z D:yz D:xz P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 4 4 6 6 8 9 5 9 4 7 6 2 2 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl -6.795 1.00 91 A 20.79 20.67 13.41 13.33 6.88 6.34 3.03 2.87 2.22 1.47 1.36 1.28 1.12 2 2 2 2 2 2 2 2 2 1 1 2 2 P:y P:x P:y P:x P:z P:z P:z P:z P:y D:yz D:xz P:z P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 4 4 6 6 11 10 12 3 10 2 2 8 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl -6.767 1.00 92 A 20.27 20.23 19.09 19.00 4.13 4.13 3.72 3.71 1.66 1.65 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:x P:x P:y P:y P:z P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 9 8 11 10 9 8 10 11 11 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.467 1.00 93 A 23.96 19.23 10.50 10.50 9.89 9.87 2.94 2.15 2.14 1.93 1.92 1.02 1 1 2 2 2 2 1 2 2 2 2 2 D:x2-y2 D:xy P:y P:y P:x P:x D:yz P:x P:x P:y P:y D:x2-y2 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 4.402 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 0.00 2 2 5 7 12 3 2 7 5 12 3 2 Tc Tc Cl Cl Cl Cl Tc Cl Cl Cl Cl Tc -5.917 1.00 94 A 32.62 12.18 9.07 6.62 6.19 6.04 5.63 4.16 3.36 2.35 1.86 1 1 2 1 2 2 2 1 2 2 1 D:xz P:x P:z D:z2 P:z P:z P:z D:xz P:x P:x D:x2-y2 -6.622 -9.877 -9.437 -6.622 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -6.622 1.00 1.33 1.67 1.00 1.67 1.67 1.67 1.00 1.67 1.67 1.00 2 13 5 2 7 9 8 1 6 7 2 Tc O Cl Tc Cl Cl Cl Tc Cl Cl Tc -5.916 1.00 95 A 36.96 12.67 7.76 7.36 5.90 5.77 4.72 3.50 1.88 1.69 1.58 1.11 1.10 1.03 1.03 1 1 2 2 2 2 1 2 1 2 1 2 2 2 1 D:yz P:y P:z P:z P:z P:z D:yz P:y D:xy P:y D:z2 P:z P:x D:yz D:x2-y2 -6.622 -9.877 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -6.622 -9.437 -6.622 -9.437 -9.437 4.402 -6.622 1.00 1.33 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.00 1.67 1.67 0.00 1.00 2 13 12 3 11 10 1 6 2 3 2 5 12 2 2 Tc O Cl Cl Cl Cl Tc Cl Tc Cl Tc Cl Cl Tc Tc -2.820 0.00 96 A 43.21 34.65 5.32 3.74 3.74 3.51 3.51 -1.74 -1.39 1 1 1 2 2 2 2 2 2 D:x2-y2 D:xy D:yz P:y P:y P:x P:x D:x2-y2 D:xy -6.622 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 4.402 4.402 1.00 1.00 1.00 1.67 1.67 1.67 1.67 0.00 0.00 1 1 1 8 9 10 11 1 1 Tc Tc Tc Cl Cl Cl Cl Tc Tc -2.251 0.00 97 A 56.87 16.32 8.57 4.18 2.41 2.39 2.27 -2.19 2.04 1.22 -1.11 1 1 1 1 1 2 1 2 2 2 2 D:xz P:x D:z2 D:x2-y2 D:xz P:x D:yz D:xz P:z P:z P:x -6.622 -9.877 -6.622 -6.622 -6.622 -9.437 -6.622 4.402 -9.437 -9.437 10.312 1.00 1.33 1.00 1.00 1.00 1.67 1.00 0.00 1.67 1.67 0.00 1 13 1 1 2 4 1 1 8 9 13 Tc O Tc Tc Tc Cl Tc Tc Cl Cl O -2.250 0.00 98 A 61.56 16.73 5.58 4.16 2.61 2.45 -2.38 1.61 1.60 -1.14 1 1 1 1 1 2 2 2 2 2 D:yz P:y D:z2 D:xy D:yz P:y D:yz P:z P:z P:y -6.622 -9.877 -6.622 -6.622 -6.622 -9.437 4.402 -9.437 -9.437 10.312 1.00 1.33 1.00 1.00 1.00 1.67 0.00 1.67 1.67 0.00 1 13 1 1 2 4 1 10 11 13 Tc O Tc Tc Tc Cl Tc Cl Cl O -2.001 0.00 99 A 28.44 22.80 9.68 9.31 9.22 8.62 3.29 2.08 1.82 1.80 1.66 1.21 1 1 2 2 2 2 1 2 2 2 2 2 D:xy D:x2-y2 P:y P:y P:x P:x D:xz P:x P:y P:x P:y P:z -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 2 2 12 3 5 7 2 3 5 12 7 7 Tc Tc Cl Cl Cl Cl Tc Cl Cl Cl Cl Cl -1.578 0.00 100 A 34.18 17.26 8.89 6.13 4.20 3.10 2.88 2.61 2.53 2.39 2.19 2.18 1.14 1.10 1 1 2 1 2 1 1 2 2 2 1 2 1 1 D:z2 D:z2 P:z D:xz P:z D:xz S P:y P:x P:y D:yz P:x P:z D:yz -6.622 -6.622 -9.437 -6.622 -9.437 -6.622 -26.243 -9.437 -9.437 -9.437 -6.622 -9.437 -9.877 -6.622 1.00 1.00 1.67 1.00 1.67 1.00 2.00 1.67 1.67 1.67 1.00 1.67 1.33 1.00 2 1 6 2 4 1 13 12 5 3 2 7 13 1 Tc Tc Cl Tc Cl Tc O Cl Cl Cl Tc Cl O Tc -1.252 0.00 101 A 33.28 26.67 7.99 7.71 7.60 7.15 3.86 1.71 -1.50 1.50 1.50 1.38 -1.20 1 1 2 2 2 2 1 2 2 2 2 2 2 D:xy D:x2-y2 P:y P:y P:x P:x D:xz P:x D:xy P:x P:y P:y D:x2-y2 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 4.402 -9.437 -9.437 -9.437 4.402 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 0.00 1.67 1.67 1.67 0.00 1 1 11 10 8 9 1 10 1 11 8 9 1 Tc Tc Cl Cl Cl Cl Tc Cl Tc Cl Cl Cl Tc 0.263 0.00 102 A 33.42 14.45 11.91 6.35 6.00 4.63 3.93 2.30 2.24 2.14 2.14 2.08 -1.89 1.88 1.65 1.27 -1.24 -1.23 -1.23 -1.23 1.23 1.16 1.05 1.03 1 1 1 2 1 2 2 2 2 1 1 2 2 2 2 2 3 3 3 3 2 2 2 2 D:z2 P:z D:z2 S D:xz P:z S P:y P:x D:xz D:yz P:y D:z2 P:x P:z P:y S S S S P:x P:y P:x P:z -6.622 -9.877 -6.622 -5.571 -6.622 -9.437 -5.571 -9.437 -9.437 -6.622 -6.622 -9.437 4.402 -9.437 -9.437 -9.437 5.941 5.941 5.941 5.941 -9.437 -9.437 -9.437 -0.616 1.00 1.33 1.00 2.00 1.00 1.67 2.00 1.67 1.67 1.00 1.00 1.67 0.00 1.67 1.67 1.67 0.00 0.00 0.00 0.00 1.67 1.67 1.67 0.00 1 13 2 1 1 4 2 11 8 2 1 10 1 9 6 12 8 10 11 9 5 3 7 1 Tc O Tc Tc Tc Cl Tc Cl Cl Tc Tc Cl Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc 0.585 0.00 103 A 46.33 41.94 21.92 17.50 -3.49 -3.49 -3.49 -3.49 -3.02 -3.02 -3.02 -3.01 -2.61 -2.34 3 3 2 2 3 3 3 3 3 3 3 3 3 3 S S S S S S S S S S S S S S 1.047 1.047 -5.571 -5.571 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 2 1 5 12 3 7 8 11 10 9 6 4 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 1.031 0.00 104 A 43.85 39.10 24.22 22.88 -7.54 -6.92 -2.76 -2.59 1.65 -1.65 -1.65 -1.65 -1.65 -1.55 -1.55 -1.55 -1.55 -1.38 1.36 -1.29 -1.12 3 3 2 2 3 3 2 2 1 3 3 3 3 3 3 3 3 2 1 2 2 S S S S S S P:z P:z D:z2 S S S S S S S S D:z2 P:z P:z D:z2 1.047 1.047 -5.571 -5.571 5.941 5.941 -0.616 -0.616 -6.622 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 4.402 -9.877 10.312 4.402 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 1 2 1 2 4 6 2 1 1 8 11 10 9 5 12 3 7 1 13 13 2 Tc Tc Tc Tc Cl Cl Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc O O Tc -24.712 1.00 49 A 94.73 1.87 1.69 1 1 1 S D:z2 D:z2 -26.243 -6.622 -6.622 2.00 1.00 1.00 13 1 2 O Tc Tc -20.764 1.00 50 A 21.42 21.40 21.38 21.30 7.92 1.09 1.09 1.09 1.09 2 2 2 2 2 2 2 2 2 S S S S S S S S S -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 8 10 9 11 4 5 7 3 12 Cl Cl Cl Cl Cl Cl Cl Cl Cl -20.712 1.00 51 A 21.15 21.13 21.11 21.04 9.16 2 2 2 2 2 S S S S S -22.639 -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 2.00 5 3 7 12 6 Cl Cl Cl Cl Cl -20.405 1.00 52 A 22.23 21.89 21.39 21.13 2.87 2.85 2.82 2.82 1.66 1.33 2 2 2 2 2 2 2 2 1 1 S S S S S S S S D:xy D:x2-y2 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -6.622 -6.622 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 10 8 9 11 12 7 5 3 1 1 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -20.376 1.00 53 A 41.58 41.24 8.62 8.39 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 9 8 5 7 Cl Cl Cl Cl -20.376 1.00 54 A 41.79 41.03 8.75 8.26 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 11 10 3 12 Cl Cl Cl Cl -20.341 1.00 55 A 22.08 21.90 21.59 21.48 3.11 2.98 2.77 2.67 1.43 1.15 2 2 2 2 2 2 2 2 1 1 S S S S S S S S D:xy D:x2-y2 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -6.622 -6.622 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 3 5 7 12 11 9 8 10 2 2 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -20.314 1.00 56 A 41.73 41.18 8.57 8.56 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 7 5 8 9 Cl Cl Cl Cl -20.314 1.00 57 A 42.02 40.89 8.57 8.56 2 2 2 2 S S S S -22.639 -22.639 -22.639 -22.639 2.00 2.00 2.00 2.00 12 3 10 11 Cl Cl Cl Cl -20.170 1.00 58 A 87.33 2.14 2.12 2.12 2.12 1.89 1.41 2 2 2 2 2 2 1 S S S S S S D:z2 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -6.622 2.00 2.00 2.00 2.00 2.00 2.00 1.00 4 11 9 10 8 6 1 Cl Cl Cl Cl Cl Cl Tc -20.140 1.00 59 A 87.36 2.42 2.20 2.18 2.17 2.17 1.16 2 2 2 2 2 2 1 S S S S S S D:z2 -22.639 -22.639 -22.639 -22.639 -22.639 -22.639 -6.622 2.00 2.00 2.00 2.00 2.00 2.00 1.00 6 4 12 7 3 5 2 Cl Cl Cl Cl Cl Cl Tc -12.087 1.00 60 A 57.47 13.09 8.95 3.18 2.67 2.34 1.98 1.72 1.60 1.37 1.14 -1.00 1 1 1 1 2 1 2 2 1 2 1 2 P:z D:z2 D:z2 P:x P:z D:xz P:z D:z2 D:xz D:z2 P:y S -9.877 -6.622 -6.622 -9.877 -9.437 -6.622 -9.437 4.402 -6.622 4.402 -9.877 -5.571 1.33 1.00 1.00 1.33 1.67 1.00 1.67 0.00 1.00 0.00 1.33 2.00 13 1 2 13 4 1 6 1 2 2 13 2 O Tc Tc O Cl Tc Cl Tc Tc Tc O Tc -10.443 1.00 61 A 42.15 25.95 5.36 5.05 3.91 3.53 2.43 2.09 1.77 1.55 -1.36 1.18 1.04 1 1 1 1 2 2 1 2 2 1 2 2 1 P:x D:xz D:xz D:z2 P:z P:z P:z P:x P:z D:x2-y2 D:xz P:z D:z2 -9.877 -6.622 -6.622 -6.622 -9.437 -9.437 -9.877 -9.437 -9.437 -6.622 4.402 -9.437 -6.622 1.33 1.00 1.00 1.00 1.67 1.67 1.33 1.67 1.67 1.00 0.00 1.67 1.00 13 1 2 1 9 8 13 4 7 1 1 5 2 O Tc Tc Tc Cl Cl O Cl Cl Tc Tc Cl Tc -10.442 1.00 62 A 43.76 29.24 6.04 3.74 3.69 2.17 1.55 -1.53 1.47 1.44 1.42 1 1 1 2 2 2 1 2 2 2 1 P:y D:yz D:yz P:z P:z P:y D:xy D:yz P:z P:z D:z2 -9.877 -6.622 -6.622 -9.437 -9.437 -9.437 -6.622 4.402 -9.437 -9.437 -6.622 1.33 1.00 1.00 1.67 1.67 1.67 1.00 0.00 1.67 1.67 1.00 13 1 2 11 10 4 1 1 12 3 1 O Tc Tc Cl Cl Cl Tc Tc Cl Cl Tc -9.898 1.00 63 A 20.03 16.10 11.96 11.54 11.53 10.80 2.57 2.33 2.28 2.24 2.09 1.49 1 1 2 2 2 2 2 1 2 2 2 2 D:xy D:x2-y2 P:y P:y P:x P:x P:x D:xz P:y P:x P:y P:z -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1 1 11 10 8 9 10 1 8 11 9 9 Tc Tc Cl Cl Cl Cl Cl Tc Cl Cl Cl Cl -9.873 1.00 64 A 15.34 15.01 14.41 13.83 6.83 5.66 3.24 2.96 2.83 2.68 2.38 1.63 1.59 1.21 2 2 2 2 1 2 2 2 2 2 3 2 2 1 P:y P:y P:x P:x D:z2 S P:x P:x P:y P:y S P:z P:z D:xz -9.437 -9.437 -9.437 -9.437 -6.622 -5.571 -9.437 -9.437 -9.437 -9.437 1.047 -9.437 -9.437 -6.622 1.67 1.67 1.67 1.67 1.00 2.00 1.67 1.67 1.67 1.67 0.00 1.67 1.67 1.00 11 10 8 9 1 1 10 11 8 9 1 9 4 1 Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Tc Cl Cl Tc -9.681 1.00 65 A 16.01 15.73 15.18 14.69 5.18 4.19 3.36 3.12 2.98 2.85 2.65 2.19 1.65 1.03 2 2 2 2 1 2 2 2 2 2 2 3 2 2 P:y P:y P:x P:x D:z2 S P:x P:x P:y P:y P:z S P:z P:z -9.437 -9.437 -9.437 -9.437 -6.622 -5.571 -9.437 -9.437 -9.437 -9.437 -9.437 1.047 -9.437 -9.437 1.67 1.67 1.67 1.67 1.00 2.00 1.67 1.67 1.67 1.67 1.67 0.00 1.67 1.67 12 3 5 7 2 2 3 12 5 7 6 2 7 5 Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Tc Cl Cl -9.644 1.00 66 A 26.52 21.32 10.12 10.12 9.50 9.48 3.25 2.07 2.06 1.86 1.86 1 1 2 2 2 2 1 2 2 2 2 D:x2-y2 D:xy P:y P:y P:x P:x D:yz P:x P:x P:y P:y -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1 1 8 9 10 11 1 9 8 11 10 Tc Tc Cl Cl Cl Cl Tc Cl Cl Cl Cl -9.525 1.00 67 A 16.11 13.83 13.26 13.18 12.93 12.20 3.00 2.60 2.54 2.35 1.86 1.81 1 2 2 2 1 2 2 2 2 2 1 2 D:xy P:y P:y P:x D:x2-y2 P:x P:x P:y P:x P:y D:xz P:z -6.622 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 1.00 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.00 1.67 2 12 3 5 2 7 3 5 12 7 2 7 Tc Cl Cl Cl Tc Cl Cl Cl Cl Cl Tc Cl -8.899 1.00 68 A 30.85 27.15 4.23 4.13 2.77 2.68 2.67 2.58 2.04 2.00 1.98 1.94 1.93 1.71 1.59 1.51 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 P:z P:z D:z2 D:z2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:z P:x -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -0.616 -9.437 -0.616 -9.437 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 1.67 0.00 1.67 4 6 2 1 8 11 10 9 7 3 12 5 1 4 2 6 Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Tc Cl -8.817 1.00 69 A 17.22 11.27 8.45 7.37 6.03 5.67 4.63 4.38 3.76 3.29 2.69 2.68 1.97 1.97 1.95 1.80 1.60 1.49 1.28 1.14 1.07 2 2 2 2 2 2 2 1 1 1 1 2 1 2 1 2 2 1 2 2 2 P:x P:x P:x P:z P:y P:x P:x D:xz P:x D:yz P:y P:z D:xz P:z D:z2 P:x P:y D:yz P:y P:x P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.877 -6.622 -9.877 -9.437 -6.622 -9.437 -6.622 -0.616 -9.437 -6.622 -0.616 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.33 1.00 1.33 1.67 1.00 1.67 1.00 0.00 1.67 1.00 0.00 1.67 1.67 9 8 4 8 4 11 10 1 13 1 13 7 2 5 1 1 9 2 1 6 4 Cl Cl Cl Cl Cl Cl Cl Tc O Tc O Cl Tc Cl Tc Tc Cl Tc Tc Cl Cl -8.817 1.00 70 A 16.73 13.09 9.22 6.29 5.77 5.60 4.99 4.11 3.84 3.76 2.80 2.60 2.40 2.33 2.22 1.99 1.96 1.69 1.34 1.24 2 2 2 2 1 2 2 1 2 1 1 1 2 2 2 2 2 1 2 2 P:y P:y P:y P:x D:yz P:y P:y P:y P:z D:xz P:x D:yz P:z P:x P:z P:z P:y D:xz P:x P:y -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.877 -9.437 -6.622 -9.877 -6.622 -9.437 -9.437 -9.437 -9.437 -0.616 -6.622 -0.616 -9.437 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.33 1.67 1.00 1.33 1.00 1.67 1.67 1.67 1.67 0.00 1.00 0.00 1.67 10 11 4 4 1 9 8 13 11 1 13 2 3 11 12 10 1 2 1 6 Cl Cl Cl Cl Tc Cl Cl O Cl Tc O Tc Cl Cl Cl Cl Tc Tc Tc Cl -8.710 1.00 71 A 17.00 16.93 16.03 15.83 8.34 6.69 3.54 3.41 3.12 3.10 1.42 1.41 1.03 2 2 2 2 1 1 2 2 2 2 2 2 1 P:y P:y P:x P:x D:x2-y2 D:xy P:x P:x P:y P:y P:z P:z D:yz -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.00 5 7 3 12 2 2 7 5 12 3 3 12 2 Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Tc -8.608 1.00 72 A 18.89 13.92 13.22 10.59 6.83 6.20 5.66 4.02 3.11 3.01 2.80 2.41 2 2 2 2 2 2 2 2 1 2 2 2 P:x P:y P:x P:x P:x P:z P:y P:y D:yz P:x P:z P:y -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -0.616 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 0.00 7 6 5 12 3 5 3 12 2 6 3 2 Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Cl Tc -8.608 1.00 73 A 18.31 14.84 13.86 9.64 7.45 5.60 4.80 4.26 3.55 3.10 3.09 2.40 1.04 2 2 2 2 2 2 2 2 2 1 2 2 2 P:y P:y P:x P:y P:y P:x P:z P:z P:y D:xz P:x P:x P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -0.616 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 0.00 1.67 3 12 6 7 5 7 5 12 6 2 5 2 3 Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Tc Cl -8.374 1.00 74 A 29.87 22.50 8.42 3.62 3.30 3.27 3.18 3.05 2.98 2.86 2.74 1.65 1.25 1.08 2 2 1 2 2 2 2 2 2 2 2 2 2 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x D:z2 -9.437 -9.437 -9.877 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 6 4 13 7 9 3 12 10 11 5 8 6 4 2 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc -8.151 1.00 75 A 13.53 11.48 9.92 7.16 6.57 4.68 4.14 3.64 3.53 3.38 3.30 3.15 3.11 2.79 1.82 1.63 1.49 1.41 1.08 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 2 2 P:z P:x P:x P:z P:x P:z P:x P:x D:xz P:y P:x P:x D:xz P:y P:y P:y P:y P:x P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.67 7 8 5 9 9 5 6 11 1 8 10 7 2 5 9 11 10 12 3 Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Cl Cl Tc Cl Cl Cl Cl Cl Cl -8.151 1.00 76 A 11.05 8.82 8.75 8.24 8.02 4.55 4.38 4.30 4.20 4.03 3.86 3.70 3.65 3.22 2.92 1.78 1.56 1.54 1.46 1.24 2 2 2 2 2 2 2 2 1 2 2 1 2 2 2 2 2 2 2 2 P:y P:z P:y P:z P:y P:y P:y P:x D:yz P:x P:y D:yz P:y P:z P:z P:x P:x P:x P:y P:y -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 11 3 12 12 10 3 6 10 1 3 9 2 8 10 11 8 11 9 7 5 Cl Cl Cl Cl Cl Cl Cl Cl Tc Cl Cl Tc Cl Cl Cl Cl Cl Cl Cl Cl -7.630 1.00 77 A 10.12 9.82 9.52 9.47 9.34 8.73 8.42 8.35 8.17 7.76 2 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 4 8 11 10 9 5 12 3 7 6 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.515 1.00 78 A 9.08 8.55 7.81 7.28 7.24 7.14 5.98 5.55 5.21 5.07 4.38 3.78 3.39 3.27 2.73 2.24 2.03 1.44 1.21 1.04 1.03 2 2 1 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:z P:z P:z P:y P:x P:y P:z P:x P:y P:x P:x P:z P:x P:y P:z P:z P:y -9.437 -9.437 -9.877 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.877 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 10 4 13 11 9 7 8 4 6 13 5 3 6 5 12 11 8 10 12 4 11 Cl Cl O Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.515 1.00 79 A 9.30 9.25 8.49 8.15 7.92 6.44 5.80 5.68 5.35 5.30 4.95 3.74 3.54 3.11 2.56 1.81 1.37 1.21 1.06 2 2 1 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:z P:z P:x P:y P:z P:x P:z P:y P:x P:y P:y P:x P:y P:x P:x -9.437 -9.437 -9.877 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.877 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 4 8 13 9 10 3 4 6 11 13 12 5 6 7 12 9 11 11 8 Cl Cl O Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.500 1.00 80 A 14.20 13.89 13.65 13.18 9.65 9.46 9.43 9.09 1.15 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 11 10 9 5 3 12 7 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.333 1.00 81 A 21.75 21.42 14.70 11.26 3.63 3.41 3.22 2.74 2.51 2.20 1.92 1.82 1.36 1.32 1.31 1.07 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 P:y P:y P:y P:y P:z P:x P:x P:x P:y P:z P:y P:y P:y P:y P:y P:y -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.877 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 8 9 11 10 10 9 8 10 4 11 12 13 5 7 3 6 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl -7.333 1.00 82 A 20.68 20.13 15.14 9.58 7.18 2.97 2.85 2.35 2.03 2.02 1.97 1.70 1.42 1.40 1.31 1.24 1.06 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 P:x P:x P:x P:x P:z P:y P:y P:x P:x P:z P:y P:x P:z P:z P:x P:x P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.877 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 10 11 8 9 9 10 11 4 5 11 8 13 7 10 3 12 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl -7.241 1.00 83 A 30.31 30.24 8.72 7.92 5.66 5.63 2.94 2.94 1.45 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:x P:x P:y P:y P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 5 7 12 3 7 5 8 9 3 Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.241 1.00 84 A 28.54 28.42 8.49 7.20 5.05 5.02 2.77 2.75 2.52 2.42 1.68 1.18 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:y P:y P:x P:x P:z P:z P:z P:y -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 3 12 5 7 3 12 10 11 12 3 7 5 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.059 1.00 85 A 14.80 13.62 13.54 13.49 10.19 9.40 9.27 9.27 1.29 2 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 5 7 12 3 8 9 10 11 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.045 1.00 86 A 11.91 10.71 9.37 9.27 9.24 8.01 7.71 7.68 7.63 6.65 4.06 -1.12 1.09 2 2 2 2 2 2 2 2 2 2 1 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.877 10.312 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 0.00 1.67 6 4 12 5 3 7 11 8 10 9 13 13 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O Cl -6.912 1.00 87 A 20.21 20.08 18.75 18.59 4.19 4.13 3.75 3.49 2.08 2.06 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:x P:x P:y P:y P:z P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 9 10 11 9 8 11 10 11 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.909 1.00 88 A 16.29 14.69 13.45 11.59 10.17 8.40 6.57 5.37 2.60 2.14 1.40 1.34 1.30 1.11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:z P:y P:z P:x P:y P:z P:z P:x P:z P:z P:z P:z P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 4 8 4 9 6 6 5 7 9 4 10 6 11 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.909 1.00 89 A 17.80 13.95 13.07 12.38 11.12 8.72 6.26 5.76 1.85 1.77 1.52 1.16 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:x P:z P:z P:y P:x P:z P:z P:y P:x P:z P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 4 4 11 10 6 6 12 3 10 11 8 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.796 1.00 90 A 20.07 18.83 12.95 12.14 8.33 5.05 3.45 2.91 2.72 2.50 1.76 1.25 1.08 1.03 2 2 2 2 2 2 2 2 2 2 2 1 1 2 P:y P:x P:y P:x P:z P:z P:z P:x P:z P:z P:z D:yz D:xz P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 6 6 4 4 5 7 8 7 6 9 4 1 1 3 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl -6.795 1.00 91 A 20.79 20.67 13.41 13.33 6.88 6.34 3.03 2.87 2.22 1.47 1.36 1.28 1.12 2 2 2 2 2 2 2 2 2 1 1 2 2 P:y P:x P:y P:x P:z P:z P:z P:z P:y D:yz D:xz P:z P:x -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -6.622 -6.622 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 6 6 4 4 12 3 11 10 3 1 1 5 12 Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl -6.767 1.00 92 A 20.27 20.23 19.09 19.00 4.13 4.13 3.72 3.71 1.66 1.65 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:x P:x P:y P:y P:z P:z -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 -9.437 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 5 12 3 7 5 3 12 12 3 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.467 1.00 93 A 23.96 19.23 10.50 10.50 9.89 9.87 2.94 2.15 2.14 1.93 1.92 1.02 1 1 2 2 2 2 1 2 2 2 2 2 D:x2-y2 D:xy P:y P:y P:x P:x D:yz P:x P:x P:y P:y D:x2-y2 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 4.402 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 0.00 1 1 8 9 11 10 1 9 8 11 10 1 Tc Tc Cl Cl Cl Cl Tc Cl Cl Cl Cl Tc -5.917 1.00 94 A 32.62 12.18 9.07 6.62 6.19 6.04 5.63 4.16 3.36 2.35 1.86 1 1 2 1 2 2 2 1 2 2 1 D:xz P:x P:z D:z2 P:z P:z P:z D:xz P:x P:x D:x2-y2 -6.622 -9.877 -9.437 -6.622 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -6.622 1.00 1.33 1.67 1.00 1.67 1.67 1.67 1.00 1.67 1.67 1.00 1 13 8 1 9 7 5 2 4 9 1 Tc O Cl Tc Cl Cl Cl Tc Cl Cl Tc -5.916 1.00 95 A 36.96 12.67 7.76 7.36 5.90 5.77 4.72 3.50 1.88 1.69 1.58 1.11 1.10 1.03 1.03 1 1 2 2 2 2 1 2 1 2 1 2 2 2 1 D:yz P:y P:z P:z P:z P:z D:yz P:y D:xy P:y D:z2 P:z P:x D:yz D:x2-y2 -6.622 -9.877 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -6.622 -9.437 -6.622 -9.437 -9.437 4.402 -6.622 1.00 1.33 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.00 1.67 1.67 0.00 1.00 1 13 11 10 12 3 2 4 1 10 1 8 11 1 1 Tc O Cl Cl Cl Cl Tc Cl Tc Cl Tc Cl Cl Tc Tc -2.820 0.00 96 A 43.21 34.65 5.32 3.74 3.74 3.52 3.51 -1.74 -1.39 1 1 1 2 2 2 2 2 2 D:x2-y2 D:xy D:yz P:y P:y P:x P:x D:x2-y2 D:xy -6.622 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 4.402 4.402 1.00 1.00 1.00 1.67 1.67 1.67 1.67 0.00 0.00 2 2 2 5 7 3 12 2 2 Tc Tc Tc Cl Cl Cl Cl Tc Tc -2.251 0.00 97 A 56.87 16.32 8.57 4.19 2.41 2.39 2.27 -2.19 2.04 1.22 -1.11 1 1 1 1 1 2 1 2 2 2 2 D:xz P:x D:z2 D:x2-y2 D:xz P:x D:yz D:xz P:z P:z P:x -6.622 -9.877 -6.622 -6.622 -6.622 -9.437 -6.622 4.402 -9.437 -9.437 10.312 1.00 1.33 1.00 1.00 1.00 1.67 1.00 0.00 1.67 1.67 0.00 2 13 2 2 1 6 2 2 5 7 13 Tc O Tc Tc Tc Cl Tc Tc Cl Cl O -2.250 0.00 98 A 61.57 16.73 5.58 4.16 2.61 2.45 -2.38 1.61 1.60 -1.14 1 1 1 1 1 2 2 2 2 2 D:yz P:y D:z2 D:xy D:yz P:y D:yz P:z P:z P:y -6.622 -9.877 -6.622 -6.622 -6.622 -9.437 4.402 -9.437 -9.437 10.312 1.00 1.33 1.00 1.00 1.00 1.67 0.00 1.67 1.67 0.00 2 13 2 2 1 6 2 3 12 13 Tc O Tc Tc Tc Cl Tc Cl Cl O -2.001 0.00 99 A 28.44 22.80 9.68 9.31 9.22 8.62 3.29 2.08 1.82 1.80 1.66 1.21 1 1 2 2 2 2 1 2 2 2 2 2 D:xy D:x2-y2 P:y P:y P:x P:x D:xz P:x P:y P:x P:y P:z -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 -9.437 -9.437 -9.437 -9.437 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1 1 11 10 8 9 1 10 8 11 9 9 Tc Tc Cl Cl Cl Cl Tc Cl Cl Cl Cl Cl -1.578 0.00 100 A 34.18 17.26 8.88 6.14 4.20 3.10 2.88 2.61 2.53 2.39 2.19 2.18 1.14 1.10 1 1 2 1 2 1 1 2 2 2 1 2 1 1 D:z2 D:z2 P:z D:xz P:z D:xz S P:y P:x P:y D:yz P:x P:z D:yz -6.622 -6.622 -9.437 -6.622 -9.437 -6.622 -26.243 -9.437 -9.437 -9.437 -6.622 -9.437 -9.877 -6.622 1.00 1.00 1.67 1.00 1.67 1.00 2.00 1.67 1.67 1.67 1.00 1.67 1.33 1.00 1 2 4 1 6 2 13 11 8 10 1 9 13 2 Tc Tc Cl Tc Cl Tc O Cl Cl Cl Tc Cl O Tc -1.252 0.00 101 A 33.28 26.67 7.99 7.71 7.60 7.15 3.86 1.71 -1.50 1.50 1.50 1.38 -1.20 1 1 2 2 2 2 1 2 2 2 2 2 2 D:xy D:x2-y2 P:y P:y P:x P:x D:xz P:x D:xy P:x P:y P:y D:x2-y2 -6.622 -6.622 -9.437 -9.437 -9.437 -9.437 -6.622 -9.437 4.402 -9.437 -9.437 -9.437 4.402 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 0.00 1.67 1.67 1.67 0.00 2 2 12 3 5 7 2 3 2 12 5 7 2 Tc Tc Cl Cl Cl Cl Tc Cl Tc Cl Cl Cl Tc 0.263 0.00 102 A 33.41 14.45 11.91 6.35 5.99 4.63 3.94 2.30 2.24 2.14 2.14 2.08 -1.89 1.88 1.65 1.27 -1.23 -1.23 -1.23 -1.23 1.23 1.16 1.05 1.03 1 1 1 2 1 2 2 2 2 1 1 2 2 2 2 2 3 3 3 3 2 2 2 2 D:z2 P:z D:z2 S D:xz P:z S P:y P:x D:xz D:yz P:y D:z2 P:x P:z P:y S S S S P:x P:y P:x P:z -6.622 -9.877 -6.622 -5.571 -6.622 -9.437 -5.571 -9.437 -9.437 -6.622 -6.622 -9.437 4.402 -9.437 -9.437 -9.437 5.941 5.941 5.941 5.941 -9.437 -9.437 -9.437 -0.616 1.00 1.33 1.00 2.00 1.00 1.67 2.00 1.67 1.67 1.00 1.00 1.67 0.00 1.67 1.67 1.67 0.00 0.00 0.00 0.00 1.67 1.67 1.67 0.00 2 13 1 2 2 6 1 12 5 1 2 3 2 7 4 11 5 3 12 7 8 10 9 2 Tc O Tc Tc Tc Cl Tc Cl Cl Tc Tc Cl Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc 0.585 0.00 103 A 46.33 41.95 21.92 17.50 -3.49 -3.49 -3.49 -3.49 -3.02 -3.02 -3.02 -3.01 -2.61 -2.34 3 3 2 2 3 3 3 3 3 3 3 3 3 3 S S S S S S S S S S S S S S 1.047 1.047 -5.571 -5.571 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 5.941 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 2 1 2 8 11 10 9 5 12 3 7 4 6 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 1.031 0.00 104 A 43.82 39.13 24.25 22.86 -7.54 -6.92 -2.76 -2.59 -1.65 -1.65 -1.65 1.65 -1.65 -1.55 -1.55 -1.55 -1.54 -1.37 1.36 -1.29 -1.13 3 3 2 2 3 3 2 2 3 3 3 1 3 3 3 3 3 2 1 2 2 S S S S S S P:z P:z S S S D:z2 S S S S S D:z2 P:z P:z D:z2 1.047 1.047 -5.571 -5.571 5.941 5.941 -0.616 -0.616 5.941 5.941 5.941 -6.622 5.941 5.941 5.941 5.941 5.941 4.402 -9.877 10.312 4.402 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 2 1 2 1 6 4 1 2 5 12 3 2 7 8 11 10 9 2 13 13 1 Tc Tc Tc Tc Cl Cl Tc Tc Cl Cl Cl Tc Cl Cl Cl Cl Cl Tc O O Tc