AMS 2021.101 r94406 2021-05-14 2025-09-04T10:57:28.000 GEOMETRY OPTIMIZATION DFT PBEc PBEx PBEc PBEx 717.538258 AuxInfo=1/1/N:5;15;3;7;8;9;10;11;14;16;2;4;12;17;6;1;13/rA:17nTcK4ClK4ClOClClClClClK4TcClClClK4/rB:;s1s2;;s1;s1;s1;s4;s1s2s4;;s1s4;s7s8s10s11;s6s8s10;s2s13;s13;s2s4s13;s3s7s10s14;/rC:7.0126,0,1.9805;3.5438,0,0;5.3014,1.7122,1.9913;7.0126,-3.4753,0;7.0127,0,4.372;7.0128,0,0;8.7239,1.7122,1.9913;8.7239,-1.7122,-1.9913;5.3014,-1.7122,1.9913;8.7239,1.7122,-1.9913;8.7239,-1.7122,1.9913;10.4814,0,0;7.0126,0,-1.9805;5.3014,1.7122,-1.9913;7.0127,0,-4.372;5.3014,-1.7122,-1.9913;7.0126,3.4753,0;/R:/0/N:5,15,3,7,9,11,14,10,16,8,17,2,12,4,6,1,13/E:(1,2)(3,4,5,6,7,8,9,10)(11,12,13,14)(16,17)/CRV:11.4,12.4,13.4,14.4,16.6,17.6 Unrestricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 1299.01472422 3680.93509035 Water DFT PW92 == Not Default == UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms Tc 7.0126 0.0 1.852602 adf.R=1.967 K 3.5063 0.0 0.0 adf.R=2.575 Cl 5.334835 1.677765 1.960338 adf.R=2.05 K 7.0126 -3.5063 0.0 adf.R=2.575 Cl 7.0126 0.0 4.239841 adf.R=2.05 O 7.0126 0.0 0.0 adf.R=1.72 Cl 8.690365 1.677765 1.960338 adf.R=2.05 Cl 8.690365 -1.677765 -1.960338 adf.R=2.05 Cl 5.334835 -1.677765 1.960338 adf.R=2.05 Cl 8.690365 1.677765 -1.960338 adf.R=2.05 Cl 8.690365 -1.677765 1.960338 adf.R=2.05 K 10.5189 0.0 0.0 adf.R=2.575 Tc 7.0126 -0.0 -1.852602 adf.R=1.967 Cl 5.334835 1.677765 -1.960338 adf.R=2.05 Cl 7.0126 -0.0 -4.239841 adf.R=2.05 Cl 5.334835 -1.677765 -1.960338 adf.R=2.05 K 7.0126 3.5063 0.0 adf.R=2.575 End BondOrders 1 3 1.0 1 5 1.0 1 6 1.0 1 7 1.0 1 9 1.0 1 11 1.0 2 3 1.0 2 9 1.0 2 14 1.0 2 16 1.0 4 8 1.0 4 9 1.0 4 11 1.0 4 16 1.0 12 7 1.0 12 8 1.0 12 10 1.0 12 11 1.0 13 6 1.0 13 8 1.0 13 10 1.0 13 14 1.0 13 15 1.0 13 16 1.0 17 3 1.0 17 7 1.0 17 10 1.0 17 14 1.0 End End Engine ADF Basis Type TZP Core Small End SpinPolarization 6 XC GGA PBE 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 0 6 SCF CONVERGED 717.538258 AuxInfo=1/1/N:5;15;3;7;8;9;10;11;14;16;2;4;12;17;6;1;13/rA:17nTcK4ClK4ClOClClClClClK4TcClClClK4/rB:;s1s2;;s1;s1;s1;s4;s1s2s4;;s1s4;s7s8s10s11;s6s8s10;s2s13;s13;s2s4s13;s3s7s10s14;/rC:7.0126,0,1.9805;3.5438,0,0;5.3014,1.7122,1.9913;7.0126,-3.4753,0;7.0127,0,4.372;7.0128,0,0;8.7239,1.7122,1.9913;8.7239,-1.7122,-1.9913;5.3014,-1.7122,1.9913;8.7239,1.7122,-1.9913;8.7239,-1.7122,1.9913;10.4814,0,0;7.0126,0,-1.9805;5.3014,1.7122,-1.9913;7.0127,0,-4.372;5.3014,-1.7122,-1.9913;7.0126,3.4753,0;/R:/0/N:5,15,3,7,9,11,14,10,16,8,17,2,12,4,6,1,13/E:(1,2)(3,4,5,6,7,8,9,10)(11,12,13,14)(16,17)/CRV:11.4,12.4,13.4,14.4,16.6,17.6 665.36558200 10.43665200 717.82662702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Tc K Cl K Cl O Cl Cl Cl Cl Cl K Tc Cl Cl Cl K 1.545543 0.751794 -0.449456 0.752726 -0.540954 -1.422559 -0.449453 -0.449453 -0.449458 -0.449455 -0.449455 0.751779 1.545543 -0.449456 -0.540954 -0.449458 0.752725 1.178453 0.750584 -0.405078 0.751607 -0.573791 -0.973061 -0.405076 -0.405077 -0.405081 -0.405079 -0.405079 0.750569 1.178453 -0.405079 -0.573791 -0.405081 0.751606 1.259105 0.835227 -0.457488 0.836108 -0.590815 -1.019343 -0.457479 -0.457481 -0.457491 -0.457482 -0.457484 0.835205 1.259105 -0.457489 -0.590815 -0.457490 0.836106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Tc K Cl K Cl O Cl Cl Cl Cl Cl K Tc Cl Cl Cl K 2.242112 0.007716 0.080904 0.007731 0.120607 0.596474 0.080895 0.080895 0.080904 0.080894 0.080894 0.007716 2.242112 0.080905 0.120607 0.080904 0.007731 1.934861 0.016410 0.131576 0.016359 0.204591 0.603003 0.131562 0.131563 0.131576 0.131562 0.131562 0.016412 1.934861 0.131576 0.204591 0.131575 0.016360 1.923480 0.014961 0.135632 0.014874 0.196606 0.615162 0.135616 0.135616 0.135631 0.135616 0.135616 0.014967 1.923480 0.135632 0.196606 0.135631 0.014874 -57.489309 60.732592 -5.043916 -67.060469 -2.062842 0.000000 -70.923936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Tc K Cl K Cl O Cl Cl Cl Cl Cl K Tc Cl Cl Cl K 0.89616704 0.94935430 -0.48742615 0.94959482 -0.44455400 -0.80169769 -0.48742484 -0.48742493 -0.48742860 -0.48742721 -0.48742729 0.94934246 0.89616709 -0.48742618 -0.44455400 -0.48742858 0.94959375 2.42419773 0.00652894 0.05585213 0.00653930 0.09280257 0.49307243 0.05584569 0.05584576 0.05585151 0.05584495 0.05584502 0.00653065 2.42419775 0.05585229 0.09280257 0.05585134 0.00653934 -0.00057738 0.00001205 -0.00000010 0.000012 65.19851597 0.00021362 -0.00000217 65.67562623 0.00017312 -130.87414220 12.00000000 12.03125222 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 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 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 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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 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 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -250.745668 -250.745526 -250.745505 -250.745432 -250.745425 -250.745377 -250.745246 -250.745236 -250.260070 -250.260051 -189.608110 -189.608109 -189.608095 -189.608092 -189.607984 -189.607983 -189.607970 -189.607968 -189.497024 -189.497020 -189.497008 -189.497003 -189.496897 -189.496895 -189.496882 -189.496879 -189.480118 -189.480115 -189.480100 -189.480096 -189.479985 -189.479982 -189.479968 -189.479965 -189.121238 -189.121234 -189.006691 -189.006689 -189.006661 -189.006660 -73.651247 -73.651044 -45.937100 -45.937027 -45.936457 -45.936385 -45.810046 -45.794024 -34.858394 -34.858365 -34.853040 -34.852786 -22.885842 -20.090975 -20.089318 -19.773741 -19.756648 -19.755839 -19.697699 -19.697390 -19.689531 -19.256943 -19.241155 -18.221840 -18.215328 -18.214640 -18.213824 -18.212580 -18.175483 -18.170036 -18.166922 -18.164489 -18.159538 -18.159394 -18.144454 -11.034141 -9.964058 -9.918384 -9.892349 -9.888092 -9.887920 -9.877814 -9.476474 -9.404182 -8.960022 -8.916455 -8.915626 -8.761790 -8.761256 -8.485234 -8.484714 -8.360411 -7.873948 -7.691545 -7.593595 -7.591403 -7.490608 -7.487510 -7.293547 -7.180777 -7.180570 -7.142026 -7.135451 -7.115080 -6.930591 -6.930410 -6.742084 -6.742043 -6.174464 -6.108707 -5.985807 -5.985578 -5.020085 -5.019691 -3.478109 -3.421867 -3.353960 -1.899325 -0.943492 -0.468011 -0.465934 -0.087472 0.177185 0.703567 0.741238 0.897992 0.898783 0.985419 0.986013 1.019456 1.145717 1.244947 1.246059 1.385854 1.455559 1.575984 1.771327 2.103129 2.103625 2.117953 2.528210 2.584728 2.590181 2.638002 2.861140 2.922224 2.924493 2.944822 2.979139 2.991975 2.993944 3.024323 3.303685 3.356108 3.403667 3.711402 3.711821 3.934500 3.962330 3.963991 4.169445 4.181803 4.656011 4.661231 4.956115 5.028297 5.029246 5.157553 5.168200 5.622307 5.625061 5.813759 5.897318 6.235006 6.265333 6.324742 6.324816 6.555078 6.555753 6.623239 6.647977 6.649178 6.685599 7.029610 7.462557 7.575958 7.743721 7.749526 7.933822 8.005111 8.007191 8.311361 8.505712 8.508386 8.572547 8.614686 8.906963 9.058396 9.064749 9.258433 9.290939 9.295323 9.556246 9.607973 9.608103 9.618474 9.707927 9.924192 10.007119 10.008817 10.069925 10.072867 10.089789 10.276683 10.279467 10.297556 10.716229 10.959390 11.173170 11.176195 11.183896 11.247326 11.442623 11.539610 11.540585 11.540992 12.154525 12.245460 12.396887 12.406207 12.420916 12.436114 12.454452 12.540636 12.839386 12.967084 13.238969 13.239236 13.493752 14.280095 14.513963 14.517229 15.236137 15.236789 15.399618 15.722109 15.864015 15.869245 15.997192 16.009272 16.018735 16.021126 16.652683 16.772270 16.776552 16.947652 16.951704 17.160067 17.162724 17.172610 17.515534 18.089708 18.260124 18.260755 18.891249 19.331394 19.416487 20.292480 20.316328 20.575531 20.712339 21.262375 21.545119 21.567783 21.573717 23.230468 23.300668 23.307835 23.425341 23.426966 23.815888 23.820862 24.319123 24.402270 25.099997 25.814467 25.819173 26.598251 27.588533 27.866148 27.877157 29.516547 29.873540 30.402420 30.402440 31.617805 31.635873 31.670435 32.745635 33.007387 33.636959 33.641647 33.808652 33.819889 34.087232 34.113952 34.180776 34.191330 34.341333 35.048401 35.049632 35.707938 35.716721 35.951999 36.647020 39.109079 39.220920 39.253579 40.198925 41.307632 42.296858 42.332566 42.709701 43.812606 44.205825 45.640030 46.065147 46.068822 52.211404 52.410812 52.413578 52.862026 52.864957 54.780612 54.984786 55.487773 55.489602 55.573753 55.895687 56.143131 56.149101 56.330037 56.355509 57.169132 57.173260 57.363705 57.363874 57.605917 58.176616 58.187957 59.764753 59.765703 59.769199 60.143049 60.720414 61.056572 62.348990 62.365897 62.818590 63.358720 63.783374 64.565491 64.645455 66.017414 70.744607 70.954233 70.969332 71.494274 72.320806 72.355216 72.467528 72.980394 73.309142 74.002283 76.039254 76.051586 76.069614 76.692991 77.349101 78.423504 80.485650 80.488263 81.734724 81.736592 81.801989 82.133397 86.098034 101.699251 103.393844 134.849734 134.865380 139.005042 139.357007 139.365566 146.638389 146.851439 146.882620 178.416289 421.216468 422.071983 423.952013 423.965716 428.013863 429.403494 429.421095 430.181949 432.429503 436.260918 466.330608 466.331732 467.579442 467.582191 473.845050 475.310592 475.312833 475.799670 477.640615 477.656299 478.974690 479.085270 479.806798 479.868500 479.987560 480.013377 480.924088 480.928913 481.940478 482.287363 482.303623 484.726500 485.621464 486.077510 487.034145 487.059016 487.059923 487.666158 491.019950 491.323299 936.269565 -250.883247 -250.883102 -250.883076 -250.883004 -250.882992 -250.882948 -250.882809 -250.882799 -250.392396 -250.392375 -189.718831 -189.718829 -189.718815 -189.718812 -189.718704 -189.718702 -189.718689 -189.718687 -189.579032 -189.579028 -189.579016 -189.579011 -189.578906 -189.578904 -189.578891 -189.578887 -189.566119 -189.566115 -189.566100 -189.566095 -189.565989 -189.565986 -189.565971 -189.565968 -189.230754 -189.230750 -189.080215 -189.080213 -189.080195 -189.080194 -72.055460 -72.055332 -44.191593 -44.191358 -44.190889 -44.190654 -44.131182 -44.112322 -34.861459 -34.861427 -34.856111 -34.855857 -22.139846 -20.031142 -20.024837 -19.719798 -19.712158 -19.711348 -19.653118 -19.652817 -19.633922 -19.177718 -19.161409 -18.220733 -18.215778 -18.215093 -18.214440 -18.212943 -18.173716 -18.168270 -18.165603 -18.163369 -18.158683 -18.158555 -18.141923 -10.535878 -9.719239 -9.655118 -9.542330 -9.512727 -9.102337 -9.101789 -8.943788 -8.850810 -8.761758 -8.654489 -8.653891 -8.598309 -8.597390 -8.254140 -8.168956 -8.168328 -7.776750 -7.626090 -7.516624 -7.514277 -7.431141 -7.428027 -7.225950 -7.070085 -7.052657 -7.025912 -6.820765 -6.820601 -6.658911 -6.657907 -6.643075 -6.643027 -4.532604 -4.473565 -4.473260 -4.469822 -3.353698 -3.353364 -2.788163 -2.725769 -2.557956 -1.165250 -0.901116 -0.442623 -0.441511 -0.056230 0.222715 0.735428 0.769261 0.928070 0.928825 1.005623 1.006029 1.034581 1.185587 1.273637 1.274291 1.403044 1.494787 1.658069 1.785557 2.125000 2.126345 2.266194 2.609156 2.663579 2.668708 2.699416 2.960426 2.997438 2.998971 3.000496 3.025079 3.028272 3.059176 3.367198 3.415132 3.461809 3.634624 3.738937 3.739519 3.980625 4.019492 4.021633 4.189083 4.195878 4.859666 4.865159 4.997791 5.252362 5.266582 5.267676 5.374956 5.710939 5.714093 5.859001 5.988332 6.318620 6.413764 6.414528 6.539966 6.675615 6.676820 6.677570 6.747653 6.748365 6.923918 7.089914 7.520520 7.596653 7.796756 7.801869 7.979240 8.108345 8.110354 8.355713 8.576761 8.578710 8.670800 8.676773 8.949112 9.116873 9.123020 9.291065 9.344340 9.348992 9.611775 9.656497 9.719492 9.719576 9.741072 9.962500 10.073159 10.073202 10.121831 10.158185 10.159885 10.365633 10.368240 10.399609 10.800130 10.988967 11.211173 11.280293 11.287551 11.294609 11.584407 11.646023 11.647312 11.684097 12.253762 12.382037 12.430761 12.438923 12.504533 12.512091 12.523989 12.613311 12.927893 13.149121 13.325181 13.325461 13.600040 14.328265 14.600745 14.602891 15.303653 15.304357 15.461068 15.813811 15.969360 15.975340 16.030355 16.070067 16.121166 16.134198 16.899288 16.918111 16.923544 17.004855 17.184521 17.238384 17.248275 17.250270 17.569528 18.225023 18.317766 18.319827 19.023705 19.434377 19.489036 20.485631 20.508876 20.845430 21.077399 21.438527 21.745518 21.751536 21.918464 23.402869 23.421919 23.592107 23.593258 23.658183 23.981539 23.986600 24.466410 24.515584 25.495665 26.516739 26.520985 26.724659 27.799329 28.572113 28.583257 29.967715 30.044378 30.507009 30.507558 31.658839 31.848457 31.883693 32.943997 33.019422 33.832433 33.909578 33.914254 33.952066 34.145769 34.170237 34.228435 34.261706 34.354287 35.111889 35.114498 36.210966 36.218256 36.528273 36.736191 39.466230 39.497631 39.596909 41.416317 42.364071 43.182799 43.195066 43.216939 44.353770 44.688803 46.073512 46.764781 46.768314 52.593162 52.596086 52.673290 53.324711 53.328084 54.850148 55.076081 55.596629 55.598180 55.864307 56.079875 56.339898 56.345421 56.425476 56.612685 57.249047 57.253053 57.442521 57.442576 57.823053 58.314034 58.324961 59.894508 59.898005 59.920969 60.216633 60.811661 61.116212 62.390833 62.407694 62.948208 63.524482 63.863586 64.804026 64.875367 66.410798 70.859826 71.007917 71.023244 71.732194 72.372954 72.407450 72.497697 73.046102 73.340761 74.344448 76.115938 76.133975 76.191554 76.748827 77.947771 78.526177 80.542729 80.545210 81.783133 81.785083 81.944362 82.222678 86.181844 102.804567 104.455937 135.969245 135.984582 140.139588 140.558346 140.567259 147.805454 147.893496 147.924276 178.729428 421.977126 422.836115 424.707954 424.721725 428.785884 430.170537 430.188203 430.951408 433.207278 437.053630 467.103850 467.104993 468.355466 468.358229 474.618203 476.089549 476.091792 476.581990 478.404138 478.420004 479.750967 479.879681 480.598487 480.621411 480.777566 480.803624 481.706156 481.711033 482.699683 483.077397 483.093800 485.535023 486.383119 486.877258 487.806603 487.838346 487.839176 488.440664 491.800820 492.129826 939.050897 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B -2.60640535 -70.923936 0 GEOMETRY CONVERGED 0.00000000215181 0.00005652697173 0.00001959900787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Tc K Cl K Cl O Cl Cl Cl Cl Cl K Tc Cl Cl Cl K 0.8962 0.9494 -0.4874 0.9496 -0.4446 -0.8017 -0.4874 -0.4874 -0.4874 -0.4874 -0.4874 0.9493 0.8962 -0.4874 -0.4446 -0.4874 0.9496 2.4242 0.0065 0.0559 0.0065 0.0928 0.4931 0.0558 0.0558 0.0559 0.0558 0.0558 0.0065 2.4242 0.0559 0.0928 0.0559 0.0065 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 A B A B A B A B 1.1377 1.0991 0.9996 0.9959 1.9974 1.9989 0.9997 0.9960 1.9918 1.9933 0.9667 0.9615 1.9974 1.9989 1.9974 1.9989 1.9974 1.9989 1.9974 1.9989 1.9974 1.9989 0.9996 0.9959 1.1377 1.0991 1.9974 1.9989 1.9918 1.9933 1.9974 1.9989 0.9997 0.9960 3.2780 3.2307 2.9981 2.9962 5.7578 5.7061 2.9981 2.9962 5.7600 5.6725 2.6661 2.1854 5.7578 5.7061 5.7578 5.7061 5.7578 5.7061 5.7578 5.7061 5.7578 5.7061 2.9981 2.9962 3.2780 3.2307 5.7578 5.7061 5.7600 5.6725 5.7578 5.7061 2.9981 2.9962 3.8483 1.5100 0.0309 0.0299 0.0165 0.0108 0.0307 0.0297 0.0169 0.0100 0.0146 0.0074 0.0164 0.0108 0.0164 0.0108 0.0165 0.0108 0.0164 0.0108 0.0164 0.0108 0.0309 0.0299 3.8483 1.5100 0.0165 0.0108 0.0169 0.0100 0.0165 0.0108 0.0307 0.0297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -22.886 1.00 53 A 94.28 1.77 1.77 1 1 1 S D:z2 D:z2 -24.020 -6.613 -6.613 2.00 1.00 1.00 17 1 2 O Tc Tc -20.091 1.00 54 A 11.43 11.43 11.43 11.43 11.42 11.42 11.42 11.42 1.35 1.35 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 11 16 7 14 13 12 9 10 8 15 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -20.089 1.00 55 A 11.31 11.31 11.30 11.30 11.30 11.30 11.30 11.30 1.93 1.93 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 16 11 14 7 12 13 10 9 15 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -19.774 1.00 56 A 11.88 11.87 11.87 11.86 11.70 11.70 11.69 11.69 1.79 1.79 2 2 2 2 2 2 2 2 1 1 S S S S S S S S D:xy D:xy -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 -6.613 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 11 16 14 7 13 10 12 9 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -19.757 1.00 57 A 12.20 12.20 12.03 12.03 11.95 11.95 11.78 11.77 2 2 2 2 2 2 2 2 S S S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 12 9 16 11 13 10 7 14 Cl Cl Cl Cl Cl Cl Cl Cl -19.756 1.00 58 A 12.12 12.12 12.12 12.11 11.87 11.87 11.85 11.85 2 2 2 2 2 2 2 2 S S S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 13 7 14 10 12 9 16 11 Cl Cl Cl Cl Cl Cl Cl Cl -19.698 1.00 59 A 12.67 12.66 12.31 12.31 11.97 11.97 11.62 11.62 1.25 1.25 2 2 2 2 2 2 2 2 1 1 S S S S S S S S P:z P:z -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 11 16 9 12 14 7 10 13 6 4 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.697 1.00 60 A 12.50 12.49 12.47 12.47 11.80 11.80 11.79 11.78 1.26 1.26 2 2 2 2 2 2 2 2 1 1 S S S S S S S S P:z P:z -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 10 13 14 7 11 16 9 12 5 3 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.690 1.00 61 A 12.37 12.36 12.34 12.34 12.02 12.01 11.99 11.99 1.83 1.83 2 2 2 2 2 2 2 2 1 1 S S S S S S S S D:xy D:xy -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 -6.613 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 9 12 10 13 7 14 16 11 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -19.257 1.00 62 A 46.49 46.49 1.19 1.19 2 2 1 1 S S D:z2 D:z2 -20.730 -20.730 -6.613 -6.613 2.00 2.00 1.00 1.00 15 8 2 1 Cl Cl Tc Tc -19.241 1.00 63 A 47.33 47.33 2 2 S S -20.730 -20.730 2.00 2.00 15 8 Cl Cl -18.222 1.00 64 A 26.55 26.55 23.25 23.08 1 1 1 1 P:z P:z P:z P:z -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 4 6 3 5 K K K K -18.215 1.00 65 A 29.50 29.43 21.59 19.06 1 1 1 1 P:x P:x P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 4 6 3 5 K K K K -18.215 1.00 66 A 26.03 24.94 24.76 23.84 1 1 1 1 P:y P:y P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 3 4 6 5 K K K K -18.214 1.00 67 A 27.51 27.33 23.65 21.30 1 1 1 1 P:y P:y P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 6 4 5 3 K K K K -18.213 1.00 68 A 27.90 27.84 22.97 20.97 1 1 1 1 P:x P:x P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 6 4 5 3 K K K K -18.175 1.00 69 A 48.55 48.55 1 1 P:z P:z -18.767 -18.767 2.00 2.00 4 6 K K -18.170 1.00 70 A 48.66 48.42 1 1 P:z P:z -18.767 -18.767 2.00 2.00 3 5 K K -18.167 1.00 71 A 27.40 26.79 21.20 21.19 1 1 1 1 P:y P:y P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 3 5 4 6 K K K K -18.164 1.00 72 A 27.28 26.15 21.77 21.74 1 1 1 1 P:x P:x P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 3 5 4 6 K K K K -18.160 1.00 73 A 24.52 23.97 23.94 23.71 1 1 1 1 P:y P:y P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 5 6 4 3 K K K K -18.159 1.00 74 A 29.16 27.85 19.57 19.56 1 1 1 1 P:x P:x P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 5 3 6 4 K K K K -18.144 1.00 75 A 26.03 25.62 22.45 22.44 1 1 1 1 P:z P:z P:z P:z -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 5 3 6 4 K K K K -11.034 1.00 76 A 50.26 16.68 16.68 4.77 4.77 1.24 1.24 1 1 1 2 2 2 2 P:z D:z2 D:z2 P:z P:z D:z2 D:z2 -9.089 -6.613 -6.613 -8.622 -8.622 3.846 3.846 1.33 1.00 1.00 1.67 1.67 0.00 0.00 17 1 2 8 15 1 2 O Tc Tc Cl Cl Tc Tc -9.964 1.00 77 A 7.21 7.21 4.51 4.51 4.51 4.51 4.51 4.51 4.51 4.51 4.50 4.50 4.50 4.50 4.50 4.50 4.50 4.50 3.66 3.66 1.19 1.19 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 D:z2 D:z2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y P:y S S S S -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -5.052 -5.052 0.762 0.762 1.00 1.00 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 1.67 1.67 2.00 2.00 0.00 0.00 1 2 12 9 13 16 10 11 7 14 12 9 7 16 14 13 11 10 1 2 1 2 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc -9.918 1.00 78 A 20.37 20.37 3.46 3.46 3.46 3.46 3.46 3.46 3.46 3.46 3.45 3.45 3.45 3.45 3.45 3.45 3.45 3.45 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 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 1.67 1.67 1 2 13 7 12 16 14 10 11 9 13 10 12 7 9 16 14 11 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.892 1.00 79 A 20.45 20.45 3.44 3.44 3.44 3.44 3.44 3.44 3.44 3.43 3.43 3.43 3.43 3.43 3.43 3.43 3.43 3.43 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 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 1.67 1.67 2 1 11 9 16 12 14 10 7 13 11 16 9 12 14 7 10 13 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.888 1.00 80 A 31.49 19.91 19.91 2.69 2.69 2.69 2.69 2.53 2.53 2.53 2.53 2.07 2.07 1 1 1 2 2 2 2 2 2 2 2 2 2 P:y D:yz D:yz P:z P:z P:z P:z P:z P:z P:z P:z P:y P:y -9.089 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.33 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 17 2 1 12 9 11 16 13 10 14 7 15 8 O Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.888 1.00 81 A 31.51 19.91 19.91 2.68 2.68 2.68 2.68 2.53 2.53 2.53 2.53 2.07 2.07 1 1 1 2 2 2 2 2 2 2 2 2 2 P:x D:xz D:xz P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x -9.089 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.33 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 17 2 1 13 7 10 14 12 11 16 9 8 15 O Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.878 1.00 82 A 4.62 4.62 4.62 4.62 4.62 4.61 4.61 4.61 4.61 4.61 4.61 4.61 4.61 4.61 4.61 4.61 4.44 4.44 3.92 3.92 1.51 1.51 1.16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 3 3 1 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y P:y S S D:z2 D:z2 S S P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -5.052 -5.052 -6.613 -6.613 0.762 0.762 -9.089 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 1.67 1.67 2.00 2.00 1.00 1.00 0.00 0.00 1.33 14 10 7 13 11 9 16 12 14 10 7 13 11 9 16 12 2 1 2 1 1 2 17 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Tc Tc O -9.476 1.00 83 A 19.62 19.62 3.73 3.73 3.73 3.73 3.73 3.73 3.73 3.73 3.72 3.72 3.72 3.72 3.72 3.72 3.72 3.72 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 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 1.67 1.67 1 2 11 16 14 7 13 10 12 9 11 16 7 14 12 13 9 10 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.404 1.00 84 A 20.20 20.20 3.59 3.59 3.59 3.59 3.59 3.59 3.59 3.59 3.58 3.58 3.58 3.58 3.58 3.58 3.58 3.58 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 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 1.67 1.67 2 1 11 16 14 7 13 12 10 9 16 11 7 14 12 13 10 9 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -8.960 1.00 85 A 30.38 30.38 6.70 6.70 2.07 2.07 1.94 1.94 1.94 1.94 1.93 1.93 1.93 1.93 2 2 1 1 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:z -8.622 -8.622 -6.613 -6.613 -1.119 -1.119 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.00 1.00 0.00 0.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 15 2 1 2 1 14 11 16 7 12 13 10 9 Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -8.916 1.00 86 A 17.06 17.06 9.90 9.90 3.41 3.40 3.40 3.40 3.32 3.32 3.32 3.32 1.81 1.81 1.81 1.81 1.80 1.80 1.80 1.80 1.42 1.42 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:yz D:yz P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 1.00 1.00 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 1.67 1.67 1.67 1.67 0.00 0.00 1 2 15 8 16 9 11 12 7 10 14 13 12 16 9 11 13 7 10 14 1 2 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -8.916 1.00 87 A 17.07 17.07 9.91 9.91 3.40 3.40 3.40 3.40 3.32 3.32 3.32 3.32 1.81 1.81 1.81 1.81 1.80 1.80 1.80 1.80 1.42 1.42 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xz D:xz P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 1.00 1.00 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 1.67 1.67 1.67 1.67 0.00 0.00 1 2 15 8 13 10 7 14 12 9 11 16 13 7 10 14 12 16 9 11 1 2 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -8.762 1.00 88 A 8.53 8.53 8.53 8.53 8.48 8.48 8.48 8.48 4.31 4.31 4.20 4.20 2.42 2 2 2 2 2 2 2 2 2 2 2 2 1 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 1.33 9 12 16 11 7 10 14 13 8 15 1 2 17 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc O -8.761 1.00 89 A 8.53 8.53 8.53 8.53 8.47 8.47 8.47 8.47 4.32 4.32 4.20 4.20 2.43 2 2 2 2 2 2 2 2 2 2 2 2 1 P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 1.33 13 10 7 14 12 9 16 11 15 8 2 1 17 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc O -8.485 1.00 90 A 8.69 8.69 8.69 8.69 8.66 8.66 8.66 8.66 4.90 4.90 2.04 2.04 1.22 1.22 1.21 1.21 1.20 1.20 1.20 1.20 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x D:yz D:yz P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -1.119 -1.119 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 0.00 0.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 16 11 9 12 7 14 10 13 2 1 2 1 11 16 12 9 13 10 14 7 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -8.485 1.00 91 A 8.69 8.69 8.69 8.69 8.66 8.66 8.66 8.66 4.89 4.89 2.04 2.04 1.21 1.21 1.21 1.21 1.20 1.20 1.20 1.20 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:y P:y P:y P:y D:xz D:xz P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -1.119 -1.119 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 0.00 0.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 13 10 14 7 12 9 11 16 2 1 2 1 13 10 7 14 12 9 16 11 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl -8.360 1.00 92 A 22.00 22.00 11.01 4.43 4.43 4.43 4.43 4.42 4.42 4.42 4.42 2.83 2.83 2 2 1 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 P:z P:z P:z -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 15 8 17 7 16 14 11 12 9 13 10 2 1 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -7.874 1.00 93 A 10.07 10.07 10.07 10.07 10.07 10.07 10.07 10.07 6.57 6.57 1.72 1.72 2 2 2 2 2 2 2 2 2 2 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z D:z2 D:z2 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 16 12 11 9 14 7 10 13 15 8 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -7.692 1.00 94 A 12.30 12.30 12.29 12.29 12.29 12.29 12.29 12.29 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 14 7 11 16 10 13 9 12 Cl Cl Cl Cl Cl Cl Cl Cl -7.594 1.00 95 A 10.06 10.06 10.06 10.06 10.04 10.04 10.04 10.04 2.37 1.67 1.67 1.67 1.67 1.66 1.66 1.66 1.66 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 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 1.67 1.67 1.67 16 11 12 9 7 14 13 10 17 16 11 12 9 7 14 13 10 Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl -7.591 1.00 96 A 10.05 10.05 10.05 10.05 10.03 10.03 10.03 10.03 2.40 1.68 1.68 1.67 1.67 1.66 1.66 1.66 1.66 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 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 1.67 1.67 1.67 13 10 14 7 12 9 11 16 17 13 10 7 14 12 16 9 11 Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl -7.491 1.00 97 A 11.62 11.62 11.62 11.62 11.61 11.61 11.61 11.61 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 11 16 9 12 14 7 10 13 Cl Cl Cl Cl Cl Cl Cl Cl -7.488 1.00 98 A 11.62 11.62 11.62 11.62 11.61 11.61 11.61 11.61 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 10 13 14 7 9 12 11 16 Cl Cl Cl Cl Cl Cl Cl Cl -7.294 1.00 99 A 12.56 12.56 12.56 12.56 12.56 12.56 12.56 12.56 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 11 14 16 12 7 9 13 10 Cl Cl Cl Cl Cl Cl Cl Cl -7.181 1.00 100 A 28.38 5.85 5.85 4.99 4.99 4.99 4.99 4.66 4.66 4.66 4.66 1.52 1.52 1.52 1.52 1.45 1.45 1.45 1.45 1.44 1.44 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 P:x P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x P:x P:x P:x P:x P:x P:x D:xz D:xz -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 1.33 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 1.67 1.67 1.67 1.67 1.00 1.00 17 8 15 9 16 12 11 10 13 7 14 11 16 12 9 14 13 10 7 2 1 O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -7.181 1.00 101 A 28.43 5.86 5.86 5.00 5.00 4.99 4.99 4.67 4.67 4.66 4.66 1.51 1.51 1.51 1.51 1.45 1.45 1.43 1.43 1.43 1.43 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 P:y P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z P:y P:y P:y P:y D:yz D:yz P:y P:y P:y P:y -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 1.33 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 1.00 1.00 1.67 1.67 1.67 1.67 17 15 8 13 10 14 7 12 9 11 16 7 14 10 13 2 1 16 11 9 12 O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl -7.142 1.00 102 A 6.26 6.26 6.26 6.26 6.25 6.25 6.25 6.25 6.24 6.24 6.24 6.24 6.24 6.24 6.24 6.24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 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 1.67 1.67 9 10 12 13 7 16 14 11 12 9 13 10 11 14 16 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.135 1.00 103 A 14.23 14.23 10.99 7.59 7.59 7.59 7.59 7.59 7.59 7.59 7.59 -1.45 2 2 1 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 P:z P:z -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 9.585 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 15 8 17 10 13 9 7 12 14 16 11 17 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl O -7.115 1.00 104 A 6.29 6.29 6.29 6.29 6.29 6.29 6.29 6.29 6.28 6.28 6.28 6.28 6.27 6.27 6.27 6.27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 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 1.67 1.67 9 12 10 7 13 14 16 11 10 9 13 12 16 11 7 14 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.931 1.00 105 A 31.15 31.15 4.02 4.02 4.02 4.02 3.68 3.68 3.68 3.68 1.29 1.29 2 2 2 2 2 2 2 2 2 2 1 1 P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z D:xz D:xz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 15 8 12 9 16 11 13 10 7 14 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -6.930 1.00 106 A 31.15 31.15 4.02 4.02 4.02 4.02 3.68 3.68 3.68 3.68 1.29 1.29 2 2 2 2 2 2 2 2 2 2 1 1 P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z D:yz D:yz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 8 15 13 10 7 14 12 9 16 11 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -6.742 1.00 107 A 30.58 30.58 5.38 5.38 5.38 5.38 3.56 3.56 3.56 3.56 2 2 2 2 2 2 2 2 2 2 P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 15 9 12 11 16 10 13 14 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.742 1.00 108 A 30.57 30.57 5.38 5.38 5.38 5.38 3.56 3.56 3.56 3.56 2 2 2 2 2 2 2 2 2 2 P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 15 8 10 13 14 7 9 12 11 16 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.174 1.00 109 A 29.66 29.66 2.38 2.38 2.38 2.38 2.38 2.38 2.38 2.38 2.38 2.38 2.38 2.38 2.38 2.38 2.38 2.38 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y P:y -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 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 1.67 1.67 1 2 10 14 9 7 13 11 12 16 7 14 9 12 10 11 16 13 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.109 1.00 110 A 29.18 29.18 2.48 2.48 2.48 2.48 2.48 2.48 2.48 2.48 2.48 2.48 2.48 2.48 2.47 2.47 2.47 2.47 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y P:y -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 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 1.67 1.67 2 1 10 9 13 12 14 7 11 16 10 9 12 13 14 7 11 16 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.986 1.00 111 A 27.17 27.17 8.30 8.30 3.48 3.48 3.48 3.48 3.30 3.30 3.30 3.30 1 1 2 2 2 2 2 2 2 2 2 2 D:xz D:xz P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 8 15 16 11 9 12 7 14 10 13 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.986 1.00 112 A 27.18 27.18 8.30 8.30 3.48 3.48 3.48 3.48 3.30 3.30 3.30 3.30 1 1 2 2 2 2 2 2 2 2 2 2 D:yz D:yz P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 8 15 14 7 10 13 11 16 9 12 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.020 1.00 113 A 33.31 26.25 26.25 5.24 5.24 1 1 1 2 2 P:x D:xz D:xz P:x P:x -9.089 -6.613 -6.613 -8.622 -8.622 1.33 1.00 1.00 1.67 1.67 17 1 2 15 8 O Tc Tc Cl Cl -5.020 1.00 114 A 33.32 26.25 26.25 5.23 5.23 1 1 1 2 2 P:y D:yz D:yz P:y P:y -9.089 -6.613 -6.613 -8.622 -8.622 1.33 1.00 1.00 1.67 1.67 17 1 2 15 8 O Tc Tc Cl Cl -3.478 0.00 115 A 25.66 25.66 2.76 2.76 2.76 2.76 2.76 2.76 2.76 2.76 2.76 2.76 2.76 2.76 2.76 2.76 2.76 2.76 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 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 1.67 1.67 1 2 9 12 13 10 16 11 7 14 9 12 7 14 16 11 13 10 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -3.422 0.00 116 A 26.37 26.37 2.92 2.92 2.92 2.92 2.92 2.92 2.92 2.92 2.92 2.92 2.92 2.92 2.92 2.92 2.92 2.92 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 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 1.67 1.67 2 1 16 7 12 13 14 11 9 10 12 13 16 7 9 10 14 11 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -3.354 0.00 117 A 28.83 28.83 9.60 9.60 2.38 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1 1 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:z2 D:z2 P:z P:z S P:y P:y P:y P:y P:y P:x P:y P:x P:y P:x P:x P:y P:x P:x P:x P:x -6.613 -6.613 -8.622 -8.622 -24.020 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 2.00 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 1.67 1.67 1 2 8 15 17 11 10 16 13 14 14 7 11 9 7 16 12 10 9 13 12 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -1.899 0.00 118 A 24.63 24.63 17.87 4.31 4.31 2.12 2.12 1.25 1.25 1.25 1.25 1.25 1.25 1.25 1.25 1.24 1.24 1.24 1.24 1.24 1.24 1.24 1.24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:z2 D:z2 P:z P:z P:z S S P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x -6.613 -6.613 -9.089 -8.622 -8.622 -5.052 -5.052 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.33 1.67 1.67 2.00 2.00 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 1.67 1.67 2 1 17 15 8 2 1 10 9 7 16 13 12 14 11 13 9 14 16 10 12 7 11 Tc Tc O Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -0.943 0.00 119 A 16.71 16.71 16.60 16.59 7.75 7.75 4.36 4.36 3.35 3.35 3.33 3.33 -1.06 -1.06 -1.06 -1.06 -1.06 -1.06 -1.06 -1.06 2 2 2 2 3 3 2 2 3 3 3 3 3 3 3 3 3 3 3 3 S S S S S S S S S S S S S S S S S S S S -2.317 -2.317 -2.317 -2.317 0.762 0.762 -5.052 -5.052 0.253 0.253 0.253 0.253 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 1.00 1.00 1.00 1.00 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 0.00 0.00 4 6 3 5 1 2 1 2 5 3 4 6 16 7 11 14 12 9 13 10 K K K K Tc Tc Tc Tc K K K K Cl Cl Cl Cl Cl Cl Cl Cl -0.468 0.00 120 A 47.52 47.50 1.58 1.58 1.24 1.23 1.07 1.07 2 2 2 2 3 3 2 2 S S P:y P:y S S P:y P:y -2.317 -2.317 -0.622 -0.622 0.253 0.253 -0.622 -0.622 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 3 5 6 4 6 4 K K K K K K K K -0.466 0.00 121 A 47.49 47.47 1.58 1.58 1.26 1.25 1.08 1.08 2 2 2 2 3 3 2 2 S S P:x P:x S S P:x P:x -2.317 -2.317 -0.622 -0.622 0.253 0.253 -0.622 -0.622 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 4 6 5 3 5 3 K K K K K K K K -0.087 0.00 122 A 28.86 28.85 28.81 28.81 -4.28 -4.28 -4.25 -4.25 2 2 2 2 3 3 3 3 S S S S S S S S -2.317 -2.317 -2.317 -2.317 0.253 0.253 0.253 0.253 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 5 3 6 4 6 4 5 3 K K K K K K K K 0.177 0.00 123 A 29.53 29.45 16.98 16.96 7.54 7.54 7.53 7.53 -4.09 -4.09 -1.49 -1.49 -1.49 -1.49 -1.49 -1.49 -1.49 -1.49 -1.26 -1.25 -1.23 -1.23 3 3 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 2 2 2 2 S S S S P:z P:z P:z P:z S S S S S S S S S S D:z2 D:z2 P:z P:z 0.762 0.762 -5.052 -5.052 -0.622 -0.622 -0.622 -0.622 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 3.846 3.846 -1.119 -1.119 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 1 2 4 6 3 5 8 15 13 7 9 11 12 16 10 14 2 1 2 1 Tc Tc Tc Tc K K K K Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc 0.704 0.00 124 A 26.20 26.20 26.16 26.16 2 2 2 2 P:x P:x P:y P:y -0.622 -0.622 -0.622 -0.622 0.00 0.00 0.00 0.00 4 6 3 5 K K K K 0.741 0.00 125 A 22.72 22.72 12.65 12.65 8.13 8.13 8.04 8.04 5.96 5.96 5.93 5.93 -4.16 -4.16 -4.12 -4.12 -3.41 -3.41 3 3 2 2 2 2 2 2 3 3 3 3 2 2 2 2 3 3 S S S S S S S S S S S S P:x P:x P:y P:y S S 0.762 0.762 -5.052 -5.052 -2.317 -2.317 -2.317 -2.317 0.253 0.253 0.253 0.253 -0.622 -0.622 -0.622 -0.622 5.298 5.298 0.00 0.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 2 1 3 5 4 6 4 6 3 5 3 5 4 6 8 15 Tc Tc Tc Tc K K K K K K K K K K K K Cl Cl 0.898 0.00 126 A 49.05 49.04 3.04 3.04 2 2 1 1 P:z P:z D:yz D:yz -0.622 -0.622 2.648 2.648 0.00 0.00 0.00 0.00 4 6 4 6 K K K K 0.899 0.00 127 A 49.06 49.05 3.05 3.05 2 2 1 1 P:z P:z D:xz D:xz -0.622 -0.622 2.648 2.648 0.00 0.00 0.00 0.00 3 5 3 5 K K K K 0.985 0.00 128 A 22.44 22.44 17.01 17.01 5.39 5.39 2.59 2.59 1.60 1.60 2 2 3 3 2 2 2 2 1 1 P:y P:y S S P:y P:y S S D:xy D:xy -0.622 -0.622 0.253 0.253 -0.622 -0.622 -2.317 -2.317 2.648 2.648 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 5 3 4 6 4 6 4 6 5 3 K K K K K K K K K K 0.986 0.00 129 A 22.58 22.58 16.82 16.81 5.42 5.42 2.61 2.61 1.60 1.60 2 2 3 3 2 2 2 2 1 1 P:x P:x S S P:x P:x S S D:xy D:xy -0.622 -0.622 0.253 0.253 -0.622 -0.622 -2.317 -2.317 2.648 2.648 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 6 4 3 5 3 5 5 3 6 4 K K K K K K K K K K 1.019 0.00 130 A 20.69 20.69 15.34 15.34 14.85 14.85 14.67 14.66 -3.54 -3.53 -3.53 -3.51 -2.69 -2.69 -2.69 -2.69 -1.17 -1.17 -1.17 -1.17 -1.17 -1.17 -1.17 -1.17 3 3 2 2 3 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 S S S S S S S S P:x P:y P:x P:y S S S S S S S S S S S S 0.762 0.762 -5.052 -5.052 0.253 0.253 0.253 0.253 -0.622 -0.622 -0.622 -0.622 -2.317 -2.317 -2.317 -2.317 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 2 1 2 4 6 3 5 5 6 3 4 5 3 4 6 16 7 11 14 9 10 12 13 Tc Tc Tc Tc K K K K K K K K K K K K Cl Cl Cl Cl Cl Cl Cl Cl 1.146 0.00 131 A 22.12 22.12 22.02 22.01 4.22 4.22 4.21 4.20 2 2 2 2 1 1 1 1 P:z P:z P:z P:z D:yz D:yz D:xz D:xz -0.622 -0.622 -0.622 -0.622 2.648 2.648 2.648 2.648 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 4 5 3 4 6 5 3 K K K K K K K K 1.245 0.00 132 A 34.86 34.84 19.85 19.85 -3.59 -3.58 1.21 1.21 3 3 2 2 2 2 2 2 S S P:y P:y S S P:y P:y 0.253 0.253 -0.622 -0.622 -2.317 -2.317 -1.119 -1.119 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 4 6 5 3 4 6 1 2 K K K K K K Tc Tc 1.246 0.00 133 A 35.06 35.03 19.72 19.72 -3.62 -3.61 1.21 1.21 3 3 2 2 2 2 2 2 S S P:x P:x S S P:x P:x 0.253 0.253 -0.622 -0.622 -2.317 -2.317 -1.119 -1.119 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 3 5 6 4 3 5 1 2 K K K K K K Tc Tc 1.386 0.00 134 A 30.13 30.11 29.92 29.92 -6.29 -6.29 -6.18 -6.18 3 3 3 3 2 2 2 2 S S S S S S S S 0.253 0.253 0.253 0.253 -2.317 -2.317 -2.317 -2.317 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 5 3 6 4 5 3 6 4 K K K K K K K K 1.456 0.00 135 A 15.85 15.85 15.74 15.74 7.69 7.64 7.40 7.28 -5.03 -5.02 3.51 3.50 1.95 1.95 1.93 1.93 1.17 1.17 2 2 2 2 2 2 3 3 3 3 2 2 1 1 1 1 3 3 P:z P:z P:z P:z S S S S S S D:z2 D:z2 D:xz D:xz D:yz D:yz P:z P:z -0.622 -0.622 -0.622 -0.622 -5.052 -5.052 0.762 0.762 5.298 5.298 3.846 3.846 2.648 2.648 2.648 2.648 5.919 5.919 0.00 0.00 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 0.00 0.00 3 5 4 6 2 1 1 2 15 8 2 1 3 5 4 6 8 15 K K K K Tc Tc Tc Tc Cl Cl Tc Tc K K K K Cl Cl 1.576 0.00 136 A 13.52 13.45 10.71 10.67 10.65 10.61 8.41 8.41 8.39 8.39 -4.12 -4.12 -2.63 -2.63 2.48 2.48 1.94 1.91 -1.73 -1.71 2 2 2 2 2 2 1 1 1 1 2 2 3 3 4 4 2 2 3 3 P:z P:z P:y P:x P:y P:x D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 S S S S S S P:z P:z P:z P:z -1.119 -1.119 -0.622 -0.622 -0.622 -0.622 2.648 2.648 2.648 2.648 -5.052 -5.052 5.298 5.298 11.077 11.077 -8.622 -8.622 5.919 5.919 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 1.67 1.67 0.00 0.00 2 1 4 3 6 5 4 6 3 5 1 2 15 8 1 2 15 8 8 15 Tc Tc K K K K K K K K Tc Tc Cl Cl Tc Tc Cl Cl Cl Cl 1.771 0.00 137 A 20.07 20.07 20.02 20.02 5.39 5.39 5.39 5.38 2 2 2 2 1 1 1 1 P:y P:y P:x P:x D:xy D:xy D:xy D:xy -0.622 -0.622 -0.622 -0.622 2.648 2.648 2.648 2.648 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 3 6 4 4 6 3 5 K K K K K K K K -22.138 1.00 53 A 93.05 1.71 1.71 1 1 1 S D:z2 D:z2 -24.020 -6.613 -6.613 2.00 1.00 1.00 17 1 2 O Tc Tc -20.029 1.00 54 A 11.35 11.35 11.35 11.35 11.35 11.35 11.35 11.35 1.81 1.81 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 16 11 7 14 13 12 9 10 15 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -20.023 1.00 55 A 11.43 11.43 11.42 11.42 11.42 11.42 11.41 11.41 1.26 1.19 1.19 2 2 2 2 2 2 2 2 1 2 2 S S S S S S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -24.020 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 16 11 14 7 12 13 10 9 17 15 8 Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl -19.718 1.00 56 A 12.00 12.00 11.98 11.97 11.64 11.63 11.61 11.61 1.56 1.56 2 2 2 2 2 2 2 2 1 1 S S S S S S S S D:xy D:xy -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 -6.613 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 11 16 14 7 13 10 12 9 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -19.710 1.00 57 A 12.29 12.29 12.03 12.03 11.93 11.92 11.67 11.66 1.00 1.00 2 2 2 2 2 2 2 2 1 1 S S S S S S S S P:y P:y -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 12 9 13 10 16 11 7 14 6 4 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.710 1.00 58 A 12.12 12.12 12.11 12.10 11.86 11.86 11.83 11.83 1.00 1.00 2 2 2 2 2 2 2 2 1 1 S S S S S S S S P:x P:x -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 7 14 13 10 12 9 16 11 5 3 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.651 1.00 59 A 12.57 12.57 12.43 12.43 11.84 11.83 11.70 11.69 1.32 1.32 2 2 2 2 2 2 2 2 1 1 S S S S S S S S P:z P:z -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 11 16 9 12 14 7 10 13 6 4 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.651 1.00 60 A 12.51 12.50 12.49 12.49 11.76 11.76 11.76 11.76 1.33 1.33 2 2 2 2 2 2 2 2 1 1 S S S S S S S S P:z P:z -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -18.767 -18.767 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 10 13 14 7 11 9 16 12 5 3 Cl Cl Cl Cl Cl Cl Cl Cl K K -19.632 1.00 61 A 12.29 12.29 12.28 12.28 12.15 12.15 12.14 12.14 1.60 1.60 2 2 2 2 2 2 2 2 1 1 S S S S S S S S D:xy D:xy -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -6.613 -6.613 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 9 12 10 13 7 14 16 11 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -19.176 1.00 62 A 46.74 46.74 1.03 1.03 2 2 1 1 S S D:z2 D:z2 -20.730 -20.730 -6.613 -6.613 2.00 2.00 1.00 1.00 15 8 2 1 Cl Cl Tc Tc -19.160 1.00 63 A 47.51 47.51 2 2 S S -20.730 -20.730 2.00 2.00 15 8 Cl Cl -18.219 1.00 64 A 26.52 26.52 23.28 23.12 1 1 1 1 P:z P:z P:z P:z -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 4 6 3 5 K K K K -18.214 1.00 65 A 29.40 29.33 21.85 18.99 1 1 1 1 P:x P:x P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 4 6 3 5 K K K K -18.213 1.00 66 A 26.00 24.95 24.73 23.89 1 1 1 1 P:y P:y P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 3 4 6 5 K K K K -18.213 1.00 67 A 27.44 27.22 23.91 21.23 1 1 1 1 P:y P:y P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 6 4 5 3 K K K K -18.211 1.00 68 A 27.80 27.74 23.04 21.11 1 1 1 1 P:x P:x P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 6 4 5 3 K K K K -18.172 1.00 69 A 48.49 48.49 1 1 P:z P:z -18.767 -18.767 2.00 2.00 4 6 K K -18.166 1.00 70 A 48.59 48.36 1 1 P:z P:z -18.767 -18.767 2.00 2.00 3 5 K K -18.164 1.00 71 A 27.27 26.61 21.25 21.24 1 1 1 1 P:y P:y P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 3 5 4 6 K K K K -18.161 1.00 72 A 27.18 25.98 21.81 21.79 1 1 1 1 P:x P:x P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 3 5 4 6 K K K K -18.157 1.00 73 A 24.49 23.94 23.91 23.64 1 1 1 1 P:y P:y P:y P:y -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 5 6 4 3 K K K K -18.157 1.00 74 A 29.04 27.68 19.63 19.61 1 1 1 1 P:x P:x P:x P:x -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 5 3 6 4 K K K K -18.140 1.00 75 A 25.94 25.54 22.43 22.42 1 1 1 1 P:z P:z P:z P:z -18.767 -18.767 -18.767 -18.767 2.00 2.00 2.00 2.00 5 3 6 4 K K K K -10.535 1.00 76 A 54.23 13.77 13.77 6.01 6.01 1.22 1.22 1 1 1 2 2 2 2 P:z D:z2 D:z2 P:z P:z D:z2 D:z2 -9.089 -6.613 -6.613 -8.622 -8.622 3.846 3.846 1.33 1.00 1.00 1.67 1.67 0.00 0.00 17 1 2 8 15 1 2 O Tc Tc Cl Cl Tc Tc -9.719 1.00 77 A 4.89 4.89 4.87 4.87 4.87 4.87 4.87 4.87 4.87 4.87 4.86 4.86 4.86 4.86 4.86 4.86 4.86 4.86 3.15 3.15 1.09 1.09 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 D:z2 D:z2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y P:y S S S S -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -5.052 -5.052 0.762 0.762 1.00 1.00 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 1.67 1.67 2.00 2.00 0.00 0.00 1 2 12 13 9 10 16 11 7 14 7 14 12 9 16 11 13 10 1 2 1 2 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc -9.654 1.00 78 A 4.89 4.89 4.89 4.89 4.89 4.89 4.89 4.89 4.89 4.89 4.89 4.89 4.89 4.89 4.89 4.89 4.23 4.23 3.28 3.28 1.18 1.18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 3 3 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y P:y D:z2 D:z2 S S S S -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -5.052 -5.052 0.762 0.762 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 1.67 1.67 1.00 1.00 2.00 2.00 0.00 0.00 16 11 7 12 14 13 9 10 16 11 7 14 12 13 9 10 2 1 1 2 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc Tc Tc -9.542 1.00 79 A 16.56 16.56 3.98 3.98 3.98 3.98 3.98 3.98 3.98 3.98 3.97 3.97 3.97 3.97 3.97 3.97 3.96 3.96 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 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 1.67 1.67 1 2 14 11 7 16 10 9 13 12 11 14 16 10 7 13 9 12 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.512 1.00 80 A 16.70 16.70 3.95 3.95 3.95 3.95 3.95 3.95 3.95 3.95 3.94 3.94 3.94 3.94 3.94 3.94 3.94 3.94 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 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 1.67 1.67 2 1 14 7 11 16 10 13 9 12 14 7 11 16 10 13 9 12 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.102 1.00 81 A 24.82 11.80 11.80 4.41 4.41 4.41 4.41 4.31 4.31 4.31 4.31 2.54 2.54 1 1 1 2 2 2 2 2 2 2 2 2 2 P:y D:yz D:yz P:z P:z P:z P:z P:z P:z P:z P:z P:y P:y -9.089 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.33 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 17 2 1 11 16 12 9 13 14 7 10 15 8 O Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -9.101 1.00 82 A 24.85 11.80 11.80 4.41 4.41 4.41 4.40 4.30 4.30 4.30 4.30 2.54 2.54 1 1 1 2 2 2 2 2 2 2 2 2 2 P:x D:xz D:xz P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x -9.089 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.33 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 17 2 1 13 10 7 14 12 9 16 11 8 15 O Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -8.943 1.00 83 A 9.52 9.52 4.88 4.88 4.88 4.88 4.88 4.88 4.88 4.88 4.87 4.87 4.87 4.87 4.87 4.87 4.87 4.87 1.22 1.22 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x D:x2-y2 D:x2-y2 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 3.846 3.846 1.00 1.00 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 1.67 1.67 0.00 0.00 1 2 11 16 14 7 13 12 9 10 11 16 14 7 12 13 9 10 1 2 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -8.850 1.00 84 A 9.80 9.80 4.77 4.77 4.77 4.77 4.76 4.76 4.76 4.76 4.76 4.76 4.76 4.76 4.76 4.76 4.76 4.76 1.18 1.18 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x D:x2-y2 D:x2-y2 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 3.846 3.846 1.00 1.00 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 1.67 1.67 0.00 0.00 2 1 11 16 14 7 13 12 10 9 11 16 14 7 13 12 10 9 2 1 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -8.761 1.00 85 A 30.67 30.67 5.61 5.61 2.44 2.44 2.44 2.44 2.43 2.43 2.43 2.43 2.02 2.02 2 2 1 1 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:z -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 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 0.00 8 15 2 1 14 16 11 7 12 10 13 9 2 1 Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -8.654 1.00 86 A 8.44 8.44 8.44 8.44 8.38 8.38 8.38 8.38 4.53 4.53 3.29 3.29 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 12 9 16 11 13 7 10 14 15 8 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -8.653 1.00 87 A 8.44 8.44 8.44 8.44 8.38 8.38 8.38 8.38 4.53 4.53 3.29 3.29 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 13 10 7 14 12 9 16 11 8 15 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -8.598 1.00 88 A 8.04 8.04 8.04 8.04 8.01 8.01 8.01 8.01 5.79 5.79 2.84 2.83 1.93 1.93 2 2 2 2 2 2 2 2 2 2 2 2 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y D:yz D:yz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 -6.613 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 1.00 1.00 9 12 11 16 10 14 13 7 15 8 1 2 1 2 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc -8.597 1.00 89 A 8.05 8.05 8.05 8.04 8.01 8.01 8.01 8.01 5.80 5.80 2.84 2.84 1.93 1.93 2 2 2 2 2 2 2 2 2 2 2 2 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x D:xz D:xz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 -6.613 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 1.00 1.00 10 13 14 7 9 12 11 16 15 8 1 2 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc -8.254 1.00 90 A 22.14 22.14 10.96 4.56 4.56 4.56 4.56 4.55 4.55 4.55 4.55 2.31 2.31 2 2 1 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 P:z P:z P:z -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -1.119 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 15 8 17 13 10 12 9 16 11 7 14 2 1 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -8.168 1.00 91 A 8.07 8.07 7.31 7.31 5.73 5.73 5.73 5.73 5.57 5.57 5.57 5.57 2.45 2.45 2.45 2.45 2.43 2.43 2.43 2.43 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:yz D:yz P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x P:x P:x P:x P:x P:x P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 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 1.67 1.67 1.67 1.67 1 2 15 8 12 11 9 16 14 7 13 10 16 12 11 9 7 14 13 10 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -8.168 1.00 92 A 8.08 8.08 7.32 7.32 5.74 5.74 5.72 5.72 5.58 5.58 5.56 5.56 2.45 2.45 2.45 2.45 2.43 2.43 2.43 2.43 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xz D:xz P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z P:y P:y P:y P:y P:y P:y P:y P:y -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 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 1.67 1.67 1.67 1.67 2 1 15 8 14 7 13 10 11 16 12 9 7 14 13 10 16 11 12 9 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.776 1.00 93 A 9.57 9.57 9.57 9.57 9.57 9.57 9.57 9.57 8.96 8.96 1.62 1.62 2 2 2 2 2 2 2 2 2 2 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z D:z2 D:z2 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 12 9 16 10 13 11 7 14 15 8 2 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -7.626 1.00 94 A 12.29 12.29 12.29 12.29 12.29 12.29 12.29 12.29 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 14 16 11 10 13 9 12 Cl Cl Cl Cl Cl Cl Cl Cl -7.516 1.00 95 A 10.97 10.97 10.97 10.97 10.95 10.95 10.95 10.95 1.35 1.35 1.35 1.35 1.33 1.33 1.33 1.33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 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 1.67 1.67 16 11 12 9 7 14 13 10 16 11 12 9 7 14 13 10 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.514 1.00 96 A 10.97 10.97 10.97 10.97 10.95 10.95 10.95 10.95 1.35 1.34 1.34 1.34 1.33 1.33 1.33 1.33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 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 1.67 1.67 13 10 7 14 12 9 16 11 13 10 7 14 12 16 9 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.431 1.00 97 A 11.52 11.52 11.51 11.51 11.51 11.51 11.50 11.50 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 11 16 9 12 14 7 10 13 Cl Cl Cl Cl Cl Cl Cl Cl -7.428 1.00 98 A 11.52 11.52 11.52 11.52 11.51 11.51 11.51 11.51 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 10 13 14 7 9 12 11 16 Cl Cl Cl Cl Cl Cl Cl Cl -7.225 1.00 99 A 12.56 12.56 12.56 12.56 12.56 12.56 12.56 12.56 2 2 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 11 16 14 9 12 7 10 13 Cl Cl Cl Cl Cl Cl Cl Cl -7.070 1.00 100 A 14.52 14.52 11.62 7.46 7.46 7.46 7.46 7.46 7.46 7.46 7.46 -1.47 2 2 1 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 P:z P:z -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 9.585 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 15 8 17 10 13 14 9 12 7 11 16 17 Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl O -7.052 1.00 101 A 6.26 6.26 6.26 6.26 6.26 6.26 6.26 6.26 6.25 6.25 6.25 6.25 6.24 6.24 6.24 6.24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 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 1.67 1.67 9 12 10 13 7 14 16 11 9 10 12 13 7 14 16 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -7.025 1.00 102 A 6.29 6.29 6.29 6.29 6.29 6.29 6.29 6.29 6.28 6.28 6.28 6.28 6.27 6.27 6.27 6.27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 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 1.67 1.67 9 10 12 13 7 16 14 11 9 10 12 13 7 14 16 11 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.820 1.00 103 A 39.33 39.33 6.30 2 2 1 P:x P:x P:x -8.622 -8.622 -9.089 1.67 1.67 1.33 15 8 17 Cl Cl O -6.820 1.00 104 A 39.34 39.34 6.27 2 2 1 P:y P:y P:y -8.622 -8.622 -9.089 1.67 1.67 1.33 8 15 17 Cl Cl O -6.658 1.00 105 A 38.66 6.00 6.00 6.00 6.00 5.93 5.93 5.93 5.93 4.24 4.24 1 2 2 2 2 2 2 2 2 1 1 P:x P:z P:z P:z P:z P:z P:z P:z P:z D:xz D:xz -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 17 12 16 9 11 13 7 10 14 2 1 O Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -6.657 1.00 106 A 38.72 5.99 5.99 5.99 5.99 5.92 5.92 5.92 5.92 4.25 4.25 1 2 2 2 2 2 2 2 2 1 1 P:y P:z P:z P:z P:z P:z P:z P:z P:z D:yz D:yz -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.00 17 13 10 7 14 12 9 16 11 2 1 O Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -6.643 1.00 107 A 32.06 32.06 4.91 4.90 4.90 4.90 3.42 3.42 3.42 3.42 2 2 2 2 2 2 2 2 2 2 P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 8 15 9 11 12 16 10 14 13 7 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.643 1.00 108 A 32.05 32.05 4.91 4.91 4.91 4.90 3.42 3.42 3.42 3.42 2 2 2 2 2 2 2 2 2 2 P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 15 8 10 13 14 7 9 12 11 16 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -4.532 0.00 109 A 40.03 40.03 -1.77 -1.77 1.23 1.23 1.23 1.23 1.23 1.23 1.23 1.23 1.22 1.22 1.22 1.22 1.22 1.22 1.22 1.22 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y P:y -6.613 -6.613 3.846 3.846 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 0.00 0.00 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 1.67 1.67 1 2 1 2 10 9 13 12 14 7 11 16 11 16 10 7 13 14 9 12 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -4.473 0.00 110 A 39.78 39.78 3.96 3.96 1.71 1.71 1.71 1.71 1.67 1.67 1.67 1.67 -1.30 -1.30 1 1 2 2 2 2 2 2 2 2 2 2 2 2 D:xz D:xz P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z D:xz D:xz -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 3.846 3.846 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 1 2 8 15 16 11 9 12 7 14 10 13 1 2 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -4.473 0.00 111 A 39.79 39.79 3.96 3.96 1.71 1.71 1.71 1.71 1.67 1.67 1.67 1.67 -1.30 -1.30 1 1 2 2 2 2 2 2 2 2 2 2 2 2 D:yz D:yz P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z D:yz D:yz -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 3.846 3.846 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 0.00 1 2 8 15 7 14 10 13 9 12 16 11 1 2 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -4.469 0.00 112 A 40.08 40.08 -1.64 -1.64 1.31 1.31 1.31 1.31 1.31 1.31 1.31 1.31 1.31 1.31 1.31 1.31 1.31 1.31 1.31 1.31 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y P:y -6.613 -6.613 3.846 3.846 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 0.00 0.00 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 1.67 1.67 2 1 2 1 9 12 10 13 14 7 11 16 14 7 16 11 10 9 12 13 Tc Tc Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -3.353 0.00 113 A 33.26 33.26 26.68 2.80 2.80 -1.65 -1.65 -1.31 1 1 1 2 2 2 2 2 D:xz D:xz P:x P:x P:x D:xz D:xz P:x -6.613 -6.613 -9.089 -8.622 -8.622 3.846 3.846 9.585 1.00 1.00 1.33 1.67 1.67 0.00 0.00 0.00 1 2 17 15 8 1 2 17 Tc Tc O Cl Cl Tc Tc O -3.353 0.00 114 A 33.26 33.26 26.69 2.80 2.80 -1.65 -1.65 -1.31 1 1 1 2 2 2 2 2 D:yz D:yz P:y P:y P:y D:yz D:yz P:y -6.613 -6.613 -9.089 -8.622 -8.622 3.846 3.846 9.585 1.00 1.00 1.33 1.67 1.67 0.00 0.00 0.00 1 2 17 15 8 1 2 17 Tc Tc O Cl Cl Tc Tc O -2.788 0.00 115 A 29.60 29.60 2.24 2.24 2.24 2.24 2.24 2.24 2.24 2.24 2.24 2.24 2.24 2.24 2.24 2.24 2.24 2.24 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 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 1.67 1.67 1 2 9 12 13 10 16 11 7 14 7 14 9 12 16 11 13 10 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -2.725 0.00 116 A 30.87 30.87 2.43 2.43 2.43 2.43 2.43 2.43 2.43 2.43 2.43 2.43 2.43 2.43 2.43 2.43 2.43 2.43 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:xy D:xy P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 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 1.67 1.67 2 1 16 7 14 12 11 13 9 10 12 13 9 10 16 7 14 11 Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -2.558 0.00 117 A 32.23 32.23 7.23 7.23 2.52 1 1 2 2 1 D:z2 D:z2 P:z P:z S -6.613 -6.613 -8.622 -8.622 -24.020 1.00 1.00 1.67 1.67 2.00 1 2 8 15 17 Tc Tc Cl Cl O -1.165 0.00 118 A 27.08 27.08 16.24 3.61 3.61 2.75 2.75 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 -1.02 -1.02 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 D:z2 D:z2 P:z P:z P:z S S P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:x P:x P:x P:x P:x D:z2 D:z2 -6.613 -6.613 -9.089 -8.622 -8.622 -5.052 -5.052 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 3.846 3.846 1.00 1.00 1.33 1.67 1.67 2.00 2.00 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 1.67 1.67 0.00 0.00 2 1 17 15 8 2 1 10 9 7 16 13 12 14 11 13 9 14 16 10 12 7 11 1 2 Tc Tc O Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc -0.901 0.00 119 A 16.55 16.55 16.46 16.45 8.27 8.27 3.51 3.51 3.34 3.34 3.31 3.31 2 2 2 2 3 3 2 2 3 3 3 3 S S S S S S S S S S S S -2.317 -2.317 -2.317 -2.317 0.762 0.762 -5.052 -5.052 0.253 0.253 0.253 0.253 1.00 1.00 1.00 1.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 4 6 3 5 1 2 1 2 5 3 6 4 K K K K Tc Tc Tc Tc K K K K -0.443 0.00 120 A 47.45 47.43 1.53 1.53 1.30 1.29 1.10 1.10 2 2 2 2 3 3 2 2 S S P:y P:y S S P:y P:y -2.317 -2.317 -0.622 -0.622 0.253 0.253 -0.622 -0.622 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 3 5 6 4 6 4 K K K K K K K K -0.442 0.00 121 A 47.35 47.33 1.54 1.54 1.32 1.31 1.16 1.16 2 2 2 2 3 3 2 2 S S P:x P:x S S P:x P:x -2.317 -2.317 -0.622 -0.622 0.253 0.253 -0.622 -0.622 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 4 6 5 3 5 3 K K K K K K K K -0.056 0.00 122 A 28.52 28.52 28.47 28.46 -4.24 -4.24 -4.22 -4.22 2 2 2 2 3 3 3 3 S S S S S S S S -2.317 -2.317 -2.317 -2.317 0.253 0.253 0.253 0.253 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 4 6 5 3 4 6 5 3 K K K K K K K K 0.223 0.00 123 A 30.79 30.71 15.66 15.64 7.21 7.21 7.21 7.21 -4.14 -4.14 -1.39 -1.39 -1.39 -1.39 -1.39 -1.39 -1.39 -1.39 -1.35 -1.34 -1.30 -1.30 3 3 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 2 2 2 2 S S S S P:z P:z P:z P:z S S S S S S S S S S D:z2 D:z2 P:z P:z 0.762 0.762 -5.052 -5.052 -0.622 -0.622 -0.622 -0.622 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 3.846 3.846 -1.119 -1.119 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 1 2 4 6 3 5 8 15 13 9 7 11 12 16 10 14 2 1 2 1 Tc Tc Tc Tc K K K K Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc 0.735 0.00 124 A 26.04 26.04 26.00 26.00 2 2 2 2 P:x P:x P:y P:y -0.622 -0.622 -0.622 -0.622 0.00 0.00 0.00 0.00 4 6 3 5 K K K K 0.769 0.00 125 A 22.24 22.24 11.73 11.73 8.05 8.05 7.99 7.99 6.44 6.44 6.40 6.40 -3.97 -3.97 -3.95 -3.94 -3.28 -3.28 3 3 2 2 2 2 2 2 3 3 3 3 2 2 2 2 3 3 S S S S S S S S S S S S P:x P:x P:y P:y S S 0.762 0.762 -5.052 -5.052 -2.317 -2.317 -2.317 -2.317 0.253 0.253 0.253 0.253 -0.622 -0.622 -0.622 -0.622 5.298 5.298 0.00 0.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 2 1 3 5 4 6 4 6 3 5 3 5 4 6 8 15 Tc Tc Tc Tc K K K K K K K K K K K K Cl Cl 0.928 0.00 126 A 49.01 49.01 3.15 3.15 2 2 1 1 P:z P:z D:yz D:yz -0.622 -0.622 2.648 2.648 0.00 0.00 0.00 0.00 4 6 4 6 K K K K 0.929 0.00 127 A 49.03 49.02 3.16 3.16 2 2 1 1 P:z P:z D:xz D:xz -0.622 -0.622 2.648 2.648 0.00 0.00 0.00 0.00 3 5 3 5 K K K K 1.006 0.00 128 A 20.99 20.99 18.95 18.94 5.23 5.23 2.51 2.51 1.59 1.59 2 2 3 3 2 2 2 2 1 1 P:y P:y S S P:y P:y S S D:xy D:xy -0.622 -0.622 0.253 0.253 -0.622 -0.622 -2.317 -2.317 2.648 2.648 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 5 3 4 6 6 4 4 6 5 3 K K K K K K K K K K 1.006 0.00 129 A 21.17 21.17 18.70 18.69 5.29 5.29 2.51 2.51 1.59 1.59 2 2 3 3 2 2 2 2 1 1 P:x P:x S S P:x P:x S S D:xy D:xy -0.622 -0.622 0.253 0.253 -0.622 -0.622 -2.317 -2.317 2.648 2.648 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 6 4 3 5 5 3 5 3 6 4 K K K K K K K K K K 1.035 0.00 130 A 22.41 22.41 15.36 15.36 14.41 14.41 14.27 14.27 -3.97 -3.96 -3.96 -3.95 -2.94 -2.94 -2.93 -2.93 -1.16 -1.16 -1.16 -1.16 -1.16 -1.16 -1.16 -1.16 1.05 1.05 3 3 2 2 3 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 S S S S S S S S P:y P:x P:y P:x S S S S S S S S S S S S S S 0.762 0.762 -5.052 -5.052 0.253 0.253 0.253 0.253 -0.622 -0.622 -0.622 -0.622 -2.317 -2.317 -2.317 -2.317 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 11.077 11.077 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 2 1 2 6 4 3 5 6 5 4 3 5 3 6 4 16 7 11 14 10 13 9 12 1 2 Tc Tc Tc Tc K K K K K K K K K K K K Cl Cl Cl Cl Cl Cl Cl Cl Tc Tc 1.186 0.00 131 A 22.05 22.05 21.94 21.93 4.30 4.30 4.29 4.29 2 2 2 2 1 1 1 1 P:z P:z P:z P:z D:yz D:yz D:xz D:xz -0.622 -0.622 -0.622 -0.622 2.648 2.648 2.648 2.648 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 4 5 3 4 6 5 3 K K K K K K K K 1.274 0.00 132 A 32.84 32.81 21.71 21.71 -3.56 -3.56 3 3 2 2 2 2 S S P:y P:y S S 0.253 0.253 -0.622 -0.622 -2.317 -2.317 0.00 0.00 0.00 0.00 1.00 1.00 4 6 5 3 4 6 K K K K K K 1.274 0.00 133 A 33.09 33.05 21.53 21.53 -3.58 -3.57 3 3 2 2 2 2 S S P:x P:x S S 0.253 0.253 -0.622 -0.622 -2.317 -2.317 0.00 0.00 0.00 0.00 1.00 1.00 3 5 6 4 3 5 K K K K K K 1.403 0.00 134 A 30.14 30.12 30.01 30.01 -6.36 -6.36 -6.28 -6.28 3 3 3 3 2 2 2 2 S S S S S S S S 0.253 0.253 0.253 0.253 -2.317 -2.317 -2.317 -2.317 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 5 3 6 4 5 3 6 4 K K K K K K K K 1.495 0.00 135 A 15.78 15.78 15.66 15.66 8.39 8.33 6.69 6.57 -4.76 -4.76 3.36 3.35 2.05 2.05 2.03 2.03 1.04 1.04 -1.01 -1.01 2 2 2 2 2 2 3 3 3 3 2 2 1 1 1 1 3 3 2 2 P:z P:z P:z P:z S S S S S S D:z2 D:z2 D:xz D:xz D:yz D:yz P:z P:z P:z P:z -0.622 -0.622 -0.622 -0.622 -5.052 -5.052 0.762 0.762 5.298 5.298 3.846 3.846 2.648 2.648 2.648 2.648 5.919 5.919 -1.119 -1.119 0.00 0.00 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 0.00 0.00 0.00 0.00 5 3 4 6 2 1 1 2 15 8 2 1 3 5 4 6 8 15 2 1 K K K K Tc Tc Tc Tc Cl Cl Tc Tc K K K K Cl Cl Tc Tc 1.658 0.00 136 A 13.61 13.56 10.70 10.69 10.65 10.64 9.48 9.48 9.47 9.46 -3.47 -3.47 -2.82 -2.82 -2.20 -2.20 2.17 2.17 -1.30 -1.29 1.29 1.27 2 2 2 2 2 2 1 1 1 1 2 2 3 3 3 3 4 4 3 3 2 2 P:z P:z P:y P:x P:y P:x D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 S S S S S S S S P:z P:z P:z P:z -1.119 -1.119 -0.622 -0.622 -0.622 -0.622 2.648 2.648 2.648 2.648 -5.052 -5.052 0.762 0.762 5.298 5.298 11.077 11.077 5.919 5.919 -8.622 -8.622 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.67 2 1 4 3 6 5 4 6 3 5 1 2 2 1 15 8 1 2 8 15 15 8 Tc Tc K K K K K K K K Tc Tc Tc Tc Cl Cl Tc Tc Cl Cl Cl Cl 1.786 0.00 137 A 20.01 20.01 19.96 19.96 5.45 5.45 5.44 5.44 2 2 2 2 1 1 1 1 P:y P:y P:x P:x D:xy D:xy D:xy D:xy -0.622 -0.622 -0.622 -0.622 2.648 2.648 2.648 2.648 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 3 6 4 4 6 3 5 K K K K K K K K