AMS 2021.106 r99350 2021-12-03 2023-06-07T21:26:11.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 2875.184670 AuxInfo=1/0/N:49,50,51,52,53;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;1;2;3;4;5;6;7;8;9;10;11;12/E:(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:53WWWWWWWWWWWWOOOOOOOOOOOOOOOOOOOOOOOOO1O1O1O1O1O1O1O1O1O1O1O1O1O1O1O1Si/rB:;;;;;;;;;;;s1s5;s1s5;s4s10;s11s12;s8s9;s7s9;s3s6;s2s3;s8s10;s2s4;s7s11;s6s12;s10s11;s4s12;s1s8;s5s7;s5s6;s1s2;s2s8;s6s7;s9s11;s9s10;s3s12;s3s4;s5;s1;s4;s11;s12;s10;s8;s7;s6;s2;s9;s3;;;;;s49s50s51s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms W 1.519049 0.0 3.517011 W 2.983336 1.687045 0.896882 W 0.0 3.563319 -0.173331 W 1.695793 1.892768 -2.547251 W -1.519049 0.0 3.517011 W -2.983336 1.687045 0.896882 W -2.983336 -1.687045 0.896882 W 2.983336 -1.687045 0.896882 W 0.0 -3.563319 -0.173331 W 1.695793 -1.892768 -2.547251 W -1.695793 -1.892768 -2.547251 W -1.695793 1.892768 -2.547251 O 0.0 1.217281 3.42129 O 0.0 -1.217281 3.42129 O 1.755133 0.0 -2.841552 O -1.755133 0.0 -2.841552 O 1.438551 -2.875551 0.871606 O -1.438551 -2.875551 0.871606 O -1.438551 2.875551 0.871606 O 1.438551 2.875551 0.871606 O 2.836374 -1.604943 -0.9959750000000001 O 2.836374 1.604943 -0.9959750000000001 O -2.836374 -1.604943 -0.9959750000000001 O -2.836374 1.604943 -0.9959750000000001 O 0.0 -2.009776 -3.470298 O 0.0 2.009776 -3.470298 O 2.624674 -1.369825 2.795371 O -2.624674 -1.369825 2.795371 O -2.624674 1.369825 2.795371 O 2.624674 1.369825 2.795371 O 3.928145 0.0 0.903067 O -3.928145 0.0 0.903067 O -1.265952 -3.540397 -1.665054 O 1.265952 -3.540397 -1.665054 O -1.265952 3.540397 -1.665054 O 1.265952 3.540397 -1.665054 O -1.928286 0.0 5.194121 O 1.928286 0.0 5.194121 O 2.79981 2.460372 -3.74875 O -2.79981 -2.460372 -3.74875 O -2.79981 2.460372 -3.74875 O 2.79981 -2.460372 -3.74875 O 4.289435 -2.805097 1.071806 O -4.289435 -2.805097 1.071806 O -4.289435 2.805097 1.071806 O 4.289435 2.805097 1.071806 O 0.0 -5.243124 0.235535 O 0.0 5.243124 0.235535 O 0.0 -1.337347 -0.969176 O 0.0 1.337347 -0.969176 O -1.352255 0.0 0.929991 O 1.352255 0.0 0.929991 Si 0.0 0.0 0.000625 End Charge -4.0 BondOrders 1 13 1.0 1 14 1.0 1 27 1.0 1 30 1.0 1 38 1.0 2 20 1.0 2 22 1.0 2 30 1.0 2 31 1.0 2 46 1.0 2 52 1.0 3 19 1.0 3 20 1.0 3 35 1.0 3 36 1.0 3 48 1.0 3 50 1.0 4 15 1.0 4 22 1.0 4 26 1.0 4 36 1.0 4 39 1.0 4 50 1.0 5 13 1.0 5 14 1.0 5 28 1.0 5 29 1.0 5 37 1.0 6 19 1.0 6 24 1.0 6 29 1.0 6 32 1.0 6 45 1.0 6 51 1.0 7 18 1.0 7 23 1.0 7 28 1.0 7 32 1.0 7 44 1.0 7 51 1.0 8 17 1.0 8 21 1.0 8 27 1.0 8 31 1.0 8 43 1.0 8 52 1.0 9 17 1.0 9 18 1.0 9 33 1.0 9 34 1.0 9 47 1.0 9 49 1.0 10 15 1.0 10 21 1.0 10 25 1.0 10 34 1.0 10 42 1.0 10 49 1.0 11 16 1.0 11 23 1.0 11 25 1.0 11 33 1.0 11 40 1.0 11 49 1.0 12 16 1.0 12 24 1.0 12 26 1.0 12 35 1.0 12 41 1.0 12 50 1.0 53 49 1.0 53 50 1.0 53 51 1.0 53 52 1.0 End End Engine ADF Basis Type TZP Core None End XC Hybrid PBE0 End EndEngine C(2V) -4 SCF CONVERGED 2875.184670 AuxInfo=1/0/N:49,50,51,52,53;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;1;2;3;4;5;6;7;8;9;10;11;12/E:(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:53WWWWWWWWWWWWOOOOOOOOOOOOOOOOOOOOOOOOO1O1O1O1O1O1O1O1O1O1O1O1O1O1O1O1Si/rB:;;;;;;;;;;;s1s5;s1s5;s4s10;s11s12;s8s9;s7s9;s3s6;s2s3;s8s10;s2s4;s7s11;s6s12;s10s11;s4s12;s1s8;s5s7;s5s6;s1s2;s2s8;s6s7;s9s11;s9s10;s3s12;s3s4;s5;s1;s4;s11;s12;s10;s8;s7;s6;s2;s9;s3;;;;;s49s50s51s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 35743.91866300 1065.37847100 37068.16329908 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 W W W W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Si 2.59200921 2.64585296 2.63079109 2.63840306 2.59200919 2.64585292 2.64585293 2.64585297 2.63079111 2.63840312 2.63840310 2.63840315 -0.96701730 -0.96701730 -0.99241392 -0.99241392 -0.97619093 -0.97619093 -0.97619093 -0.97619093 -0.97877168 -0.97877168 -0.97877169 -0.97877168 -0.95829327 -0.95829327 -0.95875552 -0.95875552 -0.95875552 -0.95875552 -0.95209183 -0.95209182 -0.95256382 -0.95256382 -0.95256382 -0.95256382 -0.83242370 -0.83242370 -0.81453507 -0.81453507 -0.81453507 -0.81453507 -0.80744157 -0.80744157 -0.80744157 -0.80744158 -0.81630659 -0.81630659 -1.10661241 -1.10661241 -1.09751865 -1.09751864 1.81576490 2.02396530 2.04993679 2.03753326 2.03897316 2.02396528 2.04993676 2.04993677 2.04993680 2.03753327 2.03897321 2.03897318 2.03897323 -0.77274677 -0.77274677 -0.72988843 -0.72988843 -0.73413202 -0.73413203 -0.73413203 -0.73413203 -0.73826194 -0.73826194 -0.73826194 -0.73826194 -0.78413158 -0.78413158 -0.77344084 -0.77344084 -0.77344084 -0.77344084 -0.77681384 -0.77681384 -0.78351353 -0.78351354 -0.78351353 -0.78351354 -0.71860236 -0.71860235 -0.70549731 -0.70549731 -0.70549731 -0.70549731 -0.69824761 -0.69824762 -0.69824762 -0.69824762 -0.70418959 -0.70418959 -0.78483811 -0.78483811 -0.79181995 -0.79181995 1.37979731 2.10437312 2.15524009 2.12583483 2.14157106 2.10437310 2.15524006 2.15524007 2.15524010 2.12583484 2.14157111 2.14157109 2.14157113 -0.81671331 -0.81671331 -0.81501227 -0.81501227 -0.79621294 -0.79621294 -0.79621294 -0.79621294 -0.81955649 -0.81955650 -0.81955650 -0.81955649 -0.82079937 -0.82079937 -0.81164662 -0.81164662 -0.81164662 -0.81164662 -0.81696442 -0.81696442 -0.82466272 -0.82466272 -0.82466271 -0.82466272 -0.69617326 -0.69617326 -0.66599053 -0.66599053 -0.66599052 -0.66599052 -0.66525123 -0.66525124 -0.66525124 -0.66525124 -0.66881288 -0.66881288 -0.84508869 -0.84508869 -0.84675752 -0.84675752 1.33826499 -450.407338 619.464839 -183.374019 -573.227732 0.000000 -587.544249 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 W W W W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Si 2.68660833 2.76567853 2.71425718 2.73293363 2.68660833 2.76567853 2.76567853 2.76567853 2.71425718 2.73293363 2.73293363 2.73293363 -1.01344494 -1.01344494 -1.07054916 -1.07054916 -1.05261750 -1.05261750 -1.05261750 -1.05261750 -1.04381812 -1.04381812 -1.04381812 -1.04381812 -1.03958123 -1.03958123 -1.04407237 -1.04407237 -1.04407237 -1.04407237 -1.03315630 -1.03315630 -1.01021236 -1.01021236 -1.01021236 -1.01021236 -0.81556738 -0.81556738 -0.80889239 -0.80889239 -0.80889239 -0.80889239 -0.80329237 -0.80329237 -0.80329237 -0.80329237 -0.80958371 -0.80958371 -1.22432663 -1.22432663 -1.22207053 -1.22207053 2.71200047 0.00000000 -0.00000000 -0.43209522 0.432095 3.81843096 -0.00000000 -0.00000000 2.95500961 -0.00000000 -6.77344056 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 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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 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A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 -21.59184279 -587.544249 -4 GEOMETRY CONVERGED A1 A2 B2 B1 A1 B1 B2 A2 A1 B2 A1 B1 A1 B2 A2 B1 A1 B1 B2 A2 A1 B2 A1 B1 B2 A2 A1 B1 A2 B2 B1 A1 A2 B2 B1 A1 A2 B2 B1 A1 A2 B2 B1 A1 A2 B1 B2 A1 B2 A1 A2 B1 B2 A1 B2 A2 A1 B1 A1 B1 A1 B2 A2 B1 B1 A1 B2 A2 A1 B2 A1 B1 A1 A2 B1 B2 A1 A2 B1 B2 A2 A1 B1 B2 A2 B2 B1 A1 A2 B2 A1 B1 B1 A1 A2 B2 A1 B2 A1 B2 A2 B1 A1 B1 A1 B1 A2 B2 B1 B2 A1 A2 A1 B2 A2 B1 B1 A2 A1 B2 B2 A2 A1 B1 B2 A2 B1 A1 B2 A2 A1 B1 B1 A2 B2 A1 B2 A2 A1 B1 A2 B2 B1 A1 A2 B1 B2 A1 B2 A1 B2 A1 A2 B1 A2 B1 B2 A1 B1 A1 B1 A1 A2 B2 B2 A2 B1 A1 A1 B1 A2 B2 A1 B1 A1 A2 B2 B2 A1 B1 A1 B1 A1 A2 B2 B2 B1 A2 A1 B2 A1 A1 B1 A1 B2 B2 A2 A1 B1 B1 A1 B2 A2 B1 A1 B1 A1 A2 B2 B1 A2 B2 A1 A1 B1 B2 A1 B2 A1 B1 A1 B2 B1 A1 A2 B2 B1 A2 A1 B2 A2 B1 A1 B2 A2 B1 A1 B2 A2 A1 B1 A2 B1 B2 A1 B2 A1 B2 A1 A2 B1 A1 B1 B2 A2 A1 B1 B2 A2 B1 A1 A2 B2 A1 B1 B1 A2 B2 A1 A1 B1 B2 A2 B2 A2 B1 A1 B1 B2 A1 A2 A2 B2 B1 A1 A2 B1 B2 A1 B2 A2 A1 B1 A2 B2 B1 A1 B2 A1 B2 A1 A2 B1 A2 B1 B2 A1 B1 A1 B1 A1 A2 B2 B1 A1 B2 A2 A1 B2 A1 B1 B1 A1 A2 B2 A1 B2 B1 A2 B2 A1 A1 B1 A1 B1 B2 A1 A2 B2 B1 A2 A1 B2 A1 B1 A1 B1 A1 B2 A1 B1 A2 B2 A2 A1 B1 B2 A1 A2 B2 A1 B1 B1 A2 B2 A2 B2 A2 B1 A1 B1 B2 A2 B1 A1 A2 B2 A1 B1 B2 A2 A1 B1 B2 A2 A1 B1 B2 A2 A1 B1 B2 A2 A1 B1 B2 A2 A1 B2 B1 A2 A1 B2 B1 A2 A1 B2 B1 A2 A1 B2 A1 B2 B1 A2 A1 B1 B2 A2 A1 B2 B1 A2 A1 B2 B1 A2 B1 A2 B2 A1 B2 A1 B1 A2 B2 A1 A2 B1 A1 B1 B2 A1 B1 A2 A1 A1 B1 B2 A2 B1 B2 A2 A1 B2 B1 A1 A1 B1 A1 B2 A2 B2 A1 B1 A1 A2 B2 B1 A1 A2 B1 B2 A1 B1 B2 A2 A2 B1 B2 A2 B2 A1 A1 B1 A1 A1 B2 A1 B1 B1 A1 B2 A1 A2 B2 B1 A2 B2 A1 B1 B2 A1 A2 B1 B2 A1 A1 A2 B1 B1 A2 B2 A1 A1 B2 B1 A1 A2 A1 B2 A1 B1 B1 A1 A2 B2 B2 A1 B1 B2 A1 A2 B1 B2 A2 A1 B2 B1 A2 B1 A1 A2 B1 B2 B1 A2 A1 A2 A1 B2 A1 B2 A1 B1 A2 B1 B2 A2 B2 A1 B1 B1 B2 A2 A2 A1 B2 A1 A2 A1 B1 B2 A1 B1 B2 B1 A2 A1 A2 A1 B1 B2 B2 B1 A1 A2 A1 B1 B2 A1 A2 B2 B1 B1 B2 A1 A2 B1 A1 B2 A1 A2 A1 A2 B2 B2 B1 B1 B2 A1 A2 B1 A2 B2 A1 B1 B2 A2 A1 B2 B1 A2 A2 B1 A1 B2 B1 A2 A1 A1 B2 A2 B1 B2 B1 A1 B2 B1 B1 A1 A2 A1 B2 A2 A1 B1 B2 A1 A1 A1 B1 B2 A1 B1 A1 B2 B1 A2 A1 A1 B2 B1 B1 B2 A2 A1 A2 B2 A1 A2 B1 B2 B1 B2 A1 A2 A1 A1 B1 A2 B2 B1 A1 B2 A1 B1 B1 A2 A1 B2 A1 B2 A2 A1 B1 A2 A1 B1 B2 B2 B1 B2 A2 B1 B2 A1 A2 A2 A1 A1 B1 B2 B1 B2 A1 A1 B1 A1 A2 B2 A1 A2 B1 A2 A1 B1 B2 A2 B1 B2 A1 A1 B2 A1 B2 A1 A2 B1 B2 A1 B1 A1 A2 B1 B2 A2 B1 B2 A2 A1 B2 A2 B1 A1 B2 B1 A2 A1 B1 A1 B2 A2 A1 B1 A2 B2 B1 A1 A2 B1 B2 B2 A1 A2 A1 B2 A2 B2 B1 A1 A1 B2 A2 B1 A2 B2 B1 B1 A2 A1 A1 A2 B2 A1 B1 A2 B2 A1 B2 B1 A2 B1 A1 A1 B1 B2 A1 B2 A1 B1 A2 A1 B1 A1 B2 B1 A1 A2 B1 B2 A1 A1 B2 A2 B2 A1 A1 B2 B1 B1 A2 A1 B1 B2 A1 B1 A1 B2 B1 A2 B2 A1 B1 B2 A2 A1 B2 A2 B1 A1 A1 B2 B1 A2 A1 B1 B2 A2 B2 A1 B1 B2 B1 A1 A1 B2 B1 A2 A2 A1 B2 A2 A1 B2 B1 A1 A2 A1 B2 A2 B1 A1 B2 B1 B1 A2 B1 A1 B2 B1 A2 B2 A1 B1 A1 B2 A2 A2 A1 A2 B1 B2 A1 B2 B1 A1 A1 B1 B2 A1 B2 B1 A2 A2 B2 A2 B1 A2 A1 B2 A1 A2 B2 B1 A1 B1 A1 B2 B1 A1 A2 A1 B2 B1 A2 A1 A2 B1 B2 B1 B2 B2 A1 A2 B1 B2 A2 A1 B1 A2 B2 A1 B1 A2 A2 A1 B1 A1 B2 B2 B1 A2 A1 A2 B1 A2 A1 B2 B1 A1 A2 B2 B1 A2 A1 A1 B1 B2 A1 B1 B2 B1 B2 A1 A2 B2 A2 A1 A2 B2 B1 A1 A2 B1 B2 A2 B1 A1 B2 A2 A1 B2 A2 B2 B1 A1 B1 A1 B1 A1 A2 B2 B1 B2 A2 B2 B1 B2 A1 A2 B1 B1 A1 B2 B2 A1 A2 B1 A1 A2 B1 B2 A1 A1 B1 B2 A2 A2 B2 A1 B1 A1 B1 A2 A2 A1 B2 B1 A2 B2 B2 B2 A2 A1 B2 A1 B1 B1 B1 A1 A2 B1 A1 B2 A2 A2 A1 B1 A1 B2 A2 A1 B1 A2 B2 A1 B1 B1 B2 B1 A1 B2 A2 A1 B2 A1 B1 A2 B2 B2 A1 A2 B1 B2 B1 A1 A1 A2 B2 A2 A1 B1 B2 B1 A1 A1 A2 B2 B1 A2 A2 B1 A1 B2 A2 B1 B1 B2 A1 B2 A2 A1 B2 B1 A1 B1 A1 B2 B1 A2 B2 A2 A1 B1 B2 A1 A2 B2 B1 A1 A1 A2 B2 A2 B1 A1 B1 A1 B1 A2 B2 B1 B2 A2 B2 A2 A1 A1 B1 B1 A1 B2 B2 B1 A2 A1 B2 B1 A2 A1 B2 B1 A1 A2 A1 A2 A1 B1 B2 A1 B1 B2 B2 A1 B1 A2 A2 A1 B2 A1 B2 B1 A2 B1 A1 B2 A2 B1 A1 B1 B2 A1 B1 A2 B2 A1 A2 B1 B2 B1 B2 A1 A2 B2 A1 A2 B1 A1 B2 B1 A1 A2 B2 A2 A2 B1 A1 B1 B2 A1 A2 B2 A1 A2 B2 A2 B1 A1 B1 B2 A2 A1 A2 A1 B2 B1 B2 B1 A1 B1 B2 B1 A1 A2 A1 B2 B1 A1 B1 A2 B2 B2 A1 A1 A2 A1 B2 A1 B1 B1 A2 B2 A1 A2 B1 A1 B1 B2 A2 A1 B2 B2 A2 B1 A2 B2 B1 A2 A1 A1 B1 B2 A2 A1 A1 B2 B1 B1 A1 B1 B2 A1 A1 B2 A2 B2 A1 B1 A2 A1 B2 B2 B1 A1 A2 A1 A1 B1 B2 A1 B1 B1 A1 A2 B2 A1 B2 A2 A1 A2 B1 B2 A1 B1 A2 B1 A2 B1 B2 B2 A2 A1 A2 B2 B1 A1 B2 A1 B1 B2 A2 A2 B2 B1 A2 A1 B2 A2 B1 B1 A1 A1 B1 B2 B1 A1 A2 B2 A1 A1 A2 B2 B1 B2 A1 B1 A1 A2 A1 B2 B1 A1 B1 A1 A2 B2 B2 B1 A2 A1 B2 A1 B1 A2 A1 B2 A1 A2 B1 B2 B1 B1 A1 A2 B2 A1 A2 B2 B1 A1 B2 A1 A2 B1 B2 A1 B1 B2 A1 A2 B1 A1 B1 A1 B2 A1 B1 B2 A1 A2 A2 B1 B2 A1 B2 B1 B2 A2 A1 B1 A2 A1 A2 A1 B1 B2 A1 A2 B1 B2 B2 A1 B2 B1 A2 B1 A1 A2 A1 A2 B1 B1 A2 B2 A1 A2 B2 B1 A2 B1 B2 A1 B1 A1 A2 B1 B2 A2 A1 B2 B1 A2 B2 A1 B1 B2 B1 A2 A1 B2 A1 B2 A2 A1 B2 A1 B1 A1 B1 B2 A2 B2 A1 B1 A1 A2 A1 B1 B2 A2 B2 A2 B2 A1 B1 A2 A1 A1 B1 B2 A2 B1 A1 A2 A2 B1 B2 B2 B1 A1 B2 A1 B1 A2 B2 B1 A1 A2 B1 A2 B2 A1 B1 A1 B2 A2 A1 B1 B2 A2 A1 B1 B2 A2 B2 B1 A1 A2 A1 B1 B2 B1 A2 A1 B2 B1 A1 B2 A1 B1 A2 A1 B2 B1 B2 A2 B2 B1 A1 A2 B2 A2 A1 B1 A1 A1 A2 B2 B1 A1 B2 B1 A2 B1 A1 B2 A1 A1 B2 A1 B1 A2 B2 B1 A1 A2 A1 B1 B2 A2 B2 B1 A1 B2 B1 A2 B2 B1 A1 A1 A2 B1 A1 B2 A1 A1 B2 A2 B1 A1 B1 B2 A1 A2 B2 B1 A2 B1 A1 B2 A1 B1 A1 B2 A1 A2 B1 A2 B2 A1 B1 A1 B1 B2 A2 B2 B1 A2 A2 B1 A2 B2 A1 A1 B1 B2 A1 B2 A1 A2 B2 B1 A2 B1 A1 A1 A2 B2 A2 B1 B2 A2 B1 B2 A1 A2 A1 B1 A2 B2 B2 A1 B1 B2 A2 A1 A2 B1 B2 B1 A1 A2 B2 A1 B1 A1 B1 A1 B2 A2 A1 B1 B2 A1 B2 B1 A2 A1 A1 B1 B2 A2 A1 A1 B1 B2 A2 B2 B1 A2 A1 B1 B2 A2 B1 A1 B2 B1 A1 A1 B2 A2 B1 A1 B2 B1 B2 A1 A2 B1 B2 A2 B2 A1 A2 B1 A1 A2 B1 A1 B2 A1 B1 B2 A2 A1 A1 B2 B1 A1 B1 A2 B2 B2 B1 A1 A2 A1 B2 A2 A1 B1 B2 A1 A2 A2 B1 A1 B2 B1 A2 B1 A1 B2 A2 A2 B2 B1 B2 A1 B1 A1 A2 B2 B1 A1 A2 B1 B1 A2 A1 B2 B2 A1 B1 A1 A2 B1 B2 A1 A2 B1 B2 A2 B2 B1 A1 B2 A1 A1 B2 A1 B1 A2 B2 B1 A1 B2 A2 A1 B1 B2 A1 A2 B1 B2 B1 A2 B2 A1 B1 A1 A1 A2 B1 B2 A1 A1 B2 A2 B1 A1 B1 B2 A1 A1 A1 A1 B1 B2 A2 A1 A1 B2 A2 B1 B2 B1 A2 A1 B1 A2 B2 B1 A1 B2 B1 A1 A1 B2 A2 B1 A1 B2 B1 B2 A1 A2 B1 B2 A2 B2 A1 A2 B1 A1 A2 B1 A1 B2 B1 A1 B2 A2 A1 A1 B1 B2 A2 A1 A1 B2 B1 A2 B2 B1 A2 A1 B1 B2 A2 B1 A1 B2 B1 A1 A1 B2 A2 B1 A1 B2 B1 B2 A1 A2 B1 B2 A2 B2 A1 A2 B1 A1 A2 B1 A1 B2 A1 B1 B2 A2 A1 A1 B1 B2 A1 A2 A1 B2 B1 A2 B2 B1 A1 A1 B1 B2 A1 A2 A1 B1 B2 A2 B2 B1 1 1 1 1 2 2 2 2 3 3 4 3 5 4 3 4 6 5 5 4 7 6 8 6 7 5 9 7 6 8 8 10 7 9 9 11 8 10 10 12 9 11 11 13 10 12 12 14 13 15 11 13 14 16 15 12 17 14 18 15 19 16 13 16 17 20 17 14 21 18 22 18 23 15 19 19 24 16 20 20 17 25 21 21 18 22 22 26 19 23 27 23 24 28 20 24 29 25 30 26 21 25 31 26 32 27 22 27 28 28 33 23 34 29 24 29 30 25 35 30 31 26 36 31 32 27 32 37 33 28 38 33 34 29 34 39 35 30 40 35 31 36 36 41 32 37 37 42 38 43 39 44 33 38 34 39 40 45 40 46 41 47 35 41 42 36 42 48 49 43 37 43 50 44 51 38 44 45 52 45 53 46 54 39 46 47 47 40 55 48 56 57 48 58 49 50 41 59 49 50 60 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W O O W O O O -17.638 2.00 116 B1 24.61 20.61 17.84 10.31 9.54 4.55 2.79 2.57 2.10 1.39 2 2 2 2 2 3 3 2 2 2 S S S S S D:xy D:z2 S S S -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -4.382 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 0.80 0.80 2.00 2.00 2.00 31 17 27 15 51 2 2 33 21 37 O O O O O W W O O O -17.607 2.00 137 A1 24.87 20.19 16.83 7.33 6.77 6.35 2.94 2.12 2.08 2.04 1.67 1.26 1.15 1.02 2 2 2 2 2 2 3 2 3 2 2 2 2 1 S S S S S S D:xy P:z D:x2-y2 S S S S D:x2-y2 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -3.913 -4.382 -27.198 -27.198 -27.198 -27.198 11.469 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.67 0.80 2.00 2.00 2.00 2.00 0.00 51 15 49 33 31 17 2 53 4 43 47 27 13 53 O O O O O O W Si W O O O O Si -17.584 2.00 98 A2 46.36 38.92 6.97 3.30 1.12 1.04 2 2 3 2 3 2 S S D:xz S D:z2 S -27.198 -27.198 -4.382 -27.198 -4.382 -27.198 2.00 2.00 0.80 2.00 0.80 2.00 17 33 3 21 2 39 O O W O W O -17.553 2.00 117 B2 27.80 24.39 17.47 10.94 5.26 3.85 2.56 2.31 1.12 2 2 2 2 2 3 3 2 2 S S S S S D:xy D:xz S S -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -4.382 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 0.80 0.80 2.00 2.00 25 27 49 13 33 1 4 21 47 O O O O O W W O O -17.544 2.00 117 B1 43.86 19.89 15.04 5.66 4.18 1.96 1.94 1.62 1.53 1.31 1.03 1.01 2 2 2 2 3 2 3 2 2 2 1 3 S S S S D:z2 P:x D:xy S S S D:xz P:x -27.198 -27.198 -27.198 -27.198 -4.382 -3.913 -4.382 -27.198 -27.198 -27.198 11.469 2.299 2.00 2.00 2.00 2.00 0.80 0.67 0.80 2.00 2.00 2.00 0.00 0.00 51 21 27 43 2 53 2 15 33 17 53 53 O O O O W Si W O O O Si Si -17.196 2.00 138 A1 31.62 29.13 12.31 7.12 3.09 2.75 2.42 1.60 1.21 1.20 1.07 2 2 2 2 2 2 2 2 2 6 3 S S S S S S S S S S D:x2-y2 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -6.463 -4.382 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 31 15 17 33 25 47 39 51 49 3 4 O O O O O O O O O W W -17.161 2.00 99 A2 30.04 26.17 25.96 6.14 3.48 1.32 1.21 1.14 2 2 2 2 2 6 3 3 S S S S S S D:z2 D:xy -27.198 -27.198 -27.198 -27.198 -27.198 -6.463 -4.382 -4.382 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80 27 17 33 39 21 4 2 1 O O O O O W W W -17.158 2.00 118 B1 40.51 31.05 6.47 3.33 2.30 2.25 2.17 1.87 1.62 2 2 2 2 2 2 2 2 2 S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 21 27 31 37 39 33 17 43 51 O O O O O O O O O -17.151 2.00 118 B2 36.19 30.94 10.93 6.02 5.41 1.61 1.31 2 2 2 2 2 3 6 S S S S S D:xy S -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -6.463 2.00 2.00 2.00 2.00 2.00 0.80 2.00 33 17 13 21 43 1 2 O O O O O W W -17.116 2.00 139 A1 34.75 24.98 15.14 7.91 3.68 2.96 2.96 2 2 2 2 2 3 2 S S S S S D:z2 S -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 2.00 2.00 2.00 2.00 2.00 0.80 2.00 25 21 13 27 31 2 37 O O O O O W O -17.021 2.00 119 B1 31.03 30.52 15.43 6.41 3.50 2.99 2.92 1.91 2 2 2 2 2 3 2 2 S S S S S D:xz S S -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 17 31 15 33 21 3 27 37 O O O O O W O O -16.956 2.00 119 B2 26.35 25.71 18.87 11.67 5.87 3.43 2.02 1.33 2 2 2 2 2 2 3 3 S S S S S S D:xy D:z2 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -4.382 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80 25 21 13 17 33 43 1 2 O O O O O O W W -16.954 2.00 100 A2 35.74 23.23 20.91 7.98 2.91 2.03 1.29 1.10 2 2 2 2 2 2 3 3 S S S S S S D:x2-y2 D:yz -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -4.382 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80 21 33 27 17 39 43 4 4 O O O O O O W W -16.865 2.00 101 A2 41.76 40.70 4.15 2.85 2.70 2.61 2 2 2 2 3 3 S S S S D:xz D:xy -27.198 -27.198 -27.198 -27.198 -4.382 -4.382 2.00 2.00 2.00 2.00 0.80 0.80 43 39 27 21 4 2 O O O O W W -16.863 2.00 120 B1 83.47 4.34 1.39 1.21 1.17 1.04 1.02 2 3 2 2 3 2 4 S D:xz S S D:yz S P:z -27.198 -4.382 -27.198 -27.198 -4.382 -27.198 -46.382 2.00 0.80 2.00 2.00 0.80 2.00 2.00 39 4 37 21 4 15 4 O W O O W O W -16.855 2.00 120 B2 35.89 26.98 21.73 3.70 1.78 1.60 1.46 1.14 2 2 2 2 3 3 3 3 S S S S D:xy D:x2-y2 D:z2 D:xz -27.198 -27.198 -27.198 -27.198 -4.382 -4.382 -4.382 -4.382 2.00 2.00 2.00 2.00 0.80 0.80 0.80 0.80 43 47 39 21 2 3 2 4 O O O O W W W W -16.847 2.00 102 A2 43.83 39.00 3.12 2.61 2.26 2.09 1.93 2 2 3 2 3 2 2 S S D:xy S D:xz S S -27.198 -27.198 -4.382 -27.198 -4.382 -27.198 -27.198 2.00 2.00 0.80 2.00 0.80 2.00 2.00 43 39 2 21 4 33 17 O O W O W O O -16.838 2.00 121 B2 44.14 18.99 18.52 3.70 3.35 1.80 1.23 1.20 2 2 2 2 3 2 2 3 S S S S D:xy S S D:x2-y2 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -4.382 2.00 2.00 2.00 2.00 0.80 2.00 2.00 0.80 43 39 47 17 2 25 21 3 O O O O W O O W -16.835 2.00 140 A1 52.75 25.04 5.25 2.74 2.27 1.88 1.40 1.38 2 2 2 3 2 3 2 2 S S S D:xz S D:x2-y2 S S -27.198 -27.198 -27.198 -4.382 -27.198 -4.382 -27.198 -27.198 2.00 2.00 2.00 0.80 2.00 0.80 2.00 2.00 39 47 43 4 15 3 31 17 O O O W O W O O -16.808 2.00 141 A1 46.16 29.45 5.27 3.33 2.49 1.79 1.69 1.62 2 2 2 2 3 2 2 3 S S S S D:xy S S D:x2-y2 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -4.382 2.00 2.00 2.00 2.00 0.80 2.00 2.00 0.80 43 47 37 39 2 21 17 3 O O O O W O O W -16.786 2.00 121 B1 62.03 17.06 5.02 4.86 2.59 1.53 1.50 1.29 2 2 3 2 2 2 4 3 S S D:z2 S S S P:z D:xz -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -46.382 -4.382 2.00 2.00 0.80 2.00 2.00 2.00 2.00 0.80 37 43 1 27 21 39 1 1 O O W O O O W W -16.779 2.00 142 A1 64.41 11.77 6.13 4.88 2.14 1.63 1.47 1.29 1.04 2 2 2 3 2 2 4 2 3 S S S D:z2 S S P:z S D:xz -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -46.382 -27.198 -4.382 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 0.80 37 47 39 1 21 27 1 25 1 O O O W O O W O W -16.734 2.00 143 A1 17.10 15.12 11.55 10.70 9.82 6.81 5.47 5.01 4.78 2.21 1.68 1.22 1.16 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 33 17 43 15 27 13 31 21 39 47 51 37 25 O O O O O O O O O O O O O -16.715 2.00 122 B2 41.13 39.33 10.38 1.42 1.12 2 2 2 3 3 S S S D:x2-y2 D:xz -27.198 -27.198 -27.198 -4.382 -4.382 2.00 2.00 2.00 0.80 0.80 39 47 49 3 4 O O O W W -16.707 2.00 144 A1 18.18 15.01 13.59 11.33 8.68 8.13 6.43 4.27 3.92 2.84 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 43 39 47 33 17 37 15 49 51 31 O O O O O O O O O O -16.702 2.00 122 B1 56.37 17.31 11.89 2.75 1.77 1.60 1.18 2 2 2 2 3 2 2 S S S S D:xy S P:x -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -3.913 2.00 2.00 2.00 2.00 0.80 2.00 0.67 43 37 51 33 2 15 53 O O O O W O Si -16.679 2.00 123 B1 42.31 25.25 14.97 5.38 3.06 1.87 2 2 2 2 2 2 S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 33 15 17 31 43 37 O O O O O O -16.664 2.00 145 A1 26.04 21.94 14.98 6.27 5.02 4.49 4.02 3.65 2.88 1.53 1.04 2 2 2 2 2 2 2 2 2 2 4 S S S S S S S S S S P:x -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -46.382 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 27 13 21 17 25 37 33 31 15 43 1 O O O O O O O O O O W -16.587 2.00 123 B2 43.07 31.19 16.12 4.24 1.12 2 2 2 2 4 S S S S P:y -27.198 -27.198 -27.198 -27.198 -46.382 2.00 2.00 2.00 2.00 2.00 13 27 21 25 1 O O O O W -6.389 2.00 146 A1 24.32 19.67 11.55 8.29 6.32 2.30 2.14 1.88 1.84 1.61 1.54 1.47 1.32 1.17 1.16 1.15 1.14 1 1 1 1 4 3 2 2 3 1 3 3 2 2 1 1 3 P:y P:x P:z P:z S S S S D:xz P:y D:yz D:x2-y2 P:y P:x P:z P:x D:xy -9.955 -9.955 -9.955 -9.955 4.178 -12.276 -27.198 -27.198 -4.382 -9.955 -4.382 -4.382 10.811 10.811 -9.955 -9.955 -4.382 1.33 1.33 1.33 1.33 0.00 2.00 2.00 2.00 0.80 1.33 0.80 0.80 0.00 0.00 1.33 1.33 0.80 49 51 49 51 53 53 51 49 4 33 3 4 49 51 25 31 2 O O O O Si Si O O W O W W O O O O W -5.613 2.00 103 A2 12.91 12.18 9.64 8.85 7.86 7.21 4.96 4.63 4.55 3.58 3.25 2.86 2.24 1.92 1.84 1.54 1.28 1.05 1 1 1 3 3 1 3 1 3 1 1 1 3 4 3 1 4 3 P:x P:y P:z D:xz D:x2-y2 P:y 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W O W W W W W W -5.425 2.00 124 B1 29.31 15.04 9.96 8.92 8.78 3.68 3.62 3.24 3.16 2.96 2.18 1.91 1.55 -1.45 -1.31 -1.11 1 1 1 3 3 4 1 1 1 1 4 3 3 6 6 6 P:z P:x P:z D:xz D:z2 D:z2 P:x P:x P:x P:y D:xz D:x2-y2 D:z2 S S S -9.955 -9.955 -9.955 -4.382 -4.382 4.723 -9.955 -9.955 -9.955 -9.955 4.723 -4.382 -4.382 -6.463 -6.463 -6.463 1.33 1.33 1.33 0.80 0.80 0.00 1.33 1.33 1.33 1.33 0.00 0.80 0.80 2.00 2.00 2.00 21 25 27 4 2 2 21 27 13 27 4 4 1 4 1 2 O O O W W W O O O O W W W W W W -5.379 2.00 104 A2 23.87 12.44 10.21 7.05 5.74 5.41 4.82 3.87 2.86 -2.62 2.41 -2.15 2.13 2.11 1.97 1.68 1.65 1.53 1.40 1.35 1.24 1.18 1 1 1 3 3 3 1 1 1 6 1 6 1 4 1 7 1 4 4 1 7 3 P:z P:x P:z D:xz D:xy D:z2 P:y P:x P:x S P:x S P:y D:xz P:x S P:z D:xy D:z2 P:y S D:xz -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -6.463 -9.955 -6.463 -9.955 4.723 -9.955 1.678 -9.955 4.723 4.723 -9.955 1.678 -4.382 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 2.00 1.33 2.00 1.33 0.00 1.33 0.00 1.33 0.00 0.00 1.33 0.00 0.80 21 25 27 4 1 2 27 13 21 4 17 2 15 4 27 4 33 1 2 31 2 3 O O O W W W O O O W O W O W O W O W W O W W -5.015 2.00 125 B2 17.61 11.23 6.63 5.53 5.44 5.11 4.80 4.46 4.42 4.42 4.39 2.35 2.01 1.96 1.87 1.84 1.58 1 1 3 1 1 3 1 3 1 1 3 3 1 2 1 1 1 P:z P:y D:x2-y2 P:y P:x D:xz P:y D:yz P:z P:x D:xy P:y P:y P:y P:z P:y P:y -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 2.299 -9.955 -3.913 -9.955 -9.955 -9.955 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.00 1.33 0.67 1.33 1.33 1.33 49 49 4 51 17 4 31 3 25 33 2 53 15 53 39 33 39 O O W O O W O W O O W Si O Si O O O -4.989 2.00 147 A1 17.11 14.64 5.92 5.35 3.79 3.54 3.38 3.27 3.26 3.09 2.58 2.46 2.36 2.33 2.24 1.95 1.91 1.78 1.65 1.38 1.14 1.12 1.07 1 1 1 1 3 3 1 3 1 1 3 3 3 1 3 2 3 1 3 3 1 1 1 P:x P:y P:y P:y D:xy D:x2-y2 P:x D:x2-y2 P:y P:z D:z2 D:xz D:yz P:x D:xz P:z D:yz P:y P:z D:xy P:z P:x P:z -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -3.913 -4.382 -9.955 2.299 -4.382 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.67 0.80 1.33 0.00 0.80 1.33 1.33 1.33 51 49 27 33 2 2 31 3 17 21 2 1 3 43 4 53 4 47 53 4 33 17 13 O O O O W W O W O O W W W O W Si W O Si W O O O -4.913 2.00 125 B1 12.87 10.08 9.03 5.78 4.45 4.03 3.75 3.67 3.56 3.39 3.09 3.02 2.92 2.36 1.83 1.81 1.81 1.75 1.70 1.65 1.30 1.28 1.26 1.11 1 1 1 1 1 3 3 3 1 3 3 1 1 1 3 1 3 3 1 2 3 1 1 1 P:z P:x P:x P:z P:y D:xz D:z2 D:yz P:z D:xy D:x2-y2 P:x P:y P:x D:xz P:x P:x D:xz P:x P:x D:yz P:z P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 2.299 -4.382 -9.955 -3.913 -4.382 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.00 0.80 1.33 0.67 0.80 1.33 1.33 1.33 51 51 49 27 17 3 1 2 33 2 2 17 27 31 4 33 53 2 21 53 4 43 21 43 O O O O O W W W O W W O O O W O Si W O Si W O O O -4.819 2.00 126 B2 19.59 14.91 10.31 8.02 6.14 4.25 3.97 3.71 3.13 2.76 2.53 2.51 1.94 1.89 1.88 1.78 1.29 1.13 1 3 1 1 1 1 1 1 3 4 1 3 3 3 1 3 3 1 P:z D:z2 P:z P:y P:y P:y P:x P:x D:x2-y2 D:z2 P:x D:xy D:xz D:xy P:y D:z2 D:yz P:y -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 4.723 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.00 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 21 2 27 15 31 27 17 27 4 2 21 1 4 2 17 4 4 33 O W O O O O O O W W O W W W O W W O -4.757 2.00 148 A1 25.77 15.58 10.56 5.05 4.10 3.56 2.87 2.78 2.24 2.16 2.16 1.99 1.88 1.79 1.66 1.14 1 1 3 1 1 4 3 1 1 1 1 3 1 1 3 3 P:z P:z D:z2 P:x P:y D:z2 D:xy P:y P:y P:y P:x D:z2 P:x P:x D:xz D:x2-y2 -9.955 -9.955 -4.382 -9.955 -9.955 4.723 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 1.33 1.33 0.80 1.33 1.33 0.00 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 21 27 2 21 27 2 4 49 33 17 17 1 15 27 4 3 O O W O O W W O O O O W O O W W -4.690 2.00 105 A2 24.60 19.12 10.45 9.01 6.36 4.60 3.28 2.19 2.02 1.93 1.72 1.52 1.48 1.28 1.04 1 1 1 3 3 1 3 1 1 4 3 1 4 3 3 P:y P:y P:x D:xy D:x2-y2 P:z D:z2 P:y P:z D:xy D:z2 P:y D:x2-y2 D:yz D:xy -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 4.723 -4.382 -9.955 4.723 -4.382 -4.382 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 0.00 0.80 1.33 0.00 0.80 0.80 15 31 17 2 4 33 4 17 17 2 2 33 4 4 3 O O O W W O W O O W W O W W W -4.631 2.00 126 B1 23.96 11.36 9.36 5.91 5.74 4.50 4.19 4.04 3.73 3.61 3.34 2.24 1.98 1.89 1.74 1.41 1.28 1.05 1 3 1 1 1 1 1 1 1 3 4 3 1 3 1 3 3 1 P:x D:xz P:z P:y P:z P:y P:x P:z P:z D:xy D:xz D:xz P:x D:z2 P:x D:xy D:x2-y2 P:x -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 4.723 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.00 0.80 1.33 0.80 1.33 0.80 0.80 1.33 17 3 33 17 17 33 33 27 51 3 3 2 49 1 51 2 4 21 O W O O O O O O O W W W O W O W W O -4.518 2.00 127 B2 13.05 11.46 9.93 7.08 6.58 6.31 6.28 5.16 4.36 2.99 2.65 2.60 -2.32 2.17 1.45 1.38 1.27 1.09 1.02 1 1 1 1 1 1 1 1 3 1 1 1 6 1 3 4 2 7 3 P:y P:y P:z P:y P:z P:z P:x P:y D:xy P:y P:x P:y S P:z D:xy D:xy S S D:z2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -6.463 -9.955 -4.382 4.723 -27.198 1.678 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 2.00 1.33 0.80 0.00 2.00 0.00 0.80 15 31 21 33 27 49 17 49 2 17 27 27 2 25 1 2 33 2 4 O O O O O O O O W O O O W O W W O W W -4.497 2.00 149 A1 16.30 11.03 6.93 6.59 5.92 4.73 4.07 3.78 3.49 3.22 2.99 2.76 2.68 2.57 2.45 2.27 2.00 1.92 1.83 1.79 1.74 -1.31 1.26 1.16 1.10 1 1 3 3 3 1 1 1 3 1 1 3 1 1 1 1 1 1 3 1 1 4 3 1 3 P:x P:y D:yz D:z2 D:yz P:z P:x P:z D:xy P:z P:z D:z2 P:y P:z P:y P:z P:y P:x D:x2-y2 P:x P:z D:yz D:x2-y2 P:y D:xz -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 4.723 -4.382 -9.955 -4.382 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.00 0.80 1.33 0.80 33 21 2 3 4 17 17 31 4 15 25 4 25 27 33 21 27 27 1 15 49 2 4 13 2 O O W W W O O O W O O W O O O O O O W O O W W O W -4.470 2.00 150 A1 14.97 14.93 8.99 7.49 5.55 4.52 4.46 2.70 2.68 2.68 2.63 2.43 2.24 1.67 1.65 1.33 -1.31 1.21 1.09 1.08 1.03 1.03 1 1 1 1 1 1 1 1 3 3 1 3 3 1 1 1 6 1 1 3 7 3 P:x P:z P:z P:y P:x P:y P:x P:y D:xz D:x2-y2 P:x D:x2-y2 D:x2-y2 P:z P:y P:x S P:z P:y D:z2 S D:yz -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -6.463 -9.955 -9.955 -4.382 1.678 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 2.00 1.33 1.33 0.80 0.00 0.80 17 33 17 17 51 49 33 13 2 3 27 4 1 27 27 31 3 31 39 4 3 2 O O O O O O O O W W O W W O O O W O O W W W -4.356 2.00 106 A2 15.49 15.03 12.84 8.45 8.23 7.10 5.24 3.97 2.38 2.06 1.81 1.73 1.59 1.52 1.26 1.22 1 1 3 3 1 1 1 1 4 1 3 1 3 4 1 3 P:x P:x D:xy D:xz P:z P:y P:z P:x D:xy P:z D:xy P:y D:xz D:xz P:y D:x2-y2 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 4.723 -9.955 -4.382 -9.955 -4.382 4.723 -9.955 -4.382 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.00 1.33 0.80 1.33 0.80 0.00 1.33 0.80 13 25 1 4 27 27 21 49 1 17 3 33 2 4 17 4 O O W W O O O O W O W O W W O W -4.290 2.00 127 B1 10.05 9.94 8.16 6.98 6.90 6.37 6.37 5.51 4.38 4.13 3.33 3.21 3.14 2.65 2.64 2.56 1.31 -1.01 1 1 1 1 1 3 1 1 1 1 3 3 3 1 3 3 1 4 P:x P:x P:z P:z P:x D:yz P:x P:y P:z P:x D:z2 D:z2 D:xz P:z D:x2-y2 D:xy P:y D:xz -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 4.723 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.00 27 13 27 31 21 2 25 21 17 49 4 1 2 33 1 3 33 2 O O O O O W O O O O W W W O W W O W -4.095 2.00 128 B1 11.71 10.12 8.19 6.06 5.89 5.62 4.32 2.96 2.72 2.71 2.70 2.45 2.37 2.34 2.29 -2.27 2.19 2.04 1.50 1.42 1.35 1.34 1.30 1.27 1.23 1.13 1.09 1.04 -1.00 1 1 1 1 1 3 1 1 1 3 1 3 1 3 3 3 1 3 1 5 5 1 5 3 3 1 4 1 2 P:x P:y P:x P:x P:x D:xz P:x P:z P:z D:xy P:x D:z2 P:x D:x2-y2 D:xy P:x P:x D:z2 P:x P:y P:z P:z P:x D:xz D:xz P:z D:xz P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 2.299 -9.955 -4.382 -9.955 0.094 0.094 -9.955 0.094 -4.382 -4.382 -9.955 4.723 -9.955 -3.913 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.00 1.33 0.80 1.33 0.00 0.00 1.33 0.00 0.80 0.80 1.33 0.00 1.33 0.67 51 27 25 31 49 4 43 33 17 2 21 2 13 2 3 53 39 4 27 2 4 21 2 1 2 27 4 33 53 O O O O O W O O O W O W O W W Si O W O W W O W W W O W O Si -4.062 2.00 107 A2 12.04 9.36 8.90 7.43 7.32 6.67 5.97 4.67 4.56 2.91 2.81 2.61 2.56 2.44 2.33 1.73 1.69 1.22 1.18 -1.08 1.01 1 1 1 1 1 1 3 1 3 1 3 1 3 1 1 1 1 3 3 4 1 P:x P:x P:y P:y P:x P:y D:xy P:y D:xy P:x D:z2 P:y D:x2-y2 P:x P:z P:x P:z D:xz D:xz D:xy D:xy -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 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12.57 11.73 7.63 7.07 6.43 6.12 5.37 4.80 3.60 2.97 2.81 2.26 1.79 -1.75 1.62 1.61 1.60 1.55 1.53 1.52 1.21 1 3 1 1 1 1 1 1 1 3 3 1 1 4 1 1 1 3 3 1 1 P:z D:xy P:x P:y P:z P:z P:z P:x P:y D:z2 D:x2-y2 P:x P:z D:xy P:x P:x P:x D:xy D:xz P:x P:y -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 4.723 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.00 1.33 1.33 1.33 0.80 0.80 1.33 1.33 49 4 15 25 39 21 25 51 21 4 4 17 51 4 43 33 27 2 2 31 49 O W O O O O O O O W W O O W O O O W W O O -3.832 2.00 152 A1 10.42 9.06 7.70 5.60 5.36 5.32 5.23 4.74 4.07 3.59 3.27 2.75 2.72 2.34 2.20 1.93 1.89 1.84 1.76 1.74 1.22 1.09 1 1 1 1 3 3 1 1 1 3 3 3 1 1 1 3 1 1 3 1 5 1 P:x P:y P:z P:x D:z2 D:x2-y2 P:z P:z P:z D:xz D:yz D:x2-y2 P:z P:x P:x D:yz P:y P:z D:xz P:z P:z P:x -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 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33 25 39 53 2 2 3 2 39 27 47 4 O O W O O O O O O W W O W O W W Si O O O O Si W W W W O O O W -3.712 2.00 129 B1 10.46 8.83 6.43 6.40 6.22 6.21 5.17 5.01 4.45 3.58 3.05 2.88 2.84 2.79 2.48 2.45 2.35 1.55 1.49 1.48 1.45 1.15 1.07 -1.05 1 3 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 4 P:y D:yz P:z P:x P:x D:x2-y2 D:yz P:x P:x P:y P:x P:y P:z P:y P:x P:x P:z P:x P:x P:y D:xy D:xy P:x D:yz -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 4.723 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.00 21 4 15 13 31 2 2 43 27 33 51 17 51 27 21 25 43 49 39 39 3 2 47 2 O W O O O W W O O O O O O O O O O O O O W W O W -3.704 2.00 153 A1 18.93 14.37 7.66 5.33 4.58 4.42 3.81 3.71 3.25 3.24 3.04 2.68 2.29 2.02 1.91 1.60 1.48 1.28 -1.06 1.06 1.04 1.00 1 3 1 1 1 3 1 1 1 3 3 1 1 1 1 1 1 2 4 1 1 1 P:y D:x2-y2 P:y P:z P:z D:yz P:z P:x 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5.59 4.37 3.65 2.98 2.59 2.44 2.30 2.09 1.65 1.38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:z P:y P:y P:y P:x P:x P:x P:y P:x P:x P:z P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 49 51 39 43 33 43 37 33 17 39 15 27 47 33 27 17 O O O O O O O O O O O O O O O O -0.163 2.00 171 A1 17.56 16.67 15.72 7.00 6.65 5.28 2.82 2.56 2.15 2.07 1.88 1.86 1.60 1.46 1.39 1.32 1.31 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:z P:z P:z P:z P:y P:y P:x P:z P:y P:y P:z P:y P:y P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 15 25 39 31 33 17 49 17 27 15 27 43 39 39 21 33 43 17 O O O O O O O O O O O O O O O O O O -0.091 2.00 145 B1 13.49 10.44 10.01 9.03 8.71 8.70 7.09 4.88 3.54 3.34 2.99 2.91 2.50 2.10 1.51 1.51 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 P:z P:z P:x P:x P:x P:x P:y P:y P:z P:y P:x P:z P:x P:z P:y D:x2-y2 P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 31 27 37 33 43 51 27 17 51 33 15 17 21 43 43 1 15 O O O O O O O O O O O O O O O W O -0.083 2.00 145 B2 21.31 12.20 7.08 7.06 5.15 4.92 4.55 4.50 3.86 3.84 3.52 3.07 2.37 2.23 1.74 1.49 1.45 1.17 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:y P:y P:x P:x P:y P:z P:y P:z P:z P:z P:z P:x P:z P:x P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 27 25 33 49 21 27 39 39 43 51 27 47 21 33 21 13 33 31 43 O O O O O O O O O O O O O O O O O O O -0.047 2.00 146 B2 18.89 15.32 8.90 8.34 7.64 5.43 5.17 4.41 3.41 3.14 2.96 2.73 2.03 1.60 1.29 1.21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:z P:y P:x P:y P:y P:y P:y P:x P:z P:z P:z P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 27 43 39 25 27 21 51 37 43 39 25 33 47 17 43 O O O O O O O O O O O O O O O O -0.046 2.00 146 B1 15.71 10.52 9.72 7.48 7.28 5.67 5.27 5.19 3.41 3.37 3.24 3.01 2.87 2.55 2.29 2.14 2.06 1.94 1.61 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:z P:z P:y P:z P:z P:x P:x P:x P:x P:z P:x P:x P:y P:z P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 27 43 31 27 33 33 21 43 31 33 37 51 39 49 17 17 21 17 O O O O O O O O O O O O O O O O O O O -0.008 2.00 172 A1 25.46 10.97 5.80 5.65 5.61 5.30 4.21 3.76 3.21 2.89 2.84 2.74 2.70 2.57 2.55 2.52 2.40 1.32 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:y P:y P:z P:x P:y P:y P:x P:y P:x P:y P:z P:z P:x P:y P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 31 47 17 17 43 49 33 33 21 37 27 43 25 39 27 15 47 51 25 O O O O O O O O O O O O O O O O O O O 0.074 2.00 123 A2 18.30 12.71 10.58 9.69 7.10 5.76 5.35 4.60 4.51 4.33 3.17 3.08 2.80 1.33 1.28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:y P:x P:x P:z P:y P:x P:y P:z P:x P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 37 27 27 33 17 21 27 39 39 33 43 43 49 13 17 O O O O O O O O O O O O O O O 0.123 2.00 173 A1 10.42 10.17 7.98 7.74 7.28 6.77 6.49 5.78 5.77 4.91 4.58 3.80 2.08 1.62 1.16 1.11 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:x P:z P:x P:x P:z P:x P:z P:z P:y P:z P:z P:z P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 43 17 37 51 43 27 31 31 25 47 13 15 33 39 37 33 O O O O O O O O O O O O O O O O O 0.162 2.00 147 B1 16.82 12.74 11.71 9.18 8.79 7.70 4.84 4.07 4.01 3.16 2.74 2.09 2.03 1.49 1.32 1.17 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:z P:x P:z P:x P:z P:x P:z P:x P:x P:y P:z P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 47 21 31 17 51 51 17 17 39 33 43 15 49 27 37 39 43 O O O O O O O O O O O O O O O O O 0.190 2.00 147 B2 15.85 15.57 15.41 12.30 5.69 5.51 5.34 3.94 3.32 3.19 2.38 2.05 1.59 1.35 1.13 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:z P:z P:z P:x P:y P:z P:z P:x P:x P:z P:z P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 51 21 43 13 47 39 17 49 39 27 43 21 27 25 17 O O O O O O O O O O O O O O O O 0.212 2.00 174 A1 11.71 9.06 8.40 8.24 8.06 7.56 7.02 6.42 6.26 3.19 3.19 2.78 2.54 2.20 1.52 1.38 1.19 1.17 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:x P:y P:z P:y P:y P:y P:y P:y P:z P:z P:z P:z P:x P:z P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 33 17 43 37 39 47 25 27 21 33 43 31 27 37 51 31 13 15 49 O O O O O O O O O O O O O O O O O O O 0.230 2.00 124 A2 19.40 14.30 12.54 9.60 7.25 7.00 6.59 5.39 4.08 2.04 1.81 1.80 1.77 1.23 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:x P:y P:z P:x P:x P:z P:y P:y P:z P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 51 33 39 27 39 43 47 33 21 27 21 27 49 43 O O O O O O O O O O O O O O O 0.262 2.00 148 B2 20.58 15.82 10.68 8.64 7.55 6.92 6.25 3.85 3.81 2.97 2.14 1.50 1.32 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:z P:y P:y P:y P:y P:x P:y P:z P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 33 47 25 13 21 39 27 15 33 17 27 17 49 O O O O O O O O O O O O O 0.276 2.00 148 B1 16.87 10.10 9.08 7.97 5.41 5.39 4.96 4.72 4.69 3.67 3.65 3.21 3.09 2.78 2.41 2.28 1.75 1.72 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:x P:x P:x P:x P:x P:x P:x P:x P:z P:x P:x P:z P:z P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 39 33 39 27 47 49 17 15 31 33 37 33 13 21 51 17 15 51 O O O O O O O O O O O O O O O O O O 0.318 2.00 149 B1 23.09 14.74 13.52 13.12 6.10 5.23 4.93 4.27 3.47 2.16 1.99 1.40 1.20 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:x P:x P:x P:x P:x P:y P:x P:y P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 39 15 15 49 51 31 21 27 43 37 21 39 13 O O O O O O O O O O O O O 0.320 2.00 149 B2 19.78 12.75 9.46 8.55 7.84 5.88 4.58 4.10 4.02 3.83 3.30 2.61 2.19 1.90 1.23 1.20 1.13 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:x P:y P:z P:y P:y P:z P:z P:z P:y P:x P:y P:z P:z P:z P:y -9.955 -9.955 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P:y P:y P:x P:x P:z P:y P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 47 17 17 27 27 49 21 33 51 43 13 39 43 27 17 O O O O O O O O O O O O O O O 0.442 2.00 150 B1 14.04 12.33 11.80 9.70 7.28 6.69 6.67 6.50 5.78 3.49 2.16 1.91 1.86 1.53 1.48 1.21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z P:x P:x P:x P:x P:x P:x P:x P:z P:x P:x P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 17 43 27 43 21 17 47 49 37 13 31 39 43 15 33 31 O O O O O O O O O O O O O O O O 0.444 2.00 176 A1 16.93 13.16 12.46 8.39 5.73 5.12 4.76 4.72 4.40 3.79 3.16 2.47 1.89 1.77 1.62 1.49 1.44 1.10 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:x P:z P:z P:y P:x P:z P:z P:y P:x P:z P:z P:x P:y P:z P:z P:z P:y 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13 37 25 51 33 17 21 13 27 O O O O O O O O O 0.619 2.00 152 B2 30.49 29.89 7.10 6.80 6.52 4.11 4.04 2.64 1.47 1.13 1.12 1 1 1 1 1 1 1 1 1 3 1 P:y P:x P:z P:y P:z P:y P:z P:y P:z D:xy P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 13 27 13 21 43 37 33 33 17 1 17 O O O O O O O O O W O 0.626 2.00 151 B1 23.92 20.76 11.00 7.87 6.89 4.62 4.24 3.31 2.51 2.22 1.75 1.58 1.36 1.33 1.29 1.06 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:x P:x P:x P:z P:z P:y P:y P:x P:z P:z P:z P:z P:y P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 15 17 15 33 17 43 33 39 17 21 21 31 51 27 27 39 51 O O O O O O O O O O O O O O O O O O 0.664 2.00 152 B1 17.24 9.13 9.00 8.71 6.96 6.25 6.03 5.19 3.51 3.29 3.24 3.09 3.03 2.82 2.52 2.10 2.10 1.58 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:x P:y P:z P:z P:x P:z P:x P:z P:x P:x P:x P:y P:z P:x P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 51 31 21 51 43 17 43 27 27 49 21 47 39 15 17 31 37 37 33 O O O O O O O O O O O O O O O O O O O 0.713 2.00 153 B2 20.52 16.64 16.10 15.26 6.67 5.82 4.57 3.57 2.21 1.81 1.73 1.26 1.19 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:y P:y P:z P:x P:y P:y P:x P:z P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 33 13 17 27 25 25 33 37 51 27 49 15 17 O O O O O O O O O O O O O 0.948 2.00 179 A1 24.06 18.62 15.98 12.29 10.50 5.73 2.55 2.54 1.44 1.05 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z P:z P:z P:x P:z P:z P:x -9.955 -9.955 -9.955 -9.955 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3.45 3.06 2.84 2.22 2.05 1.66 1.64 1.55 1.48 1.44 1.32 1.31 1.29 1.29 1.24 1.23 1.01 3 3 3 1 1 1 1 3 3 1 4 4 3 4 1 3 3 1 3 4 1 1 1 1 D:xz D:yz D:yz P:z P:y P:x P:x D:z2 D:x2-y2 P:z D:xz D:xy D:xy D:x2-y2 P:y D:yz D:z2 P:y D:xz D:yz P:z P:z P:x P:x -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 4.723 4.723 -4.382 4.723 -9.955 -4.382 -4.382 -9.955 -4.382 4.723 -9.955 -9.955 -9.955 -9.955 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.00 0.00 0.80 0.00 1.33 0.80 0.80 1.33 0.80 0.00 1.33 1.33 1.33 1.33 2 1 2 43 37 21 27 4 4 27 2 1 3 4 27 4 2 21 4 2 39 21 13 39 W W W O O O O W W O W W W W O W W O W W O O O O 8.869 0.00 188 A1 16.06 10.40 8.56 6.88 6.60 4.97 4.44 3.63 3.50 2.54 2.50 2.40 2.28 1.77 1.74 1.65 1.40 1.38 1.37 1.34 1.13 3 3 3 1 3 1 3 3 1 1 1 4 3 3 1 3 1 1 1 1 1 D:xy D:z2 D:x2-y2 P:x D:yz P:z D:xz D:yz P:x P:y P:x D:xy D:z2 D:x2-y2 P:z D:x2-y2 P:y P:z P:z P:y P:y -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 4.723 -4.382 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1 1 1 3 4 4 3 1 D:xz D:yz D:z2 P:x D:xy P:y P:x D:xz P:z D:z2 P:z P:z D:x2-y2 D:yz P:y P:x P:z D:z2 D:z2 D:xz D:yz P:z -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 4.723 -9.955 -9.955 -9.955 -4.382 4.723 4.723 -4.382 -9.955 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.00 1.33 1.33 1.33 0.80 0.00 0.00 0.80 1.33 2 1 4 21 1 37 27 4 43 2 39 25 4 1 13 39 13 3 4 2 4 27 W W W O W O O W O W O O W W O O O W W W W O 9.154 0.00 189 A1 13.48 11.22 10.38 7.32 6.60 5.43 4.93 4.76 3.56 3.05 2.56 2.33 1.83 1.82 1.79 1.79 1.52 1.34 1.32 1.23 1.16 1.14 1.12 3 3 3 3 1 1 1 1 3 4 3 1 1 1 3 3 1 1 4 4 3 7 4 D:xz D:x2-y2 D:xz D:z2 P:x P:y P:x P:x D:z2 D:xz D:xz P:z P:z P:z D:x2-y2 D:z2 P:z P:z D:x2-y2 D:xz D:z2 S D:z2 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 4.723 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 4.723 4.723 -4.382 1.678 4.723 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.00 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.00 0.00 0.80 0.00 0.00 2 1 1 4 27 13 37 21 1 2 4 13 25 43 4 3 39 17 1 1 2 4 4 W W W W O O O O W W W O O O W W O O W W W W W 9.345 0.00 190 A1 36.60 33.17 21.11 16.11 -6.71 -6.42 4.87 -1.01 7 7 7 7 3 4 6 3 S S S S S S S S 1.678 1.678 1.678 1.678 -12.276 4.178 -6.463 23.286 0.00 0.00 0.00 0.00 2.00 0.00 2.00 0.00 4 2 1 3 53 53 1 39 W W W W Si Si W O 9.667 0.00 191 A1 47.72 42.65 23.25 -22.94 18.50 -7.38 5.68 -4.25 2.62 -2.02 -2.01 1.55 -1.22 -1.15 1.14 7 7 6 3 6 2 7 5 6 5 5 4 2 3 3 S S S P:z S P:z S P:z S P:z P:z P:z P:z S D:z2 1.678 1.678 -6.463 2.299 -6.463 -3.913 1.678 0.094 -6.463 0.094 0.094 20.217 10.811 23.286 -4.382 0.00 0.00 2.00 0.00 2.00 0.67 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.80 4 1 4 53 1 53 2 4 2 1 2 53 39 37 1 W W W Si W Si W W W W W Si O O W 9.703 0.00 163 B1 64.01 29.09 -27.32 25.30 14.41 11.48 -10.09 6.54 -4.57 -3.15 2.04 -1.27 -1.25 -1.18 1.16 -1.14 -1.06 7 6 3 7 6 7 2 6 5 5 4 5 2 5 3 8 3 S S P:x S S S P:x S P:x P:x P:x P:x P:x P:x D:xz S S 1.678 -6.463 2.299 1.678 -6.463 1.678 -3.913 -6.463 0.094 0.094 20.217 0.094 10.811 0.094 -4.382 16.116 23.286 0.00 2.00 0.00 0.00 2.00 0.00 0.67 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 2 2 53 4 4 1 53 1 2 4 53 1 43 3 1 2 43 W W Si W W W Si W W W Si W O W W W O 9.727 0.00 163 B2 49.23 30.70 -22.42 21.15 20.76 11.52 9.94 -8.05 -3.20 -3.17 -2.84 -2.01 1.71 -1.13 7 7 3 6 7 6 6 2 5 5 5 2 4 4 S S P:y S S S S P:y P:y P:y P:y P:y P:y D:x2-y2 1.678 1.678 2.299 -6.463 1.678 -6.463 -6.463 -3.913 0.094 0.094 0.094 10.811 20.217 4.723 0.00 0.00 0.00 2.00 0.00 2.00 2.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 3 4 53 3 2 4 2 53 3 4 2 33 53 3 W W Si W W W W Si W W W O Si W 9.936 0.00 192 A1 14.10 10.73 9.98 7.62 5.51 4.76 4.61 4.51 3.09 2.76 2.53 1.88 1.68 1.63 1.59 1.51 1.48 1.47 1.44 1.26 1.13 1.09 1.02 3 3 3 7 6 3 7 6 7 1 3 3 6 6 2 2 1 1 1 1 5 1 1 D:xz D:z2 D:x2-y2 S S D:xz S S S P:z D:yz D:x2-y2 S S S S P:y P:z P:z P:x P:z P:x P:x -4.382 -4.382 -4.382 1.678 -6.463 -4.382 1.678 -6.463 1.678 -9.955 -4.382 -4.382 -6.463 -6.463 -27.198 -27.198 -9.955 -9.955 -9.955 -9.955 0.094 -9.955 -9.955 0.80 0.80 0.80 0.00 2.00 0.80 0.00 2.00 0.00 1.33 0.80 0.80 2.00 2.00 2.00 2.00 1.33 1.33 1.33 1.33 0.00 1.33 1.33 4 2 4 1 1 1 3 3 2 13 2 2 2 4 21 25 21 37 27 31 1 39 43 W W W W W W W W W O W W W W O O O O O O W O O 10.060 0.00 164 B1 16.20 14.93 12.11 7.58 5.42 3.74 3.59 2.45 2.40 2.13 1.96 1.83 1.83 1.81 1.47 1.43 1.41 -1.17 1.17 1.11 -1.03 1.03 3 3 6 7 3 3 3 5 6 3 1 2 2 2 1 1 1 3 4 4 3 1 D:xy D:xz S S D:yz D:z2 D:x2-y2 P:x S D:xy P:z S S S P:y P:y P:x S D:xy D:yz S P:z -4.382 -4.382 -6.463 1.678 -4.382 -4.382 -4.382 0.094 -6.463 -4.382 -9.955 -27.198 -27.198 -27.198 -9.955 -9.955 -9.955 23.286 4.723 4.723 23.286 -9.955 0.80 0.80 2.00 0.00 0.80 0.80 0.80 0.00 2.00 0.80 1.33 2.00 2.00 2.00 1.33 1.33 1.33 0.00 0.00 0.00 0.00 1.33 2 3 4 4 4 2 2 2 2 4 33 31 33 17 43 33 31 33 4 4 31 15 W W W W W W W W W W O O O O O O O O W W O O 10.118 0.00 193 A1 9.22 8.42 7.16 5.94 5.71 5.06 4.03 3.70 3.37 3.09 2.78 2.70 2.52 2.42 2.36 2.35 2.20 2.15 2.13 1.98 1.73 1.63 1.51 1.50 1.44 1.43 1.37 -1.37 -1.28 1.23 1.21 -1.16 1.13 7 3 6 3 3 3 7 3 3 3 6 3 7 1 6 7 6 1 1 1 5 1 4 3 3 5 3 3 4 1 2 3 1 S D:z2 S D:yz D:xz S S D:x2-y2 D:xy D:xz S D:x2-y2 S P:z S S S P:y P:y P:x P:z P:z S D:xy D:z2 P:z D:yz S D:xy P:y S S P:y 1.678 -4.382 -6.463 -4.382 -4.382 -12.276 1.678 -4.382 -4.382 -4.382 -6.463 -4.382 1.678 -9.955 -6.463 1.678 -6.463 -9.955 -9.955 -9.955 0.094 -9.955 4.178 -4.382 -4.382 0.094 -4.382 23.286 4.723 -9.955 -27.198 23.286 -9.955 0.00 0.80 2.00 0.80 0.80 2.00 0.00 0.80 0.80 0.80 2.00 0.80 0.00 1.33 2.00 0.00 2.00 1.33 1.33 1.33 0.00 1.33 0.00 0.80 0.80 0.00 0.80 0.00 0.00 1.33 2.00 0.00 1.33 3 1 3 4 4 53 4 3 2 1 1 2 2 37 4 1 2 17 43 39 4 13 53 4 4 1 2 49 2 47 49 51 21 W W W W W Si W W W W W W W O W W W O O O W O Si W W W W O W O O O O 10.141 0.00 164 B2 29.57 8.75 7.65 5.16 5.11 3.48 3.43 2.79 2.59 2.48 2.31 2.23 2.21 2.18 2.07 1.81 1.63 -1.41 1.33 1.14 1.03 3 3 6 6 3 3 5 1 2 1 3 2 1 5 1 6 3 3 1 2 7 D:xz D:z2 S S D:x2-y2 D:yz P:z P:x S P:z D:yz S P:y P:x P:z S D:xy S P:z S S -4.382 -4.382 -6.463 -6.463 -4.382 -4.382 0.094 -9.955 -27.198 -9.955 -4.382 -27.198 -9.955 0.094 -9.955 -6.463 -4.382 23.286 -9.955 -27.198 1.678 0.80 0.80 2.00 2.00 0.80 0.80 0.00 1.33 2.00 1.33 0.80 2.00 1.33 0.00 1.33 2.00 0.80 0.00 1.33 2.00 0.00 4 2 4 3 4 2 4 39 25 27 1 21 21 4 39 2 1 25 21 27 4 W W W W W W W O O O W O O W O W W O O O W 10.175 0.00 165 B1 29.06 17.93 15.70 12.95 5.63 4.36 -4.32 -2.62 2.49 2.07 2.07 2.05 2.01 1.90 -1.86 1.48 -1.39 1.23 1.06 1.02 7 6 7 6 3 3 5 5 3 3 3 3 7 3 5 3 5 3 1 4 S S S S D:xy D:z2 P:x P:z D:xz D:x2-y2 D:yz D:xz S D:xy P:x D:xz P:z D:xz P:z D:xz 1.678 -6.463 1.678 -6.463 -4.382 -4.382 0.094 0.094 -4.382 -4.382 -4.382 -4.382 1.678 -4.382 0.094 -4.382 0.094 -4.382 -9.955 4.723 0.00 2.00 0.00 2.00 0.80 0.80 0.00 0.00 0.80 0.80 0.80 0.80 0.00 0.80 0.00 0.80 0.00 0.80 1.33 0.00 4 4 1 1 2 1 4 2 3 4 4 1 2 4 1 2 4 4 37 2 W W W W W W W W W W W W W W W W W W O W 10.240 0.00 137 A2 45.86 30.70 19.18 13.07 -4.73 -3.46 2.76 2.71 -2.37 -1.93 -1.62 -1.13 -1.12 -1.05 7 6 7 6 5 5 3 3 5 5 5 3 2 2 S S S S P:y P:x D:xy D:xy P:y P:x P:x S P:y P:y 1.678 -6.463 1.678 -6.463 0.094 0.094 -4.382 -4.382 0.094 0.094 0.094 23.286 10.811 10.811 0.00 2.00 0.00 2.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.00 2 2 4 4 2 3 2 3 4 2 4 43 33 43 W W W W W W W W W W W O O O 10.325 0.00 194 A1 43.31 25.13 10.33 8.80 8.45 -4.25 3.35 -2.62 2.62 2.12 1.87 -1.72 -1.44 -1.44 -1.38 -1.22 1.09 -1.02 -1.01 7 6 7 6 3 5 3 5 4 3 3 2 5 5 2 2 3 2 3 S S S S D:x2-y2 P:x D:xy P:y D:x2-y2 D:z2 D:yz P:x P:x P:y P:x P:y D:z2 P:y S 1.678 -6.463 1.678 -6.463 -4.382 0.094 -4.382 0.094 4.723 -4.382 -4.382 10.811 0.094 0.094 10.811 10.811 -4.382 10.811 23.286 0.00 2.00 0.00 2.00 0.80 0.00 0.80 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 3 3 2 2 3 2 2 3 2 2 4 31 4 2 43 33 3 47 47 W W W W W W W W W W W O W W O O W O O 10.352 0.00 195 A1 28.42 15.36 8.76 7.01 6.31 5.61 5.52 4.75 4.69 -2.69 -2.40 2.31 2.23 2.21 2.13 -1.67 1.62 1.61 -1.55 -1.48 1.38 1.32 1.25 1.02 7 6 7 6 3 3 3 3 7 5 5 3 3 1 6 5 1 5 2 2 1 1 1 3 S S S S D:x2-y2 D:x2-y2 D:xy D:x2-y2 S P:z P:z D:yz D:z2 P:x S P:x P:y P:y P:x P:z P:y P:z P:z D:xy 1.678 -6.463 1.678 -6.463 -4.382 -4.382 -4.382 -4.382 1.678 0.094 0.094 -4.382 -4.382 -9.955 -6.463 0.094 -9.955 0.094 10.811 10.811 -9.955 -9.955 -9.955 -4.382 0.00 2.00 0.00 2.00 0.80 0.80 0.80 0.80 0.00 0.00 0.00 0.80 0.80 1.33 2.00 0.00 1.33 0.00 0.00 0.00 1.33 1.33 1.33 0.80 2 2 1 1 3 2 2 4 4 1 4 4 1 31 4 2 17 3 31 25 47 25 39 4 W W W W W W W W W W W W W O W W O W O O O O O W 10.370 0.00 165 B2 40.25 26.28 15.46 12.52 7.01 6.98 4.23 -3.24 -3.15 -1.94 -1.82 1.60 -1.58 -1.55 -1.31 1.25 1.08 1.04 1.03 -1.03 7 6 7 6 7 6 3 5 5 5 5 3 5 2 5 2 3 3 4 2 S S S S S S D:xz P:z P:z P:y P:y D:yz P:y P:z P:y P:y D:yz D:z2 D:yz P:z 1.678 -6.463 1.678 -6.463 1.678 -6.463 -4.382 0.094 0.094 0.094 0.094 -4.382 0.094 10.811 0.094 -3.913 -4.382 -4.382 4.723 10.811 0.00 2.00 0.00 2.00 0.00 2.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.67 0.80 0.80 0.00 0.00 4 4 2 2 3 3 4 3 4 3 4 4 2 25 1 53 3 4 3 39 W W W W W W W W W W W W W O W Si W W W O 10.483 0.00 166 B1 26.36 14.73 9.77 9.06 4.25 3.87 3.58 3.18 2.26 2.25 2.01 1.84 1.62 1.54 1.48 1.25 1.17 1.09 -1.08 1.06 1.04 3 3 5 1 7 1 7 6 3 3 7 1 2 2 1 1 6 1 2 1 1 D:z2 D:z2 P:z P:z S P:x S S D:xz D:xz S P:x P:x S P:z P:x S P:x P:x P:z P:x -4.382 -4.382 0.094 -9.955 1.678 -9.955 1.678 -6.463 -4.382 -4.382 1.678 -9.955 -3.913 -27.198 -9.955 -9.955 -6.463 -9.955 10.811 -9.955 -9.955 0.80 0.80 0.00 1.33 0.00 1.33 0.00 2.00 0.80 0.80 0.00 1.33 0.67 2.00 1.33 1.33 2.00 1.33 0.00 1.33 1.33 1 2 1 37 1 13 4 1 1 4 2 37 53 27 21 43 4 27 27 51 25 W W W O W O W W W W W O Si O O O W O O O O 10.679 0.00 167 B1 43.86 23.32 20.38 19.52 9.25 6.36 -4.89 -3.88 -3.87 -3.74 -3.69 -2.51 -2.03 -1.61 1.38 -1.19 -1.18 1.11 1.04 6 7 6 7 6 7 4 4 5 5 5 5 4 4 8 2 2 3 3 S S S S S S D:xz D:z2 P:x P:z P:x P:z D:xz D:x2-y2 S P:z P:x D:z2 D:xy -6.463 1.678 -6.463 1.678 -6.463 1.678 4.723 4.723 0.094 0.094 0.094 0.094 4.723 4.723 16.116 10.811 10.811 -4.382 -4.382 2.00 0.00 2.00 0.00 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 0.80 0.80 1 1 2 2 4 4 1 2 2 1 1 4 4 1 1 37 31 1 2 W W W W W W W W W W W W W W W O O W W 10.721 0.00 166 B2 33.55 30.39 28.37 19.20 5.08 -4.86 -4.75 -2.92 -2.35 -2.10 -1.63 -1.61 1.56 1.52 -1.47 -1.32 -1.20 -1.12 -1.01 6 6 7 7 3 5 5 4 4 2 4 5 3 8 4 2 4 2 5 S S S S D:xz P:x P:y D:xy D:x2-y2 P:y D:z2 P:y D:xy S D:x2-y2 P:y D:x2-y2 P:x P:x -6.463 -6.463 1.678 1.678 -4.382 0.094 0.094 4.723 4.723 10.811 4.723 0.094 -4.382 16.116 4.723 10.811 4.723 10.811 0.094 2.00 2.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 2 3 2 3 4 2 3 2 3 33 2 2 2 2 4 47 2 43 4 W W W W W W W W W O W W W W W O W O W 10.742 0.00 138 A2 42.56 28.98 26.50 9.76 3.45 -3.08 -2.98 2.91 -2.67 -2.43 -2.01 -1.97 1.74 1.72 1.21 -1.06 -1.04 1.00 6 7 6 7 3 5 4 3 5 5 5 5 3 8 1 4 4 3 S S S S D:xy P:y D:xz D:z2 P:z P:z P:y P:x D:xz S P:x D:xz D:xy D:xz -6.463 1.678 -6.463 1.678 -4.382 0.094 4.723 -4.382 0.094 0.094 0.094 0.094 -4.382 16.116 -9.955 4.723 4.723 -4.382 2.00 0.00 2.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 1.33 0.00 0.00 0.80 4 4 2 2 1 4 3 2 4 2 1 4 4 4 13 4 4 3 W W W W W W W W W W W W W W O W W W 10.821 0.00 196 A1 25.32 8.49 6.18 4.53 4.34 3.79 3.65 2.91 2.67 2.64 2.55 2.28 1.88 1.64 1.54 1.42 1.42 1.31 -1.29 1.23 1.19 1.07 -1.04 1.01 1.00 3 3 3 3 1 3 1 1 3 5 5 5 1 3 1 2 1 1 3 1 2 5 3 1 2 D:xy D:xz D:xy D:z2 P:x D:yz P:z P:x D:x2-y2 P:z P:y P:x P:y D:yz P:x S P:z P:z S P:y S P:x S P:z S -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 0.094 0.094 0.094 -9.955 -4.382 -9.955 -27.198 -9.955 -9.955 23.286 -9.955 -27.198 0.094 23.286 -9.955 -27.198 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.00 0.00 0.00 1.33 0.80 1.33 2.00 1.33 1.33 0.00 1.33 2.00 0.00 0.00 1.33 2.00 2 4 4 1 17 4 39 43 4 4 2 2 43 3 39 51 37 49 51 47 49 4 49 27 31 W W W W O W O O W W W W O W O O O O O O O W O O O 10.939 0.00 139 A2 24.33 15.24 8.74 3.92 3.11 2.86 2.85 2.52 2.28 2.25 2.04 1.95 1.93 1.88 1.87 1.76 1.65 1.53 1.45 1.42 1.37 -1.30 1.17 1.10 1.05 1.03 3 3 3 1 3 1 3 2 5 7 6 3 1 5 2 3 1 1 1 1 1 5 1 3 1 2 D:xz D:z2 D:xz P:y D:yz P:z D:xy S P:x S S D:xy P:x P:z S D:xy P:x P:x P:z P:y P:z P:y P:z D:xz P:x S -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -27.198 0.094 1.678 -6.463 -4.382 -9.955 0.094 -27.198 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 0.094 -9.955 -4.382 -9.955 -27.198 0.80 0.80 0.80 1.33 0.80 1.33 0.80 2.00 0.00 0.00 2.00 0.80 1.33 0.00 2.00 0.80 1.33 1.33 1.33 1.33 1.33 0.00 1.33 0.80 1.33 2.00 3 2 4 31 4 33 1 17 4 2 2 2 25 4 33 3 39 49 39 15 27 2 17 2 13 27 W W W O W O W O W W W W O W O W O O O O O W O W O O 10.960 0.00 167 B2 19.01 7.71 6.65 5.70 5.23 5.01 4.57 3.56 3.25 2.77 2.75 2.56 2.30 2.15 2.08 1.92 1.89 -1.89 1.64 1.54 1.52 1.42 -1.32 1.29 -1.27 1.13 1.10 1.06 1.01 3 3 5 1 3 3 3 3 3 7 1 7 1 2 1 1 3 3 1 2 3 7 6 6 2 1 3 2 1 D:x2-y2 D:z2 P:y P:y D:x2-y2 D:xy D:yz D:xz D:z2 S P:y S P:y S P:z P:z D:yz S P:y P:y D:xy S S S P:y P:y D:yz S P:y -4.382 -4.382 0.094 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 1.678 -9.955 1.678 -9.955 -27.198 -9.955 -9.955 -4.382 23.286 -9.955 -3.913 -4.382 1.678 -6.463 -6.463 10.811 -9.955 -4.382 -27.198 -9.955 0.80 0.80 0.00 1.33 0.80 0.80 0.80 0.80 0.80 0.00 1.33 0.00 1.33 2.00 1.33 1.33 0.80 0.00 1.33 0.67 0.80 0.00 2.00 2.00 0.00 1.33 0.80 2.00 1.33 3 2 3 47 4 1 3 4 3 3 49 4 15 49 39 21 1 49 17 53 4 2 3 2 49 31 4 33 39 W W W O W W W W W W O W O O O O W O O Si W W W W O O W O O 11.040 0.00 197 A1 18.33 12.47 9.15 7.31 6.96 6.82 6.03 4.38 4.13 2.08 -1.83 1.80 1.55 1.53 1.30 1.25 1.23 -1.22 1.22 1.08 1.05 1.03 1.01 1.01 3 3 3 1 5 3 3 1 1 1 2 2 1 7 5 1 7 2 1 5 6 2 3 3 D:z2 D:xz D:xy P:z P:z D:xz D:x2-y2 P:z P:z P:x P:z P:z P:z S P:x P:x S P:z P:z P:x S S D:z2 D:z2 -4.382 -4.382 -4.382 -9.955 0.094 -4.382 -4.382 -9.955 -9.955 -9.955 10.811 -3.913 -9.955 1.678 0.094 -9.955 1.678 10.811 -9.955 0.094 -6.463 -27.198 -4.382 -4.382 0.80 0.80 0.80 1.33 0.00 0.80 0.80 1.33 1.33 1.33 0.00 0.67 1.33 0.00 0.00 1.33 0.00 0.00 1.33 0.00 2.00 2.00 0.80 0.80 1 4 2 37 1 1 4 13 21 17 13 53 27 3 2 43 1 27 51 1 3 25 3 2 W W W O W W W O O O O Si O W W O W O O W W O W W