Orca 3.0.1 RELEASE 1 2 3 4 5 7s6p5d1f 7s4p1d 7s4p1d 7s4p1d 4s1p 6s3p2d1f 3s2p1d 3s2p1d 3s2p1d 2s1p 0 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 Re N N C O C O C O C O O C H C H C H C C C C C H C H C H C C H H 1 2 2 3 4 3 4 3 4 3 4 4 3 5 3 5 3 5 3 3 3 3 3 5 3 5 3 5 3 3 5 5 1 Re ECP SD(60,MWB) 0 Re 1 486.3885999999997 Method DFT(GTOs) Exchange PBE XKappa 0.804000 Correlation PBE LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 6.900000 IntName run HFTyp UHF Charge 0 Mult 2 NEL 173 Dim 394 ENuc 2144.0358139227 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 1.579e-04 Time for diagonalization 0.110 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.045 sec Total time needed 0.156 sec 0 2 PBE0 ECP{def2-SVP} def2-SVP TightSCF D3 PAL NPROCS 12 END tddft nroots 10 maxdim 64 486.3885999999997 -1176.56364218 2144.03581392 -3320.59945610 -5893.34271778 2572.74326168 -2291.73588264 1115.17224046 2.05505105 86.999916856202 85.999932590971 172.999849447173 -110.641458301731 -5.982016321707 -116.623474623438 0.754987 0.5 0.750000 0.004987 0 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 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 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 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 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 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 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 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 0.0000 0.0000 -524.2165 -524.2104 -524.1856 -522.7855 -522.6157 -393.8219 -393.8156 -281.5881 -281.2689 -281.1660 -281.1653 -280.8935 -280.8836 -280.8117 -280.8051 -280.2453 -280.2399 -280.1713 -280.1688 -279.9425 -279.9256 -279.8950 -279.8897 -87.7975 -48.4583 -48.3395 -48.2874 -30.4592 -30.4429 -30.4207 -29.5422 -28.1853 -27.8191 -27.4398 -24.8772 -23.7112 -23.5983 -22.0404 -21.9841 -19.6088 -19.2555 -19.0598 -18.1352 -16.7332 -16.6114 -15.7897 -15.7424 -15.2011 -15.1859 -14.8226 -14.8027 -14.4398 -14.1064 -13.6678 -13.5243 -13.4467 -13.1629 -13.1401 -12.8964 -12.6543 -12.6253 -12.6131 -12.5402 -12.4345 -12.4055 -12.2317 -12.2307 -12.1213 -12.0215 -11.8752 -11.8447 -11.8216 -11.5351 -11.2791 -10.9332 -10.1592 -9.8857 -9.8092 -9.7917 -8.3976 -8.3022 -8.1790 -7.9319 -6.8473 -6.7192 -6.7150 -4.9031 -2.7327 -2.7170 -1.4043 -0.7930 -0.6458 -0.2116 0.3250 0.5639 0.7833 1.1140 1.2265 1.2955 1.5359 1.8288 2.0816 2.1538 2.1710 2.2772 2.4770 2.7951 2.8700 3.3418 3.3510 3.6687 4.0168 4.0498 4.4071 4.6724 5.5451 5.6102 5.9010 6.4070 6.7492 7.0381 7.1830 7.2809 7.3228 7.8791 7.9821 8.1989 8.6660 8.9534 9.3267 9.3386 9.4994 9.7527 10.2441 10.2510 10.5864 10.7341 11.0972 11.1887 11.5562 11.7747 11.8562 11.9755 12.2048 12.3072 12.5043 12.8195 13.4142 13.4658 13.5354 13.9532 14.1358 14.1611 14.4352 14.6487 14.6555 14.9652 15.0819 15.0874 15.4188 15.8338 15.9085 16.1736 16.2594 16.5091 16.8284 16.9892 17.1408 17.3921 17.6353 17.6472 17.9048 17.9690 18.0272 18.2389 18.5442 18.5710 18.7113 18.8419 18.9940 19.0464 19.2467 19.5362 19.8535 19.8886 20.1093 20.3060 20.4674 20.5695 20.7723 20.7809 20.7984 21.5696 21.6656 21.9128 22.1245 22.4620 22.5000 22.9344 23.2023 23.9242 24.3567 24.7546 25.0200 25.7347 26.2393 26.3217 27.2796 27.3142 27.9780 28.0948 28.2062 28.5410 28.7876 28.9169 28.9567 29.4117 30.0487 30.2366 30.4968 30.6780 30.8867 31.1217 31.3673 31.4388 31.5003 31.7389 31.8729 31.9775 32.0724 32.4039 32.5733 32.8686 32.9573 33.5763 33.6407 33.6984 33.7856 33.9525 34.3668 34.5620 35.5565 35.5719 35.8386 35.9312 36.2018 36.2529 36.9008 37.2063 38.0600 38.3586 39.0836 39.6016 40.0321 40.6366 41.3663 41.8366 42.6208 43.2282 43.5812 44.2535 44.3057 44.5805 44.7231 44.8993 45.1776 45.2483 45.2879 45.4317 45.4526 46.2877 46.3972 46.5774 46.6523 46.9061 47.0490 47.1970 47.4498 47.8820 47.9296 48.2035 48.4651 48.6815 48.9845 49.1656 49.1741 49.7278 49.9955 50.1957 50.2067 50.6411 50.7112 51.0476 51.5631 51.6246 52.2394 52.4454 52.4660 52.7218 52.7325 53.1448 53.4286 54.2037 54.3945 54.6928 54.7968 55.1307 55.3041 55.3723 56.1966 56.6051 56.6359 57.3561 57.4982 57.7884 58.1905 59.1671 59.2750 59.4585 60.5765 61.0385 61.1522 61.9033 62.8510 62.8618 63.4568 63.5931 64.4732 64.6283 65.1872 65.5616 66.0130 66.8496 67.3747 67.7443 68.1953 68.8245 69.1508 70.4011 71.0262 71.3430 71.9718 71.9916 71.9993 72.0557 72.0754 72.2130 72.2917 72.3693 72.7135 73.0686 73.8305 73.9047 73.9934 74.1885 74.2465 74.8338 75.3564 75.9891 76.6453 77.7625 78.5303 78.7842 79.7157 80.0310 80.6583 80.7717 82.0710 82.2364 82.5353 83.4762 85.2677 85.7829 87.3251 87.4426 87.5809 87.6325 87.6989 87.7014 87.9593 88.4183 88.4695 88.9634 92.5116 95.9870 96.6870 98.1478 99.5607 101.1682 101.5092 101.6217 104.3824 1791.8147 13788.1281 UP 0 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 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 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 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 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 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 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 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 0.0000 0.0000 0.0000 -524.2044 -524.1983 -524.1852 -522.6316 -522.4585 -393.8268 -393.8202 -281.5577 -281.2558 -281.1673 -281.1666 -280.8826 -280.8728 -280.7959 -280.7898 -280.2498 -280.2442 -280.1523 -280.1492 -279.9433 -279.9264 -279.8980 -279.8923 -87.6831 -48.3400 -48.1935 -48.1353 -30.4399 -30.4235 -30.4050 -29.2314 -28.1741 -27.4511 -27.4348 -24.8725 -23.6919 -23.5697 -22.0265 -21.9698 -19.5725 -19.2455 -19.0566 -18.1086 -16.7303 -16.5831 -15.7694 -15.6917 -15.1647 -15.1619 -14.8147 -14.7945 -14.4311 -13.7344 -13.5792 -13.4754 -13.4375 -13.1450 -13.1289 -12.7197 -12.6185 -12.5971 -12.5217 -12.4841 -12.3850 -12.2035 -12.1888 -12.0905 -11.9812 -11.9705 -11.8668 -11.7744 -11.5776 -11.5305 -11.2709 -10.8884 -10.1392 -9.8544 -9.7503 -9.7145 -8.2110 -8.0874 -7.8730 -7.7226 -6.7879 -6.6074 -6.5412 -3.0219 -2.6346 -1.9609 -1.3245 -0.7308 -0.5644 0.0996 0.3767 0.6030 0.8756 1.1866 1.2713 1.3234 1.5793 1.8678 2.1106 2.2793 2.3169 2.4346 2.5608 2.8057 2.9533 3.3688 3.4749 3.7712 4.0285 4.0640 4.4247 4.7210 5.5595 5.6211 5.9151 6.4357 6.7659 7.0497 7.2410 7.3366 7.3563 7.8964 8.0759 8.2761 8.7000 8.9700 9.3730 9.4217 9.5452 9.8197 10.2617 10.3026 10.7467 10.8574 11.1227 11.2850 11.5717 11.7964 11.8725 12.0301 12.2168 12.3425 12.5631 12.8826 13.4355 13.4944 13.5864 13.9856 14.1777 14.2173 14.4500 14.6966 14.7001 15.0142 15.0942 15.1308 15.5049 15.9040 15.9745 16.2867 16.2947 16.5427 16.8578 17.0147 17.1678 17.4039 17.6481 17.6657 17.9251 17.9828 18.0790 18.2811 18.5870 18.6323 18.7820 18.8638 19.0169 19.0894 19.2741 19.5477 19.8821 19.9783 20.1271 20.3492 20.5388 20.5871 20.7923 20.8168 20.8460 21.5857 21.6955 21.9237 22.1662 22.5057 22.5227 23.0005 23.2170 23.9634 24.3804 24.8212 25.0392 25.8193 26.3103 26.4260 27.3309 27.3752 28.0725 28.1373 28.3711 28.6135 28.7996 28.9412 29.1734 29.4689 30.0739 30.3430 30.5585 30.7894 30.9160 31.1749 31.4186 31.5023 31.5468 31.7577 31.8958 32.0638 32.1035 32.4331 32.6500 32.9596 33.0149 33.6065 33.6656 33.7287 33.9345 33.9971 34.4373 34.6239 35.6003 35.6021 35.9060 35.9470 36.2095 36.3033 36.9589 37.2143 38.1085 38.3763 39.2277 39.6221 40.0763 40.6585 41.3970 41.9385 42.6588 43.2553 43.6536 44.2699 44.3158 44.5986 44.7508 44.9226 45.2086 45.2851 45.3169 45.4622 45.4659 46.3381 46.4334 46.6020 46.6664 46.9549 47.1477 47.2211 47.4816 47.9114 47.9535 48.2302 48.4932 48.8787 49.0099 49.1886 49.2524 49.7599 50.0829 50.2288 50.2321 50.7374 50.7523 51.0816 51.5832 51.7362 52.2752 52.4750 52.4866 52.7510 52.7601 53.1708 53.4722 54.2496 54.4479 54.7315 54.8542 55.1430 55.3219 55.4744 56.2239 56.6162 56.6672 57.3901 57.5060 57.8116 58.2239 59.1833 59.2884 59.4708 60.6299 61.0595 61.1729 61.9263 62.8683 63.0768 63.5455 63.6251 64.5042 64.6571 65.2223 65.5979 66.0208 66.8616 67.3809 67.7511 68.2068 68.8515 69.1628 70.4125 71.0477 71.3564 72.0126 72.0153 72.0215 72.0905 72.1431 72.2494 72.3171 72.5688 72.9610 73.4709 73.8495 73.9264 74.0420 74.2250 74.5355 74.8375 75.3678 76.0134 76.6489 77.7714 78.6718 78.7929 79.7907 80.0374 80.6728 80.7825 82.0802 82.2517 82.5410 83.4859 85.2732 85.7870 87.3430 87.4600 87.5936 87.6710 87.7118 87.7173 87.9652 88.4693 88.6787 89.3341 92.6391 95.9923 96.6891 98.3639 99.5656 101.1931 101.5288 101.6341 104.6588 1791.8498 13788.1764 DOWN -0.0000000 1.0000000 0 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 Re N N C O C O C O C O O C H C H C H C C C C C H C H C H C C H H 0.105277 -0.322920 -0.318180 0.069114 -0.130439 0.070887 -0.130282 0.022077 -0.141978 0.275709 -0.258152 -0.227206 0.164974 0.073620 -0.035950 0.044430 0.051058 0.029958 -0.034501 0.165773 0.167201 -0.032888 0.049914 0.029394 -0.033933 0.045512 0.161594 0.074791 0.011749 0.011014 0.021843 0.020540 0.293493 -0.004409 -0.004287 0.015155 0.014100 0.015286 0.014040 0.090812 -0.004075 0.110714 0.144639 0.157024 0.033275 -0.001766 -0.008298 0.000090 0.049771 -0.002588 -0.014438 0.024592 0.024226 -0.013600 0.048306 -0.002523 -0.007363 0.000061 0.032102 -0.001700 -0.001756 -0.001077 0.000082 0.000111 0 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 Re N N C O C O C O C O O C H C H C H C C C C C H C H C H C C H H -0.764190 0.030099 0.031149 0.153358 -0.013941 0.154052 -0.013762 0.145578 -0.025905 0.049806 -0.163581 -0.142756 0.086736 0.049730 -0.032910 0.048246 0.021546 0.043778 -0.022695 0.047489 0.047659 -0.022484 0.021585 0.043520 -0.032777 0.048525 0.087338 0.050031 -0.004699 -0.004986 0.042390 0.042072 0.273140 -0.000421 -0.000219 0.014283 0.014635 0.014333 0.014577 0.039186 -0.004294 0.147745 0.161287 0.168095 0.028449 -0.000176 -0.001715 0.000015 0.038932 -0.000031 -0.005869 0.021638 0.021345 -0.005378 0.037858 -0.000030 -0.001111 0.000017 0.027547 -0.000175 -0.002021 -0.001577 -0.000034 -0.000032 0 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 Re N N C O C O C O C O O C H C H C H C C C C C H C H C H C C H H 14.8947 7.3229 7.3182 5.9309 8.1304 5.9291 8.1303 5.9779 8.1420 5.7243 8.2582 8.2272 5.8350 0.9264 6.0360 0.9556 5.9489 0.9700 6.0345 5.8342 5.8328 6.0329 5.9501 0.9706 6.0339 0.9545 5.8384 0.9252 5.9883 5.9890 0.9782 0.9795 15.0000 7.0000 7.0000 6.0000 8.0000 6.0000 8.0000 6.0000 8.0000 6.0000 8.0000 8.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 0.1053 -0.3229 -0.3182 0.0691 -0.1304 0.0709 -0.1303 0.0221 -0.1420 0.2757 -0.2582 -0.2272 0.1650 0.0736 -0.0360 0.0444 0.0511 0.0300 -0.0345 0.1658 0.1672 -0.0329 0.0499 0.0294 -0.0339 0.0455 0.1616 0.0748 0.0117 0.0110 0.0218 0.0205 5.3909 3.2675 3.2688 3.5331 2.5199 3.5324 2.5197 3.5739 2.5133 4.1858 2.2290 2.2949 3.8879 0.9873 3.8902 0.9877 3.8491 0.9913 3.9075 3.9351 3.9397 3.9036 3.8496 0.9918 3.8904 0.9874 3.8901 0.9861 3.8043 3.8017 0.9906 0.9907 5.3168 3.2674 3.2687 3.5325 2.5197 3.5318 2.5195 3.5636 2.5132 4.1657 2.2055 2.2689 3.8871 0.9873 3.8902 0.9877 3.8474 0.9913 3.9074 3.9346 3.9393 3.9035 3.8480 0.9918 3.8904 0.9874 3.8894 0.9861 3.8042 3.8017 0.9906 0.9907 0.0741 0.0001 0.0001 0.0006 0.0002 0.0006 0.0002 0.0103 0.0002 0.0201 0.0234 0.0259 0.0008 0.0000 0.0000 0.0000 0.0017 0.0000 0.0001 0.0005 0.0005 0.0001 0.0016 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.4484 0.4498 1.0883 0.1763 1.0880 0.1759 1.1040 0.1986 0.2910 0.1005 1.3946 1.2180 1.2177 1.3962 2.2645 2.2646 2.2463 1.8094 1.9131 0.2112 0.9602 1.3678 0.9744 1.4317 0.9751 1.3097 1.3051 1.1551 1.2141 1.3082 1.3055 1.1544 0.9781 1.4334 0.9738 1.3673 0.9586 1.5599 0.9925 0.9902 0 1 0 2 0 3 0 4 0 5 0 6 0 7 0 8 0 9 0 10 1 12 1 19 2 20 2 26 3 4 5 6 7 8 9 10 9 11 10 11 12 13 12 14 14 15 14 16 16 17 16 18 18 19 18 29 19 20 20 21 21 22 21 28 22 23 22 24 24 25 24 26 26 27 28 29 28 31 29 30 1 0.048948 86 a 87 a 0.976276 -0.98806660 2 0.056104 86 85 a b 88 86 a b 0.936053 0.039308 -0.96749831 -0.19826161 3 0.086628 84 84 b b 86 88 b b 0.875930 0.085737 0.93591122 0.29280855 4 0.088541 86 86 83 85 85 a a b b b 88 89 86 86 88 a a b b b 0.027415 0.057270 0.028215 0.750497 0.087357 0.16557385 0.23931082 -0.16797201 -0.86631235 -0.29556190 5 0.093288 86 83 83 a b b 89 86 88 a b b 0.114725 0.780989 0.083246 0.33871075 0.88373562 0.28852422 6 0.095535 86 83 85 a b b 89 86 86 a b b 0.801403 0.084217 0.067767 0.89521098 -0.29020152 0.26032018 7 0.103981 82 84 84 85 81 84 85 a a a a b b b 87 87 88 88 87 88 87 a a a a b b b 0.038597 0.058382 0.011448 0.609097 0.034721 0.036484 0.125487 0.19646131 -0.24162371 0.10699398 -0.78044653 0.18633685 0.19100874 -0.35424114 8 0.106371 86 86 a a 90 91 a a 0.879600 0.093232 -0.93786991 0.30533870 9 0.106767 84 82 84 85 85 a b b b b 88 86 87 88 89 a b b b b 0.733065 0.026602 0.046445 0.129870 0.010444 0.85619195 0.16310040 -0.21551004 0.36037512 -0.10219768 10 0.108931 82 84 85 81 85 a a a b b 87 87 88 87 87 a a a b b 0.055274 0.206657 0.302551 0.031408 0.362663 0.23510337 -0.45459578 0.55004675 0.17722223 -0.60221487 1 2 3 4 5 6 7 8 9 10 10742.7 12313.5 19012.6 19432.5 20474.4 20967.5 22821.3 23345.8 23432.7 23907.6 930.9 812.1 526.0 514.6 488.4 476.9 438.2 428.3 426.8 418.3 0.010039532 0.062590248 0.003696993 0.059354534 0.001797945 0.018539217 0.000146605 0.000458818 0.011574199 0.000778430 0.30766 1.67341 0.06402 1.00554 0.02891 0.29109 0.00211 0.00647 0.16261 0.01072 0.48142 -0.52229 -0.21134 0.46945 0.08070 -0.18725 -0.03780 -0.07358 -0.19724 0.08868 -0.07548 0.44922 0.03169 -0.10490 -0.00759 0.26917 0.00877 0.00803 -0.12530 -0.01409 -0.26494 -1.09491 0.13544 0.87986 0.14946 -0.42845 0.02468 0.03148 -0.32864 -0.05155 -0.051846949 -1176.566541626022 -83.45464 81.50536 -1.94928 -48.66744 49.23048 0.56304 -137.80358 134.07861 -3.72497 4.24171 10.78157