Orca 5.0.3 RELEASE 1 2 18s5p2d1f 5s2p1d 4s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 1 2 1 2 1 1 1 2 2 1 2 2 1 1 2 2 2 2 2 2 2 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.999,.6484,.0767;-2.1764,.7883,1.1491;-1.7814,-.9534,-.1718;-2.6362,-1.4305,.3165;-.4178,-1.3482,.3702;.6661,-1.2601,-.4153;1.9697,-.7067,.0696;2.1568,-.9385,1.1232;2.8348,-1.0348,-.5162;1.8069,.8357,-.1162;1.842,1.0947,-1.1804;2.6235,1.3728,.3739;.4527,1.3708,.503;-.7299,1.239,-.3311;.5186,-1.2158,-1.4981;-1.8454,-1.1422,-1.2473;.287,.9821,1.5098;-.6401,1.5962,-1.3621;-2.8508,.9888,-.5173;.5957,2.4715,.5772;-.3132,-1.4143,1.4535; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation P86 LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.440000 ScalLDAC 0.440000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 14.200000 RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName orca_input_point_64 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 379.4567158556 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 2.016e-04 Time for diagonalization 0.026 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 0.076 sec 6 1 6 1 6 6 6 1 1 6 1 1 6 6 1 1 1 1 1 1 1 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.999,.6484,.0767;-2.1764,.7883,1.1491;-1.7814,-.9534,-.1718;-2.6362,-1.4305,.3165;-.4178,-1.3482,.3702;.6661,-1.2601,-.4153;1.9697,-.7067,.0696;2.1568,-.9385,1.1232;2.8348,-1.0348,-.5162;1.8069,.8357,-.1162;1.842,1.0947,-1.1804;2.6235,1.3728,.3739;.4527,1.3708,.503;-.7299,1.239,-.3311;.5186,-1.2158,-1.4981;-1.8454,-1.1422,-1.2473;.287,.9821,1.5098;-.6401,1.5962,-1.3621;-2.8508,.9888,-.5173;.5957,2.4715,.5772;-.3132,-1.4143,1.4535; 1 1 DSD-PBEP86/2013 cc-pVTZ EnGrad D3BJ RIJCOSX verytightscf cc-pVTZ/C def2/J soscf maxcore 4000 %pal nprocs 128 0.37113 -1.07004 -0.69891 1.98305 -0.55580 1.42725 0.17024 -0.35100 -0.18076 1.59944 4.06544 0.37113 -1.06466 -0.69353 1.98305 -0.56890 1.41415 0.17024 -0.34158 -0.17134 1.58435 4.02709 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 0.108369 0.011432 0.120662 -0.000456 0.046975 0.044206 0.070588 -0.004442 -0.000745 0.113826 -0.012064 -0.002773 0.079475 0.387518 -0.019197 -0.003399 0.004747 0.027013 0.006571 0.043653 -0.021958 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 0.110021 0.011314 0.122112 -0.000589 0.048147 0.044845 0.072229 -0.004915 -0.001003 0.115062 -0.012477 -0.003040 0.081617 0.381754 -0.019807 -0.003798 0.004414 0.026265 0.006479 0.043745 -0.022376 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 6.2236 0.8207 6.2182 0.8237 6.1701 6.1675 6.2021 0.8486 0.8337 6.2272 0.8541 0.8301 6.2244 5.8665 0.8273 0.8344 0.8367 0.7587 0.8159 0.8007 0.8158 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2236 0.1793 -0.2182 0.1763 -0.1701 -0.1675 -0.2021 0.1514 0.1663 -0.2272 0.1459 0.1699 -0.2244 0.1335 0.1727 0.1656 0.1633 0.2413 0.1841 0.1993 0.1842 3.7946 0.9751 3.8595 0.9715 3.7498 3.7764 3.8387 0.9846 0.9768 3.8193 0.9817 0.9727 3.8460 3.3420 0.9762 0.9776 0.9860 0.9488 0.9761 0.9676 0.9778 3.7946 0.9751 3.8595 0.9715 3.7498 3.7764 3.8387 0.9846 0.9768 3.8193 0.9817 0.9727 3.8460 3.3420 0.9762 0.9776 0.9860 0.9488 0.9761 0.9676 0.9778 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9478 0.8343 1.0350 0.9580 0.9610 0.9635 0.9658 1.7556 0.9480 0.9587 0.9525 0.9702 0.9692 0.9144 0.9674 0.9624 0.8894 1.0588 0.9571 0.8911 0.9218 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 20 5 6 5 14 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 17 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 6.2222 0.8203 6.2186 0.8233 6.1688 6.1668 6.2023 0.8485 0.8334 6.2278 0.8539 0.8298 6.2227 5.8723 0.8275 0.8343 0.8365 0.7593 0.8157 0.8000 0.8159 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2222 0.1797 -0.2186 0.1767 -0.1688 -0.1668 -0.2023 0.1515 0.1666 -0.2278 0.1461 0.1702 -0.2227 0.1277 0.1725 0.1657 0.1635 0.2407 0.1843 0.2000 0.1841 3.8529 0.9797 3.9138 0.9765 3.8093 3.8339 3.8918 0.9901 0.9819 3.8754 0.9874 0.9779 3.9032 3.4033 0.9820 0.9829 0.9910 0.9533 0.9806 0.9719 0.9832 3.6673 0.9471 3.7251 0.9439 3.5830 3.6096 3.7138 0.9568 0.9491 3.6880 0.9534 0.9450 3.7172 3.2264 0.9473 0.9497 0.9579 0.9234 0.9488 0.9363 0.9497 0.1856 0.0326 0.1887 0.0326 0.2263 0.2243 0.1781 0.0333 0.0328 0.1874 0.0340 0.0329 0.1860 0.1769 0.0347 0.0332 0.0331 0.0299 0.0318 0.0355 0.0335 0.9225 0.7975 1.0002 0.9332 0.9358 0.9288 0.9399 1.6600 0.9229 0.9253 0.9266 0.9445 0.9438 0.8799 0.9411 0.9370 0.8539 1.0232 0.9313 0.8652 0.8985 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 20 5 6 5 14 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 17 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H -0.223636 0.179327 -0.218229 0.176273 -0.170121 -0.167549 -0.202059 0.151413 0.166293 -0.227246 0.145923 0.169934 -0.224377 0.133504 0.172718 0.165632 0.163281 0.241332 0.184053 0.199312 0.184222 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H -0.222206 0.179661 -0.218635 0.176673 -0.168793 -0.166805 -0.202317 0.151522 0.166602 -0.227779 0.146084 0.170212 -0.222671 0.127651 0.172494 0.165723 0.163480 0.240681 0.184330 0.199972 0.184120 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.999,.6484,.0767;-2.1764,.7883,1.1491;-1.7814,-.9534,-.1718;-2.6362,-1.4305,.3165;-.4178,-1.3482,.3702;.6661,-1.2601,-.4153;1.9697,-.7067,.0696;2.1568,-.9385,1.1232;2.8348,-1.0348,-.5162;1.8069,.8357,-.1162;1.842,1.0947,-1.1804;2.6235,1.3728,.3739;.4527,1.3708,.503;-.7299,1.239,-.3311;.5186,-1.2158,-1.4981;-1.8454,-1.1422,-1.2473;.287,.9821,1.5098;-.6401,1.5962,-1.3621;-2.8508,.9888,-.5173;.5957,2.4715,.5772;-.3132,-1.4143,1.4535; -311.13613181 379.45671586 -690.59284766 -1159.33596945 468.74312179 -620.85739675 309.72126494 2.00456819 29.999978476814 29.999978476814 59.999956953629 -14.118781806579 -0.942627482376 -15.061409288956 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -303.1408 -299.9951 -299.9839 -299.7735 -299.3658 -298.8659 -298.7670 -298.6256 -33.4024 -31.0655 -30.8515 -27.9264 -27.2970 -24.6457 -24.3243 -22.9818 -21.5203 -20.9642 -20.1669 -19.2747 -18.8659 -18.5779 -18.4391 -17.4925 -17.3467 -16.8182 -16.7097 -16.1155 -15.7436 -12.7224 -6.1400 -2.0819 -1.6114 -1.1668 -0.9188 -0.3050 0.1076 0.2518 0.3410 0.5520 0.7921 1.0992 1.2172 1.6984 2.1667 2.3574 2.5205 3.2432 3.8020 3.9751 4.3011 4.4957 4.6422 5.1089 5.5069 5.6083 5.8703 6.1829 6.6568 6.9632 7.2459 7.7334 8.0222 8.1531 8.8066 9.1256 9.4062 9.5202 9.9223 10.2336 10.2507 10.4338 10.8104 10.9181 11.0098 11.1675 11.3309 11.4963 11.6040 11.6444 11.8386 12.3413 12.5717 12.7673 13.0748 13.4590 13.6595 14.1789 14.2692 14.7351 15.9967 16.5811 17.1639 17.5552 17.9689 18.3258 18.5697 18.7347 19.2933 19.8316 20.6080 21.0280 21.1702 22.1431 22.2359 22.7195 22.9733 23.6702 24.2244 24.5073 24.6714 25.2677 25.6695 25.9123 26.1250 26.6083 27.0621 27.2641 27.4857 27.4977 27.9719 28.2674 28.5476 28.7328 28.9540 29.1656 29.3245 29.7115 29.9588 30.1797 30.3648 30.9437 31.0970 31.3466 31.4888 31.9415 32.2513 32.8243 33.1070 33.3969 33.5339 33.7199 34.2774 34.4459 34.7546 35.1370 35.2927 35.7299 36.4960 36.5836 37.0026 37.4207 37.6180 37.8650 37.9856 38.7340 38.8537 39.1759 39.6659 39.8647 40.0575 40.9736 41.1816 41.6302 41.8532 42.3777 43.1792 43.6183 43.9850 44.7845 45.1311 46.1974 46.4957 48.7873 49.3122 50.4451 53.5687 57.7559 59.2708 60.1897 61.5112 62.5345 62.9853 63.1779 63.7719 63.9281 64.7631 65.3340 65.5420 65.9784 66.4298 66.7801 67.2078 67.2253 67.6025 68.6748 69.1738 69.3463 69.6771 70.2815 70.5225 71.1098 71.3451 71.9959 72.0496 72.6983 72.9223 73.2682 73.5031 73.9396 74.2805 74.6579 74.7081 75.4069 75.6819 75.8745 76.0203 76.5299 77.2000 77.5268 77.6845 78.2146 78.4384 79.0139 79.2243 79.6503 79.7740 80.2198 80.5946 80.8495 81.1609 81.7839 82.1865 82.3464 82.8358 83.1435 83.4649 83.9554 84.0859 84.1637 84.3717 84.5938 84.7740 85.0864 85.4442 85.8794 86.1993 86.6127 86.8375 87.1812 87.3158 87.7546 87.9219 88.0005 88.4228 88.8099 88.9776 89.4234 89.6597 89.7254 90.2608 90.4827 91.4544 91.6781 92.1299 93.1529 93.4843 93.6941 93.8202 94.2394 94.4557 94.9850 95.2550 95.6363 95.7611 96.1376 96.6265 96.7388 97.1091 98.0882 98.6503 98.9211 99.2780 99.7887 99.9811 100.1405 100.6233 100.9016 101.2799 101.7384 101.9092 102.1329 102.4037 102.7597 103.2977 103.3316 103.6038 104.1304 104.3102 104.6603 105.4696 105.6089 106.0260 106.3384 106.6311 106.9044 107.1610 107.8086 107.9193 108.2487 108.4253 108.9661 109.2924 109.4587 109.8617 110.1699 110.2799 110.7167 111.1034 111.4246 111.6087 112.0510 112.1627 112.4381 112.6032 113.2009 113.5807 113.9056 114.8466 115.0414 115.2388 115.4970 115.9901 116.1656 116.7028 117.0412 117.2724 117.6374 118.0022 118.6684 118.7859 119.1766 119.6860 119.8683 120.5255 120.9352 121.3353 121.8671 122.7010 123.6229 123.7717 124.0110 124.2363 124.5819 125.5137 125.9117 126.9423 127.3098 128.2610 128.4988 129.0464 129.7351 130.8389 131.2354 132.1396 132.4796 133.2487 133.5681 133.8720 134.7820 134.9871 135.2860 135.9053 136.3210 136.7075 136.9798 137.2542 137.8010 138.2531 139.8767 140.1735 140.3737 141.2930 142.4757 143.3148 143.6909 144.5588 145.1901 145.4844 146.2526 147.1095 147.5056 148.0733 148.3719 148.7076 149.1268 149.3409 149.8222 150.5611 151.2788 151.5431 153.4787 154.1517 155.5010 156.8004 157.3764 158.3018 162.8323 163.2930 164.2724 165.3555 166.4202 167.1492 167.8246 300.0943 307.8407 336.3316 341.9180 354.5434 357.1520 366.1047 380.8484 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H -0.236822 0.189090 -0.239237 0.185797 -0.159475 -0.154162 -0.231805 0.161049 0.176339 -0.245823 0.157693 0.179977 -0.234334 0.095329 0.174672 0.174528 0.171736 0.241383 0.193060 0.213182 0.187820 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 0.109284 0.014049 0.121543 0.001663 0.051762 0.045213 0.070188 -0.003069 0.002146 0.114352 -0.009356 -0.000825 0.081252 0.355082 -0.018672 -0.001559 0.006185 0.023318 0.009176 0.049649 -0.021383 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 6.2368 0.8109 6.2392 0.8142 6.1595 6.1542 6.2318 0.8390 0.8237 6.2458 0.8423 0.8200 6.2343 5.9047 0.8253 0.8255 0.8283 0.7586 0.8069 0.7868 0.8122 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2368 0.1891 -0.2392 0.1858 -0.1595 -0.1542 -0.2318 0.1610 0.1763 -0.2458 0.1577 0.1800 -0.2343 0.0953 0.1747 0.1745 0.1717 0.2414 0.1931 0.2132 0.1878 3.8621 0.9758 3.9124 0.9716 3.8252 3.8457 3.9003 0.9864 0.9773 3.8805 0.9833 0.9728 3.9149 3.5044 0.9802 0.9798 0.9883 0.9509 0.9760 0.9655 0.9802 3.6788 0.9435 3.7251 0.9393 3.6014 3.6240 3.7232 0.9533 0.9449 3.6946 0.9495 0.9401 3.7320 3.3355 0.9457 0.9468 0.9554 0.9213 0.9444 0.9307 0.9469 0.1834 0.0323 0.1873 0.0323 0.2239 0.2217 0.1770 0.0331 0.0323 0.1859 0.0337 0.0327 0.1829 0.1689 0.0345 0.0330 0.0329 0.0296 0.0315 0.0348 0.0333 0.9132 0.7835 1.0254 0.9232 0.9254 0.9300 0.1036 0.9319 1.6508 0.9146 0.9320 0.9176 0.9363 0.9326 0.8811 0.9330 0.9268 0.8471 1.0583 0.9225 0.8457 0.8925 0 1 0 2 0 13 0 18 2 3 2 4 2 13 2 15 4 5 4 20 5 6 5 14 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 17 -0.014133493 -311.820664204712 0.37113 -1.02710 -0.65597 1.98305 -0.63819 1.34485 0.17024 -0.30950 -0.13926 1.50277 3.81974