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:-1.9926,.5185,.0662;-2.1986,.7932,1.104;-2.0002,-1.0234,-.1159;-2.6792,-1.5752,.5346;-.5425,-1.0842,.2927;.5703,-1.0577,-.5301;1.9014,-.6281,.0117;2.0272,-1.0054,1.0322;2.717,-1.0198,-.6011;1.9369,.939,.0259;2.1471,1.3047,-.9853;2.748,1.2857,.6713;.5675,1.4678,.4927;-.4902,.7071,-.264;.4637,-1.274,-1.592;-2.16,-1.3211,-1.1558;.4302,1.3681,1.5748;-.3626,.8031,-1.3456;-2.6467,1.0863,-.6003;.4695,2.5344,.248;-.361,-1.0259,1.3664; 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 0.720000 ScalDFX 0.280000 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_127 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 387.5573045165 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 1.784e-04 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.050 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:-1.9926,.5185,.0662;-2.1986,.7932,1.104;-2.0002,-1.0234,-.1159;-2.6792,-1.5752,.5346;-.5425,-1.0842,.2927;.5703,-1.0577,-.5301;1.9014,-.6281,.0117;2.0272,-1.0054,1.0322;2.717,-1.0198,-.6011;1.9369,.939,.0259;2.1471,1.3047,-.9853;2.748,1.2857,.6713;.5675,1.4678,.4927;-.4902,.7071,-.264;.4637,-1.274,-1.592;-2.16,-1.3211,-1.1558;.4302,1.3681,1.5748;-.3626,.8031,-1.3456;-2.6467,1.0863,-.6003;.4695,2.5344,.248;-.361,-1.0259,1.3664; 1 1 DSD-PBEP86 cc-pVTZ EnGrad RIJCOSX verytightscf cc-pVTZ/C def2/J soscf maxcore 4000 %pal nprocs 8 0.55716 -0.71854 -0.16138 1.82918 -1.97353 -0.14436 0.23526 -0.43024 -0.19498 0.29138 0.74062 0.55716 -0.72006 -0.16290 1.82918 -1.96854 -0.13937 0.23526 -0.42459 -0.18933 0.28601 0.72699 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 0.111218 -0.002017 0.111064 -0.002551 0.126022 0.191421 0.087838 0.000709 0.003392 0.097870 -0.008761 -0.002466 0.066931 0.194289 0.007193 -0.002343 -0.005928 0.003710 -0.004883 0.011605 0.015689 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 0.112598 -0.002246 0.112198 -0.002684 0.127212 0.189395 0.089018 0.000424 0.003246 0.098837 -0.009088 -0.002656 0.068724 0.191768 0.006708 -0.002626 -0.006274 0.003495 -0.004948 0.011554 0.015345 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 6.1906 0.8397 6.2162 0.8236 6.0491 6.0317 6.2297 0.8435 0.8276 6.2299 0.8483 0.8304 6.2139 6.0943 0.7778 0.8390 0.8520 0.8133 0.8270 0.8206 0.8018 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 -0.1906 0.1603 -0.2162 0.1764 -0.0491 -0.0317 -0.2297 0.1565 0.1724 -0.2299 0.1517 0.1696 -0.2139 -0.0943 0.2222 0.1610 0.1480 0.1867 0.1730 0.1794 0.1982 3.8076 0.9835 3.8297 0.9767 3.7066 3.6744 3.8559 0.9797 0.9768 3.8343 0.9790 0.9745 3.8241 3.6724 0.9580 0.9831 0.9827 0.9816 0.9742 0.9683 0.9750 3.8076 0.9835 3.8297 0.9767 3.7066 3.6744 3.8559 0.9797 0.9768 3.8343 0.9790 0.9745 3.8241 3.6724 0.9580 0.9831 0.9827 0.9816 0.9742 0.9683 0.9750 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9721 0.9226 0.8991 0.9630 0.9694 0.9354 0.9724 1.2921 0.4782 0.9462 0.9795 0.3666 0.9345 0.9683 0.9673 0.9087 0.9713 0.9668 0.9379 0.9505 0.9687 0.9433 0.9349 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 13 4 20 5 6 5 13 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 6.1915 0.8393 6.2170 0.8231 6.0470 6.0342 6.2300 0.8431 0.8270 6.2308 0.8479 0.8298 6.2142 6.0959 0.7778 0.8386 0.8517 0.8129 0.8265 0.8201 0.8017 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 -0.1915 0.1607 -0.2170 0.1769 -0.0470 -0.0342 -0.2300 0.1569 0.1730 -0.2308 0.1521 0.1702 -0.2142 -0.0959 0.2222 0.1614 0.1483 0.1871 0.1735 0.1799 0.1983 3.8645 0.9886 3.8864 0.9814 3.7615 3.7327 3.9136 0.9849 0.9815 3.8923 0.9844 0.9795 3.8825 3.7362 0.9624 0.9882 0.9882 0.9861 0.9791 0.9731 0.9796 3.6754 0.9555 3.7014 0.9497 3.5454 3.5148 3.7272 0.9512 0.9490 3.7029 0.9507 0.9468 3.6959 3.5065 0.9308 0.9554 0.9543 0.9512 0.9464 0.9392 0.9465 0.1891 0.0331 0.1850 0.0317 0.2160 0.2179 0.1864 0.0337 0.0326 0.1894 0.0337 0.0327 0.1866 0.2298 0.0316 0.0328 0.0339 0.0349 0.0327 0.0339 0.0331 0.9461 0.8858 0.8629 0.9377 0.9445 0.9002 0.9468 1.2330 0.4464 0.9205 0.9446 0.3385 0.9100 0.9421 0.9418 0.8726 0.9449 0.9412 0.9023 0.9158 0.9423 0.9175 0.9081 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 13 4 20 5 6 5 13 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 -0.190560 0.160292 -0.216158 0.176381 -0.049078 -0.031697 -0.229680 0.156472 0.172438 -0.229937 0.151698 0.169611 -0.213867 -0.094295 0.222193 0.161000 0.147950 0.186712 0.172971 0.179357 0.198196 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 -0.191484 0.160732 -0.217043 0.176880 -0.046959 -0.034214 -0.229967 0.156914 0.172955 -0.230769 0.152060 0.170151 -0.214224 -0.095939 0.222196 0.161401 0.148345 0.187132 0.173536 0.179948 0.198349 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:-1.9926,.5185,.0662;-2.1986,.7932,1.104;-2.0002,-1.0234,-.1159;-2.6792,-1.5752,.5346;-.5425,-1.0842,.2927;.5703,-1.0577,-.5301;1.9014,-.6281,.0117;2.0272,-1.0054,1.0322;2.717,-1.0198,-.6011;1.9369,.939,.0259;2.1471,1.3047,-.9853;2.748,1.2857,.6713;.5675,1.4678,.4927;-.4902,.7071,-.264;.4637,-1.274,-1.592;-2.16,-1.3211,-1.1558;.4302,1.3681,1.5748;-.3626,.8031,-1.3456;-2.6467,1.0863,-.6003;.4695,2.5344,.248;-.361,-1.0259,1.3664; -311.18280289 387.55730452 -698.74010741 -1175.28442455 476.54431714 -620.93977692 309.75697403 2.00460306 30.000005206812 30.000005206812 60.000010413624 -12.764627327584 -0.949945845209 -13.714573172793 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 -302.3942 -302.2600 -301.9878 -300.6190 -300.4945 -300.3018 -300.2338 -300.0768 -34.6163 -31.7036 -30.6492 -28.4243 -27.3671 -24.7563 -24.5999 -24.0715 -21.3072 -21.2304 -20.6431 -19.4765 -19.3145 -18.8606 -18.5169 -17.7558 -17.2946 -16.8007 -16.5817 -16.4163 -16.0145 -14.8682 -3.3114 -2.4219 -1.3544 -1.1560 -0.7667 -0.1466 0.3390 0.5287 0.5733 0.6296 1.0656 1.2357 1.4673 1.8289 2.0958 2.5158 2.6024 3.3792 3.5447 3.7830 4.1173 4.4841 4.8028 5.0853 5.3378 5.5215 5.7130 6.2578 6.4215 7.0916 7.3612 7.6286 7.7654 8.8459 9.0765 9.5442 9.9407 10.0459 10.1998 10.3454 10.4495 10.7473 10.8752 10.9547 11.2065 11.3907 11.5232 11.6585 11.7220 11.8550 12.1875 12.3094 12.3863 12.5917 12.9615 13.3502 13.7238 13.8615 15.1732 15.6850 16.5276 17.0827 17.6276 18.3243 18.6154 19.0913 19.3194 20.1155 20.6108 20.7243 21.2414 21.9705 22.5318 22.8488 23.2813 23.5636 23.8111 24.1481 24.5318 24.8487 25.3720 25.5167 25.8581 26.1983 26.5836 27.0180 27.1975 27.4331 27.6514 27.8501 28.4366 28.7529 28.9277 29.1274 29.1998 29.8018 29.9379 30.1819 30.4449 30.7487 30.9069 31.0585 31.6329 32.0330 32.2788 32.3180 32.7556 33.1393 33.1805 33.4561 33.8034 34.1381 34.4723 34.9172 35.2685 35.6125 35.7770 36.1747 36.7936 37.0125 37.0613 37.3677 37.8136 37.9965 38.3960 38.9145 39.3011 39.5378 39.8400 40.2588 40.5400 41.1890 41.6364 41.8389 42.5291 42.8475 43.2172 43.7234 45.0500 45.5602 45.6403 46.4079 47.1320 48.4365 50.2384 50.8799 54.1824 56.6642 58.4635 60.0920 62.1938 62.8894 63.6492 64.3660 64.4358 64.7682 65.5585 65.9199 67.0823 67.2650 67.9416 68.3253 68.4924 68.7294 69.3544 69.4544 69.8697 70.2377 70.3249 70.8147 71.0485 71.5273 71.7795 72.0545 72.4596 73.0644 73.3286 73.6374 74.1533 74.4020 74.7030 74.8687 75.8751 75.9674 76.1677 76.6088 76.8702 77.5814 78.0791 78.3618 78.6369 79.1313 79.4475 79.8762 80.3995 80.6036 80.7947 81.3231 81.7436 82.1035 82.2755 82.6249 82.8129 83.0645 83.7522 84.0278 84.4873 84.6668 84.8076 85.2133 85.4711 85.7860 86.0516 86.2480 86.3968 86.4944 86.9459 87.4497 87.5759 87.8520 88.2901 88.6509 89.0339 89.3639 89.7648 90.0551 90.5775 90.7566 90.8954 91.5613 91.8910 92.3406 92.6402 92.7835 93.5544 93.7809 94.0085 94.2330 94.5123 95.0024 95.7545 95.9178 96.0104 96.9081 97.4807 98.2232 98.4469 98.8653 98.9693 99.3853 100.3736 100.5187 100.7540 100.9019 101.1804 101.6718 101.7837 102.2701 102.5452 102.7559 103.0145 103.2500 103.6581 103.7903 104.0256 104.9202 105.0165 105.2930 105.8699 105.9797 106.2995 106.6205 106.8302 107.1596 107.4894 107.7646 108.4415 108.5959 108.9881 109.3912 109.7913 110.1314 110.3499 110.6013 111.0590 111.1807 111.6785 111.9944 112.1299 112.4252 112.5376 113.3013 113.8455 114.1851 114.6464 114.7331 114.7729 115.0237 115.4002 115.5661 116.1645 116.2732 116.5525 117.0681 117.2461 117.8771 118.4256 118.5795 119.2679 119.6467 119.9639 120.2250 120.5752 120.9451 121.6921 122.2232 122.7342 123.1407 123.4210 123.7142 124.8059 125.1772 125.7433 125.7803 126.7392 127.5136 128.0326 128.4068 129.3758 129.8370 131.0432 131.6825 131.9206 132.2426 132.4976 133.5664 133.8523 134.2944 134.8380 135.0462 136.0501 136.1387 136.4042 137.1044 137.3950 138.2114 138.5170 139.1867 139.7610 139.9421 141.2412 141.6380 142.0707 142.6952 144.1174 144.4577 144.8479 145.3886 146.0627 146.5565 146.7997 147.1979 147.4781 148.1458 149.6049 149.6181 150.5436 151.2770 151.5230 152.3090 152.4760 153.5232 154.3082 157.2082 157.5881 158.8376 159.1843 162.3268 163.0098 164.4416 165.1907 166.3407 166.6767 168.2794 310.6773 315.9765 333.7136 338.5141 354.3698 362.8963 365.9196 370.7496 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 -0.215702 0.171658 -0.245811 0.186475 -0.035989 -0.044442 -0.256125 0.167914 0.183160 -0.252265 0.164782 0.181316 -0.241592 -0.096931 0.226329 0.171742 0.160060 0.194747 0.183967 0.192541 0.204164 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 0.109770 0.000289 0.109037 -0.000357 0.127145 0.179921 0.086016 0.002878 0.006310 0.095902 -0.006144 -0.000148 0.066341 0.184833 0.006374 -0.000112 -0.003806 0.005308 -0.002055 0.015631 0.016866 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 6.2157 0.8283 6.2458 0.8135 6.0360 6.0444 6.2561 0.8321 0.8168 6.2523 0.8352 0.8187 6.2416 6.0969 0.7737 0.8283 0.8399 0.8053 0.8160 0.8075 0.7958 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 -0.2157 0.1717 -0.2458 0.1865 -0.0360 -0.0444 -0.2561 0.1679 0.1832 -0.2523 0.1648 0.1813 -0.2416 -0.0969 0.2263 0.1717 0.1601 0.1947 0.1840 0.1925 0.2042 3.8667 0.9847 3.8897 0.9768 3.7783 3.7661 3.9224 0.9812 0.9765 3.8956 0.9800 0.9736 3.8927 3.7786 0.9590 0.9844 0.9845 0.9820 0.9745 0.9676 0.9764 3.6787 0.9519 3.7055 0.9453 3.5650 3.5514 3.7373 0.9479 0.9442 3.7073 0.9466 0.9412 3.7072 3.5517 0.9276 0.9518 0.9509 0.9475 0.9420 0.9340 0.9435 0.1880 0.0328 0.1842 0.0315 0.2133 0.2147 0.1850 0.0334 0.0323 0.1883 0.0334 0.0325 0.1854 0.2269 0.0314 0.0326 0.0336 0.0346 0.0324 0.0336 0.0329 0.9368 0.8829 0.8685 0.9265 0.9343 0.9066 0.9371 1.2255 0.4475 0.9112 0.9586 0.3426 0.9021 0.9324 0.9302 0.8707 0.9361 0.9301 0.9054 0.9327 0.9322 0.9032 0.8970 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 13 4 20 5 6 5 13 5 14 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 17 -311.886831743914 0.55716 -0.71961 -0.16245 1.82918 -1.94335 -0.11418 0.23526 -0.40382 -0.16856 0.26046 0.66203