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:-1.9967,.5326,.12;-2.1738,.7239,1.182;-1.9467,-.9944,-.1715;-2.675,-1.5847,.3872;-.5124,-1.1542,.286;.613,-1.1332,-.5004;1.9085,-.6554,.0665;2.0121,-.9519,1.1156;2.7662,-1.044,-.4895;1.8883,.9087,-.0404;2.0056,1.1978,-1.0915;2.7375,1.3302,.504;.5536,1.4815,.4929;-.5576,.8511,-.2691;.5321,-1.3036,-1.5736;-2.057,-1.2006,-1.2404;.4348,1.3486,1.573;-.4278,.9137,-1.3525;-2.7258,1.0916,-.4758;.5352,2.5655,.2912;-.3635,-1.1039,1.366; 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_105 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 385.0102481506 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 1.950e-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 0.047 sec Total time needed 0.080 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:-1.9967,.5326,.12;-2.1738,.7239,1.182;-1.9467,-.9944,-.1715;-2.675,-1.5847,.3872;-.5124,-1.1542,.286;.613,-1.1332,-.5004;1.9085,-.6554,.0665;2.0121,-.9519,1.1156;2.7662,-1.044,-.4895;1.8883,.9087,-.0404;2.0056,1.1978,-1.0915;2.7375,1.3302,.504;.5536,1.4815,.4929;-.5576,.8511,-.2691;.5321,-1.3036,-1.5736;-2.057,-1.2006,-1.2404;.4348,1.3486,1.573;-.4278,.9137,-1.3525;-2.7258,1.0916,-.4758;.5352,2.5655,.2912;-.3635,-1.1039,1.366; 1 1 DSD-PBEP86/2013 cc-pVTZ EnGrad RIJCOSX verytightscf cc-pVTZ/C def2/J soscf maxcore 4000 %pal nprocs 128 0.56296 -0.79589 -0.23294 1.85581 -1.64330 0.21250 0.18322 -0.36420 -0.18098 0.36355 0.92408 0.56296 -0.79077 -0.22781 1.85581 -1.65400 0.20181 0.18322 -0.35698 -0.17376 0.35045 0.89077 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 0.096378 -0.000856 0.099441 -0.002360 0.118143 0.155703 0.080119 -0.000744 0.003433 0.098302 -0.008712 -0.002201 0.065069 0.269533 -0.000288 -0.001662 -0.001806 0.005693 0.000119 0.021588 0.005106 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 0.097537 -0.001113 0.100857 -0.002466 0.120597 0.155422 0.081628 -0.001049 0.003319 0.099378 -0.009055 -0.002363 0.066697 0.263868 -0.000675 -0.001995 -0.002114 0.005085 0.000026 0.021555 0.004860 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 6.1970 0.8397 6.2050 0.8248 6.0967 6.0801 6.2247 0.8453 0.8270 6.2299 0.8529 0.8280 6.2112 6.0329 0.7795 0.8420 0.8438 0.7949 0.8256 0.8124 0.8063 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 -0.1970 0.1603 -0.2050 0.1752 -0.0967 -0.0801 -0.2247 0.1547 0.1730 -0.2299 0.1471 0.1720 -0.2112 -0.0329 0.2205 0.1580 0.1562 0.2051 0.1744 0.1876 0.1937 3.8042 0.9833 3.8271 0.9757 3.7378 3.7199 3.8574 0.9820 0.9764 3.8291 0.9801 0.9729 3.8311 3.5881 0.9594 0.9845 0.9816 0.9700 0.9740 0.9675 0.9759 3.8042 0.9833 3.8271 0.9757 3.7378 3.7199 3.8574 0.9820 0.9764 3.8291 0.9801 0.9729 3.8311 3.5881 0.9594 0.9845 0.9816 0.9700 0.9740 0.9675 0.9759 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9719 0.9179 0.9194 0.9582 0.9682 0.9313 0.9739 1.4209 0.3896 0.9476 0.9812 0.2952 0.9329 0.9700 0.9673 0.9071 0.9698 0.9648 0.9309 0.9767 0.9642 0.9288 0.9324 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 6.1980 0.8393 6.2060 0.8243 6.0926 6.0804 6.2249 0.8449 0.8265 6.2309 0.8525 0.8275 6.2114 6.0383 0.7795 0.8417 0.8435 0.7948 0.8250 0.8119 0.8062 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 -0.1980 0.1607 -0.2060 0.1757 -0.0926 -0.0804 -0.2249 0.1551 0.1735 -0.2309 0.1475 0.1725 -0.2114 -0.0383 0.2205 0.1583 0.1565 0.2052 0.1750 0.1881 0.1938 3.8621 0.9884 3.8839 0.9805 3.7953 3.7790 3.9146 0.9874 0.9811 3.8881 0.9856 0.9779 3.8899 3.6538 0.9641 0.9897 0.9869 0.9745 0.9789 0.9721 0.9808 3.6746 0.9553 3.6979 0.9484 3.5671 3.5507 3.7282 0.9536 0.9483 3.6961 0.9514 0.9451 3.7020 3.4281 0.9318 0.9565 0.9532 0.9409 0.9459 0.9374 0.9470 0.1875 0.0330 0.1860 0.0320 0.2283 0.2284 0.1865 0.0337 0.0328 0.1920 0.0342 0.0328 0.1879 0.2256 0.0323 0.0332 0.0337 0.0336 0.0329 0.0348 0.0338 0.9460 0.8812 0.8845 0.9329 0.9432 0.8961 0.9479 1.3495 0.3610 0.9217 0.9463 0.2701 0.9082 0.9438 0.9417 0.8709 0.9432 0.9392 0.8950 0.9416 0.9381 0.9030 0.9062 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 -0.196975 0.160278 -0.205012 0.175175 -0.096673 -0.080146 -0.224748 0.154667 0.172972 -0.229931 0.147084 0.171962 -0.211247 -0.032878 0.220503 0.157958 0.156169 0.205142 0.174436 0.187569 0.193696 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 -0.198018 0.160688 -0.206020 0.175742 -0.092613 -0.080369 -0.224942 0.155089 0.173528 -0.230901 0.147469 0.172531 -0.211425 -0.038304 0.220488 0.158325 0.156548 0.205180 0.175024 0.188145 0.193838 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:-1.9967,.5326,.12;-2.1738,.7239,1.182;-1.9467,-.9944,-.1715;-2.675,-1.5847,.3872;-.5124,-1.1542,.286;.613,-1.1332,-.5004;1.9085,-.6554,.0665;2.0121,-.9519,1.1156;2.7662,-1.044,-.4895;1.8883,.9087,-.0404;2.0056,1.1978,-1.0915;2.7375,1.3302,.504;.5536,1.4815,.4929;-.5576,.8511,-.2691;.5321,-1.3036,-1.5736;-2.057,-1.2006,-1.2404;.4348,1.3486,1.573;-.4278,.9137,-1.3525;-2.7258,1.0916,-.4758;.5352,2.5655,.2912;-.3635,-1.1039,1.366; -311.17553857 385.01024815 -696.18578672 -1170.26454115 474.07875442 -620.91157518 309.73603660 2.00464751 30.000031819277 30.000031819277 60.000063638554 -12.759302789353 -0.947501947040 -13.706804736393 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 -303.0206 -301.6468 -301.5415 -300.6684 -300.4864 -300.4821 -300.1892 -300.1547 -34.0923 -31.6011 -30.9747 -28.2326 -27.4910 -24.6320 -24.5331 -24.0818 -21.1849 -21.1560 -20.6397 -19.5557 -19.1957 -18.8746 -18.6051 -17.6468 -17.3836 -16.9398 -16.6546 -16.5069 -16.1242 -14.2057 -4.1573 -2.6218 -1.3794 -1.0847 -0.7757 -0.2017 0.4049 0.5041 0.5688 0.6452 0.9831 1.3164 1.3756 1.8574 2.1115 2.4855 2.5476 3.4064 3.6994 3.8653 4.1304 4.3622 4.9067 5.0716 5.3406 5.4724 5.6688 6.2461 6.5650 7.0661 7.5546 7.6116 7.8613 9.0172 9.2161 9.4419 9.9541 10.0621 10.2324 10.4042 10.4998 10.5281 10.9131 11.0655 11.1294 11.3257 11.5011 11.6702 11.6914 11.9377 12.0860 12.2335 12.5816 12.6619 12.8925 13.5107 13.7912 13.9363 14.8237 15.8186 16.1354 17.1407 17.2789 18.0648 18.8197 18.9521 19.1537 19.6213 19.9636 20.6306 20.8754 21.7252 22.4578 22.6304 23.1323 23.2950 23.8980 24.3051 24.5051 24.8631 25.0789 25.4727 25.7291 26.0700 26.5062 26.7769 27.0238 27.3640 27.7951 27.9387 28.1613 28.5237 28.8426 28.9279 29.2793 29.4263 29.7916 29.9882 30.1052 30.6474 30.7471 30.8727 31.5638 31.6349 31.8507 32.2943 32.5837 32.9861 33.0810 33.6689 33.7439 34.1184 34.4371 34.9994 35.3212 35.3794 35.9053 36.0733 36.5071 36.8846 37.1842 37.3764 38.0881 38.1958 38.6287 38.8197 39.2539 39.5879 39.7392 39.7804 40.5988 40.9016 41.3540 41.4826 42.4019 43.0364 43.4120 44.1820 45.0489 45.4677 45.9165 46.5353 46.9719 48.3572 50.6270 51.2377 54.3160 55.9370 58.6231 60.1138 62.4823 63.2666 63.7875 64.3910 64.7382 65.2190 65.4672 66.0973 66.4700 67.1305 67.8132 68.2333 68.3701 68.5178 68.8560 69.1926 69.5693 70.2704 70.4043 70.5560 71.0946 71.2888 71.8194 71.9274 72.2321 72.9673 73.0014 73.3459 73.7027 74.4487 74.6933 74.9935 75.4271 76.0063 76.2268 76.5076 77.0145 77.2702 77.8698 78.1541 78.5267 78.7207 79.0059 79.7449 79.8360 80.2582 80.7843 81.1612 81.3651 81.6936 81.9686 82.1266 82.4087 82.9426 83.6732 84.0300 84.1417 84.5082 84.5985 85.0880 85.3527 85.5160 85.8098 86.0771 86.3217 86.5315 86.7015 87.1356 87.3029 87.6435 88.0298 88.2612 88.8377 89.0763 89.5632 89.7989 90.1241 90.2986 90.9557 91.2965 91.8011 91.8799 92.1227 92.2033 92.5022 93.2914 93.6746 93.9236 94.1521 94.7290 95.5706 95.7293 95.9193 96.5966 97.0704 97.1948 97.9622 98.1917 98.8377 99.4005 99.6946 100.0741 100.7384 100.8283 100.9330 100.9554 101.3353 101.8238 101.9889 102.4427 102.5587 102.9620 103.2568 103.4568 104.1336 104.3157 104.6090 105.0272 105.6044 106.0033 106.1136 106.1186 106.7309 107.0103 107.1886 107.6021 107.7801 108.4929 108.7989 109.1001 109.3999 109.7172 109.8886 110.1331 110.3096 110.5743 110.7574 111.1984 111.6274 112.1693 112.4238 112.6755 113.3364 113.6279 114.2335 114.5632 114.6092 114.9135 115.3292 115.3527 115.8193 116.0319 116.2640 116.6183 117.1715 117.7390 118.0213 118.0922 118.6306 119.1948 119.4670 119.7155 120.5534 120.8177 121.0603 121.7988 122.5927 123.1883 123.3047 123.4783 124.5632 124.6015 125.7265 125.8941 126.1551 127.0629 127.7211 128.1831 129.1008 129.3897 130.8450 131.0393 131.6359 132.2691 132.4404 133.1502 134.1260 134.2282 134.7394 135.0393 135.5662 136.2108 136.3645 136.6230 137.4185 138.1137 138.3522 138.8804 139.1494 140.1285 140.7333 141.5001 142.0863 142.4265 143.8898 144.3703 145.2766 145.7543 146.6303 146.8906 147.1380 147.8072 148.1424 149.3197 149.5446 149.9977 150.1676 150.7816 151.1121 151.7749 152.4231 153.1349 154.8136 156.6550 157.5724 158.2765 159.1808 162.7942 163.4126 165.0176 165.6642 166.2216 166.5971 168.0472 309.5156 314.1867 336.8152 341.8291 355.4006 362.7768 366.6130 372.9522 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 -0.223260 0.170498 -0.236050 0.185399 -0.070723 -0.078079 -0.252916 0.166150 0.184527 -0.251896 0.160882 0.183951 -0.237032 -0.055075 0.225130 0.168745 0.167138 0.207169 0.184726 0.200601 0.200114 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 0.093267 0.000692 0.097883 -0.000234 0.126845 0.153372 0.079613 0.001467 0.006891 0.097157 -0.005789 0.000211 0.063537 0.245069 0.000399 0.000409 -0.000219 0.003442 0.002541 0.025994 0.007453 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 6.2233 0.8295 6.2361 0.8146 6.0707 6.0781 6.2529 0.8339 0.8155 6.2519 0.8391 0.8160 6.2370 6.0551 0.7749 0.8313 0.8329 0.7928 0.8153 0.7994 0.7999 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 -0.2233 0.1705 -0.2361 0.1854 -0.0707 -0.0781 -0.2529 0.1661 0.1845 -0.2519 0.1609 0.1840 -0.2370 -0.0551 0.2251 0.1687 0.1671 0.2072 0.1847 0.2006 0.2001 3.8686 0.9848 3.8874 0.9759 3.8059 3.7997 3.9229 0.9836 0.9758 3.8925 0.9810 0.9717 3.9016 3.7227 0.9601 0.9859 0.9830 0.9731 0.9742 0.9664 0.9768 3.6823 0.9520 3.7024 0.9441 3.5819 3.5754 3.7378 0.9501 0.9434 3.7019 0.9471 0.9391 3.7153 3.5023 0.9280 0.9529 0.9496 0.9398 0.9416 0.9320 0.9433 0.1864 0.0328 0.1851 0.0318 0.2240 0.2243 0.1850 0.0334 0.0324 0.1907 0.0339 0.0326 0.1862 0.2204 0.0321 0.0330 0.0334 0.0333 0.0327 0.0344 0.0335 0.9371 0.8780 0.8947 0.9219 0.9329 0.9022 0.9381 1.3235 0.3747 0.9117 0.9608 0.2767 0.8997 0.9339 0.9292 0.8679 0.9341 0.9276 0.8966 0.9633 0.9281 0.8869 0.8984 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 -311.879321784867 0.56296 -0.75258 -0.18962 1.85581 -1.69647 0.15934 0.18322 -0.33109 -0.14787 0.28846 0.73321