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:-1.9949,.6139,.0815;-2.1729,.778,1.1508;-1.8062,-.9526,-.1718;-2.6437,-1.4633,.3126;-.4289,-1.3269,.3614;.6587,-1.2504,-.4275;1.9572,-.7028,.0715;2.1347,-.9418,1.1251;2.8239,-1.0342,-.5106;1.8156,.843,-.1092;1.8537,1.101,-1.1736;2.6412,1.3677,.3798;.4681,1.3965,.5071;-.7073,1.2055,-.3264;.5226,-1.2418,-1.5117;-1.8637,-1.1464,-1.2475;.3122,1.0396,1.5275;-.6178,1.5425,-1.3642;-2.8351,.9894,-.5102;.6148,2.4971,.5398;-.3147,-1.3802,1.4448; 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_69 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 379.8504475997 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 2.023e-04 Time for diagonalization 0.037 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 0.087 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:-1.9949,.6139,.0815;-2.1729,.778,1.1508;-1.8062,-.9526,-.1718;-2.6437,-1.4633,.3126;-.4289,-1.3269,.3614;.6587,-1.2504,-.4275;1.9572,-.7028,.0715;2.1347,-.9418,1.1251;2.8239,-1.0342,-.5106;1.8156,.843,-.1092;1.8537,1.101,-1.1736;2.6412,1.3677,.3798;.4681,1.3965,.5071;-.7073,1.2055,-.3264;.5226,-1.2418,-1.5117;-1.8637,-1.1464,-1.2475;.3122,1.0396,1.5275;-.6178,1.5425,-1.3642;-2.8351,.9894,-.5102;.6148,2.4971,.5398;-.3147,-1.3802,1.4448; 1 1 DSD-PBEP86/2013 cc-pVTZ EnGrad D3BJ RIJCOSX verytightscf cc-pVTZ/C def2/J soscf maxcore 4000 %pal nprocs 128 0.42650 -1.04986 -0.62336 1.97302 -0.61818 1.35485 0.15210 -0.33079 -0.17869 1.50204 3.81787 0.42650 -1.04041 -0.61391 1.97302 -0.63386 1.33917 0.15210 -0.32181 -0.16970 1.48292 3.76928 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 0.100679 0.010425 0.104476 -0.000741 0.061223 0.048304 0.070086 -0.004078 0.000294 0.113858 -0.011585 -0.002620 0.076983 0.394896 -0.018599 -0.002365 0.004285 0.025417 0.007637 0.041394 -0.019970 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 0.102058 0.010231 0.106042 -0.000923 0.062466 0.049377 0.071876 -0.004540 0.000076 0.115157 -0.011996 -0.002877 0.079144 0.388687 -0.019139 -0.002806 0.003968 0.024642 0.007481 0.041458 -0.020382 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 6.2106 0.8250 6.2143 0.8263 6.1662 6.1731 6.2032 0.8475 0.8332 6.2262 0.8545 0.8294 6.2221 5.8794 0.8187 0.8392 0.8362 0.7601 0.8189 0.8001 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 -0.2106 0.1750 -0.2143 0.1737 -0.1662 -0.1731 -0.2032 0.1525 0.1668 -0.2262 0.1455 0.1706 -0.2221 0.1206 0.1813 0.1608 0.1638 0.2399 0.1811 0.1999 0.1841 3.7888 0.9763 3.8586 0.9727 3.7558 3.7743 3.8400 0.9843 0.9769 3.8184 0.9817 0.9726 3.8432 3.3451 0.9737 0.9800 0.9852 0.9496 0.9760 0.9673 0.9782 3.7888 0.9763 3.8586 0.9727 3.7558 3.7743 3.8400 0.9843 0.9769 3.8184 0.9817 0.9726 3.8432 3.3451 0.9737 0.9800 0.9852 0.9496 0.9760 0.9673 0.9782 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9517 0.8635 1.0019 0.9572 0.9632 0.9553 0.9685 1.7335 0.9486 0.9605 0.9487 0.9704 0.9681 0.9141 0.9668 0.9622 0.8882 1.0570 0.9578 0.8951 0.9226 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 6.2099 0.8247 6.2148 0.8259 6.1646 6.1717 6.2033 0.8474 0.8328 6.2267 0.8543 0.8291 6.2205 5.8854 0.8189 0.8391 0.8360 0.7607 0.8187 0.7995 0.8160 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 -0.2099 0.1753 -0.2148 0.1741 -0.1646 -0.1717 -0.2033 0.1526 0.1672 -0.2267 0.1457 0.1709 -0.2205 0.1146 0.1811 0.1609 0.1640 0.2393 0.1813 0.2005 0.1840 3.8460 0.9811 3.9125 0.9777 3.8149 3.8326 3.8932 0.9898 0.9819 3.8746 0.9874 0.9777 3.9003 3.4072 0.9794 0.9854 0.9902 0.9540 0.9806 0.9716 0.9836 3.6638 0.9485 3.7269 0.9451 3.5875 3.6074 3.7148 0.9565 0.9490 3.6867 0.9534 0.9448 3.7146 3.2275 0.9450 0.9520 0.9572 0.9240 0.9486 0.9362 0.9500 0.1822 0.0327 0.1856 0.0325 0.2274 0.2252 0.1783 0.0333 0.0329 0.1879 0.0341 0.0329 0.1857 0.1798 0.0343 0.0334 0.0330 0.0300 0.0320 0.0354 0.0336 0.9263 0.8277 0.9679 0.9322 0.9380 0.9205 0.9426 1.6391 0.9234 0.9271 0.9230 0.9446 0.9426 0.8794 0.9406 0.9368 0.8526 1.0215 0.9321 0.8693 0.8991 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 -0.210592 0.174998 -0.214318 0.173699 -0.166157 -0.173069 -0.203224 0.152513 0.166813 -0.226174 0.145505 0.170610 -0.222143 0.120632 0.181332 0.160787 0.163829 0.239890 0.181066 0.199939 0.184066 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 -0.209893 0.175287 -0.214770 0.174066 -0.164574 -0.171702 -0.203325 0.152627 0.167171 -0.226697 0.145665 0.170895 -0.220451 0.114611 0.181107 0.160875 0.164026 0.239261 0.181328 0.200527 0.183968 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:-1.9949,.6139,.0815;-2.1729,.778,1.1508;-1.8062,-.9526,-.1718;-2.6437,-1.4633,.3126;-.4289,-1.3269,.3614;.6587,-1.2504,-.4275;1.9572,-.7028,.0715;2.1347,-.9418,1.1251;2.8239,-1.0342,-.5106;1.8156,.843,-.1092;1.8537,1.101,-1.1736;2.6412,1.3677,.3798;.4681,1.3965,.5071;-.7073,1.2055,-.3264;.5226,-1.2418,-1.5117;-1.8637,-1.1464,-1.2475;.3122,1.0396,1.5275;-.6178,1.5425,-1.3642;-2.8351,.9894,-.5102;.6148,2.4971,.5398;-.3147,-1.3802,1.4448; -311.13939676 379.85044760 -690.98984436 -1160.11117932 469.12133496 -620.86330675 309.72390999 2.00457016 29.999977621004 29.999977621004 59.999955242009 -14.119425883811 -0.942907730696 -15.062333614507 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 -303.1478 -299.9653 -299.9383 -299.5993 -299.3785 -299.0309 -298.8678 -298.6585 -33.3842 -31.0560 -30.9093 -27.9045 -27.3191 -24.6096 -24.3195 -23.0461 -21.4689 -20.9585 -20.1741 -19.2774 -18.8610 -18.6093 -18.4943 -17.5150 -17.3429 -16.7804 -16.6981 -16.1313 -15.7727 -12.7994 -6.1022 -2.1422 -1.6004 -1.1669 -0.9151 -0.2989 0.1413 0.2639 0.3744 0.5639 0.7931 1.1238 1.2284 1.7175 2.1361 2.3506 2.5123 3.2611 3.8378 3.9882 4.2640 4.5006 4.5984 5.0867 5.4904 5.5691 5.8587 6.1942 6.6909 6.9716 7.1882 7.7768 8.0238 8.1363 8.9020 9.2406 9.4007 9.5190 9.8860 10.2123 10.2579 10.4712 10.8269 10.9547 11.0158 11.1025 11.3729 11.4656 11.5975 11.6406 11.8021 12.3144 12.5466 12.7270 13.0517 13.4285 13.6257 14.2230 14.2789 14.8007 16.0788 16.5749 17.1108 17.6451 18.1414 18.4694 18.5997 18.7694 19.2727 19.8820 20.5850 21.0323 21.1931 22.1581 22.2312 22.6751 22.8705 23.7063 24.2508 24.5269 24.6830 25.2885 25.7212 25.8879 26.0750 26.5904 27.0837 27.2906 27.5434 27.6833 28.0768 28.2755 28.5931 28.7531 28.8569 29.0388 29.3576 29.6879 29.8931 30.1853 30.4176 30.9742 31.1333 31.3325 31.5062 31.9302 32.2483 32.8063 33.0465 33.4037 33.4789 33.7932 34.2990 34.4168 34.8602 35.0970 35.2219 35.6767 36.4099 36.6883 37.0038 37.3898 37.6306 37.9321 37.9836 38.7369 38.9040 39.1948 39.6742 39.8621 40.1360 40.8515 41.3630 41.6910 41.8022 42.5216 43.2177 43.5090 44.0741 44.7238 45.2154 46.1705 46.4398 48.7623 49.3112 50.4543 53.5236 57.6856 59.5049 60.1583 61.5143 62.9017 63.0690 63.2426 63.9241 64.1277 64.9454 65.4137 65.6038 65.9616 66.5569 66.7898 67.2093 67.6067 67.7593 68.6787 69.1783 69.2917 69.7039 70.2500 70.4534 71.0273 71.4188 71.8980 71.9502 72.6407 72.8721 73.2008 73.4660 74.0038 74.3166 74.6271 74.8884 75.4129 75.6539 75.8664 76.0553 76.4246 77.1507 77.3194 77.6958 78.2073 78.2895 78.9536 79.0986 79.6611 79.6938 80.2191 80.5880 80.8849 81.1852 81.7256 82.1868 82.4762 82.8831 83.1857 83.5831 84.0090 84.1598 84.2230 84.4566 84.6755 84.7906 85.1905 85.4968 86.0441 86.3221 86.7174 86.9144 87.2375 87.3868 87.6102 87.8235 87.9538 88.4261 88.8331 89.1292 89.4774 89.5572 89.9090 90.4217 90.7781 91.3328 91.7040 92.3840 93.0275 93.4399 93.5416 93.7420 94.3372 94.4920 94.9702 95.1324 95.5081 95.7439 96.2060 96.5992 96.9363 97.2102 98.2924 98.5720 99.0059 99.4846 99.8104 100.0719 100.3734 100.6665 101.0967 101.3932 101.6262 102.1703 102.3363 102.4809 102.9102 103.2279 103.3606 103.6357 104.0098 104.2019 104.7639 105.3753 105.5114 105.9313 106.3925 106.6313 106.9103 107.0674 107.8319 107.8510 108.0095 108.4677 109.0381 109.1939 109.2977 109.9095 110.0122 110.2731 110.7935 111.0133 111.3922 111.5581 112.1315 112.2549 112.5582 112.6643 113.3163 113.6270 114.0203 114.8308 115.1803 115.3854 115.6243 115.9093 116.1283 116.9017 117.0785 117.2358 117.4240 118.0982 118.7476 118.8093 119.2483 119.6551 119.9176 120.4555 120.9339 121.4817 122.1997 122.6490 123.5683 123.8617 124.0019 124.2449 124.9512 125.4841 126.0617 126.9995 127.4222 128.2308 128.4200 129.1991 129.7493 130.9505 131.3133 132.1487 132.5899 133.2277 133.3123 133.9008 134.6422 135.0461 135.3823 135.9691 136.3997 136.6188 137.1348 137.3682 137.7730 138.3589 139.9771 140.2218 140.6994 141.3130 142.1657 143.3654 143.7718 144.6558 145.2373 145.5234 146.2581 147.1645 147.6245 148.0480 148.5028 148.9899 149.0808 149.4926 149.9931 150.5138 151.1369 151.5340 152.8697 154.2618 155.4961 156.5605 157.4465 158.0391 162.8532 163.2904 164.3840 165.3082 166.2409 166.9865 167.8262 299.7970 308.1198 336.4733 342.2866 356.0295 357.1155 364.9055 379.1889 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 -0.228007 0.184227 -0.236104 0.182603 -0.150773 -0.157308 -0.232802 0.162416 0.177632 -0.244217 0.157548 0.180803 -0.232730 0.080583 0.183948 0.169546 0.172167 0.239622 0.189708 0.213002 0.188138 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 0.099632 0.012359 0.104431 0.000794 0.069088 0.051856 0.070587 -0.002528 0.003725 0.114625 -0.008762 -0.000629 0.077958 0.360336 -0.017463 -0.000768 0.005648 0.021246 0.009799 0.046881 -0.018815 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 6.2280 0.8158 6.2361 0.8174 6.1508 6.1573 6.2328 0.8376 0.8224 6.2442 0.8425 0.8192 6.2327 5.9194 0.8161 0.8305 0.8278 0.7604 0.8103 0.7870 0.8119 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 -0.2280 0.1842 -0.2361 0.1826 -0.1508 -0.1573 -0.2328 0.1624 0.1776 -0.2442 0.1575 0.1808 -0.2327 0.0806 0.1839 0.1695 0.1722 0.2396 0.1897 0.2130 0.1881 3.8565 0.9775 3.9115 0.9731 3.8304 3.8445 3.9022 0.9860 0.9771 3.8791 0.9833 0.9726 3.9125 3.5133 0.9773 0.9823 0.9872 0.9518 0.9762 0.9653 0.9803 3.6759 0.9451 3.7271 0.9408 3.6068 3.6230 3.7252 0.9529 0.9449 3.6929 0.9495 0.9399 3.7300 3.3432 0.9431 0.9492 0.9544 0.9221 0.9444 0.9307 0.9469 0.1806 0.0324 0.1844 0.0323 0.2235 0.2215 0.1770 0.0331 0.0323 0.1862 0.0338 0.0327 0.1825 0.1701 0.0342 0.0331 0.0328 0.0298 0.0318 0.0347 0.0334 0.9175 0.8198 0.9870 0.9222 0.9285 0.9205 0.9345 1.6202 0.9149 0.9352 0.9139 0.9363 0.9306 0.8797 0.9323 0.9265 0.8459 1.0565 0.9235 0.8505 0.8933 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 -0.014158356 -311.823893244391 0.42650 -0.97755 -0.55104 1.97302 -0.72539 1.24763 0.15210 -0.28936 -0.13726 1.37079 3.48428