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:-2.0013,.7278,.0795;-2.2018,.8714,1.145;-1.758,-.9318,-.1449;-2.6188,-1.358,.3753;-.4288,-1.36,.4077;.6969,-1.2847,-.3648;2.0084,-.6872,.0697;2.2218,-.8789,1.1268;2.8592,-1.0227,-.5275;1.8008,.8955,-.1444;1.8596,1.1323,-1.2119;2.6143,1.4246,.3561;.4243,1.2681,.4416;-.7461,1.3195,-.3724;.5306,-1.2101,-1.444;-1.8492,-1.1265,-1.2156;.0845,.2209,.7973;-.6095,1.3582,-1.4574;-2.8697,.9906,-.5254;.3716,1.7457,1.4293;-.3474,-1.5178,1.4852; 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 0.700000 ScalDFX 0.300000 ScalDFC 0.430000 ScalLDAC 0.430000 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_27 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 381.1645124558 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 2.089e-04 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.048 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:-2.0013,.7278,.0795;-2.2018,.8714,1.145;-1.758,-.9318,-.1449;-2.6188,-1.358,.3753;-.4288,-1.36,.4077;.6969,-1.2847,-.3648;2.0084,-.6872,.0697;2.2218,-.8789,1.1268;2.8592,-1.0227,-.5275;1.8008,.8955,-.1444;1.8596,1.1323,-1.2119;2.6143,1.4246,.3561;.4243,1.2681,.4416;-.7461,1.3195,-.3724;.5306,-1.2101,-1.444;-1.8492,-1.1265,-1.2156;.0845,.2209,.7973;-.6095,1.3582,-1.4574;-2.8697,.9906,-.5254;.3716,1.7457,1.4293;-.3474,-1.5178,1.4852; 1 1 DSD-PBEP86 cc-pVTZ EnGrad D3BJ RIJCOSX verytightscf cc-pVTZ/C def2/J soscf maxcore 4000 %pal nprocs 8 0.04235 -0.63436 -0.59200 0.59061 0.23095 0.82156 0.31273 -0.41029 -0.09756 1.01733 2.58584 0.04235 -0.63012 -0.58777 0.59061 0.20837 0.79898 0.31273 -0.39434 -0.08161 0.99524 2.52969 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 0.116919 0.003423 0.136400 0.003358 0.034366 0.106166 0.088629 -0.005891 -0.004172 0.112851 -0.012741 -0.003746 0.089930 0.310332 -0.013341 -0.005569 0.006328 0.016605 0.004014 0.027498 -0.011362 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 0.118659 0.003281 0.137344 0.003313 0.037351 0.105625 0.089869 -0.006298 -0.004435 0.113881 -0.013099 -0.003953 0.092533 0.303407 -0.013949 -0.005918 0.006525 0.015719 0.003954 0.027680 -0.011490 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 6.2372 0.8241 6.2445 0.8160 6.1476 6.1084 6.2132 0.8475 0.8300 6.2462 0.8462 0.8268 6.1888 5.8999 0.8318 0.8271 0.8657 0.7916 0.8113 0.7853 0.8111 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 -0.2372 0.1759 -0.2445 0.1840 -0.1476 -0.1084 -0.2132 0.1525 0.1700 -0.2462 0.1538 0.1732 -0.1888 0.1001 0.1682 0.1729 0.1343 0.2084 0.1887 0.2147 0.1889 3.8151 0.9766 3.8776 0.9694 3.7389 3.7662 3.8364 0.9832 0.9738 3.8555 0.9819 0.9763 3.7464 3.5083 0.9770 0.9746 1.0644 0.9646 0.9715 0.9729 0.9781 3.8151 0.9766 3.8776 0.9694 3.7389 3.7662 3.8364 0.9832 0.9738 3.8555 0.9819 0.9763 3.7464 3.5083 0.9770 0.9746 1.0644 0.9646 0.9715 0.9729 0.9781 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9560 0.7930 1.0781 0.9573 0.9552 1.0150 0.9625 1.6410 0.1409 0.9288 0.9784 0.9593 0.9668 0.9682 0.8995 0.9736 0.9640 0.9544 1.1685 0.7171 0.9050 0.9393 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 16 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 6.2356 0.8237 6.2452 0.8155 6.1441 6.1089 6.2138 0.8472 0.8296 6.2469 0.8459 0.8265 6.1849 5.9080 0.8320 0.8269 0.8665 0.7923 0.8109 0.7848 0.8109 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 -0.2356 0.1763 -0.2452 0.1845 -0.1441 -0.1089 -0.2138 0.1528 0.1704 -0.2469 0.1541 0.1735 -0.1849 0.0920 0.1680 0.1731 0.1335 0.2077 0.1891 0.2152 0.1891 3.8756 0.9814 3.9341 0.9742 3.8017 3.8221 3.8924 0.9887 0.9790 3.9126 0.9875 0.9814 3.8074 3.5689 0.9832 0.9799 1.0708 0.9699 0.9760 0.9766 0.9830 3.6777 0.9483 3.7342 0.9408 3.5647 3.5856 3.7042 0.9547 0.9460 3.7209 0.9532 0.9482 3.6020 3.3648 0.9472 0.9462 1.0183 0.9371 0.9437 0.9426 0.9486 0.1979 0.0331 0.1999 0.0334 0.2370 0.2365 0.1883 0.0340 0.0330 0.1916 0.0343 0.0332 0.2053 0.2041 0.0360 0.0338 0.0524 0.0328 0.0323 0.0341 0.0344 0.9302 0.7543 1.0381 0.9320 0.9293 0.9779 0.9363 1.5455 0.1363 0.9029 0.9421 0.9324 0.9405 0.9426 0.8621 0.9470 0.9383 0.9183 1.1211 0.6893 0.8797 0.9143 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 16 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 -0.237156 0.175906 -0.244523 0.183989 -0.147608 -0.108395 -0.213172 0.152536 0.170049 -0.246197 0.153847 0.173203 -0.188767 0.100126 0.168226 0.172927 0.134319 0.208371 0.188704 0.214733 0.188882 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 -0.235592 0.176283 -0.245207 0.184521 -0.144060 -0.108917 -0.213755 0.152793 0.170403 -0.246862 0.154106 0.173519 -0.184867 0.091986 0.167955 0.173094 0.133471 0.207736 0.189096 0.215242 0.189056 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:-2.0013,.7278,.0795;-2.2018,.8714,1.145;-1.758,-.9318,-.1449;-2.6188,-1.358,.3753;-.4288,-1.36,.4077;.6969,-1.2847,-.3648;2.0084,-.6872,.0697;2.2218,-.8789,1.1268;2.8592,-1.0227,-.5275;1.8008,.8955,-.1444;1.8596,1.1323,-1.2119;2.6143,1.4246,.3561;.4243,1.2681,.4416;-.7461,1.3195,-.3724;.5306,-1.2101,-1.444;-1.8492,-1.1265,-1.2156;.0845,.2209,.7973;-.6095,1.3582,-1.4574;-2.8697,.9906,-.5254;.3716,1.7457,1.4293;-.3474,-1.5178,1.4852; -311.06774001 381.16451246 -692.23225247 -1162.51322241 470.28096994 -620.74689041 309.67915040 2.00448396 29.999924055306 29.999924055306 59.999848110612 -13.658493343249 -0.924569662033 -14.583063005282 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 -302.6877 -300.3690 -300.3107 -300.1198 -299.9880 -299.6514 -299.5436 -299.3805 -33.7495 -31.3245 -30.8400 -28.0687 -27.4086 -24.7573 -24.5817 -23.3567 -21.2091 -20.9160 -20.7504 -19.5188 -18.9659 -18.9117 -17.7801 -17.6262 -17.3852 -17.0729 -16.7770 -16.3287 -15.5974 -12.8415 -5.8929 -2.4239 -1.4328 -1.1396 -0.8277 -0.1585 0.0416 0.2829 0.3507 0.4543 0.9893 1.1093 1.6327 1.6770 1.8303 2.5147 3.1482 3.4206 3.7309 3.9200 4.2708 4.4660 4.8884 5.0626 5.2202 5.4632 5.8439 6.0220 6.1568 7.1169 7.3099 7.4931 7.8238 7.9044 8.5024 8.8242 9.2548 9.6063 9.9053 10.1492 10.4247 10.6581 10.7946 10.9156 11.0025 11.1056 11.1906 11.3522 11.6050 11.6909 12.1086 12.3863 12.4233 12.7452 13.3370 13.4616 13.8944 14.3228 14.9879 15.5452 15.9976 16.5394 16.9354 17.6515 17.8886 18.1343 18.2474 19.3511 19.5530 19.8772 20.5324 20.9649 22.0201 22.1282 22.7803 23.0507 23.5854 23.7905 24.2792 24.3380 24.6451 25.2611 25.4211 25.7470 26.0677 26.5155 26.9269 27.1975 27.4470 27.4921 27.9371 28.2531 28.2865 28.8127 28.9536 29.3672 29.6222 29.7906 29.9066 30.3267 30.5327 30.9211 31.1955 31.6974 32.0649 32.3954 32.6653 32.9130 33.0693 33.3843 33.6422 34.0980 34.2323 34.5614 34.6948 35.1549 35.7437 36.0785 36.5234 36.8960 37.1565 37.5386 37.6509 37.8858 38.1524 38.4784 38.8248 39.0613 39.6561 40.4671 41.1652 41.2419 42.1167 42.3096 42.4678 42.7831 42.9513 43.8177 44.6253 44.7378 45.9246 46.2225 47.2971 48.5784 49.3240 51.2784 53.1695 57.8880 58.7206 60.4238 61.4033 62.0877 62.6701 63.2595 64.1518 64.3697 64.7246 65.0745 65.5391 65.9661 66.2248 66.7623 67.3054 67.4875 68.1732 69.0535 69.3710 70.0337 70.2462 70.8458 71.4909 71.5509 71.8483 72.3417 72.3928 72.5197 72.8799 73.2877 73.4390 74.2277 74.5619 74.8559 75.1162 75.2574 75.8169 76.0637 76.2958 76.6213 77.1753 77.5818 78.1407 78.4808 78.7724 78.9572 79.0749 79.3450 79.7680 80.3676 80.5372 81.5340 81.9884 82.0824 82.6068 82.8647 83.0939 83.1562 83.4506 83.6763 84.1058 84.3651 84.6861 84.7831 85.1272 85.3182 85.7140 86.1840 86.3903 86.6686 86.9914 87.1917 87.4317 87.6631 87.9370 88.2670 88.7148 89.3049 89.5151 89.7497 89.9035 90.1717 90.6178 91.0589 91.6813 92.0351 92.1423 92.6658 93.2247 93.6703 94.0623 94.2296 94.7711 95.4261 95.8033 95.9729 96.1800 96.4017 96.8366 97.3551 97.6274 98.2163 98.9545 99.0328 99.3624 99.8094 99.9558 100.4196 100.5560 100.9760 101.4934 101.9954 102.1991 102.5834 103.0767 103.1578 103.4965 103.8992 104.3653 104.4942 104.7622 105.0610 105.7213 106.2763 106.5143 106.8375 107.0885 107.4966 107.6653 107.9912 108.1826 108.6726 108.8056 109.1474 109.3467 109.9211 110.1462 110.2182 110.6984 110.8664 111.2021 111.4695 111.8462 112.0465 112.6969 113.1288 113.3887 113.9450 114.3230 114.6446 115.1898 115.4643 115.6441 116.1243 116.2799 116.7546 116.8761 117.5432 117.8261 118.3561 118.4967 118.9079 119.3662 119.9826 120.1448 120.8693 121.1308 121.7170 122.2729 122.7100 122.8168 123.5587 123.7784 124.1494 124.5433 125.2057 126.4991 126.7676 127.2387 128.1081 128.6474 129.2548 129.6920 131.1475 131.8332 131.9020 132.1418 132.6582 133.0176 134.1378 134.3232 135.0907 135.1087 135.3435 136.2267 136.3264 136.6801 136.7461 137.5222 138.7053 139.5273 140.1958 140.8007 141.9002 142.4120 142.8822 143.9441 144.0503 144.1700 145.2718 145.7113 146.2399 147.2385 147.6320 147.7532 147.9700 148.7377 149.3341 149.8949 150.2228 151.1751 151.6185 152.1075 153.7792 154.8610 155.7657 157.0343 157.7853 160.3781 161.7869 162.9900 164.6825 165.0096 166.4970 167.3287 170.2251 301.6466 314.1899 336.2461 341.6645 351.1511 353.0521 372.1913 372.8723 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 -0.249234 0.185033 -0.271623 0.194841 -0.127843 -0.092832 -0.242449 0.162992 0.179726 -0.268983 0.166017 0.182679 -0.180739 0.054868 0.172671 0.181703 0.131693 0.205223 0.197859 0.222150 0.196248 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 0.117307 0.005264 0.135908 0.006446 0.044666 0.111861 0.086824 -0.004182 -0.002076 0.112511 -0.009535 -0.001548 0.095914 0.265313 -0.011157 -0.003800 0.009581 0.010466 0.006733 0.032266 -0.008763 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 6.2492 0.8150 6.2716 0.8052 6.1278 6.0928 6.2424 0.8370 0.8203 6.2690 0.8340 0.8173 6.1807 5.9451 0.8273 0.8183 0.8683 0.7948 0.8021 0.7779 0.8038 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 -0.2492 0.1850 -0.2716 0.1948 -0.1278 -0.0928 -0.2424 0.1630 0.1797 -0.2690 0.1660 0.1827 -0.1807 0.0549 0.1727 0.1817 0.1317 0.2052 0.1979 0.2221 0.1962 3.8823 0.9771 3.9380 0.9692 3.8184 3.8358 3.8966 0.9848 0.9740 3.9177 0.9836 0.9767 3.8263 3.6674 0.9801 0.9769 1.0732 0.9694 0.9705 0.9709 0.9783 3.6881 0.9444 3.7404 0.9364 3.5886 3.6061 3.7090 0.9511 0.9413 3.7268 0.9496 0.9438 3.6258 3.4779 0.9443 0.9434 1.0227 0.9371 0.9385 0.9376 0.9442 0.1942 0.0327 0.1976 0.0327 0.2298 0.2297 0.1875 0.0337 0.0328 0.1909 0.0340 0.0330 0.2006 0.1895 0.0358 0.0335 0.0505 0.0323 0.0320 0.0333 0.0342 0.9218 0.7352 1.0645 0.9224 0.9170 0.9926 0.9279 1.5129 0.1522 0.8922 0.9502 0.9220 0.9318 0.9331 0.8596 0.9377 0.9285 0.9232 1.1585 0.6555 0.8684 0.9093 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 16 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 -0.012070585 -311.782117002319 0.04235 -0.56715 -0.52479 0.59061 0.05651 0.64712 0.31273 -0.34310 -0.03037 0.83372 2.11916