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:-1.9934,.6036,.084;-2.1713,.7728,1.1524;-1.8153,-.9546,-.1721;-2.6466,-1.4741,.3135;-.4338,-1.3185,.3573;.6554,-1.2457,-.4323;1.9523,-.7006,.0719;2.1254,-.9427,1.1256;2.8196,-1.0345,-.5079;1.8191,.8463,-.106;1.859,1.1046,-1.1703;2.6482,1.3655,.383;.4745,1.4061,.5086;-.6981,1.1903,-.3245;.5239,-1.2518,-1.5168;-1.8728,-1.1494,-1.2478;.3219,1.0623,1.5341;-.6066,1.513,-1.3667;-2.829,.9914,-.5071;.6191,2.5067,.5261;-.3163,-1.3644,1.4409; 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_71 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 380.0202190103 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 2.025e-04 Time for diagonalization 0.022 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.043 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:-1.9934,.6036,.084;-2.1713,.7728,1.1524;-1.8153,-.9546,-.1721;-2.6466,-1.4741,.3135;-.4338,-1.3185,.3573;.6554,-1.2457,-.4323;1.9523,-.7006,.0719;2.1254,-.9427,1.1256;2.8196,-1.0345,-.5079;1.8191,.8463,-.106;1.859,1.1046,-1.1703;2.6482,1.3655,.383;.4745,1.4061,.5086;-.6981,1.1903,-.3245;.5239,-1.2518,-1.5168;-1.8728,-1.1494,-1.2478;.3219,1.0623,1.5341;-.6066,1.513,-1.3667;-2.829,.9914,-.5071;.6191,2.5067,.5261;-.3163,-1.3644,1.4409; 1 1 DSD-PBEP86 cc-pVTZ EnGrad RIJCOSX verytightscf cc-pVTZ/C def2/J soscf maxcore 4000 %pal nprocs 8 0.44462 -1.04971 -0.60509 1.96555 -0.64662 1.31893 0.14883 -0.32987 -0.18104 1.46236 3.71702 0.44462 -1.03869 -0.59407 1.96555 -0.66389 1.30166 0.14883 -0.32069 -0.17186 1.44110 3.66299 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 0.098387 0.009730 0.100502 -0.000734 0.065177 0.050554 0.069573 -0.003883 0.000504 0.112796 -0.011426 -0.002556 0.075659 0.397258 -0.018031 -0.002020 0.004105 0.025168 0.007806 0.040227 -0.018794 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 0.099505 0.009613 0.101958 -0.000833 0.066472 0.051704 0.071275 -0.004250 0.000398 0.113975 -0.011749 -0.002713 0.077610 0.390582 -0.018463 -0.002382 0.003875 0.024425 0.007733 0.040383 -0.019115 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 6.2097 0.8254 6.2137 0.8259 6.1668 6.1763 6.2054 0.8463 0.8323 6.2278 0.8540 0.8285 6.2242 5.8831 0.8137 0.8396 0.8349 0.7595 0.8191 0.7994 0.8143 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 -0.2097 0.1746 -0.2137 0.1741 -0.1668 -0.1763 -0.2054 0.1537 0.1677 -0.2278 0.1460 0.1715 -0.2242 0.1169 0.1863 0.1604 0.1651 0.2405 0.1809 0.2006 0.1857 3.7861 0.9763 3.8566 0.9726 3.7547 3.7707 3.8394 0.9837 0.9766 3.8176 0.9813 0.9722 3.8409 3.3407 0.9719 0.9803 0.9841 0.9491 0.9756 0.9669 0.9775 3.7861 0.9763 3.8566 0.9726 3.7547 3.7707 3.8394 0.9837 0.9766 3.8176 0.9813 0.9722 3.8409 3.3407 0.9719 0.9803 0.9841 0.9491 0.9756 0.9669 0.9775 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9537 0.8717 0.9912 0.9572 0.9642 0.9527 0.9696 1.7239 0.9487 0.9605 0.9472 0.9708 0.9685 0.9145 0.9669 0.9627 0.8898 1.0518 0.9583 0.8981 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 6.2096 0.8249 6.2146 0.8254 6.1651 6.1749 6.2059 0.8459 0.8317 6.2287 0.8537 0.8280 6.2230 5.8896 0.8137 0.8393 0.8345 0.7600 0.8186 0.7986 0.8142 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 -0.2096 0.1751 -0.2146 0.1746 -0.1651 -0.1749 -0.2059 0.1541 0.1683 -0.2287 0.1463 0.1720 -0.2230 0.1104 0.1863 0.1607 0.1655 0.2400 0.1814 0.2014 0.1858 3.8468 0.9810 3.9140 0.9775 3.8173 3.8330 3.8963 0.9891 0.9815 3.8776 0.9869 0.9773 3.9021 3.4066 0.9774 0.9856 0.9891 0.9534 0.9802 0.9711 0.9828 3.6583 0.9480 3.7221 0.9447 3.5819 3.5996 3.7107 0.9554 0.9483 3.6822 0.9524 0.9440 3.7089 3.2189 0.9428 0.9518 0.9557 0.9232 0.9477 0.9353 0.9487 0.1885 0.0330 0.1919 0.0328 0.2354 0.2334 0.1856 0.0337 0.0332 0.1954 0.0345 0.0333 0.1932 0.1877 0.0347 0.0338 0.0334 0.0302 0.0324 0.0358 0.0341 0.9279 0.8349 0.9563 0.9319 0.9388 0.9167 0.9432 1.6280 0.9230 0.9260 0.9211 0.9446 0.9427 0.8784 0.9402 0.9369 0.8529 1.0152 0.9322 0.8718 0.8989 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 -0.209697 0.174637 -0.213653 0.174061 -0.166752 -0.176325 -0.205441 0.153738 0.167737 -0.227835 0.145960 0.171479 -0.224246 0.116920 0.186341 0.160385 0.165058 0.240463 0.180908 0.200570 0.185693 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 -0.209596 0.175127 -0.214559 0.174640 -0.165115 -0.174856 -0.205911 0.154065 0.168331 -0.228746 0.146329 0.171987 -0.223033 0.110356 0.186292 0.160681 0.165466 0.240002 0.181389 0.201372 0.185781 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:-1.9934,.6036,.084;-2.1713,.7728,1.1524;-1.8153,-.9546,-.1721;-2.6466,-1.4741,.3135;-.4338,-1.3185,.3573;.6554,-1.2457,-.4323;1.9523,-.7006,.0719;2.1254,-.9427,1.1256;2.8196,-1.0345,-.5079;1.8191,.8463,-.106;1.859,1.1046,-1.1703;2.6482,1.3655,.383;.4745,1.4061,.5086;-.6981,1.1903,-.3245;.5239,-1.2518,-1.5168;-1.8728,-1.1494,-1.2478;.3219,1.0623,1.5341;-.6066,1.513,-1.3667;-2.829,.9914,-.5071;.6191,2.5067,.5261;-.3163,-1.3644,1.4409; -311.14928138 380.02021901 -691.16950039 -1160.43253533 469.26303494 -620.87131837 309.72203699 2.00460815 29.999978645109 29.999978645109 59.999957290219 -12.753433725589 -0.943160814871 -13.696594540460 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 -304.2683 -301.0584 -301.0308 -300.6676 -300.4784 -300.2099 -300.0299 -299.7757 -33.7048 -31.3684 -31.2380 -28.1834 -27.6042 -24.8445 -24.5728 -23.3147 -21.6517 -21.1665 -20.3793 -19.4822 -19.0565 -18.8402 -18.6690 -17.6917 -17.5273 -16.9556 -16.8620 -16.3119 -15.9558 -12.9666 -5.9355 -2.0472 -1.5036 -1.0763 -0.8195 -0.2029 0.2523 0.3628 0.4787 0.6592 0.8906 1.2356 1.3291 1.8237 2.2259 2.4561 2.6229 3.3751 3.9612 4.1161 4.3614 4.6182 4.6968 5.1968 5.5986 5.6787 5.9794 6.3238 6.8291 7.1213 7.2955 7.9207 8.1347 8.2991 9.0799 9.4106 9.5159 9.6632 10.0199 10.3382 10.4200 10.6427 10.9803 11.0820 11.1880 11.2217 11.5335 11.6160 11.7540 11.7913 11.9540 12.4555 12.6985 12.8708 13.2130 13.5908 13.7620 14.3815 14.4549 15.0093 16.2577 16.7397 17.2630 17.8433 18.3638 18.6625 18.7927 18.9438 19.4254 20.0647 20.7449 21.1814 21.3911 22.3417 22.4097 22.8186 23.0123 23.8901 24.4519 24.6935 24.8633 25.4754 25.9021 26.0581 26.2403 26.7615 27.2408 27.4953 27.7487 27.9124 28.3093 28.4567 28.7886 28.9314 29.0235 29.1737 29.5681 29.8462 30.0631 30.3723 30.6431 31.1521 31.3553 31.5089 31.7271 32.1091 32.4422 32.9958 33.2208 33.5930 33.6550 34.0314 34.4930 34.6045 35.0877 35.2538 35.4035 35.8488 36.5635 36.9308 37.2165 37.5723 37.8238 38.1172 38.2440 38.9431 39.1331 39.4048 39.8653 40.0550 40.3853 41.0107 41.6271 41.8303 42.0776 42.7896 43.4616 43.6714 44.3492 44.9398 45.4661 46.3744 46.6656 48.9844 49.5529 50.7059 53.7572 57.9153 59.9187 60.4372 61.7974 63.2428 63.4166 63.5803 64.2750 64.5131 65.3294 65.7059 65.9085 66.2576 66.8803 67.0959 67.5148 68.0830 68.1425 68.9868 69.4575 69.5739 70.0152 70.5106 70.7471 71.3084 71.7517 72.1797 72.2310 72.8582 73.2047 73.4759 73.7384 74.3467 74.5955 74.9083 75.2857 75.7242 75.9848 76.1484 76.4080 76.6964 77.3756 77.5833 78.0014 78.4888 78.5669 79.2444 79.3481 79.9502 79.9885 80.5031 80.8976 81.1932 81.4841 82.0069 82.4808 82.8329 83.1989 83.5121 83.9438 84.2991 84.5077 84.5399 84.7802 85.0077 85.1076 85.5517 85.8138 86.3932 86.6609 87.0286 87.2342 87.5503 87.7177 87.8909 88.0718 88.2650 88.7303 89.1190 89.5125 89.7080 89.9173 90.2993 90.7983 91.1967 91.6054 91.9975 92.7883 93.2554 93.7209 93.7899 94.0397 94.6177 94.7868 95.2506 95.4060 95.7740 96.0563 96.5617 96.9203 97.3231 97.5768 98.6885 98.8600 99.2902 99.8298 100.1259 100.4563 100.7624 100.9515 101.4444 101.7438 101.8906 102.5576 102.7015 102.8103 103.3274 103.5062 103.7186 103.9311 104.2939 104.5075 105.0860 105.6523 105.7869 106.2771 106.6711 106.9076 107.2160 107.4050 108.1356 108.1474 108.2662 108.7656 109.3502 109.4284 109.5880 110.2330 110.2831 110.5735 111.1185 111.2814 111.7003 111.8456 112.4097 112.6576 112.9014 113.0136 113.6595 113.9489 114.3975 115.1310 115.5029 115.7572 115.9806 116.2193 116.4523 117.2611 117.3845 117.5415 117.6906 118.4340 119.0641 119.1084 119.5982 119.9377 120.2482 120.7506 121.2296 121.8449 122.6841 122.9525 123.8644 124.1743 124.3450 124.5678 125.3839 125.7866 126.4402 127.3735 127.7972 128.5140 128.7038 129.5475 130.1118 131.3215 131.6696 132.4517 132.9168 133.5219 133.6338 134.2384 134.9038 135.3709 135.7920 136.3324 136.7303 136.9231 137.5522 137.7490 138.0935 138.7321 140.2925 140.5606 141.1309 141.6738 142.4581 143.7112 144.1271 145.0378 145.5738 145.9066 146.6083 147.5074 148.0224 148.3849 148.8914 149.3927 149.4653 149.9141 150.3797 150.8782 151.3795 151.9434 153.0268 154.6799 155.8861 156.8632 157.8703 158.3582 163.2456 163.6555 164.8033 165.6703 166.5627 167.2955 168.2054 300.4647 308.9112 337.2559 342.9946 357.1912 357.9111 365.3916 379.4820 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 -0.230963 0.185277 -0.238823 0.184223 -0.149166 -0.159218 -0.238495 0.165369 0.180432 -0.248718 0.159966 0.183273 -0.237478 0.071103 0.190111 0.170696 0.174691 0.240639 0.190826 0.215227 0.191027 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 0.096022 0.011921 0.099704 0.001111 0.074561 0.054919 0.069786 -0.001780 0.004720 0.113218 -0.008016 -0.000057 0.075677 0.358371 -0.016248 0.000002 0.005785 0.020625 0.010319 0.046349 -0.016988 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 6.2310 0.8147 6.2388 0.8158 6.1492 6.1592 6.2385 0.8346 0.8196 6.2487 0.8400 0.8167 6.2375 5.9289 0.8099 0.8293 0.8253 0.7594 0.8092 0.7848 0.8090 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 -0.2310 0.1853 -0.2388 0.1842 -0.1492 -0.1592 -0.2385 0.1654 0.1804 -0.2487 0.1600 0.1833 -0.2375 0.0711 0.1901 0.1707 0.1747 0.2406 0.1908 0.2152 0.1910 3.8581 0.9771 3.9130 0.9726 3.8338 3.8462 3.9063 0.9850 0.9762 3.8821 0.9824 0.9716 3.9149 3.5244 0.9751 0.9823 0.9859 0.9511 0.9754 0.9644 0.9792 3.6715 0.9444 3.7227 0.9401 3.6036 3.6178 3.7226 0.9516 0.9438 3.6890 0.9482 0.9386 3.7257 3.3490 0.9407 0.9488 0.9527 0.9212 0.9433 0.9295 0.9454 0.1866 0.0327 0.1904 0.0325 0.2302 0.2285 0.1837 0.0334 0.0325 0.1931 0.0342 0.0330 0.1892 0.1754 0.0344 0.0335 0.0331 0.0299 0.0322 0.0348 0.0338 0.9182 0.8281 0.9757 0.9207 0.9283 0.9169 0.9340 1.6027 0.1091 0.9133 0.9361 0.9109 0.9351 0.9290 0.8782 0.9310 0.9253 0.8460 1.0534 0.9226 0.8513 0.8923 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 13 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 -311.848247533977 0.44462 -0.96204 -0.51742 1.96555 -0.77101 1.19454 0.14883 -0.28493 -0.13609 1.30888 3.32692