Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 215.16616099999993 AuxInfo=1/0/N:10,11,12,9,8,7,6,4,5,3,2,1/E:(2,3)(8,9)/CRV:7.1,10.4/rA:27nSSP4OOO1CCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s2s7;s2;s9;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.8112,1.8454,-.2267;-3.3956,.5052,.3612;1.8725,.0924,.038;1.42,-.9352,-1.1024;1.2188,-.5894,1.3207;3.3206,.3897,.0999;-.9009,1.2682,-.5546;-1.6988,1.0408,.7118;-3.1292,-1.114,-.4238;-2.3483,-2.1071,.4131;1.8679,-.7499,-2.449;1.7685,-1.8043,1.8536;-.8536,.3797,-1.1817;-1.3497,2.0615,-1.1529;-1.7987,1.9731,1.2698;-1.2115,.3262,1.3728;-4.1381,-1.4873,-.611;-2.6657,-.9804,-1.4026;-2.7991,-2.2436,1.3963;-2.3304,-3.0775,-.0868;-1.3113,-1.8008,.5539;2.9562,-.7146,-2.5058;1.456,.164,-2.8804;1.5101,-1.6024,-3.0213;1.2904,-1.9672,2.8162;2.8454,-1.7199,2.0031;1.5574,-2.6514,1.2013; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 759 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 615 ENuc 1163.5335187296 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 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 off 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 1.549e-04 Time for diagonalization 0.131 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.062 sec Total time needed 0.195 sec 16 16 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 215.16616099999993 AuxInfo=1/0/N:10,11,12,9,8,7,6,4,5,3,2,1/E:(2,3)(8,9)/CRV:7.1,10.4/rA:27nSSP4OOO1CCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s2s7;s2;s9;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.8112,1.8454,-.2267;-3.3956,.5052,.3612;1.8725,.0924,.038;1.42,-.9352,-1.1024;1.2188,-.5894,1.3207;3.3206,.3897,.0999;-.9009,1.2682,-.5546;-1.6988,1.0408,.7118;-3.1292,-1.114,-.4238;-2.3483,-2.1071,.4131;1.8679,-.7499,-2.449;1.7685,-1.8043,1.8536;-.8536,.3797,-1.1817;-1.3497,2.0615,-1.1529;-1.7987,1.9731,1.2698;-1.2115,.3262,1.3728;-4.1381,-1.4873,-.611;-2.6657,-.9804,-1.4026;-2.7991,-2.2436,1.3963;-2.3304,-3.0775,-.0868;-1.3113,-1.8008,.5539;2.9562,-.7146,-2.5058;1.456,.164,-2.8804;1.5101,-1.6024,-3.0213;1.2904,-1.9672,2.8162;2.8454,-1.7199,2.0031;1.5573,-2.6514,1.2013; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 215.16616099999993 AuxInfo=1/0/N:10,11,12,9,8,7,6,4,5,3,2,1/E:(2,3)(8,9)/CRV:7.1,10.4/rA:27nSSP4OOO1CCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s2s7;s2;s9;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.8112,1.8454,-.2267;-3.3956,.5052,.3612;1.8725,.0924,.038;1.42,-.9352,-1.1024;1.2188,-.5894,1.3207;3.3206,.3897,.0999;-.9009,1.2682,-.5546;-1.6988,1.0408,.7118;-3.1292,-1.114,-.4238;-2.3483,-2.1071,.4131;1.8679,-.7499,-2.449;1.7685,-1.8043,1.8536;-.8536,.3797,-1.1817;-1.3497,2.0615,-1.1529;-1.7987,1.9731,1.2698;-1.2115,.3262,1.3728;-4.1381,-1.4873,-.611;-2.6657,-.9804,-1.4026;-2.7991,-2.2436,1.3963;-2.3304,-3.0775,-.0868;-1.3113,-1.8008,.5539;2.9562,-.7146,-2.5058;1.456,.164,-2.8804;1.5101,-1.6024,-3.0213;1.2904,-1.9672,2.8162;2.8454,-1.7199,2.0031;1.5574,-2.6514,1.2013; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1610 GEPOL Volume 1689.2701 GEPOL Surface-area 952.7870 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1601.28925457 1163.53351873 -2764.82277330 -4519.52990875 1754.70713545 -0.02549572 -3198.28753347 1596.99827890 2.00268690 60.999822020806 60.999822020806 121.999644041613 -99.368408155739 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2420.7935 -2420.0904 -2102.9215 -524.5080 -524.4847 -522.6522 -281.0490 -281.0389 -280.7360 -280.3491 -280.2029 -279.2370 -219.3394 -218.6010 -184.1809 -163.6487 -163.5538 -163.4312 -162.9299 -162.8225 -162.6786 -133.9295 -133.9185 -133.8605 -32.9118 -31.6116 -29.7911 -25.8055 -24.6966 -23.4164 -22.7260 -22.1171 -21.2899 -20.0316 -18.4833 -18.3316 -17.0572 -16.5307 -16.0900 -15.5490 -15.3629 -15.2453 -14.9036 -14.8363 -14.2192 -13.9739 -13.7953 -13.1756 -12.9361 -12.7242 -12.5810 -12.2436 -11.9763 -11.7686 -11.5612 -11.1660 -11.0346 -10.9254 -10.6137 -9.6595 -8.5400 2.2084 2.7937 3.1682 3.3387 3.6825 3.8977 4.0851 4.2281 4.4130 4.6383 4.7263 4.8658 5.1281 5.3379 5.3940 5.5377 5.6515 5.7414 5.8782 5.9245 6.2279 6.5842 6.7087 6.9352 7.0886 7.1307 7.5646 7.7707 8.0166 8.1715 8.2301 8.4565 8.7241 8.8191 9.1828 9.3545 9.5168 9.9186 10.0666 10.1136 10.2524 10.4407 10.7077 10.9407 11.1981 11.4376 11.8515 12.0347 12.2080 12.4816 12.7800 12.9133 13.2203 13.3652 13.4412 13.6423 13.6650 13.8011 13.9734 14.0490 14.1522 14.3820 14.4916 14.5783 14.7777 14.9107 14.9564 15.0709 15.1500 15.3747 15.6762 15.9028 15.9247 16.0701 16.3889 16.7435 16.8130 16.9544 17.3366 17.4669 17.7338 17.9853 18.1535 18.3102 18.7497 19.4661 19.4855 19.6038 19.8427 20.0980 20.6574 20.7529 21.3509 21.7754 21.9614 22.2390 22.5680 22.7699 22.9369 23.2119 23.6344 24.0376 24.5005 24.6850 24.9562 25.4013 25.5439 25.8685 26.0297 26.2324 26.4347 26.6941 26.7380 27.0500 27.3453 27.6071 27.8158 27.9195 28.1428 28.2633 28.5043 28.9641 29.1969 29.5049 29.6207 29.8484 29.9093 30.4822 30.7512 30.9003 31.0118 31.3578 31.5127 31.5528 31.9174 31.9805 32.2471 32.4268 32.7612 33.0349 33.2203 33.4390 33.5497 33.8895 34.2872 34.5999 34.9159 35.0709 35.2467 35.6762 35.8675 36.0889 36.6875 36.8099 37.0982 37.4517 37.6674 38.6326 38.9079 38.9717 39.1965 39.5349 39.6315 39.9998 40.1082 40.5624 40.6444 40.8204 41.0260 41.1471 41.5104 41.7925 41.8477 42.0363 42.2049 42.4718 42.6724 42.7299 43.0760 43.2655 43.3808 43.6025 44.0061 44.2523 44.3318 44.4854 44.7897 44.9771 45.3893 45.5261 45.8145 45.9501 46.2005 46.2032 46.7456 46.9175 47.0267 47.6076 47.7781 48.1097 48.2215 48.5215 48.6173 48.7926 49.1666 49.2200 49.6670 49.9831 50.3759 50.8453 51.4128 51.6448 52.7304 52.7409 53.3581 53.4241 53.5922 53.6606 53.8444 54.4624 55.1344 55.2773 55.5359 55.6839 56.1264 56.5826 56.6927 57.2262 58.0916 58.4284 58.4992 59.1356 59.6613 59.8582 60.3254 60.4357 61.1414 61.3414 61.6759 62.0654 62.1510 62.8371 63.5954 64.3013 64.6378 64.8932 65.3857 65.6264 65.9215 66.3030 67.2440 68.0563 68.4528 68.6985 68.9988 69.8061 70.2130 70.6729 70.8080 71.6940 71.9694 72.2083 72.4398 72.8635 72.9637 73.3323 73.6548 74.1335 74.6109 75.1609 75.3626 75.6599 75.7657 76.3569 76.8696 77.3045 77.5913 78.3734 78.7116 78.8597 78.9637 79.3786 79.5373 79.8439 80.5769 80.7340 81.1850 81.2678 81.5078 81.9354 81.9699 82.2384 82.4822 82.7972 82.9087 83.1581 83.3064 83.8922 84.2988 84.4453 84.5048 84.7061 85.0060 85.4129 86.0008 86.4739 86.8310 86.9169 87.1927 87.6186 87.7445 87.8305 88.2488 88.4076 88.5767 88.9696 89.1340 89.5934 89.7882 89.9314 90.2547 90.3969 90.7241 90.9667 91.3783 91.7411 92.1211 92.3684 92.8066 92.9219 93.3531 93.3832 93.6816 93.8503 95.3937 95.8692 96.5315 96.9591 97.4206 97.4569 97.6387 97.9868 98.1844 98.8578 99.5438 99.7655 100.0742 100.3565 100.6116 100.6839 100.9808 101.1106 101.3124 101.4633 101.7967 101.8874 102.0650 102.3835 102.7824 103.0584 103.5937 103.6680 104.3958 104.6903 105.1311 105.6299 105.9268 106.1243 106.3369 106.5826 107.1338 107.3896 107.5825 107.7984 108.2044 108.7501 109.2164 109.6715 110.1312 110.3527 110.8904 110.8955 111.7907 112.0305 112.2003 112.3401 112.4859 112.6123 112.9071 113.0341 113.6469 113.7841 114.1499 114.4068 114.4872 114.7234 115.0891 115.7503 116.3536 116.5922 116.8516 117.2753 117.5274 117.7011 118.3336 118.5267 118.6528 118.6949 119.1668 119.8531 120.3001 121.1997 121.5163 122.2515 122.6873 123.6349 124.1675 124.5235 124.9064 125.9829 126.0927 126.3927 126.6201 126.9158 127.2160 127.8953 128.8831 129.3988 130.0318 130.2443 130.8801 131.8993 132.5170 132.9202 134.8712 135.1453 135.3440 136.5406 136.7363 136.8169 136.8967 137.1143 137.4522 137.5860 138.1261 138.5661 138.8211 139.1893 139.6062 140.0253 140.8561 141.1442 141.8992 141.9693 143.1826 143.3366 143.4385 143.5606 143.8826 144.9534 145.0626 145.4718 145.8367 146.0810 146.2415 146.3672 146.9636 147.2294 147.3353 147.8414 148.0221 148.1121 148.4969 148.8111 149.2707 149.7587 150.3808 150.9270 151.3756 151.7042 152.1836 152.4532 152.8142 153.1568 153.2854 153.4487 153.6597 154.1184 154.7976 155.2926 155.7014 155.9499 156.6000 157.4034 157.7849 158.2167 159.9446 160.8717 161.9523 163.5672 164.0471 167.2365 167.6389 168.4009 170.4071 173.7648 175.4494 176.4877 176.9409 179.8827 182.5240 183.5034 185.1382 186.3669 187.0914 187.7960 188.1642 188.5075 188.6818 189.1119 189.7636 189.9900 190.5495 191.0066 191.3117 191.9643 192.4329 194.6193 197.1718 198.4893 199.3726 200.4465 202.5610 214.3994 230.6712 237.4242 246.5399 247.4120 255.0370 257.3980 261.0795 262.1897 458.3343 527.1749 538.2848 631.4065 634.6896 636.4328 642.3605 642.7558 646.5384 1193.3536 1199.9911 1201.7084 -0.0000000 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H -0.178099 -0.176759 0.812670 -0.339939 -0.342739 -0.625588 -0.095447 -0.142836 -0.122352 -0.225596 -0.109177 -0.119742 0.118504 0.129548 0.128301 0.109322 0.113937 0.093438 0.083801 0.098097 0.053378 0.124272 0.109528 0.128081 0.125921 0.126914 0.122565 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H 16.1781 16.1768 14.1873 8.3399 8.3427 8.6256 6.0954 6.1428 6.1224 6.2256 6.1092 6.1197 0.8815 0.8705 0.8717 0.8907 0.8861 0.9066 0.9162 0.9019 0.9466 0.8757 0.8905 0.8719 0.8741 0.8731 0.8774 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1781 -0.1768 0.8127 -0.3399 -0.3427 -0.6256 -0.0954 -0.1428 -0.1224 -0.2256 -0.1092 -0.1197 0.1185 0.1295 0.1283 0.1093 0.1139 0.0934 0.0838 0.0981 0.0534 0.1243 0.1095 0.1281 0.1259 0.1269 0.1226 2.2803 2.1809 5.5223 2.0489 2.0722 2.0001 3.8549 3.9703 3.9674 3.9034 3.8361 3.8280 1.0206 1.0165 1.0075 1.0241 0.9993 1.0038 1.0158 1.0056 1.0079 0.9994 0.9933 0.9889 0.9885 0.9993 0.9903 2.2803 2.1809 5.5223 2.0489 2.0722 2.0001 3.8549 3.9703 3.9674 3.9034 3.8361 3.8280 1.0206 1.0165 1.0075 1.0241 0.9993 1.0038 1.0158 1.0056 1.0079 0.9994 0.9933 0.9889 0.9885 0.9993 0.9903 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.1727 0.9242 1.0187 1.0405 1.1405 1.1796 1.9213 0.8670 0.8582 0.9288 0.9942 0.9730 0.9766 1.0000 0.9427 0.9747 0.9960 0.9920 0.9869 0.9850 0.9784 0.9763 0.9760 0.9759 0.9755 0.9800 0 2 0 6 1 7 1 8 2 3 2 4 2 5 3 10 4 11 6 7 6 12 6 13 7 14 7 15 8 9 8 16 8 17 9 18 9 19 9 20 10 21 10 22 10 23 11 24 11 25 11 26 -0.012257914 -1601.301512485729 -8.51601 7.41169 -1.10432 -12.96817 11.29877 -1.66940 -2.29267 1.40481 -0.88786 2.18968 5.56573