Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 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 27 S F F F O N N N C C C C C C C C C C H H H H H H H H H H 1 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 267.18670959999986 AuxInfo=1/0/N:11,12,13,15,14,18,9,10,16,17,2,3,4,8,7,6,5,1/E:(11,12,13)/CRV:3.3,4.3,5.3,6.2,8.3,9.3,14.1,15.2,16.2,17.1/rA:28nSFFFO1N2N2N1CC3CCC3C3C3C3CC2HHHHHHHHHH/rB:;;;s1;s1;;;s1;s9;s9;s1;s10;s7s10;s13;s7s15;s2s3s4s16;s6s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:-2.8234,-.3876,-.4718;3.9594,.0177,-1.501;4.2443,1.1882,.2828;4.4598,-.9528,.3509;-4.2109,-.6941,-.1274;-2.4602,1.0823,-.8949;1.8058,-1.3244,-.1174;-3.1995,3.0337,.4258;-1.7645,-.9482,.9179;-.3361,-.5902,.648;-2.3344,-.407,2.2214;-2.2919,-1.3132,-1.8786;.1827,.6723,.9012;.5307,-1.5525,.1343;1.5214,.9209,.6426;2.2831,-.1158,.1361;3.7451,.041,-.1805;-2.8732,2.0885,-.1625;-1.8817,-2.0363,.8946;-1.7072,-.7661,3.0369;-2.3491,.6805,2.269;-3.3429,-.7756,2.395;-2.4164,-2.3721,-1.6605;-2.9361,-1.0249,-2.7087;-1.2561,-1.0841,-2.1162;-.4311,1.464,1.3105;.1691,-2.5548,-.0717;1.9396,1.8978,.8395; 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 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 142 Dim 709 ENuc 1516.3421079032 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 1.796e-05 Time for diagonalization 0.177 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.093 sec Total time needed 0.273 sec 16 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 267.18670959999986 AuxInfo=1/0/N:11,12,13,15,14,18,9,10,16,17,2,3,4,8,7,6,5,1/E:(11,12,13)/CRV:3.3,4.3,5.3,6.2,8.3,9.3,14.1,15.2,16.2,17.1/rA:28nSFFFO1N2N2N1CC3CCC3C3C3C3CC2HHHHHHHHHH/rB:;;;s1;s1;;;s1;s9;s9;s1;s10;s7s10;s13;s7s15;s2s3s4s16;s6s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:-2.8234,-.3876,-.4718;3.9594,.0177,-1.501;4.2443,1.1882,.2828;4.4598,-.9528,.3509;-4.2109,-.6941,-.1274;-2.4602,1.0823,-.8949;1.8058,-1.3244,-.1174;-3.1995,3.0337,.4258;-1.7645,-.9482,.9179;-.3361,-.5902,.648;-2.3344,-.407,2.2214;-2.2919,-1.3132,-1.8786;.1827,.6723,.9012;.5307,-1.5525,.1343;1.5214,.9209,.6426;2.2831,-.1158,.1361;3.7451,.041,-.1805;-2.8732,2.0885,-.1625;-1.8817,-2.0363,.8946;-1.7072,-.7661,3.0369;-2.3491,.6805,2.269;-3.3429,-.7756,2.395;-2.4164,-2.3721,-1.6605;-2.9361,-1.0249,-2.7087;-1.2561,-1.0841,-2.1162;-.4311,1.464,1.3105;.1691,-2.5548,-.0717;1.9396,1.8978,.8395; 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" 267.18670959999986 AuxInfo=1/0/N:11,12,13,15,14,18,9,10,16,17,2,3,4,8,7,6,5,1/E:(11,12,13)/CRV:3.3,4.3,5.3,6.2,8.3,9.3,14.1,15.2,16.2,17.1/rA:28nSFFFO1N2N2N1CC3CCC3C3C3C3CC2HHHHHHHHHH/rB:;;;s1;s1;;;s1;s9;s9;s1;s10;s7s10;s13;s7s15;s2s3s4s16;s6s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:-2.8234,-.3876,-.4718;3.9594,.0177,-1.501;4.2443,1.1882,.2828;4.4598,-.9528,.3509;-4.2109,-.6941,-.1274;-2.4602,1.0823,-.8949;1.8058,-1.3244,-.1174;-3.1995,3.0337,.4258;-1.7645,-.9482,.9179;-.3361,-.5902,.648;-2.3344,-.407,2.2214;-2.2919,-1.3132,-1.8786;.1827,.6723,.9012;.5307,-1.5525,.1343;1.5214,.9209,.6426;2.2831,-.1158,.1361;3.7451,.041,-.1805;-2.8732,2.0885,-.1625;-1.8817,-2.0363,.8946;-1.7072,-.7661,3.0369;-2.3491,.6805,2.269;-3.3429,-.7756,2.395;-2.4164,-2.3721,-1.6605;-2.9361,-1.0249,-2.7087;-1.2561,-1.0841,-2.1162;-.4311,1.464,1.3105;.1691,-2.5548,-.0717;1.9396,1.8978,.8395; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S F O N C H 2.4900 1.7300 1.6280 1.8900 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 1641 GEPOL Volume 1765.7508 GEPOL Surface-area 985.1313 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1324.37537397 1516.34210790 -2840.71748188 -4830.10602853 1989.38854666 -0.04460963 -2644.34896141 1319.97358744 2.00333475 70.999905895285 70.999905895285 141.999811790570 -101.934456559376 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2426.1659 -675.5742 -675.4774 -675.4750 -523.8568 -393.2609 -393.0689 -391.9608 -286.6627 -281.5556 -281.5425 -281.5362 -281.1666 -280.8535 -280.8397 -280.6719 -280.4820 -279.8468 -224.0158 -168.3172 -168.2851 -168.2807 -39.3653 -36.8622 -36.7763 -33.1734 -29.9152 -29.5802 -27.4954 -26.6476 -25.4591 -25.0632 -24.4433 -22.7728 -21.8026 -21.1800 -20.9714 -20.1458 -19.3495 -19.2786 -18.9801 -17.9996 -17.2581 -16.8429 -16.4805 -16.3585 -15.9710 -15.8912 -15.5799 -15.0403 -14.9101 -14.8572 -14.7416 -14.4841 -14.3141 -14.2228 -14.1159 -13.9772 -13.7472 -13.5904 -13.2043 -13.0776 -12.8519 -12.7387 -12.3021 -11.8344 -10.8872 -10.4966 -10.3796 -9.9512 -9.7002 0.3285 0.9070 2.4176 2.7426 3.0292 3.3577 3.5827 3.7839 4.2043 4.3041 4.5453 4.8816 5.0334 5.2479 5.3661 5.5207 5.5514 5.6800 5.8707 6.0455 6.1249 6.5503 6.7348 6.9517 7.0188 7.3044 7.3684 7.6280 7.7984 8.0076 8.1524 8.3367 8.4277 8.6703 8.7419 8.8131 9.0526 9.2530 9.3014 9.3729 9.5497 9.7549 9.9594 10.0911 10.3064 10.5226 10.8321 11.0407 11.0639 11.5352 11.6626 11.7672 12.0697 12.1029 12.2113 12.3039 12.7196 12.8658 12.9611 13.0831 13.3141 13.5402 13.6461 13.9076 13.9694 14.0304 14.2578 14.3552 14.4236 14.6547 14.9947 15.0252 15.1889 15.2003 15.5012 15.7353 15.8404 16.0186 16.1058 16.4999 16.6035 16.9370 17.0009 17.2218 17.4204 17.5300 17.9759 18.1970 18.2875 18.7208 18.7869 18.9959 19.2478 19.7723 19.9798 20.1522 20.3164 20.5062 20.8782 21.0708 21.1654 21.3373 21.4988 21.8345 21.9178 22.0882 22.1358 22.3240 22.5376 22.6847 22.9427 23.0816 23.3421 23.4888 23.6223 23.8552 23.9514 24.1309 24.3002 24.8252 25.1324 25.2160 25.4587 25.6972 25.9686 26.1622 26.4243 26.8483 27.1435 27.4359 27.6459 27.9423 28.0465 28.1252 28.2359 28.6035 28.8259 29.0739 29.2663 29.3150 29.4235 29.8313 30.0790 30.1402 30.3646 30.4395 30.9006 31.2366 31.5055 31.6225 31.8748 32.1577 32.2248 32.3762 32.7994 33.2463 33.5238 33.6441 33.9385 34.0662 34.4104 34.6866 35.0888 35.4094 35.8722 36.0089 36.3555 36.5052 36.6805 36.8453 37.1645 37.5122 37.5740 37.9517 38.3347 38.6493 38.9430 39.2969 39.3614 39.5206 39.8128 40.0641 40.5023 40.7281 40.8065 41.1343 41.3171 41.5346 41.8244 41.8604 42.1335 42.2038 42.4814 42.7099 42.8649 43.2577 43.4120 43.5590 43.7585 44.0078 44.5121 44.5295 44.8454 45.0487 45.3162 45.5610 45.8085 45.9626 46.1331 46.2471 46.5319 46.5895 46.8964 47.2385 47.4701 47.8684 48.0372 48.2615 48.6429 48.9733 49.4142 49.6377 49.8397 50.2149 50.6063 50.9659 51.4373 51.6623 51.7788 52.0843 52.4656 52.8717 53.3976 53.4723 53.7810 54.2110 54.6265 54.9125 55.0643 55.3884 55.8221 56.3747 56.8279 57.1879 57.4172 57.7182 58.2714 58.5595 58.6359 59.2062 59.3981 60.1005 60.1992 60.3750 60.6453 61.2991 61.8827 62.0846 62.1611 62.8151 62.8517 63.1736 63.3005 64.0818 64.7182 64.8777 65.2497 65.4989 65.9511 66.4231 66.5273 66.6128 67.0054 67.1777 67.4370 68.1967 68.3180 68.5920 68.7198 69.0432 69.7475 70.1026 70.6057 70.6312 70.8419 70.9474 71.5507 71.7377 72.2336 72.3420 72.7810 72.8977 73.2220 73.6908 73.9501 74.1072 74.8220 75.0590 75.5227 75.9383 76.2615 76.4894 76.6493 76.7171 77.4853 77.9424 78.0515 78.6725 78.8076 78.9247 79.1165 79.4593 79.6288 79.6846 80.1599 80.2732 80.5765 80.7779 80.9005 81.1663 81.4329 81.8703 81.9918 82.2166 82.3581 82.4515 82.7399 83.3181 83.5928 83.7389 83.7997 84.1133 84.5277 84.6983 85.0226 85.0838 85.3637 85.4150 85.5002 85.8998 85.9678 86.4746 86.6287 86.8410 87.0837 87.4591 87.6110 87.7819 87.9334 88.1708 88.2349 88.4799 88.6079 89.0275 89.2200 89.3361 89.8736 89.9466 90.1590 90.5356 90.6925 90.8551 91.1598 91.3276 91.4565 91.5947 92.0794 92.4591 92.5482 92.9992 93.3471 93.4329 93.8381 94.1127 94.1606 94.5674 94.7590 94.8406 95.1907 95.4402 95.7515 95.7865 96.2814 96.9067 96.9667 97.1336 97.2663 97.3174 97.6452 98.0308 98.2887 98.4089 98.6224 98.8522 99.3730 99.5927 99.8513 100.3074 100.4138 101.0001 101.3193 101.7545 102.1324 102.5026 102.9057 103.1840 103.4049 103.8222 104.0099 104.2873 105.0048 105.3081 105.7015 105.7199 106.4796 106.7763 107.2702 107.4034 107.6565 108.2479 108.4206 108.7503 108.9469 109.1774 109.3565 109.6047 109.7417 109.9612 110.0857 110.3924 110.5851 110.7909 110.8584 111.0542 111.1127 111.1984 111.4142 111.5220 111.6931 112.1275 112.2686 112.4952 112.7378 112.8177 113.2699 113.6429 114.0530 114.1890 114.5704 114.8316 115.0781 115.2657 115.3488 115.7324 116.0249 116.4209 116.8645 117.1592 117.4248 117.7041 117.9619 118.4863 118.8473 119.1853 119.6310 119.8281 120.1455 120.4618 120.8798 121.3539 121.4576 121.8542 122.1402 123.0213 123.2705 123.5554 124.0301 124.6904 124.8961 125.5794 126.0130 126.6582 126.7014 126.7745 127.3465 127.4926 127.6214 127.7798 128.2388 129.8020 130.6030 131.0794 131.4625 131.8923 131.9082 132.4209 132.6368 132.8816 133.4998 134.0360 134.1246 134.5592 134.8801 135.7565 136.1547 136.5834 136.7454 137.0757 137.5401 137.9901 138.7472 138.8877 139.2482 139.5927 140.1105 140.4801 141.1481 141.2434 141.4652 142.3837 142.6381 142.7155 142.8651 143.1660 143.2982 143.7874 144.0210 144.2639 145.0561 145.2466 145.8463 146.1948 146.6881 146.9347 147.3476 147.4023 147.5609 147.7944 148.3801 148.6114 149.1657 149.3055 149.7563 150.0318 150.9558 151.1875 151.7813 152.0657 152.6490 152.9976 153.2011 153.8127 154.2826 155.0755 155.4193 155.5438 155.8451 156.4427 157.8994 158.5147 158.9005 159.8593 161.5955 163.5501 163.8172 164.9915 167.1323 167.4420 169.9453 176.0099 176.4012 181.0144 183.0491 185.1582 185.9323 187.3510 188.4530 188.5672 188.7842 188.8446 188.9241 189.0463 189.0949 189.3705 189.5911 191.8359 192.1695 192.4222 192.7445 193.1563 194.4966 195.1913 196.6860 198.8600 202.8236 203.1121 204.5959 206.8258 207.8072 209.2901 210.1096 210.7162 227.6443 228.5662 228.6659 232.5977 232.9789 235.4752 238.8278 240.9142 241.4915 244.2876 245.7996 246.9282 247.3324 249.9077 251.3707 260.9589 262.5410 268.9120 600.0348 624.6675 625.9516 630.3721 632.4127 635.6194 637.3128 640.7717 644.6608 647.6307 649.0795 878.2647 890.2410 891.8719 1196.4252 1557.2145 1558.9678 1560.9740 -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 27 S F F F O N N N C C C C C C C C C C H H H H H H H H H H 0.751989 -0.175547 -0.176178 -0.172880 -0.517835 -0.422861 -0.349577 -0.233640 0.027841 -0.011675 -0.270043 -0.237001 -0.104584 -0.004547 -0.123591 0.106468 0.502205 0.014620 0.143727 0.124238 0.105397 0.119996 0.152789 0.157988 0.151955 0.149980 0.138730 0.152036 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 S F F F O N N N C C C C C C C C C C H H H H H H H H H H 15.2480 9.1755 9.1762 9.1729 8.5178 7.4229 7.3496 7.2336 5.9722 6.0117 6.2700 6.2370 6.1046 6.0045 6.1236 5.8935 5.4978 5.9854 0.8563 0.8758 0.8946 0.8800 0.8472 0.8420 0.8480 0.8500 0.8613 0.8480 16.0000 9.0000 9.0000 9.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 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 0.7520 -0.1755 -0.1762 -0.1729 -0.5178 -0.4229 -0.3496 -0.2336 0.0278 -0.0117 -0.2700 -0.2370 -0.1046 -0.0045 -0.1236 0.1065 0.5022 0.0146 0.1437 0.1242 0.1054 0.1200 0.1528 0.1580 0.1520 0.1500 0.1387 0.1520 5.2340 1.1227 1.1273 1.1293 1.9601 2.7665 3.0768 3.0880 3.7955 3.5664 3.9465 3.8804 4.0160 4.0837 4.0161 3.8531 4.5163 4.3504 1.0122 0.9960 1.0085 1.0138 1.0020 1.0123 1.0006 1.0029 1.0033 1.0045 5.2340 1.1227 1.1273 1.1293 1.9601 2.7665 3.0768 3.0880 3.7955 3.5664 3.9465 3.8804 4.0160 4.0837 4.0161 3.8531 4.5163 4.3504 1.0122 0.9960 1.0085 1.0138 1.0020 1.0123 1.0006 1.0029 1.0033 1.0045 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.8065 1.3393 0.8408 0.9526 1.1373 1.1331 1.1463 1.2709 1.5478 1.3719 2.9497 0.8754 0.9519 0.9932 1.3468 1.3349 0.9799 0.9689 0.9875 0.9521 0.9490 0.9484 1.4810 0.9797 0.9983 1.4065 0.9697 1.0126 0 4 0 5 0 8 0 11 1 16 2 16 3 16 5 17 6 13 6 15 7 17 8 9 8 10 8 18 9 12 9 13 10 19 10 20 10 21 11 22 11 23 11 24 12 14 12 25 13 26 14 15 14 27 15 16 -0.014672738 -1324.390046712944 -25.02833 25.39512 0.36678 -6.36655 3.34171 -3.02484 4.67089 -4.61059 0.06030 3.04759 7.74635