Orca 5.0.2 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 27 28 29 30 31 32 33 34 35 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.8975,-1.0751,.7333;.2953,1.3658,1.2651;-.7875,.5505,-1.8719;-1.18,.5684,.0145;-1.5509,-.8215,.6991;-2.4367,1.4494,.4743;3.2049,-1.5887,-.4606;4.4872,-.8038,-.2216;3.4261,-3.0675,-.1569;2.7197,-1.417,-1.8932;1.7863,.71,.4677;-1.9331,-1.9942,-.0429;-2.5953,2.8196,.059;-3.3738,-1.9342,-.4836;-4.0568,3.176,.1379;5.2778,-1.1781,-.877;4.3671,.2587,-.44;4.8328,-.9011,.8082;2.5134,-3.6508,-.2934;3.7811,-3.225,.863;4.1793,-3.4722,-.8363;3.4847,-1.7736,-2.588;1.8077,-1.985,-2.0763;2.52,-.3741,-2.1412;2.6153,1.2433,.9344;1.7621,.9634,-.5924;-1.2619,-2.1256,-.8936;-1.7667,-2.8231,.6436;-2.001,3.4581,.7163;-2.2221,2.945,-.9603;-3.5427,-1.1389,-1.2106;-3.6428,-2.8785,-.9589;-4.045,-1.7823,.3621;-4.6544,2.5628,-.537;-4.4453,3.0633,1.1504;-4.1858,4.2187,-.1539; 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 974 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 803 ENuc 1709.5365708054 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 1.679e-04 Time for diagonalization 0.254 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.132 sec Total time needed 0.390 sec 16 16 16 15 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.8975,-1.0751,.7333;.2953,1.3658,1.2651;-.7875,.5505,-1.8719;-1.18,.5684,.0145;-1.5509,-.8215,.6991;-2.4367,1.4494,.4743;3.2049,-1.5887,-.4606;4.4872,-.8038,-.2216;3.4261,-3.0675,-.1569;2.7197,-1.417,-1.8932;1.7863,.71,.4677;-1.9331,-1.9942,-.0429;-2.5953,2.8196,.059;-3.3738,-1.9342,-.4836;-4.0568,3.176,.1379;5.2778,-1.1781,-.8771;4.3671,.2587,-.44;4.8328,-.9011,.8082;2.5134,-3.6508,-.2934;3.7811,-3.225,.863;4.1793,-3.4722,-.8363;3.4847,-1.7736,-2.588;1.8077,-1.985,-2.0763;2.52,-.3741,-2.1412;2.6153,1.2433,.9344;1.7621,.9634,-.5924;-1.2619,-2.1256,-.8936;-1.7667,-2.8231,.6436;-2.001,3.4581,.7163;-2.2221,2.945,-.9603;-3.5427,-1.1389,-1.2106;-3.6428,-2.8785,-.9589;-4.045,-1.7823,.3621;-4.6544,2.5628,-.537;-4.4453,3.0633,1.1504;-4.1858,4.2187,-.1539; 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" 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.8975,-1.0751,.7333;.2953,1.3658,1.2651;-.7875,.5505,-1.8719;-1.18,.5684,.0145;-1.5509,-.8215,.6991;-2.4367,1.4494,.4743;3.2049,-1.5887,-.4606;4.4872,-.8038,-.2216;3.4261,-3.0675,-.1569;2.7197,-1.417,-1.8932;1.7863,.71,.4677;-1.9331,-1.9942,-.0429;-2.5953,2.8196,.059;-3.3738,-1.9342,-.4836;-4.0568,3.176,.1379;5.2778,-1.1781,-.877;4.3671,.2587,-.44;4.8328,-.9011,.8082;2.5134,-3.6508,-.2934;3.7811,-3.225,.863;4.1793,-3.4722,-.8363;3.4847,-1.7736,-2.588;1.8077,-1.985,-2.0763;2.52,-.3741,-2.1412;2.6153,1.2433,.9344;1.7621,.9634,-.5924;-1.2619,-2.1256,-.8936;-1.7667,-2.8231,.6436;-2.001,3.4581,.7163;-2.2221,2.945,-.9603;-3.5427,-1.1389,-1.2106;-3.6428,-2.8785,-.9589;-4.045,-1.7823,.3621;-4.6544,2.5628,-.537;-4.4453,3.0633,1.1504;-4.1858,4.2187,-.1539; 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 2060 GEPOL Volume 2216.6744 GEPOL Surface-area 1142.7679 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2042.19989862 1709.53657081 -3751.73646942 -6214.78699645 2463.05052702 -0.01638069 -4079.16204729 2036.96214867 2.00257135 77.000007368421 77.000007368421 154.000014736842 -124.857769583225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2420.8425 -2420.0843 -2419.3646 -2103.0594 -524.3663 -524.3256 -281.2001 -281.1682 -281.1297 -280.7208 -279.2703 -279.2416 -279.2238 -279.1854 -279.1225 -219.3833 -218.6080 -217.9491 -184.3328 -163.6920 -163.6063 -163.4677 -162.9341 -162.8348 -162.6768 -162.2564 -162.1019 -162.0984 -134.0666 -134.0583 -134.0228 -32.6151 -31.5104 -26.1224 -25.2617 -24.3216 -23.7240 -23.0074 -22.1516 -21.8187 -21.7521 -20.8616 -19.9524 -19.8444 -17.9903 -17.3965 -17.0701 -16.2619 -15.8510 -15.6934 -15.3881 -14.9803 -14.7427 -14.6477 -14.5787 -14.1140 -13.7654 -13.3629 -13.3268 -13.0764 -12.9551 -12.9203 -12.7852 -12.4123 -12.3833 -11.9744 -11.8800 -11.6839 -11.5782 -11.3994 -11.2264 -10.7366 -10.4786 -9.8006 -9.3232 -9.0528 -8.5286 1.7307 2.7976 2.8535 3.0323 3.1678 3.5604 3.6303 3.8744 4.0731 4.2565 4.3180 4.6086 4.7018 4.8367 5.0585 5.0754 5.2092 5.3498 5.4392 5.5700 5.6678 5.6951 5.8471 5.9842 6.0658 6.2286 6.2654 6.4173 6.5691 6.6240 6.6907 6.8280 6.9197 7.1476 7.2058 7.5649 7.6671 7.7513 7.9261 7.9500 8.4184 8.5327 8.6680 8.8229 8.9372 9.0882 9.2676 9.3872 9.4988 9.6750 9.8941 10.0331 10.1825 10.3111 10.4503 10.6951 10.7939 11.0547 11.1369 11.4209 11.6501 11.8029 11.8859 12.1230 12.3557 12.6236 12.7820 13.0216 13.1419 13.1427 13.2917 13.4296 13.5204 13.6425 13.7656 13.8092 14.0600 14.1561 14.2319 14.3315 14.4406 14.5876 14.6551 14.6669 14.7889 14.8662 14.9906 15.0581 15.0982 15.2393 15.2611 15.4370 15.4957 15.7522 15.8627 16.0034 16.1761 16.2294 16.2949 16.4669 16.6665 16.9157 16.9877 17.1936 17.2508 17.6527 17.7193 17.9622 18.0755 18.1942 18.4282 18.6267 18.7679 19.1765 19.2895 19.4794 19.8160 20.0562 20.4159 20.4515 20.9265 21.1603 21.4326 21.5318 21.8256 22.0460 22.2007 22.3764 22.6135 22.7567 22.8591 23.0786 23.3559 23.7485 23.9012 23.9274 24.4685 24.5686 24.7462 25.0437 25.1922 25.4403 25.6765 25.9038 26.1720 26.2459 26.5718 26.7305 26.9121 27.0790 27.3449 27.4912 27.7518 27.9220 28.0782 28.2207 28.2658 28.3882 28.5439 28.6229 28.8426 29.0385 29.3744 29.5775 29.6799 29.9980 30.0148 30.2777 30.3405 30.4871 30.7090 31.1071 31.1970 31.3519 31.4690 31.8170 31.9285 32.2570 32.4003 32.5525 32.7429 32.8863 33.2405 33.3017 33.5728 33.8060 33.8423 33.9666 34.1144 34.4088 34.6426 34.6903 34.9759 35.0211 35.2037 35.3511 35.5356 35.5619 35.7107 36.1138 36.3687 37.0289 37.0833 37.2811 37.4937 38.0492 38.1904 38.4746 38.5734 38.6554 38.9170 39.1151 39.3081 39.8376 40.1196 40.2252 40.3656 40.4730 40.8918 41.0019 41.1794 41.2426 41.3358 41.5103 41.7019 41.7544 41.8391 41.9858 42.0835 42.3139 42.5095 42.5215 42.5901 42.6888 42.8064 43.2263 43.3011 43.3415 43.5047 43.6143 43.7730 43.8727 44.0111 44.2466 44.3759 44.4982 44.7923 45.1197 45.2819 45.3575 45.3959 45.4483 45.6538 45.7905 45.8621 45.9802 46.1994 46.4886 46.5855 46.7199 46.8438 46.9589 47.1564 47.1878 47.4557 47.6161 47.7903 48.0189 48.1894 48.3846 48.7915 49.0861 49.1971 49.3471 49.8774 49.9984 50.2231 50.4449 50.7759 51.2217 51.4498 51.8754 52.0410 52.2364 52.3690 52.9345 53.3297 53.3728 53.8742 54.3188 54.4395 54.7377 55.0168 55.2120 55.4354 55.7448 55.9993 56.1551 56.5096 56.7322 57.0714 57.3765 57.6251 57.7429 58.0351 58.2715 58.7898 59.1098 59.5762 59.7435 59.8821 60.3344 60.6797 60.9246 61.1699 61.4754 61.6550 61.6829 62.1151 62.3989 62.9202 63.4008 63.4322 64.0759 64.4295 64.4562 64.6385 65.0501 65.4494 65.9985 66.3436 66.8545 67.0616 67.2832 67.3703 68.0768 68.3613 69.5327 70.1382 70.3240 70.5652 70.8574 71.1325 71.3367 71.4669 71.7396 71.8828 72.0756 72.3211 72.5301 72.5883 72.7885 73.0650 73.5237 73.7336 73.9973 74.2639 74.5012 74.6313 75.1962 75.9476 76.2806 76.3264 76.8898 77.0327 77.3381 77.5270 77.8878 77.9604 78.2834 78.5723 78.9615 79.0321 79.2347 79.6323 79.8375 80.3576 80.4635 80.6639 80.8324 81.0313 81.1721 81.3642 81.4706 81.7390 82.0035 82.1497 82.6935 82.7756 83.4007 83.5096 83.8202 84.0588 84.2315 84.4042 84.5991 84.7054 84.9961 85.1814 85.3313 85.4814 85.5624 85.6897 85.8029 85.9186 86.0868 86.2232 86.4599 86.5518 86.9212 87.4395 87.5556 87.8054 88.1026 88.3346 88.5225 88.7664 88.9375 89.2090 89.3866 89.6267 89.7476 90.0238 90.1717 90.5933 90.7406 90.8708 91.2750 91.5052 91.9159 92.1983 92.2459 92.4042 93.0438 93.0954 93.1716 93.4921 93.7285 93.7694 94.1105 94.4593 94.5701 94.6999 94.9689 95.1424 95.3898 96.1196 96.6717 97.1121 97.3661 97.5108 97.8087 98.0481 98.0844 98.2143 98.7610 98.8608 98.9469 99.2667 99.5221 99.7881 100.1417 100.4953 100.5253 100.6614 100.8317 100.9278 101.2810 101.3723 101.6317 101.7640 102.1260 102.2108 102.5930 102.9384 103.2088 103.2763 103.4595 104.2283 104.3541 104.6460 104.8542 105.1597 105.2343 105.4074 105.6015 105.7661 106.0126 106.1271 106.4262 106.6638 106.8561 107.1862 107.3338 107.7812 107.9050 108.6349 108.8610 108.9421 109.1055 109.6789 110.0267 110.1768 110.5684 110.6980 110.9238 111.0044 111.1814 111.4265 111.7454 111.8695 112.2990 112.5381 112.7883 112.9528 113.3423 113.5225 113.5826 113.6172 113.7366 114.2349 114.3268 114.4079 114.5474 114.7546 114.8922 115.1220 115.2460 115.4685 115.7617 116.2377 116.3343 116.4760 116.5441 116.9081 117.0852 117.2698 117.5746 117.6491 117.8499 118.1403 118.2919 118.6669 118.7745 119.3911 119.6835 119.8807 120.0789 121.0974 121.4150 121.5648 121.8118 122.3095 122.5695 122.7917 122.8604 123.0613 123.2603 123.7227 124.2872 126.0699 126.2090 126.8029 126.9554 127.2285 128.0408 128.3802 128.4340 128.5732 128.9419 129.1394 129.2061 129.4125 129.5994 129.9496 130.2732 130.4188 131.4372 131.6753 131.9678 133.0304 133.1237 133.2028 133.2870 133.5536 133.5876 133.7248 133.9203 134.0050 134.4124 134.6110 134.7347 134.8190 134.8572 135.1285 136.4335 136.8623 138.2776 138.3817 138.5696 141.2504 141.5004 141.6667 142.4578 142.4786 142.9129 143.1377 143.4697 143.6436 143.8244 144.2730 144.9614 145.1260 145.3631 145.4169 145.4562 145.8787 146.2693 147.0210 147.3094 147.4175 148.1229 148.1376 148.2543 148.2890 148.3525 148.6199 148.6652 148.7197 148.9131 149.0944 149.3589 149.4777 149.7963 149.9617 150.1907 150.4578 150.5923 150.6878 150.9994 151.0699 152.2173 153.1061 153.6183 153.7666 153.8208 154.6313 154.7149 155.1935 155.4090 155.9703 156.3078 156.5540 156.7807 156.9014 157.6098 157.9644 158.0646 158.2206 158.4350 158.5540 159.7535 160.5596 160.8196 161.5868 162.4786 163.0970 166.5091 167.0637 168.1020 169.2129 171.3793 173.1090 179.5177 182.6142 183.7140 184.2483 185.1585 186.9891 187.5804 187.6182 187.7079 188.2564 188.8877 189.5913 189.8703 190.5756 191.1966 191.3836 191.7967 192.4086 193.0005 193.9916 195.1963 196.9316 197.3415 200.1673 201.0991 201.2605 210.9143 219.2074 230.9996 246.3572 247.6239 248.3924 250.3668 255.5285 257.7230 258.6635 261.0522 264.2317 432.5204 521.7595 528.6922 543.0923 620.1049 629.8230 636.1555 637.0613 645.8915 646.3143 646.3982 646.4906 650.7348 1203.2592 1203.8841 -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 28 29 30 31 32 33 34 35 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.175164 -0.153848 -0.449809 0.650962 -0.338397 -0.352994 0.184618 -0.321720 -0.288394 -0.314737 -0.123417 0.049052 0.037348 -0.240937 -0.240516 0.100072 0.096834 0.099401 0.103801 0.103397 0.096883 0.103059 0.092561 0.091775 0.152250 0.130026 0.084313 0.109725 0.097055 0.089926 0.077800 0.095479 0.090604 0.086605 0.089023 0.087367 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 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 16.1752 16.1538 16.4498 14.3490 8.3384 8.3530 5.8154 6.3217 6.2884 6.3147 6.1234 5.9509 5.9627 6.2409 6.2405 0.8999 0.9032 0.9006 0.8962 0.8966 0.9031 0.8969 0.9074 0.9082 0.8477 0.8700 0.9157 0.8903 0.9029 0.9101 0.9222 0.9045 0.9094 0.9134 0.9110 0.9126 16.0000 16.0000 16.0000 15.0000 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1752 -0.1538 -0.4498 0.6510 -0.3384 -0.3530 0.1846 -0.3217 -0.2884 -0.3147 -0.1234 0.0491 0.0373 -0.2409 -0.2405 0.1001 0.0968 0.0994 0.1038 0.1034 0.0969 0.1031 0.0926 0.0918 0.1523 0.1300 0.0843 0.1097 0.0971 0.0899 0.0778 0.0955 0.0906 0.0866 0.0890 0.0874 2.2131 2.3108 1.9914 5.4160 2.0925 2.1044 3.8767 3.9222 3.8662 3.9474 4.0028 3.8398 3.8546 3.9333 3.9602 1.0043 1.0004 1.0125 1.0105 1.0117 1.0046 1.0071 1.0117 1.0060 0.9966 1.0250 1.0159 0.9910 0.9938 1.0064 1.0180 1.0084 1.0059 1.0067 1.0035 1.0064 2.2131 2.3108 1.9914 5.4160 2.0925 2.1044 3.8767 3.9222 3.8662 3.9474 4.0028 3.8398 3.8546 3.9333 3.9602 1.0043 1.0004 1.0125 1.0105 1.0117 1.0046 1.0071 1.0117 1.0060 0.9966 1.0250 1.0159 0.9910 0.9938 1.0064 1.0180 1.0084 1.0059 1.0067 1.0035 1.0064 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9817 1.0433 1.1120 0.9933 1.7735 1.1983 1.1749 0.8500 0.8705 0.9492 0.9395 0.9570 0.9817 0.9874 0.9914 0.9898 0.9900 0.9794 0.9858 0.9956 0.9848 0.9660 0.9629 0.9744 0.9902 0.9747 0.9786 0.9777 0.9726 0.9790 0.9851 0.9889 0.9905 0.9909 0.9829 0 6 0 10 1 3 1 10 2 3 3 4 3 5 4 11 5 12 6 7 6 8 6 9 7 15 7 16 7 17 8 18 8 19 8 20 9 21 9 22 9 23 10 24 10 25 11 13 11 26 11 27 12 14 12 28 12 29 13 30 13 31 13 32 14 33 14 34 14 35 -0.017195299 -2042.217093916905 6.37636 -5.89663 0.47973 -8.37286 8.44210 0.06925 -7.41122 7.09238 -0.31883 0.58017 1.47466