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 S S P O O C C C C C C C C 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 295.2523609999998 AuxInfo=1/0/N:13,8,18,19,14,16,15,17,9,11,10,12,6,7,5,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.4/rA:34nSSP4OO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:-.1157,1.7862,-1.6446;.038,-1.3886,-1.8994;.2618,.1048,-.4553;-1.0182,-.039,.4887;1.561,.1212,.264;-.0822,2.9515,-.2973;.2927,-2.7764,-.8134;-.9232,.0596,1.9308;1.1289,3.5046,.1025;1.5816,-3.1458,-.4449;-1.2691,3.305,.3352;-.8084,-3.5001,-.3705;-.6334,-1.2795,2.5598;1.1478,4.4257,1.1392;1.7647,-4.2496,.3746;-1.2388,4.2256,1.3729;-.6132,-4.609,.4403;-.0334,4.7852,1.7746;.67,-4.9821,.8151;-.1735,.8006,2.2116;-1.8949,.4373,2.2462;2.047,3.2267,-.3977;2.4348,-2.5839,-.8006;-2.208,2.8686,.0203;-1.8087,-3.2034,-.6573;.3401,-1.6689,2.2596;-.6248,-1.1656,3.645;-1.3984,-2.0145,2.3097;2.0884,4.8609,1.4504;2.7662,-4.5388,.6649;-2.1599,4.5026,1.869;-1.4677,-5.1776,.7833;-.0142,5.5021,2.5853;.8179,-5.8452,1.4511; 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 1102 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 832 ENuc 1879.9413162814 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 7.994e-06 Time for diagonalization 0.276 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.146 sec Total time needed 0.426 sec 16 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 295.2523609999998 AuxInfo=1/0/N:13,8,18,19,14,16,15,17,9,11,10,12,6,7,5,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.4/rA:34nSSP4OO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:-.1157,1.7862,-1.6446;.038,-1.3886,-1.8994;.2618,.1048,-.4553;-1.0182,-.039,.4887;1.561,.1212,.264;-.0822,2.9515,-.2973;.2927,-2.7764,-.8134;-.9232,.0596,1.9308;1.1289,3.5046,.1025;1.5816,-3.1458,-.4449;-1.2691,3.305,.3352;-.8084,-3.5001,-.3705;-.6334,-1.2795,2.5598;1.1478,4.4257,1.1392;1.7647,-4.2496,.3746;-1.2388,4.2256,1.3729;-.6132,-4.609,.4403;-.0334,4.7852,1.7746;.67,-4.9821,.8151;-.1735,.8006,2.2116;-1.8949,.4373,2.2462;2.047,3.2267,-.3977;2.4348,-2.5839,-.8006;-2.208,2.8686,.0203;-1.8087,-3.2034,-.6573;.3401,-1.6689,2.2596;-.6248,-1.1656,3.645;-1.3984,-2.0145,2.3097;2.0884,4.8609,1.4504;2.7662,-4.5388,.6649;-2.1599,4.5026,1.869;-1.4677,-5.1776,.7833;-.0142,5.5021,2.5853;.8179,-5.8452,1.4511; 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" 295.2523609999998 AuxInfo=1/0/N:13,8,18,19,14,16,15,17,9,11,10,12,6,7,5,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.4/rA:34nSSP4OO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:-.1157,1.7862,-1.6446;.038,-1.3886,-1.8994;.2618,.1048,-.4553;-1.0182,-.039,.4887;1.561,.1212,.264;-.0822,2.9515,-.2973;.2927,-2.7764,-.8134;-.9232,.0596,1.9308;1.1289,3.5046,.1025;1.5816,-3.1458,-.4449;-1.2691,3.305,.3352;-.8084,-3.5001,-.3705;-.6334,-1.2795,2.5598;1.1478,4.4257,1.1392;1.7647,-4.2496,.3746;-1.2388,4.2256,1.3729;-.6132,-4.609,.4403;-.0334,4.7852,1.7746;.67,-4.9821,.8151;-.1735,.8006,2.2116;-1.8949,.4373,2.2462;2.047,3.2267,-.3977;2.4348,-2.5839,-.8006;-2.208,2.8686,.0203;-1.8087,-3.2034,-.6573;.3401,-1.6689,2.2596;-.6248,-1.1656,3.645;-1.3984,-2.0145,2.3097;2.0884,4.8609,1.4504;2.7662,-4.5388,.6649;-2.1599,4.5026,1.869;-1.4677,-5.1776,.7833;-.0142,5.5021,2.5853;.8179,-5.8452,1.4511; 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 2013 GEPOL Volume 2203.5091 GEPOL Surface-area 1191.7203 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1830.90426676 1879.94131628 -3710.84558304 -6255.39959070 2544.55400767 -0.02446736 -3656.62785039 1825.72358364 2.00283761 81.000084648443 81.000084648443 162.000169296886 -123.388952460043 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2420.9646 -2420.9116 -2102.8171 -524.4260 -522.7086 -281.2074 -280.9572 -280.9499 -280.0590 -280.0563 -280.0414 -280.0384 -279.9411 -279.9380 -279.9068 -279.9003 -279.8969 -279.8966 -279.2372 -219.5142 -219.4622 -184.1311 -163.8208 -163.7667 -163.7402 -163.6918 -163.5972 -163.5436 -133.8672 -133.8630 -133.8054 -32.2539 -29.8669 -27.1203 -27.1096 -25.2059 -24.8182 -23.9816 -23.7986 -23.7967 -22.9351 -22.2975 -20.6048 -19.7482 -19.7434 -19.4461 -19.0776 -18.1045 -17.1741 -16.9731 -16.1989 -15.8983 -15.4699 -15.4310 -15.3903 -15.1601 -15.0812 -14.4461 -14.3683 -14.3550 -14.0641 -13.7570 -13.6622 -13.5003 -13.0058 -12.7781 -12.6935 -12.1638 -12.1599 -11.9763 -11.9548 -11.7339 -11.6236 -11.3437 -10.8129 -10.0289 -9.6855 -9.5920 -9.5843 -9.4212 -9.1479 0.5940 1.3619 1.3956 1.5167 1.5533 2.8818 2.9918 3.2826 3.6863 3.7131 4.1279 4.1922 4.3891 4.4842 4.6613 4.8371 4.8691 5.2652 5.3611 5.4279 5.5645 5.5818 5.6540 5.7054 5.9513 5.9843 6.1075 6.2357 6.4194 6.6938 6.7944 6.8420 7.2075 7.3715 7.5423 7.7782 8.0880 8.2162 8.2319 8.3489 8.4214 8.5284 8.5750 8.6214 8.9034 8.9456 8.9634 9.1000 9.1851 9.2921 9.3534 9.5970 9.6863 9.8397 10.1259 10.3350 10.5184 10.5677 10.8299 10.9435 11.0674 11.1626 11.2464 11.4388 11.5311 11.6992 11.7961 11.8062 12.0939 12.2250 12.2670 12.5216 12.6307 12.6664 12.8549 12.9168 13.0604 13.1147 13.4906 13.6973 13.7825 13.8183 13.8938 13.9672 14.0602 14.1261 14.2274 14.5270 14.5949 14.6634 14.7159 14.9112 14.9981 15.3230 15.4193 15.4989 15.5982 15.7296 15.8924 15.9716 16.0301 16.1484 16.2329 16.3042 16.4509 16.5435 16.6713 16.7504 17.0696 17.2338 17.4664 17.7025 18.0657 18.2693 18.5164 18.6537 18.9358 18.9987 19.0857 19.2102 19.5356 19.6586 20.1073 20.2899 20.3800 20.6223 20.7146 20.7910 21.0666 21.1892 21.3167 21.4415 21.6208 21.8312 21.8703 22.1561 22.3631 22.4826 22.5857 22.6762 22.8497 22.8884 23.1334 23.1829 23.3604 23.7702 23.9462 24.2724 24.4037 24.4762 24.6039 25.1074 25.1292 25.3916 25.6084 25.8798 25.9630 26.1148 26.4112 26.7473 26.8124 26.9517 27.0584 27.2619 27.5691 27.7063 28.1041 28.2540 28.6364 28.7608 29.0069 29.0802 29.1543 29.3266 29.4232 29.4563 29.6832 29.8001 30.2910 30.3270 30.4847 30.6617 30.7791 31.0969 31.3959 31.6578 31.8004 31.9867 32.0537 32.2319 32.5005 32.6567 32.9318 32.9912 33.1316 33.3417 33.4972 33.6878 34.0735 34.1704 34.3052 34.7720 34.9672 35.0328 35.1951 35.2835 35.5445 35.8002 35.8567 36.0392 36.1611 36.1875 36.4554 36.8153 36.9539 36.9842 37.1660 37.3472 37.5970 37.9997 38.0531 38.1895 38.3676 38.4873 38.5702 38.6671 38.8850 38.9221 38.9537 39.2424 39.3690 39.5082 39.5502 39.8585 39.8887 40.1380 40.1979 40.7795 40.9069 40.9475 41.3122 41.4064 41.6394 42.0285 42.1678 42.3713 42.4285 42.6815 43.0419 43.2058 43.2569 43.3859 43.4688 43.5883 43.6799 43.8351 43.9155 44.0606 44.2730 44.5013 44.6464 44.7861 44.9504 45.0548 45.1200 45.6656 45.8232 46.0337 46.1822 46.3546 46.3652 46.5244 46.6562 46.7508 46.9213 47.1862 47.2802 47.4616 47.6918 48.1392 48.2786 48.4207 48.7395 48.8770 48.9769 49.3022 49.4658 49.5842 49.6986 50.0509 50.3614 50.5648 50.7650 50.9852 51.6101 51.7461 52.0112 52.0549 52.2592 52.5815 52.8330 53.0151 53.1818 53.3557 53.7515 54.1380 54.1969 54.3550 54.7646 55.0120 55.3915 55.4954 55.5372 55.8181 56.3131 56.8488 57.0894 57.2608 57.3294 57.3816 57.4071 57.5007 57.7251 58.0361 58.1355 58.3587 58.4935 58.8686 59.7403 60.0469 60.4062 60.6461 61.1143 61.6381 62.0160 62.2537 62.8401 63.0552 63.5082 63.5769 63.7320 63.8405 64.0512 64.8152 65.0062 65.1547 65.2425 65.3272 65.3986 65.7305 66.0093 66.4034 66.5947 66.8624 67.2697 67.3891 67.5357 67.7152 68.2708 68.6595 69.0292 69.3697 69.6579 70.2210 71.1963 71.6139 71.6287 71.7343 72.1290 72.2446 73.3027 74.1982 74.4682 74.6190 74.8606 75.0321 75.3579 75.6818 75.8460 76.2457 76.5011 76.7286 76.7553 77.1168 77.3180 77.4364 77.4912 77.5411 77.8702 78.1571 78.3365 78.5393 78.6117 78.8220 78.9200 79.4228 79.4370 79.5374 79.7578 79.9228 80.3577 80.6141 80.6939 80.9494 81.3465 81.5878 81.7815 81.8794 82.1010 82.3044 82.5911 82.8126 83.1703 83.2588 83.4125 83.6980 83.8140 84.0296 84.3202 84.5870 85.0359 85.1353 85.3335 85.4078 85.5707 85.6822 85.7270 85.9281 86.1773 86.2516 86.3401 86.4887 86.5924 86.8759 87.0001 87.4677 87.5673 87.6485 87.7317 87.9140 88.1618 88.4333 88.6129 88.8732 89.1994 89.2027 89.2514 89.3949 89.4208 89.5178 89.8993 90.1722 90.2500 90.4057 90.4630 90.6784 90.8142 90.9217 91.0361 91.3633 91.6071 91.7236 92.3292 92.6662 92.9427 92.9856 93.1169 93.3752 93.4362 93.5123 93.6554 93.6926 93.7164 93.7727 94.3181 94.6138 94.8142 94.9629 95.0806 95.1862 95.8184 95.9665 96.0412 96.4072 96.9848 97.1463 97.1660 97.3240 97.4436 97.6933 97.7157 98.2232 98.5065 98.6220 99.1431 99.2007 99.3382 99.5974 99.7317 100.4891 100.6767 100.7394 101.1099 101.6274 101.8798 102.0029 102.1440 102.4718 102.5235 102.6428 102.6767 103.4425 103.6374 103.6654 105.4021 105.4371 105.4610 105.4809 105.5120 105.6237 105.7451 105.7882 105.8778 106.4226 106.4581 106.6271 107.1919 107.2407 107.3171 107.3857 107.5075 107.5586 107.6193 107.7843 107.8721 108.1510 108.5871 108.7500 109.1346 109.2588 109.4054 109.4971 109.6037 109.7596 109.8681 110.4376 110.6541 111.3217 112.0312 112.0865 112.2596 112.9569 113.3079 113.3750 113.9213 114.2598 114.4133 114.5764 114.8175 115.1438 115.2807 115.4761 116.1072 116.2648 116.4246 116.6527 116.9532 117.0294 117.2948 117.3576 117.5895 117.6399 118.2629 118.4452 118.5620 118.6554 118.8018 119.0643 119.2902 119.3602 119.5201 119.6319 120.2715 120.2999 120.4453 120.4787 121.0230 121.2984 121.4161 121.6378 121.6913 121.8952 121.9952 122.1329 122.9367 123.1950 125.2274 125.2584 126.4063 126.4698 127.2335 127.8260 128.5311 128.5676 128.6543 128.7923 129.0022 129.2337 129.3081 129.6209 129.9420 130.1896 130.2245 130.3735 131.3443 131.3998 131.8236 131.8626 132.4539 132.4747 132.9870 133.0007 133.5332 133.8845 134.0227 134.2887 134.8873 135.0579 135.2388 135.3881 136.7820 137.7089 137.7685 137.9653 138.1184 138.3839 138.4059 138.7441 141.2853 141.3314 142.0794 142.3583 143.1838 143.3593 143.6565 143.8581 143.8941 144.1213 144.2053 144.2140 144.4596 144.8023 145.8453 146.3093 146.3680 146.4750 147.5558 148.1812 148.3367 148.3821 148.3904 148.4956 148.7609 148.8601 148.9904 149.2495 150.1571 150.3334 150.5909 150.7868 150.8513 151.1277 152.0283 152.8184 154.1475 154.3309 154.4694 154.7689 156.1079 156.5872 156.6030 157.1120 157.3024 157.4103 158.5457 158.9735 159.0944 161.9527 163.2439 164.6186 164.6461 165.6050 165.7606 167.3401 167.3714 169.1963 170.1208 170.7990 170.9361 175.0595 176.0881 176.5580 177.6433 181.6753 181.8676 183.4031 185.4870 186.3417 187.3970 187.6974 188.0315 188.6227 188.8162 190.2486 190.4416 191.0086 191.8842 192.1271 192.1468 196.4174 196.9580 197.7904 199.8531 213.6475 218.3613 235.1099 247.6553 247.8002 255.2058 258.5047 260.6875 262.8882 446.6788 540.9708 541.9697 616.1723 617.3553 629.1028 629.1990 633.7007 633.8057 634.5459 634.5518 636.0045 636.1655 637.4687 647.1672 656.2648 656.3391 1195.6446 1203.3686 -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 S S P O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.147787 -0.141628 0.686192 -0.344726 -0.604729 0.080525 0.100440 0.060233 -0.139842 -0.147283 -0.131611 -0.143806 -0.263674 -0.160110 -0.158941 -0.159545 -0.161946 -0.125606 -0.120141 0.098946 0.109756 0.145022 0.143709 0.144831 0.140986 0.081664 0.107832 0.090777 0.159926 0.159004 0.159849 0.159864 0.160864 0.160953 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 S S P O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 16.1478 16.1416 14.3138 8.3447 8.6047 5.9195 5.8996 5.9398 6.1398 6.1473 6.1316 6.1438 6.2637 6.1601 6.1589 6.1595 6.1619 6.1256 6.1201 0.9011 0.8902 0.8550 0.8563 0.8552 0.8590 0.9183 0.8922 0.9092 0.8401 0.8410 0.8402 0.8401 0.8391 0.8390 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 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 -0.1478 -0.1416 0.6862 -0.3447 -0.6047 0.0805 0.1004 0.0602 -0.1398 -0.1473 -0.1316 -0.1438 -0.2637 -0.1601 -0.1589 -0.1595 -0.1619 -0.1256 -0.1201 0.0989 0.1098 0.1450 0.1437 0.1448 0.1410 0.0817 0.1078 0.0908 0.1599 0.1590 0.1598 0.1599 0.1609 0.1610 2.2843 2.2966 5.4251 2.0712 1.9783 3.6935 3.6735 3.8122 3.9561 3.9492 3.9062 3.9164 3.9567 3.9250 3.9270 3.9167 3.9031 3.8841 3.8749 0.9988 0.9901 1.0054 1.0095 1.0068 1.0090 1.0094 1.0116 1.0007 0.9893 0.9901 0.9891 0.9890 0.9885 0.9882 2.2843 2.2966 5.4251 2.0712 1.9783 3.6935 3.6735 3.8122 3.9561 3.9492 3.9062 3.9164 3.9567 3.9250 3.9270 3.9167 3.9031 3.8841 3.8749 0.9988 0.9901 1.0054 1.0095 1.0068 1.0090 1.0094 1.0116 1.0007 0.9893 0.9901 0.9891 0.9890 0.9885 0.9882 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.1289 0.9200 1.1380 0.9268 1.1782 1.8388 0.8291 1.3659 1.3392 1.3569 1.3409 0.9701 0.9930 0.9704 1.4310 0.9784 1.4374 0.9780 1.4199 0.9913 1.4153 0.9943 0.9847 0.9875 0.9902 1.4038 0.9790 1.4022 0.9796 1.4075 0.9803 1.4033 0.9840 0.9761 0.9769 0 2 0 5 1 2 1 6 2 3 2 4 3 7 5 8 5 10 6 9 6 11 7 12 7 19 7 20 8 13 8 21 9 14 9 22 10 15 10 23 11 16 11 24 12 25 12 26 12 27 13 17 13 28 14 18 14 29 15 17 15 30 16 18 16 31 17 32 18 33 -0.018599331 -1830.922866087370 -2.45484 1.34770 -1.10714 -3.76433 3.58854 -0.17579 18.47048 -16.79689 1.67359 2.01434 5.12005