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 P O O O O 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 H H 1 1 2 3 3 3 3 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 5 5 303.2297609999998 AuxInfo=1/0/N:17,18,19,16,15,13,14,11,12,9,8,10,7,5,6,4,3,2,1/E:(2,3)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.1,17.4,18.1/rA:36nSS1P4OOOO1CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s1;s8;s4s7s8;s9;s9;s11;s12;s13s14;s4;s16;s5;s6;s8;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.4484,.0788,1.074;1.8164,.7604,-1.9808;2.0745,.7598,-.0737;-.225,-2.6061,.0284;3.318,-.0644,.4959;2.4578,2.1464,.6179;-2.4059,-2.1414,-.0348;-.825,-.3379,-.177;-1.9715,.6267,-.1169;-1.2553,-1.7897,-.0336;-2.7854,.7188,1.0108;-2.2148,1.4649,-1.1981;-3.8249,1.6335,1.0498;-3.2589,2.3808,-1.1603;-4.0665,2.4657,-.0374;-.4904,-4.0207,.0936;.8333,-4.7358,.1681;3.43,-1.4603,.2048;1.6242,3.2913,.4203;-.3334,-.2609,-1.1558;-2.6104,.0784,1.8675;-1.5861,1.404,-2.0784;-4.4521,1.6959,1.9297;-3.4379,3.0263,-2.0105;-4.8809,3.1782,-.0052;-1.1014,-4.2357,.9723;-1.0502,-4.3256,-.7929;.6521,-5.8105,.1968;1.4552,-4.5279,-.703;1.3881,-4.4704,1.0685;2.6052,-2.0209,.6473;4.365,-1.7966,.6449;3.4535,-1.6412,-.8705;2.0699,4.1015,.9912;.6121,3.1127,.7878;1.5829,3.5723,-.6324; 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 1124 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 860 ENuc 2002.3935105146 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 7.806e-06 Time for diagonalization 0.289 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.447 sec 16 16 15 8 8 8 8 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 1 1 303.2297609999998 AuxInfo=1/0/N:17,18,19,16,15,13,14,11,12,9,8,10,7,5,6,4,3,2,1/E:(2,3)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.1,17.4,18.1/rA:36nSS1P4OOOO1CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s1;s8;s4s7s8;s9;s9;s11;s12;s13s14;s4;s16;s5;s6;s8;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.4484,.0788,1.074;1.8164,.7604,-1.9808;2.0745,.7598,-.0737;-.225,-2.6061,.0284;3.318,-.0644,.4959;2.4578,2.1464,.6179;-2.4059,-2.1414,-.0348;-.825,-.3379,-.177;-1.9715,.6267,-.1169;-1.2553,-1.7897,-.0336;-2.7854,.7188,1.0108;-2.2148,1.4649,-1.1981;-3.8249,1.6335,1.0498;-3.2589,2.3808,-1.1603;-4.0665,2.4657,-.0374;-.4904,-4.0207,.0936;.8333,-4.7358,.1681;3.43,-1.4603,.2048;1.6242,3.2913,.4203;-.3334,-.2609,-1.1558;-2.6104,.0784,1.8675;-1.5861,1.404,-2.0784;-4.4521,1.6959,1.9297;-3.4379,3.0263,-2.0105;-4.8809,3.1782,-.0052;-1.1014,-4.2357,.9723;-1.0502,-4.3256,-.7929;.6521,-5.8105,.1968;1.4552,-4.5279,-.703;1.3881,-4.4704,1.0685;2.6052,-2.0209,.6473;4.365,-1.7966,.6449;3.4535,-1.6412,-.8705;2.0699,4.1015,.9912;.6121,3.1127,.7878;1.5829,3.5723,-.6324; 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" 303.2297609999998 AuxInfo=1/0/N:17,18,19,16,15,13,14,11,12,9,8,10,7,5,6,4,3,2,1/E:(2,3)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.1,17.4,18.1/rA:36nSS1P4OOOO1CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s1;s8;s4s7s8;s9;s9;s11;s12;s13s14;s4;s16;s5;s6;s8;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.4484,.0788,1.074;1.8164,.7604,-1.9808;2.0745,.7598,-.0737;-.225,-2.6061,.0284;3.318,-.0644,.4959;2.4578,2.1464,.6179;-2.4059,-2.1414,-.0348;-.825,-.3379,-.177;-1.9715,.6267,-.1169;-1.2553,-1.7897,-.0336;-2.7854,.7188,1.0108;-2.2148,1.4649,-1.1981;-3.8249,1.6335,1.0498;-3.2589,2.3808,-1.1603;-4.0665,2.4657,-.0374;-.4904,-4.0207,.0936;.8333,-4.7358,.1681;3.43,-1.4603,.2048;1.6242,3.2913,.4203;-.3334,-.2609,-1.1558;-2.6104,.0784,1.8675;-1.5861,1.404,-2.0784;-4.4521,1.6959,1.9297;-3.4379,3.0263,-2.0105;-4.8809,3.1782,-.0052;-1.1014,-4.2357,.9723;-1.0502,-4.3256,-.7929;.6521,-5.8105,.1968;1.4552,-4.5279,-.703;1.3881,-4.4704,1.0685;2.6052,-2.0209,.6473;4.365,-1.7966,.6449;3.4535,-1.6412,-.8705;2.0699,4.1015,.9912;.6121,3.1127,.7878;1.5829,3.5723,-.6324; 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 2065 GEPOL Volume 2252.8651 GEPOL Surface-area 1206.1766 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1906.36877218 2002.39351051 -3908.76228269 -6605.25345105 2696.49116835 -0.02545808 -3807.32464924 1900.95587706 2.00284746 84.000038349524 84.000038349524 168.000076699048 -128.465664710488 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2420.9720 -2419.6058 -2103.2382 -524.8551 -524.6062 -524.5982 -523.3077 -283.6239 -281.3344 -281.1571 -281.0503 -281.0406 -280.2113 -279.7921 -279.7858 -279.7479 -279.7385 -279.7217 -279.3272 -219.5169 -218.1910 -184.5180 -163.8249 -163.7424 -163.5975 -162.4945 -162.3457 -162.3408 -134.2509 -134.2497 -134.2016 -33.8688 -32.9016 -31.7277 -31.3371 -27.0208 -25.7944 -24.3989 -24.1631 -23.5940 -23.2008 -22.5166 -21.8802 -21.8625 -20.5835 -19.6377 -19.1439 -18.5256 -18.3401 -17.1721 -17.0031 -16.9782 -16.6170 -16.2191 -16.1205 -15.9661 -15.4754 -15.3949 -14.9452 -14.7804 -14.7701 -14.4200 -14.1630 -14.0589 -13.8367 -13.6379 -13.2218 -12.9458 -12.5577 -12.4781 -12.4152 -12.1850 -12.1174 -11.9995 -11.7133 -11.3613 -11.2107 -11.0750 -10.6727 -10.0386 -9.5238 -9.4447 -9.3783 -9.0277 1.0827 1.5808 1.7942 1.8915 2.5861 3.1813 3.2241 3.5614 3.7080 3.9677 4.0926 4.4305 4.6125 4.7813 4.8130 4.8844 5.0295 5.1927 5.3255 5.4620 5.5154 5.6386 5.7310 5.7595 5.7885 5.9651 6.1308 6.1477 6.4255 6.5081 6.8340 6.9156 7.1728 7.4969 7.5355 7.7068 7.9368 7.9848 8.0564 8.1690 8.2411 8.4092 8.4192 8.7113 8.7465 8.8310 8.8797 9.0404 9.2759 9.3781 9.4373 9.6794 9.7145 10.0434 10.1411 10.4411 10.6703 10.7972 10.9243 11.0749 11.1348 11.2621 11.4882 11.5254 11.7948 11.8572 12.0148 12.0670 12.2720 12.3293 12.5001 12.7161 12.7942 13.0103 13.0677 13.2249 13.2563 13.3342 13.5350 13.5945 13.7307 13.8531 13.9828 14.0769 14.1158 14.2075 14.2587 14.4219 14.5258 14.6519 14.8247 14.8777 15.0027 15.0839 15.3017 15.4216 15.5859 15.6867 15.8283 15.9961 16.0501 16.2200 16.3202 16.3620 16.5935 16.7258 16.8708 16.9827 17.2534 17.4822 17.6000 17.7670 17.9007 18.1677 18.3580 18.5175 18.9850 19.1089 19.2352 19.3190 19.4775 19.5355 19.7878 19.9106 20.1561 20.3758 20.4061 20.4828 20.9337 21.0570 21.2567 21.4610 21.4988 21.6838 21.8698 22.0909 22.1596 22.4919 22.8165 23.0887 23.2487 23.3049 23.5967 23.6642 23.9588 24.0646 24.2435 24.3573 24.4988 24.6302 24.9809 25.0316 25.3222 25.4927 25.7594 25.9206 25.9791 26.2071 26.2804 26.6120 26.7749 26.8478 27.1789 27.2380 27.5066 27.6367 27.8948 27.9853 28.1233 28.2003 28.3985 28.5341 28.6954 28.9483 29.0416 29.2133 29.4389 29.5521 29.7368 29.9315 30.1097 30.1715 30.2539 30.5920 30.6947 30.8273 30.8932 31.2013 31.3775 31.6670 31.8970 32.0980 32.2851 32.6259 32.7163 32.8247 32.9746 33.2533 33.5203 33.5626 33.6653 33.9231 34.2770 34.4097 34.5715 34.8301 34.9088 35.1232 35.4992 35.6522 35.7851 36.0723 36.1189 36.3960 36.5881 37.0241 37.2318 37.5031 37.6861 37.8245 37.9499 38.1123 38.4789 38.6258 38.8616 39.0539 39.2778 39.4409 39.5704 39.7837 39.8825 40.1799 40.2406 40.2755 40.6404 40.7955 41.0606 41.1191 41.3659 41.4664 41.6193 41.7689 41.8879 42.0294 42.1105 42.2093 42.2839 42.3212 42.5048 42.7771 42.8258 42.9760 43.1774 43.3254 43.4409 43.6846 43.8906 44.1533 44.2374 44.2956 44.4260 44.5968 44.6980 44.9047 44.9996 45.3931 45.6233 45.6935 45.8925 46.0551 46.2241 46.2810 46.5756 46.7516 47.0229 47.2749 47.3198 47.6281 47.6981 47.9147 48.0187 48.2759 48.4588 48.6348 48.8231 49.1369 49.2319 49.7025 49.9729 50.1232 50.2023 50.4646 50.5836 50.7437 51.0866 51.3384 51.6329 51.8595 52.0815 52.2479 52.8335 53.1815 53.3466 53.8276 53.9242 54.0319 54.5612 54.7935 55.0288 55.1638 55.3982 55.6905 55.8007 56.1038 56.3733 56.5689 56.8780 57.1215 57.2089 57.8825 57.9438 58.0688 58.3516 58.6651 58.7075 59.1157 59.6291 59.8121 60.1944 60.2471 60.5712 60.6495 60.9744 61.1727 61.8349 62.2550 62.5505 62.6959 62.9569 63.1479 63.2685 63.7151 63.9986 64.2146 64.4767 64.6619 64.9603 65.3376 65.6900 66.0373 66.3387 66.5838 66.8882 67.3417 67.7337 67.8505 68.0208 68.1542 69.0868 69.1476 69.5674 69.9616 70.4332 70.7950 71.3398 71.5241 71.6985 71.9676 71.9877 72.1857 72.6739 72.8836 73.2239 73.4106 73.9248 74.1137 74.2091 74.5987 74.9754 75.2563 75.5594 75.8691 76.2379 76.4290 76.4964 76.7791 77.0656 77.0920 77.3084 77.6857 78.0539 78.2961 78.7253 78.9610 79.0224 79.1962 79.2738 79.3984 79.5473 79.5799 79.7162 79.8986 80.3498 80.5103 80.7591 80.9037 80.9521 81.1256 81.5210 81.6521 81.7818 81.8954 82.0190 82.4459 82.5802 82.7823 83.2521 83.2894 83.4156 83.6108 83.7168 84.0271 84.1582 84.2871 84.4528 84.6159 84.7398 85.0549 85.2188 85.3831 85.6428 85.7441 85.8734 85.9733 86.0570 86.1256 86.4046 86.6990 86.9932 87.3410 87.4627 87.6631 87.9644 88.1064 88.2467 88.3426 88.4448 88.5451 89.0180 89.1338 89.2114 89.3354 89.6894 89.8649 90.0658 90.2513 90.4485 90.5829 91.1930 91.6574 92.0123 92.2622 92.4849 92.9072 93.0676 93.2441 93.2772 93.3305 93.5190 93.5769 93.7041 93.8514 94.0502 94.2577 94.5532 94.9234 95.1370 95.3617 95.5392 96.0066 96.4113 96.5169 96.6479 97.2942 97.4099 97.5651 97.6253 97.8048 97.9248 97.9797 98.2886 98.6278 98.7052 98.9024 99.3917 99.5298 99.7887 100.2511 100.3878 100.6216 100.8006 100.8740 100.9498 101.1041 101.4515 101.6664 101.8638 102.1292 102.3203 102.4096 102.7728 103.0987 103.2436 103.5247 104.0160 104.0689 104.4513 104.7953 105.3871 105.5599 105.6208 105.7644 106.1044 106.2243 106.2928 106.5121 106.5807 106.6474 106.8503 106.9937 107.1514 107.2960 107.6151 107.6772 107.8660 108.2387 108.4628 108.8100 108.9668 109.1518 109.7975 110.0213 110.2180 110.4626 110.7768 111.1484 111.3046 111.5733 111.8648 111.9979 112.3207 112.8799 112.9925 113.3445 113.4781 113.6025 113.7152 114.1284 114.3412 114.7042 114.8421 114.8765 115.0521 115.2295 115.7311 115.9273 116.5153 116.6237 116.8050 116.9991 117.2208 117.3840 117.5884 117.6704 117.9568 118.0976 118.2401 118.7124 118.8018 119.0333 119.1659 119.2780 119.4886 119.6470 119.8674 120.3922 120.5297 120.9791 121.3223 121.6012 121.9385 122.1126 123.2809 123.3739 124.3840 124.7277 124.8978 125.6875 126.1173 126.1583 126.3982 126.4950 126.7284 126.8281 127.2884 127.3898 127.6829 127.9145 129.0679 129.4080 129.5523 130.4529 130.6100 130.9141 132.1863 132.5397 132.6282 132.8197 133.1925 133.2237 133.4591 133.7607 133.9536 134.4868 134.8144 135.6026 136.6908 136.7983 136.8808 137.0180 137.1652 137.4462 137.5053 138.2748 138.5592 138.6269 138.7898 139.0619 139.3294 139.4613 139.5566 140.1793 141.3526 141.6260 142.1054 142.9061 142.9524 143.3245 143.7075 144.0848 144.3906 144.8122 144.9311 145.1289 145.4063 145.5644 146.2155 146.7408 147.1551 147.4339 147.7609 147.8399 147.8658 148.1773 148.2748 148.4906 148.5784 148.9851 149.2536 149.4623 150.5902 150.7696 151.0855 151.2679 151.5174 152.3713 152.7253 153.0351 153.2621 153.2847 153.7368 154.4860 154.7416 154.9116 154.9626 155.2365 155.3053 155.6543 156.7993 157.3508 157.5037 158.0526 158.9603 159.0893 159.6094 161.6608 161.6995 162.4735 163.0973 163.2468 165.1173 165.2944 167.2302 167.5700 167.6635 167.9712 168.2141 168.5225 168.8894 171.0960 171.9451 172.8244 172.9493 173.5596 176.8096 178.7148 180.8986 181.0303 182.0431 183.0558 183.4939 183.7402 184.9645 186.1314 186.3819 186.7876 187.3634 187.6622 187.9778 188.6409 188.9376 189.2352 189.8691 190.3671 191.2765 191.4177 192.1180 192.6134 193.6329 195.2254 195.7886 196.5785 196.9409 198.1955 199.4395 201.4020 204.7102 206.4511 210.3873 220.2642 230.2994 247.2528 247.5550 249.3808 255.3270 258.5633 261.8549 430.5076 519.7293 531.8120 618.4488 628.4743 632.8973 634.8651 636.2775 636.9185 637.7381 642.1672 642.6274 643.0738 646.7726 659.1126 1198.2352 1198.9807 1201.3877 1209.1177 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 P O O O O 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 H H -0.161958 -0.428654 0.665375 -0.266827 -0.334215 -0.331604 -0.429023 0.123623 0.063880 0.369763 -0.221513 -0.205891 -0.139928 -0.151519 -0.165684 0.038444 -0.269954 -0.098763 -0.113448 0.133778 0.136844 0.134129 0.157059 0.156804 0.157654 0.098346 0.100440 0.100762 0.091891 0.091590 0.096664 0.130506 0.113225 0.131787 0.110524 0.115893 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 P O O O O 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 H H 16.1620 16.4287 14.3346 8.2668 8.3342 8.3316 8.4290 5.8764 5.9361 5.6302 6.2215 6.2059 6.1399 6.1515 6.1657 5.9616 6.2700 6.0988 6.1134 0.8662 0.8632 0.8659 0.8429 0.8432 0.8423 0.9017 0.8996 0.8992 0.9081 0.9084 0.9033 0.8695 0.8868 0.8682 0.8895 0.8841 16.0000 16.0000 15.0000 8.0000 8.0000 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 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 -0.1620 -0.4287 0.6654 -0.2668 -0.3342 -0.3316 -0.4290 0.1236 0.0639 0.3698 -0.2215 -0.2059 -0.1399 -0.1515 -0.1657 0.0384 -0.2700 -0.0988 -0.1134 0.1338 0.1368 0.1341 0.1571 0.1568 0.1577 0.0983 0.1004 0.1008 0.0919 0.0916 0.0967 0.1305 0.1132 0.1318 0.1105 0.1159 2.2968 2.0313 5.3922 2.1530 2.1174 2.1129 2.0779 3.6803 3.4987 4.2351 3.9939 3.9626 3.9088 3.9184 3.9115 3.8461 3.9617 3.8620 3.8532 1.0735 1.0116 1.0135 0.9913 0.9920 0.9903 0.9954 0.9955 1.0081 1.0019 0.9997 0.9975 0.9933 0.9981 0.9927 0.9920 0.9974 2.2968 2.0313 5.3922 2.1530 2.1174 2.1129 2.0779 3.6803 3.4987 4.2351 3.9939 3.9626 3.9088 3.9184 3.9115 3.8461 3.9617 3.8620 3.8532 1.0735 1.0116 1.0135 0.9913 0.9920 0.9903 0.9954 0.9955 1.0081 1.0019 0.9997 0.9975 0.9933 0.9981 0.9927 0.9920 0.9974 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0941 0.9096 1.7935 1.1947 1.1945 1.2403 0.8555 0.8800 0.8756 1.9423 0.8630 0.9749 0.9486 1.3051 1.3226 1.4763 0.9894 1.4442 0.9908 1.3904 0.9799 1.4228 0.9815 0.9791 0.9743 0.9814 0.9845 0.9868 0.9901 0.9906 0.9756 0.9767 0.9781 0.9772 0.9716 0.9780 0 2 0 7 1 2 2 4 2 5 3 9 3 15 4 17 5 18 6 9 7 8 7 9 7 19 8 10 8 11 10 12 10 20 11 13 11 21 12 14 12 22 13 14 13 23 14 24 15 16 15 25 15 26 16 27 16 28 16 29 17 30 17 31 17 32 18 33 18 34 18 35 -0.018178325 -1906.386950504736 -3.44194 3.76823 0.32629 -9.18904 8.63400 -0.55503 1.38715 -0.81766 0.56949 0.85956 2.18484