Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 28 29 30 31 32 33 34 35 36 S S P O O O N N N 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 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 329.2504609999998 AuxInfo=1/0/N:20,21,16,17,18,19,14,15,10,11,13,12,9,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,14.2,16.1,19.4,20.1/rA:37nSS1P4OOO1NN2N2CC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s8;s1s7;;s6s7s11;s9s11;s11;s13;s4;s5;s14;s15s18;s16;s17;s10;s10;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:1.1855,1.0324,-1.6047;3.5473,-1.2118,-1.1291;2.1692,-.2004,-.2479;.9525,-1.0092,.3987;2.6274,.7098,.9878;-1.9631,1.2797,-2.155;-1.069,1.2905,-.0772;-1.0486,.9699,1.2272;-1.9539,.277,1.7263;.0866,2.0203,-.5283;-3.076,.0954,-.4191;-2.0365,.9227,-.9967;-2.9857,-.2016,.9409;-4.1254,-.4144,-1.1832;-3.9477,-1.0135,1.546;1.203,-1.9854,1.4366;3.9428,1.2878,1.094;-5.0696,-1.2171,-.5798;-4.9794,-1.5161,.7841;.0032,-2.8882,1.5474;4.1807,2.4035,.1065;-.2117,2.8769,-1.1303;.6241,2.3835,.3432;-4.1916,-.1831,-2.2378;-3.8647,-1.2385,2.6011;2.0958,-2.5641,1.1863;1.3881,-1.4628,2.3766;3.9969,1.6573,2.117;4.6909,.5005,.9822;-5.8855,-1.6211,-1.164;-5.7262,-2.1505,1.2428;.1993,-3.6423,2.3104;-.8909,-2.3403,1.8455;-.198,-3.4066,.6095;4.2195,2.0428,-.9215;3.4163,3.1776,.1777;5.1436,2.8661,.327; 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 1211 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 180 Dim 908 ENuc 2282.7901264485 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 7.147e-06 Time for diagonalization 0.383 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.343 sec Total time needed 0.730 sec 16 16 15 8 8 8 7 7 7 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 1 329.2504609999998 AuxInfo=1/0/N:20,21,16,17,18,19,14,15,10,11,13,12,9,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,14.2,16.1,19.4,20.1/rA:37nSS1P4OOO1NN2N2CC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s8;s1s7;;s6s7s11;s9s11;s11;s13;s4;s5;s14;s15s18;s16;s17;s10;s10;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:1.1855,1.0324,-1.6047;3.5473,-1.2118,-1.1291;2.1692,-.2004,-.2479;.9525,-1.0092,.3987;2.6274,.7098,.9878;-1.9631,1.2797,-2.155;-1.069,1.2905,-.0772;-1.0486,.9699,1.2272;-1.9539,.277,1.7263;.0866,2.0203,-.5283;-3.076,.0954,-.4191;-2.0365,.9227,-.9967;-2.9857,-.2016,.9409;-4.1254,-.4144,-1.1832;-3.9477,-1.0135,1.546;1.203,-1.9854,1.4366;3.9428,1.2878,1.094;-5.0696,-1.2171,-.5798;-4.9794,-1.5161,.7841;.0032,-2.8882,1.5474;4.1807,2.4035,.1065;-.2117,2.8769,-1.1303;.6241,2.3835,.3432;-4.1916,-.1831,-2.2378;-3.8647,-1.2385,2.6011;2.0958,-2.5641,1.1863;1.3881,-1.4628,2.3766;3.9969,1.6573,2.117;4.6909,.5005,.9822;-5.8855,-1.6211,-1.164;-5.7262,-2.1505,1.2428;.1993,-3.6423,2.3104;-.8909,-2.3403,1.8455;-.198,-3.4066,.6095;4.2195,2.0428,-.9215;3.4163,3.1776,.1777;5.1436,2.8661,.327; 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" 329.2504609999998 AuxInfo=1/0/N:20,21,16,17,18,19,14,15,10,11,13,12,9,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,14.2,16.1,19.4,20.1/rA:37nSS1P4OOO1NN2N2CC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s8;s1s7;;s6s7s11;s9s11;s11;s13;s4;s5;s14;s15s18;s16;s17;s10;s10;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:1.1855,1.0324,-1.6047;3.5473,-1.2118,-1.1291;2.1692,-.2004,-.2479;.9525,-1.0092,.3987;2.6274,.7098,.9878;-1.9631,1.2797,-2.155;-1.069,1.2905,-.0772;-1.0486,.9699,1.2272;-1.9539,.277,1.7263;.0866,2.0203,-.5283;-3.076,.0954,-.4191;-2.0365,.9227,-.9967;-2.9857,-.2016,.9409;-4.1254,-.4144,-1.1832;-3.9477,-1.0135,1.546;1.203,-1.9854,1.4366;3.9428,1.2878,1.094;-5.0696,-1.2171,-.5798;-4.9794,-1.5161,.7841;.0032,-2.8882,1.5474;4.1807,2.4035,.1065;-.2117,2.8769,-1.1303;.6241,2.3835,.3432;-4.1916,-.1831,-2.2378;-3.8647,-1.2385,2.6011;2.0958,-2.5641,1.1863;1.3881,-1.4628,2.3766;3.9969,1.6573,2.117;4.6909,.5005,.9822;-5.8855,-1.6211,-1.164;-5.7262,-2.1505,1.2428;.1993,-3.6423,2.3104;-.8909,-2.3403,1.8455;-.198,-3.4066,.6095;4.2195,2.0428,-.9215;3.4163,3.1776,.1777;5.1436,2.8661,.327; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 2138 GEPOL Volume 2378.5606 GEPOL Surface-area 1240.6056 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1994.76998279 2282.79012645 -4277.56010924 -7282.55097742 3004.99086818 -0.02936020 -3983.85051230 1989.08052950 2.00286034 89.999919113987 89.999919113987 179.999838227975 -136.739458379009 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2420.9521 -2419.3957 -2103.1227 -524.4436 -524.4088 -523.1369 -395.3529 -395.1953 -393.9974 -283.2602 -281.8999 -281.2842 -281.1999 -281.1948 -280.6311 -280.2946 -280.2660 -280.2132 -280.2043 -279.2801 -279.2760 -219.4953 -217.9808 -184.3976 -163.8126 -163.7103 -163.5770 -162.2860 -162.1345 -162.1309 -134.1336 -134.1235 -134.0853 -33.7625 -32.6749 -32.1110 -31.5290 -29.3728 -27.4224 -25.3925 -25.0962 -24.6047 -24.0826 -23.7837 -23.1281 -22.4191 -22.0270 -20.9532 -20.5628 -20.1392 -19.9876 -18.9597 -18.2075 -17.7652 -17.1711 -17.0045 -16.8337 -16.1864 -16.0932 -15.9959 -15.6275 -15.3326 -15.1473 -14.8746 -14.8118 -14.6122 -14.5776 -14.1410 -13.9313 -13.6057 -13.3377 -13.2869 -13.1061 -12.8948 -12.8241 -12.6319 -12.5212 -12.2958 -11.8621 -11.6784 -11.2387 -10.9926 -10.8779 -10.7924 -10.0205 -9.8895 -9.8426 -9.4198 -9.2480 -9.1188 -0.1065 0.2667 2.1864 2.2272 2.4376 2.8650 3.2502 3.6396 3.6980 3.7226 4.0018 4.1533 4.3861 4.5338 4.6649 4.8205 4.9232 5.0851 5.2007 5.2262 5.2704 5.4343 5.5452 5.7334 5.7713 5.8703 6.0356 6.2153 6.3899 6.5949 6.7641 6.9371 6.9889 7.1854 7.2398 7.3474 7.5036 7.6288 7.8475 7.9422 7.9930 8.1499 8.3641 8.3782 8.4919 8.6102 8.6829 8.7326 8.9269 8.9896 9.2519 9.3710 9.4456 9.5968 9.7191 9.8745 9.9562 10.1931 10.3041 10.4268 10.5178 10.5662 10.9510 11.1043 11.2179 11.5833 11.6320 11.8660 12.0125 12.0572 12.1998 12.3265 12.4647 12.5002 12.5775 12.7797 12.8821 13.0646 13.2047 13.2888 13.3052 13.4572 13.5530 13.5869 13.6750 13.7587 13.8337 13.9799 14.0592 14.0875 14.3763 14.4344 14.6588 14.6718 14.8934 15.0005 15.0191 15.1883 15.2172 15.3109 15.3471 15.4863 15.5534 15.6901 15.8493 15.9780 16.1489 16.3017 16.3382 16.4871 16.7975 16.9418 17.0991 17.2960 17.4537 17.4716 17.5687 17.8411 17.9335 18.0182 18.2668 18.5242 18.6826 18.9142 19.1933 19.2970 19.4455 19.5104 19.6630 19.7539 20.0904 20.2235 20.4412 20.6046 20.7424 20.9392 21.1119 21.2003 21.3001 21.4750 21.7088 21.7529 21.9183 22.2756 22.3686 22.5058 22.7130 22.8148 22.9562 23.1584 23.5811 23.6413 23.8109 23.9679 24.0256 24.2753 24.3167 24.5651 24.7070 25.0205 25.0934 25.1231 25.2883 25.5458 25.8108 26.0873 26.2792 26.4395 26.6226 26.7728 26.8362 27.0645 27.2672 27.3887 27.5055 27.7444 27.9885 28.2002 28.3653 28.6918 28.7931 28.9223 28.9873 29.1971 29.4231 29.5352 29.8043 29.8318 30.0979 30.2501 30.4137 30.6125 30.9594 31.0654 31.3168 31.4976 31.7488 31.8950 32.0132 32.1598 32.3098 32.4530 32.6614 33.0084 33.1861 33.2446 33.3892 33.4608 33.6333 33.7547 34.0596 34.0985 34.2568 34.4342 34.5606 34.9430 35.1224 35.2639 35.4550 35.6083 35.7153 35.9423 36.1232 36.1607 36.4063 36.8560 36.9903 37.2042 37.2126 37.6041 37.9103 38.0292 38.0506 38.2967 38.6565 38.9346 38.9949 39.2521 39.4560 39.6141 39.6749 39.7880 40.1345 40.4977 40.5679 40.7055 40.9038 41.0162 41.2607 41.4550 41.5233 41.6322 41.7829 41.9181 42.1123 42.1679 42.2995 42.5377 42.7247 42.7777 43.0117 43.0374 43.1458 43.2414 43.4178 43.5195 43.7121 43.9794 44.1186 44.2368 44.3829 44.5975 44.8539 45.0358 45.0703 45.1708 45.3019 45.5018 45.5800 45.6523 45.7547 46.0256 46.1898 46.3366 46.5790 46.6643 46.7505 46.8986 47.0124 47.3999 47.5097 47.6430 47.8725 48.0110 48.1978 48.4398 48.4728 48.7969 48.9895 49.2141 49.2629 49.5899 49.6394 49.8676 50.0163 50.1167 50.3632 50.5529 50.8341 51.0193 51.2568 51.3678 52.1655 52.2182 52.3276 52.8667 52.9149 52.9993 53.5667 54.0101 54.1316 54.4319 54.7271 54.9148 55.0013 55.2261 55.3660 55.5542 55.9250 56.2101 56.5562 56.8547 56.8681 57.2691 57.4118 57.5514 57.7408 57.8711 58.0479 58.4051 58.5596 58.7792 59.2619 59.5745 59.8681 60.0131 60.1971 60.5665 60.7488 61.3933 61.4264 61.7369 62.0423 62.1647 62.7358 62.8491 63.1145 63.5664 64.0004 64.0500 64.2258 64.6613 65.0218 65.1539 65.2090 65.3250 65.6679 65.8221 66.3049 66.6324 66.9940 67.0435 67.2884 67.4247 67.4875 67.8625 68.5800 68.6158 69.3585 69.4207 69.8570 70.1220 70.3030 70.7323 70.7671 71.1542 71.4548 71.7899 71.9906 72.4402 72.6733 73.3293 73.4180 73.6648 73.7691 74.2281 74.2769 74.4943 74.7081 74.9546 75.0876 75.4270 75.6932 75.7909 76.0029 76.0707 76.3812 76.6119 76.8969 77.2885 77.7492 77.8449 78.1618 78.5116 78.6633 78.9217 79.1229 79.4416 79.5443 79.8158 79.8900 80.3958 80.4843 80.5963 80.7686 80.9643 81.0295 81.0603 81.1868 81.3859 81.8135 82.0876 82.2398 82.5650 82.6949 82.8768 83.2629 83.2940 83.4970 83.5577 83.9762 84.0832 84.1791 84.3509 84.5533 84.7282 85.0490 85.1552 85.4050 85.5884 85.6381 85.8075 85.9270 86.0270 86.2555 86.3116 86.5066 86.7235 86.9408 87.0710 87.5586 87.6115 87.9851 88.1824 88.2209 88.3641 88.4707 88.6696 88.8775 88.9649 89.0242 89.1229 89.3758 89.7461 90.0546 90.1599 90.2465 90.3894 90.4919 90.7085 90.8925 90.9829 91.2138 91.3838 91.6321 91.8874 92.2021 92.2312 92.5482 93.0638 93.4437 93.9785 94.0607 94.2026 94.2858 94.4207 94.6761 94.7569 95.0298 95.2381 95.3409 95.5544 96.0380 96.1705 96.2525 96.8091 97.1285 97.3831 97.4373 97.5916 97.7456 98.0956 98.2534 98.6183 98.7099 98.7446 98.8962 99.1352 99.6707 99.8666 99.8984 100.3406 100.4965 100.7996 100.9436 101.0749 101.4786 101.5336 101.5806 101.7432 101.8673 101.9751 102.3094 102.4178 102.4809 102.9022 103.0592 103.1798 103.4376 103.7790 103.9135 104.6951 105.2718 105.3403 105.4604 105.6069 105.7563 105.8482 106.3877 106.4937 106.5972 106.6443 106.7174 107.0509 107.2416 107.3056 107.7254 107.8321 108.0112 108.1828 108.5311 108.9642 109.4070 109.5708 109.6601 109.8815 109.9864 110.2342 110.4537 111.0085 111.0442 111.1287 111.6990 111.8720 112.1467 112.4342 112.6256 112.8439 112.9915 113.2250 113.5071 113.6172 113.7836 113.8608 114.1507 114.2314 114.5146 114.7544 114.9645 115.2909 115.4605 115.5388 115.6203 115.8328 116.1857 116.3945 116.7798 117.2576 117.3540 117.6439 117.8400 118.3091 118.5492 118.6275 118.8176 119.1114 119.3736 119.5089 119.7734 119.9088 120.2330 120.4791 120.5978 120.9182 121.1855 121.3103 121.9745 122.1760 122.3650 122.6319 122.9043 123.1762 123.3456 124.0516 124.1931 124.9394 125.9725 126.2555 126.5343 127.0558 127.1569 127.5356 127.8191 128.1936 128.2562 128.6797 128.9471 129.0366 129.2374 129.4326 129.6474 130.2602 130.7845 130.8937 131.0554 131.4647 131.6793 132.6014 132.9463 133.1180 133.2750 133.3484 133.3998 133.6525 133.8690 134.0708 134.3188 134.4816 134.7751 134.9049 135.0311 135.1706 135.6219 136.6748 136.7766 136.8667 137.1678 137.7029 138.1326 138.4246 138.8700 139.0566 139.6052 139.7927 140.8379 141.2314 141.6010 141.7065 142.1718 142.3724 142.6828 143.0620 143.3290 143.4136 143.6385 143.7450 144.1123 144.3337 144.5883 144.6919 144.8531 145.3608 145.7660 146.1902 146.7967 147.1115 147.3223 147.5720 148.1995 148.2407 148.2929 148.4483 148.5161 148.6043 148.8050 148.9470 149.2379 149.4447 149.8637 150.3235 150.5080 150.6410 150.7467 150.8442 151.3577 152.1797 152.7326 153.1635 153.5642 153.8014 154.2511 154.7848 154.9715 155.0295 155.4048 155.8140 156.2207 156.3066 156.3378 156.8266 157.0552 157.3672 158.0375 158.7249 159.3489 159.5080 160.3853 160.6077 162.0354 162.7108 162.8222 163.5962 163.7235 165.4954 166.0381 166.8152 167.3256 167.8283 168.4340 168.7057 169.3292 169.5121 170.3085 170.7581 171.3891 173.8071 176.8647 177.6847 178.6496 180.9361 182.4906 182.8046 183.2709 184.2060 184.8157 186.1798 186.3874 186.7656 187.6401 188.1715 188.4415 188.6739 189.3758 190.0720 190.4413 191.2123 191.5138 191.8457 192.3857 194.7636 195.7283 196.8322 197.8871 198.4664 198.7847 200.1538 200.7122 202.4393 211.8524 219.4846 230.2856 246.5308 247.1581 247.9288 255.9071 260.1092 261.3374 433.4637 525.0166 530.0710 620.6599 632.0208 634.5589 635.3626 635.7911 635.9168 636.7349 637.7254 644.8162 646.5231 646.9083 657.6634 878.6857 886.4409 897.7537 1200.1121 1203.2995 1204.2252 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 36 S S P O O O N N N 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 -0.131492 -0.436912 0.616815 -0.330775 -0.341981 -0.466945 0.071376 -0.108198 -0.154046 -0.057424 0.019107 0.334729 0.053143 -0.138750 -0.177887 0.016571 0.040712 -0.123490 -0.092370 -0.242240 -0.250158 0.167820 0.150410 0.151322 0.144557 0.100351 0.111224 0.109469 0.095458 0.164392 0.163301 0.095323 0.082242 0.089125 0.078284 0.093075 0.103861 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 S S P O O O N N N 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 16.1315 16.4369 14.3832 8.3308 8.3420 8.4669 6.9286 7.1082 7.1540 6.0574 5.9809 5.6653 5.9469 6.1388 6.1779 5.9834 5.9593 6.1235 6.0924 6.2422 6.2502 0.8322 0.8496 0.8487 0.8554 0.8996 0.8888 0.8905 0.9045 0.8356 0.8367 0.9047 0.9178 0.9109 0.9217 0.9069 0.8961 16.0000 16.0000 15.0000 8.0000 8.0000 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 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 -0.1315 -0.4369 0.6168 -0.3308 -0.3420 -0.4669 0.0714 -0.1082 -0.1540 -0.0574 0.0191 0.3347 0.0531 -0.1388 -0.1779 0.0166 0.0407 -0.1235 -0.0924 -0.2422 -0.2502 0.1678 0.1504 0.1513 0.1446 0.1004 0.1112 0.1095 0.0955 0.1644 0.1633 0.0953 0.0822 0.0891 0.0783 0.0931 0.1039 2.2771 2.0299 5.4297 2.1044 2.0656 2.0596 3.2425 2.8436 2.9667 3.9065 3.5032 4.2375 4.0063 3.9493 3.9834 3.8425 3.8386 3.9272 3.9154 3.9577 3.9097 0.9986 1.0236 1.0154 1.0179 1.0078 0.9965 0.9918 1.0135 0.9893 0.9874 1.0082 1.0042 1.0062 1.0161 1.0020 1.0126 2.2771 2.0299 5.4297 2.1044 2.0656 2.0596 3.2425 2.8436 2.9667 3.9065 3.5032 4.2375 4.0063 3.9493 3.9834 3.8425 3.8386 3.9272 3.9154 3.9577 3.9097 0.9986 1.0236 1.0154 1.0179 1.0078 0.9965 0.9918 1.0135 0.9893 0.9874 1.0082 1.0042 1.0062 1.0161 1.0020 1.0126 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1234 0.9671 1.8546 1.1919 1.1326 0.8579 0.8577 1.9354 1.0288 0.9339 1.1740 1.5854 1.1725 0.9536 0.9732 1.0008 1.2838 1.2827 1.3266 1.5072 0.9621 1.4971 0.9803 0.9751 0.9713 0.9833 0.9589 0.9771 0.9952 1.3400 0.9782 0.9767 0.9872 0.9864 0.9899 0.9803 0.9888 0.9845 0 2 0 9 1 2 2 3 2 4 3 15 4 16 5 11 6 7 6 9 6 11 7 8 8 12 9 21 9 22 10 11 10 12 10 13 12 14 13 17 13 23 14 18 14 24 15 19 15 25 15 26 16 20 16 27 16 28 17 18 17 29 18 30 19 31 19 32 19 33 20 34 20 35 20 36 -0.020410130 -1994.790392921495 2.81262 -4.25796 -1.44533 -2.94641 3.11985 0.17344 10.78386 -8.72724 2.05662 2.51967 6.40450