Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O N N N N 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 H 1 1 2 3 3 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 5 304.3059999999998 AuxInfo=1/0/N:15,18,10,16,19,17,21,20,8,11,14,9,13,12,7,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.2,9.3,11.3,12.3,13.3,14.3,15.1,18.2,19.1/rA:37nSSO1NN2NN1C3C3CCC3C3C3CCC3CC3C2C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s8;s4;s1s5s6;s3s4s9;s2s11;s10;s6;s14;s16;s17;s7s11;s2s19;s10;s10;s11;s4;s15;s15;s15;s6;s16;s16;s17;s18;s18;s18;s19;s21;/rC:-2.7164,.1787,-1.1532;3.5091,-2.0993,.5348;-.0558,-.3016,-2.1717;1.1515,.1149,-.3137;-2.8941,.152,1.4166;-4.9505,.3053,.3384;3.102,2.1983,-2.1733;-1.5737,.0455,1.1325;-1.2552,.0588,-.2038;-.6417,-.0753,2.2976;2.4167,-.0349,-.9863;-3.6203,.2281,.3269;-.0252,-.0554,-.9711;3.4773,-.469,-.0176;-.2882,1.2843,2.898;-5.7815,.4717,-.8341;4.4396,.2782,.5909;-5.896,1.9118,-1.3064;5.2177,-.4765,1.5096;2.8123,1.2151,-1.6549;4.8232,-1.7755,1.5822;-1.1414,-.6806,3.056;.2629,-.6199,2.0252;2.3017,-.7805,-1.7784;1.1767,.5731,.5838;.2309,1.9251,2.1828;.3615,1.1596,3.7645;-1.1837,1.8134,3.2248;-5.3781,.3869,1.249;-5.3995,-.1676,-1.6348;-6.7672,.0803,-.586;4.5945,1.3309,.3959;-4.9257,2.3325,-1.5733;-6.5335,1.9645,-2.1897;-6.3388,2.5428,-.5351;6.0319,-.0665,2.0897;5.2365,-2.5632,2.1949; 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 1209 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 897 ENuc 1880.4607607540 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 3.344e-05 Time for diagonalization 0.333 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.183 sec Total time needed 0.519 sec 16 16 8 7 7 7 7 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 1 304.3059999999998 AuxInfo=1/0/N:15,18,10,16,19,17,21,20,8,11,14,9,13,12,7,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.2,9.3,11.3,12.3,13.3,14.3,15.1,18.2,19.1/rA:37nSSO1NN2NN1C3C3CCC3C3C3CCC3CC3C2C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s8;s4;s1s5s6;s3s4s9;s2s11;s10;s6;s14;s16;s17;s7s11;s2s19;s10;s10;s11;s4;s15;s15;s15;s6;s16;s16;s17;s18;s18;s18;s19;s21;/rC:-2.7164,.1787,-1.1532;3.5091,-2.0993,.5348;-.0558,-.3016,-2.1717;1.1515,.1149,-.3137;-2.8941,.152,1.4166;-4.9505,.3053,.3384;3.102,2.1983,-2.1733;-1.5737,.0455,1.1325;-1.2552,.0588,-.2038;-.6417,-.0753,2.2976;2.4167,-.0349,-.9863;-3.6203,.2281,.3269;-.0252,-.0554,-.9711;3.4773,-.469,-.0176;-.2882,1.2843,2.898;-5.7815,.4717,-.8341;4.4396,.2782,.5909;-5.896,1.9118,-1.3064;5.2177,-.4765,1.5096;2.8123,1.2151,-1.6549;4.8232,-1.7755,1.5822;-1.1414,-.6806,3.056;.2629,-.6199,2.0252;2.3017,-.7805,-1.7784;1.1767,.5731,.5838;.2309,1.9251,2.1828;.3615,1.1596,3.7645;-1.1837,1.8134,3.2248;-5.3781,.3869,1.249;-5.3995,-.1676,-1.6348;-6.7672,.0803,-.586;4.5945,1.3309,.3959;-4.9257,2.3325,-1.5733;-6.5335,1.9645,-2.1897;-6.3388,2.5428,-.5351;6.0319,-.0665,2.0897;5.2365,-2.5632,2.1949; 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" 304.3059999999998 AuxInfo=1/0/N:15,18,10,16,19,17,21,20,8,11,14,9,13,12,7,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.2,9.3,11.3,12.3,13.3,14.3,15.1,18.2,19.1/rA:37nSSO1NN2NN1C3C3CCC3C3C3CCC3CC3C2C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s8;s4;s1s5s6;s3s4s9;s2s11;s10;s6;s14;s16;s17;s7s11;s2s19;s10;s10;s11;s4;s15;s15;s15;s6;s16;s16;s17;s18;s18;s18;s19;s21;/rC:-2.7164,.1787,-1.1532;3.5091,-2.0993,.5348;-.0558,-.3016,-2.1717;1.1515,.1149,-.3137;-2.8941,.152,1.4166;-4.9505,.3053,.3384;3.102,2.1983,-2.1733;-1.5737,.0455,1.1325;-1.2552,.0588,-.2038;-.6417,-.0753,2.2976;2.4167,-.0349,-.9863;-3.6203,.2281,.3269;-.0252,-.0554,-.9711;3.4773,-.469,-.0176;-.2882,1.2843,2.898;-5.7815,.4717,-.8341;4.4396,.2782,.5909;-5.896,1.9118,-1.3064;5.2177,-.4765,1.5096;2.8123,1.2151,-1.6549;4.8232,-1.7755,1.5822;-1.1414,-.6806,3.056;.2629,-.6199,2.0252;2.3017,-.7805,-1.7784;1.1767,.5731,.5838;.2309,1.9251,2.1828;.3615,1.1596,3.7645;-1.1837,1.8134,3.2248;-5.3781,.3869,1.249;-5.3995,-.1676,-1.6348;-6.7672,.0803,-.586;4.5945,1.3309,.3959;-4.9257,2.3325,-1.5733;-6.5335,1.9645,-2.1897;-6.3388,2.5428,-.5351;6.0319,-.0665,2.0897;5.2365,-2.5632,2.1949; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 2105 GEPOL Volume 2359.2264 GEPOL Surface-area 1275.1998 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -1633.85791762 1880.46076075 -3514.31867838 -5974.73876074 2460.42008237 -0.03833130 -3262.72335651 1628.86543888 2.00306500 84.000030725653 84.000030725653 168.000061451307 -119.648902576250 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2421.4316 -2421.2977 -522.7222 -393.5259 -393.2738 -392.7965 -392.1341 -283.0071 -282.6130 -282.4267 -281.1600 -281.1293 -280.9946 -280.6469 -280.5583 -280.3785 -280.0230 -279.8908 -279.7245 -279.3175 -279.2525 -219.9384 -219.8144 -164.2385 -164.1241 -164.1207 -164.0884 -164.0095 -163.9359 -32.0202 -30.3772 -29.2916 -28.5440 -28.2020 -27.5760 -25.3317 -24.9216 -24.5894 -23.7590 -23.3940 -22.7748 -22.2744 -20.8820 -20.4313 -19.6678 -19.0845 -18.7677 -18.7218 -18.2051 -17.7702 -17.3320 -17.0727 -16.1228 -15.9839 -15.4471 -15.1878 -14.8375 -14.7423 -14.5712 -14.3479 -14.1681 -13.9575 -13.8039 -13.5357 -13.5007 -13.3877 -13.1905 -13.0274 -12.8536 -12.6274 -12.3630 -12.1490 -12.1150 -12.0756 -11.9560 -11.6904 -10.9940 -10.8259 -10.3523 -10.0603 -9.8723 -9.5050 -9.0703 -7.9576 0.8173 1.1502 2.2714 2.3914 2.7965 2.8598 3.1146 3.1541 3.3926 3.4605 3.7962 4.1048 4.1546 4.2662 4.3688 4.4632 4.7140 4.8175 4.9305 5.0588 5.0925 5.2566 5.4798 5.6193 5.8074 5.9022 5.9718 6.0514 6.3181 6.3968 6.5814 6.6406 6.8349 6.9040 7.2161 7.3680 7.4682 7.5175 7.6841 7.8339 7.9978 8.1840 8.3876 8.4434 8.4695 8.5447 8.6381 8.8225 8.9355 8.9890 9.0943 9.2550 9.5852 9.7086 9.8330 9.9003 9.9494 10.0091 10.2825 10.3708 10.6651 10.7518 11.0611 11.1906 11.2050 11.3347 11.3693 11.6219 11.8005 11.8500 12.0596 12.1602 12.2149 12.3885 12.4239 12.5446 12.6634 12.7293 13.0268 13.2390 13.3170 13.3874 13.5417 13.6016 13.6523 13.7086 13.7628 13.9401 14.0539 14.0874 14.1812 14.2114 14.3857 14.4219 14.5578 14.7254 14.7784 14.8445 14.9207 15.0386 15.2011 15.4432 15.4887 15.6255 15.7216 15.8333 15.9842 16.2416 16.2973 16.3391 16.6942 16.7465 17.0675 17.1542 17.2498 17.3476 17.5279 17.6907 17.7548 17.8550 18.0328 18.2373 18.3973 18.4388 18.6793 18.8094 18.9809 19.1462 19.4314 19.5788 19.5947 19.7518 19.8895 19.9602 20.0933 20.4142 20.6512 20.7969 20.8655 21.0197 21.0647 21.2989 21.4884 21.7936 21.8361 21.9975 22.2367 22.5605 22.8587 22.9205 23.0947 23.3841 23.4829 23.6210 23.9965 24.2082 24.3846 24.5562 24.6944 24.8186 25.0653 25.1111 25.4338 25.5212 25.8246 26.1131 26.2388 26.4920 26.5742 26.8719 26.9591 27.1156 27.3975 27.5653 27.5956 27.7968 27.9126 28.0150 28.1213 28.3020 28.4178 28.7227 28.8117 29.0026 29.1276 29.2004 29.3829 29.5325 29.7449 30.1743 30.2366 30.3544 30.5148 30.6172 30.8250 31.0574 31.2209 31.3793 31.5136 31.5861 31.9000 32.1981 32.5387 32.7240 32.8508 32.9382 33.2278 33.3283 33.5381 33.9246 33.9649 34.2811 34.5157 34.5787 34.5930 34.7573 35.0796 35.2191 35.3116 35.4391 35.6432 35.7036 35.9172 36.0890 36.3528 36.4400 36.5790 36.8480 36.9567 37.1772 37.3015 37.7000 37.7468 38.0219 38.3817 38.4831 38.6743 38.8798 38.9574 38.9824 39.1700 39.4253 39.8429 40.0410 40.0990 40.3825 40.4925 40.5632 40.7686 40.9711 41.0255 41.2673 41.4640 41.5629 41.7415 41.9084 41.9882 42.1906 42.3932 42.4686 42.5657 42.7714 42.9759 43.0465 43.1284 43.2746 43.5164 43.5788 43.7579 43.8017 44.0032 44.1459 44.3690 44.4454 44.5571 44.6522 44.6609 44.8339 44.9564 45.1561 45.2782 45.4224 45.5961 45.8647 45.9699 46.0988 46.3217 46.5690 46.6963 46.7664 47.0064 47.3350 47.5427 47.7464 48.2940 48.4930 48.6836 49.0102 49.1461 49.3838 49.4218 49.6724 49.7213 50.0431 50.1952 50.6162 50.9840 51.1936 51.4496 51.5266 51.8068 51.8357 52.0806 52.3787 52.6294 52.7552 52.9740 53.1781 53.3217 53.4039 53.8831 54.0211 54.1380 54.5712 54.7147 54.8520 55.1746 55.4956 55.6346 55.9574 56.3527 56.8667 56.9716 57.2014 57.4499 57.8539 58.2728 58.3606 58.5546 58.8706 59.1347 59.2742 59.4387 59.5836 59.7025 60.1610 60.4063 60.6810 60.9726 61.2403 61.6542 61.7878 62.2860 62.6610 62.9700 63.0460 63.3690 63.5926 64.1440 64.2745 64.3531 64.9514 65.3631 65.5656 65.8592 66.3730 66.5890 66.8738 67.1327 67.3317 68.2513 68.4543 68.6204 69.3171 69.6677 70.1646 70.2115 70.4894 70.7473 71.0191 71.0617 71.6226 71.9533 72.2094 72.3834 72.4819 72.6753 72.9788 73.1142 73.2147 73.5219 73.8785 73.9564 74.1139 74.4558 74.5275 74.6997 74.8014 74.9990 75.4369 75.6535 75.8275 76.0364 76.1585 76.3005 76.4910 77.1935 77.2431 77.6492 78.0349 78.2722 78.4769 78.7188 79.0590 79.1412 79.4244 79.4885 79.8643 79.9356 80.3444 80.4766 80.9283 81.1424 81.1876 81.2681 81.4068 81.5096 81.6965 82.0234 82.1031 82.3612 82.4054 82.6574 82.8260 83.0313 83.1949 83.2686 83.6055 83.8645 84.0556 84.2030 84.3909 84.5401 84.6430 85.0098 85.3579 85.4587 85.6351 85.7976 85.9833 86.1691 86.3119 86.4989 86.7852 86.8662 86.9833 87.1079 87.2651 87.4543 87.5557 87.6686 87.7374 87.9498 88.2241 88.2484 88.4429 88.5742 88.6339 88.7643 89.0077 89.0589 89.1864 89.3042 89.3776 89.6269 89.6740 89.8368 90.0627 90.2128 90.2880 90.3465 90.5268 90.7835 90.9093 91.0418 91.0960 91.3848 91.6439 91.8265 91.8617 92.2836 92.4848 92.6390 93.0135 93.0742 93.1687 93.4190 93.6363 93.8655 94.0135 94.1366 94.3607 94.6686 94.7552 94.8753 95.2172 95.5456 95.6987 95.8531 96.1231 96.3925 96.6160 96.8690 96.9791 97.1363 97.4656 97.4905 97.7889 98.0020 98.1000 98.1766 98.4098 98.5040 98.7045 98.9723 99.1535 99.4275 99.8563 100.0345 100.2349 100.4887 100.5392 100.7735 101.3126 101.5014 101.5424 101.7050 101.7873 102.1481 102.2583 102.3441 102.6008 102.9335 103.0383 103.3904 103.4476 103.7406 103.9782 104.2759 104.3529 104.5378 104.6910 104.9162 105.2965 105.4435 105.7449 105.8845 106.2786 106.5417 106.7396 106.7989 106.8409 107.2084 107.4659 107.6240 107.7539 108.0396 108.1829 108.3325 108.6754 108.8609 108.9883 109.0731 109.3825 109.4896 109.9477 110.2683 110.4103 110.4785 110.5513 110.6236 111.0388 111.2237 111.2879 111.6257 111.9218 111.9862 112.1062 112.4033 112.6422 112.6532 112.8997 113.0128 113.2367 113.4358 113.7462 113.9544 114.3042 114.4376 114.6542 114.7374 114.9611 115.0521 115.3295 115.5013 115.8529 115.9272 116.3208 116.4202 116.7526 117.0543 117.6006 117.8059 118.1308 118.2667 118.2740 118.5951 118.7808 119.1427 119.4518 119.6467 119.7376 120.1299 120.1631 120.3635 120.5472 120.9780 121.4113 121.6289 121.7980 122.2985 122.4143 122.7901 123.1592 123.5600 123.5995 123.7785 124.0579 124.5467 124.6104 125.4227 125.7378 126.1806 126.5166 126.8046 127.1922 127.4072 127.4191 127.5229 127.8342 128.0245 128.7463 129.0749 129.3435 129.6333 129.7992 130.1139 130.4010 130.6022 130.9797 131.2927 131.4498 131.7909 132.4469 132.8167 133.2048 133.3094 133.7765 134.8469 135.0343 135.1687 135.2930 135.5646 135.6683 136.0146 136.0330 136.1138 136.2006 136.7683 136.8557 137.2978 137.6112 137.8580 138.7715 138.9258 139.0549 139.4147 140.1071 140.4412 140.8177 140.9901 141.4619 141.5509 142.1250 142.3363 142.7110 143.0826 143.3239 143.4265 143.6208 143.9944 144.2141 144.6144 144.8717 145.0542 145.1115 145.7703 145.9215 146.1866 146.4927 146.6495 146.8061 146.8644 147.7124 148.0113 148.3395 148.5651 148.7467 148.9172 149.2535 149.4217 149.6981 149.9523 150.1986 150.7264 150.9044 151.1885 151.4476 151.9330 152.0383 152.9502 153.1914 153.3821 153.9388 154.2813 154.7123 154.9135 154.9904 155.7838 156.2458 156.3243 156.8210 157.0785 157.4263 157.7979 157.9774 158.2094 158.5989 158.8134 159.0300 159.4465 159.6022 159.8367 160.4316 161.3355 162.3327 162.3845 163.6148 165.0340 166.1460 167.4206 169.9639 171.2759 172.0191 172.4756 173.6356 175.9429 177.3477 177.9582 181.3715 181.9932 185.2913 186.6258 186.8616 187.1971 187.4792 188.6612 189.8318 189.9855 190.6047 193.8862 194.2827 195.7061 199.0534 204.6646 206.2778 245.2936 245.3923 260.7849 261.0114 261.5279 262.4771 560.1044 560.9993 612.0111 622.6303 627.5280 632.2020 633.9599 636.3452 639.0357 639.9237 640.3396 641.0685 642.9489 643.5706 646.0498 646.2850 876.9514 887.3945 901.9385 903.1532 1199.4951 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 O N N N N 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 H 0.002447 0.054412 -0.521681 -0.223524 -0.394073 -0.195849 -0.094273 0.092661 -0.085696 -0.123699 0.357060 0.230353 0.390244 -0.092022 -0.256697 -0.022951 -0.159422 -0.228543 -0.210808 -0.231586 -0.153588 0.083595 0.071353 0.130391 0.206756 0.082676 0.097007 0.091125 0.174296 0.086775 0.102004 0.154886 0.076850 0.090208 0.086977 0.166421 0.165915 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 O N N N N 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 H 15.9976 15.9456 8.5217 7.2235 7.3941 7.1958 7.0943 5.9073 6.0857 6.1237 5.6429 5.7696 5.6098 6.0920 6.2567 6.0230 6.1594 6.2285 6.2108 6.2316 6.1536 0.9164 0.9286 0.8696 0.7932 0.9173 0.9030 0.9089 0.8257 0.9132 0.8980 0.8451 0.9232 0.9098 0.9130 0.8336 0.8341 16.0000 16.0000 8.0000 7.0000 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 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 0.0024 0.0544 -0.5217 -0.2235 -0.3941 -0.1958 -0.0943 0.0927 -0.0857 -0.1237 0.3571 0.2304 0.3902 -0.0920 -0.2567 -0.0230 -0.1594 -0.2285 -0.2108 -0.2316 -0.1536 0.0836 0.0714 0.1304 0.2068 0.0827 0.0970 0.0911 0.1743 0.0868 0.1020 0.1549 0.0768 0.0902 0.0870 0.1664 0.1659 2.6870 2.7580 1.9959 3.2181 3.0075 3.1952 3.1125 3.9568 3.6343 3.9076 3.7288 4.2089 4.1438 3.8185 3.9035 3.8857 3.9076 3.9074 4.0002 4.0814 3.9871 1.0220 1.0231 1.0334 0.9929 1.0069 1.0046 1.0098 1.0162 1.0022 0.9983 1.0090 1.0125 1.0091 1.0052 0.9939 0.9929 2.6870 2.7580 1.9959 3.2181 3.0075 3.1952 3.1125 3.9568 3.6343 3.9076 3.7288 4.2089 4.1438 3.8185 3.9035 3.8857 3.9076 3.9074 4.0002 4.0814 3.9871 1.0220 1.0231 1.0334 0.9929 1.0069 1.0046 1.0098 1.0162 1.0022 0.9983 1.0090 1.0125 1.0091 1.0052 0.9939 0.9929 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1707 1.2853 1.2521 1.2880 1.8715 0.8971 1.2497 0.9477 1.3367 1.5765 1.2685 0.8995 0.9517 3.0559 1.5236 0.9464 1.0063 0.9218 0.9903 1.0216 0.9146 0.9195 0.9653 1.5680 0.9872 0.9937 0.9912 0.9492 0.9948 0.9849 1.2690 0.9511 0.9853 0.9891 0.9920 1.6745 0.9676 0.9454 0 8 0 11 1 13 1 20 2 12 3 10 3 12 3 24 4 7 4 11 5 11 5 15 5 28 6 19 7 8 7 9 8 12 9 14 9 21 9 22 10 13 10 19 10 23 13 16 14 25 14 26 14 27 15 17 15 29 15 30 16 18 16 31 17 32 17 33 17 34 18 20 18 35 20 36 -0.016928543 -1633.874846167411 -16.71145 15.39880 -1.31265 8.11726 -8.74720 -0.62995 11.67293 -8.94689 2.72604 3.09049 7.85541