Orca 5.0.2 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 37 38 S P O O O O 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 H 1 2 3 3 3 3 4 4 5 5 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 6 323.1995609999998 AuxInfo=1/0/N:21,22,16,17,20,18,19,14,15,12,13,9,10,11,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,21.4,22.1/rA:39nS1P4OOOO1NN2C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s7;s3s8;s6s7;s10;s11s12;s9;s9;s4;s5;s14;s15;s18s19;s16;s17;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:1.8382,-.7531,-1.657;2.1429,-.0155,.0859;1.468,1.4576,.3581;3.6294,.358,.4862;1.6767,-.8347,1.3608;-3.7577,2.3309,-.1044;-1.9736,.9272,.1026;-.6608,.6981,.2024;-2.7515,-.2547,-.0769;.1406,1.6907,.2722;-2.5544,2.1811,.0446;-.2869,3.0491,.2711;-1.6085,3.2735,.1711;-3.8574,-.5067,.722;-2.3603,-1.1601,-1.0543;4.6817,.6292,-.4654;1.089,-2.1517,1.2932;-4.581,-1.6745,.5286;-3.0867,-2.3267,-1.2344;-4.2008,-2.5846,-.4478;5.651,-.5225,-.5047;2.1448,-3.2248,1.2354;.4319,3.8542,.3485;-2.0114,4.277,.1559;-4.1462,.185,1.5011;-1.4915,-.9582,-1.6679;4.2611,.8209,-1.4539;5.1642,1.5448,-.1248;.4893,-2.236,2.1981;.4141,-2.2115,.4383;-5.4422,-1.8745,1.1525;-2.7817,-3.0311,-1.9971;-4.77,-3.4935,-.593;6.0782,-.7216,.4784;5.1745,-1.433,-.8694;6.471,-.2805,-1.1819;2.8181,-3.1733,2.0914;1.6609,-4.2027,1.2489;2.736,-3.1616,.3211; 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 1269 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 942 ENuc 2210.6635205470 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 7.597e-06 Time for diagonalization 0.362 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.199 sec Total time needed 0.566 sec 16 15 8 8 8 8 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 1 323.1995609999998 AuxInfo=1/0/N:21,22,16,17,20,18,19,14,15,12,13,9,10,11,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,21.4,22.1/rA:39nS1P4OOOO1NN2C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s7;s3s8;s6s7;s10;s11s12;s9;s9;s4;s5;s14;s15;s18s19;s16;s17;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:1.8382,-.7531,-1.657;2.1429,-.0155,.0859;1.4679,1.4576,.3581;3.6294,.358,.4862;1.6767,-.8347,1.3608;-3.7577,2.3309,-.1044;-1.9736,.9272,.1026;-.6608,.6981,.2024;-2.7515,-.2547,-.0769;.1406,1.6907,.2722;-2.5544,2.1811,.0446;-.2869,3.0491,.2711;-1.6085,3.2735,.1711;-3.8574,-.5067,.722;-2.3603,-1.1601,-1.0543;4.6817,.6292,-.4654;1.089,-2.1517,1.2932;-4.581,-1.6745,.5286;-3.0867,-2.3267,-1.2344;-4.2008,-2.5846,-.4478;5.651,-.5225,-.5047;2.1448,-3.2248,1.2354;.4319,3.8542,.3485;-2.0114,4.277,.1559;-4.1462,.185,1.5011;-1.4915,-.9582,-1.6679;4.2611,.8209,-1.4539;5.1642,1.5448,-.1248;.4893,-2.236,2.1981;.4141,-2.2115,.4383;-5.4422,-1.8745,1.1525;-2.7817,-3.0311,-1.9971;-4.77,-3.4935,-.593;6.0782,-.7216,.4784;5.1745,-1.433,-.8694;6.471,-.2805,-1.1819;2.8181,-3.1733,2.0914;1.6609,-4.2027,1.2489;2.736,-3.1616,.3211; 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" 323.1995609999998 AuxInfo=1/0/N:21,22,16,17,20,18,19,14,15,12,13,9,10,11,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,21.4,22.1/rA:39nS1P4OOOO1NN2C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s7;s3s8;s6s7;s10;s11s12;s9;s9;s4;s5;s14;s15;s18s19;s16;s17;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:1.8382,-.7531,-1.657;2.1429,-.0155,.0859;1.468,1.4576,.3581;3.6294,.358,.4862;1.6767,-.8347,1.3608;-3.7577,2.3309,-.1044;-1.9736,.9272,.1026;-.6608,.6981,.2024;-2.7515,-.2547,-.0769;.1406,1.6907,.2722;-2.5544,2.1811,.0446;-.2869,3.0491,.2711;-1.6085,3.2735,.1711;-3.8574,-.5067,.722;-2.3603,-1.1601,-1.0543;4.6817,.6292,-.4654;1.089,-2.1517,1.2932;-4.581,-1.6745,.5286;-3.0867,-2.3267,-1.2344;-4.2008,-2.5846,-.4478;5.651,-.5225,-.5047;2.1448,-3.2248,1.2354;.4319,3.8542,.3485;-2.0114,4.277,.1559;-4.1462,.185,1.5011;-1.4915,-.9582,-1.6679;4.2611,.8209,-1.4539;5.1642,1.5448,-.1248;.4893,-2.236,2.1981;.4141,-2.2115,.4383;-5.4422,-1.8745,1.1525;-2.7817,-3.0311,-1.9971;-4.77,-3.4935,-.593;6.0782,-.7216,.4784;5.1745,-1.433,-.8694;6.471,-.2805,-1.1819;2.8181,-3.1733,2.0914;1.6609,-4.2027,1.2489;2.736,-3.1616,.3211; 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 2278 GEPOL Volume 2292.4817 GEPOL Surface-area 1252.9487 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1693.88446255 2210.66352055 -3904.54798310 -6720.10144432 2815.55346122 -0.02973446 -3382.28574542 1688.40128287 2.00324756 88.999941660243 88.999941660243 177.999883320485 -126.688388409065 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2419.4699 -2103.5959 -525.0455 -524.4640 -524.4563 -522.6414 -395.1589 -393.8872 -282.9489 -282.9054 -281.2508 -281.2213 -281.0735 -280.7641 -280.5479 -279.9291 -279.9073 -279.8319 -279.8282 -279.7964 -279.2730 -279.2596 -218.0567 -184.7990 -162.3689 -162.2065 -162.2040 -134.5476 -134.5243 -134.4974 -33.8003 -32.7818 -32.2226 -31.6697 -31.1333 -27.5106 -26.3256 -25.7105 -24.5753 -23.7886 -23.7497 -23.6955 -23.1575 -21.8867 -21.4779 -20.9464 -20.0865 -19.8205 -19.7818 -19.2854 -18.2506 -17.6642 -17.3100 -17.0183 -16.5835 -16.1824 -16.0666 -15.9591 -15.8286 -15.3908 -15.0736 -15.0308 -14.7215 -14.6922 -14.3974 -14.2549 -14.2083 -14.1794 -13.7060 -13.5114 -13.2690 -13.0727 -12.8377 -12.7327 -12.5696 -12.4003 -12.0778 -12.0450 -11.7293 -11.5929 -11.4671 -11.2227 -11.0193 -10.1163 -9.7241 -9.4961 -9.4590 -9.3672 -8.6382 0.0434 1.5150 1.6449 2.1077 3.1125 3.3654 3.5367 3.5997 3.8561 4.0475 4.1410 4.2519 4.4046 4.4891 4.6550 4.7227 5.0328 5.1151 5.1975 5.2930 5.5069 5.6107 5.6837 5.7338 5.7909 5.8976 6.0005 6.1549 6.2867 6.3377 6.5516 6.6819 6.9064 7.1387 7.2537 7.3791 7.5291 7.6074 7.6856 7.8448 7.9105 8.0102 8.1327 8.2856 8.3415 8.4612 8.5493 8.6581 8.7420 8.8440 9.0604 9.2677 9.4507 9.4682 9.5866 9.8163 9.9174 10.0874 10.1258 10.4011 10.5084 10.6948 10.7347 10.8495 11.1631 11.2691 11.3196 11.4853 11.7606 11.8625 11.9354 12.0279 12.0992 12.2129 12.3230 12.5233 12.5318 12.6359 12.7520 12.9091 13.0643 13.1769 13.2911 13.3645 13.5085 13.6505 13.7422 13.8706 13.8941 13.9708 14.0966 14.2100 14.2910 14.3733 14.6434 14.6855 14.8562 14.9414 14.9495 15.1130 15.2243 15.3142 15.3358 15.4127 15.6259 15.6925 15.8268 16.0889 16.1021 16.1848 16.3509 16.4059 16.6055 16.6883 16.9852 17.0868 17.3691 17.4618 17.6073 17.7349 17.7702 17.9244 18.1009 18.1913 18.4282 18.5774 18.7980 19.1162 19.2122 19.3030 19.6244 19.6395 19.7390 19.9369 20.1860 20.3889 20.5505 20.7233 20.8780 21.0030 21.0559 21.2189 21.3072 21.6484 21.7048 21.7371 22.1068 22.2667 22.5346 22.6760 22.8559 22.8887 22.9821 23.1330 23.3256 23.3788 23.4766 24.0473 24.1313 24.2927 24.4126 24.5320 24.6435 24.8698 24.9004 24.9592 25.0732 25.2311 25.4508 25.5552 25.9634 26.0901 26.3532 26.5003 26.6300 26.7257 26.9363 27.2163 27.4173 27.4951 27.7863 27.8215 27.8835 27.9763 28.1797 28.4274 28.5914 28.6660 28.7436 29.0402 29.3491 29.4137 29.5315 29.7105 29.8531 30.1465 30.2899 30.4759 30.6929 30.7248 30.8438 31.1664 31.5639 31.5959 31.7072 31.9690 32.0208 32.3047 32.5034 32.5891 32.7554 32.7893 32.8388 33.0175 33.3101 33.5380 33.6771 33.7169 34.1790 34.3874 34.6703 34.7975 34.9032 34.9396 35.0967 35.4232 35.5190 35.6055 35.8361 36.0665 36.2100 36.5026 36.7277 36.9237 37.0948 37.2026 37.3558 37.5137 37.7366 37.7980 37.9636 38.0537 38.3226 38.5341 38.7308 38.9590 39.1160 39.2453 39.4082 39.5695 39.6632 39.9028 40.1580 40.3647 40.4919 40.6644 40.6949 40.8166 40.9784 41.2187 41.4004 41.5272 41.6336 41.8394 41.9353 42.0822 42.2321 42.3754 42.5234 42.5534 42.6313 42.8467 43.0051 43.2214 43.2729 43.3434 43.4471 43.5985 44.1263 44.1697 44.2652 44.6341 44.7879 44.8922 44.9636 45.0779 45.1959 45.4376 45.5966 45.7855 45.8117 46.0401 46.1858 46.2496 46.4895 46.8850 46.9093 47.2166 47.4015 47.4645 47.5499 47.6768 47.8728 48.0869 48.1320 48.3077 48.6535 48.8257 49.1025 49.2398 49.5396 49.8214 50.0446 50.1332 50.4727 50.5456 50.7240 50.9731 51.4178 51.6434 51.7462 52.0023 52.5489 52.7316 52.9205 53.0408 53.3186 53.4344 53.5150 53.7804 54.4871 54.6859 54.9051 55.3101 55.4478 55.4961 55.9944 56.1325 56.5053 56.7191 56.9922 57.1175 57.1594 57.3794 57.4299 57.9127 58.2164 58.4887 58.6368 58.9389 59.0069 59.3586 59.6860 59.8326 59.9770 60.2101 60.4351 60.6406 61.0804 61.2593 61.7501 62.0148 62.3417 62.5917 62.7524 63.1703 63.5194 64.0168 64.1942 64.2482 64.5972 65.1140 65.2544 65.3094 65.4910 65.7162 65.9383 66.1946 66.5068 66.7332 67.2470 67.4672 67.6421 67.7119 67.8016 68.0589 68.4530 69.0442 69.4344 69.5987 69.7211 70.0388 70.6790 70.9173 71.2419 71.4676 71.9527 72.0899 72.0978 72.6221 72.7536 73.1580 73.2232 73.5422 73.8987 74.3685 74.4697 74.6242 74.6838 75.0513 75.1376 75.5879 75.9953 76.1493 76.2823 76.3507 76.7363 76.8098 77.0082 77.3612 77.6452 77.6896 77.8516 78.1398 78.3420 78.4353 78.5700 78.9294 78.9798 79.1893 79.4694 79.5282 79.5446 79.6408 79.9470 80.0513 80.5668 80.7639 81.1202 81.1873 81.4034 81.4770 81.6410 81.7433 82.1500 82.3516 82.3928 82.6932 82.9895 83.2450 83.3824 83.6079 83.7683 83.7943 83.8971 84.0739 84.2861 84.4589 84.7892 84.9534 85.2776 85.3548 85.4246 85.5905 85.6220 85.8903 85.9708 86.0971 86.2701 86.4456 86.4743 86.6279 86.7149 87.0412 87.1274 87.2525 87.4091 87.6004 87.8053 87.9773 88.2217 88.2970 88.3601 88.5339 88.6017 88.7326 88.7984 88.9685 89.1036 89.2338 89.6380 89.7386 89.8922 90.0887 90.2345 90.3615 90.4219 90.5041 90.6854 90.9338 91.1265 91.5568 92.0674 92.1800 92.4916 92.5667 92.6655 92.9105 93.2346 93.2744 93.3509 93.5300 93.7362 93.8781 93.9973 94.1009 94.2906 94.4571 94.6208 94.7803 94.9576 95.1416 95.5881 95.6789 95.9472 96.4772 96.6436 96.7187 97.1461 97.2594 97.3031 97.4742 97.6137 97.7854 97.9180 98.0690 98.0967 98.6579 98.8975 99.0505 99.2761 99.4193 99.8670 100.0730 100.3510 100.6663 100.7939 100.8730 101.0367 101.1905 101.2365 101.8031 101.8934 102.0679 102.3266 102.5339 102.9991 103.1862 103.5626 103.9486 104.1501 104.5781 104.9167 104.9457 105.3068 105.5083 105.6247 105.6907 105.7059 105.9113 105.9850 106.1398 106.2616 106.3830 106.5452 106.7650 106.9213 107.1450 107.3418 107.5955 107.6901 107.7470 107.8622 107.8915 108.2874 108.5417 108.6498 108.9087 109.2862 109.3334 109.6388 109.8959 110.2463 110.5637 110.7870 110.9787 111.0868 111.2626 111.6512 111.7192 111.9505 111.9732 112.7062 112.8014 112.9921 113.1309 113.3362 113.6621 113.8431 113.9343 114.2704 114.3954 114.6488 114.7736 114.9483 114.9772 115.2417 115.3767 115.4912 115.5711 115.7961 116.0911 116.6902 116.9750 117.3939 117.7895 117.9523 118.0131 118.3702 118.6010 118.7169 118.8116 118.9925 119.2264 119.3996 119.7245 119.8453 120.0104 120.2695 120.5474 120.7177 120.7949 121.0397 121.2236 121.3835 121.7121 122.3069 122.4842 122.5944 122.7827 123.0455 123.3946 123.7372 124.6667 125.0364 125.7230 126.2650 126.3853 126.4457 127.1643 127.2002 127.2956 127.8734 128.1641 128.1948 128.6113 128.6483 128.8468 129.3835 129.4389 129.7855 129.8900 130.4379 130.4499 130.6395 131.5462 132.0322 132.3889 132.6944 132.9195 133.1605 133.3294 133.3916 133.5467 133.8439 134.2154 134.4774 134.7336 135.0204 135.3407 135.3706 135.7833 136.1851 136.6112 136.9708 137.1305 137.3510 137.6973 138.1807 138.2824 138.6367 138.7956 139.1395 140.0835 140.3798 140.6965 141.0483 141.0952 141.5095 141.7995 142.2688 142.5961 143.1258 143.2236 143.4228 143.5615 143.8287 144.1400 144.1776 144.2749 144.5091 144.5678 145.2547 145.3899 145.6366 146.3163 146.5257 146.9805 147.3717 147.4862 147.6116 147.8550 148.1331 148.1556 148.3330 148.4900 148.5629 148.6777 148.7484 149.1822 150.0986 150.2266 150.5309 150.6204 150.7642 151.0776 151.2752 151.6728 151.8128 151.9345 152.2613 152.5308 152.7172 153.8422 154.0223 154.1330 154.4690 155.0272 155.2482 155.5295 155.6772 156.0233 156.3738 156.6238 156.7186 156.9424 157.7187 158.1284 158.2899 158.4090 159.7065 160.1041 160.4262 160.7211 161.3403 162.0701 162.7245 162.8755 163.3049 165.2873 166.1855 167.4603 168.2227 168.8654 169.4023 169.7913 169.8873 170.9346 171.3618 171.6501 172.8138 174.1242 174.9068 177.5235 178.0314 179.6837 180.6690 180.9566 182.1081 182.8035 183.5800 184.4896 184.7793 186.3554 186.8710 187.2665 187.3200 188.3362 188.5570 188.8435 189.9089 190.0921 191.0260 191.9391 192.9777 194.3720 195.5283 196.1168 196.8704 198.3191 200.3062 200.8331 201.8558 202.7817 204.0688 216.6420 228.2264 232.2002 247.4044 249.0078 259.0315 444.0445 524.2446 620.0723 625.2115 631.5810 634.4198 634.6951 635.5528 636.7753 637.2810 637.4183 638.0459 646.3335 646.4699 649.4641 658.0669 887.0578 899.6949 1199.4037 1203.3345 1204.4816 1206.5344 -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 37 38 S P O O O O 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 H -0.436816 0.771729 -0.317811 -0.343175 -0.343574 -0.518468 0.077203 -0.245257 0.194637 0.328047 0.352203 -0.146675 -0.148473 -0.216920 -0.238512 0.043876 0.063445 -0.122302 -0.111238 -0.159877 -0.231432 -0.236760 0.160818 0.151501 0.149156 0.142303 0.085453 0.106774 0.110872 0.080411 0.158311 0.156898 0.159232 0.090533 0.077598 0.094001 0.092817 0.095277 0.074192 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 S P O O O O 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 H 16.4368 14.2283 8.3178 8.3432 8.3436 8.5185 6.9228 7.2453 5.8054 5.6720 5.6478 6.1467 6.1485 6.2169 6.2385 5.9561 5.9366 6.1223 6.1112 6.1599 6.2314 6.2368 0.8392 0.8485 0.8508 0.8577 0.9145 0.8932 0.8891 0.9196 0.8417 0.8431 0.8408 0.9095 0.9224 0.9060 0.9072 0.9047 0.9258 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 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 1.0000 -0.4368 0.7717 -0.3178 -0.3432 -0.3436 -0.5185 0.0772 -0.2453 0.1946 0.3280 0.3522 -0.1467 -0.1485 -0.2169 -0.2385 0.0439 0.0634 -0.1223 -0.1112 -0.1599 -0.2314 -0.2368 0.1608 0.1515 0.1492 0.1423 0.0855 0.1068 0.1109 0.0804 0.1583 0.1569 0.1592 0.0905 0.0776 0.0940 0.0928 0.0953 0.0742 1.9771 5.4728 2.1878 2.1196 2.0964 1.9969 3.2527 2.9179 3.5695 4.0394 4.1917 3.9281 3.8940 4.0229 3.9897 3.8437 3.8365 3.8963 3.8909 3.9119 3.9275 3.9423 0.9962 1.0012 1.0113 1.0235 1.0155 0.9958 0.9922 1.0089 0.9910 0.9914 0.9893 1.0042 1.0123 1.0091 1.0058 1.0087 1.0155 1.9771 5.4728 2.1878 2.1196 2.0964 1.9969 3.2527 2.9179 3.5695 4.0394 4.1917 3.9281 3.8940 4.0229 3.9897 3.8437 3.8365 3.8963 3.8909 3.9119 3.9275 3.9423 0.9962 1.0012 1.0113 1.0235 1.0155 0.9958 0.9922 1.0089 0.9910 0.9914 0.9893 1.0042 1.0123 1.0091 1.0058 1.0087 1.0155 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.7877 1.0542 1.2395 1.2050 1.0480 0.8424 0.8348 1.8317 1.0164 0.8942 1.1597 1.6836 1.3683 1.3515 1.1391 1.1213 1.6799 0.9659 0.9717 1.4502 0.9751 1.4407 0.9878 0.9746 0.9846 0.9787 0.9793 0.9762 0.9855 1.4041 0.9793 1.4066 0.9805 0.9795 0.9884 0.9826 0.9855 0.9920 0.9862 0.9770 0 1 1 2 1 3 1 4 2 9 3 15 4 16 5 10 6 7 6 8 6 10 7 9 8 13 8 14 9 11 10 12 11 12 11 22 12 23 13 17 13 24 14 18 14 25 15 20 15 26 15 27 16 21 16 28 16 29 17 19 17 30 18 19 18 31 19 32 20 33 20 34 20 35 21 36 21 37 21 38 -0.019545081 -1693.904007634192 11.62189 -9.69467 1.92722 -14.64604 14.31663 -0.32941 1.98824 -1.28889 0.69934 2.07648 5.27799