Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 39 S F F O O N C C C 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 2 3 3 4 5 5 5 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 6 320.24920639999976 AuxInfo=1/0/N:17,11,23,21,22,16,18,8,14,9,13,15,19,20,10,12,7,2,3,6,5,4,1/E:(4,5)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:40nSFFOON2CCCC3CC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s5s7;s6s8;s7;s1s10;s12;s5;s14;s13;s13;s1s16;s2s15;s3s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s11;s11;s14;s14;s16;s17;s17;s17;s18;s21;s22;s23;/rC:3.3693,.67,-.9926;-4.644,-1.6699,.3371;-.9966,-.8749,-2.4993;-.178,1.8635,2.128;-2.1601,1.1461,-.7983;1.0899,1.3535,2.1435;-.6393,2.0652,.7678;.5993,1.7794,-.0853;-1.7401,1.0321,.5394;1.5551,1.2875,.9568;-1.1438,3.4891,.6402;2.8832,.8004,.6624;3.8872,.3938,1.5137;-3.2024,.278,-1.1707;-2.8327,-1.1823,-1.0749;5.0405,-.0192,.7944;3.8116,.3801,3.0047;4.9057,.077,-.5567;-3.5529,-2.0954,-.3167;-1.7228,-1.7008,-1.7329;-3.2131,-3.4297,-.2009;-1.3301,-3.0203,-1.6452;-2.0886,-3.8843,-.8693;.987,2.6752,-.5782;.4189,1.0361,-.864;-2.5739,1.2127,1.2323;-1.3452,.0294,.7537;-1.9863,3.6747,1.3084;-.3528,4.201,.8792;-1.4731,3.6915,-.3785;-3.4506,.5305,-2.2034;-4.0984,.4738,-.5738;5.9408,-.3749,1.2767;4.7603,.055,3.4296;3.584,1.3676,3.4078;3.0338,-.2942,3.3658;5.6316,-.1735,-1.3155;-3.8168,-4.0941,.4031;-.4516,-3.3639,-2.1751;-1.8008,-4.9235,-.7878; 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 1316 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 962 ENuc 2090.6404012893 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 1.036e-05 Time for diagonalization 0.382 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.210 sec Total time needed 0.596 sec 16 9 9 8 8 7 6 6 6 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 1 320.24920639999976 AuxInfo=1/0/N:17,11,23,21,22,16,18,8,14,9,13,15,19,20,10,12,7,2,3,6,5,4,1/E:(4,5)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:40nSFFOON2CCCC3CC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s5s7;s6s8;s7;s1s10;s12;s5;s14;s13;s13;s1s16;s2s15;s3s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s11;s11;s14;s14;s16;s17;s17;s17;s18;s21;s22;s23;/rC:3.3693,.67,-.9926;-4.644,-1.6699,.3371;-.9966,-.8749,-2.4993;-.178,1.8635,2.128;-2.1601,1.1461,-.7983;1.0899,1.3535,2.1435;-.6393,2.0652,.7678;.5993,1.7794,-.0853;-1.7401,1.0321,.5394;1.5551,1.2875,.9568;-1.1438,3.4891,.6402;2.8832,.8004,.6624;3.8872,.3938,1.5137;-3.2024,.278,-1.1707;-2.8327,-1.1823,-1.0749;5.0405,-.0192,.7944;3.8116,.3801,3.0047;4.9057,.077,-.5567;-3.5529,-2.0954,-.3167;-1.7228,-1.7008,-1.7329;-3.2131,-3.4297,-.2009;-1.3301,-3.0203,-1.6452;-2.0886,-3.8843,-.8693;.987,2.6752,-.5782;.4189,1.0361,-.864;-2.5739,1.2127,1.2323;-1.3452,.0294,.7537;-1.9863,3.6747,1.3084;-.3528,4.201,.8792;-1.4731,3.6915,-.3785;-3.4506,.5305,-2.2034;-4.0984,.4738,-.5738;5.9408,-.3749,1.2767;4.7603,.055,3.4296;3.584,1.3676,3.4078;3.0338,-.2942,3.3658;5.6316,-.1735,-1.3155;-3.8168,-4.0941,.4031;-.4516,-3.3639,-2.1751;-1.8008,-4.9235,-.7878; 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" 320.24920639999976 AuxInfo=1/0/N:17,11,23,21,22,16,18,8,14,9,13,15,19,20,10,12,7,2,3,6,5,4,1/E:(4,5)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:40nSFFOON2CCCC3CC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s5s7;s6s8;s7;s1s10;s12;s5;s14;s13;s13;s1s16;s2s15;s3s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s11;s11;s14;s14;s16;s17;s17;s17;s18;s21;s22;s23;/rC:3.3693,.67,-.9926;-4.644,-1.6699,.3371;-.9966,-.8749,-2.4993;-.178,1.8635,2.128;-2.1601,1.1461,-.7983;1.0899,1.3535,2.1435;-.6393,2.0652,.7678;.5993,1.7794,-.0853;-1.7401,1.0321,.5394;1.5551,1.2875,.9568;-1.1438,3.4891,.6402;2.8832,.8004,.6624;3.8872,.3938,1.5137;-3.2024,.278,-1.1707;-2.8327,-1.1823,-1.0749;5.0405,-.0192,.7944;3.8116,.3801,3.0047;4.9057,.077,-.5567;-3.5529,-2.0954,-.3167;-1.7228,-1.7008,-1.7329;-3.2131,-3.4297,-.2009;-1.3301,-3.0203,-1.6452;-2.0886,-3.8843,-.8693;.987,2.6752,-.5782;.4189,1.0361,-.864;-2.5739,1.2127,1.2323;-1.3452,.0294,.7537;-1.9863,3.6747,1.3084;-.3528,4.201,.8792;-1.4731,3.6915,-.3785;-3.4506,.5305,-2.2034;-4.0984,.4738,-.5738;5.9408,-.3749,1.2767;4.7603,.055,3.4296;3.584,1.3676,3.4078;3.0338,-.2942,3.3658;5.6316,-.1735,-1.3155;-3.8168,-4.0941,.4031;-.4516,-3.3639,-2.1751;-1.8008,-4.9235,-.7878; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S F O N C H 2.4900 1.7300 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 2311 GEPOL Volume 2308.3044 GEPOL Surface-area 1281.0036 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1461.19375396 2090.64040129 -3551.83415525 -6159.38742729 2607.55327204 -0.02330536 -2917.31924559 1456.12549163 2.00348065 88.000092489410 88.000092489410 176.000184978821 -118.600124319035 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2421.2827 -674.9983 -674.9836 -524.4965 -523.7172 -393.7630 -282.3434 -282.3226 -281.4471 -281.1926 -281.0453 -280.8252 -280.6384 -280.4491 -280.3084 -280.1720 -280.1574 -279.9052 -279.9041 -279.8857 -279.7230 -279.3308 -279.2309 -219.7898 -164.0894 -163.9742 -163.9386 -36.9068 -36.8816 -33.4753 -31.8034 -27.7566 -27.1814 -26.7347 -25.5137 -24.5614 -24.1291 -23.8079 -23.1511 -22.6774 -22.2127 -21.4910 -21.1645 -20.2771 -19.9683 -19.5328 -18.9655 -18.3169 -18.1669 -17.5405 -17.1841 -16.6186 -16.4185 -16.3479 -16.2308 -16.1827 -15.8142 -15.7737 -15.6690 -15.4081 -14.9743 -14.9358 -14.5387 -14.3019 -14.2524 -13.8800 -13.8027 -13.4266 -13.3561 -13.1510 -13.0664 -12.9780 -12.8783 -12.7574 -12.7028 -12.5809 -12.3621 -12.2091 -11.8608 -11.7884 -11.4397 -10.6127 -10.0720 -9.9138 -9.4660 -9.2567 -9.1846 -8.1307 0.6431 1.3466 1.8036 2.7351 2.7982 3.1330 3.6549 3.9091 4.0254 4.1675 4.2675 4.3652 4.5493 4.6546 4.7911 4.9198 5.0447 5.0825 5.3389 5.3855 5.5622 5.7031 5.7746 5.8226 5.9365 6.0603 6.2635 6.3178 6.4385 6.5122 6.6544 6.8855 6.9528 7.1044 7.3404 7.5250 7.5800 7.6159 7.6699 7.7257 8.0226 8.1616 8.3964 8.4610 8.5602 8.7113 8.8302 8.9258 9.0560 9.1275 9.3386 9.4488 9.4980 9.6377 9.6929 10.0468 10.2017 10.2331 10.2724 10.5770 10.8622 10.9107 11.0700 11.2670 11.3175 11.3649 11.3972 11.5039 11.7029 11.8002 11.8904 11.9743 12.1461 12.2873 12.3118 12.4327 12.5478 12.6176 12.7196 12.7836 12.8750 12.9855 13.1287 13.4085 13.4723 13.6099 13.6723 13.7638 13.8044 13.9082 14.1690 14.1828 14.2841 14.3470 14.5343 14.5924 14.7082 14.7511 14.9751 15.0481 15.1664 15.1740 15.2409 15.3310 15.4176 15.4997 15.7546 15.7863 15.9154 16.0734 16.1790 16.3486 16.3983 16.5549 16.7033 16.8219 16.8819 16.9550 17.2949 17.4433 17.6820 17.8211 17.8395 17.9989 18.1503 18.3880 18.5220 18.7349 19.0533 19.2876 19.3348 19.6455 19.8677 20.1512 20.1844 20.2948 20.4864 20.5095 20.6644 20.8956 20.9366 21.0216 21.2346 21.4895 21.5838 21.7378 21.9654 22.1858 22.2632 22.4445 22.6647 23.0177 23.1863 23.3307 23.5828 23.7551 23.8524 24.3316 24.5063 24.6275 24.8561 24.9736 25.0317 25.1691 25.2954 25.5148 25.5469 25.7416 25.7842 25.8561 26.2433 26.3794 26.6589 26.7811 26.8470 26.9605 27.1476 27.2032 27.3046 27.4366 27.5645 27.8907 28.0542 28.1503 28.4126 28.5995 28.8178 28.9948 29.0404 29.1320 29.1741 29.5356 29.6911 29.7406 29.9146 30.0560 30.1987 30.3731 30.4878 30.5724 30.7722 30.8124 30.9520 31.3116 31.5609 31.7215 31.7912 31.9336 32.2015 32.2222 32.3256 32.6316 32.9066 33.1065 33.2576 33.4256 33.5811 33.6956 33.8081 33.9690 34.1594 34.3420 34.4277 34.7084 34.8612 34.9587 35.0376 35.1437 35.4590 35.6944 35.8120 36.1048 36.1456 36.2020 36.3347 36.5845 36.7184 36.7862 36.8319 37.4668 37.5676 37.7021 37.7131 37.8587 38.0606 38.2956 38.4748 38.6223 38.7737 38.8329 38.9597 39.1428 39.3831 39.6715 39.7841 40.0723 40.2008 40.2710 40.5846 40.7077 40.9643 41.0844 41.2138 41.3308 41.4509 41.5169 41.7408 41.8327 41.9795 42.2781 42.3856 42.4303 42.7484 42.8916 42.9412 43.0352 43.2076 43.6136 43.6862 43.8635 43.9695 44.1633 44.3331 44.4745 44.5740 44.8098 44.9570 44.9840 45.1387 45.4107 45.5726 45.6945 45.8286 46.1267 46.2143 46.3182 46.6943 46.8162 46.9981 47.0703 47.2090 47.2495 47.3358 47.4504 47.7700 48.2336 48.3760 48.5018 48.9107 48.9375 49.4563 49.5132 49.9673 50.1380 50.5690 50.9562 51.1133 51.2937 51.3096 51.7441 51.9377 52.0911 52.2759 52.3907 52.7609 52.8423 53.1281 53.4288 53.6273 53.9454 54.4368 54.6603 55.0303 55.3738 55.6789 55.9177 56.1009 56.2577 56.6230 56.8401 57.0836 57.2773 57.3310 57.5817 57.7689 57.8876 58.1617 58.3136 58.8408 59.1622 59.3944 59.6077 59.8056 60.0214 60.1451 60.4662 60.7458 61.1255 61.5084 61.7609 61.8936 62.2406 62.5533 62.7650 62.9138 63.2619 63.4489 63.8268 64.1033 64.1319 64.6377 64.8214 64.8938 65.2248 65.7096 65.7936 66.1921 66.3078 66.4961 66.8596 67.0334 67.1233 67.6932 68.2087 68.4718 68.8063 69.1373 69.4408 70.0683 70.3483 70.5535 70.8043 70.9350 71.2368 71.4248 71.7000 72.0108 72.2003 72.4559 72.7033 73.0346 73.4074 73.6627 73.8180 73.9110 74.0542 74.3174 74.4570 74.7478 75.0302 75.4821 75.9551 75.9682 76.1479 76.4351 76.5878 76.9568 76.9990 77.1881 77.3582 77.5820 77.6736 77.8117 78.1326 78.2594 78.6788 78.7632 78.8190 79.1195 79.2322 79.2599 79.4129 79.6237 79.7483 79.8653 79.9968 80.2597 80.4483 80.5347 80.5629 80.8170 80.9213 81.0004 81.2728 81.6840 81.8470 81.9845 82.1546 82.5179 82.6556 82.7225 82.8940 82.9414 83.0034 83.2661 83.5471 83.6289 83.9397 84.1598 84.2030 84.2978 84.4081 84.6744 84.8935 85.0386 85.0758 85.3629 85.5216 85.5946 85.6604 85.8560 85.9392 86.1486 86.1868 86.3216 86.5252 86.7830 86.8534 86.9245 87.2351 87.3538 87.4847 87.6647 87.9023 88.1709 88.4225 88.5009 88.6236 88.7191 88.8671 88.9472 89.1946 89.2833 89.3961 89.4622 89.6777 89.7371 90.0408 90.2395 90.3315 90.4440 90.6114 90.7868 90.9335 91.1196 91.2575 91.3882 91.5242 91.8512 91.8858 92.1521 92.4120 92.4737 92.7034 93.1745 93.3390 93.6829 93.7352 93.9515 94.0542 94.0959 94.2362 94.4860 94.7371 94.7658 94.8714 94.9730 95.1667 95.3444 95.7099 95.8960 95.9726 96.2300 96.4374 96.4476 96.6984 96.7555 96.8722 97.0439 97.1074 97.4189 97.4593 97.5008 97.9024 98.0044 98.1839 98.3497 98.7006 98.8284 98.9344 98.9887 99.3214 99.3939 99.5394 99.6297 99.9136 100.1329 100.4888 100.6004 100.7288 100.8368 101.0635 101.0859 101.4716 101.6117 101.7862 101.9503 102.0920 102.2446 102.6283 102.7122 102.9900 103.2070 103.3328 103.5401 103.8772 104.1701 104.2017 104.4434 104.6387 104.7613 105.0951 105.1455 105.4147 105.4980 105.7312 105.7808 105.8929 105.9762 106.3947 106.5670 106.8662 106.9852 107.1421 107.3696 107.3960 107.5321 107.7234 108.2574 108.6974 108.8584 108.9911 109.3246 109.4453 109.6885 109.7141 109.8201 109.9337 110.0409 110.4339 110.5398 110.9861 111.1124 111.2815 111.6442 111.7354 111.9329 112.2449 112.4780 112.8732 112.9104 112.9753 113.2173 113.3431 113.5975 113.7299 113.8673 114.1849 114.3166 114.4571 114.7345 114.8717 115.2597 115.3344 115.5245 115.6136 115.7304 115.8626 115.9845 116.2956 116.4778 116.6603 116.8603 116.9748 117.1156 117.3365 117.4052 117.5883 117.7307 117.9366 118.0063 118.0832 118.1649 118.2577 118.5515 118.5958 118.8605 119.1962 119.5276 119.8426 119.9840 120.2644 120.7530 120.9916 121.1599 121.4214 121.5897 121.7092 122.1954 122.3741 122.7644 122.9016 123.2683 123.4724 123.7796 123.9863 124.3062 124.4292 124.8623 125.1406 125.2691 125.5950 126.2231 126.4230 126.7127 127.2307 127.3951 127.5070 127.6276 128.4479 128.7954 129.3448 129.4379 129.5416 129.7871 130.0154 130.1092 130.2010 130.3689 130.7874 131.0255 131.4206 131.7332 132.2359 132.4315 132.7260 132.9217 133.2993 133.4013 133.6671 133.7769 134.0278 134.3706 134.6930 134.8296 134.9471 135.2438 135.4207 136.0057 136.0542 136.2637 136.6415 137.0147 137.0802 137.5577 137.7058 138.1035 138.7196 139.3582 140.0439 140.4031 140.9862 141.0767 141.4019 141.7533 141.9634 142.2066 142.5496 142.9089 142.9576 143.9613 144.1550 144.4316 144.8833 145.2769 145.3867 145.6208 145.6521 146.1424 146.3688 146.5054 146.6831 147.0213 147.1651 147.5175 148.2343 148.4832 148.9126 149.1742 149.3822 149.4235 149.7145 150.0195 150.1049 150.5196 150.6881 150.9867 151.1350 151.4629 151.5118 151.6575 152.3741 152.7982 153.1768 153.3201 153.7963 154.2742 154.7061 154.9738 155.5201 156.1848 156.5544 156.7327 156.9947 157.2334 157.5440 157.6442 158.3159 158.6934 159.1672 159.4466 159.8813 160.1743 160.5860 161.9132 162.7841 162.9194 165.0274 166.4249 167.3952 168.1051 168.8374 169.1200 170.6845 175.3925 176.7961 177.1199 178.8602 185.6539 186.8649 187.1157 188.0296 188.6178 189.2984 189.4109 189.7367 190.0912 190.4960 191.0912 192.4974 192.8341 193.8529 194.2620 194.7363 195.0565 195.8293 195.9359 199.2480 200.3366 202.4024 203.9042 204.5076 205.6594 206.0886 206.8282 209.8912 212.0885 214.4387 229.7005 230.3374 235.5348 235.7310 240.8958 241.5202 244.8023 247.7174 247.8578 248.4542 248.6728 261.5826 262.5285 563.3247 614.4518 614.9729 623.8177 629.2820 630.0327 631.2388 634.1003 634.7089 635.1395 636.7711 639.5591 641.4435 641.9133 645.2621 649.0032 649.1733 654.5973 881.2994 1210.7756 1214.9909 1563.3412 1564.7262 -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 39 S F F O O N C C C 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 0.035631 -0.219816 -0.214655 -0.272637 -0.358734 -0.150586 0.310406 -0.125628 -0.090994 0.273801 -0.315138 -0.114489 -0.174431 0.052176 -0.184681 -0.144251 -0.216867 -0.185214 0.341077 0.265093 -0.223544 -0.217995 -0.109232 0.117489 0.108574 0.109646 0.109945 0.101683 0.104414 0.096693 0.118343 0.101734 0.151080 0.096361 0.099044 0.099724 0.162642 0.148713 0.150766 0.163857 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 S F F O O N C C C 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 15.9644 9.2198 9.2147 8.2726 8.3587 7.1506 5.6896 6.1256 6.0910 5.7262 6.3151 6.1145 6.1744 5.9478 6.1847 6.1443 6.2169 6.1852 5.6589 5.7349 6.2235 6.2180 6.1092 0.8825 0.8914 0.8904 0.8901 0.8983 0.8956 0.9033 0.8817 0.8983 0.8489 0.9036 0.9010 0.9003 0.8374 0.8513 0.8492 0.8361 16.0000 9.0000 9.0000 8.0000 8.0000 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 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 0.0356 -0.2198 -0.2147 -0.2726 -0.3587 -0.1506 0.3104 -0.1256 -0.0910 0.2738 -0.3151 -0.1145 -0.1744 0.0522 -0.1847 -0.1443 -0.2169 -0.1852 0.3411 0.2651 -0.2235 -0.2180 -0.1092 0.1175 0.1086 0.1096 0.1099 0.1017 0.1044 0.0967 0.1183 0.1017 0.1511 0.0964 0.0990 0.0997 0.1626 0.1487 0.1508 0.1639 2.7791 1.0679 1.0766 1.9654 1.9459 2.9526 3.8454 3.9123 4.0493 3.5726 3.9646 3.6626 3.7862 3.9110 3.5287 3.9349 3.9325 4.0328 3.8128 3.8985 3.9367 3.9371 3.8409 1.0098 1.0229 1.0010 0.9917 1.0066 1.0047 1.0137 0.9884 1.0133 1.0014 1.0025 1.0032 1.0029 0.9981 1.0008 1.0003 0.9860 2.7791 1.0679 1.0766 1.9654 1.9459 2.9526 3.8454 3.9123 4.0493 3.5726 3.9646 3.6626 3.7862 3.9110 3.5287 3.9349 3.9325 4.0328 3.8128 3.8985 3.9367 3.9371 3.8409 1.0098 1.0229 1.0010 0.9917 1.0066 1.0047 1.0137 0.9884 1.0133 1.0014 1.0025 1.0032 1.0029 0.9981 1.0008 1.0003 0.9860 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.1238 1.2953 0.1051 1.3321 1.0116 1.0309 0.9115 0.8949 0.9634 0.9915 1.8614 0.9429 0.9977 0.9291 0.9436 0.9870 1.0065 0.9770 0.9664 0.9011 -0.1137 0.9921 0.9887 0.9827 1.4963 -0.1021 1.2818 0.9364 0.9115 0.9686 1.0224 1.3127 1.2929 1.6574 0.9747 0.9946 0.9875 0.9853 0.9507 1.4356 1.4660 1.3906 0.9858 1.3856 0.9831 0.9705 0 9 0 11 0 12 0 17 1 18 2 19 3 5 3 6 4 8 4 13 5 9 6 7 6 8 6 10 7 9 7 23 7 24 8 25 8 26 9 11 9 12 10 27 10 28 10 29 11 12 11 15 12 15 12 16 13 14 13 30 13 31 14 18 14 19 15 17 15 32 16 33 16 34 16 35 17 36 18 20 19 21 20 22 20 37 21 22 21 38 22 39 -0.019406246 -1461.213160205862 8.07336 -7.80139 0.27197 7.71917 -8.80130 -1.08213 8.78423 -9.80566 -1.02144 1.51272 3.84502