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 37 38 39 40 41 42 43 44 S O O N N C 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 H H H H H 1 2 2 3 3 4 4 4 4 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 5 5 5 5 5 5 308.2697999999998 AuxInfo=1/0/N:8,9,10,18,23,14,20,12,15,19,22,11,7,13,17,21,16,6,5,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1/rA:45nS1OONN2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s2s11;s12;s13s14;s1s2s4;s4s5;s4;s17;s19;s3s5;s20s21;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s18;s18;s18;s19;s20;s22;s23;s23;s23;/rC:2.6811,-1.3053,-.2226;.389,-.1187,.3565;.5632,5.511,.2736;1.8724,1.1854,-.6366;1.1501,3.343,-.1722;-2.7786,-3.8437,-.1764;-1.6939,-3.1053,.6006;-4.0329,-3.9785,.6955;-2.2614,-5.2394,-.5461;-3.1673,-3.115,-1.4619;-1.0898,-1.9478,.1162;-1.2645,-3.59,1.8379;-.1094,-1.3073,.8549;-.2843,-2.9354,2.5677;.3062,-1.7766,2.085;1.6155,-.0493,-.1718;.8689,2.1848,-.7529;3.2188,1.5208,-1.0752;-.2806,1.9605,-1.4856;-1.1897,3.0095,-1.5825;.2912,4.3331,-.2889;-.9174,4.2187,-.9826;1.7675,5.6459,1.0122;-4.4223,-3.0013,.9876;-4.8209,-4.4986,.1463;-3.8448,-4.5473,1.6071;-2.0157,-5.8321,.3365;-3.0177,-5.7901,-1.11;-1.3646,-5.1787,-1.1656;-2.331,-3.0273,-2.158;-3.9552,-3.6692,-1.975;-3.552,-2.112,-1.2667;-1.3749,-1.5237,-.8372;-1.7011,-4.4915,2.2496;.0248,-3.3319,3.5263;1.066,-1.2568,2.653;3.9429,1.3264,-.2864;3.2529,2.5761,-1.3275;3.496,.9408,-1.9547;-.4607,1.0156,-1.9779;-2.1061,2.8779,-2.1427;-1.5988,5.056,-1.0482;1.7625,6.6593,1.407;2.65,5.5142,.3837;1.8182,4.9411,1.8436; 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 1371 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 1032 ENuc 2045.6836944018 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 6.003e-06 Time for diagonalization 0.368 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.175 sec Total time needed 0.548 sec 16 8 8 7 7 6 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 1 1 1 1 1 308.2697999999998 AuxInfo=1/0/N:8,9,10,18,23,14,20,12,15,19,22,11,7,13,17,21,16,6,5,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1/rA:45nS1OONN2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s2s11;s12;s13s14;s1s2s4;s4s5;s4;s17;s19;s3s5;s20s21;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s18;s18;s18;s19;s20;s22;s23;s23;s23;/rC:2.6811,-1.3053,-.2226;.389,-.1187,.3565;.5632,5.511,.2736;1.8724,1.1854,-.6366;1.1501,3.343,-.1722;-2.7786,-3.8437,-.1764;-1.6939,-3.1053,.6006;-4.0329,-3.9785,.6955;-2.2614,-5.2394,-.5461;-3.1673,-3.115,-1.4619;-1.0898,-1.9478,.1162;-1.2645,-3.59,1.8379;-.1094,-1.3073,.8549;-.2843,-2.9354,2.5677;.3062,-1.7766,2.085;1.6155,-.0493,-.1718;.8689,2.1848,-.7529;3.2188,1.5208,-1.0752;-.2806,1.9605,-1.4856;-1.1897,3.0095,-1.5825;.2912,4.3331,-.2889;-.9174,4.2187,-.9826;1.7675,5.6459,1.0122;-4.4223,-3.0013,.9876;-4.8209,-4.4986,.1463;-3.8448,-4.5473,1.6071;-2.0157,-5.8321,.3365;-3.0177,-5.7901,-1.11;-1.3646,-5.1787,-1.1656;-2.331,-3.0273,-2.158;-3.9552,-3.6692,-1.975;-3.552,-2.112,-1.2667;-1.3749,-1.5237,-.8372;-1.7011,-4.4915,2.2496;.0248,-3.3319,3.5263;1.066,-1.2568,2.653;3.9429,1.3264,-.2864;3.2529,2.5761,-1.3275;3.496,.9408,-1.9547;-.4607,1.0156,-1.9779;-2.1061,2.8779,-2.1427;-1.5988,5.056,-1.0482;1.7625,6.6593,1.407;2.65,5.5142,.3837;1.8182,4.9411,1.8436; 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" 308.2697999999998 AuxInfo=1/0/N:8,9,10,18,23,14,20,12,15,19,22,11,7,13,17,21,16,6,5,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1/rA:45nS1OONN2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s2s11;s12;s13s14;s1s2s4;s4s5;s4;s17;s19;s3s5;s20s21;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s18;s18;s18;s19;s20;s22;s23;s23;s23;/rC:2.6811,-1.3053,-.2226;.389,-.1187,.3565;.5632,5.511,.2736;1.8724,1.1854,-.6366;1.1501,3.343,-.1722;-2.7786,-3.8437,-.1764;-1.6939,-3.1053,.6006;-4.0329,-3.9785,.6955;-2.2614,-5.2394,-.5461;-3.1673,-3.115,-1.4619;-1.0898,-1.9478,.1162;-1.2645,-3.59,1.8379;-.1094,-1.3073,.8549;-.2843,-2.9354,2.5677;.3062,-1.7766,2.085;1.6155,-.0493,-.1718;.8689,2.1848,-.7529;3.2188,1.5208,-1.0752;-.2806,1.9605,-1.4856;-1.1897,3.0095,-1.5825;.2912,4.3331,-.2889;-.9174,4.2187,-.9826;1.7675,5.6459,1.0122;-4.4223,-3.0013,.9876;-4.8209,-4.4986,.1463;-3.8448,-4.5473,1.6071;-2.0157,-5.8321,.3365;-3.0177,-5.7901,-1.11;-1.3646,-5.1787,-1.1656;-2.331,-3.0273,-2.158;-3.9552,-3.6692,-1.975;-3.552,-2.112,-1.2667;-1.3749,-1.5237,-.8372;-1.7011,-4.4915,2.2496;.0248,-3.3319,3.5263;1.066,-1.2568,2.653;3.9429,1.3264,-.2864;3.2529,2.5761,-1.3275;3.496,.9408,-1.9547;-.4607,1.0156,-1.9779;-2.1061,2.8779,-2.1427;-1.5988,5.056,-1.0482;1.7625,6.6593,1.407;2.65,5.5142,.3837;1.8182,4.9411,1.8436; 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 2563 GEPOL Volume 2426.9185 GEPOL Surface-area 1341.6408 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1357.41669781 2045.68369440 -3403.10039221 -5919.02888538 2515.92849317 -0.02266895 -2709.90769552 1352.49099771 2.00364195 88.000011571458 88.000011571458 176.000023142915 -113.281128645827 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2419.0913 -525.0997 -524.4539 -393.9724 -392.5471 -283.7467 -282.4263 -282.0180 -281.4799 -280.7638 -280.3312 -280.2825 -280.0283 -279.9929 -279.8541 -279.8383 -279.7596 -279.7098 -279.6872 -279.5847 -279.0605 -279.0602 -279.0366 -217.6824 -161.9945 -161.8833 -161.7810 -33.7586 -32.9041 -30.3754 -28.8011 -26.8946 -25.5114 -25.3588 -24.6372 -24.0676 -23.3864 -23.2545 -22.6744 -22.0206 -21.6368 -21.6163 -20.9024 -20.2134 -19.8694 -19.7950 -18.7075 -18.4412 -17.2782 -17.1810 -16.7592 -16.6320 -16.2525 -16.0895 -16.0169 -15.8471 -15.3017 -15.1424 -14.9545 -14.6300 -14.5329 -14.3961 -14.2300 -14.0642 -13.6960 -13.6610 -13.4940 -13.3764 -13.2803 -12.8830 -12.8487 -12.6507 -12.4956 -12.3213 -12.2529 -12.1378 -11.9075 -11.4309 -11.3143 -11.1047 -10.7304 -10.4499 -10.3773 -9.3657 -9.1374 -9.1186 -8.4513 -8.4271 0.8366 1.5091 1.7083 1.7809 2.2330 3.1413 3.4670 3.8614 4.1025 4.1793 4.5002 4.5396 4.6094 4.6937 4.7303 4.7549 4.8933 4.9752 5.1821 5.2539 5.3261 5.5230 5.6269 5.7344 5.7696 5.8892 6.0022 6.0622 6.1988 6.3289 6.6423 6.7354 6.7594 6.7679 6.8383 6.9409 7.0319 7.0825 7.1669 7.3966 7.4588 7.6471 7.7010 7.9503 7.9901 8.1315 8.1892 8.2805 8.4062 8.5591 8.6184 8.7602 8.9674 9.0041 9.1547 9.1972 9.4338 9.6031 9.7375 9.7834 9.9145 10.0297 10.2023 10.3847 10.4491 10.5666 10.6182 10.7415 10.9210 11.0059 11.1185 11.2606 11.2819 11.4116 11.5817 11.7481 11.9130 11.9442 11.9584 12.1221 12.2787 12.3122 12.4068 12.4876 12.6304 12.7802 12.8753 12.8847 13.0727 13.1925 13.4057 13.4854 13.5941 13.7168 13.7700 13.8183 13.9720 14.1334 14.1986 14.3019 14.3353 14.4133 14.6016 14.6333 14.6644 14.7587 14.7932 14.9380 14.9927 15.0163 15.1787 15.1877 15.2681 15.3388 15.4180 15.5659 15.7416 15.8342 15.8631 16.1454 16.3277 16.4745 16.5914 16.6797 16.7769 16.9782 17.0970 17.1714 17.3411 17.4736 17.5960 17.8039 17.8361 17.9910 18.0625 18.3859 18.5252 18.5838 18.6220 18.9621 19.0216 19.1979 19.3983 19.4485 19.6601 19.7727 20.1148 20.1608 20.2360 20.3604 20.7525 20.8009 20.9705 21.0853 21.1784 21.2741 21.5178 21.5314 21.7194 21.7492 21.7991 22.0421 22.1419 22.3450 22.6206 22.8969 22.9615 23.0670 23.2505 23.3835 23.7121 23.8251 23.8568 24.0666 24.3583 24.5262 24.5620 24.7487 24.8439 24.9432 25.0631 25.1515 25.2825 25.5521 25.5620 25.8320 25.9865 26.0515 26.1725 26.3015 26.5044 26.6233 26.9144 27.0405 27.2885 27.5047 27.6317 27.8027 28.0167 28.1205 28.2807 28.3143 28.4559 28.5936 28.7308 28.8192 28.9192 29.0225 29.0576 29.3513 29.5489 29.5810 29.9150 30.1063 30.1804 30.2676 30.4733 30.6677 30.8839 31.0596 31.0770 31.2199 31.3708 31.5284 31.5590 31.7194 31.9090 32.1242 32.3407 32.3917 32.4406 32.6569 32.7414 32.8806 33.1251 33.2412 33.4683 33.5774 33.7559 33.8607 33.9300 34.1363 34.3076 34.3889 34.4254 34.7417 34.9167 35.0808 35.3415 35.4754 35.5412 35.7353 35.9343 36.1921 36.2882 36.7222 36.8113 36.8966 37.1723 37.3619 37.5243 37.6301 37.7302 37.9228 38.0765 38.3895 38.5040 38.5720 38.6412 38.7129 38.8036 38.9806 39.0673 39.2287 39.3594 39.5488 39.6834 39.8639 39.9604 40.1658 40.2196 40.5358 40.7001 40.8982 40.9357 41.2111 41.3068 41.3991 41.9607 42.0307 42.1707 42.2077 42.3669 42.5953 42.6788 42.8024 42.8750 43.0494 43.3334 43.4538 43.5534 43.6966 43.9164 43.9276 44.1582 44.2025 44.3159 44.4241 44.5115 44.6591 44.8364 44.9608 45.0577 45.1452 45.2469 45.3935 45.6932 45.8007 45.8918 46.0727 46.3337 46.4660 46.5245 46.6729 46.9544 46.9916 47.1182 47.1621 47.4932 47.5843 47.6457 47.9431 48.0013 48.1563 48.2885 48.3179 48.6745 48.7640 48.9248 49.0135 49.3773 49.6735 49.7872 49.9492 50.1036 50.2817 50.4710 50.6970 50.7483 51.1253 51.1700 51.2454 51.5434 51.8127 51.8735 52.1789 52.3898 52.4550 52.5781 53.0613 53.1301 53.3281 53.5003 53.8469 53.9613 54.1181 54.3306 54.6598 54.8518 55.2180 55.4754 55.8383 55.8932 56.1401 56.5319 56.7679 56.8051 56.9545 57.1916 57.6157 57.9806 58.1059 58.2971 58.9550 59.1959 59.2324 59.8419 60.1960 60.5243 60.7470 60.8413 60.9783 61.0373 61.3762 61.4894 61.6256 61.8796 62.2469 62.3659 62.6239 62.8271 62.9496 63.4040 63.7585 64.0010 64.3308 64.7314 65.1094 65.3315 65.5774 65.9017 66.2577 66.3920 66.7999 66.8921 67.4167 67.5953 67.7918 67.9880 68.2366 68.5750 68.8626 69.2910 69.3240 69.5954 69.8591 70.3833 70.8392 71.1210 71.2039 71.3995 71.9514 72.2244 72.4103 72.6176 72.7871 73.0889 73.2131 73.3823 73.5968 73.6578 74.0326 74.1800 74.6351 74.7220 74.8810 75.3183 75.5962 75.8195 76.1554 76.4309 76.5071 76.6123 76.8011 76.8911 77.0548 77.2252 77.4001 77.6961 77.9142 78.0922 78.1089 78.2487 78.5062 78.6432 78.8102 78.9445 79.0290 79.2031 79.4574 79.5660 79.6554 79.7818 80.0392 80.2783 80.3120 80.5789 80.7681 80.9428 80.9619 81.1209 81.3397 81.5674 81.5938 81.7066 81.8375 81.9792 82.1352 82.3824 82.4747 82.7259 82.9106 83.0797 83.3627 83.4771 83.5125 83.6876 83.8870 83.9906 84.1753 84.3212 84.5602 84.7304 84.8033 84.8387 85.0004 85.0674 85.1597 85.2964 85.4772 85.5641 85.7406 86.0240 86.1179 86.2169 86.2682 86.3349 86.5175 86.6536 86.7905 86.8715 87.0092 87.0529 87.2444 87.3534 87.6146 87.7541 87.8402 88.1058 88.2693 88.5730 88.7265 88.8406 89.0516 89.2261 89.2643 89.3273 89.4189 89.5425 89.7624 89.9871 90.3846 90.5513 90.6380 90.8065 90.8985 91.0178 91.1424 91.3124 91.6893 91.7883 91.9691 92.0595 92.2467 92.4447 92.5097 92.7178 92.8651 92.9594 93.0564 93.1575 93.3235 93.3807 93.4498 93.7575 93.7794 93.8196 93.9582 94.1490 94.2207 94.4468 94.5502 94.7347 94.8417 94.9612 95.0298 95.2924 95.3802 95.4229 95.5042 95.6501 95.8537 95.9428 96.0597 96.1292 96.3904 96.5656 96.5997 96.7663 96.8731 97.0867 97.3192 97.4087 97.4747 97.6140 97.7193 97.9782 98.2216 98.3142 98.5592 98.6588 98.7057 98.9810 99.0653 99.2517 99.4888 99.6496 99.8711 99.9115 100.2623 100.6286 100.7697 100.8145 101.2173 101.5219 101.5746 101.6613 101.9975 102.2169 102.5023 102.6477 102.7566 102.9834 103.3150 103.3648 103.4816 103.6651 103.7105 103.9425 104.0828 104.2056 104.6354 104.9386 105.0343 105.1052 105.2501 105.3225 105.6997 105.7997 106.0517 106.2849 106.4072 106.5375 106.5725 106.6735 106.8362 107.0711 107.4065 107.4736 107.6259 107.6983 107.7844 108.0391 108.2600 108.4366 108.4883 108.8969 108.9669 109.0784 109.3805 109.6478 109.8092 109.9258 110.0912 110.3858 110.5646 110.8626 111.0009 111.2213 111.4282 111.4580 111.9153 112.0530 112.0760 112.2673 112.4529 112.6006 112.9592 113.5859 113.7017 113.7718 113.9833 114.2279 114.3326 114.5030 114.5944 114.7884 115.1256 115.3630 115.4521 115.6108 115.6217 115.6794 115.7918 115.9334 116.1920 116.3409 116.3966 116.5108 116.6548 116.9346 116.9773 117.0386 117.1365 117.3729 117.3991 117.5512 117.6663 117.7316 117.9702 118.0987 118.3325 118.6263 118.7195 118.9134 119.0745 119.2182 119.3673 119.5101 119.6607 119.8647 120.1784 120.2535 120.5063 120.7167 120.7704 120.8957 121.0890 121.1771 121.2299 121.9221 122.1985 122.2741 122.7161 122.8476 123.1496 123.7110 123.8644 124.0168 124.2002 124.2163 124.5448 124.6675 124.9354 124.9998 125.2441 125.4897 125.7585 126.4754 126.5538 126.8216 127.4169 127.4686 127.6523 128.3955 128.9676 129.0902 129.1750 129.3318 129.4553 129.7148 129.8062 129.9509 130.2019 130.4519 130.6945 131.0052 131.0588 131.2758 131.4109 131.5102 131.8857 132.1158 132.4680 132.6612 133.2034 133.3329 133.9635 134.0090 134.0575 134.1982 134.4273 134.9100 135.0100 135.3106 135.5055 135.7712 135.9948 136.2625 136.4880 136.6072 136.8171 136.9852 137.2915 138.0249 138.3111 139.0247 139.3780 139.4894 139.9221 140.2871 140.4384 141.2363 141.3425 141.4906 141.8002 141.8886 142.0773 142.2000 142.5491 142.6303 142.8323 143.1105 143.4483 143.7393 144.0312 144.1465 144.8379 144.9585 145.1802 145.3343 145.4093 145.5394 145.6631 145.8132 145.9265 146.1436 146.3488 146.4424 146.5305 146.7452 147.1804 147.5467 147.9017 148.0063 148.2088 148.5691 148.7705 148.9823 149.1307 149.2222 149.3603 149.5321 149.8041 149.9751 150.0960 150.3196 150.7826 150.8518 151.0982 151.5078 151.8702 151.9883 152.1233 152.4990 152.9254 153.4596 153.8483 154.0801 154.4100 154.9018 155.0660 155.1923 155.2521 155.4091 155.5078 155.9000 156.0917 156.3314 156.9577 158.3252 158.5332 158.6156 159.0412 159.2626 159.2842 159.6142 159.9797 160.3751 160.7978 161.2955 161.3985 162.3790 162.8259 163.0791 163.8394 164.1795 164.6592 166.3886 167.2036 168.1931 168.2166 168.6224 169.4780 170.5289 170.9132 173.1134 177.8887 179.0150 180.3284 182.0987 183.7165 185.1945 187.1364 188.0555 188.0846 188.8273 189.3224 189.9937 191.5130 191.9799 194.1506 195.6107 197.7463 200.2788 201.2975 204.8972 206.3390 245.8078 251.0383 260.8804 557.0016 620.3661 625.7897 627.1776 627.5605 632.6686 632.7854 634.3774 634.8092 636.8476 637.8011 638.3725 645.5426 646.1025 647.4823 648.5112 648.9942 651.8016 657.2672 893.1465 904.3460 1208.7624 1214.1689 -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 40 41 42 43 44 S O O N N C 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 H H H H H -0.419610 -0.278423 -0.309569 -0.047495 -0.409917 0.317151 -0.060712 -0.322933 -0.321106 -0.360567 -0.178261 -0.200190 0.210176 -0.170838 -0.166645 0.290663 0.231648 -0.152277 -0.235690 -0.088941 0.385097 -0.210407 -0.115361 0.102674 0.096424 0.096370 0.096340 0.096302 0.102618 0.100239 0.100863 0.104633 0.137797 0.138858 0.153873 0.146729 0.115210 0.105358 0.110865 0.158457 0.160307 0.148278 0.127927 0.107363 0.106718 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 S O O N N C 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 H H H H H 16.4196 8.2784 8.3096 7.0475 7.4099 5.6828 6.0607 6.3229 6.3211 6.3606 6.1783 6.2002 5.7898 6.1708 6.1666 5.7093 5.7684 6.1523 6.2357 6.0889 5.6149 6.2104 6.1154 0.8973 0.9036 0.9036 0.9037 0.9037 0.8974 0.8998 0.8991 0.8954 0.8622 0.8611 0.8461 0.8533 0.8848 0.8946 0.8891 0.8415 0.8397 0.8517 0.8721 0.8926 0.8933 16.0000 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4196 -0.2784 -0.3096 -0.0475 -0.4099 0.3172 -0.0607 -0.3229 -0.3211 -0.3606 -0.1783 -0.2002 0.2102 -0.1708 -0.1666 0.2907 0.2316 -0.1523 -0.2357 -0.0889 0.3851 -0.2104 -0.1154 0.1027 0.0964 0.0964 0.0963 0.0963 0.1026 0.1002 0.1009 0.1046 0.1378 0.1389 0.1539 0.1467 0.1152 0.1054 0.1109 0.1585 0.1603 0.1483 0.1279 0.1074 0.1067 1.9918 2.1236 2.0952 3.2268 2.9802 3.6229 3.7016 3.9178 3.9209 3.9293 4.0324 3.9609 3.7691 3.9654 4.0221 4.2164 3.9679 3.8630 3.9262 3.9316 3.9762 3.9105 3.8641 1.0030 1.0039 1.0049 1.0044 1.0038 1.0039 1.0004 1.0078 1.0004 1.0045 1.0037 0.9925 1.0037 1.0021 1.0117 1.0040 0.9999 0.9902 1.0046 0.9938 0.9942 0.9975 1.9918 2.1236 2.0952 3.2268 2.9802 3.6229 3.7016 3.9178 3.9209 3.9293 4.0324 3.9609 3.7691 3.9654 4.0221 4.2164 3.9679 3.8630 3.9262 3.9316 3.9762 3.9105 3.8641 1.0030 1.0039 1.0049 1.0044 1.0038 1.0039 1.0004 1.0078 1.0004 1.0045 1.0037 0.9925 1.0037 1.0021 1.0117 1.0040 0.9999 0.9902 1.0046 0.9938 0.9942 0.9975 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.7584 0.8367 1.1032 1.1629 0.8843 1.3066 0.9855 0.9080 1.4393 1.3963 0.9034 0.9191 0.9219 0.9063 1.3570 1.3460 0.9907 0.9904 0.9884 0.9887 0.9907 0.9895 0.9957 0.9955 0.9993 1.4758 0.9472 1.4862 0.9798 1.4029 1.4109 0.9831 0.9792 1.4397 0.9752 0.9821 0.9763 1.3713 0.9716 1.4797 0.9734 1.3149 0.9808 0.9821 0.9798 0.9781 0 15 1 12 1 15 2 20 2 22 3 15 3 16 3 17 4 16 4 20 5 6 5 7 5 8 5 9 6 10 6 11 7 23 7 24 7 25 8 26 8 27 8 28 9 29 9 30 9 31 10 12 10 32 11 13 11 33 12 14 13 14 13 34 14 35 16 18 17 36 17 37 17 38 18 19 18 39 19 21 19 40 20 21 21 41 22 42 22 43 22 44 -0.021270569 -1357.437968378134 -16.99469 15.67067 -1.32402 -15.76878 16.87037 1.10159 -2.24596 1.81741 -0.42855 1.77488 4.51138