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:2.6454,-1.2663,1.0992;1.0784,-.3593,-.8163;-1.6426,3.124,-1.0933;2.3733,1.1836,.1092;.3659,2.2054,-.5109;-2.5025,-2.4985,1.845;-1.6217,-2.392,.6043;-2.2746,-3.8669,2.5007;-3.9752,-2.3655,1.4406;-2.1866,-1.4153,2.875;-.6508,-1.4077,.4683;-1.7704,-3.3116,-.4397;.1597,-1.3727,-.6589;-.9708,-3.2513,-1.5675;.017,-2.2805,-1.6872;1.9956,-.1066,.1239;1.6835,2.1637,-.6502;3.5286,1.5991,.891;2.3912,3.0409,-1.4494;1.6622,4.0138,-2.1298;-.313,3.1014,-1.19;.291,4.0565,-2.0162;-2.2767,2.1014,-.3385;-2.8884,-3.9654,3.3987;-2.5368,-4.6911,1.8355;-1.2316,-3.9974,2.7959;-4.2839,-3.1465,.7441;-4.6191,-2.4402,2.3197;-4.1711,-1.4012,.9672;-2.3663,-.4105,2.487;-2.8268,-1.5424,3.7497;-1.1525,-1.4631,3.222;-.5113,-.6557,1.2332;-2.5223,-4.0882,-.3751;-1.1085,-3.9723,-2.3629;.6535,-2.231,-2.5613;3.5881,2.6831,.8869;4.4528,1.1897,.4843;3.4239,1.2642,1.9208;3.4655,2.9727,-1.5491;2.1753,4.7261,-2.7625;-.3044,4.7891,-2.5438;-3.3446,2.2925,-.4175;-1.9867,2.1276,.7128;-2.0642,1.1084,-.7397; 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 2119.8775970667 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 6.186e-06 Time for diagonalization 0.372 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.178 sec Total time needed 0.555 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:2.6454,-1.2663,1.0992;1.0784,-.3593,-.8163;-1.6426,3.124,-1.0933;2.3733,1.1836,.1092;.3659,2.2054,-.5109;-2.5025,-2.4985,1.845;-1.6217,-2.3921,.6043;-2.2746,-3.8669,2.5007;-3.9752,-2.3655,1.4406;-2.1866,-1.4153,2.875;-.6508,-1.4077,.4683;-1.7704,-3.3116,-.4397;.1597,-1.3727,-.6589;-.9708,-3.2513,-1.5675;.017,-2.2805,-1.6872;1.9956,-.1066,.1239;1.6835,2.1637,-.6502;3.5286,1.5991,.891;2.3912,3.0409,-1.4494;1.6622,4.0138,-2.1298;-.313,3.1014,-1.19;.291,4.0565,-2.0162;-2.2767,2.1014,-.3385;-2.8884,-3.9654,3.3987;-2.5368,-4.6911,1.8355;-1.2316,-3.9974,2.7959;-4.2839,-3.1465,.7441;-4.6191,-2.4402,2.3197;-4.1711,-1.4012,.9672;-2.3663,-.4105,2.487;-2.8268,-1.5424,3.7497;-1.1525,-1.4631,3.222;-.5113,-.6557,1.2332;-2.5223,-4.0882,-.3751;-1.1085,-3.9723,-2.3629;.6535,-2.231,-2.5613;3.5881,2.6831,.8869;4.4528,1.1897,.4843;3.4239,1.2642,1.9208;3.4655,2.9727,-1.5491;2.1753,4.7261,-2.7625;-.3044,4.7891,-2.5438;-3.3446,2.2925,-.4175;-1.9867,2.1276,.7128;-2.0642,1.1084,-.7397; 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:2.6454,-1.2663,1.0992;1.0784,-.3593,-.8163;-1.6426,3.124,-1.0933;2.3733,1.1836,.1092;.3659,2.2054,-.5109;-2.5025,-2.4985,1.845;-1.6217,-2.392,.6043;-2.2746,-3.8669,2.5007;-3.9752,-2.3655,1.4406;-2.1866,-1.4153,2.875;-.6508,-1.4077,.4683;-1.7704,-3.3116,-.4397;.1597,-1.3727,-.6589;-.9708,-3.2513,-1.5675;.017,-2.2805,-1.6872;1.9956,-.1066,.1239;1.6835,2.1637,-.6502;3.5286,1.5991,.891;2.3912,3.0409,-1.4494;1.6622,4.0138,-2.1298;-.313,3.1014,-1.19;.291,4.0565,-2.0162;-2.2767,2.1014,-.3385;-2.8884,-3.9654,3.3987;-2.5368,-4.6911,1.8355;-1.2316,-3.9974,2.7959;-4.2839,-3.1465,.7441;-4.6191,-2.4402,2.3197;-4.1711,-1.4012,.9672;-2.3663,-.4105,2.487;-2.8268,-1.5424,3.7497;-1.1525,-1.4631,3.222;-.5113,-.6557,1.2332;-2.5223,-4.0882,-.3751;-1.1085,-3.9723,-2.3629;.6535,-2.231,-2.5613;3.5881,2.6831,.8869;4.4528,1.1897,.4843;3.4239,1.2642,1.9208;3.4655,2.9727,-1.5491;2.1753,4.7261,-2.7625;-.3044,4.7891,-2.5438;-3.3446,2.2925,-.4175;-1.9867,2.1276,.7128;-2.0642,1.1084,-.7397; 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 2539 GEPOL Volume 2426.7592 GEPOL Surface-area 1344.0457 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1357.41493344 2119.87759707 -3477.29253051 -6067.69702112 2590.40449061 -0.02345608 -2709.90675862 1352.49182518 2.00364003 88.000053130373 88.000053130373 176.000106260746 -113.282420046851 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 -2419.1182 -525.0305 -524.4382 -394.0730 -392.4817 -283.7509 -282.4082 -282.0398 -281.5158 -280.7413 -280.3967 -280.2929 -280.0146 -279.9777 -279.8489 -279.8463 -279.7555 -279.6794 -279.6626 -279.5498 -279.0578 -279.0459 -279.0212 -217.7076 -162.0180 -161.9107 -161.8061 -33.7565 -32.8870 -30.3949 -28.8117 -26.8798 -25.5162 -25.3571 -24.6869 -23.9803 -23.4660 -23.1749 -22.6037 -22.2215 -21.6390 -21.6060 -20.7603 -20.1567 -19.9503 -19.8243 -18.6939 -18.4043 -17.4937 -17.3071 -16.6500 -16.5241 -16.1955 -16.0444 -15.9926 -15.7950 -15.3493 -15.1655 -14.9623 -14.6125 -14.5077 -14.4411 -14.2236 -14.0169 -13.7299 -13.5820 -13.5094 -13.3452 -13.2879 -12.9220 -12.8448 -12.6409 -12.4785 -12.3190 -12.2588 -12.1651 -11.9030 -11.4430 -11.3194 -11.0970 -10.8907 -10.5035 -10.2172 -9.5131 -9.0822 -8.7942 -8.6156 -8.3493 0.6901 1.5073 1.7415 1.8964 2.1666 2.9804 3.5191 3.8171 4.1067 4.1923 4.2216 4.4085 4.5672 4.6402 4.7782 4.8369 4.9626 5.0605 5.1574 5.2513 5.4227 5.4945 5.6848 5.7479 5.8837 5.9883 6.0746 6.1967 6.2738 6.4224 6.5700 6.7627 6.7866 6.8220 6.8821 6.9738 7.1225 7.2328 7.4203 7.5122 7.6200 7.7247 7.7421 7.9177 8.1504 8.1984 8.2932 8.3152 8.5372 8.6226 8.7066 8.7925 8.8954 9.0232 9.1414 9.4699 9.5860 9.7219 9.8024 9.9758 10.0368 10.1230 10.3213 10.3409 10.5634 10.5795 10.7432 10.8620 11.0781 11.1653 11.2122 11.4210 11.4812 11.5666 11.6230 11.6554 11.7998 11.8631 12.0773 12.1871 12.2361 12.4045 12.5507 12.5925 12.6851 12.7701 13.0091 13.0866 13.1431 13.3758 13.4755 13.5682 13.7470 13.8791 13.9006 13.9369 14.0701 14.1794 14.1964 14.3487 14.4943 14.5438 14.6645 14.6907 14.7395 14.8206 14.9060 15.0355 15.0941 15.2409 15.2890 15.3336 15.5517 15.5648 15.6024 15.7832 15.9892 16.0618 16.1755 16.2189 16.3434 16.5101 16.7230 16.8795 17.0975 17.1257 17.2673 17.3446 17.4441 17.7122 17.9694 18.0930 18.2034 18.2538 18.3751 18.4382 18.5977 18.7268 18.8395 19.0682 19.0858 19.3866 19.5944 19.6484 19.6907 20.2073 20.3166 20.4492 20.6087 20.7180 20.8316 20.9570 21.1126 21.1536 21.3289 21.4183 21.5295 21.6750 21.7729 21.9647 22.0821 22.2327 22.5332 22.6893 22.7783 23.0160 23.0936 23.2031 23.3205 23.4381 23.6620 23.7128 23.9905 24.0674 24.1073 24.3881 24.6766 24.9365 25.0088 25.1035 25.1679 25.4064 25.4612 25.8348 25.8933 26.0200 26.1235 26.3737 26.4628 26.6975 26.7458 26.9463 27.1767 27.3779 27.5779 27.6394 27.8309 28.0231 28.1031 28.2856 28.3643 28.5870 28.7416 28.8140 28.9546 28.9864 29.0714 29.2645 29.4106 29.5657 29.6115 29.8850 30.0753 30.2907 30.3290 30.5928 30.7742 30.8198 31.0407 31.1246 31.2833 31.2882 31.3757 31.5958 31.7104 31.8810 32.0696 32.2139 32.2935 32.5134 32.6803 32.8872 32.9457 33.1968 33.3330 33.4092 33.5619 33.9291 33.9844 34.1312 34.2651 34.3802 34.5688 34.8771 34.9587 35.0081 35.1306 35.2467 35.3160 35.3829 35.7625 36.0100 36.1218 36.4526 36.5710 36.5862 36.9803 37.2011 37.3777 37.5795 37.6284 37.8008 37.9690 38.0742 38.1961 38.3558 38.4814 38.5811 38.9304 38.9667 39.0662 39.1966 39.2394 39.4700 39.5772 39.6653 39.9800 40.0819 40.2471 40.3949 40.5824 40.5957 40.9523 41.0444 41.1576 41.4847 41.7808 41.9534 42.0302 42.2792 42.3908 42.4757 42.6157 42.7781 42.9050 42.9512 43.1426 43.3937 43.4332 43.4907 43.6665 43.8914 43.9869 44.0761 44.2669 44.3322 44.3859 44.5647 44.6329 44.8998 44.9602 45.1572 45.1792 45.4201 45.4741 45.7091 45.7953 45.9159 46.0406 46.1177 46.1539 46.3273 46.6600 46.7406 46.9549 47.2017 47.2841 47.4893 47.5411 47.6868 47.7755 47.9925 48.0746 48.2674 48.4516 48.5555 48.6065 48.7049 49.2018 49.2817 49.4455 49.6823 50.0932 50.2105 50.3654 50.3960 50.5018 50.7444 50.9804 51.1282 51.2738 51.3514 51.5331 51.8311 52.1033 52.4164 52.5543 52.6552 53.0947 53.1837 53.4306 53.7641 53.8196 54.0199 54.2285 54.3498 54.4920 54.7892 55.1383 55.5706 55.6582 55.9339 56.1510 56.3636 56.6513 56.7206 57.1148 57.1918 57.5121 57.8335 57.9064 58.4376 58.6434 58.8436 59.1435 59.2767 59.6648 59.9701 60.3435 60.5330 60.8278 61.1940 61.3256 61.3576 61.7151 62.2949 62.3497 62.4856 62.5731 62.7738 63.1535 63.2070 63.5963 63.9402 64.1879 64.5654 64.8760 65.2265 65.5181 65.8312 65.9010 66.5279 66.6234 66.6986 67.1483 67.3527 67.7147 68.0320 68.3267 68.4889 68.6031 68.7712 69.2702 69.4888 69.8048 70.0183 70.2631 70.9549 70.9991 71.1644 71.7975 72.0726 72.6284 73.0139 73.0797 73.1398 73.2433 73.5206 73.7682 73.9540 74.0831 74.2895 74.5191 74.8172 74.9454 75.2337 75.5724 75.8760 75.9576 76.0913 76.2024 76.4050 76.7167 76.9288 77.0639 77.1068 77.3920 77.5191 77.8652 78.0639 78.0976 78.1912 78.4367 78.6130 78.7591 78.9492 79.0552 79.3435 79.4255 79.5729 79.6477 79.7428 79.8567 80.0724 80.1453 80.3158 80.4603 80.7400 80.8351 81.0114 81.1650 81.4109 81.5500 81.5702 81.8413 81.9927 82.1646 82.3364 82.6693 82.7395 82.9429 83.1590 83.2776 83.4358 83.5773 83.6322 83.6783 83.8503 84.0217 84.1151 84.3647 84.6967 84.7332 84.9393 84.9480 85.0795 85.1528 85.2690 85.5043 85.5706 85.6645 85.8361 86.0671 86.2209 86.2749 86.3758 86.5083 86.6419 86.8172 86.9416 87.0045 87.2005 87.3812 87.4494 87.6011 87.7217 88.0038 88.3278 88.4004 88.6649 88.7394 88.8612 88.9651 89.2093 89.2624 89.3873 89.4801 89.6671 89.7556 90.1139 90.2042 90.3203 90.5427 90.6013 90.6937 90.8700 91.0722 91.2594 91.3917 91.6166 91.7092 91.9945 92.1274 92.2945 92.3302 92.4218 92.6145 92.9120 93.0093 93.2190 93.2966 93.3654 93.5080 93.7953 93.8375 93.9520 93.9626 94.2235 94.3476 94.4413 94.5353 94.6490 94.7322 94.8320 94.9646 95.0414 95.2614 95.4475 95.5330 95.5702 95.7913 95.9179 96.1682 96.2605 96.4680 96.5300 96.6432 96.6515 96.8537 96.9511 97.1009 97.2832 97.4290 97.6099 97.7591 97.9624 98.0899 98.3500 98.4129 98.5673 98.7484 99.1357 99.1771 99.2677 99.4206 99.6493 99.6781 99.9189 100.1139 100.5087 100.6071 100.8491 101.2324 101.3050 101.4796 101.7553 101.8989 102.1034 102.3889 102.4287 102.7993 102.9150 103.1886 103.4511 103.4959 103.7785 103.7929 103.8919 104.0989 104.2645 104.3675 104.6649 104.9109 105.0640 105.1240 105.3300 105.5175 105.5771 106.1199 106.1277 106.2223 106.4059 106.4840 106.6721 106.7629 106.8901 107.0696 107.2562 107.5405 107.6648 107.8153 107.9353 108.0201 108.2606 108.3067 108.6316 108.9296 109.0102 109.2486 109.4207 109.6260 109.8097 109.9215 110.2220 110.6932 111.0835 111.2604 111.4294 111.5425 111.6911 111.7939 111.9091 112.1034 112.3384 112.4977 112.5618 112.6190 112.9537 113.2445 113.4721 113.8045 114.0012 114.2596 114.3116 114.4933 114.6779 115.0072 115.1016 115.2127 115.6252 115.7202 115.7506 115.8897 116.0754 116.1090 116.3973 116.4504 116.5470 116.5770 117.0491 117.1058 117.1497 117.2227 117.3481 117.4434 117.5614 117.6657 117.7932 118.0330 118.0924 118.2379 118.4331 118.7275 118.8582 118.9549 119.1836 119.3307 119.4731 119.7787 119.9662 120.0627 120.3062 120.5644 120.6941 120.8027 120.9733 121.1334 121.2488 121.4312 121.6745 121.8432 122.4169 122.6511 122.8184 123.0683 123.3744 123.4942 123.7568 124.0454 124.4242 124.5894 124.7803 125.0668 125.1519 125.3964 125.5723 125.9421 126.3259 126.5603 126.6058 127.1242 127.3510 127.5786 128.0229 128.7651 128.9219 129.0908 129.1993 129.3157 129.5222 129.7051 129.9479 130.1851 130.2475 130.7004 130.8673 130.9769 131.0962 131.3163 131.5234 131.7346 131.9992 132.1326 132.3332 132.7422 133.3777 133.5726 134.0008 134.1142 134.2659 134.3635 134.4674 134.7621 134.8160 135.0578 135.6084 135.7302 136.1775 136.4872 136.7101 136.9187 137.1735 137.6278 137.7782 138.0005 138.3728 138.8605 139.3733 139.5502 139.9829 140.3009 140.8148 141.2839 141.3432 141.6060 141.7711 141.8940 141.9591 142.0524 142.5540 142.5976 142.9054 143.2192 143.5987 143.7956 144.1290 144.3054 144.7868 144.8725 145.2238 145.4080 145.6389 145.7069 145.8140 145.9854 146.0431 146.2750 146.5162 146.8227 146.8649 147.2931 147.3609 147.5276 147.8728 148.2480 148.3225 148.8226 148.9738 149.1389 149.2297 149.4661 149.5563 149.7782 149.8017 150.2437 150.2724 150.5803 150.6793 151.0041 151.1931 151.6143 151.9035 152.0828 152.4087 152.7534 153.1176 153.2343 153.6059 154.0592 154.1847 154.5251 155.3022 155.4119 155.4807 155.6490 155.7567 156.0523 156.2798 156.7436 157.4898 157.8837 158.4220 158.6128 158.7234 159.4296 159.5376 159.6198 159.8638 160.4207 160.7648 161.3364 161.6995 162.2465 162.8648 163.3469 163.8339 164.1034 165.9204 167.0451 167.5610 167.9044 168.0261 168.2487 169.2955 170.7392 170.8769 173.1800 176.8376 178.9598 180.1419 180.7865 185.2952 186.0731 187.1638 188.0000 188.2471 188.6565 189.0958 190.1414 191.5593 192.0207 193.3897 195.4945 198.0554 201.1553 201.4733 205.6154 206.5678 246.1283 250.2719 261.0013 556.1437 620.6124 624.6721 626.8670 627.5841 632.3748 632.8314 634.4320 634.9504 637.1964 637.8114 638.5357 645.6032 646.1288 647.6938 648.6957 649.2509 651.9412 657.3091 893.2579 904.5990 1208.8667 1214.2127 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 -0.412841 -0.275866 -0.312108 -0.044104 -0.388220 0.325165 -0.019912 -0.324821 -0.324544 -0.349484 -0.215435 -0.223123 0.264444 -0.156558 -0.230700 0.275688 0.211829 -0.165003 -0.232412 -0.081811 0.386569 -0.224580 -0.108118 0.096240 0.096668 0.103160 0.096930 0.096461 0.100274 0.098148 0.100939 0.099700 0.136170 0.140101 0.153186 0.146886 0.114128 0.124067 0.109088 0.161974 0.161680 0.148552 0.130745 0.104291 0.106558 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 16.4128 8.2759 8.3121 7.0441 7.3882 5.6748 6.0199 6.3248 6.3245 6.3495 6.2154 6.2231 5.7356 6.1566 6.2307 5.7243 5.7882 6.1650 6.2324 6.0818 5.6134 6.2246 6.1081 0.9038 0.9033 0.8968 0.9031 0.9035 0.8997 0.9019 0.8991 0.9003 0.8638 0.8599 0.8468 0.8531 0.8859 0.8759 0.8909 0.8380 0.8383 0.8514 0.8693 0.8957 0.8934 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 -0.4128 -0.2759 -0.3121 -0.0441 -0.3882 0.3252 -0.0199 -0.3248 -0.3245 -0.3495 -0.2154 -0.2231 0.2644 -0.1566 -0.2307 0.2757 0.2118 -0.1650 -0.2324 -0.0818 0.3866 -0.2246 -0.1081 0.0962 0.0967 0.1032 0.0969 0.0965 0.1003 0.0981 0.1009 0.0997 0.1362 0.1401 0.1532 0.1469 0.1141 0.1241 0.1091 0.1620 0.1617 0.1486 0.1307 0.1043 0.1066 2.0016 2.0934 2.0977 3.2358 2.9987 3.6219 3.6713 3.9172 3.9217 3.9311 3.9348 3.9814 3.6809 3.9544 4.0642 4.2437 4.0079 3.8619 3.9023 3.9183 3.9805 3.9121 3.8680 1.0040 1.0047 1.0038 1.0047 1.0039 1.0042 1.0022 1.0078 1.0031 1.0177 1.0030 0.9920 1.0039 1.0001 0.9950 1.0123 0.9942 0.9893 1.0050 0.9942 0.9992 0.9917 2.0016 2.0934 2.0977 3.2358 2.9987 3.6219 3.6713 3.9172 3.9217 3.9311 3.9348 3.9814 3.6809 3.9544 4.0642 4.2437 4.0079 3.8619 3.9023 3.9183 3.9805 3.9121 3.8680 1.0040 1.0047 1.0038 1.0047 1.0039 1.0042 1.0022 1.0078 1.0031 1.0177 1.0030 0.9920 1.0039 1.0001 0.9950 1.0123 0.9942 0.9893 1.0050 0.9942 0.9992 0.9917 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.7673 0.8394 1.1094 1.1575 0.8868 1.3016 0.9976 0.9048 1.4313 1.4169 0.9055 0.9152 0.9157 0.9098 1.3505 1.3472 0.9909 0.9889 0.9894 0.9895 0.9913 0.9899 0.9957 0.9968 0.9961 1.3753 0.9525 1.5008 0.9770 1.4434 1.4068 0.9856 0.9810 1.4461 0.9831 0.9792 0.9699 1.3625 0.9734 1.4858 0.9728 1.3030 0.9802 0.9824 0.9812 0.9762 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 -0.023382487 -1357.438315932051 -19.73253 19.23231 -0.50022 -9.44800 11.11039 1.66239 12.79890 -13.42093 -0.62202 1.84409 4.68731