Orca 5.0.2 RELEASE 1 2 3 4 5 6 17s13p8d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 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 Br Cl O O N N N N N N C 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 1 2 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 459.59929999999974 AuxInfo=1/0/N:19,29,28,25,27,15,17,21,26,12,18,13,24,14,23,11,22,20,16,1,2,10,8,9,5,7,6,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,24.2,26.2,28.1,29.1/rA:43nBrClO1O1NNN2NN2N1C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;;;;s5;s11;s11;s6;s12;s3s5s14;s13;s15s17;s12;s4s8s13;s14;s6s9;s1s7s21;s2s22;s24;s10s18;s9;s25s27;s8;s5;s15;s17;s19;s19;s19;s21;s8;s25;s27;s28;s29;s29;s29;/rC:4.0219,3.0695,.97;-1.1129,.7244,3.1089;-.6433,-1.1016,.213;.4199,-1.3223,-2.691;-.9717,.7198,-1.0959;1.4329,.245,1.5855;2.5159,.9432,1.9064;-.8018,-3.1502,-2.201;1.8194,-1.85,2.5054;-6.1314,-1.6307,-4.7504;-2.0228,.2062,-1.8667;-3.1696,.9971,-2.0131;-1.9331,-1.0521,-2.4753;.8417,.7012,.4523;-4.2194,.5106,-2.7759;-.3222,.02,-.1412;-3.0036,-1.5273,-3.2157;-4.1438,-.7467,-3.3658;-3.2737,2.3361,-1.3505;-.6632,-1.8479,-2.4506;1.6036,1.7563,.0102;1.0265,-.8045,2.4502;2.6257,1.8466,.9608;-.1233,-.6776,3.2184;-.4612,-1.7112,4.0738;-5.2394,-1.2373,-4.1334;1.5007,-2.8393,3.3302;.37,-2.8167,4.1284;.3372,-4.0325,-2.1014;-.7662,1.7052,-1.198;-5.1116,1.1105,-2.898;-2.9488,-2.4905,-3.7047;-3.1287,2.2612,-.272;-2.5274,3.0373,-1.7304;-4.2527,2.7764,-1.5273;1.4623,2.3539,-.8753;-1.705,-3.5023,-1.9254;-1.3496,-1.6512,4.6871;2.1743,-3.6857,3.3521;.1429,-3.6459,4.7829;.9956,-3.747,-1.2818;.9146,-4.0441,-3.0229;-.0239,-5.0383,-1.9156; 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 1586 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 238 Dim 1123 ENuc 3342.7814120181 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 3.947e-06 Time for diagonalization 0.326 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.282 sec Total time needed 0.618 sec 35 17 8 8 7 7 7 7 7 7 6 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 1 459.59929999999974 AuxInfo=1/0/N:19,29,28,25,27,15,17,21,26,12,18,13,24,14,23,11,22,20,16,1,2,10,8,9,5,7,6,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,24.2,26.2,28.1,29.1/rA:43nBrClO1O1NNN2NN2N1C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;;;;s5;s11;s11;s6;s12;s3s5s14;s13;s15s17;s12;s4s8s13;s14;s6s9;s1s7s21;s2s22;s24;s10s18;s9;s25s27;s8;s5;s15;s17;s19;s19;s19;s21;s8;s25;s27;s28;s29;s29;s29;/rC:4.0219,3.0695,.97;-1.1129,.7244,3.1089;-.6433,-1.1016,.213;.4199,-1.3223,-2.691;-.9717,.7198,-1.0959;1.4329,.245,1.5855;2.5159,.9432,1.9064;-.8018,-3.1502,-2.201;1.8194,-1.85,2.5054;-6.1314,-1.6307,-4.7504;-2.0228,.2062,-1.8667;-3.1696,.9971,-2.0131;-1.9331,-1.0521,-2.4753;.8417,.7012,.4523;-4.2194,.5106,-2.7759;-.3222,.02,-.1412;-3.0036,-1.5273,-3.2157;-4.1438,-.7467,-3.3658;-3.2737,2.3361,-1.3505;-.6632,-1.8479,-2.4506;1.6036,1.7563,.0102;1.0265,-.8045,2.4502;2.6257,1.8466,.9608;-.1233,-.6776,3.2184;-.4612,-1.7112,4.0738;-5.2394,-1.2373,-4.1334;1.5007,-2.8393,3.3302;.37,-2.8167,4.1284;.3372,-4.0325,-2.1014;-.7662,1.7052,-1.198;-5.1116,1.1105,-2.898;-2.9488,-2.4905,-3.7047;-3.1287,2.2612,-.272;-2.5274,3.0373,-1.7304;-4.2527,2.7764,-1.5273;1.4622,2.3539,-.8753;-1.705,-3.5023,-1.9254;-1.3496,-1.6512,4.6871;2.1743,-3.6857,3.3521;.1429,-3.6459,4.7829;.9956,-3.747,-1.2818;.9146,-4.0441,-3.0229;-.0239,-5.0383,-1.9156; 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 "WATER" 459.59929999999974 AuxInfo=1/0/N:19,29,28,25,27,15,17,21,26,12,18,13,24,14,23,11,22,20,16,1,2,10,8,9,5,7,6,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,24.2,26.2,28.1,29.1/rA:43nBrClO1O1NNN2NN2N1C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;;;;s5;s11;s11;s6;s12;s3s5s14;s13;s15s17;s12;s4s8s13;s14;s6s9;s1s7s21;s2s22;s24;s10s18;s9;s25s27;s8;s5;s15;s17;s19;s19;s19;s21;s8;s25;s27;s28;s29;s29;s29;/rC:4.0219,3.0695,.97;-1.1129,.7244,3.1089;-.6433,-1.1016,.213;.4199,-1.3223,-2.691;-.9717,.7198,-1.0959;1.4329,.245,1.5855;2.5159,.9432,1.9064;-.8018,-3.1502,-2.201;1.8194,-1.85,2.5054;-6.1314,-1.6307,-4.7504;-2.0228,.2062,-1.8667;-3.1696,.9971,-2.0131;-1.9331,-1.0521,-2.4753;.8417,.7012,.4523;-4.2194,.5106,-2.7759;-.3222,.02,-.1412;-3.0036,-1.5273,-3.2157;-4.1438,-.7467,-3.3658;-3.2737,2.3361,-1.3505;-.6632,-1.8479,-2.4506;1.6036,1.7563,.0102;1.0265,-.8045,2.4502;2.6257,1.8466,.9608;-.1233,-.6776,3.2184;-.4612,-1.7112,4.0738;-5.2394,-1.2373,-4.1334;1.5007,-2.8393,3.3302;.37,-2.8167,4.1284;.3372,-4.0325,-2.1014;-.7662,1.7052,-1.198;-5.1116,1.1105,-2.898;-2.9488,-2.4905,-3.7047;-3.1287,2.2612,-.272;-2.5274,3.0373,-1.7304;-4.2527,2.7764,-1.5273;1.4623,2.3539,-.8753;-1.705,-3.5023,-1.9254;-1.3496,-1.6512,4.6871;2.1743,-3.6857,3.3521;.1429,-3.6459,4.7829;.9956,-3.747,-1.2818;.9146,-4.0441,-3.0229;-.0239,-5.0383,-1.9156; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br Cl O N C H 3.0600 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2403 GEPOL Volume 3271.5151 GEPOL Surface-area 1686.0515 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -4245.96586623 3342.78141202 -7588.74727825 -12518.70485383 4929.95757558 -0.06977085 -8482.67455759 4236.70869136 2.00218499 119.000054348076 119.000054348076 238.000108696153 -206.769031673464 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 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -13141.5754 -2765.7162 -1704.1188 -1535.4468 -1535.3765 -1535.3765 -523.2221 -522.7257 -395.4327 -393.8674 -393.7922 -393.2838 -393.0704 -392.7307 -283.4850 -282.8275 -282.4399 -282.0587 -282.0146 -281.6619 -281.5455 -281.1837 -281.0597 -280.9912 -280.6658 -280.6405 -280.5609 -280.5376 -280.4076 -280.3047 -280.2684 -280.2273 -279.5200 -260.9854 -240.1532 -199.8259 -199.5837 -199.5734 -181.0003 -180.6867 -180.6806 -75.1995 -75.1082 -75.1034 -74.8460 -74.8459 -33.2775 -32.4751 -31.8596 -30.0431 -29.5320 -28.5842 -28.3399 -27.7041 -27.3103 -27.1703 -25.8574 -25.3573 -25.0553 -24.8769 -24.7198 -23.5055 -22.7467 -22.2190 -21.9216 -21.1364 -20.8128 -20.4633 -20.2611 -19.6605 -19.1281 -18.8661 -18.7920 -18.1164 -17.4410 -17.2653 -16.9671 -16.7381 -16.5690 -16.2584 -15.9321 -15.7009 -15.5241 -15.3014 -15.2143 -15.1038 -14.8570 -14.7753 -14.6034 -14.4208 -14.2159 -14.1908 -14.0074 -13.9172 -13.7271 -13.4757 -13.3786 -13.2584 -13.2374 -12.8917 -12.8549 -12.7587 -12.3603 -12.1271 -12.0721 -11.7641 -11.6327 -11.2263 -11.0219 -10.8484 -10.6014 -10.4640 -10.1993 -10.1543 -9.8496 -9.7239 -9.6255 -9.3083 -9.0545 -0.1329 0.6123 0.8015 1.0011 1.2213 2.3733 2.5996 2.7965 2.8701 3.0128 3.1321 3.4841 3.6902 4.0269 4.2617 4.3085 4.4656 4.5664 4.6093 4.8234 4.9217 5.0007 5.1118 5.1984 5.2955 5.5666 5.6054 5.6849 5.7311 5.9369 6.0628 6.1044 6.3477 6.4431 6.6665 6.8127 6.9272 6.9300 7.0720 7.2145 7.3656 7.3985 7.5659 7.7412 7.8639 7.8695 7.9357 8.0595 8.1678 8.1792 8.3674 8.4389 8.5262 8.5892 8.6682 8.7416 8.8001 8.8463 8.9225 9.0562 9.1755 9.2002 9.2558 9.4726 9.5026 9.7481 9.9263 9.9828 10.0283 10.0812 10.2985 10.3062 10.4255 10.5066 10.5324 10.6481 10.7350 10.9009 10.9426 11.0670 11.1230 11.1899 11.2797 11.3637 11.6114 11.6700 11.7966 11.9205 11.9445 12.0545 12.1436 12.3530 12.4691 12.4949 12.6198 12.6404 12.7570 12.7969 12.9272 13.0557 13.1370 13.2906 13.4568 13.5056 13.5928 13.6767 13.8400 13.9315 14.0214 14.1362 14.2735 14.3595 14.4113 14.4616 14.6172 14.7242 14.7968 14.9745 15.1364 15.1610 15.2640 15.3786 15.4963 15.5352 15.5960 15.7083 15.8670 16.0682 16.1592 16.1959 16.2987 16.4238 16.5091 16.6782 16.7443 16.9305 16.9628 17.0628 17.1063 17.3439 17.4955 17.5706 17.6877 17.7188 18.0334 18.0648 18.0882 18.3330 18.4104 18.4343 18.7752 18.9677 18.9903 19.0528 19.1506 19.3160 19.3303 19.3858 19.5593 19.6648 19.8535 19.9925 20.0446 20.1480 20.3723 20.4314 20.5760 20.6401 20.7306 20.8091 20.8902 21.0147 21.2532 21.3830 21.5384 21.6242 21.7845 21.8757 21.9631 22.1230 22.1660 22.3196 22.5499 22.6567 22.8598 23.0432 23.1416 23.3473 23.4056 23.5022 23.7654 23.8106 24.0844 24.0994 24.2868 24.4531 24.5814 24.8448 24.9110 25.0060 25.1575 25.2776 25.4555 25.5895 25.7116 26.0593 26.1982 26.2904 26.3739 26.5667 26.6241 26.8195 27.0326 27.0567 27.3193 27.4193 27.5902 27.7441 27.8823 27.9307 28.1892 28.2914 28.4037 28.4921 28.5345 28.7640 28.8350 29.1034 29.2009 29.4290 29.6312 29.7680 29.8860 30.0214 30.1481 30.2882 30.4007 30.6480 30.7686 30.9872 31.0734 31.1885 31.2655 31.4812 31.6116 31.6781 31.7801 31.9435 32.0941 32.4098 32.4436 32.5119 32.5960 32.8609 33.1196 33.2925 33.5398 33.5472 33.6049 33.8385 33.9205 34.0047 34.1043 34.4715 34.6124 34.7299 34.9277 35.2191 35.3234 35.4118 35.5254 35.7760 35.9336 36.2501 36.3983 36.4647 36.6064 36.7604 36.9286 37.0313 37.1514 37.2678 37.4284 37.5456 37.6984 37.7948 37.8429 37.9716 38.2424 38.4326 38.5149 38.5739 38.7019 38.8108 38.9067 39.1869 39.2023 39.3588 39.5022 39.6293 39.7729 39.8908 39.9517 40.1251 40.2737 40.3722 40.5094 40.5344 40.7643 41.0220 41.3484 41.4160 41.5176 41.7321 41.7745 41.9317 42.2306 42.4056 42.4647 42.6403 42.8549 42.9541 42.9646 43.0315 43.2620 43.3830 43.4879 43.5860 43.7679 43.8861 44.0075 44.0616 44.1529 44.2013 44.3354 44.4633 44.5508 44.6839 44.8199 44.8663 45.0226 45.0768 45.3217 45.5267 45.6424 45.6819 45.9446 46.0208 46.2613 46.4387 46.4535 46.5784 46.6798 46.8500 46.8736 47.0190 47.1293 47.2051 47.3410 47.5055 47.8808 47.9429 48.1080 48.4627 48.5070 48.6168 48.7726 48.8618 49.0480 49.1736 49.4919 49.6394 49.7305 50.0913 50.3394 50.4246 50.4431 50.7948 51.0507 51.3942 51.4587 51.6302 51.9045 51.9902 52.3985 52.4305 52.4832 52.8226 52.9774 53.0291 53.2577 53.4796 53.5126 53.6748 53.7630 54.0907 54.1920 54.5352 54.6302 54.7716 54.9624 55.0708 55.1721 55.3791 55.5458 55.7222 55.8289 55.8524 56.1284 56.3477 56.8076 56.9841 57.0008 57.2125 57.4562 57.7394 57.8913 58.4113 58.5507 58.7072 58.8366 58.9781 59.0914 59.3094 59.7647 60.0138 60.2841 60.5173 60.7035 60.7208 61.1338 61.2832 61.4980 61.6331 61.9340 62.1901 62.5229 62.7425 63.0167 63.2550 63.3250 63.5470 63.6923 64.0148 64.1541 64.1856 64.4599 64.6834 64.8496 64.9621 65.2298 65.4574 65.7487 65.7986 66.1248 66.4956 66.5815 66.6995 67.1053 67.1925 67.3446 67.6272 67.9320 68.0210 68.4077 68.6425 68.9202 69.2287 69.3276 69.6604 69.8080 70.1469 70.6342 70.7723 71.1483 71.2779 71.6368 71.7892 71.8804 72.0331 72.1374 72.5395 72.6555 72.8303 73.0925 73.5712 73.7201 73.8438 74.1195 74.2704 74.6590 74.8123 74.9643 75.2498 75.3337 75.4170 75.8573 75.9716 76.1635 76.2492 76.5012 76.5789 76.7234 76.9587 77.1721 77.2933 77.5327 77.9361 78.0253 78.0872 78.2383 78.4595 78.8901 78.9874 79.0890 79.2801 79.3667 79.4733 79.6411 79.8022 79.9299 80.4271 80.6412 80.6891 80.9113 81.0099 81.1173 81.1984 81.3247 81.3864 81.5090 81.6169 81.8575 81.9813 82.1036 82.2745 82.3769 82.5793 82.7341 82.9851 83.0345 83.1421 83.1828 83.3516 83.5114 83.5496 83.7564 83.8494 83.9115 84.0084 84.0841 84.3608 84.5021 84.5908 84.7632 84.8537 84.9590 85.1742 85.2115 85.3397 85.4530 85.7661 85.8165 86.0592 86.3226 86.4516 86.4705 86.5968 86.6115 86.8205 86.8576 87.0232 87.1862 87.4145 87.5226 87.6834 87.8094 88.0123 88.0975 88.1832 88.3052 88.5095 88.7565 88.8189 88.9063 89.0010 89.1768 89.2430 89.4233 89.7200 89.8489 89.9622 90.1009 90.2820 90.4416 90.5575 90.8874 90.9637 91.1233 91.3857 91.5185 91.6422 91.7578 91.8153 91.9101 92.0503 92.0841 92.3292 92.4423 92.5392 92.6796 92.8959 92.9701 93.1234 93.3375 93.5945 93.6891 93.7283 93.9192 94.0325 94.2077 94.2452 94.3945 94.4371 94.5594 94.7095 95.0249 95.1585 95.2760 95.5284 95.6883 95.7315 95.9912 96.2198 96.2835 96.4021 96.5218 96.6651 96.8389 97.0708 97.2729 97.3252 97.5184 97.6128 97.7587 97.9010 98.0607 98.4081 98.5133 98.6108 98.8054 98.8103 98.9267 99.1810 99.2063 99.4450 99.5537 99.7501 100.0458 100.0876 100.1951 100.4040 100.6170 100.7750 100.9089 101.2946 101.6118 101.7024 101.9013 102.0161 102.2399 102.5739 102.6302 102.9502 103.0152 103.1660 103.5843 103.7967 103.9157 104.0074 104.0468 104.4555 104.5756 104.6974 104.8585 105.1183 105.5108 105.5588 105.8056 105.9141 106.3715 106.5615 106.7284 106.9425 107.1731 107.2616 107.3415 107.5175 107.5610 107.6580 107.8863 108.0695 108.2433 108.2921 108.5129 108.6042 108.7702 109.0267 109.0667 109.2628 109.4835 109.5515 109.8079 110.1554 110.3090 110.3886 110.4541 110.5246 110.6916 110.8967 111.1160 111.2632 111.4149 111.5718 111.7342 111.8215 111.9374 112.1156 112.2015 112.3359 112.7035 113.0867 113.2691 113.3679 113.5863 113.8203 113.8477 114.1290 114.5578 114.8052 114.8846 115.0084 115.1428 115.2276 115.3586 115.4579 115.7737 115.8553 116.1489 116.2771 116.3979 116.5133 116.7434 116.8569 117.2076 117.2623 117.4993 117.7102 117.7977 117.9156 118.1368 118.2452 118.4509 118.6619 118.7780 118.9551 119.0570 119.2343 119.4973 119.7937 119.8760 120.0988 120.4810 120.6472 120.7521 120.9995 121.1077 121.3927 121.7325 121.9621 122.1198 122.4816 122.8648 123.3554 123.4805 123.7666 123.9540 124.0372 124.2682 124.5379 124.7744 124.9228 125.1191 125.3735 125.4780 125.8081 126.0456 126.2386 126.4863 126.5346 126.8469 127.2883 127.4968 127.8573 127.9796 128.4829 128.6034 129.0949 129.3295 129.4508 129.5282 130.0522 130.5047 130.7111 130.8903 131.4657 131.5824 131.8667 132.0809 132.1028 132.5332 132.6525 132.8806 133.1393 133.6962 133.9283 134.0347 134.4432 134.5501 134.7811 135.3854 135.4533 135.6919 135.7384 136.0332 136.3128 136.5035 137.1636 137.2812 137.4605 137.6510 137.7041 138.0281 138.1630 138.3552 138.9439 139.0403 139.5367 139.6427 140.1769 140.2635 140.4852 140.6341 141.0969 141.5183 141.8231 142.0015 142.1507 142.3899 142.7103 142.9332 143.0813 143.1110 143.4421 143.8753 143.9616 144.1185 144.3123 144.5735 144.8803 144.9863 145.0525 145.3029 145.5661 145.6787 146.0225 146.3532 146.4723 146.5013 146.7253 146.8811 147.4400 147.4755 147.9069 148.1819 148.3894 148.6100 148.9585 148.9807 149.2764 149.6974 149.7872 150.0632 150.1761 150.2805 150.4567 151.3515 151.5213 151.7107 151.9284 152.2326 152.4142 153.1978 153.3210 153.7186 153.9511 154.1176 154.2161 154.4722 154.6933 155.1729 155.2369 155.5126 155.7447 156.2840 156.7178 157.0717 157.1920 157.6062 157.9249 158.0885 158.4552 158.6021 159.1515 160.3609 160.5594 160.9499 161.1383 161.5812 161.7373 162.7013 163.3567 163.9274 164.4884 165.3543 165.9648 166.7492 166.8084 168.0989 168.6904 169.3172 171.1838 171.2476 171.6974 172.2210 173.5729 176.0581 176.2588 177.0499 177.8492 178.3607 179.3927 180.7751 180.9977 181.8315 182.4014 183.9348 185.2965 189.9305 190.4730 191.0093 192.6577 195.7668 196.2859 196.9726 199.2746 201.1655 215.1082 222.9232 224.0241 224.3744 227.5224 230.0264 295.5993 298.6793 313.2278 618.8991 619.8823 623.6886 630.2287 632.6151 633.3963 633.6475 634.4419 634.7136 636.6651 637.4258 641.4788 644.1996 644.6682 645.7336 646.2156 647.0069 649.1089 657.8608 716.0456 875.9876 882.6563 890.6783 900.3292 902.6676 904.3102 1201.5221 1203.2466 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 Br Cl O O N N N N N N C 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 0.004796 -0.053535 -0.483966 -0.543576 -0.113359 0.193562 -0.290957 -0.162229 -0.345594 -0.124696 0.136697 -0.050862 0.002935 -0.053800 -0.127449 0.384715 -0.180801 0.203073 -0.254223 0.330449 -0.194299 0.171026 0.009245 0.031953 -0.087932 -0.127038 0.015405 -0.112578 -0.165836 0.198821 0.141936 0.142049 0.116520 0.112822 0.100439 0.180442 0.190695 0.152064 0.152638 0.167785 0.106410 0.109487 0.116764 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 Br Cl O O N N N N N N C 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 34.9952 17.0535 8.4840 8.5436 7.1134 6.8064 7.2910 7.1622 7.3456 7.1247 5.8633 6.0509 5.9971 6.0538 6.1274 5.6153 6.1808 5.7969 6.2542 5.6696 6.1943 5.8290 5.9908 5.9680 6.0879 6.1270 5.9846 6.1126 6.1658 0.8012 0.8581 0.8580 0.8835 0.8872 0.8996 0.8196 0.8093 0.8479 0.8474 0.8322 0.8936 0.8905 0.8832 35.0000 17.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 0.0048 -0.0535 -0.4840 -0.5436 -0.1134 0.1936 -0.2910 -0.1622 -0.3456 -0.1247 0.1367 -0.0509 0.0029 -0.0538 -0.1274 0.3847 -0.1808 0.2031 -0.2542 0.3304 -0.1943 0.1710 0.0092 0.0320 -0.0879 -0.1270 0.0154 -0.1126 -0.1658 0.1988 0.1419 0.1420 0.1165 0.1128 0.1004 0.1804 0.1907 0.1521 0.1526 0.1678 0.1064 0.1095 0.1168 1.2369 1.2662 2.0075 1.9682 3.2740 3.2901 2.8647 3.2234 3.0480 3.1276 3.8048 3.8747 3.7619 3.9313 3.9621 4.1045 4.0739 3.6795 3.9085 4.1481 3.9618 3.9755 4.2562 3.9627 3.9791 4.0199 4.0143 3.8783 3.9052 0.9887 1.0115 1.0283 0.9977 0.9928 1.0047 0.9894 0.9964 1.0036 0.9960 0.9863 0.9941 0.9944 0.9982 1.2369 1.2662 2.0075 1.9682 3.2740 3.2901 2.8647 3.2234 3.0480 3.1276 3.8048 3.8747 3.7619 3.9313 3.9621 4.1045 4.0739 3.6795 3.9085 4.1481 3.9618 3.9755 4.2562 3.9627 3.9791 4.0199 4.0143 3.8783 3.9052 0.9887 1.0115 1.0283 0.9977 0.9928 1.0047 0.9894 0.9964 1.0036 0.9960 0.9863 0.9941 0.9944 0.9982 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.1727 1.1240 1.8298 1.8722 0.9718 1.2987 0.9459 1.0303 1.2673 0.9599 0.1279 1.6041 1.3788 0.9111 0.9619 1.4880 1.4627 3.0275 1.3663 1.3882 1.4436 0.9630 1.4736 0.8503 0.9383 1.5419 1.3682 0.9817 1.3959 0.9649 0.9426 0.9892 0.9778 0.9867 1.3654 0.9402 1.3374 1.4050 1.4121 0.9712 1.4142 0.9730 0.9662 0.9792 0.9831 0.9802 0 22 1 23 2 15 3 19 4 10 4 15 4 29 5 6 5 13 5 21 6 13 6 22 7 19 7 28 7 36 8 21 8 26 9 25 10 11 10 12 11 14 11 18 12 16 12 19 13 15 13 20 14 17 14 30 16 17 16 31 17 25 18 32 18 33 18 34 20 22 20 35 21 23 23 24 24 27 24 37 26 27 26 38 27 39 28 40 28 41 28 42 -0.024471350 -4245.990337582617 -50.93083 49.30276 -1.62808 -43.30449 43.27477 -0.02971 -20.42379 22.09589 1.67209 2.33397 5.93247