Orca 5.0.2 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 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 45 46 47 48 Br Br Br Br O O O N C C C 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 H H H H H 1 1 1 1 2 2 2 3 4 4 4 4 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 5 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.5223,-1.1734,-1.5722;3.2297,.9093,1.1473;1.1818,-1.0816,2.4407;4.055,-2.0711,1.7082;-2.5517,-1.0132,.5752;-1.5692,.9287,.048;-5.5075,3.0457,-2.1116;-5.0298,-1.9538,2.5439;.041,-1.0132,-1.8751;.8848,-.5829,-.7177;-.4876,-1.1486,-.4557;2.0844,-1.3526,-.2484;.2981,-2.3167,-2.5911;-.4801,.0687,-2.7899;-1.551,-.2762,.0661;2.6094,-.9193,1.1305;-3.7315,-.3172,.9753;-4.5617,.0556,-.2278;-4.4437,-1.2455,1.853;-4.6857,1.3928,-.5681;-5.1284,-.9339,-1.0249;-5.3585,1.7383,-1.7329;-5.8236,-.5705,-2.1666;-5.9321,.7638,-2.5339;-4.4397,3.9028,-1.9873;-3.1356,3.506,-2.2606;-4.723,5.2105,-1.6218;-2.1114,4.4358,-2.1527;-3.6891,6.1318,-1.5312;-2.38,5.7489,-1.789;.9677,.4947,-.6161;-.5324,-2.1728,-.1026;1.8613,-2.4214,-.1904;1.0407,-2.1868,-3.3787;.6394,-3.1124,-1.9295;-.6234,-2.6619,-3.0621;.2046,.1886,-3.6306;-1.4563,-.2031,-3.1944;-.5695,1.0388,-2.3051;-3.4882,.5694,1.569;-4.2498,2.1549,.0658;-5.0325,-1.9802,-.7625;-6.2728,-1.3322,-2.7893;-6.4586,1.0456,-3.4367;-2.9106,2.4888,-2.557;-5.7439,5.5043,-1.4135;-1.0957,4.126,-2.3614;-3.9119,7.1521,-1.2479;-1.5757,6.4677,-1.7089; 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 1715 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 322 Dim 1264 ENuc 5604.7139136495 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 6.820e-06 Time for diagonalization 0.476 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.329 sec Total time needed 0.820 sec 35 35 35 35 8 8 8 7 6 6 6 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 1 1 1 1 1 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.5223,-1.1734,-1.5722;3.2297,.9093,1.1473;1.1818,-1.0816,2.4407;4.055,-2.0711,1.7082;-2.5517,-1.0132,.5752;-1.5692,.9287,.048;-5.5075,3.0457,-2.1116;-5.0298,-1.9538,2.5439;.041,-1.0132,-1.8751;.8848,-.5829,-.7177;-.4876,-1.1486,-.4557;2.0844,-1.3526,-.2484;.2981,-2.3167,-2.5911;-.4801,.0687,-2.7899;-1.551,-.2762,.0661;2.6094,-.9193,1.1305;-3.7315,-.3172,.9753;-4.5617,.0556,-.2278;-4.4437,-1.2455,1.853;-4.6857,1.3928,-.5681;-5.1284,-.9339,-1.0249;-5.3585,1.7383,-1.7329;-5.8236,-.5705,-2.1666;-5.9321,.7638,-2.5339;-4.4397,3.9028,-1.9873;-3.1356,3.506,-2.2606;-4.723,5.2105,-1.6218;-2.1114,4.4358,-2.1527;-3.6891,6.1318,-1.5312;-2.38,5.7489,-1.789;.9677,.4947,-.6161;-.5324,-2.1728,-.1026;1.8613,-2.4214,-.1904;1.0407,-2.1868,-3.3787;.6394,-3.1124,-1.9295;-.6234,-2.6619,-3.0621;.2046,.1886,-3.6306;-1.4563,-.2031,-3.1944;-.5695,1.0388,-2.3051;-3.4882,.5694,1.569;-4.2498,2.1549,.0658;-5.0325,-1.9802,-.7625;-6.2728,-1.3322,-2.7893;-6.4586,1.0456,-3.4367;-2.9106,2.4888,-2.557;-5.7439,5.5043,-1.4135;-1.0957,4.126,-2.3614;-3.9119,7.1521,-1.2479;-1.5757,6.4677,-1.7089; 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" 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.5223,-1.1734,-1.5722;3.2297,.9093,1.1473;1.1818,-1.0816,2.4407;4.055,-2.0711,1.7082;-2.5517,-1.0132,.5752;-1.5692,.9287,.048;-5.5075,3.0457,-2.1116;-5.0298,-1.9538,2.5439;.041,-1.0132,-1.8751;.8848,-.5829,-.7177;-.4876,-1.1486,-.4557;2.0844,-1.3526,-.2484;.2981,-2.3167,-2.5911;-.4801,.0687,-2.7899;-1.551,-.2762,.0661;2.6094,-.9193,1.1305;-3.7315,-.3172,.9753;-4.5617,.0556,-.2278;-4.4437,-1.2455,1.853;-4.6857,1.3928,-.5681;-5.1284,-.9339,-1.0249;-5.3585,1.7383,-1.7329;-5.8236,-.5705,-2.1666;-5.9321,.7638,-2.5339;-4.4397,3.9028,-1.9873;-3.1356,3.506,-2.2606;-4.723,5.2105,-1.6218;-2.1114,4.4358,-2.1527;-3.6891,6.1318,-1.5312;-2.38,5.7489,-1.789;.9677,.4947,-.6161;-.5324,-2.1728,-.1026;1.8613,-2.4214,-.1904;1.0407,-2.1868,-3.3787;.6394,-3.1124,-1.9295;-.6234,-2.6619,-3.0621;.2046,.1886,-3.6306;-1.4563,-.2031,-3.1944;-.5695,1.0388,-2.3051;-3.4882,.5694,1.569;-4.2498,2.1549,.0658;-5.0325,-1.9802,-.7625;-6.2728,-1.3322,-2.7893;-6.4586,1.0456,-3.4367;-2.9106,2.4888,-2.557;-5.7439,5.5043,-1.4135;-1.0957,4.126,-2.3614;-3.9119,7.1521,-1.2479;-1.5757,6.4677,-1.7089; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 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 2654 GEPOL Volume 4369.5806 GEPOL Surface-area 2004.9884 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.12967676 5604.71391365 -17031.84359041 -27039.78413784 10007.94054743 -0.03613165 -22834.78983872 11407.66016196 2.00170671 161.000024621191 161.000024621191 322.000049242381 -389.799823502261 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 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -13141.8039 -13141.7543 -13141.7319 -13141.2510 -1704.3419 -1704.2936 -1704.2730 -1703.7924 -1535.6802 -1535.6311 -1535.6100 -1535.5954 -1535.5948 -1535.5478 -1535.5465 -1535.5272 -1535.5251 -1535.1265 -1535.0509 -1535.0478 -525.2837 -524.6634 -523.4961 -392.9818 -284.7539 -283.8047 -282.8491 -282.3599 -281.6793 -281.5584 -281.3281 -280.7060 -280.5561 -280.5298 -280.3909 -280.0315 -279.9772 -279.9234 -279.9076 -279.8217 -279.8112 -279.7714 -279.7263 -279.6281 -279.3273 -279.2757 -240.3638 -240.3188 -240.2989 -239.8118 -181.2315 -181.1863 -181.1673 -180.8847 -180.8808 -180.8401 -180.8357 -180.8202 -180.8152 -180.6596 -180.3429 -180.3402 -75.4220 -75.3776 -75.3579 -75.3271 -75.3243 -75.2824 -75.2783 -75.2632 -75.2591 -75.0399 -75.0394 -74.9950 -74.9944 -74.9746 -74.9741 -74.8525 -74.7663 -74.7648 -74.5047 -74.5040 -34.1860 -32.9575 -31.6433 -28.4996 -28.3569 -27.5468 -27.2016 -26.6662 -25.4898 -25.2981 -24.6239 -24.6008 -24.1350 -23.7454 -23.6556 -23.4177 -23.0291 -22.5388 -21.9860 -21.2399 -20.5978 -20.0453 -19.7012 -19.4434 -19.2060 -18.6288 -18.3787 -17.9780 -17.3939 -17.1744 -17.0244 -16.4657 -16.2703 -16.1396 -15.9996 -15.8935 -15.7893 -15.5161 -15.3032 -15.1226 -14.7906 -14.5917 -14.4328 -14.3590 -14.2808 -14.0391 -13.9863 -13.8517 -13.7046 -13.4813 -13.3509 -13.1761 -13.1192 -13.0673 -12.9243 -12.7910 -12.6930 -12.6048 -12.3839 -12.3266 -12.1714 -12.0723 -11.6876 -11.6337 -11.4798 -11.4359 -11.2616 -10.9304 -10.8455 -10.8399 -10.7106 -10.4134 -10.2057 -10.0708 -9.8941 -9.7109 -9.4816 -9.4194 -8.5169 0.3083 0.7874 0.9336 1.3704 1.5967 1.6734 1.7189 1.9865 2.4943 2.6297 2.9049 3.0691 3.5375 3.6999 3.9293 4.0300 4.2048 4.3262 4.4307 4.5590 4.7232 4.8001 4.8783 5.0315 5.1311 5.2298 5.2678 5.4914 5.5999 5.7213 5.8621 5.9111 5.9678 6.0661 6.0953 6.2000 6.3849 6.4545 6.5473 6.7187 6.7811 6.7992 6.9871 7.0419 7.0722 7.1838 7.3455 7.4156 7.4725 7.5712 7.6862 7.7138 7.8166 7.8621 7.9798 8.1224 8.1657 8.2093 8.2906 8.3124 8.4121 8.5057 8.5952 8.6718 8.6783 8.7710 8.8316 8.8603 8.9638 9.0785 9.1760 9.2203 9.3200 9.3696 9.4211 9.5005 9.5697 9.6692 9.8291 9.9219 10.0108 10.0629 10.1682 10.2122 10.2672 10.3316 10.5142 10.6289 10.8531 10.9090 10.9470 10.9861 11.1306 11.1795 11.2853 11.4031 11.4736 11.5784 11.7145 11.7284 11.7806 11.9257 11.9756 12.1276 12.2143 12.2642 12.4565 12.5548 12.5953 12.6409 12.7463 12.8354 12.9563 13.0388 13.2124 13.3005 13.3111 13.4140 13.4971 13.6142 13.6696 13.7726 13.8615 14.0066 14.0893 14.1088 14.2171 14.3293 14.4160 14.4880 14.6122 14.6580 14.7355 14.8488 14.9947 15.0289 15.0780 15.1669 15.3550 15.3850 15.4337 15.5961 15.6003 15.7114 15.7249 15.8471 16.0182 16.0607 16.1415 16.2282 16.3085 16.4124 16.4324 16.5701 16.6095 16.7735 16.8920 16.9971 17.0583 17.2867 17.3314 17.3990 17.5466 17.6947 17.7235 17.8285 17.9132 18.0769 18.2485 18.4014 18.6997 18.8715 19.0206 19.0360 19.1793 19.3079 19.3365 19.6272 19.6458 19.7071 19.8196 19.9849 20.0934 20.2160 20.3183 20.5053 20.5188 20.6242 20.7697 20.8570 20.8940 21.1422 21.2420 21.4281 21.6530 21.7057 21.7345 21.8274 21.9282 22.0419 22.1725 22.3139 22.5460 22.6360 22.7294 22.8747 23.0193 23.0490 23.2847 23.3245 23.6156 23.7931 23.8997 24.0159 24.0807 24.2282 24.4280 24.6113 24.6513 24.7262 24.8344 25.0466 25.1440 25.1660 25.3262 25.4695 25.6070 25.6516 25.7186 26.0126 26.1561 26.2420 26.3616 26.6488 26.7279 26.8269 27.0806 27.1870 27.2579 27.4323 27.6156 27.6486 27.7662 27.8761 28.0325 28.2379 28.3507 28.4934 28.7363 28.8942 29.0682 29.1605 29.1916 29.3817 29.4899 29.5614 29.7032 29.8511 29.8788 30.0526 30.1221 30.1848 30.3381 30.4878 30.5919 30.7240 30.7922 30.9365 31.1709 31.3500 31.4346 31.5658 31.6404 31.8719 32.0769 32.1580 32.4136 32.5498 32.5690 32.6933 32.9295 32.9521 33.0353 33.1556 33.3464 33.5083 33.6519 33.7816 33.8034 34.0047 34.1075 34.1607 34.4387 34.5193 34.5933 34.8337 34.8756 35.1618 35.1987 35.3478 35.5823 35.7338 35.8139 35.9638 36.0928 36.2773 36.3101 36.3933 36.5034 36.5875 36.7349 36.9498 37.0309 37.2140 37.2996 37.3328 37.5286 37.6270 37.6811 37.7917 37.8927 38.0498 38.1144 38.1856 38.3313 38.3456 38.4748 38.5536 38.6345 38.6972 38.7746 38.8013 38.9571 39.0235 39.1217 39.1816 39.2415 39.3816 39.5613 39.6095 39.6616 39.7572 39.9338 40.0296 40.1136 40.2217 40.2965 40.5215 40.5680 40.5844 40.8180 40.8739 40.9226 41.0630 41.1841 41.2891 41.4360 41.6051 41.6326 41.7440 41.8298 41.9612 42.0794 42.1999 42.2885 42.3461 42.5419 42.5893 42.6431 42.8895 42.9806 42.9914 43.0990 43.2904 43.3156 43.4656 43.4988 43.7077 43.8282 43.9467 43.9768 44.1221 44.2579 44.3316 44.4499 44.5617 44.6861 44.7358 44.8090 44.9999 45.0098 45.0372 45.1020 45.2197 45.3137 45.4891 45.6870 45.8051 45.8638 45.9609 46.0749 46.1553 46.1898 46.2536 46.3345 46.3843 46.4265 46.7023 46.8213 46.8878 46.9528 47.1091 47.1298 47.2899 47.3079 47.4115 47.5168 47.6253 47.7732 47.8187 48.1086 48.2174 48.2967 48.3814 48.5202 48.6427 48.7363 48.8184 48.9848 49.1111 49.1983 49.3109 49.5697 49.6115 49.6763 49.8139 50.1083 50.3745 50.4910 50.7387 50.8397 50.9591 51.0310 51.1952 51.2553 51.6294 51.7757 51.7829 52.0162 52.1749 52.4319 52.5582 52.7335 52.7942 52.9130 53.1428 53.1444 53.3467 53.4094 53.4829 53.5449 53.7246 54.1824 54.2333 54.5417 54.7549 54.8804 54.9950 55.1230 55.3105 55.6970 55.7030 55.8576 55.8926 56.1422 56.2826 56.5898 56.7093 56.8709 57.0146 57.1505 57.3245 57.6103 57.7469 57.8014 58.0631 58.2396 58.4084 58.6297 58.6700 59.1284 59.3119 59.6136 59.8516 59.9402 60.0663 60.4222 60.4806 60.5848 60.9552 61.3544 61.4955 61.7696 62.1162 62.2911 62.6459 62.9406 63.2591 63.4744 63.7169 63.9836 64.0537 64.1513 64.5800 64.7056 64.9109 65.1075 65.4312 65.4890 65.6019 65.9115 66.1105 66.3017 66.4898 66.6154 66.9297 67.3400 67.6317 67.7832 67.9176 68.0836 68.1819 68.4850 68.7616 68.9114 69.1356 69.1792 69.4252 69.6015 69.8172 70.2351 71.3212 71.7327 71.8431 72.2403 72.3384 72.5288 72.6360 72.8414 73.1236 73.2966 73.6609 73.7209 73.7825 74.0601 74.3128 74.3311 74.4703 74.5823 74.8844 75.0699 75.1774 75.6042 75.7508 75.9043 75.9327 76.1080 76.2723 76.3969 76.7499 76.8400 76.9353 77.3066 77.3762 77.6362 77.7400 77.9172 77.9880 78.0651 78.4149 78.5766 78.7426 78.8339 78.9051 78.9837 79.2006 79.3977 79.5606 79.6263 79.7329 79.8015 79.8904 80.0188 80.1184 80.4416 80.5910 80.6576 81.0331 81.0928 81.3307 81.5197 81.8082 81.8385 81.8873 82.0178 82.1856 82.2701 82.3289 82.5145 82.6374 82.7986 82.8940 82.9919 83.2722 83.4542 83.7396 83.8610 83.9313 84.1336 84.2575 84.3313 84.4924 84.6397 84.8150 84.8879 84.9064 85.1377 85.1868 85.3736 85.4147 85.5379 85.6236 85.8016 85.8876 86.0739 86.1768 86.2455 86.3703 86.4311 86.5771 86.6772 86.8625 86.9478 87.0893 87.3552 87.4845 87.5209 87.8225 87.9152 88.0534 88.2340 88.3506 88.4913 88.6205 88.8283 88.9284 89.0352 89.1007 89.2221 89.4227 89.5572 89.5810 89.6560 89.8509 90.0368 90.0560 90.3137 90.3522 90.6296 90.9042 90.9755 91.0645 91.1521 91.3466 91.5766 91.6194 91.9341 91.9788 92.0953 92.4124 92.4623 92.5740 92.6084 92.7693 92.8464 92.8862 92.9465 93.0903 93.1793 93.2982 93.4501 93.5856 93.6318 93.7072 93.8188 94.0156 94.1730 94.2796 94.3846 94.4751 94.6099 94.7135 94.9385 95.1678 95.2784 95.3854 95.5743 95.7637 95.8126 95.9363 96.1264 96.2677 96.3541 96.3987 96.5709 96.8712 97.0133 97.0638 97.1420 97.2658 97.3994 97.4913 97.7419 97.7858 97.9337 98.0863 98.3501 98.3727 98.4991 98.6029 98.7091 98.8183 98.9242 99.1485 99.3381 99.3949 99.4770 99.5569 99.7647 99.9106 99.9559 100.0608 100.3118 100.7736 100.9380 101.0909 101.4538 101.6923 101.8008 102.0601 102.2286 102.5446 102.7157 102.9114 102.9519 103.2016 103.3404 103.4345 103.6954 104.0502 104.2952 104.4249 104.6320 104.8716 104.9179 105.2607 105.4073 105.4875 105.5060 105.6120 105.7346 105.7681 105.8348 105.9001 106.2076 106.2710 106.3587 106.5696 106.6306 106.8629 107.0629 107.1676 107.3467 107.4960 107.5594 107.7589 107.9609 108.1164 108.2285 108.3501 108.5095 108.9316 109.0925 109.2029 109.3357 109.6309 109.7875 110.0398 110.1732 110.1856 110.3549 110.4150 110.5174 110.7352 110.7957 111.0840 111.2334 111.2705 111.4399 111.5587 111.8612 112.0454 112.3950 112.4509 112.7067 112.8513 112.9943 113.0340 113.1763 113.2361 113.3225 113.5793 113.7347 113.8111 113.8791 114.0989 114.1384 114.2438 114.3500 114.7971 114.8623 114.9862 115.0338 115.2101 115.4711 115.5870 115.7681 115.8409 116.0278 116.1079 116.1653 116.2865 116.4472 116.6124 116.6726 116.7152 116.9100 117.1117 117.2564 117.3767 117.5430 117.6146 117.7621 117.7989 117.8770 118.0516 118.1151 118.3815 118.3923 118.4963 118.4990 118.6966 118.7710 118.8585 119.0164 119.1227 119.3218 119.3696 119.5404 119.6271 119.8509 120.1093 120.2073 120.2751 120.3490 120.4997 120.6917 120.7396 120.8493 121.1468 121.2743 121.3318 121.5036 121.7189 122.0504 122.1150 122.2296 122.8595 123.0236 123.2793 123.4490 123.6236 123.8584 124.1880 124.3749 124.6159 124.8734 125.0676 125.3057 125.6416 125.8276 125.9865 126.2867 126.3812 126.7988 126.9383 127.5219 127.6485 127.8259 127.9405 128.1453 128.3379 128.8928 129.1187 129.2183 129.3894 129.5717 129.6142 129.8007 129.9115 130.0636 130.2195 130.3449 130.4677 130.6507 130.8687 131.0128 131.4598 131.5197 131.6225 131.8679 131.9897 132.1911 132.3385 132.4674 132.6069 132.8494 132.9278 133.2121 133.3928 133.7987 134.1298 134.2167 134.4514 134.9585 135.0814 135.1729 135.4314 135.5335 135.7528 136.1910 136.5947 137.0697 137.2720 137.4681 138.0349 138.2494 138.3504 138.5282 138.8262 139.1912 139.3247 139.4994 139.6368 139.9419 140.2302 140.6962 140.9510 141.4352 141.9088 142.0275 142.4582 142.7725 143.0790 143.8267 143.8989 144.2340 144.3870 144.4186 144.5935 144.7559 144.7919 145.0866 145.4630 145.5545 145.8906 146.3316 146.5705 146.7481 147.0824 147.2279 147.6667 147.6753 147.9220 148.1412 148.3921 148.6806 148.7476 149.3509 149.4639 149.7552 150.0943 150.2239 150.5601 150.8486 151.0560 151.3030 151.8706 152.0914 152.3907 152.6362 152.8205 153.4797 154.3384 154.6714 154.8294 154.9765 155.6861 155.8764 156.1458 156.4590 156.6597 156.9191 157.2130 157.3707 157.6439 158.2103 158.9304 159.0336 160.0003 160.0692 160.1278 160.2575 160.4895 160.8653 161.7843 162.1944 162.3554 162.5738 163.5123 164.2619 165.0159 167.0126 168.1430 169.2397 170.3802 171.2773 172.3273 172.7974 173.0169 174.3882 175.4628 177.5548 178.3450 178.7128 180.3939 182.3613 185.4458 186.4658 186.7256 187.3963 189.2253 189.6470 192.0926 192.3023 193.5522 195.2871 196.6427 199.1169 201.9383 205.1517 206.2680 206.7519 209.7663 211.3930 211.8221 212.8524 605.3603 618.1859 620.7610 625.4618 627.6058 630.3817 631.3780 631.9287 632.4696 634.0415 634.1711 635.2252 636.6691 636.7306 637.6464 640.0803 642.4972 643.1833 648.2505 651.1571 657.2000 657.9901 876.4035 1200.8865 1213.1387 1214.6956 -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 45 46 47 48 Br Br Br Br O O O N C C C 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 H H H H H -0.081875 -0.013230 -0.012851 -0.002577 -0.269052 -0.458458 -0.341036 -0.099760 0.100320 -0.086480 -0.146682 -0.161718 -0.263727 -0.259171 0.407371 0.038194 0.417882 0.010242 -0.220847 -0.183975 -0.220347 0.267111 -0.132152 -0.219513 0.280888 -0.188738 -0.242441 -0.159501 -0.129942 -0.180759 0.120582 0.121186 0.169366 0.099082 0.094144 0.109234 0.102579 0.107947 0.081027 0.138776 0.149926 0.147978 0.163741 0.151454 0.163994 0.147760 0.162165 0.160606 0.161279 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 Br Br Br Br O O O N C C C 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 H H H H H 35.0819 35.0132 35.0129 35.0026 8.2691 8.4585 8.3410 7.0998 5.8997 6.0865 6.1467 6.1617 6.2637 6.2592 5.5926 5.9618 5.5821 5.9898 6.2208 6.1840 6.2203 5.7329 6.1322 6.2195 5.7191 6.1887 6.2424 6.1595 6.1299 6.1808 0.8794 0.8788 0.8306 0.9009 0.9059 0.8908 0.8974 0.8921 0.9190 0.8612 0.8501 0.8520 0.8363 0.8485 0.8360 0.8522 0.8378 0.8394 0.8387 35.0000 35.0000 35.0000 35.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0819 -0.0132 -0.0129 -0.0026 -0.2691 -0.4585 -0.3410 -0.0998 0.1003 -0.0865 -0.1467 -0.1617 -0.2637 -0.2592 0.4074 0.0382 0.4179 0.0102 -0.2208 -0.1840 -0.2203 0.2671 -0.1322 -0.2195 0.2809 -0.1887 -0.2424 -0.1595 -0.1299 -0.1808 0.1206 0.1212 0.1694 0.0991 0.0941 0.1092 0.1026 0.1079 0.0810 0.1388 0.1499 0.1480 0.1637 0.1515 0.1640 0.1478 0.1622 0.1606 0.1613 1.1824 1.2227 1.2262 1.2289 2.1328 2.0473 2.0699 3.1102 3.8583 3.7349 3.8712 4.0678 3.8976 3.9093 4.1347 4.3531 3.7268 3.5887 4.0749 3.9217 3.9830 3.7286 3.9061 4.0194 3.7002 3.8795 3.9969 3.8957 3.8852 3.8997 1.0410 1.0251 0.9922 1.0054 1.0038 1.0027 1.0048 0.9982 1.0152 1.0167 1.0104 1.0079 0.9881 1.0033 0.9895 1.0073 0.9900 0.9879 0.9891 1.1824 1.2227 1.2262 1.2289 2.1328 2.0473 2.0699 3.1102 3.8583 3.7349 3.8712 4.0678 3.8976 3.9093 4.1347 4.3531 3.7268 3.5887 4.0749 3.9217 3.9830 3.7286 3.9061 4.0194 3.7002 3.8795 3.9969 3.8957 3.8852 3.8997 1.0410 1.0251 0.9922 1.0054 1.0038 1.0027 1.0048 0.9982 1.0152 1.0167 1.0104 1.0079 0.9881 1.0033 0.9895 1.0073 0.9900 0.9879 0.9891 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.0543 1.0937 1.0836 1.1191 1.1573 0.8579 1.8915 0.9430 0.9302 3.0577 0.9593 0.8628 0.9463 0.9426 0.9351 0.8859 0.9664 1.0017 1.0201 0.9830 0.9954 0.9953 0.9872 0.9855 0.9893 0.9928 0.9881 0.9059 0.9260 0.9808 1.3382 1.3523 1.3697 0.9683 1.4512 0.9790 1.4073 1.4154 0.9802 0.9819 1.3519 1.3867 1.4125 0.9606 1.4301 0.9861 1.4161 0.9754 1.4053 0.9794 0.9840 0 11 1 15 2 15 3 15 4 14 4 16 5 14 6 21 6 24 7 18 8 9 8 10 8 12 8 13 9 10 9 11 9 30 10 14 10 31 11 15 11 32 12 33 12 34 12 35 13 36 13 37 13 38 16 17 16 18 16 39 17 19 17 20 19 21 19 40 20 22 20 41 21 23 22 23 22 42 23 43 24 25 24 26 25 27 25 44 26 28 26 45 27 29 27 46 28 29 28 47 29 48 -0.031106449 -11427.160783209654 -147.91205 148.23175 0.31970 46.84670 -46.98567 -0.13897 -66.03425 64.19333 -1.84092 1.87364 4.76241