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:3.9358,-1.5907,-1.0175;3.2577,-.0507,1.9987;.8617,-2.035,2.4295;3.7592,-3.152,2.0268;-2.405,-.9504,.0091;-1.0815,.848,.0889;-5.1635,4.1697,-.9838;-5.3768,-1.829,1.1097;.5912,-1.0077,-1.8935;1.2466,-.8702,-.5555;-.2049,-1.2662,-.6255;2.2549,-1.8543,-.0407;.8348,-2.2214,-2.7571;.3666,.2514,-2.6925;-1.2278,-.3234,-.1416;2.5302,-1.7618,1.4693;-3.503,-.1464,.4146;-3.9988,.7635,-.6858;-4.5455,-1.1005,.7988;-4.3226,2.0746,-.3772;-4.1295,.2901,-1.9859;-4.8007,2.9166,-1.3725;-4.5931,1.1476,-2.9716;-4.937,2.4589,-2.6769;-4.9968,5.2395,-1.8229;-3.8196,5.4432,-2.5321;-6.0316,6.161,-1.8855;-3.6903,6.5826,-3.3129;-5.8832,7.3018,-2.6616;-4.7168,7.5154,-3.3821;1.4266,.1586,-.2595;-.445,-2.3107,-.461;1.9429,-2.8802,-.2547;-.0227,-2.3841,-3.4123;1.7109,-2.0787,-3.3904;.9776,-3.1379,-2.1846;.2617,1.1409,-2.0748;1.214,.4164,-3.36;-.5289,.1609,-3.3103;-3.253,.4399,1.3056;-4.2078,2.4477,.6336;-3.8774,-.7329,-2.2347;-4.701,.7893,-3.987;-5.3118,3.1064,-3.4594;-3.0062,4.7302,-2.4745;-6.9415,5.9894,-1.324;-2.7735,6.7433,-3.8656;-6.69,8.0222,-2.7057;-4.606,8.4033,-3.9906; 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 5441.9274137641 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 6.873e-06 Time for diagonalization 0.395 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.335 sec Total time needed 0.737 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:3.9358,-1.5907,-1.0175;3.2577,-.0507,1.9987;.8617,-2.035,2.4295;3.7592,-3.152,2.0268;-2.405,-.9504,.0091;-1.0815,.848,.0889;-5.1635,4.1697,-.9838;-5.3768,-1.829,1.1097;.5912,-1.0077,-1.8935;1.2466,-.8702,-.5555;-.2049,-1.2662,-.6255;2.2549,-1.8543,-.0407;.8348,-2.2214,-2.7571;.3666,.2514,-2.6925;-1.2278,-.3234,-.1416;2.5302,-1.7618,1.4693;-3.503,-.1464,.4146;-3.9988,.7635,-.6858;-4.5455,-1.1005,.7988;-4.3226,2.0746,-.3772;-4.1295,.2901,-1.9859;-4.8007,2.9166,-1.3725;-4.5931,1.1476,-2.9716;-4.937,2.4589,-2.6769;-4.9968,5.2395,-1.8229;-3.8196,5.4432,-2.5321;-6.0316,6.161,-1.8855;-3.6903,6.5826,-3.3129;-5.8832,7.3018,-2.6616;-4.7168,7.5154,-3.3821;1.4266,.1586,-.2595;-.445,-2.3107,-.461;1.9429,-2.8802,-.2547;-.0227,-2.3841,-3.4123;1.7109,-2.0787,-3.3904;.9776,-3.1379,-2.1846;.2617,1.1409,-2.0748;1.214,.4164,-3.36;-.5289,.1609,-3.3103;-3.253,.4399,1.3056;-4.2078,2.4477,.6336;-3.8774,-.7329,-2.2347;-4.701,.7893,-3.987;-5.3118,3.1064,-3.4594;-3.0062,4.7302,-2.4745;-6.9415,5.9894,-1.324;-2.7735,6.7433,-3.8656;-6.69,8.0222,-2.7057;-4.606,8.4033,-3.9906; 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" 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:3.9358,-1.5907,-1.0175;3.2577,-.0507,1.9987;.8617,-2.035,2.4295;3.7592,-3.152,2.0268;-2.405,-.9504,.0091;-1.0815,.848,.0889;-5.1635,4.1697,-.9838;-5.3768,-1.829,1.1097;.5912,-1.0077,-1.8935;1.2466,-.8702,-.5555;-.2049,-1.2662,-.6255;2.2549,-1.8543,-.0407;.8348,-2.2214,-2.7571;.3666,.2514,-2.6925;-1.2278,-.3234,-.1416;2.5302,-1.7618,1.4693;-3.503,-.1464,.4146;-3.9988,.7635,-.6858;-4.5455,-1.1005,.7988;-4.3226,2.0746,-.3772;-4.1295,.2901,-1.9859;-4.8007,2.9166,-1.3725;-4.5931,1.1476,-2.9716;-4.937,2.4589,-2.6769;-4.9968,5.2395,-1.8229;-3.8196,5.4432,-2.5321;-6.0316,6.161,-1.8855;-3.6903,6.5826,-3.3129;-5.8832,7.3018,-2.6616;-4.7168,7.5154,-3.3821;1.4266,.1586,-.2595;-.445,-2.3107,-.461;1.9429,-2.8802,-.2547;-.0227,-2.3841,-3.4123;1.7109,-2.0787,-3.3904;.9776,-3.1379,-2.1846;.2617,1.1409,-2.0748;1.214,.4164,-3.36;-.5289,.1609,-3.3103;-3.253,.4399,1.3056;-4.2078,2.4477,.6336;-3.8774,-.7329,-2.2347;-4.701,.7893,-3.987;-5.3118,3.1064,-3.4594;-3.0062,4.7302,-2.4745;-6.9415,5.9894,-1.324;-2.7735,6.7433,-3.8656;-6.69,8.0222,-2.7057;-4.606,8.4033,-3.9906; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 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 2629 GEPOL Volume 4369.9793 GEPOL Surface-area 1988.6318 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -11427.14556576 5441.92741376 -16869.07297953 -26714.39863419 9845.32565467 -0.03161106 -22834.82985897 11407.68429321 2.00170598 160.999809860971 160.999809860971 321.999619721943 -389.803573149489 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 -13141.8104 -13141.7594 -13141.7325 -13141.2591 -1704.3481 -1704.2980 -1704.2731 -1703.8009 -1535.6865 -1535.6355 -1535.6103 -1535.6015 -1535.6011 -1535.5522 -1535.5509 -1535.5273 -1535.5251 -1535.1348 -1535.0594 -1535.0562 -525.3067 -524.6666 -523.4839 -392.9401 -284.7648 -283.7779 -282.8841 -282.3846 -281.7388 -281.5535 -281.2759 -280.7387 -280.5725 -280.5587 -280.4271 -280.0150 -279.9851 -279.9295 -279.8999 -279.8463 -279.8324 -279.7971 -279.7498 -279.6623 -279.4070 -279.3215 -240.3702 -240.3221 -240.2987 -239.8204 -181.2377 -181.1902 -181.1675 -180.8913 -180.8872 -180.8428 -180.8389 -180.8201 -180.8145 -180.6682 -180.3521 -180.3483 -75.4281 -75.3811 -75.3577 -75.3336 -75.3305 -75.2856 -75.2825 -75.2641 -75.2586 -75.0464 -75.0458 -74.9978 -74.9972 -74.9740 -74.9734 -74.8608 -74.7755 -74.7731 -74.5132 -74.5126 -34.2566 -33.0376 -31.6614 -28.4838 -28.3734 -27.5691 -27.2193 -26.6791 -25.5000 -25.3102 -24.6270 -24.6020 -24.2742 -23.7339 -23.6559 -23.3756 -23.0715 -22.5664 -22.0441 -21.2755 -20.6198 -20.0833 -19.7174 -19.5523 -19.1619 -18.6084 -18.3980 -17.9826 -17.5252 -17.1073 -16.9399 -16.5756 -16.2616 -16.1846 -16.0739 -15.9158 -15.8024 -15.5707 -15.3155 -15.1809 -14.8155 -14.5536 -14.4589 -14.3926 -14.2960 -14.1120 -13.9401 -13.8968 -13.7661 -13.4554 -13.3676 -13.2233 -13.1187 -13.0175 -12.9668 -12.9319 -12.6491 -12.5300 -12.3860 -12.3113 -12.2245 -12.0835 -11.7648 -11.6396 -11.4787 -11.4379 -11.2674 -10.9485 -10.8717 -10.8441 -10.7128 -10.4230 -10.2067 -10.0995 -9.8930 -9.6736 -9.4935 -9.4124 -8.5288 0.2929 0.7986 0.9757 1.3547 1.5737 1.6710 1.7024 1.9291 2.5250 2.6211 2.9774 3.1334 3.5549 3.6569 3.8213 3.9494 4.1524 4.2385 4.5223 4.5702 4.6280 4.7587 4.8192 4.8682 5.0571 5.1636 5.2246 5.3684 5.5255 5.5374 5.7071 5.9035 5.9688 6.1306 6.1754 6.2753 6.3136 6.3664 6.4840 6.5228 6.6912 6.7597 6.8307 7.0192 7.0547 7.1206 7.2210 7.3172 7.4332 7.5575 7.6122 7.6351 7.7232 7.8378 7.8823 7.9772 8.1207 8.1388 8.1833 8.2143 8.3737 8.4510 8.4941 8.5267 8.6577 8.6871 8.7645 8.8034 8.8659 8.9215 8.9488 9.0921 9.2594 9.3809 9.4188 9.4978 9.5844 9.6616 9.6863 9.8600 9.9457 9.9772 10.0969 10.1460 10.1747 10.2673 10.3421 10.4569 10.6358 10.7535 10.8550 10.9729 11.0696 11.0798 11.2922 11.4644 11.4947 11.5928 11.6363 11.6629 11.7321 11.8284 11.8884 12.0172 12.1610 12.2580 12.3748 12.4919 12.5294 12.6572 12.7397 12.7627 12.9457 13.0105 13.0922 13.1255 13.2199 13.2918 13.4147 13.5523 13.6411 13.6541 13.7836 13.8700 13.9218 13.9769 14.0826 14.1752 14.2391 14.3096 14.3600 14.5129 14.6571 14.7008 14.7786 14.8395 14.9714 15.0434 15.2321 15.2711 15.3654 15.4022 15.5163 15.5627 15.6560 15.7287 15.9157 15.9559 16.0341 16.1243 16.1979 16.2738 16.3082 16.3897 16.4863 16.5549 16.5772 16.7746 16.8517 17.0015 17.1136 17.1297 17.3351 17.5136 17.5429 17.6296 17.7756 17.9185 18.0066 18.2078 18.2760 18.4891 18.6549 18.7464 18.8752 19.1101 19.2074 19.2951 19.4541 19.5582 19.7064 19.9086 19.9301 20.0397 20.1370 20.2354 20.3296 20.5180 20.5888 20.6751 20.8100 20.9827 21.0767 21.2286 21.3396 21.3962 21.5234 21.6287 21.6415 21.8559 21.9796 22.0717 22.2452 22.4480 22.5479 22.8549 22.9681 23.0222 23.1268 23.3810 23.4056 23.4562 23.5605 23.8604 23.9709 24.0372 24.1816 24.4165 24.4670 24.5976 24.6534 24.8208 24.8366 24.9600 25.2650 25.3721 25.4573 25.6074 25.6530 25.8871 25.9226 26.0711 26.1945 26.4649 26.5396 26.6670 27.0497 27.0916 27.2242 27.3804 27.4398 27.5873 27.6469 27.7867 27.8667 28.0307 28.0554 28.3623 28.6522 28.6966 28.8890 28.9304 29.0631 29.2117 29.2690 29.4264 29.5706 29.6254 29.8637 29.9014 30.0856 30.1704 30.1931 30.3161 30.4018 30.5648 30.7791 30.9843 31.0732 31.2624 31.3467 31.4867 31.5509 31.6748 31.7644 31.8776 32.0962 32.4143 32.5601 32.5802 32.6883 32.8701 33.0205 33.1322 33.2921 33.3432 33.4732 33.6657 33.7161 33.8357 33.9395 33.9940 34.1200 34.2617 34.4361 34.6861 34.8982 34.9869 34.9920 35.1589 35.2904 35.3237 35.6030 35.7141 35.8071 35.9312 36.2066 36.3297 36.4462 36.5876 36.6880 36.7994 36.8859 37.0369 37.2459 37.3309 37.4893 37.5388 37.6042 37.6460 37.8954 37.9143 38.0285 38.0984 38.1871 38.2724 38.3121 38.4319 38.4840 38.5434 38.6592 38.7918 38.9057 38.9272 38.9671 39.1012 39.1784 39.2029 39.4564 39.5680 39.6039 39.6909 39.8793 39.9227 40.0498 40.1397 40.1512 40.2600 40.4302 40.5387 40.6119 40.6537 40.8049 40.9113 40.9480 41.1733 41.3139 41.4191 41.4891 41.5383 41.7042 41.8754 41.9172 42.1060 42.1702 42.2531 42.4570 42.5100 42.6706 42.8282 42.9853 43.0277 43.0872 43.1814 43.3382 43.4770 43.5927 43.6249 43.6585 43.7466 43.9918 44.0216 44.1595 44.2337 44.2970 44.3993 44.5766 44.6365 44.7069 44.8255 44.8795 44.9610 45.0434 45.1449 45.3447 45.4218 45.5105 45.6465 45.6644 45.7961 45.8394 45.8592 45.9901 46.0445 46.2684 46.3490 46.4816 46.5310 46.6943 46.8698 46.8892 46.9639 47.0070 47.1074 47.1478 47.1920 47.3555 47.4626 47.5432 47.7144 47.8284 47.9488 47.9626 48.1808 48.2413 48.3486 48.4940 48.6124 48.7036 48.8140 48.9434 49.0808 49.3178 49.4788 49.6062 49.7871 49.8225 50.0750 50.1174 50.2796 50.3631 50.8786 51.0563 51.0882 51.3050 51.3966 51.6014 51.6957 51.8568 52.0521 52.1352 52.3803 52.4566 52.5890 52.8426 52.8648 52.9231 53.0079 53.1833 53.4445 53.5826 53.6407 53.8697 54.5583 54.5761 54.7901 54.9316 54.9751 54.9996 55.2045 55.3912 55.6107 55.7407 55.7925 55.9001 56.2339 56.2999 56.4152 56.5350 56.7789 56.8557 57.1236 57.3181 57.5109 57.6779 57.9527 58.0797 58.3201 58.3959 58.7088 58.8868 59.1182 59.3953 59.5564 59.7177 59.9761 60.2595 60.3999 60.4889 60.8622 60.9555 61.1607 61.5050 62.1901 62.4359 62.6847 63.0446 63.2521 63.3915 63.7279 63.8383 63.9319 64.2007 64.3461 64.5242 64.7637 64.8351 65.1181 65.3286 65.4833 65.7189 65.7898 66.2964 66.3149 66.4084 67.1423 67.3582 67.5028 67.6467 67.6616 67.9651 68.1685 68.3602 68.5766 68.9225 69.1828 69.3118 69.5650 69.6764 69.8987 70.6698 71.3709 71.4546 71.6131 71.8076 72.0146 72.2428 72.4462 72.8196 72.9685 73.1026 73.4078 73.5555 73.8937 73.9237 74.0901 74.2397 74.4258 74.5899 74.9846 75.0213 75.2999 75.3604 75.6347 75.8360 75.9275 76.2011 76.3018 76.5170 76.5794 76.7721 76.9717 77.0968 77.2774 77.5274 77.6385 77.7982 77.9291 78.0595 78.2933 78.3625 78.5468 78.7585 78.8614 78.9675 79.1049 79.1863 79.5030 79.5439 79.6169 79.6375 79.7048 79.9782 80.0206 80.1869 80.2732 80.5334 80.5867 80.9702 81.2078 81.3916 81.5338 81.6368 81.7888 81.9532 82.0100 82.2027 82.3068 82.4303 82.5245 82.6174 82.7924 82.8600 83.1243 83.3876 83.4884 83.7407 83.9262 84.0300 84.1112 84.2485 84.4235 84.5881 84.6561 84.7884 85.0442 85.1092 85.1400 85.3381 85.3684 85.4378 85.5462 85.6850 85.7427 85.8733 85.9360 86.0011 86.0817 86.1694 86.4126 86.4554 86.6113 86.7582 87.0809 87.2356 87.4395 87.6702 87.9327 88.0558 88.1674 88.2383 88.3190 88.3877 88.6883 88.7677 88.8595 89.0156 89.0703 89.1362 89.4048 89.4888 89.5332 89.6753 89.7133 89.8542 89.9283 90.1520 90.2323 90.3730 90.4563 90.5544 90.8697 91.0176 91.0401 91.3346 91.4568 91.6151 91.8440 91.9038 92.2302 92.2610 92.4518 92.6081 92.6369 92.7518 92.8139 93.0364 93.0595 93.1938 93.2825 93.2916 93.4995 93.6119 93.7040 93.8430 93.8597 94.0434 94.1098 94.2622 94.3354 94.4937 94.7509 94.8109 95.1450 95.2510 95.3266 95.3858 95.4237 95.5305 95.8227 95.9366 96.1345 96.3290 96.3851 96.5597 96.5965 96.8211 96.8544 97.0562 97.2263 97.4354 97.5815 97.6267 97.7121 97.8190 97.8964 98.0904 98.1098 98.3544 98.4477 98.4917 98.5666 98.7843 98.9044 99.1961 99.2268 99.3405 99.4623 99.6310 99.8110 100.0280 100.2363 100.5300 100.6792 100.7990 101.1242 101.2831 101.5564 101.7601 101.8491 102.2548 102.4053 102.6525 102.8199 103.0150 103.0476 103.2443 103.4492 103.7215 103.8428 104.2391 104.2917 104.6080 104.8151 104.9276 105.1219 105.2619 105.3601 105.5005 105.5741 105.6296 105.6947 105.8425 105.9529 105.9777 106.1658 106.2742 106.4560 106.5690 106.7833 106.8469 107.1337 107.3391 107.4169 107.5195 107.5895 107.8016 107.9876 108.0814 108.1909 108.3463 108.8182 108.9010 109.1149 109.3290 109.4896 109.6458 109.8508 109.9186 110.1728 110.2411 110.4127 110.4765 110.7768 110.9020 110.9663 111.1160 111.2381 111.4468 111.6355 111.7179 111.9156 112.3106 112.4449 112.7062 112.7226 112.8264 112.9379 113.0780 113.2266 113.3369 113.4238 113.6707 113.7258 113.8271 113.9416 114.0564 114.2142 114.3361 114.5114 114.6970 114.8090 114.9230 115.0323 115.1908 115.3283 115.4410 115.6489 115.7992 115.8881 115.9859 116.1170 116.3327 116.4832 116.5880 116.6819 116.7753 116.9744 117.1682 117.2189 117.2905 117.4416 117.5880 117.7005 117.7488 117.8442 117.9739 118.0759 118.1711 118.2253 118.4921 118.5225 118.6031 118.7508 118.8902 119.0799 119.2739 119.3089 119.5050 119.7510 119.9329 119.9910 120.0620 120.3075 120.3368 120.5057 120.5780 120.7473 120.8125 120.8655 121.1191 121.4287 121.5233 121.7061 121.8826 122.0267 122.2240 122.4934 122.8657 123.0331 123.1549 123.1909 123.7583 124.0815 124.1558 124.4449 124.8795 124.9259 125.0738 125.5564 125.9151 126.0903 126.2110 126.3844 126.4477 126.8912 126.9641 127.5113 127.6157 127.9150 127.9855 128.2770 128.8120 129.0682 129.0859 129.2107 129.4008 129.5036 129.6138 129.7142 129.8671 130.2228 130.2777 130.4794 130.5391 130.7693 130.9318 131.0518 131.3731 131.4425 131.6411 131.9667 132.1939 132.3489 132.3709 132.5825 132.6792 132.8457 133.0362 133.1291 133.6367 134.1259 134.2036 134.3966 134.6102 134.8814 135.0239 135.4614 135.5014 135.8346 136.1409 136.4066 136.5275 137.1657 137.2674 137.9555 138.1135 138.1796 138.5145 138.8684 139.1099 139.2427 139.3780 139.5392 139.7520 140.4840 140.6940 141.0990 141.3831 141.7911 141.9212 142.3453 142.7740 143.0006 143.4518 143.7150 144.0486 144.2615 144.3298 144.3582 144.5651 144.7963 145.0051 145.4148 145.7066 145.8300 146.0111 146.4471 146.4953 146.9125 147.1529 147.4116 147.5494 147.8705 148.1486 148.2390 148.4825 148.6590 149.1127 149.4448 149.8517 150.0284 150.1133 150.2684 150.6955 150.9177 151.1931 151.7262 152.1959 152.3451 152.5203 152.8130 153.2982 153.9495 154.6044 154.7935 154.9031 155.6442 155.7916 155.9258 156.4381 156.6668 157.0265 157.2356 157.3370 157.8662 158.0246 158.9373 159.3885 159.4708 159.7574 159.8533 160.3538 160.7344 161.0417 161.5469 162.0509 162.1942 162.5803 164.1893 164.5955 165.5152 166.8901 167.9991 169.3862 170.3484 171.9687 172.3820 172.8175 173.0751 174.1921 175.6909 177.7095 177.9551 179.0877 180.8347 182.5198 184.9608 186.5019 186.9875 187.3814 189.0477 189.7011 192.0752 192.4119 193.3701 195.6701 196.3320 199.0820 202.0413 205.1108 206.5258 207.0007 209.7784 211.3932 211.8314 212.8342 605.1514 617.8897 621.1503 625.5689 627.3931 631.1759 631.4412 631.9341 632.6404 633.6842 634.3260 635.1474 636.6040 636.6862 637.5959 640.0031 642.3728 643.1713 648.0459 650.8720 657.3289 658.0109 876.1539 1200.7024 1212.9283 1214.9191 -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 -0.080547 -0.010888 -0.012200 -0.001294 -0.273207 -0.424802 -0.325785 -0.085491 0.097849 -0.084282 -0.142882 -0.163342 -0.261909 -0.261141 0.372761 0.036231 0.404945 0.030657 -0.226729 -0.226904 -0.230697 0.258503 -0.137078 -0.170233 0.270299 -0.184543 -0.240032 -0.146337 -0.125450 -0.179061 0.117338 0.118401 0.168301 0.108823 0.099190 0.091034 0.096396 0.101543 0.099859 0.142458 0.134534 0.147440 0.160498 0.158164 0.158786 0.146188 0.159137 0.157477 0.158022 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 35.0805 35.0109 35.0122 35.0013 8.2732 8.4248 8.3258 7.0855 5.9022 6.0843 6.1429 6.1633 6.2619 6.2611 5.6272 5.9638 5.5951 5.9693 6.2267 6.2269 6.2307 5.7415 6.1371 6.1702 5.7297 6.1845 6.2400 6.1463 6.1254 6.1791 0.8827 0.8816 0.8317 0.8912 0.9008 0.9090 0.9036 0.8985 0.9001 0.8575 0.8655 0.8526 0.8395 0.8418 0.8412 0.8538 0.8409 0.8425 0.8420 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 -0.0805 -0.0109 -0.0122 -0.0013 -0.2732 -0.4248 -0.3258 -0.0855 0.0978 -0.0843 -0.1429 -0.1633 -0.2619 -0.2611 0.3728 0.0362 0.4049 0.0307 -0.2267 -0.2269 -0.2307 0.2585 -0.1371 -0.1702 0.2703 -0.1845 -0.2400 -0.1463 -0.1254 -0.1791 0.1173 0.1184 0.1683 0.1088 0.0992 0.0910 0.0964 0.1015 0.0999 0.1425 0.1345 0.1474 0.1605 0.1582 0.1588 0.1462 0.1591 0.1575 0.1580 1.1846 1.2230 1.2275 1.2308 2.1227 2.0898 2.0779 3.1135 3.8715 3.7350 3.8595 4.0677 3.8993 3.8991 4.1827 4.3525 3.7192 3.6112 4.0777 4.0838 3.9619 3.7771 3.9138 3.9115 3.6983 3.9125 4.0066 3.8930 3.8878 3.9022 1.0452 1.0246 0.9939 1.0023 1.0060 1.0042 1.0168 1.0034 1.0011 1.0169 1.0182 1.0126 0.9904 0.9951 0.9964 1.0077 0.9905 0.9894 0.9904 1.1846 1.2230 1.2275 1.2308 2.1227 2.0898 2.0779 3.1135 3.8715 3.7350 3.8595 4.0677 3.8993 3.8991 4.1827 4.3525 3.7192 3.6112 4.0777 4.0838 3.9619 3.7771 3.9138 3.9115 3.6983 3.9125 4.0066 3.8930 3.8878 3.9022 1.0452 1.0246 0.9939 1.0023 1.0060 1.0042 1.0168 1.0034 1.0011 1.0169 1.0182 1.0126 0.9904 0.9951 0.9964 1.0077 0.9905 0.9894 0.9904 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0542 1.0968 1.0845 1.1197 1.1442 0.8585 1.9458 0.9614 0.9203 3.0581 0.9623 0.8569 0.9486 0.9449 0.9380 0.8879 0.9654 0.9978 1.0182 0.9798 0.9971 0.9863 0.9946 0.9861 0.9852 0.9878 0.9932 0.8891 0.9361 0.9851 1.4159 1.3180 1.4153 0.9703 1.4471 0.9972 1.3592 1.4126 0.9770 0.9653 1.3561 1.3897 1.4196 0.9686 1.4297 0.9831 1.4119 0.9762 1.4066 0.9787 0.9813 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 -0.029124251 -11427.174690012600 -146.29687 146.74766 0.45079 89.94740 -89.41633 0.53107 -88.37334 86.19196 -2.18137 2.28990 5.82046