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:3.4755,-1.714,-1.4848;3.2081,.9932,.6464;1.4723,-.7463,2.5968;4.3515,-1.6841,1.8316;-2.5473,-1.1549,.8272;-1.4972,.6034,-.0723;-5.5504,2.8224,-2.2414;-5.2569,-1.7564,2.5975;-.0187,-1.8839,-1.4621;.8839,-1.077,-.5798;-.4393,-1.5483,-.0406;2.166,-1.6231,-.0245;.2468,-3.3456,-1.7287;-.6574,-1.1784,-2.6325;-1.5055,-.5654,.22;2.7607,-.8184,1.144;-3.7096,-.3551,1.0259;-4.4176,-.0522,-.2735;-4.5658,-1.1518,1.9052;-4.6545,1.268,-.6232;-4.799,-1.0918,-1.114;-5.2621,1.5476,-1.8407;-5.4221,-.7964,-2.3156;-5.6482,.5202,-2.6891;-4.6951,3.8594,-1.9596;-3.3125,3.7215,-1.9942;-5.2791,5.0908,-1.6985;-2.5181,4.8332,-1.7504;-4.4713,6.1954,-1.4702;-3.0888,6.0717,-1.4884;.9226,-.0245,-.8426;-.4371,-2.4002,.6304;2.0359,-2.6507,.3261;-.6869,-3.8423,-1.9972;.9363,-3.4689,-2.5642;.6538,-3.8752,-.8675;-.0387,-1.3126,-3.5209;-1.6406,-1.6017,-2.8464;-.7753,-.1077,-2.4781;-3.466,.5713,1.5564;-4.3579,2.0643,.0481;-4.617,-2.1226,-.8363;-5.7276,-1.5967,-2.9757;-6.1247,.7502,-3.6334;-2.8497,2.7658,-2.2066;-6.3576,5.1834,-1.6803;-1.4416,4.7259,-1.7734;-4.9295,7.155,-1.2699;-2.4612,6.9328,-1.3028; 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 5559.2669962816 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 6.742e-06 Time for diagonalization 0.477 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.356 sec Total time needed 0.849 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:3.4755,-1.714,-1.4848;3.2081,.9932,.6464;1.4723,-.7463,2.5968;4.3515,-1.6841,1.8316;-2.5473,-1.1549,.8272;-1.4972,.6034,-.0723;-5.5504,2.8224,-2.2414;-5.2569,-1.7564,2.5975;-.0187,-1.8839,-1.4621;.8839,-1.077,-.5798;-.4393,-1.5483,-.0406;2.166,-1.6231,-.0245;.2468,-3.3456,-1.7287;-.6574,-1.1784,-2.6325;-1.5055,-.5654,.22;2.7607,-.8184,1.144;-3.7096,-.3551,1.0259;-4.4176,-.0522,-.2735;-4.5658,-1.1518,1.9052;-4.6545,1.268,-.6232;-4.799,-1.0918,-1.114;-5.2621,1.5476,-1.8407;-5.4221,-.7964,-2.3156;-5.6482,.5202,-2.6891;-4.6951,3.8594,-1.9596;-3.3125,3.7215,-1.9942;-5.2791,5.0908,-1.6985;-2.5181,4.8332,-1.7504;-4.4713,6.1954,-1.4702;-3.0888,6.0717,-1.4884;.9226,-.0245,-.8426;-.4371,-2.4002,.6304;2.0359,-2.6507,.3261;-.6869,-3.8423,-1.9972;.9363,-3.4689,-2.5642;.6538,-3.8752,-.8674;-.0387,-1.3126,-3.5209;-1.6406,-1.6017,-2.8464;-.7753,-.1077,-2.4781;-3.466,.5713,1.5564;-4.3579,2.0643,.0481;-4.617,-2.1226,-.8363;-5.7276,-1.5967,-2.9757;-6.1247,.7502,-3.6334;-2.8497,2.7658,-2.2066;-6.3576,5.1834,-1.6803;-1.4416,4.7259,-1.7734;-4.9295,7.155,-1.2699;-2.4612,6.9328,-1.3028; 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:3.4755,-1.714,-1.4848;3.2081,.9932,.6464;1.4723,-.7463,2.5968;4.3515,-1.6841,1.8316;-2.5473,-1.1549,.8272;-1.4972,.6034,-.0723;-5.5504,2.8224,-2.2414;-5.2569,-1.7564,2.5975;-.0187,-1.8839,-1.4621;.8839,-1.077,-.5798;-.4393,-1.5483,-.0406;2.166,-1.6231,-.0245;.2468,-3.3456,-1.7287;-.6574,-1.1784,-2.6325;-1.5055,-.5654,.22;2.7607,-.8184,1.144;-3.7096,-.3551,1.0259;-4.4176,-.0522,-.2735;-4.5658,-1.1518,1.9052;-4.6545,1.268,-.6232;-4.799,-1.0918,-1.114;-5.2621,1.5476,-1.8407;-5.4221,-.7964,-2.3156;-5.6482,.5202,-2.6891;-4.6951,3.8594,-1.9596;-3.3125,3.7215,-1.9942;-5.2791,5.0908,-1.6985;-2.5181,4.8332,-1.7504;-4.4713,6.1954,-1.4702;-3.0888,6.0717,-1.4884;.9226,-.0245,-.8426;-.4371,-2.4002,.6304;2.0359,-2.6507,.3261;-.6869,-3.8423,-1.9972;.9363,-3.4689,-2.5642;.6538,-3.8752,-.8675;-.0387,-1.3126,-3.5209;-1.6406,-1.6017,-2.8464;-.7753,-.1077,-2.4781;-3.466,.5713,1.5564;-4.3579,2.0643,.0481;-4.617,-2.1226,-.8363;-5.7276,-1.5967,-2.9757;-6.1247,.7502,-3.6334;-2.8497,2.7658,-2.2066;-6.3576,5.1834,-1.6803;-1.4416,4.7259,-1.7734;-4.9295,7.155,-1.2699;-2.4612,6.9328,-1.3028; 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 2630 GEPOL Volume 4341.1977 GEPOL Surface-area 1992.4816 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.12937997 5559.26699628 -16986.39637625 -26948.96994905 9962.57357280 -0.03612662 -22834.77971496 11407.65033499 2.00170754 160.999962625457 160.999962625457 321.999925250914 -389.798264134280 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 -13141.7967 -13141.7486 -13141.7211 -13141.2467 -1704.3345 -1704.2882 -1704.2620 -1703.7887 -1535.6729 -1535.6254 -1535.5991 -1535.5878 -1535.5874 -1535.5426 -1535.5412 -1535.5163 -1535.5141 -1535.1227 -1535.0471 -1535.0441 -525.3020 -524.6874 -523.5225 -392.9829 -284.7460 -283.8138 -282.8664 -282.3566 -281.7135 -281.5745 -281.3308 -280.6927 -280.5372 -280.5279 -280.3986 -280.0288 -279.9723 -279.8971 -279.8865 -279.8238 -279.8103 -279.7790 -279.7267 -279.6269 -279.3347 -279.2798 -240.3568 -240.3128 -240.2878 -239.8081 -181.2248 -181.1800 -181.1561 -180.8776 -180.8735 -180.8344 -180.8302 -180.8095 -180.8039 -180.6558 -180.3397 -180.3360 -75.4151 -75.3713 -75.3464 -75.3203 -75.3172 -75.2766 -75.2726 -75.2530 -75.2480 -75.0326 -75.0321 -74.9897 -74.9890 -74.9636 -74.9631 -74.8484 -74.7628 -74.7607 -74.5009 -74.5002 -34.2232 -32.9778 -31.6633 -28.5012 -28.3393 -27.5465 -27.2050 -26.6707 -25.4960 -25.2985 -24.6175 -24.5863 -24.1601 -23.7531 -23.6508 -23.4080 -23.0253 -22.5436 -21.9897 -21.2406 -20.6316 -20.0798 -19.7020 -19.4296 -19.1770 -18.5682 -18.3658 -17.9257 -17.4705 -17.2165 -17.0022 -16.5060 -16.2491 -16.1409 -16.0321 -15.8891 -15.7615 -15.5650 -15.2815 -15.1159 -14.8119 -14.5955 -14.4404 -14.3422 -14.2702 -14.0381 -13.9453 -13.8755 -13.7859 -13.4576 -13.3405 -13.1884 -13.1150 -13.0723 -12.9159 -12.7715 -12.6638 -12.5840 -12.3908 -12.3573 -12.1789 -12.0609 -11.7312 -11.6329 -11.4863 -11.4362 -11.2583 -10.9518 -10.8933 -10.8301 -10.6978 -10.3991 -10.1727 -10.0853 -9.8805 -9.6803 -9.4688 -9.4301 -8.4885 0.3157 0.8079 0.9593 1.3372 1.6024 1.6731 1.7094 2.0034 2.4688 2.6278 2.9231 3.1168 3.5789 3.7103 3.8245 4.0885 4.1676 4.3069 4.4660 4.6162 4.6734 4.7566 4.9167 4.9697 5.0612 5.2097 5.3103 5.5599 5.5946 5.6141 5.8433 5.8555 6.0218 6.0862 6.1464 6.2145 6.3391 6.3447 6.5285 6.6018 6.7815 6.8497 6.9662 7.0920 7.1501 7.1570 7.2690 7.4228 7.4288 7.5705 7.6160 7.7040 7.7709 7.8963 7.9398 8.0761 8.1144 8.1750 8.1999 8.2619 8.3263 8.4429 8.5227 8.5997 8.6557 8.7482 8.8122 8.8244 8.8432 9.0123 9.1344 9.2101 9.3228 9.3659 9.4366 9.4844 9.5833 9.6494 9.8162 9.8752 9.9604 10.0528 10.1710 10.2039 10.2848 10.3753 10.4106 10.5162 10.7727 10.8292 10.8936 11.0105 11.0859 11.2556 11.2846 11.3603 11.4658 11.5834 11.6905 11.7550 11.8574 11.9069 11.9870 12.0369 12.0894 12.2472 12.4030 12.4702 12.6034 12.6630 12.7209 12.9053 12.9628 13.0528 13.0904 13.1667 13.1959 13.3202 13.4307 13.5606 13.7362 13.7500 13.8523 13.9101 14.0035 14.1051 14.1778 14.2197 14.3112 14.4055 14.5173 14.6893 14.7354 14.8165 14.8334 14.9648 15.1404 15.1584 15.2424 15.3665 15.4945 15.5479 15.6395 15.7183 15.7835 15.8718 15.9562 16.0099 16.0495 16.2732 16.3401 16.3590 16.4340 16.4908 16.6105 16.6248 16.7531 16.7861 16.9512 16.9878 17.2338 17.2848 17.5538 17.5727 17.6742 17.6814 17.8326 17.9239 18.0405 18.1465 18.4356 18.7270 18.7687 19.0307 19.1439 19.2426 19.3357 19.4542 19.5900 19.6861 19.8253 20.0066 20.0375 20.2641 20.3418 20.4370 20.5377 20.6131 20.7348 20.8060 20.8934 21.0831 21.1772 21.3389 21.4113 21.5990 21.6414 21.7772 21.8261 21.9528 22.0860 22.1785 22.2982 22.4693 22.6030 22.7581 22.8841 23.0355 23.3011 23.4211 23.5833 23.6028 23.7394 23.8291 24.0735 24.1196 24.2842 24.4958 24.6007 24.7403 24.8525 24.9821 25.1278 25.2552 25.3105 25.3936 25.5202 25.6272 25.7140 25.8720 25.9145 26.2424 26.3697 26.4837 26.6795 26.7703 26.9588 27.1905 27.1980 27.4530 27.6341 27.7052 27.8467 27.9294 27.9402 28.0790 28.2033 28.5755 28.5928 28.6741 28.9434 29.0010 29.0390 29.3032 29.4175 29.4686 29.4806 29.7667 29.8410 29.9823 30.1177 30.1907 30.3136 30.5062 30.5501 30.6440 30.7454 30.9199 31.0108 31.2332 31.3684 31.4615 31.7007 31.7823 31.8807 32.1741 32.2666 32.4689 32.5286 32.7363 32.8367 32.9781 33.0795 33.1050 33.2807 33.4349 33.5095 33.6621 33.8624 33.8863 34.1325 34.2359 34.2649 34.4146 34.5524 34.6533 34.9983 35.0823 35.1602 35.2301 35.4607 35.5714 35.7783 35.8364 35.9163 36.0644 36.2982 36.3207 36.4601 36.5602 36.6866 36.9374 37.0345 37.1305 37.2511 37.3697 37.4372 37.5122 37.6322 37.7614 37.8827 38.0458 38.1522 38.2236 38.2550 38.3385 38.4101 38.4873 38.6080 38.6449 38.7293 38.7494 38.8640 38.9914 39.0397 39.0985 39.1800 39.2661 39.3728 39.5492 39.7246 39.8059 39.9670 39.9869 40.0699 40.2171 40.2344 40.3597 40.5009 40.6078 40.7142 40.7612 40.9314 41.1109 41.1649 41.3581 41.4240 41.5785 41.5862 41.6630 41.7496 41.9126 42.0230 42.0919 42.2111 42.4044 42.4614 42.5382 42.6998 42.8010 42.9513 43.0391 43.0610 43.2975 43.3347 43.4471 43.5594 43.6255 43.7528 43.9215 43.9858 44.0355 44.1821 44.3262 44.4103 44.5546 44.6129 44.7152 44.7638 44.8821 44.9691 44.9826 45.0927 45.1850 45.2204 45.4237 45.5978 45.7460 45.7685 45.8146 45.9257 46.0592 46.1181 46.3143 46.3643 46.4629 46.4986 46.6569 46.8060 46.8627 46.8834 46.9712 47.0534 47.2590 47.3079 47.3995 47.4396 47.6260 47.6668 47.8152 48.0126 48.0766 48.1568 48.3263 48.3344 48.4860 48.6112 48.7642 48.9423 49.0338 49.1598 49.3181 49.3308 49.5843 49.6545 49.7957 50.0099 50.1176 50.4336 50.5601 50.6927 50.9159 50.9973 51.1631 51.2347 51.4749 51.6569 51.8373 51.9834 52.1869 52.3170 52.5822 52.6968 52.7933 52.9301 52.9448 53.0799 53.2051 53.3299 53.4079 53.6267 53.8107 54.2703 54.4241 54.6387 54.8365 54.8811 54.9882 55.0486 55.2532 55.4372 55.5274 55.8308 55.9979 56.3098 56.3337 56.5841 56.8008 56.8358 57.0090 57.1179 57.2044 57.3071 57.5032 57.6668 57.9478 58.1655 58.3511 58.4715 58.5971 59.0788 59.2873 59.4846 59.6643 59.8112 59.9564 60.2372 60.4203 60.6528 60.9584 61.0820 61.4625 61.5728 62.1886 62.5161 62.7860 62.9488 63.2940 63.5420 63.7898 63.8961 63.9714 64.1974 64.5349 64.6471 64.7882 64.9462 65.1573 65.3133 65.4411 65.8838 66.0299 66.1871 66.2803 66.6385 67.0744 67.2920 67.4242 67.6585 67.8215 68.0386 68.2010 68.5673 68.6523 69.0006 69.3060 69.3652 69.5298 69.8333 70.0400 70.2702 71.2648 71.5324 71.6732 72.0761 72.2229 72.3118 72.6411 72.7541 73.1160 73.2584 73.4265 73.5787 73.6933 73.8864 74.1753 74.3358 74.5352 74.6996 74.8752 74.9556 75.0284 75.4617 75.5876 75.9755 76.1572 76.2559 76.4084 76.4767 76.6811 76.7859 76.8465 77.1614 77.3812 77.6580 77.7222 77.9370 78.0419 78.1661 78.2998 78.5753 78.8195 78.9314 78.9693 79.0395 79.0749 79.1850 79.4032 79.5505 79.6928 79.8148 79.9127 79.9929 80.0860 80.3231 80.4741 80.5444 80.7365 80.8765 81.2333 81.3634 81.5864 81.7083 81.7373 81.9198 82.1265 82.1579 82.2355 82.3317 82.4877 82.6591 82.8769 83.0058 83.2878 83.3539 83.5927 83.8362 83.9491 84.0696 84.2812 84.3718 84.3992 84.5532 84.6960 84.8488 84.9274 84.9439 85.2665 85.3298 85.4147 85.5134 85.6755 85.7159 85.7999 85.8586 86.0308 86.1060 86.2786 86.3726 86.6020 86.7301 86.8949 86.9286 87.0838 87.2413 87.3965 87.6005 87.7713 87.8491 88.1206 88.1756 88.3709 88.4180 88.6639 88.7131 88.7664 88.9108 89.1484 89.3110 89.3956 89.5606 89.5944 89.7223 89.8656 89.9384 90.0068 90.2679 90.2871 90.4287 90.6585 90.8368 90.9440 91.1285 91.2585 91.4540 91.6922 91.8531 91.9005 92.0673 92.1714 92.4058 92.5345 92.6716 92.6940 92.7684 92.9311 93.0185 93.0717 93.1865 93.3603 93.4622 93.5304 93.6012 93.6293 93.8251 93.9621 94.0136 94.0981 94.4058 94.5292 94.6309 94.6959 94.8806 95.1349 95.2568 95.3013 95.6500 95.6744 95.7145 95.7621 95.9938 96.1022 96.3006 96.5527 96.6308 96.7401 96.8614 96.9298 97.1021 97.1696 97.3162 97.3460 97.4709 97.7851 97.9202 98.1047 98.1417 98.2445 98.4388 98.4640 98.6008 98.7931 98.9094 99.0066 99.1515 99.2893 99.4282 99.6259 99.8170 99.9523 100.0103 100.1318 100.4156 100.8151 101.0241 101.0872 101.2969 101.5211 101.7722 102.1388 102.2639 102.3864 102.5955 102.8680 102.9969 103.0828 103.3382 103.5498 103.7179 103.9356 104.2571 104.3626 104.6192 104.7903 104.9100 105.0171 105.2135 105.3585 105.4862 105.5802 105.6689 105.7469 105.8758 106.0020 106.1279 106.2284 106.3002 106.5325 106.5451 106.8147 107.0466 107.1246 107.4778 107.5008 107.6628 107.7723 107.8307 107.9490 108.0984 108.2540 108.5048 108.8688 109.0628 109.2201 109.4071 109.5453 109.7772 109.8758 110.1175 110.2838 110.3764 110.4639 110.6693 110.6955 110.9742 111.0490 111.1769 111.2720 111.4701 111.5941 111.7806 112.0482 112.3914 112.5532 112.7555 112.8514 112.9339 113.0526 113.1268 113.2717 113.4099 113.5016 113.5210 113.7328 113.8976 113.9538 114.0803 114.2130 114.3446 114.6217 114.8010 114.8846 115.0369 115.2789 115.4432 115.4773 115.6558 115.8101 115.9869 116.0137 116.1871 116.2802 116.3694 116.4365 116.5764 116.7074 116.8366 117.0007 117.1852 117.3140 117.4190 117.5360 117.6235 117.8175 117.9429 118.0233 118.0997 118.2035 118.3393 118.4481 118.5341 118.5740 118.6676 118.8959 119.0318 119.0544 119.1858 119.2658 119.5435 119.6592 119.9348 120.0391 120.2875 120.3729 120.4361 120.5606 120.6859 120.8187 120.9044 121.2135 121.2555 121.4492 121.5851 121.7900 122.1570 122.1741 122.3907 122.4973 122.8767 123.2039 123.2271 123.4384 123.7758 124.1752 124.3572 124.5815 124.8260 125.2038 125.3301 125.7528 125.8321 125.9501 126.2350 126.4230 126.5346 126.9095 127.3206 127.4113 127.7881 127.9773 128.0377 128.3185 128.8524 129.1033 129.2077 129.2857 129.4301 129.4776 129.7174 129.8877 129.9342 130.2334 130.2997 130.5107 130.5497 130.8611 130.9247 131.2486 131.3759 131.5379 131.7574 131.9182 132.0417 132.1882 132.4184 132.4846 132.8300 132.9214 133.2775 133.3944 133.7790 134.0128 134.0736 134.2677 134.7600 134.9502 135.0752 135.3993 135.5486 135.7185 136.2703 136.5474 137.1284 137.2709 137.4015 137.9084 138.2251 138.4545 138.7276 138.8781 139.2050 139.3531 139.5785 139.7495 139.9367 140.4445 140.5448 141.0468 141.3834 141.9465 142.2129 142.4505 142.9190 143.1813 143.5374 143.8483 144.0882 144.3420 144.3884 144.5308 144.6093 144.7617 145.1905 145.3858 145.6053 145.8666 146.3260 146.6580 146.8723 147.0869 147.2326 147.5645 147.6917 147.9207 148.1270 148.3434 148.5158 148.5910 149.1651 149.5413 149.8019 150.1162 150.1256 150.4439 150.7699 150.9722 151.2438 151.7753 152.2192 152.4075 152.5496 152.8266 153.3719 154.0670 154.5405 154.7633 154.9299 155.7847 155.8749 155.9786 156.2698 156.5777 156.9671 157.1491 157.3446 157.7860 158.0783 158.9982 159.0776 159.7255 159.9163 160.1827 160.3290 160.6069 160.8688 161.8617 162.3140 162.5831 162.5948 163.3933 164.3333 165.2667 166.8921 167.9558 169.3942 170.3625 171.3373 172.2680 172.7346 172.8511 174.3821 175.3449 177.7320 177.8657 178.8220 180.5597 182.4537 185.3287 186.4252 186.8406 187.4668 189.0927 189.3945 192.1029 192.2364 193.3166 194.9871 196.6951 199.0500 202.1891 204.9321 206.4603 207.0003 209.8067 211.3325 211.7376 212.8406 605.1205 617.9683 621.0388 625.7406 627.4247 630.5012 631.4476 631.8971 632.4616 634.0873 634.2393 635.1427 636.7057 636.7523 637.7257 639.8684 642.7712 643.4826 648.3535 651.0551 657.2704 658.0164 876.2347 1200.7668 1213.1563 1214.7676 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 -0.083439 -0.013569 -0.011786 -0.003329 -0.267438 -0.450393 -0.336292 -0.100010 0.100947 -0.089073 -0.149991 -0.155321 -0.266835 -0.257417 0.395277 0.034817 0.418158 0.032176 -0.219058 -0.211200 -0.254258 0.297391 -0.116866 -0.231814 0.302262 -0.199719 -0.260135 -0.149505 -0.120862 -0.190578 0.117291 0.123335 0.169691 0.109435 0.098732 0.094871 0.102634 0.102659 0.091103 0.142300 0.150472 0.148438 0.163088 0.151327 0.160964 0.147882 0.161188 0.161429 0.161022 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 35.0834 35.0136 35.0118 35.0033 8.2674 8.4504 8.3363 7.1000 5.8991 6.0891 6.1500 6.1553 6.2668 6.2574 5.6047 5.9652 5.5818 5.9678 6.2191 6.2112 6.2543 5.7026 6.1169 6.2318 5.6977 6.1997 6.2601 6.1495 6.1209 6.1906 0.8827 0.8767 0.8303 0.8906 0.9013 0.9051 0.8974 0.8973 0.9089 0.8577 0.8495 0.8516 0.8369 0.8487 0.8390 0.8521 0.8388 0.8386 0.8390 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 -0.0834 -0.0136 -0.0118 -0.0033 -0.2674 -0.4504 -0.3363 -0.1000 0.1009 -0.0891 -0.1500 -0.1553 -0.2668 -0.2574 0.3953 0.0348 0.4182 0.0322 -0.2191 -0.2112 -0.2543 0.2974 -0.1169 -0.2318 0.3023 -0.1997 -0.2601 -0.1495 -0.1209 -0.1906 0.1173 0.1233 0.1697 0.1094 0.0987 0.0949 0.1026 0.1027 0.0911 0.1423 0.1505 0.1484 0.1631 0.1513 0.1610 0.1479 0.1612 0.1614 0.1610 1.1812 1.2212 1.2251 1.2286 2.1373 2.0572 2.0754 3.1100 3.8739 3.7443 3.8588 4.0558 3.8959 3.9016 4.1732 4.3526 3.7162 3.5534 4.0812 3.9450 3.9656 3.7054 3.8927 4.0161 3.6720 3.9012 4.0070 3.8926 3.8753 3.9044 1.0429 1.0222 0.9932 1.0023 1.0055 1.0037 1.0041 1.0008 1.0141 1.0159 1.0053 1.0111 0.9877 1.0041 0.9949 1.0079 0.9900 0.9877 0.9893 1.1812 1.2212 1.2251 1.2286 2.1373 2.0572 2.0754 3.1100 3.8739 3.7443 3.8588 4.0558 3.8959 3.9016 4.1732 4.3526 3.7162 3.5534 4.0812 3.9450 3.9656 3.7054 3.8927 4.0161 3.6720 3.9012 4.0070 3.8926 3.8753 3.9044 1.0429 1.0222 0.9932 1.0023 1.0055 1.0037 1.0041 1.0008 1.0141 1.0159 1.0053 1.0111 0.9877 1.0041 0.9949 1.0079 0.9900 0.9877 0.9893 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.0496 1.0946 1.0907 1.1205 1.1661 0.8633 1.9116 0.9529 0.9290 3.0562 0.9597 0.8573 0.9454 0.9438 0.9447 0.8903 0.9625 0.9991 1.0169 0.9774 0.9958 0.9861 0.9938 0.9874 0.9878 0.9943 0.9852 0.8827 0.9356 0.9831 1.3498 1.3310 1.3686 0.9672 1.4381 0.9948 1.3881 1.4232 0.9822 0.9825 1.3498 1.3767 1.4176 0.9634 1.4322 0.9872 1.4146 0.9780 1.4018 0.9785 0.9836 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 -0.030307677 -11427.159687649024 -154.26859 154.66659 0.39800 35.37225 -35.77086 -0.39861 -59.42158 58.07094 -1.35064 1.46339 3.71964