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:4.0283,-1.902,-.7942;3.3289,-.3132,2.2035;.7642,-2.0944,2.511;3.5716,-3.4478,2.2319;-2.2744,-.5898,-.1503;-.7501,1.0276,.0716;-4.157,4.8486,-1.4021;-5.4431,-1.0659,.6018;.811,-1.0037,-1.8265;1.3996,-.9365,-.4518;-.0801,-1.1716,-.6064;2.2842,-2.0143,.1036;.967,-2.2363,-2.6841;.7785,.2721,-2.632;-1.0196,-.1149,-.1902;2.4913,-1.9567,1.6274;-3.2963,.3516,.1458;-3.5528,1.3098,-.9959;-4.4904,-.4554,.4058;-3.7568,2.6509,-.7145;-3.6082,.8454,-2.3047;-4.0155,3.5396,-1.7504;-3.854,1.7463,-3.3288;-4.0564,3.0936,-3.0653;-4.9558,5.6841,-2.1381;-4.4546,6.9424,-2.4361;-6.2431,5.3227,-2.5161;-5.2531,7.8498,-3.1183;-7.0244,6.2347,-3.2102;-6.5361,7.499,-3.5136;1.6705,.0683,-.1433;-.4447,-2.1827,-.4628;1.8868,-3.0059,-.1291;.9633,-3.1651,-2.1138;.1413,-2.2943,-3.3955;1.8927,-2.1954,-3.2591;1.6849,.344,-3.2356;-.074,.2784,-3.3138;.7265,1.1689,-2.0182;-3.0684,.9065,1.0623;-3.7108,3.0125,.3059;-3.4599,-.2027,-2.5319;-3.888,1.3986,-4.3529;-4.2369,3.7801,-3.8825;-3.4509,7.21,-2.1301;-6.6388,4.3448,-2.2705;-4.8631,8.8333,-3.3469;-8.0268,5.9546,-3.5073;-7.1536,8.2066,-4.051; 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 5404.7705005905 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 6.891e-06 Time for diagonalization 0.382 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.326 sec Total time needed 0.715 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:4.0283,-1.902,-.7942;3.3289,-.3132,2.2035;.7642,-2.0944,2.511;3.5716,-3.4478,2.2319;-2.2744,-.5898,-.1503;-.7501,1.0276,.0716;-4.157,4.8486,-1.4021;-5.4431,-1.0659,.6018;.811,-1.0037,-1.8265;1.3996,-.9365,-.4518;-.0801,-1.1716,-.6064;2.2842,-2.0143,.1036;.967,-2.2363,-2.6841;.7785,.2721,-2.632;-1.0196,-.1149,-.1902;2.4913,-1.9567,1.6274;-3.2963,.3516,.1458;-3.5528,1.3098,-.9959;-4.4904,-.4554,.4058;-3.7568,2.6509,-.7145;-3.6082,.8454,-2.3047;-4.0155,3.5396,-1.7504;-3.854,1.7463,-3.3288;-4.0564,3.0936,-3.0653;-4.9558,5.6841,-2.1381;-4.4546,6.9424,-2.4361;-6.2431,5.3227,-2.5161;-5.2531,7.8498,-3.1183;-7.0244,6.2347,-3.2102;-6.5361,7.499,-3.5136;1.6705,.0683,-.1433;-.4447,-2.1827,-.4628;1.8868,-3.0059,-.1291;.9633,-3.1651,-2.1138;.1413,-2.2943,-3.3955;1.8927,-2.1954,-3.2591;1.6849,.344,-3.2356;-.074,.2784,-3.3138;.7265,1.1689,-2.0182;-3.0684,.9065,1.0623;-3.7108,3.0125,.3059;-3.4599,-.2027,-2.5319;-3.888,1.3986,-4.3529;-4.2369,3.7801,-3.8825;-3.4509,7.21,-2.1301;-6.6388,4.3448,-2.2705;-4.8631,8.8333,-3.3469;-8.0268,5.9546,-3.5073;-7.1536,8.2066,-4.051; 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:4.0283,-1.902,-.7942;3.3289,-.3132,2.2035;.7642,-2.0944,2.511;3.5716,-3.4478,2.2319;-2.2744,-.5898,-.1503;-.7501,1.0276,.0716;-4.157,4.8486,-1.4021;-5.4431,-1.0659,.6018;.811,-1.0037,-1.8265;1.3996,-.9365,-.4518;-.0801,-1.1716,-.6064;2.2842,-2.0143,.1036;.967,-2.2363,-2.6841;.7785,.2721,-2.632;-1.0196,-.1149,-.1902;2.4913,-1.9567,1.6274;-3.2963,.3516,.1458;-3.5528,1.3098,-.9959;-4.4904,-.4554,.4058;-3.7568,2.6509,-.7145;-3.6082,.8454,-2.3047;-4.0155,3.5396,-1.7504;-3.854,1.7463,-3.3288;-4.0564,3.0936,-3.0653;-4.9558,5.6841,-2.1381;-4.4546,6.9424,-2.4361;-6.2431,5.3227,-2.5161;-5.2531,7.8498,-3.1183;-7.0244,6.2347,-3.2102;-6.5361,7.499,-3.5136;1.6705,.0683,-.1433;-.4447,-2.1827,-.4628;1.8868,-3.0059,-.1291;.9633,-3.1651,-2.1138;.1413,-2.2943,-3.3955;1.8927,-2.1954,-3.2591;1.6849,.344,-3.2356;-.074,.2784,-3.3138;.7265,1.1689,-2.0182;-3.0684,.9065,1.0623;-3.7108,3.0125,.3059;-3.4599,-.2027,-2.5319;-3.888,1.3986,-4.3529;-4.2369,3.7801,-3.8825;-3.4509,7.21,-2.1301;-6.6388,4.3448,-2.2705;-4.8631,8.8333,-3.3469;-8.0268,5.9546,-3.5073;-7.1536,8.2066,-4.051; 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 2624 GEPOL Volume 4368.3351 GEPOL Surface-area 1990.5848 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -11427.14566612 5404.77050059 -16831.91616671 -26640.30544927 9808.38928257 -0.03162689 -22834.80423350 11407.65856738 2.00170825 161.000088757858 161.000088757858 322.000177515716 -389.799063079135 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 -13141.8096 -13141.7516 -13141.7291 -13141.2670 -1704.3469 -1704.2905 -1704.2699 -1703.8075 -1535.6854 -1535.6279 -1535.6071 -1535.6002 -1535.5999 -1535.5447 -1535.5434 -1535.5241 -1535.5219 -1535.1418 -1535.0660 -1535.0629 -525.3028 -524.6717 -523.4799 -392.9395 -284.7638 -283.7762 -282.8836 -282.3935 -281.7480 -281.5488 -281.2772 -280.7367 -280.5699 -280.5588 -280.4420 -280.0094 -279.9801 -279.9191 -279.8871 -279.8485 -279.8356 -279.8008 -279.7578 -279.6699 -279.4058 -279.3180 -240.3686 -240.3148 -240.2959 -239.8257 -181.2362 -181.1826 -181.1647 -180.8896 -180.8858 -180.8357 -180.8320 -180.8172 -180.8113 -180.6740 -180.3572 -180.3535 -75.4264 -75.3734 -75.3552 -75.3323 -75.3292 -75.2785 -75.2752 -75.2610 -75.2552 -75.0446 -75.0442 -74.9909 -74.9903 -74.9709 -74.9704 -74.8662 -74.7813 -74.7789 -74.5182 -74.5176 -34.2504 -33.0341 -31.6560 -28.4813 -28.3556 -27.5613 -27.2120 -26.6811 -25.4905 -25.3007 -24.6179 -24.5970 -24.2720 -23.7339 -23.6508 -23.3692 -23.0729 -22.5710 -22.0361 -21.2692 -20.6125 -20.0828 -19.7160 -19.5449 -19.1536 -18.5914 -18.3983 -17.9836 -17.5205 -17.1052 -16.9336 -16.5688 -16.2557 -16.1850 -16.0704 -15.9267 -15.7859 -15.5621 -15.3057 -15.1797 -14.8361 -14.5479 -14.4575 -14.3726 -14.3006 -14.0908 -13.9831 -13.8749 -13.7479 -13.4512 -13.3598 -13.2201 -13.1155 -13.0804 -12.9707 -12.8563 -12.6203 -12.4790 -12.4601 -12.3528 -12.2189 -12.0654 -11.7317 -11.6401 -11.4799 -11.4416 -11.2660 -10.9532 -10.8709 -10.8376 -10.7079 -10.4230 -10.1963 -10.1042 -9.8970 -9.6690 -9.4902 -9.4146 -8.5224 0.2983 0.7832 0.9815 1.3504 1.5881 1.6621 1.7164 1.9326 2.5094 2.6184 2.9753 3.1730 3.6041 3.6252 3.8897 3.9503 4.1745 4.3628 4.4823 4.5316 4.6658 4.7371 4.8071 4.8602 5.0359 5.0838 5.2229 5.3901 5.4985 5.5946 5.6879 5.8514 6.0210 6.1064 6.1253 6.2214 6.2937 6.3972 6.4612 6.5423 6.7263 6.7935 6.8777 7.0013 7.0706 7.1751 7.2341 7.3167 7.4168 7.5028 7.6110 7.6326 7.7780 7.8013 7.9449 7.9844 8.1089 8.1178 8.1755 8.2089 8.2828 8.4618 8.5285 8.5636 8.5832 8.6847 8.7932 8.8734 8.9028 8.9410 8.9915 9.0815 9.2113 9.3222 9.3704 9.4711 9.5547 9.6535 9.7199 9.8852 9.9458 9.9985 10.1356 10.1793 10.2198 10.2757 10.3725 10.4436 10.6593 10.7656 10.8135 10.9592 11.0621 11.0934 11.2844 11.4718 11.5648 11.5722 11.6085 11.6582 11.7421 11.7592 11.8888 12.0239 12.1331 12.3444 12.4096 12.5084 12.5224 12.6800 12.7319 12.8743 12.9409 13.0465 13.0699 13.1128 13.1555 13.3166 13.3581 13.5501 13.6617 13.6731 13.7994 13.9048 13.9329 14.0261 14.1203 14.1668 14.1827 14.2599 14.4364 14.5140 14.5595 14.6830 14.7519 14.8724 14.9907 15.1069 15.1740 15.2534 15.3486 15.3710 15.4896 15.5754 15.6700 15.7242 15.8709 15.9607 16.0007 16.0811 16.1371 16.1817 16.3571 16.3703 16.4737 16.5663 16.5840 16.7022 16.7745 16.9500 17.0710 17.1753 17.2678 17.3305 17.5818 17.7671 17.7882 17.9356 18.0612 18.1444 18.2553 18.5350 18.5514 18.7558 18.7882 19.1786 19.2099 19.3135 19.4730 19.5831 19.7826 19.8979 19.9265 20.0412 20.1624 20.2211 20.3188 20.4557 20.5092 20.6642 20.7485 20.8391 21.0824 21.2252 21.3945 21.4434 21.5351 21.6504 21.7317 21.9062 22.0445 22.1070 22.2767 22.5185 22.7164 22.7808 22.9423 23.0094 23.2324 23.3232 23.4837 23.5658 23.6943 23.7716 23.8657 23.9149 24.1739 24.3568 24.5008 24.5808 24.6600 24.7968 24.9363 24.9963 25.0453 25.1604 25.3831 25.5107 25.7097 25.7616 25.9018 26.0996 26.2216 26.4264 26.7023 26.8059 27.0349 27.1410 27.1791 27.3293 27.4916 27.5437 27.6573 27.8458 27.8648 28.0143 28.2382 28.4213 28.6210 28.7710 28.8572 28.9328 29.0809 29.2000 29.2459 29.3682 29.5558 29.6969 29.8765 29.9460 30.0078 30.2153 30.2432 30.3139 30.4524 30.5752 30.6310 30.8535 31.1027 31.1648 31.3427 31.4327 31.7081 31.7983 31.9645 32.1111 32.1529 32.2978 32.5002 32.6536 32.7375 32.8765 32.9270 33.0898 33.2182 33.3797 33.4600 33.6365 33.6979 33.8431 33.9769 34.0099 34.1603 34.3577 34.4036 34.6361 34.7777 34.9467 35.0755 35.1152 35.2934 35.3573 35.6471 35.7331 35.8245 35.9624 36.1880 36.3015 36.4515 36.5742 36.6662 36.7744 36.7975 37.0269 37.1991 37.3250 37.4139 37.5145 37.5326 37.7383 37.8524 37.9978 38.0044 38.1165 38.2275 38.2874 38.3589 38.4426 38.5274 38.6195 38.6966 38.7347 38.8220 38.8976 39.0014 39.0615 39.1585 39.2476 39.3775 39.5292 39.5794 39.6919 39.8062 39.9074 40.0179 40.1309 40.2458 40.3340 40.3963 40.4510 40.6143 40.6993 40.8543 40.8887 40.9925 41.2873 41.3392 41.4368 41.5047 41.6150 41.6611 41.8683 42.0192 42.0695 42.2247 42.2604 42.3639 42.4527 42.6739 42.7458 42.8595 42.9798 43.0665 43.2163 43.3673 43.5537 43.5591 43.6075 43.6788 43.7998 43.9643 44.0785 44.1256 44.2697 44.3004 44.4510 44.5760 44.6168 44.7323 44.7972 44.8670 44.8941 44.9890 45.1357 45.2812 45.3816 45.5160 45.6063 45.7001 45.7393 45.7608 45.9079 46.0141 46.0344 46.2289 46.2402 46.4310 46.5066 46.6931 46.7747 46.9142 46.9450 47.0269 47.1047 47.1214 47.2500 47.3794 47.4673 47.6541 47.7688 47.8147 47.9047 48.0350 48.1780 48.2332 48.4369 48.5012 48.5756 48.7496 48.7897 48.9434 48.9952 49.3139 49.4275 49.6023 49.7153 49.8185 49.9958 50.1326 50.2447 50.5645 50.8447 50.9817 51.0795 51.2757 51.2945 51.6216 51.7430 51.7702 51.9235 52.1496 52.3324 52.4977 52.5774 52.8070 52.8379 52.9675 53.0058 53.2270 53.3954 53.5067 53.6132 53.9390 54.3898 54.7100 54.7977 54.8783 54.9368 54.9928 55.0542 55.3500 55.4943 55.6439 55.7351 55.8433 56.1277 56.4001 56.4332 56.5619 56.7281 56.8088 57.1131 57.3225 57.5966 57.7525 57.8729 58.0361 58.3388 58.3964 58.6242 58.8767 59.1186 59.3353 59.4852 59.8772 59.9277 60.3166 60.4217 60.8141 60.8725 60.9950 61.2639 61.4547 62.1512 62.3758 62.6834 62.9517 63.2279 63.3679 63.7037 63.7843 63.9027 64.0905 64.4831 64.5672 64.7682 64.8088 64.9812 65.3382 65.4345 65.7248 65.8000 66.2475 66.4125 66.4748 67.1642 67.2142 67.5236 67.6545 67.7346 67.9391 68.0657 68.3856 68.5060 69.1006 69.3044 69.3558 69.6800 69.7861 69.9534 70.1590 71.3656 71.4474 71.6168 71.8527 72.0208 72.2662 72.6131 72.8688 72.9955 73.1177 73.3253 73.5870 73.8134 73.8883 74.1149 74.1802 74.3758 74.6141 74.9426 74.9693 75.1545 75.3749 75.7031 75.7760 75.8692 76.2299 76.3245 76.5691 76.6501 76.7672 77.0626 77.1717 77.2533 77.5914 77.6276 77.9139 77.9379 78.1319 78.2469 78.3238 78.5552 78.6409 78.8717 78.9296 79.1367 79.2038 79.4715 79.4807 79.5907 79.6317 79.7607 80.0002 80.0265 80.2240 80.3985 80.5714 80.6979 80.9795 81.1292 81.3345 81.5196 81.6586 81.8570 81.9433 81.9732 82.1498 82.2863 82.3126 82.4577 82.6251 82.7059 82.9425 83.1153 83.2307 83.5053 83.7407 83.9432 84.0555 84.1544 84.3323 84.3799 84.5578 84.6312 84.7338 84.7865 85.0439 85.2247 85.3394 85.3808 85.5027 85.5372 85.6290 85.6939 85.8375 85.9677 85.9939 86.0968 86.1846 86.4340 86.5041 86.6491 87.0946 87.1333 87.2020 87.3788 87.6400 87.7819 87.9715 88.1221 88.2450 88.2840 88.5100 88.7013 88.7540 88.7604 89.0184 89.0257 89.1812 89.2991 89.5030 89.6181 89.6689 89.6822 89.7607 89.9567 90.0561 90.2041 90.3973 90.4725 90.7035 90.9408 91.0215 91.2009 91.3711 91.5604 91.7074 91.8620 91.9573 92.0969 92.3187 92.4063 92.4568 92.5840 92.7676 92.8752 92.9649 93.0757 93.2053 93.2935 93.3896 93.4381 93.5857 93.6183 93.8033 93.9226 93.9766 94.2019 94.2229 94.3553 94.6651 94.6785 94.8438 94.8967 95.0357 95.3304 95.4109 95.5352 95.7045 95.8662 95.9581 96.1724 96.2526 96.3601 96.4144 96.6231 96.7719 96.8842 97.0754 97.1736 97.3020 97.4926 97.5795 97.7181 97.8359 97.9066 98.0696 98.1855 98.3080 98.3966 98.3987 98.5944 98.7054 98.8694 99.1511 99.2223 99.4458 99.5771 99.6566 99.8597 100.0386 100.1280 100.3320 100.6485 100.7804 100.9415 101.1427 101.6227 101.7602 102.0431 102.2900 102.4724 102.7113 102.8433 103.0242 103.1823 103.3248 103.4494 103.7530 103.8427 104.2132 104.3633 104.5232 104.7287 104.9256 105.1515 105.2018 105.3438 105.4349 105.5393 105.5998 105.7301 105.7846 105.8676 106.0126 106.0844 106.3784 106.4794 106.6297 106.6940 106.8808 107.0046 107.3296 107.4670 107.5353 107.6652 107.7777 108.0527 108.0925 108.2160 108.3925 108.8232 108.8760 109.2694 109.3598 109.5263 109.6553 109.8446 109.8959 110.0791 110.2643 110.3603 110.4751 110.7197 110.8670 111.0120 111.0822 111.2607 111.4114 111.5207 111.6967 111.9401 112.3259 112.4748 112.5857 112.7775 112.8540 112.9198 113.0777 113.1906 113.3692 113.3883 113.6320 113.6624 113.8354 113.9424 114.0273 114.2728 114.3051 114.4596 114.6839 114.8292 114.9406 115.0569 115.1831 115.3344 115.4979 115.6750 115.7595 115.8211 115.9146 116.0997 116.1959 116.4423 116.5696 116.6053 116.7085 116.9228 117.1254 117.2351 117.3609 117.4081 117.6185 117.7084 117.7943 117.8583 117.9855 118.1278 118.2760 118.3061 118.4808 118.5046 118.6004 118.7757 118.8336 119.2120 119.2527 119.4154 119.4881 119.6413 119.7756 120.0018 120.0937 120.3312 120.3953 120.4914 120.6701 120.7216 120.8513 120.8928 121.2168 121.3717 121.4685 121.7842 121.8198 122.0270 122.1423 122.6076 122.8526 123.0193 123.1141 123.4101 123.7260 123.9622 124.1777 124.4791 124.7949 124.8171 125.0253 125.6295 125.7411 125.9854 126.1705 126.3885 126.5151 126.8617 127.0125 127.4680 127.6603 127.8606 128.0789 128.3027 128.7326 128.9845 129.1102 129.1906 129.4529 129.5053 129.5703 129.7337 129.9316 130.1902 130.2854 130.4014 130.6354 130.7536 130.8410 131.0207 131.3136 131.3861 131.5692 131.9523 132.1329 132.1825 132.3336 132.4843 132.6343 132.8295 133.0944 133.1966 133.6194 134.0558 134.1833 134.4664 134.7106 134.8740 135.0074 135.4563 135.5324 135.7646 136.1056 136.3794 136.5433 137.0758 137.0958 138.0722 138.1086 138.2392 138.5105 138.8028 139.0718 139.2558 139.4571 139.5997 139.6684 140.4523 140.6028 141.1276 141.3491 141.7882 141.9758 142.2655 142.9570 143.0230 143.3310 143.7306 144.0141 144.2386 144.2875 144.3991 144.6270 144.7238 145.0324 145.5130 145.7256 145.8805 146.0943 146.3694 146.5282 146.8695 147.2150 147.3412 147.5489 147.7872 148.1315 148.2584 148.5208 148.6650 148.9977 149.4524 149.8700 150.0260 150.0379 150.2865 150.7174 150.9878 151.1636 151.7143 152.2412 152.4043 152.4365 152.8742 153.2803 154.0179 154.6326 154.8209 154.9162 155.6566 155.7780 155.8866 156.4744 156.6108 157.0449 157.2427 157.4402 157.8754 158.0620 158.9063 159.4277 159.4950 159.7509 159.8065 160.3108 160.7304 160.9361 161.5088 162.0709 162.2282 162.5759 164.0645 164.6367 165.5638 166.8351 167.8941 169.2603 170.3217 171.9800 172.3067 172.8927 173.0820 174.0781 175.5964 177.6802 177.9381 179.0810 180.9205 182.5461 184.9669 186.5060 187.0354 187.3190 189.0982 189.6828 192.0225 192.3944 193.3131 195.5341 196.3199 199.1059 202.0534 205.0417 206.6274 207.0000 209.7782 211.2856 211.7270 212.7950 605.1001 617.9947 621.1089 625.5954 627.2538 631.1133 631.4677 631.8785 632.5874 633.6641 634.3201 635.1581 636.6312 636.7237 637.5324 639.8063 642.3413 643.1042 648.0634 650.8291 657.3038 658.0160 876.2017 1200.6553 1212.9629 1214.9003 -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 -0.080904 -0.011742 -0.011948 -0.001427 -0.273424 -0.423612 -0.324335 -0.086475 0.097649 -0.089373 -0.145835 -0.155561 -0.261782 -0.260309 0.372864 0.035230 0.408612 0.040257 -0.226653 -0.237069 -0.238931 0.269529 -0.135996 -0.175797 0.272552 -0.239356 -0.189450 -0.125485 -0.144227 -0.178314 0.117043 0.119145 0.167052 0.092316 0.108505 0.098638 0.101526 0.099253 0.096576 0.141085 0.133782 0.147807 0.160236 0.157728 0.146395 0.159223 0.157893 0.158904 0.158203 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 35.0809 35.0117 35.0119 35.0014 8.2734 8.4236 8.3243 7.0865 5.9024 6.0894 6.1458 6.1556 6.2618 6.2603 5.6271 5.9648 5.5914 5.9597 6.2267 6.2371 6.2389 5.7305 6.1360 6.1758 5.7274 6.2394 6.1894 6.1255 6.1442 6.1783 0.8830 0.8809 0.8329 0.9077 0.8915 0.9014 0.8985 0.9007 0.9034 0.8589 0.8662 0.8522 0.8398 0.8423 0.8536 0.8408 0.8421 0.8411 0.8418 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 -0.0809 -0.0117 -0.0119 -0.0014 -0.2734 -0.4236 -0.3243 -0.0865 0.0976 -0.0894 -0.1458 -0.1556 -0.2618 -0.2603 0.3729 0.0352 0.4086 0.0403 -0.2267 -0.2371 -0.2389 0.2695 -0.1360 -0.1758 0.2726 -0.2394 -0.1894 -0.1255 -0.1442 -0.1783 0.1170 0.1191 0.1671 0.0923 0.1085 0.0986 0.1015 0.0993 0.0966 0.1411 0.1338 0.1478 0.1602 0.1577 0.1464 0.1592 0.1579 0.1589 0.1582 1.1831 1.2226 1.2265 1.2302 2.1247 2.0908 2.0802 3.1127 3.8722 3.7468 3.8639 4.0639 3.8985 3.8984 4.1944 4.3534 3.7136 3.6077 4.0776 4.0861 3.9640 3.7670 3.9146 3.9116 3.6929 4.0085 3.9181 3.8860 3.8906 3.9007 1.0456 1.0240 0.9945 1.0039 1.0028 1.0060 1.0037 1.0018 1.0168 1.0177 1.0189 1.0129 0.9907 0.9958 1.0075 0.9956 0.9892 0.9904 0.9903 1.1831 1.2226 1.2265 1.2302 2.1247 2.0908 2.0802 3.1127 3.8722 3.7468 3.8639 4.0639 3.8985 3.8984 4.1944 4.3534 3.7136 3.6077 4.0776 4.0861 3.9640 3.7670 3.9146 3.9116 3.6929 4.0085 3.9181 3.8860 3.8906 3.9007 1.0456 1.0240 0.9945 1.0039 1.0028 1.0060 1.0037 1.0018 1.0168 1.0177 1.0189 1.0129 0.9907 0.9958 1.0075 0.9956 0.9892 0.9904 0.9903 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0505 1.0947 1.0869 1.1202 1.1483 0.8571 1.9477 0.9688 0.9176 3.0573 0.9605 0.8567 0.9491 0.9464 0.9430 0.8928 0.9649 1.0003 1.0164 0.9802 0.9952 0.9863 0.9866 0.9940 0.9869 0.9933 0.9848 0.8874 0.9350 0.9856 1.4235 1.3130 1.4087 0.9716 1.4482 0.9981 1.3560 1.4133 0.9772 0.9647 1.3912 1.3552 1.4279 0.9831 1.4201 0.9705 1.4073 0.9780 1.4102 0.9764 0.9810 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 -0.029121968 -11427.174788085109 -145.91569 146.01910 0.10341 102.68232 -102.31836 0.36396 -96.97285 94.92357 -2.04928 2.08392 5.29690