Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl Cl O 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 C C C C H H H H H H H H H H H H H H H H H H H H H 1 1 2 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 461.18849999999964 AuxInfo=1/0/N:27,23,33,31,32,25,22,29,30,26,13,14,15,16,21,20,10,19,11,18,28,24,17,12,8,9,1,2,7,4,5,6,3/E:(4,5)(8,9)(11,12)(13,14)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.3,19.3,20.3,21.3,22.3,24.3,29.1,30.1/rA:54nClClOO1OON1CCCC3C3C3C3C3C3CC3C3C2C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2s8;s8s9;s8;s3s4s8;s11;s11;s13;s14;s3;s5s15s16;s17;s7s17;s19;s19;s5;s6s21;s22;s24s25;s23;s6;s28;s28;s29;s30;s31s32;s10;s10;s13;s14;s15;s16;s17;s21;s22;s23;s23;s25;s26;s27;s27;s27;s29;s30;s31;s32;s33;/rC:-3.5405,-2.8648,.389;-4.7967,-.3171,-.2248;-2.0433,1.1629,.3141;-1.9883,1.3619,-1.9135;2.7144,-3.1888,.7293;2.9266,1.9871,.7122;-2.7259,3.0713,2.9117;-2.1306,-.8176,-.9037;-3.4707,-1.4122,-.5742;-2.9657,-1.4774,-1.9658;-.8639,-1.4541,-.4308;-2.0576,.6822,-.9301;.0034,-2.0452,-1.3459;-.5032,-1.4426,.9112;1.1901,-2.6191,-.9334;.6926,-2.0014,1.3388;-1.9332,2.5678,.4734;1.5485,-2.6017,.4156;-.5216,3.077,.2848;-2.3833,2.8296,1.8424;.5661,2.2653,.5725;-.3301,4.387,-.1358;3.1739,-3.1511,2.0745;1.8456,2.7753,.4161;.9561,4.8879,-.2619;2.0535,4.0818,.0048;4.4943,-3.8774,2.1366;3.3141,1.0312,-.183;2.8117,.9433,-1.4756;4.2841,.1367,.2588;3.2931,-.0463,-2.3236;4.754,-.8418,-.6019;4.2619,-.9415,-1.8975;-2.6391,-2.4412,-2.3354;-3.4497,-.8542,-2.7077;-.2511,-2.0643,-2.3984;-1.1572,-.9989,1.6506;1.8497,-3.0838,-1.6552;.9312,-1.9687,2.3929;-2.6159,3.0944,-.2026;.4389,1.2447,.9136;-1.1828,5.0153,-.3615;3.289,-2.1129,2.4043;2.4465,-3.6315,2.7374;1.1071,5.9092,-.5852;3.0607,4.4632,-.1058;5.2439,-3.4067,1.4995;4.392,-4.9213,1.8379;4.8685,-3.8596,3.1602;2.0591,1.6318,-1.8369;4.6718,.2171,1.2668;2.898,-.1108,-3.3294;5.5116,-1.5324,-.2543;4.6294,-1.7095,-2.5651; 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 1852 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 250 Dim 1339 ENuc 3804.9806669284 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 5.227e-06 Time for diagonalization 0.380 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.329 sec Total time needed 0.716 sec 17 17 8 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 461.18849999999964 AuxInfo=1/0/N:27,23,33,31,32,25,22,29,30,26,13,14,15,16,21,20,10,19,11,18,28,24,17,12,8,9,1,2,7,4,5,6,3/E:(4,5)(8,9)(11,12)(13,14)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.3,19.3,20.3,21.3,22.3,24.3,29.1,30.1/rA:54nClClOO1OON1CCCC3C3C3C3C3C3CC3C3C2C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2s8;s8s9;s8;s3s4s8;s11;s11;s13;s14;s3;s5s15s16;s17;s7s17;s19;s19;s5;s6s21;s22;s24s25;s23;s6;s28;s28;s29;s30;s31s32;s10;s10;s13;s14;s15;s16;s17;s21;s22;s23;s23;s25;s26;s27;s27;s27;s29;s30;s31;s32;s33;/rC:-3.5405,-2.8648,.389;-4.7967,-.3171,-.2248;-2.0433,1.1629,.3141;-1.9883,1.3619,-1.9135;2.7144,-3.1888,.7293;2.9266,1.9871,.7122;-2.7259,3.0713,2.9117;-2.1306,-.8176,-.9037;-3.4707,-1.4122,-.5742;-2.9657,-1.4774,-1.9658;-.8639,-1.4541,-.4308;-2.0576,.6822,-.9301;.0034,-2.0452,-1.3459;-.5032,-1.4426,.9112;1.1901,-2.6191,-.9334;.6926,-2.0014,1.3388;-1.9332,2.5677,.4734;1.5485,-2.6017,.4156;-.5216,3.077,.2848;-2.3833,2.8296,1.8424;.5661,2.2653,.5725;-.3301,4.387,-.1358;3.1739,-3.1511,2.0745;1.8456,2.7753,.4161;.9561,4.8879,-.2619;2.0535,4.0818,.0048;4.4943,-3.8774,2.1366;3.3141,1.0312,-.183;2.8117,.9433,-1.4756;4.2841,.1367,.2588;3.2931,-.0463,-2.3236;4.754,-.8418,-.6019;4.2619,-.9415,-1.8975;-2.6391,-2.4412,-2.3354;-3.4497,-.8542,-2.7077;-.2511,-2.0643,-2.3984;-1.1572,-.9989,1.6506;1.8497,-3.0838,-1.6552;.9312,-1.9687,2.3929;-2.6159,3.0944,-.2026;.4389,1.2447,.9136;-1.1828,5.0153,-.3615;3.289,-2.1129,2.4043;2.4465,-3.6315,2.7374;1.1071,5.9092,-.5852;3.0607,4.4632,-.1058;5.2439,-3.4067,1.4995;4.392,-4.9213,1.8379;4.8685,-3.8596,3.1602;2.0591,1.6318,-1.8369;4.6718,.2171,1.2668;2.898,-.1108,-3.3294;5.5116,-1.5324,-.2543;4.6294,-1.7095,-2.5651; 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" 461.18849999999964 AuxInfo=1/0/N:27,23,33,31,32,25,22,29,30,26,13,14,15,16,21,20,10,19,11,18,28,24,17,12,8,9,1,2,7,4,5,6,3/E:(4,5)(8,9)(11,12)(13,14)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.3,19.3,20.3,21.3,22.3,24.3,29.1,30.1/rA:54nClClOO1OON1CCCC3C3C3C3C3C3CC3C3C2C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2s8;s8s9;s8;s3s4s8;s11;s11;s13;s14;s3;s5s15s16;s17;s7s17;s19;s19;s5;s6s21;s22;s24s25;s23;s6;s28;s28;s29;s30;s31s32;s10;s10;s13;s14;s15;s16;s17;s21;s22;s23;s23;s25;s26;s27;s27;s27;s29;s30;s31;s32;s33;/rC:-3.5405,-2.8648,.389;-4.7967,-.3171,-.2248;-2.0433,1.1629,.3141;-1.9883,1.3619,-1.9135;2.7144,-3.1888,.7293;2.9266,1.9871,.7122;-2.7259,3.0713,2.9117;-2.1306,-.8176,-.9037;-3.4707,-1.4122,-.5742;-2.9657,-1.4774,-1.9658;-.8639,-1.4541,-.4308;-2.0576,.6822,-.9301;.0034,-2.0452,-1.3459;-.5032,-1.4426,.9112;1.1901,-2.6191,-.9334;.6926,-2.0014,1.3388;-1.9332,2.5678,.4734;1.5485,-2.6017,.4156;-.5216,3.077,.2848;-2.3833,2.8296,1.8424;.5661,2.2653,.5725;-.3301,4.387,-.1358;3.1739,-3.1511,2.0745;1.8456,2.7753,.4161;.9561,4.8879,-.2619;2.0535,4.0818,.0048;4.4943,-3.8774,2.1366;3.3141,1.0312,-.183;2.8117,.9433,-1.4756;4.2841,.1367,.2588;3.2931,-.0463,-2.3236;4.754,-.8418,-.6019;4.2619,-.9415,-1.8975;-2.6391,-2.4412,-2.3354;-3.4497,-.8542,-2.7077;-.2511,-2.0643,-2.3984;-1.1572,-.9989,1.6506;1.8497,-3.0838,-1.6552;.9312,-1.9687,2.3929;-2.6159,3.0944,-.2026;.4389,1.2447,.9136;-1.1828,5.0153,-.3615;3.289,-2.1129,2.4043;2.4465,-3.6315,2.7374;1.1071,5.9092,-.5852;3.0607,4.4632,-.1058;5.2439,-3.4067,1.4995;4.392,-4.9213,1.8379;4.8685,-3.8596,3.1602;2.0591,1.6318,-1.8369;4.6718,.2171,1.2668;2.898,-.1108,-3.3294;5.5116,-1.5324,-.2543;4.6294,-1.7095,-2.5651; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 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 3115 GEPOL Volume 3321.9136 GEPOL Surface-area 1805.1730 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -2279.55967923 3804.98066693 -6084.54034616 -10692.53275641 4607.99241025 -0.03743552 -4551.99863182 2272.43895259 2.00313352 124.999945986652 124.999945986652 249.999891973303 -173.459720231898 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 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.5681 -2765.5279 -525.4731 -524.6195 -524.2548 -523.7687 -392.9723 -284.0456 -283.4381 -282.9891 -281.6361 -281.6137 -281.5354 -281.3081 -281.2372 -280.9684 -280.6440 -280.4160 -280.1641 -280.0782 -280.0466 -280.0188 -279.9724 -279.9292 -279.9106 -279.7964 -279.7909 -279.7235 -279.7031 -279.6748 -279.6617 -279.5464 -279.2386 -260.8410 -260.7993 -199.6868 -199.6463 -199.4355 -199.4255 -199.3907 -199.3855 -34.4995 -32.9935 -32.4788 -31.9456 -29.3003 -28.5067 -27.2731 -26.9257 -26.6343 -26.1564 -25.9265 -25.4556 -24.4630 -24.2001 -23.7357 -23.6826 -23.6227 -23.2292 -23.0386 -21.6313 -20.6732 -20.5385 -20.1593 -19.8593 -19.6713 -19.4080 -19.1193 -18.9764 -18.7399 -18.1294 -17.9378 -17.7343 -17.2742 -17.0823 -16.8638 -16.5417 -16.2575 -16.0737 -16.0397 -15.9922 -15.9155 -15.8413 -15.2842 -15.0760 -14.8591 -14.7409 -14.6184 -14.3149 -14.2782 -14.2573 -14.0551 -13.8829 -13.8000 -13.7404 -13.7044 -13.5830 -13.4815 -13.1915 -13.1066 -12.9271 -12.8003 -12.7948 -12.6215 -12.5672 -12.4511 -12.4415 -12.3777 -12.3315 -12.0050 -11.7864 -11.6741 -11.6068 -11.5155 -11.3670 -11.1717 -11.0876 -10.9494 -10.2700 -9.7354 -9.5917 -9.4019 -9.2962 -8.6063 -8.4352 0.9164 1.1257 1.3667 1.5397 1.6820 1.9989 2.0828 2.3412 2.5158 2.8551 3.0560 3.1914 3.3865 3.6433 3.8270 3.8928 4.1171 4.2160 4.3844 4.4212 4.5175 4.5500 4.8662 4.9657 5.1193 5.1910 5.2914 5.3648 5.4350 5.5338 5.5664 5.7269 5.8461 5.9448 5.9873 6.0996 6.2027 6.2932 6.4262 6.5162 6.7454 6.7743 6.8181 6.9320 7.0197 7.1739 7.2489 7.3310 7.4091 7.4959 7.6360 7.7374 7.8050 7.9165 8.0195 8.1418 8.2018 8.2905 8.3135 8.4066 8.4492 8.4719 8.5881 8.6525 8.8068 8.9367 9.0342 9.1411 9.1694 9.2920 9.3484 9.4375 9.5825 9.6514 9.8085 9.8359 9.9227 10.0274 10.0824 10.1215 10.1615 10.2842 10.3940 10.5385 10.6283 10.7170 10.8083 10.8807 10.9880 11.0790 11.1729 11.2952 11.3678 11.4163 11.4928 11.5980 11.6658 11.7333 11.8020 11.8769 11.9485 12.0057 12.1296 12.2603 12.2996 12.3759 12.4002 12.5724 12.6563 12.7362 12.9026 12.9574 13.0650 13.1594 13.2536 13.3379 13.4212 13.4553 13.4639 13.5482 13.6654 13.7228 13.8231 13.8918 13.9562 14.1085 14.1616 14.2215 14.2557 14.3000 14.4394 14.5452 14.5875 14.6133 14.6771 14.7112 14.7784 15.0078 15.0332 15.0587 15.1527 15.1856 15.2340 15.3641 15.4483 15.4504 15.6083 15.7247 15.8124 15.9408 16.0045 16.0692 16.1559 16.2559 16.2820 16.3746 16.4487 16.7316 16.7703 16.8135 16.8934 17.0464 17.1596 17.2279 17.2902 17.3884 17.5380 17.6350 17.6700 17.8837 17.9667 18.0788 18.1924 18.4264 18.5436 18.6274 18.7977 18.9119 19.1184 19.2035 19.2736 19.2963 19.6712 19.6849 19.7850 19.8788 19.9505 20.0902 20.1367 20.2580 20.2824 20.4779 20.5545 20.7524 20.8155 20.9085 21.0130 21.0364 21.0994 21.2586 21.3382 21.5098 21.5485 21.6633 21.7643 21.9525 21.9766 22.0922 22.1819 22.2539 22.3631 22.4292 22.5804 22.6397 22.6842 22.7478 22.8184 23.0289 23.1586 23.1711 23.3384 23.5369 23.5742 23.8197 24.0201 24.0795 24.2496 24.3431 24.4323 24.4555 24.5945 24.6586 24.8850 24.9909 25.0972 25.2337 25.2678 25.5646 25.5916 25.7767 25.8092 25.9404 26.0420 26.0862 26.2679 26.3607 26.4142 26.6065 26.6572 26.8139 26.9612 27.1635 27.1964 27.2692 27.4347 27.6012 27.6698 27.8841 27.9279 28.0621 28.1362 28.3147 28.4145 28.6068 29.0343 29.0439 29.0765 29.2087 29.4027 29.5343 29.7642 29.8135 29.9387 30.0545 30.1134 30.2238 30.2722 30.5146 30.6023 30.7046 30.8118 30.9311 31.0850 31.1211 31.3735 31.5327 31.5820 31.6707 31.8619 31.9632 32.0178 32.1318 32.2570 32.3156 32.3314 32.4731 32.6695 32.8431 32.9597 33.0151 33.1687 33.2182 33.3300 33.3738 33.4130 33.6116 33.6186 33.7730 33.8933 33.9335 34.0936 34.1177 34.4290 34.4584 34.6069 34.6920 34.8039 34.9600 35.0353 35.2114 35.3509 35.4803 35.5297 35.6011 35.8492 35.9406 36.0717 36.0908 36.3441 36.4479 36.5758 36.6072 36.7665 36.8456 37.2538 37.2869 37.3578 37.4437 37.5344 37.6800 37.8702 38.0580 38.1252 38.2178 38.3274 38.4560 38.5062 38.6388 38.7537 38.8440 38.9717 39.1383 39.2295 39.4221 39.4388 39.4969 39.6122 39.6932 39.8435 40.0102 40.0688 40.2491 40.3404 40.4084 40.4809 40.8228 40.8781 41.0173 41.0850 41.2040 41.2854 41.3923 41.4814 41.6313 41.7665 41.9604 42.1074 42.1898 42.2184 42.5332 42.6363 42.6818 42.7837 42.8169 42.9641 43.1905 43.3650 43.4821 43.5160 43.7126 43.7557 43.9017 44.1200 44.2479 44.2947 44.3719 44.4788 44.5440 44.5920 44.7217 44.9893 45.0835 45.2853 45.3753 45.5597 45.6441 45.8676 46.0192 46.1953 46.2385 46.5319 46.5778 46.6997 46.7332 46.9727 47.0507 47.0872 47.4212 47.4576 47.6383 47.6776 47.7531 48.0711 48.2496 48.3237 48.3921 48.4639 48.7197 48.9029 49.0369 49.1415 49.2569 49.4596 49.6301 49.6962 49.8380 49.9931 50.1875 50.2046 50.2831 50.4241 50.6110 50.7093 50.9447 51.1927 51.3238 51.4886 51.5806 51.7902 51.9193 52.0316 52.1365 52.2421 52.4860 52.5427 52.8153 52.8561 52.9406 53.1127 53.2561 53.3679 53.6024 53.8061 53.9470 54.0254 54.2215 54.3950 54.6304 54.8328 55.0015 55.1783 55.2480 55.5498 55.8430 55.9532 56.0051 56.1200 56.3896 56.6631 56.8456 56.9075 56.9500 57.0942 57.2583 57.3384 57.5273 57.6342 57.7578 57.8253 57.9001 58.0002 58.2650 58.4027 58.5171 58.5802 58.7932 58.8861 59.0134 59.3253 59.4269 59.5114 59.7016 59.8679 59.9693 60.1482 60.2330 60.4790 60.6273 60.8800 61.0241 61.0428 61.1209 61.4916 61.6507 61.9731 62.0599 62.1684 62.4091 62.5654 62.8026 62.9624 63.1298 63.2450 63.4605 63.5919 63.7095 63.7984 63.9410 64.2431 64.3132 64.4576 64.6106 64.7646 64.9589 65.1407 65.2938 65.4083 65.5619 65.6506 65.8641 66.1820 66.2101 66.4134 66.6039 66.8605 66.9099 67.2726 67.3100 67.5283 67.6814 67.7441 67.8994 68.0184 68.1678 68.2778 68.4647 68.5315 68.8104 68.9081 69.1681 69.2371 69.3702 69.5071 69.7474 70.0552 70.2753 70.4711 70.6137 70.7231 70.8280 71.2756 71.8857 72.1098 72.2499 72.3565 72.4833 72.5892 72.7742 72.9713 73.4988 73.7225 74.0248 74.2230 74.2475 74.4227 74.7664 74.9335 75.0703 75.2638 75.4225 75.4737 75.6499 75.8596 76.0258 76.0755 76.2555 76.3921 76.5312 76.6727 76.9872 77.1252 77.4016 77.5602 77.5985 77.6958 77.7998 78.0848 78.2274 78.2868 78.3577 78.4842 78.5970 78.7389 78.8921 78.9390 79.0985 79.1981 79.3375 79.5014 79.5676 79.6514 79.7129 79.8019 80.0822 80.2041 80.3000 80.4389 80.5773 80.7160 80.8198 80.8691 81.0709 81.2474 81.2918 81.4832 81.6249 81.8021 81.8481 81.9638 82.0863 82.2358 82.3463 82.4486 82.7004 82.8305 82.9233 83.1582 83.2670 83.3180 83.4664 83.7897 83.8534 83.9188 83.9883 84.0435 84.1477 84.3607 84.5048 84.6534 84.6670 84.7691 84.8418 85.0123 85.1033 85.2427 85.3295 85.4566 85.5855 85.6213 85.7645 85.8447 85.9651 86.0285 86.1654 86.1950 86.2839 86.4032 86.5051 86.5673 86.6823 86.8103 86.8694 86.9775 87.0338 87.2321 87.4041 87.4966 87.5767 87.7746 87.7882 87.8821 87.9710 88.1542 88.2027 88.4082 88.5294 88.6558 88.6887 88.8608 88.8803 88.9593 89.1332 89.3091 89.3887 89.5222 89.6685 89.7740 89.8131 89.9159 90.0561 90.1470 90.1961 90.3750 90.4718 90.7034 90.7279 90.9333 90.9982 91.0542 91.2235 91.2704 91.3414 91.4346 91.5643 91.7594 91.8659 91.9738 92.0869 92.2106 92.3229 92.4317 92.5684 92.6779 92.7394 92.8644 92.8813 93.2216 93.2804 93.3141 93.3991 93.4596 93.5669 93.6082 93.7036 93.7495 93.9453 94.0328 94.1449 94.2976 94.3156 94.5326 94.8146 94.9077 94.9711 95.0581 95.1549 95.3521 95.3724 95.4807 95.5437 95.6187 95.6949 95.8628 95.9690 96.0669 96.1629 96.2542 96.3221 96.6064 96.7524 96.9179 97.0443 97.2006 97.2422 97.4585 97.5226 97.6052 97.8123 97.9650 98.0765 98.1927 98.2684 98.3099 98.4968 98.5472 98.8796 98.9525 99.0213 99.3237 99.4277 99.6338 99.7442 99.9289 100.0968 100.1418 100.3161 100.3565 100.5285 100.7922 100.8945 100.9814 101.1218 101.2404 101.4716 101.6685 101.7680 101.9737 102.1307 102.2274 102.4223 102.5844 102.7287 102.8595 103.0290 103.1647 103.3054 103.5068 103.8212 103.9520 104.0347 104.2769 104.3454 104.4555 104.6403 104.8131 104.9254 105.0477 105.1300 105.3796 105.4677 105.5785 105.6419 105.6845 105.9778 106.0620 106.1365 106.3835 106.4418 106.5066 106.6848 106.7991 106.8312 107.0196 107.1080 107.2365 107.4231 107.5292 107.5771 107.6734 107.7759 107.8887 108.0359 108.2073 108.3295 108.4593 108.6350 108.8285 108.9099 109.0214 109.1533 109.2272 109.6274 109.6770 109.8057 110.0700 110.1400 110.2646 110.3604 110.4399 110.5639 110.7274 110.9325 111.1721 111.2737 111.3372 111.5106 111.6159 111.7069 111.8330 111.9231 112.0184 112.1178 112.3781 112.6781 112.8541 113.0257 113.2688 113.4645 113.6883 113.7793 113.7975 113.9970 114.1161 114.2370 114.3950 114.4774 114.6087 114.7948 114.8648 114.8955 115.0397 115.2071 115.3817 115.4897 115.6877 115.8555 116.0610 116.4182 116.5239 116.7273 116.8428 116.9657 117.1735 117.4732 117.6577 117.7184 117.7824 117.9649 118.0777 118.1706 118.2487 118.4423 118.4718 118.5550 118.6186 118.6479 118.8673 119.0122 119.0434 119.1658 119.2775 119.4412 119.5009 119.7701 119.8466 119.9773 120.1735 120.3453 120.3599 120.5298 120.6224 120.8568 120.8869 120.9918 121.2874 121.3314 121.5683 121.5830 121.7132 122.0265 122.1121 122.2432 122.5554 122.6743 122.7747 122.8839 123.0303 123.2380 123.4261 123.7199 123.9191 124.0310 124.3368 124.6546 124.9371 125.4050 125.5465 126.0628 126.1520 126.5502 126.7319 126.8126 126.8547 127.1817 127.2989 127.5392 127.7657 127.9881 128.0893 128.2503 128.4994 128.9503 129.1074 129.4367 129.6163 129.8311 130.0940 130.1620 130.2564 130.4915 130.6332 130.8794 131.1049 131.3523 131.4348 131.5260 131.6766 131.7069 131.8531 131.9164 132.1716 132.2528 132.5568 132.5700 132.8479 133.0696 133.4077 133.4775 133.8039 134.1157 134.2607 134.3559 134.5105 134.9695 135.1535 135.4177 135.4237 135.6455 135.9213 136.2127 136.4390 136.6822 136.8531 136.9960 137.0998 137.4632 137.7310 138.1709 138.3015 138.6336 138.7393 138.8980 138.9968 139.3516 139.4102 139.5289 139.8133 139.9789 140.2654 140.6800 140.8714 141.0486 141.2098 141.5557 141.7157 142.4323 142.8923 142.9922 143.3572 144.0137 144.2122 144.5252 144.5607 144.6628 144.7851 144.9456 145.2307 145.5144 145.5609 145.8620 146.3850 146.5877 147.0564 147.2059 147.5898 147.7513 148.1894 148.3458 148.4227 148.5569 148.8798 148.9288 149.0207 149.2108 149.5042 149.9058 149.9271 150.0437 150.4018 150.5456 150.6184 150.9551 151.1465 151.4555 151.9100 151.9490 152.3740 152.8304 153.3491 153.7427 154.0622 154.6972 154.9773 155.0841 155.3454 155.5177 155.9625 156.1846 156.2776 156.5698 156.7911 157.2782 157.7466 157.8525 157.8832 158.0928 158.3474 158.3887 159.2086 159.4826 159.7517 160.6955 160.8462 161.0415 161.2314 161.6144 162.3226 163.4952 163.7347 164.2546 164.6197 164.8575 165.3429 165.8737 168.0935 169.0851 169.4682 169.6810 169.8765 170.9324 172.0008 173.2610 173.7676 174.1531 174.3731 176.2212 176.5400 177.5558 178.3404 179.3683 180.0042 181.3398 182.0567 184.3718 186.5391 187.1528 187.3598 187.9547 188.4843 188.9700 190.0800 191.0262 191.3875 191.4301 192.8765 193.7411 195.6467 196.9366 197.9747 200.6774 203.6605 204.6231 206.9402 207.6068 208.4573 222.4871 222.5455 223.1010 224.0045 225.4834 225.7710 226.7111 227.0685 228.6053 229.0735 295.7799 295.9012 297.2285 298.6281 312.4390 313.4203 611.6283 621.1781 621.7865 623.8202 626.5355 631.3601 632.4452 632.5661 632.7029 633.9565 634.5007 635.1594 636.1573 636.4344 636.5792 637.2229 637.7864 638.7334 640.2916 641.7126 642.3614 645.3516 646.6959 657.6249 658.2039 658.6828 701.1393 709.8435 876.6042 1200.1851 1213.4454 1215.0378 1216.0320 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 49 50 51 52 53 Cl Cl O 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 C C C C H H H H H H H H H H H H H H H H H H H H H -0.073710 -0.085303 -0.257946 -0.385686 -0.318202 -0.327646 -0.081319 0.088004 0.141301 -0.129618 0.053646 0.315377 -0.169685 -0.297067 -0.251085 -0.140087 0.354905 0.284597 -0.009132 -0.220725 -0.131771 -0.167226 0.018145 0.149870 -0.138005 -0.150300 -0.264150 0.319354 -0.190267 -0.241255 -0.172553 -0.130863 -0.193309 0.108105 0.100252 0.143750 0.151621 0.136857 0.141829 0.150131 0.171035 0.145231 0.103027 0.113983 0.160125 0.150539 0.084222 0.089421 0.090892 0.143956 0.142052 0.157307 0.162648 0.154726 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 Cl Cl O 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 C C C C H H H H H H H H H H H H H H H H H H H H H 17.0737 17.0853 8.2579 8.3857 8.3182 8.3276 7.0813 5.9120 5.8587 6.1296 5.9464 5.6846 6.1697 6.2971 6.2511 6.1401 5.6451 5.7154 6.0091 6.2207 6.1318 6.1672 5.9819 5.8501 6.1380 6.1503 6.2642 5.6806 6.1903 6.2413 6.1726 6.1309 6.1933 0.8919 0.8997 0.8562 0.8484 0.8631 0.8582 0.8499 0.8290 0.8548 0.8970 0.8860 0.8399 0.8495 0.9158 0.9106 0.9091 0.8560 0.8579 0.8427 0.8374 0.8453 17.0000 17.0000 8.0000 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 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 1.0000 1.0000 -0.0737 -0.0853 -0.2579 -0.3857 -0.3182 -0.3276 -0.0813 0.0880 0.1413 -0.1296 0.0536 0.3154 -0.1697 -0.2971 -0.2511 -0.1401 0.3549 0.2846 -0.0091 -0.2207 -0.1318 -0.1672 0.0181 0.1499 -0.1380 -0.1503 -0.2642 0.3194 -0.1903 -0.2413 -0.1726 -0.1309 -0.1933 0.1081 0.1003 0.1438 0.1516 0.1369 0.1418 0.1501 0.1710 0.1452 0.1030 0.1140 0.1601 0.1505 0.0842 0.0894 0.0909 0.1440 0.1421 0.1573 0.1626 0.1547 1.2343 1.2323 2.1278 2.1211 2.0612 2.0780 3.1105 3.5891 4.2825 3.9917 3.3448 4.1774 3.9928 4.0263 3.9639 3.7993 3.7493 3.7914 3.6698 4.0644 3.9417 3.9529 3.8039 3.8496 3.8895 3.9657 3.9683 3.6434 3.8139 3.9282 3.8754 3.8373 3.8523 1.0262 1.0371 1.0008 1.0184 1.0142 1.0097 1.0159 0.9986 1.0002 0.9832 0.9897 0.9892 1.0001 1.0046 1.0036 1.0066 1.0079 1.0108 0.9912 0.9806 0.9920 1.2343 1.2323 2.1278 2.1211 2.0612 2.0780 3.1105 3.5891 4.2825 3.9917 3.3448 4.1774 3.9928 4.0263 3.9639 3.7993 3.7493 3.7914 3.6698 4.0644 3.9417 3.9529 3.8039 3.8496 3.8895 3.9657 3.9683 3.6434 3.8139 3.9282 3.8754 3.8373 3.8523 1.0262 1.0371 1.0008 1.0184 1.0142 1.0097 1.0159 0.9986 1.0002 0.9832 0.9897 0.9892 1.0001 1.0046 1.0036 1.0066 1.0079 1.0108 0.9912 0.9806 0.9920 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1294 1.1142 1.1531 0.8706 1.9957 1.0792 0.8661 0.9029 0.9741 3.0526 0.9773 0.9400 0.8240 0.9191 1.0347 1.0012 0.9915 1.3316 1.2825 1.4913 0.9993 1.4536 0.9988 1.3245 1.0017 1.3083 0.9762 0.9017 0.9412 0.9824 1.3376 1.3728 1.4128 0.9445 1.4329 0.9891 0.9673 0.9789 0.9727 1.4173 1.3948 0.9787 0.9832 0.9898 0.9945 0.9927 1.3126 1.3400 1.3823 0.9863 1.4105 1.0018 1.3944 0.9943 1.3670 0.9940 1.0000 0 8 1 8 2 11 2 16 3 11 4 17 4 22 5 23 5 27 6 19 7 8 7 9 7 10 7 11 8 9 9 33 9 34 10 12 10 13 12 14 12 35 13 15 13 36 14 17 14 37 15 17 15 38 16 18 16 19 16 39 18 20 18 21 20 23 20 40 21 24 21 41 22 26 22 42 22 43 23 25 24 25 24 44 25 45 26 46 26 47 26 48 27 28 27 29 28 30 28 49 29 31 29 50 30 32 30 51 31 32 31 52 32 53 -0.036830036 -2279.596509269588 45.29456 -43.81289 1.48167 -6.10598 5.67692 -0.42905 -0.82023 -0.33644 -1.15667 1.92804 4.90068