Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 54 55 56 Cl Cl F 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 C C H H H H H H H H H H H H H H H H H H H H H H 1 1 2 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 488.2089031999996 AuxInfo=1/0/N:11,12,35,33,34,31,32,19,20,25,22,23,28,24,13,21,17,18,26,30,9,15,29,27,16,10,14,8,2,1,3,7,5,6,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,22.3,23.3,24.3,27.3,32.1,33.1/rA:57nClClFOO1ON1CCCCCC3C3C3CC3C3C3C3C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s13;s4;s15;s16;s17;s17;s7s16;s19;s20;s18;s18;s2s22s23;s6s24;s25;s3s27s28;s6;s30;s30;s31;s32;s33s34;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s24;s22;s23;s25;s28;s31;s32;s33;s34;s35;/rC:.9164,.5813,2.0873;7.0794,-.7944,-.8036;-2.6142,-3.9956,-.7046;-3.2459,2.1513,.0514;-3.1707,1.9782,-2.1716;-1.312,-2.419,1.0947;-5.4244,1.563,2.4542;-.8257,4.0153,-.1501;-.3997,2.6045,.1364;-1.302,2.9027,-1.0581;.1542,4.9807,-.7743;-1.7559,4.6866,.832;.9483,2.0925,-.1235;-2.6529,2.3237,-1.1404;1.6295,1.2261,.63;-4.355,1.2646,.0894;2.9801,.7313,.3209;-3.9114,-.1654,-.1126;3.3895,-.5515,.6827;3.8806,1.54,-.3764;-4.9425,1.4456,1.4187;4.6452,-1.0253,.3407;5.136,1.0767,-.7279;-2.8101,-.6444,.5914;-4.5631,-.9784,-1.0249;5.5096,-.2088,-.3687;-2.3676,-1.9355,.3838;-4.1338,-2.2829,-1.2274;-3.0456,-2.7452,-.5225;-.1617,-2.7471,.423;.1905,-2.1732,-.7914;.6657,-3.6797,1.0344;1.3749,-2.5625,-1.4033;1.8474,-4.0528,.4122;2.2036,-3.5056,-.8137;-.9048,2.1601,.9847;-.8144,2.8805,-2.0263;.7673,4.5265,-1.5518;.8238,5.3884,-.0146;-.3796,5.8173,-1.2286;-2.4375,5.3673,.3186;-1.1691,5.2806,1.5351;-2.3498,3.9908,1.4192;1.4331,2.421,-1.0356;-5.1183,1.5365,-.6466;2.7252,-1.2084,1.228;3.6141,2.5555,-.6387;-2.2818,-.023,1.3052;4.9368,-2.0278,.6237;5.8182,1.7211,-1.2659;-5.4091,-.602,-1.5851;-4.6366,-2.9309,-1.9331;-.4371,-1.4281,-1.2644;.3804,-4.1135,1.9849;1.6491,-2.1145,-2.3497;2.4874,-4.7848,.8881;3.1241,-3.8033,-1.2983; 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 1961 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 264 Dim 1415 ENuc 4031.6199344007 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 6.613e-06 Time for diagonalization 0.723 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.676 sec Total time needed 1.425 sec 17 17 9 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 488.2089031999996 AuxInfo=1/0/N:11,12,35,33,34,31,32,19,20,25,22,23,28,24,13,21,17,18,26,30,9,15,29,27,16,10,14,8,2,1,3,7,5,6,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,22.3,23.3,24.3,27.3,32.1,33.1/rA:57nClClFOO1ON1CCCCCC3C3C3CC3C3C3C3C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s13;s4;s15;s16;s17;s17;s7s16;s19;s20;s18;s18;s2s22s23;s6s24;s25;s3s27s28;s6;s30;s30;s31;s32;s33s34;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s24;s22;s23;s25;s28;s31;s32;s33;s34;s35;/rC:.9164,.5813,2.0873;7.0794,-.7944,-.8036;-2.6142,-3.9956,-.7046;-3.2459,2.1513,.0514;-3.1707,1.9782,-2.1716;-1.312,-2.419,1.0947;-5.4244,1.563,2.4542;-.8257,4.0153,-.1501;-.3997,2.6045,.1364;-1.302,2.9027,-1.0581;.1542,4.9807,-.7743;-1.7559,4.6866,.832;.9483,2.0925,-.1235;-2.6529,2.3237,-1.1404;1.6295,1.2261,.63;-4.355,1.2646,.0894;2.9801,.7313,.3209;-3.9114,-.1654,-.1126;3.3895,-.5515,.6827;3.8806,1.54,-.3764;-4.9425,1.4456,1.4187;4.6452,-1.0253,.3407;5.136,1.0767,-.7279;-2.8101,-.6444,.5914;-4.5631,-.9784,-1.0249;5.5096,-.2088,-.3687;-2.3676,-1.9355,.3838;-4.1338,-2.2829,-1.2274;-3.0456,-2.7452,-.5225;-.1617,-2.7471,.423;.1905,-2.1732,-.7914;.6657,-3.6797,1.0344;1.3749,-2.5625,-1.4033;1.8474,-4.0528,.4122;2.2036,-3.5056,-.8137;-.9048,2.1601,.9847;-.8144,2.8805,-2.0263;.7673,4.5265,-1.5518;.8238,5.3884,-.0146;-.3796,5.8173,-1.2286;-2.4375,5.3673,.3186;-1.1691,5.2806,1.5351;-2.3498,3.9908,1.4192;1.4331,2.421,-1.0356;-5.1183,1.5365,-.6466;2.7252,-1.2084,1.228;3.6141,2.5555,-.6387;-2.2818,-.023,1.3052;4.9368,-2.0278,.6237;5.8182,1.7211,-1.2659;-5.4091,-.602,-1.5851;-4.6366,-2.9309,-1.9331;-.4371,-1.4281,-1.2644;.3804,-4.1135,1.9849;1.6491,-2.1145,-2.3497;2.4874,-4.7848,.8881;3.1241,-3.8033,-1.2983; 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" 488.2089031999996 AuxInfo=1/0/N:11,12,35,33,34,31,32,19,20,25,22,23,28,24,13,21,17,18,26,30,9,15,29,27,16,10,14,8,2,1,3,7,5,6,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,22.3,23.3,24.3,27.3,32.1,33.1/rA:57nClClFOO1ON1CCCCCC3C3C3CC3C3C3C3C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s13;s4;s15;s16;s17;s17;s7s16;s19;s20;s18;s18;s2s22s23;s6s24;s25;s3s27s28;s6;s30;s30;s31;s32;s33s34;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s24;s22;s23;s25;s28;s31;s32;s33;s34;s35;/rC:.9164,.5813,2.0873;7.0794,-.7944,-.8036;-2.6142,-3.9956,-.7046;-3.2459,2.1513,.0514;-3.1707,1.9782,-2.1716;-1.312,-2.419,1.0947;-5.4244,1.563,2.4542;-.8257,4.0153,-.1501;-.3997,2.6045,.1364;-1.302,2.9027,-1.0581;.1542,4.9807,-.7743;-1.7559,4.6866,.832;.9483,2.0925,-.1235;-2.6529,2.3237,-1.1404;1.6295,1.2261,.63;-4.355,1.2646,.0894;2.9801,.7313,.3209;-3.9114,-.1654,-.1126;3.3895,-.5515,.6827;3.8806,1.54,-.3764;-4.9425,1.4456,1.4187;4.6452,-1.0253,.3407;5.136,1.0767,-.7279;-2.8101,-.6444,.5914;-4.5631,-.9784,-1.0249;5.5096,-.2088,-.3687;-2.3676,-1.9355,.3838;-4.1338,-2.2829,-1.2274;-3.0456,-2.7452,-.5225;-.1617,-2.7471,.423;.1905,-2.1732,-.7914;.6657,-3.6797,1.0344;1.3749,-2.5625,-1.4033;1.8474,-4.0528,.4122;2.2036,-3.5056,-.8137;-.9048,2.1601,.9847;-.8144,2.8805,-2.0263;.7673,4.5265,-1.5518;.8238,5.3884,-.0146;-.3796,5.8173,-1.2286;-2.4375,5.3673,.3186;-1.1691,5.2806,1.5351;-2.3498,3.9908,1.4192;1.4331,2.421,-1.0356;-5.1183,1.5365,-.6466;2.7252,-1.2084,1.228;3.6141,2.5555,-.6387;-2.2818,-.023,1.3052;4.9368,-2.0278,.6237;5.8182,1.7211,-1.2659;-5.4091,-.602,-1.5851;-4.6366,-2.9309,-1.9331;-.4371,-1.4281,-1.2644;.3804,-4.1135,1.9849;1.6491,-2.1145,-2.3497;2.4874,-4.7848,.8881;3.1241,-3.8033,-1.2983; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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 3300 GEPOL Volume 3554.3989 GEPOL Surface-area 1909.4360 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 1.0s -2381.01146740 4031.61993440 -6412.63140180 -11282.49443864 4869.86303683 -0.03741726 -4754.50296778 2373.49150037 2.00316831 131.999860345710 131.999860345710 263.999720691419 -182.585164014733 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 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.3131 -2765.2674 -675.1852 -525.2037 -524.7963 -523.3900 -392.9560 -283.7338 -282.9251 -282.4052 -281.8473 -281.6346 -281.5435 -281.5430 -281.2893 -280.6265 -280.6129 -280.4572 -280.3215 -280.3105 -280.2687 -280.2418 -280.1855 -280.1613 -280.0819 -280.0655 -280.0553 -280.0231 -279.8355 -279.8306 -279.7811 -279.7350 -279.6068 -279.3339 -279.2782 -260.5860 -260.5403 -199.4183 -199.3716 -199.1875 -199.1790 -199.1436 -199.1328 -37.1111 -34.1948 -33.1501 -31.5673 -28.4980 -27.9370 -27.7195 -27.4331 -27.2346 -26.6931 -26.0783 -25.4553 -24.4520 -24.2917 -23.8810 -23.7206 -23.6652 -23.4563 -23.2068 -22.8777 -21.9644 -21.2802 -20.8319 -20.5425 -20.0500 -19.9204 -19.7546 -19.4890 -19.0528 -18.6492 -18.2941 -18.1577 -17.8244 -17.5444 -17.3303 -17.1724 -16.6648 -16.4097 -16.3417 -16.2244 -16.0524 -15.8636 -15.7654 -15.5277 -15.4165 -15.3204 -15.0409 -14.9419 -14.7809 -14.6488 -14.5697 -14.4616 -14.3254 -14.2596 -14.2167 -13.9580 -13.9302 -13.8607 -13.6410 -13.5626 -13.3574 -13.1592 -13.0866 -13.0027 -12.9525 -12.8362 -12.7316 -12.5936 -12.4795 -12.4293 -12.3813 -12.2889 -12.1092 -11.8959 -11.8383 -11.7979 -11.4993 -11.4109 -11.2927 -11.1328 -10.8994 -10.2797 -9.7719 -9.7350 -9.6894 -9.5049 -9.3545 -8.6762 -8.3108 0.5471 0.9373 1.2472 1.3767 1.6017 1.8302 1.9659 2.4908 2.7626 2.9311 2.9722 3.1628 3.3407 3.5703 3.7017 3.8172 3.9295 4.1251 4.2503 4.3191 4.5247 4.5443 4.7441 4.7891 4.9069 5.0244 5.0901 5.1827 5.3893 5.4625 5.6170 5.6307 5.6960 5.8449 5.8814 6.0322 6.0718 6.1921 6.2580 6.3758 6.4635 6.5951 6.6256 6.7415 6.8152 6.8712 6.9541 7.0995 7.1452 7.2564 7.3569 7.4854 7.6069 7.6656 7.7121 7.8214 7.9174 7.9249 8.0346 8.1383 8.2100 8.2553 8.3159 8.3940 8.4595 8.6143 8.6371 8.7785 8.8419 8.9287 8.9687 9.0447 9.1745 9.3110 9.4231 9.4404 9.4942 9.6960 9.7968 9.8245 9.9443 10.0729 10.0988 10.1961 10.2521 10.3962 10.4672 10.5704 10.6795 10.7112 10.7567 10.8686 11.0306 11.0552 11.1019 11.1638 11.2861 11.3539 11.4212 11.5138 11.6409 11.7322 11.7422 11.8878 11.9386 12.0394 12.0662 12.0915 12.1027 12.2582 12.3545 12.5084 12.5651 12.6182 12.6753 12.7159 12.7945 12.8689 12.9339 13.0221 13.0584 13.1373 13.2565 13.3331 13.3692 13.4420 13.5294 13.6249 13.7247 13.8423 13.8440 13.8930 13.9598 14.0504 14.1518 14.2233 14.3098 14.3677 14.4274 14.5105 14.5562 14.6412 14.7205 14.7809 14.9568 15.0343 15.0581 15.1273 15.2364 15.3225 15.4440 15.4558 15.5960 15.6248 15.7362 15.7959 15.9204 15.9688 16.0758 16.1406 16.2220 16.2904 16.3896 16.4191 16.5102 16.6008 16.7421 16.7874 16.9154 16.9780 17.0148 17.1922 17.2612 17.3337 17.4702 17.5165 17.6080 17.6534 17.7762 17.8616 17.9788 18.0977 18.1670 18.1730 18.3311 18.4196 18.6021 18.6720 18.7543 18.9460 19.0453 19.0835 19.1290 19.2560 19.5741 19.7138 19.7596 19.9061 20.0551 20.0828 20.1872 20.3027 20.3265 20.4560 20.5380 20.6176 20.7036 20.9467 21.0457 21.1463 21.1902 21.2367 21.3584 21.3946 21.5637 21.5956 21.8195 21.9712 22.0291 22.0912 22.1905 22.2523 22.2991 22.4602 22.5471 22.6977 22.8099 22.8384 23.0418 23.1031 23.1876 23.3293 23.4496 23.4859 23.6486 23.7036 23.8666 23.9589 24.0341 24.1100 24.1435 24.2605 24.4021 24.5029 24.6879 24.7633 24.7833 24.9448 25.0465 25.2359 25.3077 25.3516 25.4674 25.6853 25.8020 25.8700 26.0028 26.1222 26.3121 26.4447 26.5185 26.5660 26.7702 26.8713 26.9860 27.1195 27.1804 27.3318 27.3688 27.5796 27.6670 27.7303 27.8375 27.9967 28.1628 28.2151 28.3681 28.5073 28.5678 28.7749 28.8596 28.9971 29.0290 29.1746 29.3610 29.4289 29.5350 29.6389 29.6902 29.7798 29.8911 30.0802 30.1735 30.3166 30.4967 30.5833 30.8015 30.9788 31.0703 31.2781 31.2839 31.3263 31.4094 31.5409 31.6171 31.6516 31.8147 31.9187 32.0850 32.1942 32.2344 32.4122 32.4853 32.5963 32.6257 32.7842 32.9234 33.0329 33.1692 33.3522 33.4075 33.4676 33.6513 33.7392 33.9174 34.0436 34.2071 34.2795 34.4823 34.5098 34.5910 34.7652 34.8161 34.9243 35.0217 35.0998 35.2636 35.3192 35.4285 35.5576 35.7343 35.8128 36.0571 36.1556 36.2139 36.3331 36.5104 36.5776 36.7342 36.8086 36.8815 36.9636 37.0242 37.1429 37.1757 37.5204 37.5478 37.6126 37.7624 37.9175 37.9470 38.0636 38.1769 38.2354 38.2526 38.3831 38.4388 38.5243 38.6114 38.7037 38.7837 38.8841 38.9718 39.0279 39.1748 39.2813 39.3295 39.5115 39.5907 39.7331 39.7612 39.8401 40.0149 40.2348 40.2879 40.4835 40.5479 40.6047 40.7879 40.8353 41.1009 41.1730 41.3154 41.3991 41.5777 41.8148 41.9860 42.0599 42.1913 42.3765 42.4629 42.5950 42.6667 42.7491 42.9014 42.9332 43.0109 43.1592 43.2575 43.4683 43.5092 43.5872 43.7540 43.7850 44.0032 44.0422 44.0896 44.2370 44.3829 44.4144 44.4725 44.7074 44.7759 44.9251 45.0722 45.2745 45.2921 45.4447 45.5901 45.7071 45.8609 45.8989 46.0446 46.1735 46.2677 46.3654 46.5824 46.6966 46.7961 46.9306 46.9933 47.2411 47.2662 47.3331 47.5008 47.6754 47.8051 47.9130 48.0798 48.1535 48.2948 48.3282 48.3966 48.6621 48.8111 48.8653 48.9810 49.1647 49.2238 49.3222 49.4226 49.4994 49.6272 49.9479 50.1195 50.2428 50.2972 50.4831 50.7261 50.8843 51.0727 51.2523 51.4377 51.4773 51.6397 51.7541 52.0025 52.1180 52.1677 52.3097 52.5571 52.6163 52.7150 52.7650 52.9031 53.0428 53.1403 53.3805 53.4515 53.8578 53.9361 54.0885 54.2633 54.4016 54.7148 54.8776 54.9288 54.9799 55.2847 55.3854 55.5077 55.7079 55.9149 56.0760 56.1693 56.3085 56.3857 56.5922 56.7635 57.1233 57.2294 57.2692 57.4636 57.6241 57.7368 57.8078 57.9329 58.1315 58.3319 58.4475 58.4841 58.6628 58.7252 58.9411 59.0559 59.2009 59.3035 59.5252 59.5755 59.7722 59.9250 60.0009 60.2698 60.3431 60.5192 60.5780 60.8045 60.9981 61.0847 61.3660 61.4352 61.5603 61.6833 61.8870 62.2582 62.5257 62.6582 62.8183 62.9272 63.0818 63.1514 63.2465 63.3368 63.5177 63.7625 63.8197 64.1501 64.2277 64.5732 64.5921 64.7060 64.7983 65.0527 65.0706 65.1875 65.3739 65.4295 65.6178 65.7892 65.8679 66.0275 66.1352 66.4818 66.5220 66.6657 66.7727 67.0797 67.1549 67.2550 67.5346 67.5939 67.7176 67.7944 67.9571 68.0715 68.1672 68.4089 68.4128 68.4607 68.7749 69.1057 69.2229 69.6119 69.7147 69.8268 70.3073 70.5023 70.7347 70.7654 70.9341 71.1533 71.3788 71.6849 72.0290 72.1410 72.3653 72.4859 72.6759 72.8448 73.1876 73.3154 73.5430 73.6834 74.1037 74.1720 74.4465 74.5681 74.7252 74.9056 75.0142 75.2475 75.4022 75.5477 75.8680 76.0199 76.2453 76.2672 76.4337 76.5381 76.6090 76.7243 77.0134 77.1813 77.3426 77.4967 77.5368 77.5858 77.6519 77.7802 77.8950 77.9691 78.0966 78.2942 78.4279 78.5582 78.6136 78.6650 78.7411 78.8858 79.1220 79.2901 79.3378 79.4445 79.5230 79.6319 79.7066 79.8669 79.9844 80.0641 80.2338 80.3637 80.4410 80.5020 80.6259 80.7084 80.7478 80.8261 80.8971 81.0952 81.3857 81.4254 81.5356 81.6521 81.7230 81.9647 82.0490 82.1093 82.2669 82.3496 82.4080 82.4615 82.6531 82.7720 82.8809 82.9853 83.0907 83.1738 83.2474 83.3228 83.5132 83.5690 83.8048 83.8418 83.9390 84.0158 84.2158 84.3684 84.5313 84.6928 84.7766 84.8054 84.9151 84.9734 85.1851 85.2722 85.2867 85.4321 85.4543 85.6204 85.6998 85.7327 85.8346 86.0702 86.1572 86.2899 86.3694 86.4745 86.5607 86.6551 86.7190 86.8127 86.8754 86.9238 87.0656 87.3333 87.4425 87.4947 87.6026 87.6344 87.7958 87.8284 87.9938 88.2188 88.3367 88.4470 88.5059 88.6914 88.8448 88.9068 89.0723 89.0728 89.1779 89.3355 89.3851 89.4518 89.6215 89.7267 89.8557 89.8670 90.0518 90.1485 90.2564 90.3680 90.4157 90.4491 90.5979 90.7842 90.8310 90.9666 91.0969 91.1526 91.2871 91.3439 91.4398 91.5147 91.7109 91.7163 91.8711 91.9653 92.0818 92.1586 92.3500 92.4401 92.5172 92.7101 92.7615 92.8679 92.9216 92.9896 93.0837 93.1651 93.1948 93.2612 93.3675 93.4854 93.6331 93.6904 93.7698 93.9665 94.0846 94.1027 94.2452 94.2979 94.3276 94.4246 94.5636 94.6882 94.7151 94.8629 95.0301 95.1497 95.3017 95.4256 95.5390 95.6395 95.7782 95.8700 96.0108 96.1750 96.2331 96.3164 96.5030 96.7114 96.8281 96.9395 97.0270 97.1810 97.3574 97.4871 97.5090 97.5879 97.6975 97.8863 97.9901 98.0941 98.2314 98.3720 98.4253 98.5092 98.6656 98.7426 98.7960 98.9215 99.1418 99.2603 99.3601 99.4070 99.5081 99.6885 99.7705 99.8326 99.9738 100.2213 100.3956 100.5211 100.6234 100.7186 100.7977 100.9686 101.1379 101.2388 101.3774 101.6453 101.8040 101.9685 102.1745 102.3618 102.4583 102.5861 102.6445 102.8716 103.0256 103.2138 103.2847 103.4587 103.6407 103.8668 103.9705 104.3526 104.4635 104.4894 104.6382 104.8316 104.9368 105.1741 105.2019 105.3155 105.4824 105.5301 105.5573 105.7406 105.7899 105.9526 105.9766 106.0482 106.1863 106.2279 106.3806 106.5168 106.7451 106.7821 106.9012 107.0441 107.3950 107.5151 107.6468 107.7400 107.8714 108.0593 108.3131 108.3604 108.5582 108.6558 108.7305 108.9130 108.9889 109.2997 109.3621 109.4176 109.6642 109.8877 109.9597 110.1448 110.1582 110.2456 110.2752 110.4240 110.4795 110.6137 110.6554 110.8744 110.9665 111.1212 111.3451 111.4907 111.6398 111.7129 111.8251 111.9357 112.1472 112.3110 112.4898 112.5447 112.9205 112.9712 113.1161 113.2456 113.3561 113.6668 113.7631 113.8638 113.9394 114.0302 114.0536 114.3531 114.3905 114.5688 114.8212 114.9849 115.0273 115.1200 115.1724 115.3745 115.4822 115.7550 115.8431 116.0425 116.1606 116.3832 116.4170 116.6557 116.6936 116.8076 117.0424 117.0911 117.3369 117.4106 117.4178 117.5430 117.6126 117.8265 117.8679 117.9271 118.1162 118.1586 118.3250 118.4797 118.5932 118.7215 118.8011 118.8418 118.8877 118.9532 119.2060 119.2576 119.3203 119.5782 119.6343 119.7206 119.7661 119.9082 119.9966 120.4186 120.4980 120.5487 120.7304 120.8816 121.0300 121.2217 121.5525 121.6427 121.6991 121.7855 121.8719 122.1081 122.2645 122.5344 122.8618 122.9808 123.0895 123.1960 123.3258 123.4561 123.5882 123.9731 124.0682 124.4370 124.6308 124.7740 125.0983 125.3882 125.5342 125.8115 126.0483 126.2942 126.4469 126.5232 126.6708 126.6993 126.9039 127.0305 127.3075 127.5153 127.5625 127.7724 128.1242 128.3525 128.5524 128.7682 129.0950 129.4592 129.5042 129.6400 129.7651 129.9011 129.9806 130.1850 130.2511 130.6597 130.8754 131.0122 131.2082 131.3121 131.3866 131.4360 131.6209 131.7741 131.8570 132.0053 132.2001 132.3043 132.4427 132.7630 132.9199 132.9604 133.0866 133.3498 133.3705 133.7176 133.8587 133.8921 134.2025 134.4387 134.8715 134.9951 135.0605 135.4355 135.6232 135.8260 136.1379 136.3629 136.8598 137.6153 137.8069 138.0760 138.2144 138.2694 138.5383 138.5739 138.6652 138.7282 139.0871 139.4000 139.5938 139.8757 140.0688 140.3273 140.5126 140.8634 141.1897 141.3988 141.7883 141.9672 142.4179 142.5413 142.5807 142.9363 143.1947 143.3232 143.6587 143.9082 144.1353 144.4697 144.5357 144.6808 144.8452 145.0859 145.2064 145.5585 145.7630 146.0497 146.1714 146.4553 146.5791 146.9685 147.2158 147.5091 147.6889 148.0767 148.1270 148.3911 148.4774 148.6998 148.7970 149.0853 149.4413 149.5936 149.8192 150.0018 150.0475 150.4397 150.6352 150.8429 151.0156 151.2442 151.7894 152.0590 152.2367 152.5807 152.9103 153.1447 153.2644 153.7780 154.2105 154.6040 154.7093 154.8697 155.0720 155.4781 155.6806 156.5539 156.7278 157.1706 157.3509 157.6986 157.7993 158.0732 158.0865 158.5093 158.7826 159.2224 159.6287 159.8296 159.9045 160.1362 160.5636 160.9708 161.3073 161.6433 161.8708 162.1023 162.3637 162.5184 163.2016 163.8048 165.1216 165.6652 166.6852 167.9417 168.1916 169.7360 170.8466 171.2505 171.3404 172.4759 172.9425 175.1839 175.9115 176.9721 177.4813 178.7942 179.3470 180.3759 181.6783 182.9118 185.7532 187.0971 188.0959 188.3516 188.7477 189.3173 189.9951 191.4148 192.7212 193.0058 193.8582 195.7100 196.1652 196.2061 198.9603 199.8003 201.1807 205.8771 206.2682 206.6862 207.2078 212.5725 221.6546 222.8913 223.4732 223.5215 224.8826 224.9621 227.3729 228.2263 229.6160 229.7471 230.3009 235.8977 241.1764 247.9536 249.0731 294.9085 297.5670 297.9872 299.8356 312.6064 313.0785 614.8845 618.7261 620.4491 622.3959 625.9713 627.0608 629.4139 630.4500 631.4846 632.2960 633.0590 633.1815 634.4102 635.2813 635.3847 635.8525 637.0444 637.2262 637.2471 638.6932 642.0401 643.0690 643.1739 647.3321 650.7716 655.5383 655.7899 658.3979 710.0787 713.1718 877.1319 1199.1022 1212.3382 1215.2847 1564.4185 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 54 55 56 Cl Cl F 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 C C H H H H H H H H H H H H H H H H H H H H H H -0.115471 -0.093307 -0.206591 -0.281666 -0.430043 -0.319237 -0.083681 0.076805 0.032465 -0.051548 -0.272183 -0.263585 -0.135040 0.358651 0.009739 0.384024 0.138416 -0.036749 -0.220850 -0.224682 -0.229573 -0.144981 -0.143044 -0.158714 -0.144080 0.104074 0.119355 -0.165481 0.283325 0.241032 -0.150383 -0.218457 -0.155834 -0.120047 -0.197272 0.089884 0.094821 0.089245 0.101426 0.101277 0.102181 0.095044 0.093021 0.132024 0.141149 0.139620 0.145185 0.140276 0.140663 0.141494 0.150222 0.152564 0.151821 0.143733 0.157078 0.155369 0.156516 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 Cl Cl F 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 C C H H H H H H H H H H H H H H H H H H H H H H 17.1155 17.0933 9.2066 8.2817 8.4300 8.3192 7.0837 5.9232 5.9675 6.0515 6.2722 6.2636 6.1350 5.6413 5.9903 5.6160 5.8616 6.0367 6.2208 6.2247 6.2296 6.1450 6.1430 6.1587 6.1441 5.8959 5.8806 6.1655 5.7167 5.7590 6.1504 6.2185 6.1558 6.1200 6.1973 0.9101 0.9052 0.9108 0.8986 0.8987 0.8978 0.9050 0.9070 0.8680 0.8589 0.8604 0.8548 0.8597 0.8593 0.8585 0.8498 0.8474 0.8482 0.8563 0.8429 0.8446 0.8435 17.0000 17.0000 9.0000 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 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 1.0000 -0.1155 -0.0933 -0.2066 -0.2817 -0.4300 -0.3192 -0.0837 0.0768 0.0325 -0.0515 -0.2722 -0.2636 -0.1350 0.3587 0.0097 0.3840 0.1384 -0.0367 -0.2208 -0.2247 -0.2296 -0.1450 -0.1430 -0.1587 -0.1441 0.1041 0.1194 -0.1655 0.2833 0.2410 -0.1504 -0.2185 -0.1558 -0.1200 -0.1973 0.0899 0.0948 0.0892 0.1014 0.1013 0.1022 0.0950 0.0930 0.1320 0.1411 0.1396 0.1452 0.1403 0.1407 0.1415 0.1502 0.1526 0.1518 0.1437 0.1571 0.1554 0.1565 1.2156 1.2133 1.0867 2.1128 2.0782 2.0638 3.1073 3.7825 3.8178 3.8281 3.9195 3.9032 3.8030 4.2103 3.8759 3.7752 3.5194 3.6836 3.9637 4.0263 4.0667 4.0001 3.9829 3.9683 3.9271 3.8675 3.8274 3.9131 3.9805 3.6316 3.7994 3.9757 3.8471 3.8759 3.8482 1.0277 1.0286 1.0068 1.0003 1.0010 1.0003 1.0001 1.0115 1.0061 1.0138 1.0142 1.0044 1.0209 1.0105 1.0068 0.9990 0.9977 1.0028 1.0090 0.9918 0.9899 0.9909 1.2156 1.2133 1.0867 2.1128 2.0782 2.0638 3.1073 3.7825 3.8178 3.8281 3.9195 3.9032 3.8030 4.2103 3.8759 3.7752 3.5194 3.6836 3.9637 4.0263 4.0667 4.0001 3.9829 3.9683 3.9271 3.8675 3.8274 3.9131 3.9805 3.6316 3.7994 3.9757 3.8471 3.8759 3.8482 1.0277 1.0286 1.0068 1.0003 1.0010 1.0003 1.0001 1.0115 1.0061 1.0138 1.0142 1.0044 1.0209 1.0105 1.0068 0.9990 0.9977 1.0028 1.0090 0.9918 0.9899 0.9909 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.1200 1.0042 1.0324 1.1322 0.8895 1.9207 0.9435 0.9436 3.0500 0.8929 0.9191 0.9532 0.9436 0.8506 1.0229 1.0006 1.0415 1.0048 0.9884 0.9950 0.9891 0.9943 0.9893 0.9873 1.8005 0.9460 0.9431 0.8941 0.9411 0.9822 1.3077 1.3588 1.3549 1.3771 1.4506 0.9793 1.4739 0.9820 1.3929 0.9777 1.3683 0.9788 1.4191 0.9489 1.3995 0.9788 1.3706 1.4423 0.9804 1.3051 1.3644 1.3806 0.9833 1.4468 0.9918 1.3815 0.9956 1.3762 0.9894 0.9978 0 14 1 25 2 28 3 13 3 15 4 13 5 26 5 29 6 20 7 8 7 9 7 10 7 11 8 9 8 12 8 35 9 13 9 36 10 37 10 38 10 39 11 40 11 41 11 42 12 14 12 43 14 16 15 17 15 20 15 44 16 18 16 19 17 23 17 24 18 21 18 45 19 22 19 46 21 25 21 48 22 25 22 49 23 26 23 47 24 27 24 50 26 28 27 28 27 51 29 30 29 31 30 32 30 52 31 33 31 53 32 34 32 54 33 34 33 55 34 56 -0.037365801 -2381.048833203882 -6.87686 7.44349 0.56662 23.15084 -21.91667 1.23417 -7.33897 5.68005 -1.65892 2.14389 5.44933