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 O O N N N 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 H H H H H H 1 2 2 3 3 3 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 5 5 5 5 5 5 5 349.6858999999997 AuxInfo=1/0/N:25,24,15,16,23,19,12,14,10,18,13,17,26,8,9,7,22,11,21,20,1,4,6,5,3,2/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:54nClOONN2N2C3C3C3CC3C3CC3CCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s2s9;s7;s3s10;s11s12;s8;s9;s2;s4s17;s3;s4s5;s1s20;s6s21;s22;s19;s23;s5s6;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s4;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:2.9212,-2.5572,1.2456;2.8126,1.7452,.3326;-4.8344,.9772,-.6248;3.1234,-.6775,-1.0916;.881,-.7887,-1.6369;-.6605,-2.0582,-.3681;-1.3151,2.1528,.0384;-.7268,1.4854,1.124;.6664,1.3479,1.2011;-2.807,2.2891,-.1168;1.4669,1.8903,.1891;-.486,2.6798,-.9454;-3.424,.9981,-.6556;.8918,2.5618,-.8806;-1.5572,.8941,2.2284;1.2837,.6361,2.3705;3.6558,1.7156,-.8046;3.3446,.5789,-1.7738;-5.456,1.8472,-1.5517;1.8866,-1.1515,-.8384;1.6245,-2.0476,.217;.3281,-2.4628,.4429;-.0398,-3.3864,1.5612;-6.9445,1.5884,-1.5438;.1419,-4.85,1.1639;-.3206,-1.2483,-1.3523;-3.0152,3.1142,-.8013;-3.2835,2.5469,.832;-.9272,3.2029,-1.7857;-3.0971,.151,-.0477;-3.0563,.822,-1.6765;1.4992,2.9939,-1.6653;-2.6113,1.1459,2.1477;-1.4866,-.1964,2.239;-1.2178,1.2371,3.2073;.7614,-.295,2.5928;2.3288,.3893,2.2081;1.2306,1.2465,3.2759;3.6518,2.6654,-1.3492;4.6579,1.5865,-.3945;4.1943,.4894,-2.4523;2.476,.7986,-2.3869;3.8436,-.9349,-.4322;-5.0484,1.682,-2.558;-5.2637,2.8968,-1.2996;-1.083,-3.2056,1.8212;.5535,-3.1681,2.45;-7.176,.5654,-1.8427;-7.3745,1.7645,-.5571;-7.4392,2.2605,-2.2447;-.1504,-5.5034,1.9857;-.4746,-5.1035,.3015;1.1788,-5.074,.9133;-1.1204,-.9262,-2.0111; 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 1584 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 202 Dim 1209 ENuc 2689.5149945432 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 3.056e-06 Time for diagonalization 0.373 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.385 sec Total time needed 0.764 sec 17 8 8 7 7 7 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 1 1 1 1 1 1 349.6858999999997 AuxInfo=1/0/N:25,24,15,16,23,19,12,14,10,18,13,17,26,8,9,7,22,11,21,20,1,4,6,5,3,2/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:54nClOONN2N2C3C3C3CC3C3CC3CCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s2s9;s7;s3s10;s11s12;s8;s9;s2;s4s17;s3;s4s5;s1s20;s6s21;s22;s19;s23;s5s6;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s4;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:2.9212,-2.5572,1.2456;2.8126,1.7452,.3326;-4.8344,.9772,-.6248;3.1234,-.6775,-1.0916;.881,-.7887,-1.6369;-.6605,-2.0582,-.3681;-1.3151,2.1528,.0384;-.7268,1.4854,1.124;.6664,1.3479,1.2011;-2.807,2.2891,-.1168;1.4669,1.8903,.1891;-.486,2.6798,-.9454;-3.424,.9981,-.6556;.8918,2.5618,-.8806;-1.5572,.8941,2.2284;1.2837,.6361,2.3705;3.6558,1.7156,-.8046;3.3446,.5789,-1.7738;-5.456,1.8472,-1.5517;1.8866,-1.1515,-.8384;1.6245,-2.0476,.217;.3281,-2.4628,.4429;-.0398,-3.3864,1.5612;-6.9445,1.5884,-1.5438;.1419,-4.85,1.1639;-.3206,-1.2483,-1.3523;-3.0152,3.1142,-.8013;-3.2835,2.5469,.832;-.9272,3.2029,-1.7857;-3.0971,.151,-.0477;-3.0563,.822,-1.6765;1.4992,2.9939,-1.6653;-2.6113,1.1459,2.1477;-1.4866,-.1964,2.239;-1.2178,1.2371,3.2073;.7614,-.295,2.5928;2.3288,.3893,2.2081;1.2306,1.2465,3.2759;3.6518,2.6654,-1.3492;4.6579,1.5865,-.3945;4.1943,.4894,-2.4523;2.476,.7986,-2.3869;3.8436,-.9349,-.4322;-5.0484,1.682,-2.558;-5.2637,2.8968,-1.2996;-1.083,-3.2056,1.8212;.5535,-3.1681,2.45;-7.176,.5654,-1.8427;-7.3745,1.7645,-.5571;-7.4392,2.2605,-2.2447;-.1504,-5.5034,1.9857;-.4746,-5.1035,.3015;1.1788,-5.074,.9133;-1.1204,-.9262,-2.0111; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 349.6858999999997 AuxInfo=1/0/N:25,24,15,16,23,19,12,14,10,18,13,17,26,8,9,7,22,11,21,20,1,4,6,5,3,2/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:54nClOONN2N2C3C3C3CC3C3CC3CCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s2s9;s7;s3s10;s11s12;s8;s9;s2;s4s17;s3;s4s5;s1s20;s6s21;s22;s19;s23;s5s6;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s4;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:2.9212,-2.5572,1.2456;2.8126,1.7452,.3326;-4.8344,.9772,-.6248;3.1234,-.6775,-1.0916;.881,-.7887,-1.6369;-.6605,-2.0582,-.3681;-1.3151,2.1528,.0384;-.7268,1.4854,1.124;.6664,1.3479,1.2011;-2.807,2.2891,-.1168;1.4669,1.8903,.1891;-.486,2.6798,-.9454;-3.424,.9981,-.6556;.8918,2.5618,-.8806;-1.5572,.8941,2.2284;1.2837,.6361,2.3705;3.6558,1.7156,-.8046;3.3446,.5789,-1.7738;-5.456,1.8472,-1.5517;1.8866,-1.1515,-.8384;1.6245,-2.0476,.217;.3281,-2.4628,.4429;-.0398,-3.3864,1.5612;-6.9445,1.5884,-1.5438;.1419,-4.85,1.1639;-.3206,-1.2483,-1.3523;-3.0152,3.1142,-.8013;-3.2835,2.5469,.832;-.9272,3.2029,-1.7857;-3.0971,.151,-.0477;-3.0563,.822,-1.6765;1.4992,2.9939,-1.6653;-2.6113,1.1459,2.1477;-1.4866,-.1964,2.239;-1.2178,1.2371,3.2073;.7614,-.295,2.5928;2.3288,.3893,2.2081;1.2306,1.2465,3.2759;3.6518,2.6654,-1.3492;4.6579,1.5865,-.3945;4.1943,.4894,-2.4523;2.476,.7986,-2.3869;3.8436,-.9349,-.4322;-5.0484,1.682,-2.558;-5.2637,2.8968,-1.2996;-1.083,-3.2056,1.8212;.5535,-3.1681,2.45;-7.176,.5654,-1.8427;-7.3745,1.7645,-.5571;-7.4392,2.2605,-2.2447;-.1504,-5.5034,1.9857;-.4746,-5.1035,.3015;1.1788,-5.074,.9133;-1.1204,-.9262,-2.0111; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3087 GEPOL Volume 2734.1151 GEPOL Surface-area 1488.3879 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1554.02685282 2689.51499454 -4243.54184737 -7471.85803885 3228.31619148 -0.03430706 -3102.41859031 1548.39173749 2.00363933 101.000101648392 101.000101648392 202.000203296785 -128.882250768291 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5196 -524.0423 -523.4172 -393.1356 -392.3708 -392.3082 -282.3156 -281.4484 -281.3554 -281.3051 -281.1234 -280.9636 -280.6380 -280.6086 -280.4332 -279.8339 -279.7082 -279.6303 -279.6129 -279.4698 -279.4080 -279.3472 -279.2495 -279.1671 -279.1528 -279.0843 -260.7847 -199.6211 -199.3838 -199.3783 -32.2378 -31.3752 -30.6465 -29.1173 -27.4964 -26.9610 -26.6878 -24.8075 -24.5871 -24.3261 -24.0487 -23.6741 -23.1649 -22.6210 -21.8654 -21.3838 -21.1061 -20.7677 -20.5055 -20.0487 -19.2097 -19.0274 -18.6912 -18.2516 -17.7960 -17.4472 -16.7983 -16.5739 -16.2766 -16.1148 -15.6289 -15.5969 -15.4177 -15.2523 -15.1193 -14.9584 -14.7428 -14.6416 -14.4329 -14.2660 -14.2084 -14.0591 -13.6988 -13.5228 -13.4019 -13.2755 -13.1503 -13.1212 -13.0579 -12.8660 -12.6460 -12.5016 -12.4523 -12.2548 -12.2181 -12.1408 -11.8683 -11.7803 -11.7157 -11.5980 -11.5043 -11.2599 -11.0012 -10.9038 -10.7955 -9.9985 -9.6765 -9.6064 -8.7540 -8.5691 -8.1020 1.1787 1.5476 1.8542 2.1986 3.0962 3.2191 3.5464 3.6504 3.8483 3.9289 4.1207 4.1863 4.3742 4.4432 4.6312 4.8423 4.9285 5.0211 5.0707 5.1863 5.2775 5.5000 5.5412 5.6142 5.6927 5.7779 5.8365 5.8628 5.9704 6.0072 6.0943 6.1279 6.2608 6.3356 6.5203 6.5654 6.6822 6.9053 7.0008 7.1474 7.2011 7.2790 7.4186 7.5351 7.6744 7.7461 7.7845 7.8604 7.9358 8.1788 8.2420 8.3567 8.4377 8.5214 8.6323 8.7016 8.8574 8.9364 9.0349 9.3144 9.4257 9.4755 9.6036 9.6899 9.7326 9.8244 10.0280 10.1137 10.2931 10.3470 10.4684 10.5979 10.7098 10.7165 10.8529 10.9410 11.0077 11.1283 11.2718 11.3512 11.5088 11.5393 11.7536 11.9005 11.9552 12.0646 12.1038 12.1861 12.2632 12.4401 12.4974 12.5955 12.7612 12.8736 12.9138 13.1039 13.1686 13.2240 13.3172 13.4147 13.5209 13.6472 13.6949 13.7315 13.7822 13.8331 13.9321 14.0490 14.0789 14.1864 14.2790 14.3801 14.4725 14.5610 14.6008 14.7313 14.7566 14.8889 14.9025 14.9195 14.9690 15.1055 15.1258 15.3141 15.3704 15.4465 15.5776 15.6505 15.7138 15.9304 15.9983 16.0725 16.1116 16.2273 16.4212 16.5337 16.5533 16.5942 16.7644 16.7904 16.9328 17.0933 17.2263 17.4050 17.4969 17.5624 17.6670 17.7786 17.8386 17.9323 18.0654 18.1256 18.2495 18.4339 18.5816 18.6461 18.7682 18.8870 19.0017 19.2061 19.3813 19.5599 19.8002 19.8403 19.8701 20.0561 20.1443 20.2157 20.3868 20.6144 20.6611 20.8345 20.8849 21.0100 21.0891 21.1688 21.3035 21.5541 21.7541 21.8231 21.9968 22.0825 22.2463 22.3786 22.6107 22.6369 22.7918 22.9771 23.0356 23.1941 23.3320 23.4355 23.5780 23.7103 23.9011 24.0365 24.3184 24.3537 24.6051 24.6951 24.7769 24.8604 24.8687 25.0119 25.1952 25.4422 25.4892 25.6866 25.9010 25.9385 26.1280 26.3593 26.4228 26.6460 26.7272 26.9142 27.0915 27.1332 27.3042 27.3341 27.4571 27.6599 27.8640 27.9512 28.1314 28.2405 28.3625 28.4124 28.5009 28.6026 28.7452 28.8536 29.0703 29.1641 29.2394 29.3287 29.4874 29.7096 29.8711 29.9166 30.0079 30.1118 30.3015 30.4137 30.6573 30.6987 30.9605 31.0611 31.1951 31.3008 31.4363 31.4947 31.6223 31.7602 31.7925 31.9443 32.1246 32.2300 32.3530 32.4510 32.5267 32.7911 32.9963 33.1252 33.2705 33.3575 33.3813 33.4836 33.5165 33.7554 33.9007 34.0124 34.0243 34.1794 34.2669 34.3821 34.4745 34.6733 34.7535 34.8668 35.0062 35.1813 35.3870 35.4621 35.6071 35.6399 35.7920 35.8837 36.0492 36.0791 36.1270 36.3136 36.5907 36.7856 36.8515 37.1577 37.3568 37.6441 37.7108 37.7466 38.0356 38.1116 38.3403 38.5030 38.5185 38.7648 38.8857 38.9146 39.1785 39.2364 39.3521 39.4485 39.6203 39.8713 39.8968 40.0070 40.1169 40.2705 40.4568 40.5169 40.5837 40.8550 40.9476 41.1419 41.2322 41.2604 41.3990 41.5851 41.6780 41.7414 41.8700 42.0101 42.0525 42.1789 42.3678 42.4425 42.5523 42.7512 42.8168 42.9842 43.0154 43.0599 43.2224 43.2704 43.4039 43.4695 43.6339 43.7303 43.9279 44.0259 44.1318 44.2752 44.4085 44.5630 44.6584 44.7911 44.8302 44.9870 45.1266 45.2112 45.3431 45.3914 45.4486 45.6270 45.6752 45.8887 45.9492 46.2006 46.3625 46.4681 46.7083 46.8432 46.9755 47.0473 47.2347 47.2677 47.4772 47.8115 47.8994 48.0514 48.2606 48.5238 48.5326 48.6372 48.7834 49.0015 49.1110 49.2175 49.4424 49.6139 49.7900 49.9482 50.1211 50.2516 50.4400 50.6823 50.7985 50.9638 51.4240 51.6885 51.7810 51.9924 52.1240 52.4813 52.5063 52.7027 52.7766 53.3797 53.4720 53.7566 53.8641 54.0929 54.2816 54.4365 54.6245 54.7900 55.0207 55.1025 55.5502 55.6793 55.8920 56.0773 56.3646 56.5993 56.8133 56.9751 57.2730 57.6901 57.8778 58.1122 58.1386 58.4594 58.5775 58.7571 58.9312 59.1191 59.2395 59.3498 59.3843 59.7441 59.8053 59.9617 60.1128 60.1737 60.4834 60.5830 60.8367 61.0113 61.1799 61.4939 61.5760 61.6979 62.0181 62.2321 62.2562 62.7387 62.8958 63.0273 63.3343 63.3546 63.8032 64.0584 64.2388 64.5537 64.6526 64.7204 64.8651 65.0228 65.4498 65.5507 65.8198 66.0570 66.1496 66.2462 66.7039 66.8384 66.9467 67.1623 67.2600 67.9004 68.1345 68.4213 68.7340 69.1095 69.2863 69.6347 70.2353 70.5602 70.6857 70.8166 70.9970 71.0629 71.2982 71.5184 71.7475 71.8768 72.0822 72.1579 72.5508 72.5948 72.8234 72.9366 73.0805 73.1198 73.2398 73.3820 73.6043 73.7373 73.8852 74.1459 74.2429 74.3187 74.3694 74.6206 74.8194 75.0302 75.2641 75.5257 75.6685 75.7623 76.2463 76.3689 76.6607 76.8843 77.0734 77.3103 77.4495 77.5577 77.6787 77.8349 77.9609 78.1611 78.1978 78.3629 78.5131 78.9088 79.0515 79.1927 79.3962 79.5188 79.5855 79.8283 80.0071 80.1835 80.4157 80.5475 80.6353 80.6786 80.8095 81.0531 81.1389 81.1994 81.2590 81.3734 81.3920 81.5618 81.7405 81.9087 82.0360 82.1415 82.2923 82.3463 82.5182 82.7453 82.8084 83.0550 83.1861 83.2318 83.2573 83.4978 83.5567 83.6192 83.8625 83.9545 84.0608 84.1255 84.2007 84.3556 84.5234 84.6884 84.8395 85.0116 85.1016 85.3533 85.4864 85.6407 85.8209 85.8343 86.0095 86.1203 86.2538 86.4114 86.5696 86.5802 86.7167 86.7670 86.8925 87.0048 87.1058 87.2463 87.3080 87.3885 87.6230 87.6894 87.7214 87.9271 87.9693 88.0969 88.1737 88.3539 88.4287 88.5231 88.6224 88.7850 88.8512 89.0474 89.1429 89.3017 89.4479 89.5357 89.6115 89.7237 89.7559 89.9454 89.9986 90.0624 90.1493 90.2327 90.4111 90.5949 90.8343 90.8486 90.9831 91.1447 91.2787 91.4814 91.5454 91.7616 91.8676 91.9735 92.0254 92.2676 92.5440 92.6927 92.7963 92.9563 93.1089 93.2507 93.4678 93.5829 93.6419 93.7363 93.8482 93.9709 94.1679 94.2968 94.4711 94.5651 94.8234 94.9475 94.9910 95.1640 95.5098 95.5708 95.7886 95.8271 95.9489 96.2227 96.3739 96.5515 96.7286 96.8332 97.0558 97.2468 97.4251 97.4510 97.5687 97.6605 97.7544 97.9236 98.1265 98.1868 98.3484 98.4669 98.6404 98.7027 98.8536 98.8772 99.1016 99.2664 99.3760 99.4432 99.6191 99.8810 99.9577 100.0385 100.2481 100.3308 100.4608 100.7386 100.8484 100.9431 100.9624 101.1636 101.3722 101.4977 101.6193 101.7309 101.8806 102.0551 102.1145 102.2128 102.2359 102.3372 102.3983 102.6315 102.7344 102.8097 103.0765 103.0881 103.3373 103.3816 103.5797 103.7222 103.8903 104.1521 104.2413 104.3372 104.6305 104.8051 104.8658 105.0904 105.2493 105.4573 105.4956 105.5817 105.7325 105.7527 106.1351 106.3558 106.5248 106.6710 106.8051 106.9466 107.0706 107.2398 107.2716 107.3799 107.7757 107.8616 107.9302 108.0189 108.2444 108.3064 108.5369 108.6293 108.8630 108.9470 109.0785 109.3603 109.4549 109.7397 109.8300 109.9414 110.0853 110.2479 110.3443 110.4053 110.5302 110.7048 110.8892 110.9439 111.0069 111.3310 111.4227 111.5177 111.7314 111.8506 111.9053 111.9755 112.0708 112.2586 112.4894 112.5528 112.7977 112.9284 113.0679 113.1763 113.3002 113.3880 113.6451 113.6726 113.7357 113.7969 114.0165 114.0863 114.1219 114.3052 114.5362 114.7078 114.7161 114.7897 114.9712 115.1902 115.2735 115.3579 115.6188 115.6391 115.8962 115.9525 116.0213 116.1821 116.3523 116.4502 116.5315 116.6235 116.9645 117.1082 117.2732 117.3931 117.4633 117.7422 117.8733 118.1061 118.1760 118.2874 118.3735 118.5026 118.5674 118.8446 118.8790 119.0734 119.2350 119.4460 119.5410 119.7188 119.9104 120.0442 120.2059 120.3455 120.5226 120.6492 120.8369 120.9525 121.2460 121.3274 121.3770 121.4774 121.5218 121.9161 122.2447 122.2965 122.3501 122.6217 122.7165 122.7708 123.1432 123.3621 123.4193 123.6356 124.0253 124.1071 124.3359 124.5164 124.6912 124.8549 125.1231 125.4538 125.5824 125.8531 125.9392 126.1136 126.5746 126.6319 126.7701 126.9814 127.2466 127.3913 127.5438 127.6331 127.8597 128.0135 128.2401 128.4319 128.5717 128.7720 129.2377 129.2584 129.6618 130.1555 130.4045 130.7430 130.8209 131.0148 131.3180 131.4639 131.5574 131.6661 131.7238 131.9801 132.2944 132.7350 132.8596 133.1045 133.3523 133.4565 133.7460 133.8491 134.1719 134.3062 134.4920 134.6379 134.7715 134.9082 135.0411 135.2042 135.5474 135.6378 135.7539 135.9442 136.0885 136.1685 136.3102 136.5096 136.7387 136.9758 137.1072 137.2458 137.5929 137.8716 138.0812 138.3797 138.5445 138.7148 138.8606 139.0023 139.4936 139.7250 140.0132 140.0481 140.1518 140.3759 140.7398 140.9525 141.1644 141.2833 141.3473 141.5347 141.6747 141.9044 142.3494 142.5179 142.6442 142.7058 142.9926 143.3248 143.6763 144.1765 144.3142 144.4126 144.4998 144.9034 145.0767 145.2370 145.8268 145.9771 146.1755 146.2906 146.5689 146.9375 147.1937 147.4236 147.7453 148.0089 148.2190 148.4362 148.4543 148.5411 148.6869 148.9179 149.0871 149.1729 149.3168 149.5666 149.6947 149.7500 149.9133 150.1344 150.5145 150.6481 150.7197 150.9719 151.0307 151.1654 151.2802 151.4694 151.7493 152.0267 152.2329 152.3201 152.6720 152.7633 152.9739 153.2430 153.2570 153.4180 153.5299 153.7752 153.8039 153.9810 153.9954 154.3216 154.4537 154.4795 154.7214 154.8347 155.3874 155.6931 156.1549 156.3015 156.4257 156.8461 157.0959 157.3079 157.4025 157.5391 157.8480 158.0961 158.2143 158.3426 158.4645 158.5301 158.9513 159.3610 159.4951 160.0035 160.1256 160.6833 160.8699 160.9218 161.1586 162.2431 162.5101 163.5082 164.1133 164.7912 165.5579 165.8518 166.2932 166.6744 168.0839 169.2586 169.3196 170.3511 172.4173 174.2000 174.6813 175.6573 176.9953 177.4692 180.1539 180.9746 186.3867 187.3294 188.2494 189.4323 190.4824 190.7339 194.5655 195.6884 202.8050 203.0336 205.6507 208.4248 222.5923 224.6087 225.2052 228.0981 230.0777 296.7605 299.7065 314.0905 618.8293 622.1025 633.2265 633.9063 634.9145 635.6245 637.1784 638.1545 639.0227 639.6784 639.8555 640.5557 642.4127 642.7476 645.0342 646.3688 646.5020 649.6776 650.1259 658.4742 716.3018 886.9723 894.9916 903.5326 1209.1261 1214.5577 -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 O O N N N 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 H H H H H H -0.095004 -0.367612 -0.405695 -0.181390 -0.370320 -0.393346 0.080114 -0.177499 0.030296 -0.084467 0.255236 -0.218630 -0.002610 -0.200437 -0.308476 -0.300934 0.006041 -0.046389 0.062699 0.226652 -0.072689 0.202783 -0.116619 -0.254868 -0.257531 0.142072 0.092317 0.092019 0.135049 0.091591 0.094207 0.144945 0.097713 0.104813 0.114483 0.094519 0.086130 0.125321 0.100378 0.117392 0.114807 0.115414 0.158835 0.072814 0.074661 0.083381 0.079902 0.082415 0.083879 0.084297 0.097162 0.092432 0.083470 0.134278 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 O O N N N 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 H H H H H H 17.0950 8.3676 8.4057 7.1814 7.3703 7.3933 5.9199 6.1775 5.9697 6.0845 5.7448 6.2186 6.0026 6.2004 6.3085 6.3009 5.9940 6.0464 5.9373 5.7733 6.0727 5.7972 6.1166 6.2549 6.2575 5.8579 0.9077 0.9080 0.8650 0.9084 0.9058 0.8551 0.9023 0.8952 0.8855 0.9055 0.9139 0.8747 0.8996 0.8826 0.8852 0.8846 0.8412 0.9272 0.9253 0.9166 0.9201 0.9176 0.9161 0.9157 0.9028 0.9076 0.9165 0.8657 17.0000 8.0000 8.0000 7.0000 7.0000 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0950 -0.3676 -0.4057 -0.1814 -0.3703 -0.3933 0.0801 -0.1775 0.0303 -0.0845 0.2552 -0.2186 -0.0026 -0.2004 -0.3085 -0.3009 0.0060 -0.0464 0.0627 0.2267 -0.0727 0.2028 -0.1166 -0.2549 -0.2575 0.1421 0.0923 0.0920 0.1350 0.0916 0.0942 0.1449 0.0977 0.1048 0.1145 0.0945 0.0861 0.1253 0.1004 0.1174 0.1148 0.1154 0.1588 0.0728 0.0747 0.0834 0.0799 0.0824 0.0839 0.0843 0.0972 0.0924 0.0835 0.1343 1.2487 2.0378 1.9232 3.2228 2.9695 2.9545 3.4768 3.7256 3.5772 3.7118 3.6962 3.9734 3.9433 3.8406 3.9247 3.9302 3.8887 3.8079 3.8735 4.1578 3.8887 3.7816 3.8833 3.9516 3.9276 4.0904 1.0050 1.0090 1.0045 1.0119 1.0014 1.0008 1.0086 0.9930 0.9961 0.9901 1.0287 0.9979 0.9993 0.9927 1.0100 1.0291 1.0363 0.9880 0.9823 1.0228 1.0161 1.0056 1.0043 1.0076 1.0042 1.0053 1.0069 1.0023 1.2487 2.0378 1.9232 3.2228 2.9695 2.9545 3.4768 3.7256 3.5772 3.7118 3.6962 3.9734 3.9433 3.8406 3.9247 3.9302 3.8887 3.8079 3.8735 4.1578 3.8887 3.7816 3.8833 3.9516 3.9276 4.0904 1.0050 1.0090 1.0045 1.0119 1.0014 1.0008 1.0086 0.9930 0.9961 0.9901 1.0287 0.9979 0.9993 0.9927 1.0100 1.0291 1.0363 0.9880 0.9823 1.0228 1.0161 1.0056 1.0043 1.0076 1.0042 1.0053 1.0069 1.0023 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0992 1.0557 0.9298 0.9869 0.9322 0.8789 1.3265 0.9636 1.3655 1.4864 1.3426 1.4797 1.2830 0.8983 1.3738 1.3765 0.9861 1.2964 0.9424 0.9034 1.0012 0.9968 1.3084 1.4352 0.9971 0.9830 1.0262 0.9970 1.0024 0.9939 0.9949 0.9935 0.9994 0.9905 0.9300 1.0048 0.9778 0.9828 1.0002 0.9724 0.9708 0.9786 1.2503 1.4116 0.9409 0.9259 0.9993 1.0099 0.9933 0.9911 0.9860 0.9972 0.9907 0.9897 0.9764 0 20 1 10 1 16 2 12 2 18 3 17 3 19 3 42 4 19 4 25 5 21 5 25 6 7 6 9 6 11 7 8 7 14 8 10 8 15 9 12 9 26 9 27 10 13 11 13 11 28 12 29 12 30 13 31 14 32 14 33 14 34 15 35 15 36 15 37 16 17 16 38 16 39 17 40 17 41 18 23 18 43 18 44 19 20 20 21 21 22 22 24 22 45 22 46 23 47 23 48 23 49 24 50 24 51 24 52 25 53 -0.033922103 -1554.060774926313 -29.47737 31.08506 1.60769 10.09333 -9.37417 0.71916 -1.08525 0.62472 -0.46053 1.82042 4.62715