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 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 1 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-2.2569,-.1107,-.7828;-4.3329,.8222,.9869;2.0746,2.0897,-.2681;2.1994,2.2077,1.9558;.408,-2.6375,-1.0914;4.1794,1.3756,-2.7037;-.2933,3.9791,-.1866;-.803,2.5771,-.0456;.2834,3.0958,.8972;.4818,4.3316,-1.4345;-1.1289,5.1347,.3136;-2.1139,2.2468,.5226;1.6025,2.4425,.9357;-2.798,1.1368,.2708;3.2066,1.229,-.2843;2.8146,-.1896,.0522;3.7374,1.3194,-1.6456;1.773,-.7887,-.6469;3.457,-.8696,1.0749;1.3879,-2.0793,-.3253;3.0649,-2.1659,1.3817;2.035,-2.7793,.688;-.5965,-3.3767,-.5317;-1.1389,-4.3784,-1.3255;-1.1118,-3.1186,.7327;-2.2062,-5.1254,-.8504;-2.1726,-3.8828,1.1982;-2.7246,-4.8871,.4152;-.4462,1.8946,-.8077;-.0548,3.338,1.8983;1.2719,5.0507,-1.2125;-.1935,4.7991,-2.1532;.9308,3.4746,-1.9286;-1.9096,5.3821,-.4078;-.5031,6.0196,.4409;-1.6073,4.9397,1.273;-2.5613,2.9475,1.2173;3.9895,1.5824,.3942;1.2627,-.2669,-1.4482;4.2575,-.3954,1.6278;3.5669,-2.7064,2.173;1.7459,-3.7938,.9319;-.7318,-4.5629,-2.3118;-.707,-2.3275,1.3504;-2.6287,-5.902,-1.4748;-2.5742,-3.6807,2.1828;-3.5542,-5.4742,.786; 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 1585 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1156 ENuc 2894.7399909365 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 6.589e-06 Time for diagonalization 0.285 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.282 sec Total time needed 0.576 sec 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-2.2569,-.1107,-.7828;-4.3329,.8222,.9869;2.0746,2.0897,-.2681;2.1994,2.2077,1.9558;.408,-2.6375,-1.0914;4.1794,1.3756,-2.7037;-.2933,3.9791,-.1866;-.803,2.5771,-.0456;.2834,3.0958,.8972;.4818,4.3316,-1.4345;-1.1289,5.1347,.3137;-2.1139,2.2468,.5226;1.6025,2.4425,.9357;-2.798,1.1368,.2708;3.2066,1.229,-.2843;2.8146,-.1896,.0522;3.7374,1.3194,-1.6456;1.773,-.7887,-.6469;3.457,-.8696,1.0749;1.3879,-2.0793,-.3253;3.0649,-2.1659,1.3817;2.035,-2.7793,.688;-.5965,-3.3767,-.5317;-1.1389,-4.3784,-1.3255;-1.1118,-3.1186,.7327;-2.2062,-5.1254,-.8504;-2.1726,-3.8828,1.1982;-2.7246,-4.8871,.4152;-.4462,1.8946,-.8077;-.0548,3.338,1.8983;1.2719,5.0507,-1.2125;-.1935,4.7991,-2.1532;.9308,3.4746,-1.9286;-1.9096,5.3821,-.4078;-.5031,6.0196,.4409;-1.6073,4.9397,1.273;-2.5613,2.9475,1.2173;3.9895,1.5824,.3942;1.2627,-.2669,-1.4482;4.2575,-.3954,1.6278;3.5669,-2.7064,2.173;1.7459,-3.7938,.9319;-.7318,-4.5629,-2.3118;-.707,-2.3275,1.3504;-2.6287,-5.902,-1.4748;-2.5742,-3.6807,2.1828;-3.5542,-5.4742,.786; 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" 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-2.2569,-.1107,-.7828;-4.3329,.8222,.9869;2.0746,2.0897,-.2681;2.1994,2.2077,1.9558;.408,-2.6375,-1.0914;4.1794,1.3756,-2.7037;-.2933,3.9791,-.1866;-.803,2.5771,-.0456;.2834,3.0958,.8972;.4818,4.3316,-1.4345;-1.1289,5.1347,.3136;-2.1139,2.2468,.5226;1.6025,2.4425,.9357;-2.798,1.1368,.2708;3.2066,1.229,-.2843;2.8146,-.1896,.0522;3.7374,1.3194,-1.6456;1.773,-.7887,-.6469;3.457,-.8696,1.0749;1.3879,-2.0793,-.3253;3.0649,-2.1659,1.3817;2.035,-2.7793,.688;-.5965,-3.3767,-.5317;-1.1389,-4.3784,-1.3255;-1.1118,-3.1186,.7327;-2.2062,-5.1254,-.8504;-2.1726,-3.8828,1.1982;-2.7246,-4.8871,.4152;-.4462,1.8946,-.8077;-.0548,3.338,1.8983;1.2719,5.0507,-1.2125;-.1935,4.7991,-2.1532;.9308,3.4746,-1.9286;-1.9096,5.3821,-.4078;-.5031,6.0196,.4409;-1.6073,4.9397,1.273;-2.5613,2.9475,1.2173;3.9895,1.5824,.3942;1.2627,-.2669,-1.4482;4.2575,-.3954,1.6278;3.5669,-2.7064,2.173;1.7459,-3.7938,.9319;-.7318,-4.5629,-2.3118;-.707,-2.3275,1.3504;-2.6287,-5.902,-1.4748;-2.5742,-3.6807,2.1828;-3.5542,-5.4742,.786; 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 2757 GEPOL Volume 2952.7455 GEPOL Surface-area 1601.3024 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -2050.68269668 2894.73999094 -4945.42268762 -8565.00415267 3619.58146505 -0.03201609 -4095.16292398 2044.48022730 2.00303376 107.999864543130 107.999864543130 215.999729086261 -151.866608140863 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6577 -2765.6241 -525.2092 -524.6678 -523.3631 -392.9350 -283.7257 -282.8629 -282.8069 -281.7161 -281.5643 -281.2692 -280.6383 -280.5394 -280.4430 -280.3903 -280.3645 -280.0075 -280.0057 -279.9676 -279.9415 -279.8111 -279.8016 -279.7525 -279.7049 -279.6090 -279.3438 -279.2728 -260.9255 -260.8917 -199.7666 -199.7350 -199.5212 -199.5145 -199.4851 -199.4812 -34.1836 -33.0337 -31.5413 -28.4852 -28.4312 -27.6841 -27.2141 -26.6480 -26.0055 -25.3742 -24.2797 -24.1250 -23.6897 -23.5823 -23.1158 -22.9781 -21.9666 -21.2062 -20.6265 -20.2385 -19.6937 -19.2759 -19.0140 -18.7673 -18.1888 -18.0842 -17.5727 -16.9351 -16.5943 -16.5281 -16.3281 -16.1565 -15.9913 -15.8878 -15.7675 -15.4487 -14.9925 -14.7983 -14.6320 -14.5692 -14.4385 -14.2893 -14.1777 -14.0116 -13.8923 -13.7954 -13.5890 -13.3427 -13.2506 -13.0633 -12.9763 -12.9385 -12.8231 -12.6854 -12.4613 -12.3643 -12.3402 -12.0615 -12.0365 -11.8085 -11.7764 -11.7326 -11.5413 -11.4057 -11.1971 -10.9920 -10.2425 -9.6899 -9.4800 -9.4282 -8.8741 -8.4702 0.9047 1.2110 1.4131 1.6844 2.0308 2.3446 2.4520 2.5408 2.9680 3.2096 3.2631 3.6649 3.8377 3.9601 4.1138 4.1795 4.5354 4.5887 4.7267 4.7861 4.8220 5.0610 5.1453 5.3141 5.3518 5.4463 5.6329 5.7040 5.9249 5.9575 6.0673 6.1408 6.2205 6.2928 6.5513 6.6258 6.6422 6.8216 7.0007 7.1379 7.2115 7.3779 7.5155 7.5580 7.6405 7.8094 7.8519 7.9015 7.9900 8.0683 8.1957 8.2178 8.3272 8.3386 8.3835 8.5213 8.6272 8.8005 8.8384 8.9448 9.2472 9.3062 9.3250 9.4340 9.5294 9.7043 9.7837 9.8688 9.9754 10.0921 10.1076 10.2938 10.3510 10.5381 10.6409 10.6859 10.8349 10.9344 10.9727 11.1415 11.2262 11.2804 11.4278 11.5324 11.5827 11.6293 11.7182 11.8879 11.9344 11.9636 12.0394 12.2586 12.3148 12.4278 12.4856 12.6182 12.6939 12.8114 12.8934 13.0024 13.0783 13.1224 13.2236 13.2634 13.3113 13.4380 13.6415 13.6589 13.8076 13.9178 13.9752 14.0180 14.0851 14.1973 14.2828 14.3619 14.4700 14.5460 14.6689 14.6761 14.7435 14.8795 15.0283 15.1484 15.2220 15.3178 15.3817 15.4956 15.6026 15.6536 15.7496 15.8919 15.9168 16.0114 16.0544 16.0904 16.2404 16.3847 16.4615 16.5102 16.5986 16.8624 16.8880 17.0110 17.0426 17.0988 17.2959 17.5239 17.5517 17.6548 17.7475 17.8480 18.1380 18.2849 18.4784 18.5743 18.8575 18.8745 19.0437 19.1675 19.2532 19.4319 19.6399 19.7103 19.7750 19.9952 20.0073 20.2063 20.2717 20.3777 20.3914 20.6862 20.7877 20.8299 21.0218 21.0883 21.2284 21.3853 21.4193 21.5017 21.6657 21.8255 21.9481 21.9957 22.1351 22.3353 22.4210 22.5634 22.6992 22.9194 23.0269 23.2286 23.2508 23.4696 23.5808 23.7122 23.7446 24.0421 24.1088 24.2562 24.4095 24.4688 24.5723 24.7159 24.9833 25.1136 25.1693 25.3394 25.4580 25.6171 25.6613 25.8245 25.9446 26.3840 26.5373 26.7353 26.7865 26.9162 27.0205 27.1708 27.2197 27.4955 27.6321 27.7940 28.0497 28.1366 28.3496 28.4430 28.5967 28.7601 28.8599 28.8918 29.0418 29.1356 29.3264 29.4578 29.5657 29.7108 29.7826 29.9895 30.0216 30.2072 30.3975 30.6729 30.8425 31.0078 31.0874 31.1679 31.3609 31.5258 31.7732 31.8089 31.9653 32.1082 32.1562 32.2890 32.5330 32.6631 32.7720 32.8698 32.9666 33.0776 33.1755 33.2931 33.4040 33.6206 33.7171 33.7675 33.8538 34.1034 34.4171 34.4786 34.4949 34.6344 34.7403 34.9996 35.1271 35.3994 35.4513 35.5293 35.6532 35.8617 35.9728 36.0971 36.2127 36.3476 36.5425 36.7041 36.7904 36.9316 37.1481 37.2157 37.2879 37.5741 37.6487 37.7228 37.8704 37.9647 38.0168 38.0932 38.3587 38.4586 38.5712 38.5779 38.7132 38.9232 39.0571 39.1190 39.1979 39.3341 39.6057 39.7533 39.8584 39.9779 40.0320 40.3425 40.4399 40.6372 40.7829 40.9547 40.9939 41.1223 41.4281 41.5768 41.7467 41.8963 41.9999 42.2115 42.3541 42.4401 42.5190 42.7507 42.8223 43.0342 43.1545 43.1914 43.3053 43.3553 43.4757 43.6501 43.7629 43.8151 43.9420 44.2377 44.3170 44.4754 44.5123 44.7072 44.9481 45.0865 45.1222 45.2907 45.5240 45.6664 45.7676 45.8202 45.9392 46.0699 46.3379 46.4451 46.5353 46.6327 46.9366 47.1133 47.1473 47.3765 47.4481 47.7496 47.8216 48.1259 48.3082 48.4753 48.6095 48.7078 48.8629 48.9332 49.1955 49.2649 49.6412 49.6859 49.8690 49.9547 50.2669 50.4127 50.4840 50.7326 51.1075 51.2506 51.3861 51.4490 51.7753 51.8222 52.0416 52.1074 52.1604 52.4930 52.6077 52.6679 52.8174 52.9657 53.1907 53.5113 53.5667 53.7008 53.9870 54.1676 54.4859 54.7071 55.0420 55.1701 55.2424 55.4598 55.5137 55.9178 55.9819 56.1848 56.3530 56.4884 56.6692 56.9995 57.2474 57.4107 57.5294 57.5848 57.8945 57.9567 58.0658 58.2620 58.3477 58.6212 58.7597 58.9569 59.0335 59.1101 59.3333 59.4096 59.6668 59.8207 59.8929 60.0069 60.2841 60.7986 60.8484 60.9750 61.3546 61.4476 61.6235 61.9132 62.2115 62.4533 62.6534 63.1506 63.2107 63.3806 63.6132 63.6812 63.8047 64.1629 64.2161 64.4497 64.5048 64.7354 64.9834 65.0047 65.3561 65.4105 65.7372 66.1724 66.2686 66.4485 66.5863 66.7538 66.8536 66.9007 67.0573 67.2991 67.3679 67.5202 67.6599 67.8321 68.0072 68.3402 68.6538 68.7035 69.0156 69.1986 69.4530 69.5058 69.8779 70.2013 70.3362 70.8735 71.0907 71.2212 71.7665 71.9688 72.2924 72.4910 72.6023 72.8241 73.1435 73.3434 73.6721 73.9465 73.9800 74.2032 74.2865 74.4720 74.7874 74.9942 75.1748 75.3060 75.7418 75.8431 76.0561 76.2081 76.3347 76.3856 76.8296 76.9063 76.9957 77.0760 77.1701 77.4370 77.6673 77.8664 78.0241 78.0803 78.1920 78.2433 78.3347 78.4989 78.7883 79.0198 79.0327 79.2058 79.2437 79.5270 79.5572 79.6804 79.7652 79.9101 80.0746 80.2387 80.4963 80.6391 80.7227 80.9380 81.0133 81.3506 81.5356 81.6188 81.8410 81.8933 81.9280 82.0645 82.2831 82.4703 82.6303 82.6819 82.6878 82.9394 82.9941 83.1848 83.2852 83.3912 83.5479 83.6315 83.9457 84.1226 84.3059 84.4149 84.4948 84.7208 84.8748 84.9260 85.1602 85.2447 85.3073 85.5372 85.6441 85.6791 85.7349 85.8185 85.8351 86.0852 86.2071 86.2404 86.3316 86.4518 86.5673 86.7619 86.8331 87.1737 87.3099 87.3706 87.5505 87.6375 87.8375 88.0235 88.1424 88.3542 88.5454 88.6166 88.6944 88.8270 88.9072 88.9645 89.1147 89.2102 89.2533 89.5787 89.6986 89.7778 89.8603 89.9799 90.1052 90.2470 90.4127 90.4916 90.7133 90.7917 90.8424 90.9259 91.0663 91.3880 91.5267 91.6982 91.8163 92.0381 92.1620 92.2665 92.4085 92.4515 92.7378 92.7920 92.8928 93.0625 93.1517 93.2525 93.2999 93.3680 93.4817 93.6914 93.7917 93.8984 93.9104 94.0800 94.1395 94.3275 94.5275 94.5359 94.6517 94.8549 94.9762 95.1558 95.3112 95.4274 95.5305 95.6516 95.8411 95.9288 96.1006 96.3967 96.6022 96.7111 96.8724 96.8915 97.1706 97.2906 97.4416 97.5455 97.5853 97.8662 97.9322 98.0101 98.3667 98.5594 98.6221 98.7390 98.8411 98.9152 99.0843 99.1904 99.2771 99.5233 99.6363 99.7488 100.0207 100.1211 100.1414 100.5554 100.6242 100.8077 100.9381 101.2331 101.4713 101.7475 101.8216 101.9298 102.1427 102.3091 102.7773 102.9124 103.0022 103.4177 103.4715 103.5219 103.7775 103.9190 104.0521 104.4709 104.9090 104.9624 105.1030 105.2127 105.3439 105.5257 105.5962 105.6944 105.7681 105.8695 106.0068 106.1538 106.4030 106.4385 106.6712 106.7824 107.0448 107.0652 107.2808 107.4790 107.5803 107.6807 107.8845 107.9363 108.3739 108.3862 108.8379 109.0981 109.1598 109.3202 109.4962 109.6632 109.7204 109.8429 109.9331 109.9714 110.3009 110.3663 110.5069 110.5403 110.9115 110.9750 111.1785 111.2730 111.4842 111.6290 111.7502 111.9671 112.2289 112.2908 112.4387 112.6331 112.9554 113.1900 113.3536 113.3685 113.6770 113.8134 114.0413 114.3805 114.5204 114.7507 114.7896 115.0546 115.1056 115.3051 115.4562 115.5245 115.7249 115.9517 116.1111 116.2030 116.3822 116.5308 116.7668 116.9126 117.0185 117.2102 117.3016 117.4868 117.5908 117.6212 117.9113 118.0178 118.1283 118.2989 118.3099 118.5058 118.5476 118.6206 118.7117 118.8575 119.1350 119.1638 119.4343 119.6652 119.7997 120.0562 120.2894 120.5013 120.6172 120.7301 120.8539 121.0989 121.3331 121.6842 121.8067 121.8855 122.0012 122.2254 122.5200 122.6032 123.0862 123.1154 123.2513 123.4715 123.9245 124.0447 124.3016 124.4563 124.9639 125.2781 125.7570 125.7783 126.0318 126.3650 126.5065 126.6584 126.7933 127.1426 127.3802 127.7243 127.8869 128.1694 128.6867 128.9870 129.0906 129.1948 129.3301 129.5157 129.7263 129.9384 130.0590 130.0958 130.3694 130.8409 130.9850 131.0651 131.2474 131.3592 131.5615 131.7543 131.9523 132.0072 132.3863 132.6066 132.9006 133.0554 133.3102 133.4285 133.7361 133.9517 134.4111 134.7582 134.9244 135.1266 135.4367 135.5698 136.0050 136.3163 136.4250 136.9486 137.1221 137.7509 138.0923 138.2913 138.5454 138.6215 138.6995 138.8548 139.3191 139.5166 140.0522 140.3684 140.5044 141.1052 141.3303 141.4767 142.0114 142.0330 142.2429 142.8793 143.2070 143.5036 143.9366 144.1209 144.3800 144.4870 144.7753 144.9388 145.1304 145.1486 145.5569 145.7572 145.8722 146.0921 146.4947 146.5700 146.7812 147.4631 147.6247 147.9330 148.0501 148.1731 148.2662 148.5559 148.9780 149.4419 149.7266 149.8072 150.1288 150.2531 150.4035 151.1083 151.4630 151.4958 151.8147 152.3776 152.7354 152.8843 153.1349 153.3643 154.3590 154.5805 154.6708 155.1614 155.7803 156.2236 156.4387 156.5070 157.0935 157.2544 157.5179 157.9550 158.0240 158.4927 159.1672 159.3231 159.6792 159.8456 160.0985 160.6387 161.1315 161.6979 161.8801 162.4603 162.7491 163.9626 164.3430 164.6046 166.2075 166.9020 168.2866 169.6127 170.4548 171.6582 172.0456 172.5893 172.7603 174.4925 175.7746 177.3049 178.1879 178.7599 181.0117 181.7643 185.0888 187.0679 187.4706 187.8000 188.0608 189.6918 192.2125 193.2644 193.6776 195.5307 196.1609 198.9736 202.3115 205.8584 206.9730 207.1814 221.3494 222.2742 222.6246 223.1280 223.5382 224.8301 225.8815 226.3178 228.1529 229.6513 294.6259 296.0577 297.5865 298.2734 308.8427 313.8078 609.6887 618.5735 621.0731 625.6082 629.6190 631.3091 631.4709 632.1835 633.9467 634.5041 635.2859 635.9577 636.7190 637.0330 637.4626 640.6952 642.4040 643.6358 647.0971 650.4239 657.3751 658.1451 703.3475 710.1427 877.2734 1198.6958 1212.5865 1215.7132 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 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.057524 -0.060642 -0.276237 -0.435129 -0.321484 -0.084370 0.102543 0.012092 -0.058006 -0.257768 -0.283269 -0.201548 0.376931 0.058387 0.390538 0.016993 -0.234911 -0.234235 -0.184342 0.242708 -0.122216 -0.181628 0.318689 -0.262101 -0.226642 -0.119933 -0.141199 -0.188311 0.087383 0.095701 0.101563 0.095322 0.090972 0.103547 0.100172 0.093280 0.127923 0.140033 0.140507 0.146382 0.160234 0.157845 0.145780 0.151505 0.157679 0.158959 0.157823 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 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 17.0575 17.0606 8.2762 8.4351 8.3215 7.0844 5.8975 5.9879 6.0580 6.2578 6.2833 6.2015 5.6231 5.9416 5.6095 5.9830 6.2349 6.2342 6.1843 5.7573 6.1222 6.1816 5.6813 6.2621 6.2266 6.1199 6.1412 6.1883 0.9126 0.9043 0.8984 0.9047 0.9090 0.8965 0.8998 0.9067 0.8721 0.8600 0.8595 0.8536 0.8398 0.8422 0.8542 0.8485 0.8423 0.8410 0.8422 17.0000 17.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0575 -0.0606 -0.2762 -0.4351 -0.3215 -0.0844 0.1025 0.0121 -0.0580 -0.2578 -0.2833 -0.2015 0.3769 0.0584 0.3905 0.0170 -0.2349 -0.2342 -0.1843 0.2427 -0.1222 -0.1816 0.3187 -0.2621 -0.2266 -0.1199 -0.1412 -0.1883 0.0874 0.0957 0.1016 0.0953 0.0910 0.1035 0.1002 0.0933 0.1279 0.1400 0.1405 0.1464 0.1602 0.1578 0.1458 0.1515 0.1577 0.1590 0.1578 1.2747 1.2447 2.1235 2.0763 2.0614 3.1077 3.7447 3.8763 3.8185 3.9002 3.9227 3.9113 4.2149 4.1959 3.7688 3.6276 4.0700 4.0356 3.9714 3.7962 3.8929 3.9336 3.5904 4.0193 3.8827 3.8887 3.9014 3.9112 1.0264 1.0281 1.0010 1.0001 1.0126 0.9994 1.0004 1.0055 1.0214 1.0150 1.0250 1.0037 0.9902 0.9947 1.0090 1.0045 0.9891 0.9898 0.9903 1.2747 1.2447 2.1235 2.0763 2.0614 3.1077 3.7447 3.8763 3.8185 3.9002 3.9227 3.9113 4.2149 4.1959 3.7688 3.6276 4.0700 4.0356 3.9714 3.7962 3.8929 3.9336 3.5904 4.0193 3.8827 3.8887 3.9014 3.9112 1.0264 1.0281 1.0010 1.0001 1.0126 0.9994 1.0004 1.0055 1.0214 1.0150 1.0250 1.0037 0.9902 0.9947 1.0090 1.0045 0.9891 0.9898 0.9903 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.1698 1.1555 1.1396 0.8831 1.9184 0.9532 0.9327 3.0511 0.9215 0.9059 0.9340 0.9426 0.8474 1.0431 0.9976 1.0422 1.0021 0.9939 0.9887 0.9898 0.9962 0.9870 0.9885 1.8565 0.9473 0.8979 0.9371 0.9830 1.3661 1.3628 1.4383 0.9630 1.4294 0.9853 1.3640 1.4219 0.9764 0.9688 1.3776 1.3059 1.4435 0.9846 1.4136 0.9897 1.4011 0.9795 1.4216 0.9768 0.9822 0 13 1 13 2 12 2 14 3 12 4 19 4 22 5 16 6 7 6 8 6 9 6 10 7 8 7 11 7 28 8 12 8 29 9 30 9 31 9 32 10 33 10 34 10 35 11 13 11 36 14 15 14 16 14 37 15 17 15 18 17 19 17 38 18 20 18 39 19 21 20 21 20 40 21 41 22 23 22 24 23 25 23 42 24 26 24 43 25 27 25 44 26 27 26 45 27 46 -0.027171834 -2050.709868519239 9.22879 -10.02590 -0.79711 8.48024 -7.95364 0.52660 2.24233 -0.88554 1.35680 1.65939 4.21784