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:-.8752,-6.1347,1.2713;-3.6338,-5.7023,1.994;.3413,.0572,.9938;1.52,-1.7075,.2902;1.516,4.0307,-2.2686;.9108,2.4713,3.1733;-1.1451,-2.4259,-1.1865;-1.0238,-3.2325,.0716;-.8699,-1.7218,.1291;-.0606,-2.5724,-2.2251;-2.5071,-2.1809,-1.79;-2.1881,-3.8417,.7241;.4539,-1.1689,.4548;-2.2169,-5.0558,1.2586;1.5563,.7088,1.3553;2.2067,1.3873,.1752;1.1792,1.6887,2.3744;1.5261,2.4063,-.4825;3.4623,.9818,-.251;2.1296,3.0369,-1.5594;4.045,1.6114,-1.3427;3.3889,2.641,-1.9955;.645,4.8899,-1.6396;.9696,5.5098,-.4392;-.5505,5.1675,-2.2841;.0746,6.4117,.1173;-1.4308,6.0821,-1.7219;-1.1259,6.7022,-.5185;-.0937,-3.7816,.1644;-1.7068,-1.166,.5356;.1048,-1.6289,-2.748;-.3716,-3.3095,-2.9667;.8889,-2.9052,-1.814;-2.4653,-1.3343,-2.4767;-3.2727,-1.9613,-1.0475;-2.8305,-3.0537,-2.3595;-3.1012,-3.2612,.7812;2.2555,.0088,1.8226;.5388,2.707,-.1513;3.9845,.1874,.2657;5.0239,1.3034,-1.6841;3.8471,3.139,-2.8405;1.9084,5.2993,.0577;-.7867,4.6783,-3.2206;.3246,6.8948,1.0526;-2.362,6.3022,-2.2272;-1.8162,7.4099,-.0794; 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 2696.7944477922 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 7.177e-06 Time for diagonalization 0.558 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.346 sec Total time needed 0.915 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:-.8752,-6.1347,1.2713;-3.6338,-5.7023,1.994;.3413,.0572,.9938;1.52,-1.7075,.2902;1.516,4.0307,-2.2686;.9108,2.4713,3.1733;-1.1451,-2.4259,-1.1865;-1.0238,-3.2325,.0716;-.8699,-1.7218,.1291;-.0606,-2.5724,-2.2251;-2.5071,-2.1809,-1.79;-2.1881,-3.8417,.7241;.4539,-1.1689,.4548;-2.2169,-5.0558,1.2586;1.5563,.7088,1.3553;2.2067,1.3873,.1752;1.1792,1.6887,2.3744;1.5261,2.4063,-.4825;3.4623,.9818,-.251;2.1296,3.0369,-1.5594;4.045,1.6114,-1.3427;3.3889,2.641,-1.9955;.645,4.8899,-1.6396;.9696,5.5098,-.4392;-.5505,5.1675,-2.2841;.0746,6.4117,.1173;-1.4308,6.0821,-1.7219;-1.1259,6.7022,-.5185;-.0937,-3.7816,.1644;-1.7068,-1.166,.5356;.1048,-1.6289,-2.748;-.3716,-3.3095,-2.9667;.8889,-2.9052,-1.814;-2.4653,-1.3343,-2.4767;-3.2727,-1.9613,-1.0475;-2.8305,-3.0537,-2.3595;-3.1012,-3.2612,.7812;2.2555,.0088,1.8226;.5388,2.707,-.1513;3.9845,.1874,.2657;5.0239,1.3034,-1.6841;3.8471,3.139,-2.8404;1.9084,5.2993,.0577;-.7867,4.6783,-3.2206;.3246,6.8948,1.0526;-2.362,6.3022,-2.2272;-1.8162,7.4099,-.0794; 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" 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:-.8752,-6.1347,1.2713;-3.6338,-5.7023,1.994;.3413,.0572,.9938;1.52,-1.7075,.2902;1.516,4.0307,-2.2686;.9108,2.4713,3.1733;-1.1451,-2.4259,-1.1865;-1.0238,-3.2325,.0716;-.8699,-1.7218,.1291;-.0606,-2.5724,-2.2251;-2.5071,-2.1809,-1.79;-2.1881,-3.8417,.7241;.4539,-1.1689,.4548;-2.2169,-5.0558,1.2586;1.5563,.7088,1.3553;2.2067,1.3873,.1752;1.1792,1.6887,2.3744;1.5261,2.4063,-.4825;3.4623,.9818,-.251;2.1296,3.0369,-1.5594;4.045,1.6114,-1.3427;3.3889,2.641,-1.9955;.645,4.8899,-1.6396;.9696,5.5098,-.4392;-.5505,5.1675,-2.2841;.0746,6.4117,.1173;-1.4308,6.0821,-1.7219;-1.1259,6.7022,-.5185;-.0937,-3.7816,.1644;-1.7068,-1.166,.5356;.1048,-1.6289,-2.748;-.3716,-3.3095,-2.9667;.8889,-2.9052,-1.814;-2.4653,-1.3343,-2.4767;-3.2727,-1.9613,-1.0475;-2.8305,-3.0537,-2.3595;-3.1012,-3.2612,.7812;2.2555,.0088,1.8226;.5388,2.707,-.1513;3.9845,.1874,.2657;5.0239,1.3034,-1.6841;3.8471,3.139,-2.8405;1.9084,5.2993,.0577;-.7867,4.6783,-3.2206;.3246,6.8948,1.0526;-2.362,6.3022,-2.2272;-1.8162,7.4099,-.0794; 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 2772 GEPOL Volume 2942.2731 GEPOL Surface-area 1650.9922 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s -2050.67329195 2696.79444779 -4747.46773974 -8169.14997473 3421.68223499 -0.03559838 -4095.12992734 2044.45663539 2.00304074 108.000169417464 108.000169417464 216.000338834928 -151.861836304971 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 -2765.6627 -2765.6185 -525.2490 -524.6714 -523.4155 -392.9678 -283.7454 -282.8132 -282.7823 -281.7300 -281.5414 -281.3158 -280.5984 -280.5209 -280.3701 -280.3604 -280.3005 -280.0151 -279.9607 -279.8878 -279.8841 -279.8313 -279.8208 -279.7924 -279.7512 -279.6565 -279.2659 -279.2176 -260.9315 -260.8868 -199.7726 -199.7298 -199.5271 -199.5208 -199.4801 -199.4765 -34.1486 -32.9682 -31.5779 -28.4869 -28.4258 -27.6322 -27.1938 -26.6796 -26.0077 -25.4138 -24.1570 -24.0899 -23.7135 -23.6373 -23.1818 -22.9096 -21.9235 -21.2398 -20.6389 -20.0367 -19.6833 -19.2053 -19.0508 -18.4759 -18.1479 -18.0612 -17.5226 -17.0245 -16.8861 -16.3736 -16.2858 -16.0929 -16.0464 -15.8857 -15.7551 -15.3701 -14.9689 -14.7699 -14.7378 -14.6231 -14.4116 -14.2835 -14.0959 -13.9963 -13.9094 -13.7330 -13.5970 -13.4042 -13.2494 -13.0674 -12.9319 -12.9072 -12.8049 -12.7373 -12.4607 -12.3867 -12.2929 -12.1561 -12.0547 -11.8733 -11.7497 -11.7277 -11.4494 -11.3692 -11.2047 -10.7836 -10.3482 -9.6967 -9.4803 -9.4191 -8.8972 -8.5416 0.9065 1.3487 1.4436 1.6761 1.9760 2.1837 2.5049 2.5517 3.0172 3.1727 3.3472 3.6568 3.9842 4.1872 4.2334 4.3926 4.5608 4.6303 4.7494 4.9077 4.9349 5.0182 5.0733 5.2422 5.3313 5.4504 5.6591 5.6736 5.7630 5.9390 6.0942 6.1455 6.1638 6.3406 6.4112 6.5230 6.6706 6.8349 6.9974 7.0824 7.2671 7.4255 7.4775 7.5426 7.6017 7.7449 7.8222 7.9110 7.9355 8.0209 8.0860 8.2198 8.2598 8.4217 8.4684 8.5136 8.5544 8.7730 8.8928 8.9772 9.0239 9.2904 9.3643 9.3901 9.5972 9.6835 9.7371 9.7943 9.9475 10.1068 10.1450 10.2301 10.2862 10.4528 10.6102 10.6463 10.7632 10.8922 10.9887 11.0355 11.0899 11.2003 11.3550 11.3868 11.4385 11.5145 11.6514 11.7190 11.8116 11.9141 12.0053 12.0321 12.0993 12.1995 12.3142 12.4422 12.5235 12.6681 12.7915 12.8422 12.8762 12.9256 13.0112 13.0738 13.3072 13.3711 13.4465 13.4959 13.6493 13.6907 13.8145 13.8642 14.0039 14.0503 14.0878 14.2404 14.3913 14.4191 14.5396 14.6001 14.7305 14.7779 14.8268 14.9599 15.0265 15.0802 15.1077 15.2072 15.2440 15.3889 15.5044 15.6392 15.8463 15.8757 15.9356 16.0390 16.0952 16.2236 16.2635 16.3740 16.4317 16.5162 16.5993 16.7439 16.8172 16.8931 16.9527 17.0888 17.1811 17.3675 17.5653 17.5950 17.6795 17.8179 18.0605 18.1687 18.3600 18.6145 18.8125 19.0307 19.2414 19.2747 19.4400 19.5712 19.7366 19.9052 19.9456 20.1711 20.2060 20.3069 20.4067 20.4346 20.5227 20.6926 20.7588 20.8645 20.9363 21.0841 21.2137 21.3761 21.4737 21.6062 21.7014 21.7682 21.9506 22.0056 22.1713 22.3109 22.4079 22.6517 22.8853 22.9011 23.2103 23.2969 23.4937 23.5617 23.6491 23.7384 23.9191 24.0482 24.1363 24.2101 24.4559 24.5194 24.6258 24.8067 24.9823 25.0443 25.2550 25.3748 25.6970 25.8591 26.1404 26.4604 26.5004 26.6213 26.6545 26.7732 27.0248 27.1253 27.1704 27.3925 27.5220 27.6915 27.8907 27.9157 28.0800 28.2511 28.2576 28.5225 28.7117 28.8516 28.8907 29.1941 29.2241 29.2459 29.3683 29.5093 29.6742 29.8696 29.9463 30.0198 30.2839 30.3777 30.4493 30.5072 30.6618 30.9524 31.0249 31.2047 31.3628 31.4137 31.5693 31.6245 31.8940 32.0883 32.2128 32.3782 32.5255 32.6380 32.7536 32.8817 33.0163 33.0511 33.1032 33.5457 33.6667 33.7647 33.9070 34.1411 34.2544 34.3306 34.3921 34.6556 34.7958 34.9511 35.1467 35.1947 35.3688 35.5519 35.6135 35.6935 35.7788 35.9652 36.1058 36.1912 36.3572 36.4621 36.5168 36.8099 36.8843 36.9573 37.0131 37.3979 37.5174 37.6775 37.7434 37.8973 37.9408 38.1469 38.2416 38.3814 38.4477 38.6430 38.6959 38.8151 38.9346 39.0500 39.0973 39.2673 39.3321 39.5163 39.5703 39.7398 39.8075 40.2090 40.4220 40.5853 40.6237 40.7692 40.8292 41.0075 41.2311 41.3437 41.5085 41.5886 41.7182 41.9313 42.1492 42.2289 42.2898 42.4686 42.6537 42.8060 42.8965 43.0572 43.0866 43.3060 43.4952 43.6215 43.7540 43.8907 44.0974 44.1249 44.2766 44.4247 44.5036 44.5248 44.6251 44.8139 44.8438 45.1946 45.4610 45.5326 45.5997 45.7499 45.9758 46.0398 46.2007 46.2679 46.3098 46.3926 46.6679 46.7368 47.1188 47.2259 47.3665 47.5462 47.7717 47.9229 48.1771 48.4105 48.5668 48.6159 48.6206 48.8173 48.8635 49.3039 49.4518 49.6599 49.7257 49.9845 50.2427 50.3083 50.3534 50.6677 50.7698 50.8246 50.9650 51.2530 51.4095 51.5300 51.7259 51.8509 51.8844 52.2440 52.3493 52.4236 52.5158 52.6861 52.8134 52.9198 53.0832 53.1887 53.4048 53.7991 53.9594 54.1200 54.4198 54.7544 54.8276 55.2293 55.3970 55.7517 55.8120 55.9521 56.1313 56.2634 56.3912 56.7816 57.0293 57.0755 57.1292 57.3145 57.4236 57.7110 57.8837 58.2329 58.2916 58.4645 58.5775 58.6824 58.8639 59.0017 59.2249 59.2776 59.4406 59.6146 59.9004 60.1207 60.1471 60.3827 60.4681 60.7758 61.0014 61.3708 61.6775 61.7450 61.9387 62.2932 62.4800 62.7101 62.9926 63.0777 63.1955 63.3925 63.5011 63.7460 63.8716 64.0122 64.1950 64.4676 64.6617 64.7461 64.8286 65.0551 65.2296 65.4151 65.4837 65.5522 65.7251 66.2286 66.3178 66.5336 66.6204 67.0667 67.4048 67.5244 67.6616 67.7632 67.8988 68.3504 68.3676 68.5724 68.7842 68.8810 69.2265 69.2418 69.5970 69.8279 70.2925 70.5386 70.7799 71.3081 71.5239 71.9472 72.0562 72.5666 72.6327 72.9190 73.0189 73.1856 73.4728 73.6554 73.9075 74.1955 74.3313 74.5502 74.7733 74.8163 74.9615 75.2407 75.4666 75.7523 75.8620 75.9133 76.1755 76.4214 76.5622 76.8329 76.8829 77.0645 77.2985 77.5108 77.7397 77.8069 77.8838 78.0075 78.1323 78.3525 78.4480 78.6922 78.7817 78.8509 79.0122 79.1124 79.2753 79.4244 79.5623 79.6949 79.7423 79.8398 79.8724 80.0452 80.1978 80.4348 80.5083 80.6781 80.9556 81.1725 81.3478 81.4963 81.6190 81.7514 81.8861 82.0211 82.1571 82.2901 82.3708 82.5082 82.6840 82.7357 82.9275 82.9763 83.1802 83.2222 83.4124 83.6040 83.8869 83.9643 84.1276 84.1778 84.3465 84.5904 84.7236 84.8030 84.8707 85.0475 85.0824 85.2796 85.3644 85.5079 85.5547 85.6309 85.7733 85.8614 86.0101 86.1718 86.3572 86.5009 86.5409 86.6428 86.6779 87.0435 87.1805 87.3522 87.5817 87.7835 87.8658 87.9303 88.1084 88.2127 88.4119 88.5015 88.6131 88.7018 88.9362 89.0496 89.1239 89.1391 89.1851 89.2931 89.4323 89.6488 89.6984 89.7378 89.8934 89.9925 90.1137 90.5021 90.5645 90.6876 90.7964 91.1068 91.1433 91.1765 91.2915 91.5659 91.8395 91.8481 92.0623 92.1688 92.4287 92.4694 92.6403 92.7517 92.7929 92.8859 92.9560 93.1127 93.2870 93.4609 93.5623 93.6146 93.7680 93.8601 93.9870 94.0852 94.1139 94.3511 94.6182 94.8091 94.8942 94.9359 95.0011 95.0145 95.3456 95.4410 95.4707 95.5980 95.7827 95.8893 96.1604 96.3586 96.5269 96.6243 96.7829 96.9201 96.9887 97.2088 97.2934 97.4110 97.5155 97.6747 97.7797 97.8698 98.1188 98.3340 98.4373 98.5464 98.5676 98.7170 98.9167 99.0672 99.1452 99.3046 99.3710 99.5475 99.7024 100.1377 100.1801 100.5037 100.6147 100.8590 101.1011 101.3221 101.5047 101.5274 101.9990 102.1630 102.3474 102.4639 102.6964 102.8125 102.9728 103.0698 103.6369 103.8666 103.9089 104.0642 104.4958 104.6290 104.6749 104.8075 104.9973 105.0507 105.2411 105.4903 105.5335 105.6213 105.6677 105.7569 105.9470 105.9796 106.2775 106.3234 106.5441 106.6236 106.7004 106.9167 107.1547 107.2425 107.5346 107.6402 107.6979 107.7374 107.9748 108.2219 108.5460 108.5853 109.0490 109.1882 109.2272 109.4897 109.6004 109.6931 109.9849 110.0549 110.1477 110.3355 110.4514 110.4793 110.6651 110.8144 111.1932 111.2957 111.5211 111.5923 111.6691 111.8233 111.9469 112.1433 112.4283 112.7906 113.0339 113.2072 113.3196 113.4772 113.6231 113.8243 113.9119 114.2516 114.4256 114.5757 114.7094 114.9079 115.0272 115.2211 115.3320 115.5966 115.8759 116.0626 116.1895 116.3221 116.3625 116.4667 116.5540 116.6231 116.9415 116.9913 117.1503 117.2128 117.4271 117.5178 117.6894 117.8113 117.9639 118.0995 118.2015 118.3367 118.4389 118.5996 118.8074 118.8596 119.0736 119.2185 119.2773 119.6950 119.7012 120.1314 120.1497 120.2751 120.5123 120.6617 120.7814 120.9053 121.1370 121.3049 121.4207 121.6430 122.0162 122.0885 122.3299 122.6169 122.8237 123.0906 123.4286 123.5419 124.1650 124.2769 124.4139 124.5286 125.2736 125.2986 125.6385 125.7521 126.0240 126.3808 126.4434 126.5265 126.8148 127.1985 127.4958 127.8878 128.0559 128.2172 128.7535 128.9263 129.1448 129.2065 129.3139 129.3521 129.6143 129.8389 130.0094 130.1631 130.4960 130.7562 130.7736 130.9463 131.2498 131.3814 131.5453 131.6996 131.7854 132.0875 132.1913 132.2664 132.5807 132.8197 132.9359 133.2526 133.4748 134.0533 134.4076 134.6146 134.8453 135.2232 135.2801 135.4694 135.8908 136.4646 136.7121 136.9194 137.4763 137.5613 137.9875 138.1419 138.3599 138.6600 138.7807 138.9228 139.2330 139.6093 139.7558 140.1231 140.3092 140.7881 141.3067 141.3365 141.6878 142.2525 142.6822 142.8103 143.2493 143.8031 143.9923 144.1643 144.2587 144.3394 144.3775 144.7179 145.0605 145.2962 145.4162 145.6261 145.9285 146.2966 146.4293 146.7781 146.9996 147.4013 147.6439 147.6639 147.8709 148.1139 148.1932 148.4793 148.8720 149.0791 149.8061 149.9330 150.1450 150.2908 150.4095 150.8452 151.1632 151.6653 151.9523 152.1773 152.4885 152.6243 152.7579 153.2998 153.5451 154.3247 155.0414 155.2882 155.6477 155.8755 156.2005 156.5690 156.6286 156.9315 157.2357 157.5221 157.8879 158.6405 159.0170 159.3511 159.6262 159.9665 160.1506 160.5068 160.7046 161.9452 161.9960 162.3718 162.6008 163.2492 163.9033 164.2197 165.5855 167.0577 167.9961 169.1383 169.6559 171.9928 172.2026 172.4254 172.8340 174.3221 175.9619 177.4428 178.3476 178.7938 180.6483 182.2054 185.2762 186.2128 186.6501 187.2882 188.8918 189.5274 191.8753 192.4050 193.6770 195.3793 196.2362 198.7850 201.9027 204.6117 206.3590 206.6216 221.3406 221.7013 222.3940 222.9198 222.9613 223.5371 225.7484 225.9697 227.9019 229.2842 294.5011 294.7674 295.7117 297.1258 308.5383 313.3266 609.0873 618.2488 620.5106 625.9254 629.1136 630.6047 631.6394 632.2262 634.0977 634.4087 635.1265 635.4613 636.5105 636.8097 637.4938 639.4794 641.9691 643.3245 647.3165 650.6159 657.1439 657.9602 701.5983 707.6721 876.6999 1200.2570 1213.1835 1214.8021 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 -0.057217 -0.060809 -0.288299 -0.470005 -0.338050 -0.102529 0.091262 0.032668 -0.084706 -0.270285 -0.266508 -0.203569 0.416628 0.041094 0.436593 0.010587 -0.227272 -0.199381 -0.197749 0.251595 -0.118084 -0.234842 0.280258 -0.190788 -0.245441 -0.145802 -0.127898 -0.184295 0.080759 0.101382 0.102868 0.098407 0.094183 0.099605 0.093184 0.101880 0.134380 0.142575 0.146158 0.148987 0.161731 0.150771 0.159353 0.149856 0.163055 0.161608 0.162100 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 17.0572 17.0608 8.2883 8.4700 8.3381 7.1025 5.9087 5.9673 6.0847 6.2703 6.2665 6.2036 5.5834 5.9589 5.5634 5.9894 6.2273 6.1994 6.1977 5.7484 6.1181 6.2348 5.7197 6.1908 6.2454 6.1458 6.1279 6.1843 0.9192 0.8986 0.8971 0.9016 0.9058 0.9004 0.9068 0.8981 0.8656 0.8574 0.8538 0.8510 0.8383 0.8492 0.8406 0.8501 0.8369 0.8384 0.8379 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 -0.0572 -0.0608 -0.2883 -0.4700 -0.3381 -0.1025 0.0913 0.0327 -0.0847 -0.2703 -0.2665 -0.2036 0.4166 0.0411 0.4366 0.0106 -0.2273 -0.1994 -0.1977 0.2516 -0.1181 -0.2348 0.2803 -0.1908 -0.2454 -0.1458 -0.1279 -0.1843 0.0808 0.1014 0.1029 0.0984 0.0942 0.0996 0.0932 0.1019 0.1344 0.1426 0.1462 0.1490 0.1617 0.1508 0.1594 0.1499 0.1631 0.1616 0.1621 1.2681 1.2445 2.1367 2.0400 2.0694 3.1069 3.7235 3.8682 3.8697 3.9048 3.9101 3.9004 4.1549 4.2100 3.7084 3.5992 4.0806 3.9528 3.9503 3.7561 3.9027 4.0059 3.6797 3.9116 4.0103 3.8834 3.8792 3.8970 1.0475 1.0317 0.9985 1.0003 1.0179 1.0011 1.0052 1.0005 1.0166 1.0160 1.0137 1.0069 0.9885 1.0043 0.9958 1.0063 0.9889 0.9881 0.9890 1.2681 1.2445 2.1367 2.0400 2.0694 3.1069 3.7235 3.8682 3.8697 3.9048 3.9101 3.9004 4.1549 4.2100 3.7084 3.5992 4.0806 3.9528 3.9503 3.7561 3.9027 4.0059 3.6797 3.9116 4.0103 3.8834 3.8792 3.8970 1.0475 1.0317 0.9985 1.0003 1.0179 1.0011 1.0052 1.0005 1.0166 1.0160 1.0137 1.0069 0.9885 1.0043 0.9958 1.0063 0.9889 0.9881 0.9890 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.1850 1.1597 1.1494 0.8335 1.8640 0.9697 0.9102 3.0527 0.9008 0.8619 0.9489 0.9511 0.9147 1.0382 0.9923 1.0373 1.0161 0.9923 0.9884 0.9867 0.9869 0.9878 0.9940 1.8546 0.9513 0.8978 0.9297 0.9782 1.3430 1.3577 1.3990 0.9533 1.4246 0.9830 1.3726 1.4446 0.9812 0.9825 1.3485 1.3913 1.4195 0.9718 1.4245 0.9831 1.4070 0.9768 1.4065 0.9783 0.9813 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 -0.023259041 -2050.696550989841 5.83249 -6.19518 -0.36269 30.74923 -30.51266 0.23658 -21.99687 20.43343 -1.56344 1.62230 4.12356