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:-4.3926,-.6439,-1.3848;-4.2545,-2.1054,-3.8663;1.5939,-1.8217,.2258;-.1753,-.8744,1.2158;1.6222,3.8811,.0901;4.7209,-2.1751,1.2064;-1.4626,-3.6336,.2734;-1.9824,-2.4585,-.501;-.4867,-2.6566,-.3559;-1.6837,-3.6426,1.7649;-1.4954,-5.014,-.3357;-2.5866,-2.5993,-1.8304;.276,-1.6892,.4504;-3.6041,-1.8804,-2.2873;2.463,-.9005,.8841;2.6406,.3542,.066;3.7249,-1.6207,1.0543;2.0594,1.5337,.5141;3.3284,.3125,-1.141;2.1864,2.6866,-.2516;3.4379,1.4694,-1.8971;2.8754,2.657,-1.4581;1.242,4.1252,1.3905;-.0682,4.5177,1.6142;2.1544,4.044,2.4343;-.4698,4.8392,2.9039;1.7361,4.3544,3.7199;.4264,4.7522,3.9598;-2.3897,-1.6646,.1143;.0435,-3.0392,-1.2206;-1.7383,-2.6464,2.1991;-.8861,-4.1915,2.2691;-2.6248,-4.1476,1.9891;-2.4894,-5.4521,-.2299;-.7887,-5.6666,.179;-1.2342,-5.023,-1.3929;-2.1715,-3.3398,-2.5033;2.096,-.6571,1.8855;1.5159,1.5394,1.4501;3.781,-.6069,-1.4915;3.9743,1.4514,-2.8363;2.9673,3.56,-2.0482;-.7645,4.5787,.7872;3.1786,3.7438,2.2498;-1.491,5.151,3.0805;2.4424,4.2895,4.5371;.1083,4.9959,4.9646; 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 2722.3632417450 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 7.222e-06 Time for diagonalization 0.300 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.257 sec Total time needed 0.562 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:-4.3926,-.6439,-1.3848;-4.2545,-2.1054,-3.8663;1.5939,-1.8217,.2258;-.1753,-.8744,1.2158;1.6222,3.8811,.0901;4.7209,-2.1751,1.2064;-1.4626,-3.6336,.2734;-1.9824,-2.4585,-.501;-.4867,-2.6566,-.3559;-1.6837,-3.6426,1.7649;-1.4954,-5.014,-.3357;-2.5866,-2.5993,-1.8304;.276,-1.6892,.4504;-3.6041,-1.8804,-2.2873;2.463,-.9005,.8841;2.6406,.3542,.066;3.7249,-1.6207,1.0543;2.0594,1.5337,.5141;3.3284,.3125,-1.141;2.1864,2.6866,-.2516;3.4379,1.4694,-1.8971;2.8754,2.657,-1.4581;1.242,4.1252,1.3905;-.0682,4.5177,1.6142;2.1544,4.044,2.4343;-.4698,4.8392,2.9039;1.7361,4.3544,3.7199;.4264,4.7522,3.9598;-2.3897,-1.6646,.1143;.0435,-3.0392,-1.2206;-1.7383,-2.6464,2.1991;-.8861,-4.1915,2.2691;-2.6248,-4.1476,1.9891;-2.4894,-5.4521,-.2299;-.7887,-5.6666,.179;-1.2342,-5.023,-1.3929;-2.1715,-3.3398,-2.5033;2.096,-.6571,1.8855;1.5159,1.5394,1.4501;3.781,-.6069,-1.4915;3.9743,1.4514,-2.8363;2.9673,3.56,-2.0482;-.7645,4.5787,.7872;3.1786,3.7438,2.2498;-1.491,5.151,3.0805;2.4424,4.2895,4.5371;.1083,4.9959,4.9646; 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:-4.3926,-.6439,-1.3848;-4.2545,-2.1054,-3.8663;1.5939,-1.8217,.2258;-.1753,-.8744,1.2158;1.6222,3.8811,.0901;4.7209,-2.1751,1.2064;-1.4626,-3.6336,.2734;-1.9824,-2.4585,-.501;-.4867,-2.6566,-.3559;-1.6837,-3.6426,1.7649;-1.4954,-5.014,-.3357;-2.5866,-2.5993,-1.8304;.276,-1.6892,.4504;-3.6041,-1.8804,-2.2873;2.463,-.9005,.8841;2.6406,.3542,.066;3.7249,-1.6207,1.0543;2.0594,1.5337,.5141;3.3284,.3125,-1.141;2.1864,2.6866,-.2516;3.4379,1.4694,-1.8971;2.8754,2.657,-1.4581;1.242,4.1252,1.3905;-.0682,4.5177,1.6142;2.1544,4.044,2.4343;-.4698,4.8392,2.9039;1.7361,4.3544,3.7199;.4264,4.7522,3.9598;-2.3897,-1.6646,.1143;.0435,-3.0392,-1.2206;-1.7383,-2.6464,2.1991;-.8861,-4.1915,2.2691;-2.6248,-4.1476,1.9891;-2.4894,-5.4521,-.2299;-.7887,-5.6666,.179;-1.2342,-5.023,-1.3929;-2.1715,-3.3398,-2.5033;2.096,-.6571,1.8855;1.5159,1.5394,1.4501;3.781,-.6069,-1.4915;3.9743,1.4514,-2.8363;2.9673,3.56,-2.0482;-.7645,4.5787,.7872;3.1786,3.7438,2.2498;-1.491,5.151,3.0805;2.4424,4.2895,4.5371;.1083,4.9959,4.9646; 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 2774 GEPOL Volume 2946.2351 GEPOL Surface-area 1651.5988 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -2050.67292308 2722.36324174 -4773.03616483 -8220.38277920 3447.34661438 -0.03557091 -4095.11990319 2044.44698011 2.00304529 107.999987618211 107.999987618211 215.999975236421 -151.859411869470 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 -2765.6571 -2765.6150 -525.2371 -524.6797 -523.4419 -392.9610 -283.7580 -282.8043 -282.7744 -281.7567 -281.5156 -281.3105 -280.6073 -280.5259 -280.3644 -280.3276 -280.2980 -280.0073 -279.9605 -279.8650 -279.8627 -279.8394 -279.8283 -279.8065 -279.7742 -279.6844 -279.2691 -279.2403 -260.9261 -260.8832 -199.7671 -199.7262 -199.5216 -199.5155 -199.4764 -199.4729 -34.1335 -32.9738 -31.5900 -28.4793 -28.4199 -27.6373 -27.1824 -26.6884 -26.0018 -25.4086 -24.1386 -24.0875 -23.7412 -23.6647 -23.1847 -22.8740 -21.9380 -21.2309 -20.6136 -20.0076 -19.7107 -19.3249 -19.0633 -18.4486 -18.1602 -18.0448 -17.2754 -17.0667 -16.9795 -16.5004 -16.2082 -16.1307 -15.9900 -15.9172 -15.7753 -15.3164 -15.1381 -14.8116 -14.6703 -14.5473 -14.3160 -14.2636 -14.1110 -14.0193 -13.8933 -13.7244 -13.6470 -13.3897 -13.2353 -13.0467 -12.9533 -12.8831 -12.7964 -12.7341 -12.5192 -12.3959 -12.2248 -12.1571 -12.1095 -11.8768 -11.7482 -11.7254 -11.4369 -11.4103 -11.2021 -10.8421 -10.2716 -9.7092 -9.4877 -9.3947 -8.8909 -8.5667 0.9329 1.3918 1.4555 1.6635 1.9748 2.1313 2.5051 2.5724 2.9527 3.2185 3.4013 3.8097 3.9579 4.2126 4.2517 4.4985 4.5171 4.6775 4.7222 4.8053 4.9442 4.9913 5.1011 5.2243 5.3262 5.4556 5.5618 5.7950 5.8632 5.9232 6.0797 6.1227 6.2211 6.2494 6.3978 6.5444 6.7101 6.8903 6.9366 6.9846 7.1621 7.4664 7.5410 7.5823 7.6928 7.7530 7.8395 7.9361 7.9457 8.0140 8.0986 8.1514 8.2160 8.3350 8.3970 8.6146 8.7256 8.8023 8.8339 8.8805 8.9574 9.1317 9.3543 9.4103 9.5064 9.5522 9.6421 9.8502 9.8970 9.9794 10.1333 10.2466 10.4810 10.5222 10.5958 10.6582 10.7579 10.8358 10.9923 11.0330 11.2201 11.2568 11.2807 11.4416 11.4801 11.5927 11.6835 11.6942 11.8107 11.8700 11.9115 11.9854 12.0809 12.2415 12.2557 12.3786 12.5260 12.6849 12.7318 12.7953 12.8953 12.9201 13.0318 13.1338 13.1927 13.3149 13.3352 13.5047 13.7016 13.7208 13.8181 13.8649 13.8993 14.0154 14.1114 14.1499 14.2182 14.3912 14.5224 14.5754 14.5895 14.7121 14.8046 14.9439 15.0469 15.1144 15.2272 15.3120 15.4313 15.4618 15.6011 15.6786 15.8081 15.8960 15.9337 15.9883 16.0168 16.2194 16.3111 16.3835 16.4649 16.4894 16.6312 16.6961 16.9422 16.9877 17.0308 17.1515 17.3220 17.5147 17.6385 17.6961 17.9133 18.0548 18.1093 18.2571 18.4382 18.7422 18.8788 18.9738 19.1025 19.1949 19.3423 19.5579 19.6967 19.7254 19.8832 20.0771 20.1230 20.1408 20.3985 20.4431 20.5680 20.6807 20.7491 21.0349 21.0560 21.1458 21.2616 21.3993 21.4153 21.4988 21.6253 21.7506 21.8308 21.9404 22.2024 22.3251 22.4287 22.6523 22.8371 22.9110 23.0517 23.2089 23.5100 23.5617 23.7057 23.7736 23.9285 24.0790 24.1316 24.2315 24.4024 24.5185 24.6687 24.7634 24.8851 25.0445 25.0753 25.2896 25.4511 25.7519 26.0912 26.1920 26.3368 26.4454 26.5206 26.6479 26.9303 27.1663 27.3823 27.4550 27.6365 27.8268 28.0289 28.0981 28.1556 28.3581 28.4950 28.6184 28.7033 28.8443 28.8874 29.0282 29.2565 29.3339 29.4755 29.5210 29.7456 29.8161 29.8438 30.0395 30.0542 30.3167 30.4611 30.5432 30.6040 30.8584 30.9599 31.1254 31.3937 31.4519 31.5196 31.8674 32.0308 32.1383 32.1862 32.5053 32.5842 32.6799 32.7364 32.8294 32.9277 33.0492 33.3335 33.4184 33.6134 33.6432 33.7640 33.9490 34.1471 34.2964 34.4174 34.5638 34.7212 34.9178 35.0705 35.1890 35.2501 35.4933 35.5377 35.7811 35.8143 36.0100 36.0634 36.3202 36.4301 36.5437 36.6242 36.7116 36.8003 36.9827 37.0418 37.3194 37.4095 37.5686 37.6245 37.7416 37.8536 37.9964 38.0872 38.3142 38.4025 38.5596 38.6148 38.7125 38.8871 39.0879 39.1405 39.2429 39.3463 39.4437 39.6401 39.8457 39.9361 40.2556 40.3008 40.4891 40.6235 40.7508 40.8843 41.0064 41.1607 41.4077 41.4912 41.7398 41.9028 42.0428 42.1453 42.2312 42.3875 42.4711 42.4968 42.5990 42.8137 42.8784 42.9686 43.1266 43.3610 43.6368 43.8269 43.9573 44.0865 44.1503 44.2241 44.3787 44.4128 44.5352 44.6190 44.6833 44.8697 45.1807 45.3642 45.4570 45.5771 45.7963 45.8866 45.9660 46.1514 46.3141 46.5026 46.6397 46.7634 46.8099 47.1529 47.3376 47.4480 47.6774 47.8323 48.0056 48.1081 48.2899 48.3290 48.5762 48.6443 48.7345 48.8732 49.2683 49.4164 49.6825 49.9794 50.1013 50.1975 50.3876 50.5322 50.6831 50.7280 50.8827 51.0323 51.1545 51.3496 51.4995 51.5439 51.7163 51.9073 52.0161 52.2230 52.3769 52.4067 52.5865 52.6629 52.8732 53.0265 53.2192 53.3767 53.6254 53.9053 54.1009 54.5952 54.7420 54.9296 55.2697 55.3250 55.5046 55.9443 56.0202 56.2363 56.3089 56.5389 56.7445 56.9819 57.0448 57.1465 57.2229 57.4042 57.6379 57.7011 57.9762 58.2145 58.3466 58.7145 58.8013 58.8770 58.9807 59.1937 59.3325 59.5383 59.7633 59.8104 60.0553 60.2243 60.3003 60.4697 60.7822 61.0140 61.4423 61.5941 61.6916 61.8098 62.1650 62.5546 62.5750 62.7120 62.9923 63.2093 63.2982 63.3772 63.5028 63.7594 63.9650 64.0799 64.2518 64.4450 64.7705 64.7993 65.0031 65.4058 65.5126 65.6124 65.7811 66.0157 66.0383 66.3265 66.4801 66.6765 67.0284 67.2184 67.4897 67.5460 67.6942 67.8044 67.9713 68.1750 68.4867 68.7317 68.7692 68.9931 69.2255 69.4503 69.6296 70.2423 70.7558 71.0300 71.4767 71.8106 71.8692 72.1171 72.4165 72.7479 72.8899 73.1240 73.2895 73.5417 73.7419 73.8469 74.0410 74.3114 74.4443 74.6281 74.8866 74.9388 75.2710 75.3009 75.5535 75.6671 75.9380 76.1116 76.5236 76.6704 76.8083 76.8928 77.2104 77.2896 77.4973 77.6583 77.7384 77.8870 78.1966 78.2334 78.3710 78.4433 78.5883 78.7557 78.8534 78.9750 79.1429 79.3322 79.4159 79.5823 79.6742 79.6967 79.9337 79.9660 80.0211 80.1647 80.2994 80.5723 80.7552 80.9551 81.0765 81.3237 81.5619 81.6317 81.7954 82.0641 82.1831 82.3298 82.3832 82.5269 82.6066 82.6712 82.7778 82.8380 82.9268 83.1037 83.2117 83.3991 83.6904 83.9151 84.1943 84.2392 84.3196 84.4392 84.4989 84.7064 84.7209 84.7981 84.9550 85.1843 85.2871 85.3722 85.5199 85.6184 85.7502 85.8114 85.9812 86.1278 86.2119 86.2914 86.3972 86.4899 86.5446 86.6581 86.9127 87.1070 87.2491 87.4626 87.5659 87.7753 87.9050 87.9167 88.2617 88.3949 88.4222 88.5394 88.7372 88.8694 88.9741 89.1032 89.1665 89.2876 89.4890 89.5604 89.6420 89.7448 89.7505 89.9033 89.9653 90.0261 90.4486 90.5463 90.6540 90.9069 90.9308 91.0128 91.3296 91.4636 91.6438 91.8579 91.9577 92.0793 92.2828 92.3263 92.4648 92.6508 92.6854 92.7395 92.9437 93.0402 93.1072 93.1280 93.3746 93.5001 93.6365 93.8042 93.8783 93.9494 94.0417 94.1618 94.2427 94.3783 94.5468 94.6977 94.8594 94.9134 95.0394 95.1652 95.2950 95.4392 95.5747 95.7026 95.8423 96.0495 96.2400 96.4476 96.7162 96.8019 96.9059 96.9826 97.1485 97.3170 97.4112 97.5642 97.7039 97.8219 97.9022 98.0613 98.2068 98.4228 98.5513 98.5761 98.6492 98.7681 98.9593 99.1549 99.2098 99.3730 99.5391 99.9697 100.3314 100.4819 100.5977 100.8944 100.9289 101.0455 101.1945 101.4147 101.7135 101.8807 102.0767 102.3290 102.3567 102.5530 102.6957 102.9913 103.2633 103.3643 103.8047 103.8421 104.1067 104.3222 104.6830 104.7251 104.8896 104.9258 105.0434 105.2854 105.4114 105.4970 105.5633 105.7037 105.8457 105.9403 106.0072 106.1452 106.3275 106.4505 106.6100 106.6647 107.0146 107.0703 107.1919 107.4227 107.6861 107.7035 107.7102 108.0824 108.3192 108.3793 108.5896 109.0073 109.1703 109.3058 109.4345 109.5014 109.5986 109.9935 110.1043 110.2678 110.2881 110.4848 110.6259 110.7264 110.9105 111.0260 111.1736 111.3577 111.5301 111.9213 112.0059 112.1022 112.3076 112.4368 112.7486 112.9673 113.0510 113.2576 113.3907 113.4621 113.7845 113.8193 114.1081 114.3876 114.4525 114.6356 114.7229 114.9703 115.4060 115.4552 115.5524 115.6383 115.8967 116.0243 116.2516 116.4883 116.5767 116.6535 116.8322 116.8701 116.9238 117.1866 117.3437 117.4127 117.6127 117.7443 117.8143 117.9343 118.2646 118.2745 118.4120 118.4311 118.5571 118.7280 118.8021 118.9507 119.1660 119.2412 119.4783 119.6867 119.9533 120.1625 120.2836 120.3793 120.6397 120.8157 120.9999 121.0988 121.4112 121.6404 121.8875 121.9938 122.1495 122.2782 122.5955 122.7317 122.9876 123.4897 123.7142 123.8614 124.0394 124.1783 124.4600 124.8274 125.4764 125.5834 125.7778 126.1581 126.3571 126.5101 126.6807 126.8273 127.3607 127.5965 127.8101 128.0238 128.1845 128.6017 128.8814 129.0065 129.1349 129.3617 129.4933 129.7457 129.8916 129.9565 130.1300 130.3051 130.6662 130.8231 131.0199 131.0443 131.2741 131.4864 131.6895 131.9645 132.1406 132.1533 132.5451 132.6500 132.7837 132.9704 133.4315 133.5211 134.1429 134.4444 134.6594 135.0214 135.1817 135.2270 135.4375 135.7650 136.5855 136.8249 136.9661 137.4021 137.5646 137.9011 138.3197 138.3976 138.6188 138.8618 139.0241 139.1005 139.4710 139.7581 139.7967 140.7918 141.2563 141.2774 141.5979 142.0123 142.1746 142.5471 142.8881 143.2828 143.8456 143.8752 144.0697 144.2075 144.2733 144.3274 144.6867 144.9810 145.2356 145.4891 145.6143 145.7528 146.1773 146.5048 146.6194 147.0458 147.2966 147.5658 147.6806 147.8544 148.1822 148.3481 148.5530 148.8380 149.0981 149.6701 149.7736 149.9745 150.3025 150.4348 150.9112 151.1936 151.6021 151.7300 152.1309 152.3767 152.4768 152.7420 153.4196 154.0041 154.4279 154.5260 154.9153 155.5655 155.9964 156.3300 156.5987 156.8255 156.9456 157.3967 157.4637 157.8314 158.7896 159.1026 159.4135 159.4883 159.8084 160.0297 160.2999 160.6156 161.6743 161.8881 162.2965 162.7421 163.4519 163.8545 164.4866 165.1865 166.9709 168.1479 168.3334 170.0076 171.9090 172.1488 172.7473 173.2121 174.5457 175.7768 177.0567 178.2461 178.7963 181.3448 182.1541 185.1344 185.8983 186.4996 187.2726 188.8320 189.5925 191.5509 192.1870 193.8556 195.4640 196.1410 198.6012 201.5512 204.4698 206.5208 206.6589 221.3300 221.6918 222.3906 222.9257 222.9823 223.5294 225.7613 225.9945 227.9274 229.2830 294.5033 294.7704 295.7227 297.1573 308.5520 313.3217 609.1807 618.6814 620.2770 625.9454 629.1666 630.4975 631.6556 632.4334 634.0854 634.3543 635.1804 635.4553 636.4854 636.7144 637.4038 639.4493 641.9950 642.8167 647.4239 650.5766 657.0681 657.9843 701.5641 707.7325 876.4396 1199.8267 1212.6500 1214.9171 -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 -0.057821 -0.061193 -0.279673 -0.472331 -0.333419 -0.102921 0.084032 0.025695 -0.084637 -0.261200 -0.266540 -0.201469 0.427843 0.042507 0.410277 -0.024869 -0.215832 -0.167499 -0.223648 0.300305 -0.123612 -0.239406 0.277040 -0.232208 -0.200481 -0.131509 -0.142125 -0.178243 0.077756 0.101696 0.092429 0.101033 0.099835 0.102370 0.099047 0.093691 0.133205 0.137991 0.139122 0.145633 0.162294 0.149615 0.149502 0.161149 0.161348 0.163137 0.162082 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 17.0578 17.0612 8.2797 8.4723 8.3334 7.1029 5.9160 5.9743 6.0846 6.2612 6.2665 6.2015 5.5722 5.9575 5.5897 6.0249 6.2158 6.1675 6.2236 5.6997 6.1236 6.2394 5.7230 6.2322 6.2005 6.1315 6.1421 6.1782 0.9222 0.8983 0.9076 0.8990 0.9002 0.8976 0.9010 0.9063 0.8668 0.8620 0.8609 0.8544 0.8377 0.8504 0.8505 0.8389 0.8387 0.8369 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 -0.0578 -0.0612 -0.2797 -0.4723 -0.3334 -0.1029 0.0840 0.0257 -0.0846 -0.2612 -0.2665 -0.2015 0.4278 0.0425 0.4103 -0.0249 -0.2158 -0.1675 -0.2236 0.3003 -0.1236 -0.2394 0.2770 -0.2322 -0.2005 -0.1315 -0.1421 -0.1782 0.0778 0.1017 0.0924 0.1010 0.0998 0.1024 0.0990 0.0937 0.1332 0.1380 0.1391 0.1456 0.1623 0.1496 0.1495 0.1611 0.1613 0.1631 0.1621 1.2674 1.2437 2.1368 2.0349 2.0762 3.1072 3.7549 3.8631 3.8332 3.9082 3.9079 3.9047 4.1692 4.2078 3.7176 3.6837 4.0704 3.8989 3.9930 3.7240 3.9121 4.0110 3.6711 4.0122 3.9358 3.8784 3.8785 3.8939 1.0515 1.0308 1.0170 0.9998 1.0000 1.0004 1.0014 1.0053 1.0178 1.0202 1.0214 1.0076 0.9885 1.0058 1.0056 0.9949 0.9884 0.9887 0.9891 1.2674 1.2437 2.1368 2.0349 2.0762 3.1072 3.7549 3.8631 3.8332 3.9082 3.9079 3.9047 4.1692 4.2078 3.7176 3.6837 4.0704 3.8989 3.9930 3.7240 3.9121 4.0110 3.6711 4.0122 3.9358 3.8784 3.8785 3.8939 1.0515 1.0308 1.0170 0.9998 1.0000 1.0004 1.0014 1.0053 1.0178 1.0202 1.0214 1.0076 0.9885 1.0058 1.0056 0.9949 0.9884 0.9887 0.9891 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1827 1.1590 1.1584 0.8415 1.8632 0.9961 0.8920 3.0558 0.9099 0.8493 0.9605 0.9516 0.9118 1.0447 0.9885 1.0405 1.0159 0.9818 0.9930 0.9872 0.9922 0.9873 0.9878 1.8542 0.9504 0.9093 0.9198 0.9849 1.3533 1.3803 1.3669 0.9524 1.4376 0.9750 1.3662 1.4418 0.9817 0.9843 1.3960 1.3543 1.4195 0.9833 1.4206 0.9750 1.4076 0.9778 1.4043 0.9762 0.9807 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 -0.022871959 -2050.695795040881 15.40861 -15.92894 -0.52034 -2.93608 2.47967 -0.45641 20.15491 -20.03725 0.11766 0.70207 1.78453