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:.7932,-3.6394,-2.2856;3.5517,-4.478,-2.432;-1.0397,-.4514,-.944;-1.3864,-1.6493,.9107;-1.5124,4.1914,1.0596;-2.8809,.4224,-3.5314;1.7166,-1.3603,1.2994;1.4736,-2.6238,.5498;.8382,-1.3412,.0565;1.1231,-1.2106,2.6776;3.0422,-.6565,1.1398;2.5249,-3.263,-.2728;-.6232,-1.1935,.0996;2.3178,-3.7289,-1.4962;-2.4234,-.164,-1.0265;-2.8303,1.008,-.1598;-2.6633,.1583,-2.4352;-1.9336,2.0414,.0737;-4.1235,1.0659,.3421;-2.342,3.1323,.8296;-4.5215,2.1739,1.0753;-3.6345,3.2083,1.329;-.2038,3.9538,1.3925;.1373,3.0356,2.3781;.7714,4.7025,.751;1.4721,2.8746,2.7196;2.1028,4.5346,1.1068;2.4595,3.6191,2.0869;.7847,-3.319,1.0245;1.3011,-.8916,-.8142;.8689,-.1693,2.8836;1.8585,-1.5225,3.4217;.2313,-1.8134,2.8309;3.7832,-1.0695,1.827;2.9369,.4061,1.3671;3.4428,-.7363,.1285;3.5166,-3.3742,.1515;-3.0318,-1.0412,-.7821;-.9306,2.0084,-.334;-4.8166,.2546,.1585;-5.5286,2.2268,1.4674;-3.9395,4.0693,1.9101;-.627,2.4593,2.8851;.4902,5.4132,-.0161;1.7387,2.167,3.4941;2.8639,5.1207,.608;3.4982,3.4901,2.3616; 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 2840.4427094022 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 6.769e-06 Time for diagonalization 0.596 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.577 sec Total time needed 1.188 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:.7932,-3.6394,-2.2856;3.5517,-4.478,-2.432;-1.0397,-.4514,-.944;-1.3864,-1.6493,.9107;-1.5124,4.1914,1.0596;-2.8809,.4224,-3.5315;1.7166,-1.3603,1.2994;1.4736,-2.6238,.5498;.8382,-1.3412,.0565;1.1231,-1.2106,2.6776;3.0422,-.6565,1.1398;2.5249,-3.263,-.2728;-.6232,-1.1935,.0996;2.3178,-3.7289,-1.4962;-2.4234,-.164,-1.0265;-2.8303,1.0081,-.1598;-2.6633,.1583,-2.4352;-1.9336,2.0414,.0737;-4.1235,1.0659,.3421;-2.342,3.1323,.8296;-4.5215,2.1739,1.0753;-3.6345,3.2082,1.329;-.2038,3.9538,1.3925;.1373,3.0356,2.3781;.7714,4.7025,.751;1.4721,2.8746,2.7196;2.1028,4.5346,1.1068;2.4595,3.6191,2.0869;.7847,-3.319,1.0245;1.3011,-.8916,-.8142;.8689,-.1693,2.8836;1.8585,-1.5225,3.4217;.2313,-1.8134,2.8309;3.7832,-1.0695,1.827;2.9369,.4061,1.3671;3.4428,-.7363,.1285;3.5166,-3.3742,.1515;-3.0318,-1.0412,-.7821;-.9306,2.0084,-.334;-4.8166,.2546,.1585;-5.5286,2.2268,1.4674;-3.9395,4.0693,1.9101;-.627,2.4593,2.8851;.4902,5.4132,-.0161;1.7387,2.167,3.4941;2.8639,5.1207,.608;3.4982,3.4901,2.3616; 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:.7932,-3.6394,-2.2856;3.5517,-4.478,-2.432;-1.0397,-.4514,-.944;-1.3864,-1.6493,.9107;-1.5124,4.1914,1.0596;-2.8809,.4224,-3.5314;1.7166,-1.3603,1.2994;1.4736,-2.6238,.5498;.8382,-1.3412,.0565;1.1231,-1.2106,2.6776;3.0422,-.6565,1.1398;2.5249,-3.263,-.2728;-.6232,-1.1935,.0996;2.3178,-3.7289,-1.4962;-2.4234,-.164,-1.0265;-2.8303,1.008,-.1598;-2.6633,.1583,-2.4352;-1.9336,2.0414,.0737;-4.1235,1.0659,.3421;-2.342,3.1323,.8296;-4.5215,2.1739,1.0753;-3.6345,3.2083,1.329;-.2038,3.9538,1.3925;.1373,3.0356,2.3781;.7714,4.7025,.751;1.4721,2.8746,2.7196;2.1028,4.5346,1.1068;2.4595,3.6191,2.0869;.7847,-3.319,1.0245;1.3011,-.8916,-.8142;.8689,-.1693,2.8836;1.8585,-1.5225,3.4217;.2313,-1.8134,2.8309;3.7832,-1.0695,1.827;2.9369,.4061,1.3671;3.4428,-.7363,.1285;3.5166,-3.3742,.1515;-3.0318,-1.0412,-.7821;-.9306,2.0084,-.334;-4.8166,.2546,.1585;-5.5286,2.2268,1.4674;-3.9395,4.0693,1.9101;-.627,2.4593,2.8851;.4902,5.4132,-.0161;1.7387,2.167,3.4941;2.8639,5.1207,.608;3.4982,3.4901,2.3616; 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 2771 GEPOL Volume 2959.5925 GEPOL Surface-area 1639.9680 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 1.0s -2050.68328747 2840.44270940 -4891.12599687 -8456.17435124 3565.04835437 -0.03086070 -4095.16377688 2044.48048942 2.00303392 108.000080534685 108.000080534685 216.000161069370 -151.864403793071 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 -2765.7010 -2765.6742 -525.2106 -524.6141 -523.3870 -392.9043 -283.7009 -282.8782 -282.8411 -281.7003 -281.5487 -281.2446 -280.5720 -280.5500 -280.3766 -280.3578 -280.2591 -280.0129 -279.9967 -279.9066 -279.8796 -279.8647 -279.8503 -279.8081 -279.7634 -279.6840 -279.3234 -279.2434 -260.9695 -260.9424 -199.8105 -199.7856 -199.5678 -199.5561 -199.5362 -199.5314 -34.1542 -32.9915 -31.5753 -28.5110 -28.4434 -27.6207 -27.1972 -26.6885 -26.0584 -25.4138 -24.1568 -24.0800 -23.7140 -23.6836 -23.1953 -22.8976 -21.9535 -21.2966 -20.5902 -20.0186 -19.7452 -19.3032 -19.0579 -18.4892 -18.1061 -17.8247 -17.5249 -17.1384 -16.9348 -16.3818 -16.1714 -16.1227 -16.0565 -15.8834 -15.8237 -15.6529 -15.0870 -14.8456 -14.7391 -14.6557 -14.3585 -14.3074 -14.1580 -14.0634 -13.8768 -13.6547 -13.6156 -13.3752 -13.2664 -13.0384 -12.9674 -12.8621 -12.7261 -12.6820 -12.5569 -12.4297 -12.2879 -12.1717 -12.0591 -12.0078 -11.7827 -11.6344 -11.4340 -11.2592 -10.8036 -10.6616 -10.3694 -9.7225 -9.4765 -9.3948 -9.2475 -8.5880 0.9900 1.3123 1.4264 1.6265 1.9093 2.0940 2.4479 2.5827 2.9450 3.1343 3.5110 3.5841 3.8143 4.0649 4.1225 4.1606 4.2981 4.4731 4.5791 4.6738 4.7813 4.9617 5.1727 5.2418 5.4119 5.4938 5.5900 5.7788 5.9198 6.0334 6.0776 6.1093 6.3060 6.4167 6.4817 6.5283 6.7466 6.8681 6.9199 7.1256 7.3463 7.3705 7.5765 7.5958 7.6991 7.8111 7.9021 8.0147 8.0398 8.2161 8.2870 8.3275 8.4131 8.4825 8.5479 8.6397 8.7060 8.9003 8.9185 9.0919 9.2276 9.3066 9.3992 9.4499 9.6388 9.6904 9.7314 9.7959 10.0186 10.0985 10.2196 10.3842 10.3966 10.5521 10.5782 10.7226 10.8028 10.9536 11.0613 11.1353 11.1470 11.3845 11.4469 11.4871 11.5701 11.6504 11.7360 11.7646 11.8476 12.0242 12.0323 12.0614 12.2417 12.3164 12.4175 12.6353 12.7352 12.8268 12.9118 12.9611 13.0378 13.1469 13.2265 13.3132 13.4930 13.5299 13.6580 13.7067 13.8263 13.8587 14.0404 14.1436 14.1717 14.2259 14.3107 14.4620 14.5225 14.6085 14.6763 14.7143 14.7848 14.9158 14.9914 15.1326 15.1777 15.2084 15.3071 15.4350 15.4655 15.5513 15.6567 15.7821 15.8935 15.9737 16.0563 16.1602 16.1916 16.2976 16.4730 16.6044 16.6438 16.8315 16.9489 16.9948 17.1161 17.1886 17.3436 17.5337 17.6351 17.7082 17.8430 18.0229 18.1263 18.3596 18.3965 18.5423 18.5945 18.8744 18.9180 19.0709 19.2521 19.3471 19.6091 19.7601 19.8150 20.0908 20.1740 20.2987 20.3721 20.5600 20.5867 20.6734 20.7724 20.9641 21.0312 21.0477 21.1867 21.2768 21.4320 21.5174 21.6007 21.7440 21.9529 22.0213 22.1315 22.1933 22.2563 22.5074 22.6593 22.8883 22.9049 23.1639 23.2443 23.3992 23.4789 23.7502 23.8595 23.9643 24.0091 24.2603 24.3747 24.4881 24.7743 24.8180 24.9739 25.0711 25.1883 25.4888 25.5915 25.8283 26.0493 26.1309 26.2173 26.3820 26.5560 26.6722 26.9228 27.0528 27.1933 27.2817 27.4162 27.5211 27.7958 27.9833 28.0358 28.2139 28.4296 28.6294 28.6771 28.7552 28.9371 29.0950 29.2389 29.2890 29.5120 29.6021 29.6873 29.7786 29.9333 29.9975 30.1957 30.3135 30.4132 30.6211 30.7040 30.8929 31.0012 31.1974 31.3309 31.4685 31.6487 31.7506 31.8791 32.1144 32.2382 32.3279 32.5374 32.6174 32.6791 32.8363 32.9270 33.0776 33.1456 33.2279 33.3289 33.5338 33.6260 33.8207 34.0049 34.1477 34.2022 34.2966 34.5416 34.6161 34.9059 34.9794 35.1945 35.3052 35.3618 35.6248 35.8465 35.9062 35.9663 36.1847 36.3304 36.3682 36.7061 36.8305 36.9969 37.0719 37.1247 37.2734 37.4819 37.6736 37.7981 37.9305 38.0038 38.1642 38.2030 38.3073 38.3839 38.5138 38.6724 38.7186 38.8108 38.9791 39.1231 39.1700 39.1822 39.4524 39.5199 39.7846 39.8614 39.9889 40.0620 40.3651 40.4865 40.6171 40.7483 40.8639 40.9011 41.1149 41.2384 41.4041 41.5314 41.7560 42.0820 42.1182 42.2723 42.4009 42.6122 42.7327 42.7656 43.0489 43.1431 43.2244 43.2721 43.5091 43.6376 43.8270 43.8891 44.0091 44.1638 44.3151 44.4120 44.6726 44.8098 44.9235 45.0838 45.2148 45.3791 45.5387 45.6012 45.7967 45.8110 46.1530 46.2702 46.4083 46.4834 46.6308 46.7866 46.9227 47.0287 47.2799 47.3794 47.6216 47.7931 47.9052 48.0879 48.3589 48.4261 48.6434 48.8143 48.9225 49.0681 49.3226 49.4852 49.7226 49.7647 50.0123 50.1392 50.3572 50.4873 50.6531 50.7405 50.8356 50.9028 51.0730 51.1509 51.3535 51.4822 51.6874 51.8601 52.0231 52.1201 52.2204 52.3812 52.7475 52.8311 52.9371 52.9951 53.1018 53.2282 53.5045 53.7578 53.8239 54.0531 54.3855 54.8334 54.8972 55.2205 55.2773 55.4668 55.6366 55.8324 56.0454 56.2659 56.5146 56.6009 56.6527 56.8880 57.0893 57.1346 57.3650 57.4692 57.6940 57.8905 58.0744 58.1883 58.2609 58.4151 58.6631 58.9638 59.1434 59.2971 59.5728 59.6378 59.6953 59.8605 60.1105 60.2170 60.4814 60.8121 60.9924 61.1365 61.5848 61.6909 61.9780 62.0808 62.3494 62.3889 62.9677 63.0620 63.1893 63.3305 63.5102 63.6378 63.7363 63.9683 64.1187 64.1355 64.5761 64.8170 64.8984 65.0745 65.2012 65.4121 65.7020 65.9425 66.1776 66.3244 66.5416 66.5947 66.6506 67.1834 67.3141 67.4320 67.4885 67.7196 67.8486 68.0471 68.1300 68.4750 68.5385 68.7884 68.8660 69.3426 69.6455 69.7141 69.7595 70.1661 70.5460 70.9817 71.4302 71.5444 72.0053 72.0913 72.3111 72.4228 72.4997 73.0372 73.4039 73.5219 73.9275 74.1022 74.4032 74.4135 74.6514 74.8390 75.1096 75.2493 75.3228 75.4312 75.9744 76.0989 76.1401 76.5376 76.5691 76.7520 76.8020 76.9204 76.9723 77.2336 77.4774 77.6284 77.9710 78.0392 78.3487 78.3723 78.5059 78.6409 78.7651 78.8658 78.9509 79.0496 79.1268 79.2728 79.4205 79.6365 79.7891 79.9181 80.0463 80.1482 80.2610 80.6043 80.9094 80.9700 81.0260 81.1272 81.2833 81.4643 81.7435 81.9292 81.9539 82.0815 82.3280 82.3993 82.4865 82.5924 82.7079 82.8343 82.9360 83.0855 83.3726 83.3961 83.5712 83.6542 83.7752 84.0041 84.1059 84.1955 84.3800 84.5179 84.6499 84.7750 84.9908 85.2407 85.3457 85.3860 85.5161 85.7035 85.7596 85.8879 85.9365 86.0777 86.1213 86.2679 86.4663 86.4819 86.5364 86.7107 86.7401 86.9729 87.1592 87.2027 87.4214 87.4619 87.5951 87.8052 88.0531 88.1868 88.3518 88.5113 88.6446 88.8517 88.9769 89.0517 89.1270 89.2139 89.2695 89.3521 89.3970 89.6022 89.6787 89.8360 90.0867 90.1130 90.3696 90.3898 90.5609 90.7680 90.9286 90.9861 91.0342 91.1915 91.3501 91.4272 91.5689 91.7419 91.9099 92.0142 92.1907 92.4106 92.5494 92.7558 92.8685 92.9933 93.0452 93.1755 93.2178 93.3143 93.4784 93.5175 93.7639 93.8453 93.9378 93.9769 94.2203 94.3451 94.4355 94.6852 94.8883 95.0002 95.1239 95.2122 95.3379 95.4670 95.6321 95.6633 95.7858 96.0659 96.2016 96.3330 96.3595 96.5829 96.6804 96.8200 96.9082 97.0181 97.1780 97.2576 97.4428 97.5267 97.9359 98.0143 98.1398 98.3045 98.3639 98.4171 98.5033 98.6323 98.8474 98.9750 99.1750 99.3295 99.3826 99.6005 99.8408 99.9686 100.1629 100.3303 100.6597 100.9451 101.0797 101.1520 101.5286 101.6159 101.7679 101.9954 102.1053 102.3357 102.4648 102.7140 102.7190 103.1215 103.3594 103.5222 103.8396 103.9162 104.1020 104.4515 104.7174 104.7651 104.9840 105.0571 105.2574 105.3797 105.4944 105.6085 105.6237 105.8196 105.9753 106.0548 106.1532 106.2420 106.3449 106.5293 106.6343 106.8124 107.0480 107.3297 107.3701 107.5344 107.7051 107.8600 108.0487 108.3250 108.5302 108.5989 108.6966 108.7631 108.8172 109.2682 109.5270 109.6121 109.8151 109.9481 110.1481 110.3517 110.4380 110.4642 110.6097 110.9591 111.0214 111.1692 111.4458 111.6900 111.8076 111.9976 112.1064 112.3100 112.4864 112.8673 112.9817 113.1352 113.2749 113.5323 113.5984 113.7355 113.9445 114.1583 114.3792 114.4905 114.5435 114.7278 114.8581 114.9828 115.0739 115.4475 115.6531 115.8332 115.9898 116.1445 116.2592 116.4101 116.5192 116.7659 116.8995 117.1693 117.1844 117.3500 117.3822 117.5883 117.7744 117.9465 118.0539 118.0840 118.1719 118.2900 118.5456 118.6183 118.7451 118.9217 119.1417 119.1626 119.3159 119.4648 119.5020 119.8380 119.9199 120.0839 120.2978 120.4067 120.6834 120.6863 120.9329 121.0730 121.2016 121.6213 121.6771 121.8823 122.0709 122.2516 122.4924 122.6870 122.9516 123.3547 123.6192 123.9336 123.9835 124.2730 124.4810 124.9679 125.3648 125.5401 126.0612 126.2673 126.4629 126.6051 126.7268 127.0133 127.1143 127.4189 127.7721 127.9741 128.6402 128.7197 128.8009 129.1115 129.3406 129.5291 129.7717 129.8455 130.0631 130.2511 130.5171 130.6417 130.7234 130.8588 131.0247 131.2845 131.6080 131.7056 131.8421 131.9333 132.1792 132.2801 132.5211 132.8645 133.0556 133.1968 133.5437 134.0628 134.1431 134.5225 134.7555 134.9390 135.1651 135.4004 135.6078 135.7781 136.2668 136.5028 136.6877 137.1513 137.6380 138.0175 138.0861 138.2767 138.5183 138.6310 138.9787 139.3657 139.4759 139.6910 140.0040 140.2280 140.7101 141.2412 141.3401 141.6106 142.4324 142.6060 142.8241 143.3565 143.9377 144.0253 144.2475 144.2950 144.4532 144.4681 144.7336 144.7931 145.1243 145.3153 145.8514 145.9531 146.2073 146.2490 146.6163 147.1418 147.5459 147.7052 147.8832 148.0031 148.0691 148.2219 148.5076 148.7706 148.9646 149.7765 149.9035 150.0765 150.1620 150.4111 150.7949 151.3972 151.6137 152.0017 152.1609 152.3856 152.8740 153.0729 153.5002 153.9205 154.1980 154.4924 155.1699 155.3343 155.5448 155.7763 156.0303 156.0880 156.7445 157.0018 157.4034 157.8989 158.6151 158.8852 159.0721 159.5411 160.0755 160.2047 160.4198 160.8853 161.1043 161.2990 161.6173 161.8854 162.6742 163.8125 164.2404 165.4065 167.0936 168.4740 169.3758 169.7913 171.8409 172.6429 173.0857 173.5666 174.7046 176.2437 177.5665 178.2316 179.0326 180.6304 181.8309 185.3124 186.5667 186.8075 187.3039 188.7855 189.5966 192.1272 192.7129 193.3814 196.0175 196.2776 198.7545 201.7307 205.0923 205.8311 207.4135 221.3605 222.1422 222.4226 223.0285 223.4116 223.9060 225.8229 226.1616 228.1483 229.5717 294.6171 294.9662 295.9164 298.3243 308.7454 313.3087 607.6369 618.7661 620.8223 625.9071 630.2753 630.8885 631.8684 632.6984 633.9887 634.2387 634.3590 635.2985 636.4842 636.8671 637.6830 640.2542 641.7110 642.3353 647.9427 651.1408 657.2862 658.1335 703.5205 709.1014 876.2710 1200.7563 1213.2711 1214.9465 -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 -0.048674 -0.054540 -0.286338 -0.441213 -0.331635 -0.086411 0.142306 -0.028138 -0.143925 -0.270398 -0.274473 -0.220113 0.391491 0.077520 0.404917 0.023504 -0.230436 -0.131867 -0.210198 0.188193 -0.118319 -0.214945 0.246184 -0.146899 -0.229611 -0.193513 -0.125163 -0.167153 0.115608 0.115563 0.086847 0.099492 0.099148 0.102465 0.090737 0.095848 0.140206 0.143270 0.146228 0.145308 0.158589 0.150153 0.157785 0.147026 0.168402 0.157923 0.159252 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 17.0487 17.0545 8.2863 8.4412 8.3316 7.0864 5.8577 6.0281 6.1439 6.2704 6.2745 6.2201 5.6085 5.9225 5.5951 5.9765 6.2304 6.1319 6.2102 5.8118 6.1183 6.2149 5.7538 6.1469 6.2296 6.1935 6.1252 6.1672 0.8844 0.8844 0.9132 0.9005 0.9009 0.8975 0.9093 0.9042 0.8598 0.8567 0.8538 0.8547 0.8414 0.8498 0.8422 0.8530 0.8316 0.8421 0.8407 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 -0.0487 -0.0545 -0.2863 -0.4412 -0.3316 -0.0864 0.1423 -0.0281 -0.1439 -0.2704 -0.2745 -0.2201 0.3915 0.0775 0.4049 0.0235 -0.2304 -0.1319 -0.2102 0.1882 -0.1183 -0.2149 0.2462 -0.1469 -0.2296 -0.1935 -0.1252 -0.1672 0.1156 0.1156 0.0868 0.0995 0.0991 0.1025 0.0907 0.0958 0.1402 0.1433 0.1462 0.1453 0.1586 0.1502 0.1578 0.1470 0.1684 0.1579 0.1593 1.2838 1.2514 2.1002 2.0704 2.0696 3.1147 3.6960 3.8913 3.8495 3.8876 3.9205 3.9117 4.1294 4.1833 3.7201 3.6429 4.0740 3.8962 3.9881 3.8018 3.8995 4.0041 3.7312 3.8592 4.0008 3.8710 3.8927 3.8707 1.0193 1.0238 1.0060 1.0016 1.0211 1.0003 1.0085 1.0000 1.0085 1.0220 1.0180 1.0020 0.9892 1.0037 0.9974 1.0067 0.9833 0.9887 0.9901 1.2838 1.2514 2.1002 2.0704 2.0696 3.1147 3.6960 3.8913 3.8495 3.8876 3.9205 3.9117 4.1294 4.1833 3.7201 3.6429 4.0740 3.8962 3.9881 3.8018 3.8995 4.0041 3.7312 3.8592 4.0008 3.8710 3.8927 3.8707 1.0193 1.0238 1.0060 1.0016 1.0211 1.0003 1.0085 1.0000 1.0085 1.0220 1.0180 1.0020 0.9892 1.0037 0.9974 1.0067 0.9833 0.9887 0.9901 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1913 1.1489 1.1067 0.8501 1.9149 0.9526 0.9231 3.0578 0.9630 0.8420 0.9345 0.9307 0.9197 0.9845 1.0018 1.0012 1.0213 0.9949 0.9910 0.9920 0.9969 0.9871 0.9887 1.8691 0.9697 0.8975 0.9322 0.9828 1.3293 1.3881 1.3740 0.9634 1.4328 0.9851 1.4077 1.4275 0.9809 0.9800 1.3541 1.4000 1.3952 0.9733 1.4269 0.9827 1.3909 0.9834 1.4093 0.9790 0.9854 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 -0.026880083 -2050.710167549213 2.18524 -0.86334 1.32189 23.57221 -23.51918 0.05303 29.42448 -27.08853 2.33595 2.68456 6.82362