Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 F 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 1 1 2 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 416.1447031999997 AuxInfo=1/0/N:11,12,29,27,28,25,26,20,22,19,13,18,17,24,9,23,21,16,15,10,14,8,1,2,3,7,5,6,4/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,19.3,21.3,26.1,27.1/rA:47nClClFOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s2s13;s4;s16;s7s16;s17;s17;s6s19;s20;s3s21s22;s6;s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s22;s25;s26;s27;s28;s29;/rC:-1.3847,1.5487,-3.6988;-4.2473,1.2675,-3.9179;2.2226,-3.6063,-1.4916;.4501,2.0052,.5386;-.6053,.6377,1.951;2.5335,-3.4165,1.1433;3.5013,3.1149,.0557;-2.2041,3.5325,.37;-1.9872,2.6544,-.8234;-1.9046,2.0604,.5779;-3.6021,3.9606,.7484;-1.1737,4.5959,.6666;-3.0766,2.2213,-1.7067;-.6502,1.4948,1.1052;-2.9161,1.7481,-2.9363;1.6975,1.4227,.8979;1.8812,.0752,.245;2.7023,2.3772,.4243;2.1364,-1.0374,1.031;1.7528,-.0511,-1.1335;2.2513,-2.2884,.4434;1.8768,-1.2953,-1.7268;2.1145,-2.3987,-.933;1.8502,-3.7029,2.2957;2.5293,-4.4595,3.2407;.5351,-3.3106,2.5108;1.8855,-4.8225,4.4139;-.0911,-3.674,3.6952;.576,-4.4271,4.6509;-1.0291,2.7895,-1.3112;-2.7588,1.4728,.8944;-4.3388,3.1638,.6511;-3.6225,4.2908,1.7884;-3.9276,4.7982,.1287;-.1916,4.3813,.252;-1.5027,5.5443,.2381;-1.0651,4.7431,1.7427;-4.093,2.2778,-1.3359;1.8024,1.3411,1.9843;2.2378,-.9339,2.1047;1.556,.8135,-1.7546;1.7781,-1.4133,-2.7979;3.552,-4.7633,3.0555;-.0064,-2.7286,1.7756;2.4174,-5.4125,5.149;-1.1143,-3.3645,3.8647;.0794,-4.7053,5.571; 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 1623 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 224 Dim 1173 ENuc 2966.4202893547 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 7.755e-06 Time for diagonalization 0.456 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.434 sec Total time needed 0.910 sec 17 17 9 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 1 416.1447031999997 AuxInfo=1/0/N:11,12,29,27,28,25,26,20,22,19,13,18,17,24,9,23,21,16,15,10,14,8,1,2,3,7,5,6,4/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,19.3,21.3,26.1,27.1/rA:47nClClFOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s2s13;s4;s16;s7s16;s17;s17;s6s19;s20;s3s21s22;s6;s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s22;s25;s26;s27;s28;s29;/rC:-1.3847,1.5487,-3.6988;-4.2473,1.2675,-3.9179;2.2226,-3.6063,-1.4916;.4501,2.0052,.5386;-.6053,.6377,1.951;2.5335,-3.4165,1.1433;3.5013,3.1149,.0557;-2.2041,3.5325,.37;-1.9872,2.6544,-.8234;-1.9046,2.0604,.5779;-3.6021,3.9606,.7484;-1.1737,4.5959,.6666;-3.0766,2.2213,-1.7067;-.6502,1.4948,1.1052;-2.9161,1.7481,-2.9363;1.6975,1.4227,.8979;1.8812,.0752,.245;2.7023,2.3772,.4243;2.1364,-1.0374,1.031;1.7528,-.0511,-1.1335;2.2513,-2.2884,.4434;1.8768,-1.2953,-1.7268;2.1145,-2.3987,-.933;1.8502,-3.7029,2.2957;2.5293,-4.4595,3.2407;.5351,-3.3106,2.5108;1.8855,-4.8225,4.4139;-.0912,-3.674,3.6952;.576,-4.4271,4.6509;-1.0291,2.7895,-1.3112;-2.7588,1.4728,.8944;-4.3388,3.1638,.6511;-3.6225,4.2908,1.7884;-3.9276,4.7982,.1287;-.1916,4.3813,.252;-1.5027,5.5443,.2381;-1.0651,4.7431,1.7427;-4.093,2.2778,-1.3359;1.8024,1.3411,1.9843;2.2378,-.9339,2.1047;1.556,.8135,-1.7546;1.7781,-1.4133,-2.7979;3.552,-4.7633,3.0555;-.0064,-2.7286,1.7756;2.4174,-5.4125,5.149;-1.1143,-3.3645,3.8647;.0794,-4.7053,5.571; 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" 416.1447031999997 AuxInfo=1/0/N:11,12,29,27,28,25,26,20,22,19,13,18,17,24,9,23,21,16,15,10,14,8,1,2,3,7,5,6,4/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,19.3,21.3,26.1,27.1/rA:47nClClFOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s2s13;s4;s16;s7s16;s17;s17;s6s19;s20;s3s21s22;s6;s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s22;s25;s26;s27;s28;s29;/rC:-1.3847,1.5487,-3.6988;-4.2473,1.2675,-3.9179;2.2226,-3.6063,-1.4916;.4501,2.0052,.5386;-.6053,.6377,1.951;2.5335,-3.4165,1.1433;3.5013,3.1149,.0557;-2.2041,3.5325,.37;-1.9872,2.6544,-.8234;-1.9046,2.0604,.5779;-3.6021,3.9606,.7484;-1.1737,4.5959,.6666;-3.0766,2.2213,-1.7067;-.6502,1.4948,1.1052;-2.9161,1.7481,-2.9363;1.6975,1.4227,.8979;1.8812,.0752,.245;2.7023,2.3772,.4243;2.1364,-1.0374,1.031;1.7528,-.0511,-1.1335;2.2513,-2.2884,.4434;1.8768,-1.2953,-1.7268;2.1145,-2.3987,-.933;1.8502,-3.7029,2.2957;2.5293,-4.4595,3.2407;.5351,-3.3106,2.5108;1.8855,-4.8225,4.4139;-.0911,-3.674,3.6952;.576,-4.4271,4.6509;-1.0291,2.7895,-1.3112;-2.7588,1.4728,.8944;-4.3388,3.1638,.6511;-3.6225,4.2908,1.7884;-3.9276,4.7982,.1287;-.1916,4.3813,.252;-1.5027,5.5443,.2381;-1.0651,4.7431,1.7427;-4.093,2.2778,-1.3359;1.8024,1.3411,1.9843;2.2378,-.9339,2.1047;1.556,.8135,-1.7546;1.7781,-1.4133,-2.7979;3.552,-4.7633,3.0555;-.0064,-2.7286,1.7756;2.4174,-5.4125,5.149;-1.1143,-3.3645,3.8647;.0794,-4.7053,5.571; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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 2736 GEPOL Volume 3022.1334 GEPOL Surface-area 1677.5267 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -2149.93617098 2966.42028935 -5116.35646033 -8845.80785104 3729.45139071 -0.03256640 -4293.40956248 2143.47339150 2.00301510 112.000086792365 112.000086792365 224.000173584730 -159.162372907666 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.7013 -2765.6416 -675.1012 -525.2539 -524.8333 -523.3876 -392.9642 -283.7453 -282.9238 -282.8307 -282.3319 -281.8699 -281.6388 -281.2958 -280.6571 -280.5843 -280.4221 -280.4067 -280.3702 -280.2654 -280.1814 -280.1568 -279.8431 -279.8328 -279.7945 -279.7446 -279.6336 -279.3580 -279.3039 -260.9687 -260.9093 -199.8104 -199.7526 -199.5646 -199.5575 -199.5025 -199.4987 -37.0316 -34.2184 -33.2013 -31.5686 -28.5120 -28.4525 -27.7066 -27.3994 -26.7175 -26.0340 -25.4876 -24.4106 -24.1456 -23.7889 -23.6884 -23.2579 -22.9657 -21.9943 -21.2426 -20.9659 -20.3604 -19.8026 -19.5959 -19.1562 -18.7369 -18.2760 -18.2294 -17.8442 -17.5298 -17.2665 -16.7851 -16.5918 -16.3718 -16.2490 -16.1886 -16.0314 -15.7292 -15.5264 -15.3650 -14.9829 -14.8765 -14.6812 -14.6239 -14.4096 -14.3048 -14.2197 -14.0727 -13.8400 -13.7726 -13.7054 -13.6155 -13.3080 -13.2070 -13.0177 -12.9203 -12.8212 -12.7517 -12.5959 -12.4242 -12.3977 -12.1476 -12.1099 -11.8499 -11.8081 -11.7657 -11.5953 -11.4924 -11.2256 -10.9618 -10.2442 -9.8032 -9.4688 -9.3990 -8.9132 -8.5705 1.0375 1.1638 1.2675 1.6901 1.9484 2.2907 2.3918 2.5358 2.9298 3.1733 3.2815 3.6809 3.8170 3.9477 3.9875 4.2279 4.4504 4.5405 4.6713 4.7928 4.8539 5.0058 5.1074 5.2376 5.4063 5.5077 5.6201 5.7054 5.9652 5.9919 6.0411 6.1115 6.3002 6.3833 6.4310 6.6800 6.8328 6.8747 7.0006 7.0707 7.1436 7.1660 7.4420 7.5622 7.6174 7.8534 7.8585 7.9077 7.9818 8.0909 8.1901 8.2553 8.2970 8.3589 8.4657 8.6278 8.6773 8.8403 8.8676 9.0645 9.1140 9.1970 9.3210 9.4525 9.5005 9.6289 9.7432 9.8065 9.9430 10.0650 10.1615 10.2599 10.4362 10.5600 10.5732 10.8185 10.8910 10.9499 11.0456 11.0736 11.1289 11.2567 11.3131 11.3800 11.4336 11.6941 11.7710 11.8278 11.8955 11.9459 12.0306 12.1446 12.2832 12.3673 12.4078 12.5258 12.5827 12.5935 12.6575 12.8426 12.9082 12.9901 13.1064 13.1776 13.1951 13.3779 13.4179 13.5180 13.5740 13.6715 13.8390 13.9428 13.9693 14.0025 14.0366 14.1489 14.3731 14.4766 14.6093 14.7061 14.8054 14.8199 14.8488 15.0207 15.0742 15.1132 15.1910 15.3377 15.4004 15.5595 15.6444 15.7409 15.7998 15.8863 15.9763 16.0444 16.1020 16.1808 16.2813 16.3453 16.4988 16.7020 16.7646 16.8501 16.9973 17.0526 17.2163 17.2363 17.3886 17.4580 17.5218 17.7567 17.8511 17.9825 18.1103 18.2399 18.5563 18.7331 18.8133 18.9589 19.2669 19.3611 19.5217 19.5456 19.6624 19.7187 19.8891 19.9676 20.1286 20.3404 20.4071 20.5405 20.6583 20.7526 20.8593 20.9466 21.0399 21.2031 21.3128 21.3890 21.4589 21.5696 21.6687 21.7458 21.9637 22.0789 22.2241 22.3593 22.6164 22.7145 22.8253 22.9310 23.0084 23.1493 23.2892 23.4087 23.5006 23.5762 23.8718 24.0037 24.1360 24.1835 24.2569 24.4825 24.8185 24.9018 25.0182 25.2019 25.4623 25.5316 25.6084 25.8000 25.9520 26.0982 26.1658 26.3525 26.4795 26.6124 26.8892 26.9871 27.0818 27.2311 27.4602 27.4852 27.5905 27.7532 27.8933 28.1487 28.2425 28.3573 28.5414 28.5777 28.6919 28.8147 29.0905 29.2458 29.3554 29.3921 29.4482 29.5979 29.6462 29.7228 30.0656 30.1342 30.3253 30.4456 30.6726 30.8065 30.8703 31.0360 31.1268 31.3501 31.4895 31.6378 31.8060 31.9322 32.0549 32.1335 32.2931 32.3736 32.5985 32.7592 32.8091 32.9005 33.0832 33.2677 33.4422 33.5729 33.7280 33.8986 34.0568 34.2135 34.3003 34.3955 34.4690 34.6354 34.8527 35.0538 35.1292 35.3809 35.4392 35.5514 35.6335 35.7987 36.0204 36.1514 36.2416 36.3148 36.4846 36.5491 36.8629 36.9297 37.0145 37.0370 37.2803 37.4046 37.6298 37.7334 37.8434 38.0131 38.0842 38.2387 38.4393 38.4878 38.5188 38.6414 38.7102 38.9452 39.0215 39.0862 39.1649 39.3010 39.4919 39.7341 39.8745 40.0871 40.2152 40.3421 40.5287 40.6926 40.7732 41.0303 41.0459 41.3389 41.4194 41.6421 41.7752 41.8720 42.0103 42.1479 42.3887 42.4167 42.5247 42.5966 42.6791 42.8442 43.1057 43.2347 43.2968 43.5359 43.6562 43.7831 43.8454 43.9381 44.1086 44.1805 44.3579 44.4849 44.5527 44.7350 44.8643 45.0460 45.1671 45.4248 45.5745 45.7211 45.8767 45.9028 46.2062 46.2241 46.3780 46.4505 46.5808 46.7483 46.9717 47.1796 47.3940 47.6411 47.7219 47.8835 48.0156 48.1650 48.3148 48.3838 48.6242 48.7502 49.0397 49.1466 49.2042 49.2998 49.7004 49.9013 50.0119 50.1996 50.3908 50.5482 50.7027 50.9890 51.0138 51.1847 51.3969 51.5647 51.7681 51.8607 51.9722 52.0188 52.2962 52.3758 52.5268 52.6327 52.6928 52.8806 53.1086 53.1278 53.3529 53.7048 54.0670 54.2312 54.3741 54.4288 54.8895 55.0748 55.2927 55.5223 55.6668 55.9350 56.0370 56.1414 56.3871 56.5791 56.8494 56.9096 57.2608 57.3210 57.5192 57.8239 57.8862 57.9888 58.2289 58.2610 58.4952 58.6403 58.8024 58.9241 59.0659 59.2633 59.3184 59.4633 59.5439 59.7055 59.7606 60.0355 60.1744 60.7328 60.8850 61.0383 61.3490 61.5322 61.8089 61.9788 62.2274 62.2454 62.4509 62.6657 62.8356 63.0311 63.3601 63.5031 63.7247 63.7405 63.8832 63.9630 64.2812 64.4762 64.6214 64.6609 65.0545 65.1046 65.3827 65.4856 65.5047 65.8024 65.9767 66.2864 66.4532 66.6004 66.6946 67.0651 67.2812 67.3255 67.4327 67.7218 67.8677 68.1537 68.3922 68.6129 68.7336 68.9336 69.0800 69.1615 69.6516 70.0298 70.0848 70.6657 70.9336 71.1554 71.3672 71.4505 71.8449 72.1728 72.4551 72.4890 72.6094 72.9885 73.0473 73.2589 73.7186 74.0376 74.3320 74.4216 74.5705 74.7817 74.8513 75.0008 75.3894 75.6431 75.7353 75.8784 76.1533 76.4611 76.5473 76.7108 76.8413 77.1101 77.2324 77.3650 77.5383 77.6671 77.8371 78.0011 78.0459 78.2645 78.5113 78.6445 78.6867 78.8701 78.8845 79.0709 79.0918 79.1366 79.3058 79.4225 79.5371 79.6062 79.7859 80.0270 80.1040 80.3564 80.4100 80.5094 80.5432 80.8856 81.0313 81.1264 81.5104 81.6405 81.6836 81.8397 81.8856 81.9528 82.1823 82.2376 82.3717 82.4737 82.6786 82.7993 82.9453 83.0664 83.2263 83.3875 83.4683 83.6329 83.7518 83.8514 84.2208 84.3867 84.5073 84.5466 84.7071 84.7932 84.9888 85.0209 85.1510 85.2423 85.3817 85.4587 85.5462 85.6424 85.7611 85.8912 85.9554 86.1602 86.3312 86.5024 86.6525 86.6657 86.7274 87.0653 87.1716 87.3398 87.4271 87.5035 87.9125 88.0733 88.1128 88.2105 88.2570 88.3431 88.5848 88.7665 88.8599 88.9281 89.0321 89.3430 89.3743 89.4323 89.5554 89.6471 89.8285 89.9291 90.0583 90.1536 90.1978 90.5626 90.6784 90.8120 90.9804 91.1355 91.2572 91.2752 91.5153 91.7906 91.8583 92.0185 92.1846 92.2730 92.3614 92.4607 92.5632 92.6508 92.6908 92.8615 92.9322 93.1472 93.1976 93.3151 93.3361 93.5850 93.6557 93.7708 93.8591 94.0047 94.1028 94.2037 94.3431 94.5111 94.7033 94.8171 94.9399 95.0054 95.3047 95.4245 95.6272 95.8510 95.9314 96.0562 96.2037 96.2880 96.4513 96.6275 96.7704 96.8855 96.9819 97.0368 97.1889 97.3875 97.5216 97.6547 97.7776 97.8640 97.9828 98.2904 98.4355 98.5858 98.6659 98.7947 98.9978 99.0839 99.2397 99.4037 99.4836 99.7153 100.1133 100.2114 100.2636 100.4247 100.7330 100.7734 100.9030 101.1249 101.3137 101.5934 101.8367 102.0295 102.1607 102.3162 102.5366 102.7281 103.0550 103.1223 103.1819 103.4787 103.5154 103.8377 103.8858 104.2102 104.4893 104.6029 104.9518 105.1184 105.3014 105.4145 105.5250 105.7152 105.7799 106.0196 106.1371 106.2848 106.3471 106.4208 106.5831 106.5991 106.8355 106.9752 107.0638 107.3541 107.5758 107.8183 107.8784 108.0770 108.2410 108.3786 108.6444 109.1539 109.2268 109.4642 109.6230 109.6533 109.8584 109.9250 110.1131 110.3038 110.4670 110.4694 110.5911 110.7050 110.9926 111.1184 111.2372 111.4100 111.5462 111.7480 112.0835 112.2414 112.3022 112.3897 112.5656 112.7543 113.0532 113.2659 113.3174 113.4266 113.5178 113.8155 113.8770 113.9268 114.6149 114.6458 114.8977 115.0051 115.0549 115.2187 115.4757 115.7118 115.8419 116.1254 116.2060 116.2748 116.4918 116.6640 116.7292 116.9347 116.9649 117.0796 117.2620 117.4104 117.6088 117.8049 117.9028 118.0403 118.1767 118.3591 118.4691 118.5822 118.6895 118.8424 118.9494 119.0064 119.1108 119.3654 119.7107 119.9170 120.0756 120.1882 120.3864 120.6022 120.7745 121.0309 121.2392 121.5608 121.6571 121.8592 121.9371 121.9681 122.0485 122.3950 122.8356 122.9210 123.1662 123.2941 123.7836 123.9612 124.1868 124.3817 124.7629 125.1289 125.3974 125.7024 125.8819 126.0623 126.4415 126.5273 126.6246 126.7793 127.0238 127.3500 127.6150 127.9927 128.0345 128.5114 128.7595 128.8934 129.0676 129.2084 129.3451 129.4962 129.6404 130.1702 130.2016 130.3927 130.6767 130.9326 131.0710 131.4064 131.5293 131.6366 131.7985 132.1612 132.4318 132.6760 132.8200 132.8989 133.0151 133.2585 133.4761 133.5942 134.0022 134.4486 134.7152 135.0154 135.4031 135.6742 135.7599 136.1077 136.2178 136.6254 137.4296 137.8928 138.1282 138.2336 138.4653 138.5331 138.6669 138.8470 139.4523 139.6631 140.1048 140.4438 140.8567 141.2373 141.2810 141.6150 141.9214 142.1554 142.9043 142.9940 143.2475 143.3256 143.7481 143.9235 144.2870 144.3920 144.4531 144.6302 145.0611 145.3708 145.5575 145.8991 145.9770 146.1593 146.6106 146.9488 147.4106 147.6425 147.8349 147.9618 148.2395 148.3465 148.6184 149.0080 149.6024 149.7620 149.9740 150.0897 150.3926 150.5232 150.9829 151.2118 151.6561 151.8403 152.1346 152.4423 152.5950 153.0609 153.3915 153.8420 154.2086 154.4030 155.0803 155.3741 155.9659 156.1555 156.7277 156.9794 157.1636 157.7526 157.9236 158.4197 158.4483 159.1740 159.5701 159.7909 160.1271 160.1960 160.8273 161.3512 161.5054 161.9982 162.3088 162.8176 163.4437 163.7550 164.5285 166.3975 168.0667 168.8552 169.8595 170.5244 172.6039 172.7332 172.8401 173.9994 175.8425 176.6886 177.1689 178.6260 180.3579 181.9105 182.6049 186.1097 187.1135 187.4626 188.2255 188.6998 189.2880 190.1361 191.0624 192.7006 193.2783 193.5304 195.1762 195.9896 196.6387 198.6279 200.0401 201.6805 205.7515 206.2354 206.4129 207.3983 212.7907 221.3115 221.7856 222.4145 222.8922 223.1055 223.4851 225.7899 226.1559 227.9127 229.2877 229.7444 235.8677 241.0593 247.8076 248.9676 294.5346 295.0811 295.8906 297.6507 308.5847 313.4432 609.2483 617.9405 618.2912 625.2806 629.5152 629.8904 631.3366 632.4549 633.1238 634.1630 635.0514 635.2279 635.8011 636.6864 636.9691 640.3310 642.8122 643.4529 647.0974 650.4177 655.7789 657.9033 703.0072 708.0028 877.2527 1199.0554 1212.4984 1214.8098 1563.1083 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 F 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 -0.057659 -0.058425 -0.206002 -0.272338 -0.438874 -0.325900 -0.084305 0.093485 0.012243 -0.066720 -0.286100 -0.258557 -0.196568 0.399037 0.045736 0.378578 -0.004175 -0.229107 -0.165940 -0.183200 0.197617 -0.178142 0.218623 0.290979 -0.252938 -0.184712 -0.116957 -0.147227 -0.189472 0.088839 0.099935 0.093375 0.099639 0.105207 0.092835 0.096723 0.101728 0.127590 0.139425 0.151961 0.147355 0.149899 0.146116 0.151309 0.157717 0.159496 0.157868 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 F 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 17.0577 17.0584 9.2060 8.2723 8.4389 8.3259 7.0843 5.9065 5.9878 6.0667 6.2861 6.2586 6.1966 5.6010 5.9543 5.6214 6.0042 6.2291 6.1659 6.1832 5.8024 6.1781 5.7814 5.7090 6.2529 6.1847 6.1170 6.1472 6.1895 0.9112 0.9001 0.9066 0.9004 0.8948 0.9072 0.9033 0.8983 0.8724 0.8606 0.8480 0.8526 0.8501 0.8539 0.8487 0.8423 0.8405 0.8421 17.0000 17.0000 9.0000 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 -0.0577 -0.0584 -0.2060 -0.2723 -0.4389 -0.3259 -0.0843 0.0935 0.0122 -0.0667 -0.2861 -0.2586 -0.1966 0.3990 0.0457 0.3786 -0.0042 -0.2291 -0.1659 -0.1832 0.1976 -0.1781 0.2186 0.2910 -0.2529 -0.1847 -0.1170 -0.1472 -0.1895 0.0888 0.0999 0.0934 0.0996 0.1052 0.0928 0.0967 0.1017 0.1276 0.1394 0.1520 0.1474 0.1499 0.1461 0.1513 0.1577 0.1595 0.1579 1.2716 1.2468 1.0880 2.1278 2.0718 2.0868 3.1062 3.7722 3.8520 3.8220 3.9214 3.9043 3.8812 4.1857 4.2176 3.7756 3.6278 4.0671 3.9269 3.9210 3.7099 3.9082 4.0753 3.6960 4.0021 3.8879 3.8866 3.8998 3.9117 1.0346 1.0265 1.0049 1.0009 0.9990 1.0101 1.0002 1.0002 1.0226 1.0170 1.0045 1.0091 0.9992 1.0080 1.0046 0.9890 0.9907 0.9905 1.2716 1.2468 1.0880 2.1278 2.0718 2.0868 3.1062 3.7722 3.8520 3.8220 3.9214 3.9043 3.8812 4.1857 4.2176 3.7756 3.6278 4.0671 3.9269 3.9210 3.7099 3.9082 4.0753 3.6960 4.0021 3.8879 3.8866 3.8998 3.9117 1.0346 1.0265 1.0049 1.0009 0.9990 1.0101 1.0002 1.0002 1.0226 1.0170 1.0045 1.0091 0.9992 1.0080 1.0046 0.9890 0.9907 0.9905 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.1887 1.1619 1.0785 1.1368 0.8914 1.8986 0.9610 0.9500 3.0514 0.9278 0.8937 0.9435 0.9440 0.8581 1.0357 0.9957 1.0407 1.0004 0.9885 0.9868 0.9955 0.9869 0.9885 0.9936 1.8568 0.9478 0.8943 0.9360 0.9861 1.3553 1.3499 1.3694 0.9561 1.4209 0.9762 1.3877 1.4215 0.9822 1.3753 1.3488 1.4411 0.9847 1.4134 0.9669 1.4009 0.9789 1.4214 0.9753 0.9822 0 14 1 14 2 22 3 13 3 15 4 13 5 20 5 23 6 17 7 8 7 9 7 10 7 11 8 9 8 12 8 29 9 13 9 30 10 31 10 32 10 33 11 34 11 35 11 36 12 14 12 37 15 16 15 17 15 38 16 18 16 19 18 20 18 39 19 21 19 40 20 22 21 22 21 41 23 24 23 25 24 26 24 42 25 27 25 43 26 28 26 44 27 28 27 45 28 46 -0.025300748 -2149.961471726324 -3.84368 2.09730 -1.74638 10.76365 -9.94085 0.82281 32.31220 -31.14732 1.16488 2.25473 5.73107