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:-1.3625,-.5627,-2.5736;-3.1111,-2.2421,-4.1524;1.4109,-1.981,.2801;-.1079,-.8449,1.4617;1.6351,3.8499,.5964;4.6889,-2.0135,-.0941;-1.9877,-3.2866,.8832;-2.1774,-2.2754,-.1904;-.7697,-2.7437,.1541;-2.2854,-2.8875,2.3071;-2.3042,-4.7333,.5911;-2.7337,-2.6024,-1.5193;.1605,-1.7578,.7237;-2.4457,-1.8972,-2.6044;2.3869,-.9996,.61;2.1417,.2991,-.1224;3.6683,-1.5852,.2117;2.0338,1.4741,.6034;1.9817,.2983,-1.5036;1.737,2.6582,-.0593;1.7043,1.4907,-2.1525;1.5695,2.6713,-1.4363;1.0285,3.9159,1.8222;-.0935,3.1599,2.1419;1.5512,4.8256,2.7308;-.6804,3.3156,3.3895;.9448,4.9794,3.9691;-.168,4.222,4.3078;-2.3999,-1.2702,.1582;-.3166,-3.43,-.5519;-2.1877,-1.819,2.4828;-1.6299,-3.4086,3.0068;-3.3126,-3.165,2.5508;-1.7715,-5.3853,1.2854;-2.0239,-5.0341,-.4188;-3.3721,-4.9247,.7129;-3.4183,-3.4364,-1.6187;2.4271,-.828,1.6905;2.1669,1.4576,1.6783;2.069,-.6195,-2.0716;1.5766,1.5025,-3.2268;1.3366,3.5996,-1.9426;-.5119,2.4541,1.4351;2.4233,5.4107,2.4669;-1.5514,2.7235,3.639;1.3536,5.6913,4.6746;-.6336,4.3382,5.2775; 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 2841.8423298208 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 6.648e-06 Time for diagonalization 0.423 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.395 sec Total time needed 0.834 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:-1.3625,-.5627,-2.5736;-3.1111,-2.2421,-4.1524;1.4109,-1.981,.2801;-.1079,-.8449,1.4617;1.6351,3.8499,.5964;4.6889,-2.0135,-.0941;-1.9877,-3.2866,.8832;-2.1774,-2.2754,-.1904;-.7697,-2.7437,.1541;-2.2854,-2.8875,2.3071;-2.3042,-4.7333,.5911;-2.7337,-2.6024,-1.5193;.1605,-1.7578,.7237;-2.4457,-1.8972,-2.6044;2.3869,-.9996,.61;2.1417,.2991,-.1224;3.6683,-1.5852,.2117;2.0338,1.4741,.6034;1.9817,.2983,-1.5036;1.737,2.6582,-.0593;1.7043,1.4907,-2.1525;1.5695,2.6713,-1.4363;1.0285,3.9159,1.8222;-.0935,3.1599,2.1419;1.5512,4.8256,2.7308;-.6804,3.3156,3.3895;.9448,4.9794,3.9691;-.168,4.222,4.3078;-2.3999,-1.2702,.1582;-.3166,-3.43,-.5519;-2.1877,-1.819,2.4828;-1.6299,-3.4086,3.0068;-3.3126,-3.165,2.5508;-1.7715,-5.3853,1.2854;-2.0239,-5.0341,-.4188;-3.3721,-4.9247,.7129;-3.4183,-3.4364,-1.6187;2.4271,-.828,1.6905;2.1669,1.4576,1.6783;2.069,-.6195,-2.0716;1.5766,1.5025,-3.2268;1.3366,3.5996,-1.9426;-.5119,2.4541,1.4351;2.4233,5.4107,2.4669;-1.5514,2.7235,3.639;1.3536,5.6913,4.6746;-.6336,4.3382,5.2775; 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:-1.3625,-.5627,-2.5736;-3.1111,-2.2421,-4.1524;1.4109,-1.981,.2801;-.1079,-.8449,1.4617;1.6351,3.8499,.5964;4.6889,-2.0135,-.0941;-1.9877,-3.2866,.8832;-2.1774,-2.2754,-.1904;-.7697,-2.7437,.1541;-2.2854,-2.8875,2.3071;-2.3042,-4.7333,.5911;-2.7337,-2.6024,-1.5193;.1605,-1.7578,.7237;-2.4457,-1.8972,-2.6044;2.3869,-.9996,.61;2.1417,.2991,-.1224;3.6683,-1.5852,.2117;2.0338,1.4741,.6034;1.9817,.2983,-1.5036;1.737,2.6582,-.0593;1.7043,1.4907,-2.1525;1.5695,2.6713,-1.4363;1.0285,3.9159,1.8222;-.0935,3.1599,2.1419;1.5512,4.8256,2.7308;-.6804,3.3156,3.3895;.9448,4.9794,3.9691;-.168,4.222,4.3078;-2.3999,-1.2702,.1582;-.3166,-3.43,-.5519;-2.1877,-1.819,2.4828;-1.6299,-3.4086,3.0068;-3.3126,-3.165,2.5508;-1.7715,-5.3853,1.2854;-2.0239,-5.0341,-.4188;-3.3721,-4.9247,.7129;-3.4183,-3.4364,-1.6187;2.4271,-.828,1.6905;2.1669,1.4576,1.6783;2.069,-.6195,-2.0716;1.5766,1.5025,-3.2268;1.3366,3.5996,-1.9426;-.5119,2.4541,1.4351;2.4233,5.4107,2.4669;-1.5514,2.7235,3.639;1.3536,5.6913,4.6746;-.6336,4.3382,5.2775; 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 2765 GEPOL Volume 2960.7725 GEPOL Surface-area 1611.9928 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s -2050.68371660 2841.84232982 -4892.52604642 -8459.38169236 3566.85564594 -0.02998121 -4095.16581126 2044.48209466 2.00303335 107.999890295278 107.999890295278 215.999780590556 -151.865322376933 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 -2765.7073 -2765.6784 -525.1970 -524.6591 -523.3496 -392.9210 -283.6752 -282.8474 -282.8369 -281.6913 -281.5594 -281.2565 -280.5572 -280.5242 -280.3843 -280.3490 -280.2803 -280.0181 -279.9809 -279.9013 -279.8899 -279.8217 -279.8137 -279.7642 -279.7223 -279.6270 -279.3366 -279.2445 -260.9728 -260.9459 -199.8121 -199.7890 -199.5723 -199.5605 -199.5394 -199.5355 -34.1188 -33.0145 -31.5285 -28.4995 -28.4583 -27.6216 -27.1916 -26.6609 -26.0660 -25.3970 -24.1664 -24.0855 -23.7360 -23.6435 -23.1664 -22.8856 -21.9626 -21.2359 -20.6343 -20.0597 -19.6939 -19.3730 -19.0554 -18.3522 -17.9624 -17.9076 -17.3333 -17.1687 -17.0582 -16.5476 -16.1730 -16.1436 -15.9859 -15.8823 -15.7405 -15.5901 -15.0687 -14.8026 -14.7340 -14.5776 -14.3220 -14.2564 -14.1515 -13.9999 -13.8926 -13.7277 -13.6252 -13.3890 -13.2338 -13.0855 -12.9641 -12.8857 -12.7279 -12.6557 -12.5628 -12.3666 -12.3362 -12.1589 -12.0451 -11.9781 -11.7813 -11.7044 -11.4133 -11.2800 -10.9487 -10.7048 -10.3336 -9.6913 -9.4568 -9.4105 -9.1449 -8.4767 0.9664 1.2277 1.3541 1.7177 1.9833 2.2093 2.4412 2.5955 2.9635 3.1509 3.4208 3.6422 3.7691 4.0138 4.1543 4.2020 4.4247 4.4795 4.6569 4.8576 4.9218 4.9967 5.0794 5.2127 5.2534 5.5369 5.5990 5.7302 5.9204 5.9748 6.1074 6.1222 6.1651 6.3700 6.5507 6.5874 6.7132 6.8293 7.0452 7.0907 7.0982 7.2280 7.5305 7.5993 7.6723 7.8138 7.9003 7.9532 8.0508 8.1145 8.1542 8.2379 8.2839 8.3621 8.3938 8.5511 8.6285 8.7668 8.8294 9.0467 9.1231 9.1899 9.2765 9.3559 9.4260 9.6177 9.7248 9.8464 9.8966 9.9745 10.1650 10.1957 10.2474 10.3861 10.4800 10.7008 10.7720 10.9304 10.9884 11.0646 11.1487 11.2366 11.3396 11.3910 11.4639 11.6638 11.7156 11.8013 11.9230 11.9593 12.0269 12.0529 12.2083 12.3728 12.4436 12.5132 12.6027 12.6522 12.8661 12.8986 13.0177 13.0311 13.1651 13.2574 13.4047 13.5908 13.6562 13.7054 13.7655 13.8920 13.9017 13.9588 14.1252 14.2067 14.2413 14.3632 14.4525 14.5155 14.6168 14.6951 14.7270 14.8390 14.9170 14.9532 15.1076 15.1771 15.2340 15.3922 15.4343 15.5619 15.6496 15.8007 15.8624 15.9184 15.9852 16.1320 16.1529 16.2645 16.4197 16.5147 16.5550 16.5939 16.7286 16.7936 16.9250 17.2486 17.2648 17.3241 17.4744 17.5538 17.7982 17.8806 18.0210 18.1650 18.3218 18.4972 18.6227 18.7360 18.9355 19.0930 19.1994 19.3175 19.4714 19.6496 19.8641 19.9129 20.0920 20.1480 20.3586 20.4653 20.5313 20.5884 20.6539 20.8394 20.9690 21.0846 21.1136 21.3175 21.3518 21.4363 21.5470 21.6793 21.7523 21.8648 21.9555 22.1854 22.2777 22.3787 22.5816 22.8322 22.8871 23.0477 23.3376 23.4688 23.5882 23.6222 23.7559 24.0115 24.0396 24.1909 24.4392 24.5498 24.6494 24.8619 24.9129 25.0723 25.2191 25.3315 25.5223 25.6545 25.6800 26.1508 26.2460 26.3585 26.4242 26.6665 26.8322 27.0085 27.1830 27.3771 27.4366 27.5172 27.7604 27.7930 27.9352 27.9702 28.0913 28.2649 28.5535 28.7729 28.8368 28.9808 29.0183 29.0580 29.2763 29.3985 29.5830 29.6490 29.7094 29.8223 29.9546 30.1156 30.2499 30.4175 30.5894 30.6181 30.7409 30.9798 31.0076 31.2244 31.3633 31.3809 31.7970 31.9870 32.0997 32.1895 32.4464 32.4936 32.5731 32.8702 32.9226 32.9551 33.0295 33.1743 33.3830 33.4402 33.6029 33.7760 33.8858 34.0800 34.2022 34.3644 34.4743 34.7316 34.7572 34.9499 35.0899 35.2476 35.5447 35.5680 35.6702 35.8758 35.9845 36.1234 36.3391 36.3935 36.5413 36.6922 36.9190 36.9974 37.2118 37.2466 37.4058 37.4470 37.5722 37.6525 37.7036 38.0938 38.1798 38.2123 38.3317 38.5703 38.6451 38.7270 38.7942 38.9609 39.1353 39.1730 39.3246 39.4507 39.6177 39.6439 39.9267 40.0459 40.1708 40.2507 40.4296 40.5147 40.6777 40.7866 40.9977 41.2107 41.4277 41.4988 41.6263 41.7865 41.7903 41.8752 42.1898 42.3126 42.3618 42.6474 42.7151 42.8427 43.0791 43.2379 43.3970 43.4855 43.6018 43.6593 43.7241 43.8005 43.9829 44.2097 44.3099 44.4509 44.5316 44.7577 44.8486 45.0055 45.0948 45.1241 45.6579 45.6749 45.7245 45.8613 45.9806 46.1935 46.2895 46.3644 46.6698 46.7734 46.8814 46.9836 47.2166 47.3196 47.3975 47.6434 47.7980 48.0287 48.1570 48.4200 48.4481 48.6196 48.7662 48.8536 49.2785 49.3547 49.3936 49.6058 50.0540 50.1980 50.3025 50.4387 50.6471 50.7618 50.8776 51.0077 51.1726 51.3715 51.4270 51.6731 51.9543 52.1361 52.3787 52.4803 52.5970 52.8511 52.8950 53.0366 53.1719 53.3474 53.4803 53.5934 53.7712 54.2209 54.4398 54.5187 54.6883 55.0305 55.2201 55.3604 55.5914 55.8307 55.9405 56.2609 56.4388 56.5883 56.6714 56.7172 56.9709 57.1072 57.1833 57.3692 57.5543 57.7167 57.9473 58.0251 58.1938 58.2525 58.7480 58.8150 58.9487 59.1253 59.1659 59.4635 59.5394 59.5970 59.8856 59.9231 60.0431 60.1296 60.6256 60.7693 61.1415 61.5549 61.8428 62.0048 62.3150 62.5902 62.7241 62.9476 63.0614 63.2709 63.4109 63.7783 63.8382 63.9148 64.1447 64.2839 64.4380 64.6163 64.8309 65.0165 65.1170 65.1854 65.3627 65.4150 65.8236 66.0110 66.2455 66.4885 66.5873 67.0431 67.0596 67.1486 67.3670 67.4655 67.8884 67.9146 68.1696 68.2277 68.5846 68.8792 68.9124 69.0025 69.2149 69.3252 69.6200 69.8240 70.1298 70.2934 70.8446 71.2437 71.2818 71.6852 72.0368 72.2890 72.3124 72.6150 72.8977 73.5514 73.6614 73.8436 73.9166 74.3413 74.4761 74.6034 74.7410 74.9929 75.0703 75.2362 75.8155 75.9205 75.9750 76.2123 76.3503 76.5367 76.6812 76.8349 76.9870 77.1327 77.3486 77.4543 77.6118 77.7270 77.9381 78.0897 78.2719 78.5163 78.7349 78.8361 79.0369 79.0939 79.1017 79.3261 79.3652 79.5111 79.5883 79.7355 79.8450 79.8920 80.1621 80.2864 80.4350 80.6307 80.8769 80.9847 81.1483 81.3349 81.4819 81.5198 81.5898 81.8113 81.9819 82.0124 82.0800 82.4313 82.5321 82.6387 82.7504 82.8797 82.9903 83.1031 83.3653 83.4812 83.6967 83.8311 84.0664 84.2278 84.2808 84.3708 84.5855 84.7204 84.8254 85.0126 85.0594 85.2350 85.2734 85.3720 85.4431 85.5926 85.6537 85.8498 86.0122 86.1318 86.2025 86.4207 86.5152 86.5593 86.6433 86.7088 86.9085 87.0359 87.2304 87.2894 87.4131 87.6039 87.6964 87.8976 88.1250 88.3038 88.3599 88.5590 88.6880 88.7518 88.8913 88.9343 89.1068 89.3044 89.3602 89.4776 89.5951 89.7882 89.8106 89.8498 90.1817 90.2698 90.3850 90.5699 90.7878 90.9349 91.0508 91.2046 91.3110 91.4010 91.5630 91.7143 91.8603 91.9950 92.1218 92.2750 92.4368 92.6394 92.7479 92.8622 92.9028 92.9710 93.1086 93.2042 93.2404 93.4962 93.5949 93.6762 93.7758 93.9100 94.0304 94.2664 94.3822 94.5004 94.5986 94.6359 94.7758 94.9997 95.1965 95.2408 95.4854 95.5437 95.7263 95.8091 95.9323 95.9699 96.1974 96.3400 96.4780 96.6321 96.8554 96.8772 97.0078 97.0516 97.2744 97.3679 97.4945 97.6394 97.7768 97.8748 97.9185 98.1208 98.3361 98.3566 98.5445 98.7998 98.9565 99.0098 99.0960 99.3964 99.5401 99.7048 100.0245 100.2555 100.4118 100.6709 100.9036 100.9400 101.1295 101.3355 101.5123 101.6037 101.9086 101.9172 102.1936 102.4059 102.5956 102.7520 102.8443 103.2883 103.4446 103.5521 103.8690 104.1325 104.3290 104.6074 104.7398 104.7904 104.9977 105.0997 105.4260 105.5009 105.6122 105.7665 105.8517 105.9882 106.1375 106.2970 106.3403 106.4925 106.5563 106.6705 106.8800 106.9771 107.1322 107.4083 107.5053 107.5795 107.7577 107.9189 108.0315 108.4181 108.6037 108.7274 108.8957 109.0516 109.2003 109.4611 109.5185 109.7507 109.8667 110.2004 110.3608 110.4080 110.6164 110.6378 110.8465 110.8875 111.0774 111.4498 111.5234 111.6147 111.9387 112.0119 112.1745 112.4571 112.7107 112.9371 113.0879 113.0990 113.3035 113.4704 113.8233 113.8848 114.0533 114.1590 114.3459 114.7912 114.8791 115.1716 115.2832 115.5843 115.6343 115.7795 115.8029 116.0448 116.1404 116.1966 116.4075 116.4686 116.6221 116.7447 116.8425 116.9693 117.2938 117.4632 117.5735 117.6790 117.8356 117.9117 118.1545 118.2434 118.4484 118.4792 118.6159 118.7058 118.8527 118.9529 119.1480 119.2481 119.3952 119.5116 119.6160 119.9439 120.0541 120.2726 120.3896 120.4959 120.6465 121.0028 121.1505 121.2885 121.5583 121.7908 122.1034 122.2206 122.4108 122.5840 122.7326 123.0303 123.2269 123.5504 123.6331 123.8115 124.2864 124.6703 124.9425 125.2896 125.6406 125.7977 125.9555 126.3657 126.4676 126.7463 126.8791 127.3415 127.6352 127.9064 128.0058 128.0907 128.6482 128.8493 129.0980 129.2571 129.4599 129.8222 129.8714 129.9734 130.2407 130.3806 130.5536 130.6507 130.8210 131.1993 131.3864 131.4754 131.6309 131.7405 131.9742 132.1142 132.3451 132.8728 132.9834 133.2517 133.2835 133.4567 133.8100 134.0407 134.3305 134.5228 134.7687 134.9967 135.3524 135.4664 135.7667 136.0827 136.3400 137.1504 137.2355 137.4095 137.9258 137.9792 138.2991 138.5451 138.7603 139.1138 139.4392 139.6324 139.9905 140.2103 140.6849 140.8246 141.1992 141.3493 142.2605 142.3049 142.7089 143.1524 143.3096 143.6735 143.8301 144.2397 144.3332 144.4096 144.4934 144.6201 144.8553 145.1945 145.2923 145.4700 145.6967 146.1856 146.3458 146.8312 147.0359 147.4325 147.6640 147.7795 147.9180 148.1025 148.3431 148.5407 149.0695 149.1204 149.4497 149.7995 150.2301 150.4078 150.5540 150.6072 151.0807 151.4088 151.6798 152.0619 152.2029 152.5865 152.8367 153.2512 153.6445 153.8643 154.5720 154.6779 155.2955 155.8164 156.0285 156.2898 156.5985 156.9514 157.1511 157.5258 157.8322 157.9687 158.6841 159.1542 159.5197 159.6309 160.2302 160.4592 160.6286 160.8781 161.5721 161.9735 162.6094 162.6217 163.4764 164.3029 165.3516 167.0358 168.1847 169.4034 170.3122 171.5029 172.4829 172.7642 173.0061 174.5685 175.8488 177.7938 178.5361 178.7593 180.6679 182.5528 185.3651 186.5431 186.9704 187.5187 188.9219 189.5641 192.2374 192.5689 193.3095 195.2607 197.0611 198.9566 202.2101 204.9582 206.4555 207.2452 221.2992 222.2373 222.7358 223.1052 223.1723 224.0942 225.9069 226.5322 228.2150 229.4148 294.5896 295.6219 296.1464 298.8996 309.1290 314.0519 608.1344 618.1071 621.1627 625.4605 630.4712 631.1300 631.6805 632.4567 634.0435 634.2219 635.0018 635.1677 636.7267 636.7978 637.8002 640.1990 642.2673 643.4462 647.6878 650.8040 657.3532 658.0545 704.5354 711.0088 876.3045 1200.3996 1212.6145 1214.9183 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 -0.051927 -0.054864 -0.275201 -0.443534 -0.328437 -0.087104 0.143955 -0.071756 -0.080234 -0.271216 -0.284040 -0.193564 0.364981 0.067177 0.411450 0.055663 -0.227036 -0.200673 -0.272599 0.276995 -0.124960 -0.213233 0.292225 -0.189337 -0.254182 -0.143631 -0.118772 -0.188390 0.120700 0.103759 0.095082 0.101344 0.095225 0.099728 0.092246 0.103023 0.139713 0.137051 0.145370 0.148648 0.161833 0.149073 0.150320 0.145133 0.159000 0.157372 0.157625 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 17.0519 17.0549 8.2752 8.4435 8.3284 7.0871 5.8560 6.0718 6.0802 6.2712 6.2840 6.1936 5.6350 5.9328 5.5886 5.9443 6.2270 6.2007 6.2726 5.7230 6.1250 6.2132 5.7078 6.1893 6.2542 6.1436 6.1188 6.1884 0.8793 0.8962 0.9049 0.8987 0.9048 0.9003 0.9078 0.8970 0.8603 0.8629 0.8546 0.8514 0.8382 0.8509 0.8497 0.8549 0.8410 0.8426 0.8424 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 -0.0519 -0.0549 -0.2752 -0.4435 -0.3284 -0.0871 0.1440 -0.0718 -0.0802 -0.2712 -0.2840 -0.1936 0.3650 0.0672 0.4114 0.0557 -0.2270 -0.2007 -0.2726 0.2770 -0.1250 -0.2132 0.2922 -0.1893 -0.2542 -0.1436 -0.1188 -0.1884 0.1207 0.1038 0.0951 0.1013 0.0952 0.0997 0.0922 0.1030 0.1397 0.1371 0.1454 0.1486 0.1618 0.1491 0.1503 0.1451 0.1590 0.1574 0.1576 1.2926 1.2518 2.1286 2.0611 2.0836 3.1120 3.7347 3.9109 3.8194 3.8835 3.9157 3.8791 4.1740 4.1960 3.7344 3.5307 4.0747 3.9483 3.9487 3.7357 3.8548 4.0108 3.6904 3.8965 4.0093 3.8932 3.8831 3.9095 1.0183 1.0277 1.0188 0.9994 1.0011 1.0026 0.9997 0.9987 1.0083 1.0174 1.0060 1.0159 0.9893 1.0037 1.0061 1.0084 0.9905 0.9890 0.9905 1.2926 1.2518 2.1286 2.0611 2.0836 3.1120 3.7347 3.9109 3.8194 3.8835 3.9157 3.8791 4.1740 4.1960 3.7344 3.5307 4.0747 3.9483 3.9487 3.7357 3.8548 4.0108 3.6904 3.8965 4.0093 3.8932 3.8831 3.9095 1.0183 1.0277 1.0188 0.9994 1.0011 1.0026 0.9997 0.9987 1.0083 1.0174 1.0060 1.0159 0.9893 1.0037 1.0061 1.0084 0.9905 0.9890 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 1.2013 1.1538 1.1349 0.8704 1.8793 0.9572 0.9388 3.0574 0.9658 0.8698 0.9375 0.9275 0.8767 0.9952 1.0002 1.0202 1.0194 0.9883 0.9927 0.9891 0.9889 0.9902 0.9959 1.8577 0.9694 0.8806 0.9337 0.9837 1.3547 1.3151 1.3708 0.9681 1.4204 1.0009 1.3974 1.4175 0.9903 0.9813 1.3478 1.3816 1.4174 0.9674 1.4347 0.9850 1.4155 0.9762 1.4045 0.9787 0.9822 0 13 1 13 2 12 2 14 3 12 4 19 4 22 5 16 6 7 6 8 6 9 6 10 7 8 7 11 7 28 8 12 8 29 9 30 9 31 9 32 10 33 10 34 10 35 11 13 11 36 14 15 14 16 14 37 15 17 15 18 17 19 17 38 18 20 18 39 19 21 20 21 20 40 21 41 22 23 22 24 23 25 23 42 24 26 24 43 25 27 25 44 26 27 26 45 27 46 -0.026181425 -2050.709898025665 -3.36963 1.30517 -2.06445 -1.45244 0.79138 -0.66106 29.06967 -28.21270 0.85697 2.33096 5.92483