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:.48,-1.4354,2.638;1.9702,-3.4549,4.0747;-1.7868,-1.6599,-.7126;.0601,-.6387,-1.4373;-.8529,4.0347,.1446;-2.5155,.1854,-3.4859;1.3512,-3.4959,-1.1119;1.6384,-2.6697,.0911;.2075,-2.7921,-.3951;1.8341,-3.0134,-2.4566;1.343,-4.9996,-.9807;1.9965,-3.2615,1.3986;-.4577,-1.5906,-.9124;1.5421,-2.7859,2.5496;-2.5489,-.4867,-.9597;-2.1826,.6271,-.0033;-2.4864,-.105,-2.3751;-1.6916,1.8487,-.4371;-2.3269,.3684,1.3562;-1.3167,2.8041,.5003;-1.9587,1.3348,2.2781;-1.4435,2.5513,1.8582;-.0942,4.204,-.9826;.9104,3.3148,-1.3455;-.3301,5.35,-1.7279;1.672,3.5816,-2.4742;.4487,5.6098,-2.8465;1.447,4.7252,-3.2288;2.0967,-1.7037,-.1074;-.4363,-3.4461,.1815;1.1555,-3.3276,-3.2513;2.8121,-3.4499,-2.6682;1.9429,-1.9326,-2.5129;2.3536,-5.3992,-1.0867;.7276,-5.4462,-1.7638;.9485,-5.337,-.0214;2.6746,-4.1075,1.4266;-3.581,-.796,-.7755;-1.5913,2.0581,-1.4949;-2.7218,-.5803,1.697;-2.0667,1.1387,3.3367;-1.1462,3.3039,2.5775;1.1032,2.4221,-.7634;-1.1145,6.0345,-1.4302;2.4513,2.8869,-2.7598;.265,6.5055,-3.4256;2.0478,4.9259,-4.106; 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 2871.8314974584 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 6.441e-06 Time for diagonalization 0.628 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.646 sec Total time needed 1.288 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:.48,-1.4354,2.638;1.9702,-3.4549,4.0747;-1.7868,-1.6599,-.7126;.0601,-.6387,-1.4373;-.8529,4.0347,.1446;-2.5155,.1854,-3.4859;1.3512,-3.4959,-1.1119;1.6384,-2.6697,.0911;.2075,-2.7921,-.3951;1.8341,-3.0134,-2.4566;1.343,-4.9996,-.9807;1.9965,-3.2615,1.3986;-.4577,-1.5906,-.9124;1.5421,-2.7859,2.5496;-2.5489,-.4867,-.9597;-2.1826,.6271,-.0033;-2.4864,-.105,-2.3751;-1.6916,1.8487,-.4371;-2.3269,.3684,1.3562;-1.3167,2.8041,.5003;-1.9587,1.3348,2.2781;-1.4435,2.5513,1.8582;-.0942,4.204,-.9826;.9104,3.3148,-1.3455;-.3301,5.35,-1.7279;1.672,3.5816,-2.4742;.4487,5.6098,-2.8465;1.447,4.7252,-3.2288;2.0967,-1.7037,-.1074;-.4363,-3.4461,.1815;1.1555,-3.3276,-3.2513;2.8121,-3.4499,-2.6682;1.9429,-1.9326,-2.5129;2.3536,-5.3992,-1.0867;.7276,-5.4462,-1.7638;.9485,-5.337,-.0214;2.6746,-4.1075,1.4266;-3.581,-.796,-.7755;-1.5913,2.0581,-1.4949;-2.7218,-.5803,1.697;-2.0667,1.1387,3.3367;-1.1462,3.3039,2.5775;1.1032,2.4221,-.7634;-1.1145,6.0345,-1.4302;2.4513,2.8869,-2.7598;.265,6.5055,-3.4256;2.0478,4.9259,-4.106; 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:.48,-1.4354,2.638;1.9702,-3.4549,4.0747;-1.7868,-1.6599,-.7126;.0601,-.6387,-1.4373;-.8529,4.0347,.1446;-2.5155,.1854,-3.4859;1.3512,-3.4959,-1.1119;1.6384,-2.6697,.0911;.2075,-2.7921,-.3951;1.8341,-3.0134,-2.4566;1.343,-4.9996,-.9807;1.9965,-3.2615,1.3986;-.4577,-1.5906,-.9124;1.5421,-2.7859,2.5496;-2.5489,-.4867,-.9597;-2.1826,.6271,-.0033;-2.4864,-.105,-2.3751;-1.6916,1.8487,-.4371;-2.3269,.3684,1.3562;-1.3167,2.8041,.5003;-1.9587,1.3348,2.2781;-1.4435,2.5513,1.8582;-.0942,4.204,-.9826;.9104,3.3148,-1.3455;-.3301,5.35,-1.7279;1.672,3.5816,-2.4742;.4487,5.6098,-2.8465;1.447,4.7252,-3.2288;2.0967,-1.7037,-.1074;-.4363,-3.4461,.1815;1.1555,-3.3276,-3.2513;2.8121,-3.4499,-2.6682;1.9429,-1.9326,-2.5129;2.3536,-5.3992,-1.0867;.7276,-5.4462,-1.7638;.9485,-5.337,-.0214;2.6746,-4.1075,1.4266;-3.581,-.796,-.7755;-1.5913,2.0581,-1.4949;-2.7218,-.5803,1.697;-2.0667,1.1387,3.3367;-1.1462,3.3039,2.5775;1.1032,2.4221,-.7634;-1.1145,6.0345,-1.4302;2.4513,2.8869,-2.7598;.265,6.5055,-3.4256;2.0478,4.9259,-4.106; 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 2736 GEPOL Volume 2925.0591 GEPOL Surface-area 1574.0023 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -2050.68232481 2871.83149746 -4922.51382226 -8520.16413547 3597.65031321 -0.03116998 -4095.17295706 2044.49063225 2.00302848 108.000075725696 108.000075725696 216.000151451391 -151.869769091176 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 -2765.7051 -2765.6801 -525.1994 -524.6465 -523.3751 -392.8613 -283.6621 -282.8593 -282.8518 -281.7005 -281.5276 -281.2257 -280.5658 -280.5589 -280.3615 -280.3513 -280.2516 -280.0057 -279.9690 -279.8712 -279.8521 -279.8024 -279.7934 -279.7536 -279.7074 -279.6151 -279.3322 -279.2401 -260.9704 -260.9482 -199.8100 -199.7911 -199.5697 -199.5579 -199.5418 -199.5376 -34.1494 -33.0070 -31.5306 -28.5049 -28.4080 -27.6208 -27.1738 -26.6444 -26.0621 -25.3398 -24.1617 -24.0750 -23.7142 -23.6240 -23.1463 -22.8691 -21.9571 -21.2946 -20.6764 -20.0377 -19.6625 -19.5937 -18.8994 -18.5988 -18.0278 -17.8481 -17.2822 -17.1210 -16.8075 -16.5199 -16.1541 -16.1056 -15.9948 -15.8889 -15.7454 -15.4737 -15.1243 -14.8058 -14.7435 -14.6561 -14.3431 -14.2677 -14.1025 -13.9988 -13.8588 -13.8223 -13.6444 -13.3824 -13.2151 -13.0296 -12.9719 -12.8753 -12.7107 -12.6011 -12.4488 -12.4273 -12.1898 -12.1349 -12.0454 -11.9731 -11.7829 -11.7120 -11.6147 -11.2762 -10.8728 -10.6221 -10.3317 -9.6552 -9.4252 -9.3872 -9.2173 -8.4549 1.0675 1.3162 1.3758 1.7474 1.9863 2.0935 2.4392 2.6177 2.8432 3.1457 3.4188 3.7331 3.7945 4.0067 4.1879 4.2542 4.4743 4.5179 4.7054 4.8842 4.9435 5.0308 5.0640 5.2275 5.2721 5.5163 5.6238 5.7261 5.8427 6.0297 6.1162 6.1700 6.1823 6.4643 6.5282 6.6019 6.6152 6.8093 7.0784 7.1348 7.1610 7.4134 7.5405 7.6450 7.7690 7.7940 7.8509 7.9390 8.0376 8.1448 8.1535 8.2106 8.2785 8.3554 8.4799 8.6079 8.6305 8.8601 9.0997 9.1432 9.2446 9.2932 9.3575 9.3860 9.4922 9.6085 9.7040 9.8440 9.9667 10.0433 10.1734 10.2445 10.3073 10.4859 10.6602 10.7458 10.7948 10.8773 10.9848 11.1086 11.1743 11.2527 11.3739 11.4386 11.5030 11.6171 11.7686 11.8364 11.9424 11.9500 12.0075 12.1368 12.2191 12.3374 12.3917 12.4766 12.6876 12.7837 12.8002 12.9001 12.9970 13.0409 13.2300 13.3351 13.3540 13.5478 13.6496 13.6824 13.7646 13.8129 13.9761 14.1377 14.1809 14.2210 14.3594 14.3857 14.4676 14.5164 14.7516 14.7860 14.8241 14.8846 14.9845 15.0653 15.1678 15.2011 15.3436 15.3930 15.5045 15.5829 15.6742 15.7777 15.9160 15.9612 15.9917 16.0992 16.1714 16.3586 16.4340 16.5025 16.6757 16.7630 16.8398 16.9169 17.0925 17.2504 17.3039 17.3300 17.6658 17.7486 17.8664 18.0778 18.1670 18.3429 18.4396 18.5191 18.5919 18.8149 18.9309 19.0091 19.1202 19.2702 19.5716 19.6899 19.8061 19.9807 20.1772 20.3119 20.3765 20.4255 20.5140 20.6575 20.8162 20.9492 20.9973 21.0499 21.1588 21.3255 21.3580 21.5232 21.7054 21.8949 21.9835 22.0183 22.1612 22.2675 22.4299 22.5398 22.6548 22.8865 23.0770 23.2136 23.3602 23.3997 23.5973 23.6736 23.7307 23.9488 24.0421 24.1784 24.4507 24.5704 24.6584 24.8338 24.9917 25.2364 25.2841 25.3497 25.6354 25.8423 25.9800 26.2100 26.2868 26.3757 26.5473 26.6514 26.7277 27.1417 27.3039 27.3711 27.4906 27.7527 27.8753 27.9152 28.1071 28.1611 28.2461 28.3745 28.6886 28.7304 28.8224 28.9611 29.2028 29.2677 29.3159 29.4804 29.5627 29.7708 29.7779 29.8974 29.9873 30.1693 30.2592 30.4494 30.6146 30.7042 30.8273 30.9650 31.0887 31.2801 31.4447 31.5781 31.8060 31.8395 31.9517 32.1555 32.3984 32.5729 32.5859 32.8493 32.8803 32.9608 33.1684 33.2006 33.4076 33.5680 33.7472 33.7753 33.9655 34.1972 34.2824 34.3828 34.5183 34.6658 34.9678 35.0100 35.1647 35.2756 35.3485 35.5685 35.7485 35.8748 36.1836 36.2908 36.3176 36.3971 36.4748 36.7382 36.8904 37.0278 37.1804 37.2560 37.4138 37.5553 37.7336 37.8144 37.9014 38.1225 38.2318 38.2853 38.4115 38.6119 38.6424 38.7767 38.9619 39.0379 39.1124 39.1588 39.3015 39.3987 39.5933 39.7086 39.8914 39.9497 40.0921 40.4408 40.4730 40.5636 40.9156 40.9629 41.0129 41.2005 41.3563 41.5637 41.7533 41.8610 42.0420 42.1464 42.1598 42.3895 42.4728 42.6516 42.7417 42.8975 42.9807 43.0496 43.3032 43.3846 43.4623 43.7392 43.9026 43.9442 44.1672 44.2470 44.3714 44.4198 44.5872 44.6513 44.7566 44.8307 44.9617 45.1624 45.4302 45.6302 45.7467 45.9343 46.0591 46.1625 46.2996 46.4815 46.5972 46.8386 46.8813 47.0869 47.2642 47.5090 47.5884 47.6578 47.8764 48.0115 48.2376 48.4507 48.5749 48.8270 48.9160 49.0791 49.1830 49.4247 49.5589 49.9016 50.0632 50.1056 50.3416 50.3787 50.5933 50.8153 50.9295 51.0274 51.2700 51.4023 51.4115 51.5087 51.7263 51.8602 52.1906 52.2737 52.3660 52.7052 52.8814 52.9096 52.9264 53.1619 53.3325 53.5719 53.6962 54.1222 54.5592 54.6496 54.8824 54.9470 55.1244 55.3615 55.5608 55.6767 55.8770 56.1630 56.2614 56.4690 56.5162 56.7036 56.8891 57.0916 57.1762 57.2869 57.4536 57.5408 57.7988 57.8297 58.2007 58.4568 58.6752 58.8829 59.1129 59.2524 59.3812 59.4279 59.5838 59.7172 60.0193 60.0763 60.2813 60.4084 60.7388 60.9265 61.3351 61.7103 61.8517 62.0683 62.3641 62.6178 62.9020 62.9807 63.0871 63.1817 63.4630 63.5016 63.7799 63.9255 64.0735 64.3300 64.3935 64.5794 64.9074 64.9114 65.2321 65.4344 65.5181 65.7069 65.9601 66.2037 66.5178 66.7658 66.9147 67.1643 67.2666 67.4606 67.4915 67.5605 67.8092 67.9828 68.2133 68.3181 68.6176 68.8181 69.1011 69.3849 69.4885 69.6645 69.9760 70.1353 70.3752 70.8987 71.2484 71.3148 71.7431 71.8601 72.1452 72.3407 72.5561 72.9620 73.1817 73.3178 73.4639 73.6204 74.0336 74.2941 74.4208 74.5195 74.8958 74.9763 75.2083 75.2905 75.6032 75.8425 76.0973 76.3140 76.4552 76.6816 76.7598 77.0284 77.1406 77.2651 77.3302 77.5034 77.7590 77.8353 77.8999 78.1875 78.3327 78.4290 78.5867 78.7865 78.8713 78.9468 79.1535 79.3098 79.3559 79.4341 79.4641 79.7792 79.8330 79.9332 80.1147 80.3324 80.4982 80.8757 80.9093 81.2062 81.2222 81.3947 81.5123 81.6556 82.0154 82.0262 82.1175 82.3005 82.3713 82.4688 82.5781 82.6701 82.7725 82.8216 83.0896 83.1804 83.4448 83.5774 83.6764 83.8869 84.1179 84.1673 84.3572 84.5664 84.7736 84.8067 85.0018 85.1302 85.2732 85.3816 85.4028 85.5075 85.5357 85.6529 85.7835 85.8024 86.0480 86.1552 86.2136 86.3564 86.4030 86.5112 86.7490 86.8457 86.9175 87.1301 87.3935 87.5348 87.6254 87.8210 87.9077 88.0583 88.2054 88.3148 88.4288 88.6872 88.7592 88.8525 88.9670 89.0634 89.2021 89.3606 89.4116 89.4804 89.6138 89.6905 89.8589 89.9624 90.0400 90.3818 90.6052 90.6115 90.9447 91.0748 91.1549 91.3106 91.4379 91.6028 91.6666 91.8183 91.9010 92.1142 92.1582 92.3729 92.6311 92.6737 92.7584 92.8763 93.0557 93.1780 93.2237 93.3007 93.4817 93.5383 93.6798 93.7323 93.8008 93.9829 94.1260 94.2261 94.3421 94.4784 94.7483 94.7940 95.0173 95.2020 95.3297 95.4081 95.5209 95.7299 95.8422 95.8785 96.0599 96.1278 96.3878 96.4354 96.6118 96.6696 96.7707 96.8193 96.9641 97.1493 97.3205 97.4016 97.6292 97.7462 97.7794 97.9747 98.1855 98.2716 98.3836 98.4302 98.7293 98.8686 98.9248 99.1941 99.3032 99.4626 99.5963 99.8415 99.9507 100.1043 100.3112 100.4336 100.6587 100.8875 100.9553 101.2055 101.2462 101.5436 101.8031 102.0859 102.3512 102.5160 102.7131 102.8712 103.0202 103.2579 103.5365 103.7530 104.0188 104.1356 104.4751 104.5941 104.7776 104.9010 105.0022 105.3030 105.3598 105.5027 105.5592 105.7149 105.8341 105.9776 106.0569 106.0815 106.2784 106.4843 106.5395 106.8141 106.9854 107.1539 107.2609 107.4240 107.5233 107.6592 107.7975 108.0966 108.2212 108.3105 108.5657 108.6155 108.9749 109.1176 109.2609 109.5338 109.6026 109.8623 109.9099 110.1939 110.3310 110.4188 110.6056 110.7348 110.9485 111.0848 111.3154 111.4008 111.4959 111.6444 111.8755 111.9190 112.2692 112.5852 112.8135 112.8756 113.0728 113.3825 113.4102 113.5674 113.7369 113.8577 113.9529 114.2388 114.5036 114.7950 114.8180 114.9721 115.0982 115.3910 115.5262 115.5537 115.9334 115.9879 116.2018 116.2752 116.3774 116.4836 116.4965 116.6239 117.0306 117.0894 117.3224 117.4015 117.4615 117.6797 117.7054 117.9349 118.0824 118.1470 118.2786 118.4775 118.5409 118.6263 118.7665 118.9249 119.0503 119.1900 119.3246 119.5747 119.7802 120.0582 120.1751 120.2761 120.4301 120.5199 120.6889 121.1369 121.1814 121.3409 121.6632 121.7117 121.9606 122.0714 122.2568 122.7954 122.8650 123.3531 123.4025 123.6453 123.8985 123.9954 124.1475 124.6002 124.8483 125.0093 125.7271 125.8362 126.0185 126.2209 126.5077 126.6576 126.8696 127.4828 127.6947 128.0084 128.1237 128.5071 128.7621 128.8349 129.0111 129.3082 129.3736 129.6051 129.8717 129.9174 130.0202 130.1469 130.5620 130.6626 130.7595 131.1500 131.3444 131.4748 131.6900 131.7810 131.9205 132.2070 132.4336 132.8501 132.8961 133.2472 133.3503 133.6477 133.8848 134.0425 134.1749 134.5018 134.9929 135.1548 135.6048 135.6327 136.0137 136.1161 136.5698 137.1466 137.4389 137.7044 137.8859 138.1998 138.5099 138.6683 138.8413 139.1503 139.4387 139.7045 140.2196 140.4991 140.5869 141.0527 141.2474 141.4399 141.9987 142.4299 142.6033 142.9130 143.5901 143.8068 143.9998 144.1680 144.3610 144.4195 144.5635 144.7460 144.9153 145.2408 145.3714 145.7175 145.9288 146.1358 146.2792 146.3146 147.0445 147.3526 147.6290 147.8336 148.1790 148.2205 148.3648 148.5746 148.7280 149.0424 149.2417 149.6148 150.1221 150.3195 150.5480 150.6150 150.9126 151.3716 151.5498 152.0736 152.5076 152.5774 152.8003 153.5417 153.8124 153.9838 154.6097 154.7721 155.1167 155.3948 155.9492 156.2760 156.6251 156.8354 157.2114 157.3319 157.7298 157.8957 158.6012 159.0554 159.3906 159.5741 160.0966 160.1619 160.2870 161.2445 161.6339 161.9052 162.7725 162.8386 163.5164 164.3784 164.8104 166.8020 168.2874 169.5927 171.1328 171.9821 172.3947 172.5705 172.9367 174.5921 176.8963 177.8267 179.1806 180.2870 180.9446 182.9457 185.3496 185.9812 186.9560 187.4735 188.9582 189.5785 192.3150 192.4207 193.6505 195.2544 197.0488 199.4537 202.3411 204.8809 206.6350 207.9547 221.3297 222.1817 222.8313 223.1480 223.5897 224.1105 225.9053 226.4208 228.2582 229.5427 294.6182 295.5603 296.0836 299.2216 309.2066 314.2584 607.9587 618.2980 621.1120 625.6237 630.6364 630.9520 631.9283 633.1691 634.2781 634.6456 635.2269 635.6096 636.7342 636.8484 637.8957 640.4168 642.2535 644.0165 647.6894 650.7435 657.3937 658.1164 704.4927 711.0992 877.7452 1201.7441 1210.6924 1215.0270 -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 -0.051806 -0.055200 -0.281699 -0.445173 -0.325475 -0.078613 0.133094 -0.037455 -0.115695 -0.271628 -0.279092 -0.229408 0.399054 0.088661 0.481013 0.015080 -0.255542 -0.187017 -0.322376 0.283070 -0.103238 -0.230832 0.293474 -0.195269 -0.253231 -0.137964 -0.118318 -0.186955 0.119573 0.110518 0.101577 0.096684 0.095386 0.102138 0.100261 0.093457 0.140474 0.144880 0.138139 0.147735 0.161662 0.147407 0.150622 0.144899 0.158638 0.157284 0.157202 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 17.0518 17.0552 8.2817 8.4452 8.3255 7.0786 5.8669 6.0375 6.1157 6.2716 6.2791 6.2294 5.6009 5.9113 5.5190 5.9849 6.2555 6.1870 6.3224 5.7169 6.1032 6.2308 5.7065 6.1953 6.2532 6.1380 6.1183 6.1870 0.8804 0.8895 0.8984 0.9033 0.9046 0.8979 0.8997 0.9065 0.8595 0.8551 0.8619 0.8523 0.8383 0.8526 0.8494 0.8551 0.8414 0.8427 0.8428 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 -0.0518 -0.0552 -0.2817 -0.4452 -0.3255 -0.0786 0.1331 -0.0375 -0.1157 -0.2716 -0.2791 -0.2294 0.3991 0.0887 0.4810 0.0151 -0.2555 -0.1870 -0.3224 0.2831 -0.1032 -0.2308 0.2935 -0.1953 -0.2532 -0.1380 -0.1183 -0.1870 0.1196 0.1105 0.1016 0.0967 0.0954 0.1021 0.1003 0.0935 0.1405 0.1449 0.1381 0.1477 0.1617 0.1474 0.1506 0.1449 0.1586 0.1573 0.1572 1.2958 1.2515 2.1248 2.0548 2.0887 3.1057 3.7245 3.8759 3.8465 3.8918 3.9116 3.9166 4.1143 4.1815 3.8386 3.6282 4.0886 3.8901 3.9537 3.7812 3.8349 4.0152 3.6877 3.9071 4.0151 3.8898 3.8812 3.9104 1.0185 1.0252 0.9990 1.0013 1.0183 0.9994 1.0028 0.9994 1.0082 0.9909 1.0150 1.0127 0.9882 1.0052 1.0056 1.0085 0.9904 0.9891 0.9907 1.2958 1.2515 2.1248 2.0548 2.0887 3.1057 3.7245 3.8759 3.8465 3.8918 3.9116 3.9166 4.1143 4.1815 3.8386 3.6282 4.0886 3.8901 3.9537 3.7812 3.8349 4.0152 3.6877 3.9071 4.0151 3.8898 3.8812 3.9104 1.0185 1.0252 0.9990 1.0013 1.0183 0.9994 1.0028 0.9994 1.0082 0.9909 1.0150 1.0127 0.9882 1.0052 1.0056 1.0085 0.9904 0.9891 0.9907 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.1937 1.1460 1.1035 0.8616 1.8544 0.9784 0.9302 3.0481 0.9603 0.8518 0.9485 0.9276 0.8930 0.9851 1.0022 1.0225 1.0237 0.9921 0.9900 0.9855 0.9948 0.9893 0.9880 1.8695 0.9705 0.9580 0.9386 0.9446 1.3220 1.3157 1.3869 0.9529 1.4134 1.0094 1.3930 1.4192 0.9918 0.9820 1.3500 1.3848 1.4193 0.9689 1.4320 0.9847 1.4140 0.9761 1.4056 0.9782 0.9823 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 -0.026781309 -2050.709106113712 4.49308 -4.14828 0.34481 1.30099 -3.07844 -1.77745 -24.71760 25.85631 1.13871 2.13890 5.43664