Orca 5.0.3 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl O O O 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 H 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 371.1288999999997 AuxInfo=1/0/N:9,10,26,24,25,19,17,22,23,20,16,11,14,15,21,18,7,13,8,12,6,1,2,4,3,5/E:(1,2)(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,20.3,24.1/rA:46nClClOO1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s15;s5s16;s17;s18s19;s5;s21;s21;s22;s23;s24s25;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:3.9935,-.7575,1.2527;5.2659,-3.2564,.568;-1.0823,-1.4334,1.0265;-2.0835,-3.1152,-.0537;-3.0005,3.4373,-.3799;.7794,-1.7407,-1.503;1.4709,-1.96,-.1817;.1952,-2.7055,-.4923;1.3509,-2.3483,-2.7603;.132,-.3967,-1.7326;2.7253,-2.7202,-.0925;-1.1021,-2.4483,.1737;3.8367,-2.2963,.4948;-2.3231,-1.0005,1.6105;-3.0572,-.0815,.6765;-2.6641,1.2518,.5955;-4.0981,-.5444,-.1215;-3.3019,2.1087,-.2911;-4.7341,.3239,-.9977;-4.3358,1.6472,-1.0957;-1.7161,3.8692,-.1827;-.6372,3.2634,-.8153;-1.5313,4.9809,.6257;.6372,3.7741,-.6187;-.252,5.491,.8014;.8365,4.8872,.1882;1.3796,-1.134,.5136;.305,-3.7504,-.7633;.5841,-2.3995,-3.5355;2.1686,-1.736,-3.1457;1.7306,-3.3588,-2.6127;-.1466,.1063,-.8088;.826,.2592,-2.2621;-.7644,-.4935,-2.3489;2.7554,-3.7068,-.54;-2.9346,-1.8559,1.8988;-2.0283,-.4755,2.5177;-1.8668,1.6132,1.2348;-4.4166,-1.5764,-.0572;-5.5448,-.0341,-1.6189;-4.8285,2.324,-1.7826;-.7862,2.407,-1.4612;-2.382,5.4454,1.1085;1.4782,3.3006,-1.1091;-.1093,6.3607,1.4297;1.833,5.283,.334; 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 1498 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 204 Dim 1108 ENuc 2541.3196863329 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 6.886e-06 Time for diagonalization 0.733 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.579 sec Total time needed 1.327 sec 17 17 8 8 8 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 1 371.1288999999997 AuxInfo=1/0/N:9,10,26,24,25,19,17,22,23,20,16,11,14,15,21,18,7,13,8,12,6,1,2,4,3,5/E:(1,2)(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,20.3,24.1/rA:46nClClOO1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s15;s5s16;s17;s18s19;s5;s21;s21;s22;s23;s24s25;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:3.9935,-.7575,1.2527;5.2659,-3.2564,.568;-1.0823,-1.4334,1.0265;-2.0835,-3.1152,-.0537;-3.0005,3.4373,-.3799;.7794,-1.7407,-1.503;1.4709,-1.96,-.1817;.1952,-2.7055,-.4923;1.3509,-2.3483,-2.7603;.132,-.3967,-1.7326;2.7253,-2.7202,-.0925;-1.1021,-2.4483,.1737;3.8367,-2.2963,.4948;-2.3231,-1.0005,1.6105;-3.0572,-.0815,.6765;-2.6641,1.2518,.5955;-4.0981,-.5444,-.1215;-3.3019,2.1087,-.2911;-4.7341,.3239,-.9977;-4.3358,1.6472,-1.0957;-1.7161,3.8692,-.1827;-.6372,3.2634,-.8153;-1.5313,4.9809,.6257;.6372,3.7741,-.6187;-.252,5.491,.8014;.8365,4.8872,.1882;1.3796,-1.134,.5136;.305,-3.7504,-.7633;.5841,-2.3995,-3.5355;2.1686,-1.736,-3.1457;1.7306,-3.3588,-2.6127;-.1466,.1063,-.8088;.826,.2592,-2.2621;-.7644,-.4935,-2.3489;2.7554,-3.7068,-.54;-2.9346,-1.8559,1.8988;-2.0283,-.4755,2.5177;-1.8668,1.6132,1.2348;-4.4166,-1.5764,-.0572;-5.5448,-.0341,-1.6189;-4.8285,2.324,-1.7826;-.7862,2.407,-1.4612;-2.382,5.4454,1.1085;1.4782,3.3006,-1.1091;-.1093,6.3607,1.4297;1.833,5.283,.334; 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" 371.1288999999997 AuxInfo=1/0/N:9,10,26,24,25,19,17,22,23,20,16,11,14,15,21,18,7,13,8,12,6,1,2,4,3,5/E:(1,2)(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,20.3,24.1/rA:46nClClOO1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s15;s5s16;s17;s18s19;s5;s21;s21;s22;s23;s24s25;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:3.9935,-.7575,1.2527;5.2659,-3.2564,.568;-1.0823,-1.4334,1.0265;-2.0835,-3.1152,-.0537;-3.0005,3.4373,-.3799;.7794,-1.7407,-1.503;1.4709,-1.96,-.1817;.1952,-2.7055,-.4923;1.3509,-2.3483,-2.7603;.132,-.3967,-1.7326;2.7253,-2.7202,-.0925;-1.1021,-2.4483,.1737;3.8367,-2.2963,.4948;-2.3231,-1.0005,1.6105;-3.0572,-.0815,.6765;-2.6641,1.2518,.5955;-4.0981,-.5444,-.1215;-3.3019,2.1087,-.2911;-4.7341,.3239,-.9977;-4.3358,1.6472,-1.0957;-1.7161,3.8692,-.1827;-.6372,3.2634,-.8153;-1.5313,4.9809,.6257;.6372,3.7741,-.6187;-.252,5.491,.8014;.8365,4.8872,.1882;1.3796,-1.134,.5136;.305,-3.7504,-.7633;.5841,-2.3995,-3.5355;2.1686,-1.736,-3.1457;1.7306,-3.3588,-2.6127;-.1466,.1063,-.8088;.826,.2592,-2.2621;-.7644,-.4935,-2.3489;2.7554,-3.7068,-.54;-2.9346,-1.8559,1.8988;-2.0283,-.4755,2.5177;-1.8668,1.6132,1.2348;-4.4166,-1.5764,-.0572;-5.5448,-.0341,-1.6189;-4.8285,2.324,-1.7826;-.7862,2.407,-1.4612;-2.382,5.4454,1.1085;1.4782,3.3006,-1.1091;-.1093,6.3607,1.4297;1.833,5.283,.334; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O C H 2.3800 1.6280 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 2714 GEPOL Volume 2784.0180 GEPOL Surface-area 1551.4169 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.9s -1958.44762170 2541.31968633 -4499.76730803 -7735.72256265 3235.95525462 -0.02542602 -3911.01255191 1952.56493021 2.00301280 101.999894805187 101.999894805187 203.999789610375 -143.506038214945 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6492 -2765.6054 -524.7832 -524.5909 -523.0658 -283.4257 -282.7626 -281.5948 -281.5156 -281.2542 -280.5388 -280.3543 -280.2613 -280.1873 -280.1467 -279.8424 -279.8387 -279.8249 -279.8177 -279.7738 -279.7577 -279.7409 -279.6705 -279.6584 -279.2912 -279.2708 -260.9172 -260.8729 -199.7582 -199.7162 -199.5134 -199.5061 -199.4660 -199.4627 -33.6834 -32.9440 -31.1190 -28.3999 -27.5766 -26.9940 -26.5911 -25.9898 -24.7028 -24.0743 -23.9985 -23.6740 -23.3511 -23.0541 -22.4427 -21.9384 -20.7908 -20.5117 -19.8448 -19.5644 -18.9558 -18.7029 -18.2981 -17.8604 -17.7908 -16.8161 -16.7705 -16.4034 -16.2087 -16.1300 -15.9158 -15.8101 -15.6845 -15.5437 -14.9134 -14.8223 -14.7286 -14.4550 -14.3196 -14.2480 -14.0758 -13.9788 -13.7710 -13.7417 -13.6277 -13.2641 -12.9468 -12.9042 -12.8046 -12.7303 -12.6058 -12.4328 -12.1964 -12.0599 -11.9814 -11.7478 -11.7161 -11.6457 -11.4535 -11.1900 -11.0514 -10.5283 -10.2668 -9.6005 -9.3894 -9.3272 -8.8242 -8.4583 1.2067 1.5087 1.6255 1.7679 2.0767 2.2485 2.5292 3.1579 3.3179 3.7856 3.9859 4.0771 4.2524 4.4105 4.5265 4.6070 4.8279 4.8993 4.9568 5.0248 5.1292 5.2540 5.4092 5.5147 5.6236 5.7532 5.7900 5.9623 6.0623 6.0866 6.1990 6.2933 6.3965 6.7172 6.8769 6.9831 7.0640 7.1858 7.2524 7.3635 7.4810 7.7049 7.7730 7.8534 7.9594 8.0920 8.1594 8.2729 8.3031 8.4371 8.4938 8.5978 8.7995 8.8878 9.0227 9.0830 9.1935 9.2971 9.4746 9.5157 9.6302 9.7397 9.7660 9.9220 10.0024 10.0374 10.2099 10.3626 10.3802 10.5453 10.7031 10.8220 10.9106 11.0790 11.1467 11.2419 11.2998 11.3978 11.4203 11.5045 11.6037 11.7249 11.7785 11.8841 11.9883 12.0121 12.1695 12.2055 12.2619 12.4202 12.5647 12.6361 12.6937 12.8466 12.9146 12.9772 13.1083 13.1684 13.2368 13.3866 13.4728 13.5277 13.6996 13.7305 13.7901 13.9688 14.0171 14.1146 14.1757 14.3108 14.4195 14.4832 14.5416 14.6514 14.7485 14.8522 15.0186 15.1138 15.1715 15.2489 15.4569 15.5315 15.6481 15.6769 15.7089 15.7960 15.9604 16.0616 16.1059 16.1993 16.3230 16.4363 16.5856 16.6548 16.7318 16.8571 16.9407 17.0921 17.3188 17.3860 17.5049 17.5840 17.6323 17.8500 18.0226 18.1438 18.2640 18.4659 18.6812 18.8434 19.1136 19.2197 19.2601 19.3400 19.5976 19.6612 19.7395 19.7736 19.9664 20.1098 20.2386 20.3357 20.4432 20.6821 20.8369 20.9922 21.0681 21.1025 21.3148 21.3646 21.4726 21.5014 21.6618 21.7103 21.9444 22.0879 22.1908 22.3357 22.5983 22.6602 22.7595 22.9440 23.0728 23.1593 23.4520 23.6263 23.7677 23.8349 23.9750 24.1975 24.3276 24.4768 24.6549 24.7777 25.0712 25.1055 25.1943 25.2910 25.4895 25.5400 25.6681 25.9621 26.1313 26.2658 26.6344 26.7753 26.9587 27.1447 27.2169 27.3052 27.3839 27.4794 27.6763 27.8446 28.0680 28.3144 28.3543 28.6066 28.7219 28.8965 29.0598 29.1786 29.1811 29.3542 29.5376 29.6119 29.8038 30.0089 30.1146 30.2552 30.3984 30.4412 30.5741 30.6793 30.7535 30.9801 31.1037 31.2406 31.3589 31.4922 31.6328 31.8378 31.8699 32.0426 32.2869 32.3697 32.5406 32.5958 32.7192 32.7716 33.0040 33.2947 33.3220 33.5296 33.7044 33.8166 33.9440 34.0155 34.2104 34.4405 34.5274 34.7560 34.8862 35.1038 35.1721 35.4257 35.5173 35.5977 35.6419 35.7853 35.9745 36.2367 36.3988 36.4371 36.5981 36.7333 36.8583 37.1412 37.2068 37.2593 37.5901 37.6922 37.8555 37.9161 38.0467 38.1045 38.2305 38.3566 38.6017 38.8777 38.9367 39.0275 39.1263 39.1736 39.2997 39.4423 39.4902 39.6394 39.6963 40.1333 40.3020 40.4374 40.6363 40.8349 40.8979 41.0756 41.1475 41.3674 41.3931 41.4799 41.6980 41.9198 42.2011 42.4019 42.4690 42.6190 42.7571 42.9134 43.0794 43.2572 43.3414 43.4724 43.6063 43.7703 43.9369 44.1147 44.1856 44.3980 44.5501 44.6650 44.8167 44.8385 44.9469 45.1112 45.3566 45.3794 45.5201 45.8383 45.9217 46.0391 46.3060 46.3736 46.4120 46.5900 46.7404 47.0524 47.1076 47.3595 47.5103 47.7021 47.8277 47.9309 48.1187 48.1973 48.6082 48.6431 48.7919 49.0448 49.3283 49.3503 49.5781 49.7043 49.7863 50.0727 50.2161 50.3697 50.4229 50.7337 50.7529 50.8599 50.9256 51.1081 51.3485 51.4474 51.7751 51.9978 52.0455 52.1260 52.4348 52.4656 52.5437 52.6878 52.7679 52.9595 53.0877 53.4423 53.5146 53.7569 53.9566 54.3126 54.6167 54.8276 54.9847 55.1343 55.6226 55.9199 56.1130 56.2393 56.3974 56.5517 57.0915 57.1679 57.2238 57.3164 57.5115 57.5823 57.7992 57.8580 58.0308 58.1691 58.3535 58.5488 58.7053 58.9117 59.1246 59.2352 59.3956 59.5029 59.6685 59.8367 60.1380 60.2915 60.5722 60.8731 61.0419 61.2986 61.6015 61.7773 61.8042 61.9896 62.5069 62.5960 62.9423 63.0641 63.1257 63.2007 63.3875 63.5569 63.7643 63.8481 64.4119 64.5268 64.6392 64.9058 65.0395 65.2627 65.5125 65.5750 65.6543 65.7448 65.8490 66.2355 66.3771 66.5408 66.8957 67.2755 67.5872 67.7589 67.8353 67.9570 68.2620 68.4494 68.5404 68.8426 69.0379 69.1326 69.5212 70.1608 70.2836 70.6341 70.7555 71.4881 71.9989 72.1201 72.3202 72.8649 73.0822 73.2226 73.5614 73.5779 73.9283 74.3387 74.5239 74.6259 74.9011 75.0691 75.0794 75.2577 75.5267 75.8381 76.1178 76.2438 76.5510 76.6201 76.6777 76.8102 76.9572 77.1295 77.3404 77.3877 77.5476 77.7456 77.9972 78.2104 78.4006 78.4638 78.6133 78.8641 78.9814 79.0746 79.1973 79.3319 79.4271 79.6662 79.7570 79.8808 79.9821 80.0197 80.3828 80.4570 80.5840 80.8228 80.9209 81.1591 81.5586 81.7809 81.9101 81.9701 82.0814 82.1996 82.4199 82.6043 82.6519 82.7534 82.8252 83.0264 83.0682 83.3077 83.3599 83.5496 83.5691 83.7471 83.9528 84.2420 84.3937 84.5758 84.6549 84.7047 84.8041 85.0260 85.1306 85.2599 85.3449 85.4332 85.6238 85.6920 85.7093 86.0502 86.1939 86.2323 86.3148 86.4840 86.5293 86.5748 86.8126 87.1247 87.1485 87.2296 87.2725 87.3717 87.7860 87.9422 88.1105 88.4055 88.4284 88.5733 88.6421 88.8665 88.9809 89.1116 89.1611 89.2371 89.4119 89.4182 89.5587 89.6391 89.7599 90.0637 90.1542 90.1845 90.3434 90.4013 90.6183 90.7390 90.8801 90.9742 91.3630 91.4948 91.6890 91.9348 91.9830 92.0797 92.2695 92.3523 92.5516 92.6478 92.8375 92.9241 93.0855 93.1955 93.3962 93.4400 93.6210 93.7009 93.8202 93.9021 94.0101 94.0886 94.1952 94.3872 94.4987 94.6010 94.8883 94.9955 95.1855 95.2109 95.3391 95.4391 95.5723 95.9075 96.0372 96.1302 96.1873 96.3894 96.6288 96.7606 96.8074 96.9639 97.0248 97.2158 97.3052 97.5781 97.6158 97.7627 97.8641 98.0382 98.0776 98.1923 98.5155 98.5852 98.7758 99.0021 99.2366 99.2775 99.2950 99.4838 99.8212 99.9107 100.2214 100.3829 100.7017 100.8106 100.9069 101.0791 101.1802 101.4974 101.5636 101.6579 101.8656 102.2924 102.4203 102.5944 102.7932 102.8791 103.2599 103.5924 103.6853 103.8080 104.0342 104.2463 104.4774 104.7336 104.8015 105.0309 105.1861 105.3840 105.4680 105.5061 105.5899 105.6482 105.8434 105.8959 106.0685 106.1717 106.3114 106.4680 106.5496 106.8056 106.9266 107.1959 107.2820 107.4979 107.5510 107.6558 107.8190 108.0095 108.2089 108.4459 108.6043 108.9755 109.1573 109.3605 109.4972 109.7192 109.7331 110.1729 110.2053 110.3653 110.4993 110.6977 110.7396 111.0505 111.2094 111.3005 111.4562 111.6648 111.9214 111.9549 112.0929 112.4365 112.6200 112.9753 113.1172 113.2073 113.3288 113.4938 113.7579 113.9538 114.1159 114.2559 114.6313 114.7929 114.9797 115.1109 115.1765 115.3497 115.6310 115.8093 116.1301 116.2020 116.3776 116.5314 116.6031 116.8570 116.9626 117.1392 117.1906 117.2083 117.4164 117.5436 117.8238 117.8618 118.0407 118.1332 118.1947 118.2466 118.4778 118.5562 118.7852 118.9115 119.0322 119.0800 119.2330 119.3031 119.5125 119.6182 119.9783 120.0704 120.2399 120.3520 120.5356 120.8111 120.9860 121.1201 121.1931 121.3147 121.5035 121.6843 122.2532 122.5647 122.8346 122.8589 123.0715 123.4125 123.6743 123.8223 123.9688 124.4366 125.0197 125.1070 125.3234 125.5622 125.9443 126.1867 126.4013 126.6145 126.9075 127.1421 127.6717 128.1610 128.6472 128.8435 129.1560 129.3280 129.4275 129.5445 129.7419 129.9374 130.0021 130.3269 130.3987 130.8423 130.9844 131.1076 131.2089 131.3780 131.4579 131.6828 131.7990 132.2185 132.6848 132.7208 132.8747 132.9605 133.1943 133.2988 133.8097 134.4125 134.7571 134.9154 135.1859 135.4600 135.6876 135.8081 135.8316 135.9433 136.6610 136.8048 136.9891 137.1979 137.8025 138.0933 138.1724 138.5304 138.7249 139.0896 139.4394 139.6240 139.6801 139.8494 140.2972 140.6118 141.2573 141.4303 141.9172 142.0440 142.3107 142.7910 143.5898 143.8827 144.1456 144.3212 144.4136 144.6408 144.7117 145.0328 145.4461 145.6244 145.6688 146.1051 146.3391 146.6496 146.7495 147.2872 147.5922 147.7072 148.1146 148.2271 148.2995 148.5535 148.8526 149.2078 149.4697 149.9554 150.1829 150.3745 150.5342 150.7506 151.0405 151.4871 151.8839 152.2946 152.5578 152.6041 152.8042 153.1624 153.8259 154.0277 154.4025 154.6800 154.9882 155.3105 155.8322 156.1921 156.3750 156.6199 157.2449 157.2856 157.7849 158.3554 158.7436 159.0720 159.7577 160.1760 160.2171 160.6063 160.9174 161.5192 162.3572 162.6607 163.3239 163.8644 164.4294 165.6162 167.4434 169.0177 169.8563 172.0524 172.1656 172.8781 173.0319 174.3724 175.8524 177.3579 178.1040 179.8730 180.8646 181.5778 185.4046 186.6184 186.9000 187.3423 188.4010 189.7416 192.0334 192.5585 193.7269 195.8268 195.9203 198.6840 201.9290 204.9742 206.4442 207.3730 221.3800 221.7863 222.4499 222.9499 223.0259 223.5511 225.8416 225.9992 227.8789 229.3091 294.5328 294.7654 295.7104 297.1673 308.5487 313.4184 608.9622 618.4722 620.2848 626.2009 629.3942 631.0579 631.9784 634.0240 634.2377 635.2465 635.4349 635.8122 636.7575 637.0007 639.2996 640.0021 643.6404 647.7626 651.2879 657.2885 658.0704 701.9850 707.4934 1199.0891 1210.5515 1215.0042 -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 Cl Cl O O O 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 H -0.057975 -0.060453 -0.269139 -0.459726 -0.330596 0.106166 0.057211 -0.110721 -0.264147 -0.284371 -0.223649 0.401645 0.041180 0.052101 -0.005465 -0.238386 -0.178953 0.293914 -0.130830 -0.239953 0.271315 -0.208617 -0.227504 -0.160895 -0.131482 -0.170685 0.085337 0.099380 0.099341 0.099859 0.090390 0.077445 0.103757 0.108135 0.131600 0.118786 0.121446 0.143494 0.142623 0.157198 0.146403 0.189419 0.144896 0.154506 0.157813 0.158187 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 Cl Cl O O O 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 H 17.0580 17.0605 8.2691 8.4597 8.3306 5.8938 5.9428 6.1107 6.2641 6.2844 6.2236 5.5984 5.9588 5.9479 6.0055 6.2384 6.1790 5.7061 6.1308 6.2400 5.7287 6.2086 6.2275 6.1609 6.1315 6.1707 0.9147 0.9006 0.9007 0.9001 0.9096 0.9226 0.8962 0.8919 0.8684 0.8812 0.8786 0.8565 0.8574 0.8428 0.8536 0.8106 0.8551 0.8455 0.8422 0.8418 17.0000 17.0000 8.0000 8.0000 8.0000 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 1.0000 -0.0580 -0.0605 -0.2691 -0.4597 -0.3306 0.1062 0.0572 -0.1107 -0.2641 -0.2844 -0.2236 0.4016 0.0412 0.0521 -0.0055 -0.2384 -0.1790 0.2939 -0.1308 -0.2400 0.2713 -0.2086 -0.2275 -0.1609 -0.1315 -0.1707 0.0853 0.0994 0.0993 0.0999 0.0904 0.0774 0.1038 0.1081 0.1316 0.1188 0.1214 0.1435 0.1426 0.1572 0.1464 0.1894 0.1449 0.1545 0.1578 0.1582 1.2674 1.2452 2.1281 2.0422 2.0820 3.7477 3.8036 3.8647 3.9014 3.9098 3.8813 4.2144 4.2064 3.8283 3.6254 3.9148 3.9329 3.6978 3.9325 4.0065 3.7285 3.9078 3.9997 3.9132 3.8874 3.9005 1.0400 1.0313 1.0012 1.0017 1.0047 1.0078 0.9998 0.9975 1.0162 1.0092 0.9990 1.0084 1.0169 0.9896 1.0065 0.9692 1.0075 0.9952 0.9892 0.9901 1.2674 1.2452 2.1281 2.0422 2.0820 3.7477 3.8036 3.8647 3.9014 3.9098 3.8813 4.2144 4.2064 3.8283 3.6254 3.9148 3.9329 3.6978 3.9325 4.0065 3.7285 3.9078 3.9997 3.9132 3.8874 3.9005 1.0400 1.0313 1.0012 1.0017 1.0047 1.0078 0.9998 0.9975 1.0162 1.0092 0.9990 1.0084 1.0169 0.9896 1.0065 0.9692 1.0075 0.9952 0.9892 0.9901 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.1881 1.1585 1.2095 0.8636 1.9031 0.9654 0.9282 0.8696 0.8871 0.9591 0.9572 0.9381 1.0101 0.9888 1.0250 1.0008 0.9870 0.9950 0.9857 0.9785 0.9867 0.9938 1.8574 0.9564 0.9076 1.0198 0.9898 1.3689 1.3654 1.3641 0.9775 1.4383 0.9795 1.3792 1.4432 0.9822 0.9843 1.3639 1.3996 1.4250 0.9452 1.4242 0.9841 1.4149 0.9778 1.4096 0.9780 0.9827 0 12 1 12 2 11 2 13 3 11 4 17 4 20 5 6 5 7 5 8 5 9 6 7 6 10 6 26 7 11 7 27 8 28 8 29 8 30 9 31 9 32 9 33 10 12 10 34 13 14 13 35 13 36 14 15 14 16 15 17 15 37 16 18 16 38 17 19 18 19 18 39 19 40 20 21 20 22 21 23 21 41 22 24 22 42 23 25 23 43 24 25 24 44 25 45 -0.024879999 -1958.472501699785 -24.60705 24.77524 0.16819 11.25625 -10.74961 0.50663 -14.31938 14.02279 -0.29659 0.61068 1.55223