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 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1 1 2 2 2 3 3 3 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 5 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-1.9315,1.7483,2.2682;7.6765,-1.5347,-.6803;-2.5177,-1.1601,-1.1297;-3.2479,-.4423,.8417;2.8675,1.3221,1.0524;-4.5519,.8359,-1.2131;-5.4988,1.2367,-.3501;-6.3639,.0541,-1.9557;-2.4876,-.0654,-.2584;-2.7731,-2.352,-.3724;-3.1545,1.1182,-.9612;-2.9749,-1.8155,1.0459;-1.0545,.3069,.1086;-1.6505,-3.3543,-.493;-.7227,1.0909,1.2139;-.0049,-.1058,-.7065;.591,1.3972,1.5235;1.3161,.2045,-.4353;1.6126,.9468,.6993;-5.0597,.1133,-2.1854;-6.6026,.7555,-.8202;3.958,.6154,.6187;4.0558,-.7578,.7991;5.0012,1.3298,.0526;5.2028,-1.4209,.3949;6.1555,.6693,-.3396;6.244,-.7033,-.1745;-3.6995,-2.7881,-.7571;-2.6552,1.3133,-1.9091;-3.1103,2.0242,-.3612;-3.821,-2.2681,1.5612;-2.0782,-1.953,1.6617;-.7104,-2.9573,-.1077;-1.5,-3.6649,-1.5272;-1.898,-4.2474,.0836;-.2182,-.6894,-1.5911;.8263,1.9901,2.3979;2.0907,-.1342,-1.1101;-4.5285,-.3286,-3.012;-7.5799,.887,-.387;3.2502,-1.3187,1.2561;4.9206,2.4015,-.0764;5.2798,-2.491,.5321;6.9723,1.2278,-.7763;-7.0467,-.4257,-2.5318; 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 1525 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 210 Dim 1111 ENuc 2726.0646584722 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 6.242e-06 Time for diagonalization 0.716 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.380 sec Total time needed 2.129 sec 17 17 8 8 8 7 7 7 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 1 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-1.9315,1.7483,2.2682;7.6765,-1.5347,-.6803;-2.5177,-1.1601,-1.1297;-3.2479,-.4423,.8417;2.8675,1.3221,1.0524;-4.5519,.8359,-1.2131;-5.4988,1.2367,-.3501;-6.3639,.0541,-1.9557;-2.4876,-.0654,-.2584;-2.7731,-2.352,-.3724;-3.1545,1.1182,-.9612;-2.9749,-1.8155,1.0459;-1.0545,.3069,.1086;-1.6505,-3.3543,-.493;-.7227,1.0909,1.2139;-.0049,-.1058,-.7065;.591,1.3972,1.5235;1.3161,.2045,-.4353;1.6126,.9468,.6993;-5.0597,.1133,-2.1854;-6.6026,.7555,-.8202;3.958,.6154,.6187;4.0558,-.7578,.7991;5.0012,1.3298,.0526;5.2028,-1.4209,.3949;6.1555,.6693,-.3396;6.244,-.7033,-.1745;-3.6995,-2.7881,-.7571;-2.6552,1.3133,-1.9091;-3.1103,2.0242,-.3612;-3.821,-2.2681,1.5612;-2.0782,-1.953,1.6617;-.7104,-2.9573,-.1077;-1.5,-3.6649,-1.5272;-1.898,-4.2474,.0836;-.2182,-.6894,-1.5911;.8263,1.9901,2.3979;2.0907,-.1342,-1.1101;-4.5285,-.3286,-3.012;-7.5799,.887,-.387;3.2502,-1.3187,1.2561;4.9206,2.4015,-.0764;5.2798,-2.491,.5321;6.9723,1.2278,-.7763;-7.0467,-.4257,-2.5318; 1 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" 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-1.9315,1.7483,2.2682;7.6765,-1.5347,-.6803;-2.5177,-1.1601,-1.1297;-3.2479,-.4423,.8417;2.8675,1.3221,1.0524;-4.5519,.8359,-1.2131;-5.4988,1.2367,-.3501;-6.3639,.0541,-1.9557;-2.4876,-.0654,-.2584;-2.7731,-2.352,-.3724;-3.1545,1.1182,-.9612;-2.9749,-1.8155,1.0459;-1.0545,.3069,.1086;-1.6505,-3.3543,-.493;-.7227,1.0909,1.2139;-.0049,-.1058,-.7065;.591,1.3972,1.5235;1.3161,.2045,-.4353;1.6126,.9468,.6993;-5.0597,.1133,-2.1854;-6.6026,.7555,-.8202;3.958,.6154,.6187;4.0558,-.7578,.7991;5.0012,1.3298,.0526;5.2028,-1.4209,.3949;6.1555,.6693,-.3396;6.244,-.7033,-.1745;-3.6995,-2.7881,-.7571;-2.6552,1.3133,-1.9091;-3.1103,2.0242,-.3612;-3.821,-2.2681,1.5612;-2.0782,-1.953,1.6617;-.7104,-2.9573,-.1077;-1.5,-3.6649,-1.5272;-1.898,-4.2474,.0836;-.2182,-.6894,-1.5911;.8263,1.9901,2.3979;2.0907,-.1342,-1.1101;-4.5285,-.3286,-3.012;-7.5799,.887,-.387;3.2502,-1.3187,1.2561;4.9206,2.4015,-.0764;5.2798,-2.491,.5321;6.9723,1.2278,-.7763;-7.0467,-.4257,-2.5318; 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 2535 GEPOL Volume 2782.7624 GEPOL Surface-area 1494.4645 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 0.9s -2045.15064557 2726.06465847 -4771.21530404 -8200.42086303 3429.20555899 -0.10684244 -4084.19799530 2039.04734973 2.00299321 104.999917358257 104.999917358257 209.999834716513 -150.073606374356 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5449 -2765.4183 -525.0242 -524.3054 -524.2302 -396.5555 -395.8065 -394.6584 -283.5463 -283.5109 -282.8187 -282.1309 -282.0304 -281.8762 -281.6946 -281.6429 -281.4959 -281.2450 -280.5644 -280.3835 -280.3233 -280.3064 -280.2678 -280.2334 -280.1849 -280.1616 -279.5137 -260.8207 -260.6908 -199.6575 -199.5242 -199.4235 -199.4068 -199.2909 -199.2840 -34.9892 -34.0020 -33.4149 -31.1198 -30.4896 -28.1822 -28.0736 -27.8679 -26.5965 -26.2706 -25.8947 -24.5420 -24.3762 -24.2039 -23.6570 -23.2851 -22.4674 -22.2797 -21.5423 -21.0315 -20.5227 -20.4085 -20.2623 -19.9525 -19.4831 -19.0968 -18.3645 -18.1826 -17.8511 -17.5209 -17.1725 -17.0768 -16.6349 -16.5187 -16.4039 -16.2560 -16.1318 -15.4503 -15.3693 -15.1285 -14.9339 -14.8453 -14.8025 -14.6338 -14.5920 -14.4767 -14.2275 -14.0693 -13.7582 -13.5741 -13.5162 -13.2677 -13.0422 -12.8524 -12.7049 -12.6651 -12.5932 -12.5145 -12.0177 -11.9759 -11.6612 -11.5532 -11.4162 -11.3780 -10.5153 -10.5019 -9.9434 -9.6475 -9.4600 -8.7198 0.6978 0.8723 1.0571 1.3610 1.5381 1.6055 2.8189 2.8715 2.9308 3.1923 3.6164 3.7057 3.7359 4.0428 4.1888 4.3550 4.4335 4.4724 4.5812 4.6004 4.8308 4.8532 4.9627 5.0141 5.1088 5.2410 5.3123 5.4472 5.4642 5.6744 5.7524 5.8312 5.9849 6.1456 6.2743 6.3164 6.4325 6.7430 6.8426 6.9726 7.1231 7.2387 7.3794 7.4353 7.4648 7.5441 7.6819 7.8404 7.8809 8.0033 8.1190 8.2821 8.3581 8.5340 8.6151 8.6400 8.7639 8.9765 9.0082 9.0994 9.2850 9.4222 9.4744 9.6816 9.7317 9.9030 9.9132 10.0064 10.0640 10.2081 10.2638 10.3555 10.4897 10.6517 10.8213 10.9013 10.9967 11.1816 11.2228 11.2929 11.3618 11.4400 11.5365 11.6955 11.7338 11.8763 11.9892 12.0154 12.0897 12.1039 12.2107 12.2590 12.3791 12.4447 12.5214 12.6941 12.7453 12.8466 12.9552 13.0654 13.0833 13.2859 13.3504 13.3848 13.4697 13.6118 13.6428 13.8106 13.8359 13.9412 14.0288 14.1933 14.2456 14.3219 14.4004 14.4734 14.5663 14.6553 14.6847 14.7917 14.8887 14.9561 15.0106 15.1185 15.2968 15.3932 15.4681 15.5926 15.6604 15.9455 16.1129 16.2331 16.3866 16.5193 16.5539 16.8048 16.8545 16.9236 17.0671 17.2020 17.3643 17.4019 17.6211 17.7603 17.9620 18.0323 18.1063 18.2709 18.4180 18.6169 18.6923 18.9616 19.0766 19.1716 19.3050 19.4113 19.5824 19.6333 19.7061 19.9533 19.9981 20.0136 20.1668 20.2823 20.3906 20.5144 20.6929 20.7950 20.9124 21.1232 21.2105 21.4038 21.5585 21.8691 22.0192 22.1626 22.2297 22.4031 22.5169 22.5548 22.6391 22.8262 22.9669 23.0968 23.1719 23.3743 23.5001 23.5541 23.7854 23.9122 24.0486 24.1580 24.2699 24.3663 24.6130 24.8742 25.1338 25.1459 25.3065 25.3795 25.4208 25.7156 25.7736 26.0714 26.2326 26.3676 26.5592 26.7083 26.9058 26.9891 27.1541 27.3817 27.4388 27.5584 27.6772 27.8048 28.0451 28.0977 28.3659 28.5607 28.6105 28.6859 28.8368 28.9369 29.0714 29.1742 29.3409 29.5649 29.5832 29.9403 30.0156 30.1993 30.2906 30.4922 30.5022 30.7363 30.9019 31.1351 31.2839 31.3206 31.6557 31.9491 32.0290 32.0978 32.2957 32.3950 32.4722 32.6578 32.7669 32.8119 32.8585 33.2922 33.4356 33.4782 33.6721 33.7747 33.9743 34.0976 34.3920 34.6030 34.7613 35.0441 35.1528 35.2606 35.2938 35.5821 35.6994 35.7179 35.9209 35.9895 36.1147 36.3571 36.5288 36.6390 36.7100 36.7998 36.9768 37.0729 37.1344 37.3207 37.4846 37.6313 38.0297 38.0781 38.3163 38.3852 38.4570 38.5725 38.6633 38.8585 39.0622 39.2012 39.2696 39.5323 39.5733 39.6694 39.7885 39.9882 40.2135 40.2536 40.4622 40.5409 40.6950 40.7677 41.0164 41.1516 41.4691 41.5639 41.7891 41.9069 42.0196 42.1112 42.2588 42.4324 42.5631 42.7014 42.7980 43.0333 43.1033 43.2241 43.4927 43.6455 43.7246 43.7993 43.8629 44.0474 44.1009 44.1990 44.3569 44.5484 44.6836 44.8428 44.9931 45.0671 45.3133 45.4223 45.5237 45.8466 45.9010 46.2578 46.2844 46.5396 46.6806 46.7186 46.8092 47.1603 47.2484 47.3682 47.5974 47.6692 47.7209 48.0663 48.1413 48.4185 48.6170 48.7528 48.8929 49.1629 49.2448 49.3450 49.6430 49.8996 50.2006 50.3567 50.6382 50.7467 50.8992 51.0908 51.3022 51.7172 51.8460 51.8972 51.9994 52.2578 52.3187 52.5352 52.6608 52.8638 52.8776 53.0933 53.3474 53.5574 53.6224 53.7909 54.3464 54.3787 54.4073 54.5432 54.7005 54.8927 55.1425 55.2580 55.3555 55.7434 55.9135 56.0432 56.3509 56.7070 56.8438 56.9277 57.1164 57.5279 57.6664 57.8164 57.9278 58.4357 58.4858 58.5509 58.8824 59.3156 59.3850 59.5297 59.6995 59.7988 59.8933 59.9307 60.3052 60.6107 60.7121 60.7417 61.3456 61.5207 61.6373 61.8380 61.9374 62.0984 62.4988 62.6480 62.7804 62.9057 63.0762 63.2484 63.3710 63.5077 63.7168 64.0582 64.1534 64.4438 64.5130 64.6136 64.7047 64.9537 65.2151 65.3689 65.5206 65.6877 65.8716 66.0273 66.1733 66.4814 66.5889 66.6938 66.9276 67.1286 67.2765 67.6795 67.8822 67.9451 68.1400 68.3713 68.4802 68.8337 69.0765 69.3946 69.5409 70.0290 70.5001 70.8694 71.2389 71.7079 72.1144 72.4432 72.6278 72.6951 73.1812 73.2896 73.3610 73.5963 73.6707 74.2775 74.4333 74.5560 74.7980 74.9391 75.2555 75.4317 75.6048 75.8110 75.9685 76.4600 76.6787 76.7720 76.8565 76.9748 77.1404 77.1709 77.3536 77.5875 77.7223 78.0063 78.1126 78.4328 78.5075 78.5949 78.6450 78.9672 79.0028 79.1280 79.1770 79.4041 79.4810 79.6556 79.9065 79.9684 80.1285 80.2304 80.4188 80.6139 80.6637 80.9799 81.2150 81.2403 81.4134 81.6111 81.7168 81.8579 81.8772 81.9247 82.1518 82.2155 82.3506 82.4317 82.7800 82.8994 83.1258 83.2101 83.3113 83.3498 83.5730 83.7723 83.8479 84.0639 84.2648 84.3664 84.4553 84.6139 84.7695 84.9008 84.9357 85.0077 85.0605 85.3209 85.5032 85.7592 85.8375 85.9938 86.0921 86.3761 86.4421 86.7305 86.8509 86.9534 87.1017 87.1586 87.1862 87.5375 87.7841 87.9089 87.9637 88.1335 88.2186 88.3644 88.6170 88.7001 88.7789 88.8837 89.0160 89.1708 89.2111 89.4682 89.6321 89.7075 89.8776 90.0293 90.0711 90.1073 90.2902 90.5421 90.5793 90.8650 91.0415 91.3519 91.4391 91.4780 91.6398 91.7812 91.8247 91.9773 92.0363 92.2668 92.4134 92.4595 92.7104 92.9090 93.0388 93.1327 93.4562 93.7343 93.7473 93.9631 94.0144 94.1054 94.2356 94.6542 94.6952 94.9168 95.1375 95.2024 95.2125 95.5322 95.7702 95.8118 96.0296 96.2313 96.3635 96.4949 96.6288 96.7312 97.0400 97.1609 97.3529 97.4394 97.4490 97.6097 97.8325 97.8586 98.0236 98.0386 98.3463 98.4567 98.5725 98.8724 98.9321 98.9926 99.0010 99.4858 99.5235 99.8352 99.9233 100.0014 100.3068 100.3739 100.5616 100.7551 100.8921 101.0692 101.3839 101.4219 101.5056 101.7763 102.1022 102.2837 102.4426 102.7160 102.7690 102.8882 102.9723 103.1527 103.4998 103.5774 103.7671 104.0068 104.1330 104.2884 104.6549 104.7117 104.8663 104.9310 105.1655 105.2768 105.4164 105.5716 105.6786 105.7229 106.0034 106.0180 106.1647 106.3769 106.4289 106.5928 106.6853 106.7426 106.9557 107.1363 107.5166 107.7099 107.7950 107.9060 108.2575 108.4546 108.6171 108.6908 108.7580 108.9350 109.0942 109.1797 109.4231 109.5402 109.7751 109.9825 110.2041 110.3611 110.5297 110.6120 111.0338 111.3383 111.5951 111.6771 111.8373 112.0409 112.3497 112.4328 112.6193 112.7055 112.8820 113.2821 113.3412 113.5627 113.7950 113.8368 114.0453 114.1860 114.3614 114.5481 114.5613 114.6233 114.7784 115.1533 115.3032 115.5295 115.7090 115.8892 116.0176 116.2414 116.3772 116.5929 116.7637 117.1083 117.3351 117.4018 117.5321 117.8566 117.8652 118.1770 118.2414 118.5378 118.6147 118.7182 118.8787 119.0064 119.2631 119.4323 119.6362 119.7354 119.9006 120.1153 120.2726 120.4448 120.7212 120.7816 120.9207 121.1239 121.1768 121.4546 121.5993 121.9987 122.4682 122.5231 122.7129 122.8937 123.4108 123.5010 124.2694 124.4478 124.7278 124.9869 125.4284 125.5092 125.8210 125.9531 126.1327 126.4176 126.5354 126.8001 127.1304 127.3485 127.6874 127.8413 128.1623 128.5268 128.7489 129.1400 129.4594 129.7635 129.9243 130.0472 130.2641 130.4072 130.5948 130.7149 131.1864 131.2906 131.4395 131.5633 131.7177 131.8232 131.8678 132.1173 132.3342 132.4363 132.9208 133.2694 133.4018 133.6279 133.8409 134.2626 134.6721 134.7673 134.9099 135.0300 135.4533 135.5544 135.6080 135.7388 136.0613 136.2691 136.5256 136.9419 137.2091 137.7188 137.7978 137.9105 137.9311 138.2287 138.3242 138.4303 138.6367 139.1150 139.3535 139.6610 139.9996 140.5148 141.3606 141.5192 141.9905 142.2514 142.3687 142.5868 142.8560 143.1284 143.5111 143.8092 144.4032 144.4944 144.7980 145.2556 145.3008 146.1102 146.2657 146.3794 146.8722 146.9591 147.2227 147.4949 147.5473 147.6077 147.7563 148.0060 148.0227 148.4232 148.6420 149.0363 149.2244 149.6349 150.1055 150.3545 150.6622 150.8175 151.1939 151.3814 151.8049 152.4326 152.6827 152.8093 153.0706 153.3156 153.8082 154.3046 154.3855 154.4565 154.7497 155.1849 155.4932 155.8864 156.0104 156.1368 156.3329 156.6743 156.7603 157.1368 157.2565 157.5182 157.7110 157.7452 158.3324 159.0488 159.4607 160.1177 160.1407 160.3769 161.7195 162.9426 163.2923 163.8808 165.2833 165.7416 166.5584 167.6128 168.3080 168.5772 169.0358 169.6049 170.9708 171.3509 171.9646 172.3409 172.4890 173.3358 174.2276 174.8188 177.1440 178.0991 180.0094 182.6473 185.9366 187.0103 188.3744 189.0510 189.3531 190.3118 190.6248 190.9375 192.8551 194.4021 194.9983 195.5579 197.5388 200.7792 201.5580 203.4212 205.2905 206.4749 208.6355 221.4879 222.7369 222.7755 223.3507 224.2044 224.4915 227.1312 228.0538 229.4746 230.0691 294.7887 295.5198 297.2920 299.8101 312.3886 313.2057 614.0514 614.6925 625.7655 628.3238 628.4302 631.5058 631.8657 633.3061 634.1852 635.2252 636.3493 636.3661 639.5445 640.8833 642.5093 647.1918 647.7777 653.4472 654.1339 712.0670 716.7091 878.5331 896.0399 900.7365 1214.6294 1215.1526 1218.2129 1.0000000 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 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.073017 -0.094518 -0.410266 -0.362462 -0.317163 0.132249 -0.284068 -0.097957 0.601096 0.149868 -0.108421 0.006326 -0.124416 -0.287517 0.022397 -0.178776 -0.230828 -0.217775 0.291631 0.183142 0.148745 0.288702 -0.207374 -0.242462 -0.122249 -0.107249 0.064359 0.084276 0.156007 0.147463 0.114116 0.091966 0.086245 0.096732 0.105537 0.151222 0.127965 0.156722 0.214508 0.199978 0.161308 0.148835 0.146138 0.145593 0.243395 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 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 17.0730 17.0945 8.4103 8.3625 8.3172 6.8678 7.2841 7.0980 5.3989 5.8501 6.1084 5.9937 6.1244 6.2875 5.9776 6.1788 6.2308 6.2178 5.7084 5.8169 5.8513 5.7113 6.2074 6.2425 6.1222 6.1072 5.9356 0.9157 0.8440 0.8525 0.8859 0.9080 0.9138 0.9033 0.8945 0.8488 0.8720 0.8433 0.7855 0.8000 0.8387 0.8512 0.8539 0.8544 0.7566 17.0000 17.0000 8.0000 8.0000 8.0000 7.0000 7.0000 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 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 -0.0730 -0.0945 -0.4103 -0.3625 -0.3172 0.1322 -0.2841 -0.0980 0.6011 0.1499 -0.1084 0.0063 -0.1244 -0.2875 0.0224 -0.1788 -0.2308 -0.2178 0.2916 0.1831 0.1487 0.2887 -0.2074 -0.2425 -0.1222 -0.1072 0.0644 0.0843 0.1560 0.1475 0.1141 0.0920 0.0862 0.0967 0.1055 0.1512 0.1280 0.1567 0.2145 0.2000 0.1613 0.1488 0.1461 0.1456 0.2434 1.2468 1.2082 1.9724 1.9946 2.0975 3.4598 2.9069 3.5635 3.8652 3.8888 3.7542 3.9253 3.5679 3.9753 3.9782 3.9662 4.1148 3.9740 3.7999 3.9213 3.9487 3.6913 3.9763 4.0473 3.9564 3.9466 3.8577 1.0022 1.0033 1.0227 0.9980 1.0036 1.0002 1.0050 1.0056 1.0216 1.0283 0.9991 0.9785 0.9775 0.9937 1.0053 1.0033 1.0022 0.9676 1.2468 1.2082 1.9724 1.9946 2.0975 3.4598 2.9069 3.5635 3.8652 3.8888 3.7542 3.9253 3.5679 3.9753 3.9782 3.9662 4.1148 3.9740 3.7999 3.9213 3.9487 3.6913 3.9763 4.0473 3.9564 3.9466 3.8577 1.0022 1.0033 1.0227 0.9980 1.0036 1.0002 1.0050 1.0056 1.0216 1.0283 0.9991 0.9785 0.9775 0.9937 1.0053 1.0033 1.0022 0.9676 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0744 1.0088 0.9530 0.9039 1.0070 0.9347 0.9935 0.9074 1.0550 0.8527 1.4408 1.6835 1.3354 1.2193 0.9241 0.8842 0.8884 0.9391 0.9689 0.9951 0.9864 0.9834 0.9735 1.0064 1.2964 1.3030 0.9817 0.9920 0.9865 1.4762 1.4804 0.9711 1.4003 0.9665 1.3523 0.9649 0.9403 0.9432 1.3556 1.3957 1.4371 0.9696 1.4297 0.9826 1.3745 0.9752 1.3735 0.9785 0 14 1 26 2 8 2 9 3 8 3 11 4 18 4 21 5 6 5 10 5 19 6 20 7 19 7 20 7 44 8 10 8 12 9 11 9 13 9 27 10 28 10 29 11 30 11 31 12 14 12 15 13 32 13 33 13 34 14 16 15 17 15 35 16 18 16 36 17 18 17 37 19 38 20 39 21 22 21 23 22 24 22 40 23 25 23 41 24 26 24 42 25 26 25 43 -0.024866462 -2045.175512035062 -22.52034 12.83419 -9.68616 -12.69667 11.61472 -1.08194 -8.69923 4.63314 -4.06609 10.56056 26.84280