Orca 5.0.2 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:-3.7567,-1.1228,1.0348;-3.4246,-1.6008,-1.7874;1.4006,2.619,.1307;.138,1.9158,-1.5803;3.0029,-2.0822,1.043;-2.1756,2.9847,.2952;-2.1072,1.4987,.5014;-.8363,2.3372,.5777;-2.7505,3.7945,1.4323;-2.4961,3.5628,-1.0599;-2.3823,.5515,-.5855;.2429,2.2535,-.4266;-3.0862,-.566,-.4503;2.6041,2.5477,-.6245;3.3867,1.3005,-.3121;2.7858,.1762,.2364;4.7495,1.2808,-.5987;3.5435,-.9649,.4742;5.4964,.1425,-.341;4.9002,-.9913,.1914;1.71,-2.436,.7604;1.2236,-2.4547,-.5415;.9098,-2.833,1.8214;-.0796,-2.8694,-.7711;-.3884,-3.2584,1.5748;-.8904,-3.2736,.2816;-2.4291,1.1647,1.4806;-.469,2.4821,1.5867;-2.5105,3.3629,2.4046;-2.3637,4.8155,1.4158;-3.8378,3.849,1.3522;-2.1079,2.9914,-1.8983;-3.5789,3.6281,-1.1814;-2.097,4.5754,-1.1407;-2.0206,.7725,-1.5803;2.4012,2.6116,-1.6949;3.1826,3.4297,-.3504;1.7346,.1726,.4932;5.2279,2.1583,-1.0171;6.5563,.133,-.5602;5.4801,-1.8838,.39;1.8503,-2.1525,-1.3714;1.3026,-2.8128,2.8304;-.4583,-2.8811,-1.7847;-1.0112,-3.5706,2.4032;-1.9038,-3.6016,.0942; 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 2642.5215219773 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 6.421e-06 Time for diagonalization 0.431 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.209 sec Total time needed 0.645 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:-3.7567,-1.1228,1.0348;-3.4246,-1.6008,-1.7874;1.4006,2.619,.1307;.138,1.9158,-1.5803;3.0029,-2.0822,1.043;-2.1756,2.9847,.2952;-2.1072,1.4987,.5014;-.8363,2.3372,.5777;-2.7505,3.7945,1.4323;-2.4961,3.5628,-1.0599;-2.3823,.5515,-.5855;.2429,2.2535,-.4266;-3.0862,-.566,-.4503;2.6041,2.5477,-.6245;3.3867,1.3005,-.3121;2.7858,.1762,.2364;4.7495,1.2808,-.5987;3.5435,-.9649,.4742;5.4964,.1425,-.341;4.9002,-.9913,.1914;1.71,-2.436,.7604;1.2236,-2.4547,-.5415;.9098,-2.833,1.8214;-.0796,-2.8694,-.7711;-.3884,-3.2584,1.5748;-.8904,-3.2736,.2816;-2.4291,1.1647,1.4806;-.469,2.4821,1.5867;-2.5105,3.3629,2.4046;-2.3637,4.8155,1.4158;-3.8378,3.849,1.3522;-2.1079,2.9914,-1.8983;-3.5789,3.6281,-1.1814;-2.097,4.5754,-1.1407;-2.0206,.7725,-1.5803;2.4012,2.6116,-1.6949;3.1826,3.4297,-.3504;1.7346,.1726,.4932;5.2279,2.1583,-1.0171;6.5563,.133,-.5602;5.4801,-1.8838,.39;1.8503,-2.1525,-1.3714;1.3026,-2.8128,2.8304;-.4583,-2.8811,-1.7847;-1.0112,-3.5706,2.4032;-1.9038,-3.6016,.0942; 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:-3.7567,-1.1228,1.0348;-3.4246,-1.6008,-1.7874;1.4006,2.619,.1307;.138,1.9158,-1.5803;3.0029,-2.0822,1.043;-2.1756,2.9847,.2952;-2.1072,1.4987,.5014;-.8363,2.3372,.5777;-2.7505,3.7945,1.4323;-2.4961,3.5628,-1.0599;-2.3823,.5515,-.5855;.2429,2.2535,-.4266;-3.0862,-.566,-.4503;2.6041,2.5477,-.6245;3.3867,1.3005,-.3121;2.7858,.1762,.2364;4.7495,1.2808,-.5987;3.5435,-.9649,.4742;5.4964,.1425,-.341;4.9002,-.9913,.1914;1.71,-2.436,.7604;1.2236,-2.4547,-.5415;.9098,-2.833,1.8214;-.0796,-2.8694,-.7711;-.3884,-3.2584,1.5748;-.8904,-3.2736,.2816;-2.4291,1.1647,1.4806;-.469,2.4821,1.5867;-2.5105,3.3629,2.4046;-2.3637,4.8155,1.4158;-3.8378,3.849,1.3522;-2.1079,2.9914,-1.8983;-3.5789,3.6281,-1.1814;-2.097,4.5754,-1.1407;-2.0206,.7725,-1.5803;2.4012,2.6116,-1.6949;3.1826,3.4297,-.3504;1.7346,.1726,.4932;5.2279,2.1583,-1.0171;6.5563,.133,-.5602;5.4801,-1.8838,.39;1.8503,-2.1525,-1.3714;1.3026,-2.8128,2.8304;-.4583,-2.8811,-1.7847;-1.0112,-3.5706,2.4032;-1.9038,-3.6016,.0942; 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 2661 GEPOL Volume 2762.8418 GEPOL Surface-area 1472.0840 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1958.44697584 2642.52152198 -4600.96849782 -7939.14962456 3338.18112674 -0.02289979 -3911.00925022 1952.56227438 2.00301384 102.000174454389 102.000174454389 204.000348908778 -143.512040777867 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 -2765.6217 -2765.5725 -524.7832 -524.5593 -523.1570 -283.5148 -282.7365 -281.5616 -281.4796 -281.2754 -280.5501 -280.3528 -280.3059 -280.2420 -280.2372 -279.8451 -279.7849 -279.7828 -279.7651 -279.7350 -279.7033 -279.6676 -279.6400 -279.6025 -279.2866 -279.2628 -260.8894 -260.8393 -199.7307 -199.6819 -199.4847 -199.4793 -199.4332 -199.4295 -33.7078 -32.9154 -31.2252 -28.3673 -27.5446 -26.9735 -26.5653 -25.9526 -24.7429 -24.0648 -23.9675 -23.6359 -23.4091 -23.0668 -22.5358 -21.9340 -20.8458 -20.3915 -19.7664 -19.4692 -18.9202 -18.7601 -18.2099 -17.8588 -17.7620 -16.9551 -16.7921 -16.4341 -16.2385 -16.0722 -15.8451 -15.7909 -15.7204 -15.3617 -14.9341 -14.7820 -14.6370 -14.4740 -14.4244 -14.2576 -14.2348 -13.9728 -13.7797 -13.7007 -13.5832 -13.2926 -13.0628 -12.9125 -12.8532 -12.7015 -12.5275 -12.4235 -12.2081 -12.0712 -11.9725 -11.8138 -11.7125 -11.5573 -11.3052 -11.1740 -11.1094 -10.5591 -10.2394 -9.5769 -9.3514 -9.1815 -8.8222 -8.4009 1.3190 1.4648 1.5776 1.8943 2.1250 2.2831 2.5387 3.2542 3.4749 3.7757 3.9504 4.0101 4.1863 4.2869 4.5808 4.5908 4.7200 4.9069 5.0191 5.0518 5.1059 5.1798 5.3900 5.5676 5.6235 5.7644 5.8214 5.9681 6.1198 6.2408 6.2633 6.3486 6.4897 6.5546 6.7559 6.8156 7.0042 7.1114 7.2209 7.3171 7.5094 7.5413 7.5963 7.7764 7.7944 7.9341 8.0183 8.0629 8.1875 8.3685 8.4601 8.6064 8.7095 8.8668 8.9090 8.9583 9.0951 9.3004 9.4546 9.5102 9.6235 9.6886 9.8291 9.9496 10.0335 10.0581 10.1721 10.4354 10.6497 10.7998 10.9350 10.9729 11.0069 11.1062 11.1787 11.2092 11.3891 11.4407 11.6245 11.6635 11.7439 11.7934 11.8456 11.9518 12.0964 12.1894 12.3661 12.3820 12.4754 12.5661 12.6232 12.7203 12.7973 12.8906 13.0024 13.0889 13.1899 13.3085 13.3769 13.3999 13.6030 13.6568 13.8042 13.8650 13.9738 14.0654 14.1613 14.2738 14.2793 14.3202 14.4609 14.5624 14.6707 14.7256 14.8892 14.9138 15.0187 15.1060 15.1267 15.2807 15.3291 15.4678 15.5343 15.6181 15.8008 15.9074 16.0152 16.1222 16.2978 16.4412 16.4961 16.5239 16.7162 16.8240 16.9171 16.9519 17.0555 17.0706 17.3406 17.4021 17.4081 17.6377 17.8390 18.0476 18.0691 18.2026 18.4382 18.5892 18.7262 18.7611 18.9575 19.1926 19.2445 19.3415 19.6219 19.8271 19.9044 20.0879 20.1803 20.2636 20.4010 20.4565 20.6729 20.7917 20.9663 21.0081 21.0523 21.2081 21.3417 21.4000 21.5625 21.6689 21.7773 22.0029 22.1648 22.3124 22.4440 22.4763 22.5934 22.6664 22.9282 23.1661 23.2610 23.4228 23.5302 23.8365 23.9928 24.0040 24.1237 24.3376 24.3692 24.5261 24.6673 24.7522 24.8013 25.0911 25.1747 25.3407 25.5147 25.7657 25.8510 26.0289 26.2824 26.3451 26.4569 26.6158 26.8747 26.9122 27.1426 27.3095 27.4758 27.6380 27.9476 28.1545 28.1614 28.3253 28.3788 28.5615 28.5821 29.0332 29.1240 29.3087 29.3449 29.4711 29.6380 29.7381 29.8654 29.9965 30.1958 30.2758 30.5021 30.6071 30.6732 30.7779 30.9222 31.1297 31.3385 31.4197 31.5018 31.6900 31.8169 31.8627 32.0255 32.0845 32.3630 32.5405 32.6068 32.6415 32.8685 32.9930 33.1606 33.2022 33.2277 33.4834 33.7018 33.8192 33.9092 34.0653 34.2072 34.3005 34.5435 34.7348 35.0265 35.1885 35.2628 35.5963 35.6403 35.9077 36.0351 36.0842 36.2244 36.4491 36.4760 36.6221 36.7352 36.9206 37.0329 37.2945 37.3455 37.6260 37.7654 37.8344 37.9786 38.0320 38.1395 38.2665 38.2976 38.5161 38.5977 38.8768 38.9568 39.0080 39.1024 39.2244 39.5760 39.6474 39.6778 39.7470 39.8705 40.0646 40.1194 40.3271 40.7518 40.8188 40.9541 41.0427 41.1218 41.2185 41.3875 41.4470 41.7631 41.9993 42.1585 42.3254 42.4657 42.5134 42.6562 42.9899 43.1474 43.2628 43.4198 43.4778 43.5584 43.7769 43.8767 43.9373 44.0712 44.2152 44.4612 44.5407 44.7838 44.8181 44.9512 45.2521 45.2779 45.3956 45.5613 45.7352 45.8477 45.9733 46.0346 46.1964 46.4387 46.5624 46.7302 46.8432 47.0511 47.2506 47.4550 47.5572 47.8980 47.9619 48.2394 48.2766 48.4553 48.5136 48.8937 49.0473 49.1127 49.2901 49.5269 49.6858 49.9263 50.0920 50.3120 50.5703 50.8277 50.9446 51.0741 51.2383 51.3838 51.4085 51.5819 51.6889 52.0152 52.1000 52.2804 52.3708 52.5070 52.7656 53.1270 53.2302 53.4266 53.4698 53.6448 53.8910 53.9759 54.3389 54.6527 54.7642 55.0453 55.1211 55.3038 55.4990 56.0043 56.0214 56.3225 56.5278 56.6570 56.7310 56.8928 57.0813 57.1208 57.2895 57.4336 57.6810 57.7953 57.9477 58.1850 58.2303 58.4067 58.6257 58.8879 59.0047 59.2257 59.3742 59.6284 59.8084 59.9287 60.0805 60.3044 60.5502 60.6989 60.9964 61.1611 61.4396 61.8056 61.9664 62.0885 62.1522 62.4984 62.8496 63.2065 63.4114 63.6105 63.8283 63.9088 64.0185 64.1385 64.5443 64.6254 64.8642 65.0772 65.1476 65.2771 65.5325 65.5746 65.7566 65.9307 66.1311 66.2196 66.5150 66.6261 66.8205 67.0588 67.5208 67.6444 67.7982 67.9771 68.1102 68.1519 68.5037 68.5951 68.9720 69.2234 69.5611 69.9141 70.1660 70.5455 70.8637 71.3953 71.7402 71.7564 72.0352 72.3305 72.5717 72.9368 73.0786 73.2891 73.7959 74.0103 74.2016 74.3571 74.4469 74.7413 74.9150 75.2049 75.3687 75.5443 75.8754 75.9079 76.1891 76.5003 76.5562 76.6311 76.8812 76.9677 77.0501 77.3705 77.7085 77.8039 77.8739 77.9817 78.1745 78.3032 78.5421 78.5810 78.8363 79.0939 79.1143 79.2330 79.4452 79.4914 79.6216 79.7337 79.8958 80.0240 80.2279 80.2659 80.5148 80.5263 80.7802 81.0785 81.2376 81.3695 81.5319 81.6958 81.8884 81.9995 82.1814 82.2550 82.5400 82.5757 82.6399 82.7730 82.8756 82.9935 83.0477 83.4534 83.6152 83.6859 83.9173 84.1030 84.3755 84.4097 84.4538 84.5689 84.8170 84.8659 84.9672 85.0267 85.1786 85.2105 85.2984 85.5461 85.6949 85.7945 85.8599 86.0378 86.2627 86.3900 86.5262 86.5819 86.8297 86.8859 87.0060 87.2021 87.3419 87.5471 87.6129 87.6383 88.0907 88.1965 88.3218 88.5541 88.6136 88.6586 88.8312 88.9341 89.1400 89.1496 89.3041 89.3980 89.4562 89.5417 89.7680 89.8021 89.9585 90.2340 90.3273 90.4296 90.4880 90.6609 90.8586 90.9885 91.0179 91.4149 91.4386 91.7295 91.8964 92.0278 92.2076 92.2506 92.4754 92.5942 92.8042 92.8141 92.9019 93.0215 93.1798 93.4924 93.5104 93.6552 93.7447 93.8939 93.9458 94.1433 94.2169 94.3256 94.5127 94.5719 94.8277 95.1469 95.2360 95.3114 95.4014 95.5974 95.7339 95.8579 95.9553 96.0929 96.2254 96.3266 96.5467 96.7089 96.9072 96.9315 97.0942 97.1536 97.3590 97.5001 97.6443 97.7291 97.8018 97.9074 98.1266 98.2853 98.5439 98.6163 98.7854 98.8674 98.8810 99.0150 99.1627 99.3306 99.4552 99.6409 99.8577 100.1303 100.2464 100.4154 100.6123 100.8925 100.9870 101.1681 101.3463 101.5610 101.7554 102.0577 102.2018 102.5422 102.7876 102.9141 102.9440 103.1823 103.3357 103.6331 103.7552 103.7866 104.0434 104.3559 104.5901 104.7501 104.8429 104.9637 105.1728 105.3469 105.4652 105.5853 105.7290 105.7440 105.9566 105.9808 106.1059 106.3208 106.4444 106.4993 106.8500 106.8965 107.0060 107.2098 107.3877 107.5960 107.8535 108.2154 108.3199 108.4782 108.6364 108.7681 108.8322 109.1770 109.2758 109.3639 109.6323 109.8041 109.9713 110.0481 110.2020 110.6180 110.8152 110.8694 111.0335 111.2440 111.3766 111.6300 111.8041 111.9670 112.2616 112.3218 112.5953 112.7284 112.9719 113.0210 113.3510 113.4716 113.5110 113.8116 113.9111 114.1330 114.2629 114.4052 114.8013 115.0001 115.2226 115.3379 115.4121 115.5944 115.8918 116.1475 116.1618 116.2834 116.4048 116.5418 116.7246 116.9096 116.9325 117.1247 117.3995 117.4535 117.5124 117.7323 117.9722 118.1298 118.2469 118.2749 118.3852 118.5857 118.6263 118.7450 118.8065 118.9036 119.2267 119.3930 119.4210 119.6036 119.8400 120.0100 120.1258 120.3614 120.5559 120.6317 120.8093 121.1261 121.1619 121.2216 121.5984 121.7861 121.9800 122.1700 122.2727 122.5575 122.7505 122.9230 123.2699 123.3232 123.6913 123.9986 124.6076 125.0593 125.2790 125.6084 125.9122 126.0318 126.2031 126.3443 126.4971 126.9527 127.2456 127.8399 128.2105 128.5743 128.7875 129.2872 129.3998 129.4518 129.6687 129.7678 129.8578 130.2759 130.3422 130.5057 130.8160 130.8615 131.0749 131.2306 131.4203 131.5549 131.7878 132.0845 132.2624 132.4373 132.8019 132.8863 133.1068 133.2758 133.6787 133.7423 134.0689 134.2866 134.4677 134.6550 135.1051 135.2066 135.8302 135.9067 136.1534 136.8476 137.0982 137.3101 137.6348 137.6828 138.0365 138.1123 138.4011 138.5883 138.6798 138.8402 139.0604 140.0104 140.1410 140.5492 140.8933 141.2110 141.3898 141.6968 142.1997 142.5660 143.3232 143.6607 144.3487 144.4310 144.5189 144.5673 144.8680 145.0562 145.2334 145.3588 145.6103 145.8007 145.8330 146.1472 146.5823 146.8107 146.9301 147.2069 147.3463 148.0307 148.2135 148.4059 148.5868 148.6938 149.1614 149.3156 149.8846 150.1593 150.2962 150.6465 150.7999 151.0202 151.0942 151.8644 152.0582 152.3936 152.5245 152.7699 153.1960 153.3849 153.5994 154.1591 154.7800 154.9088 155.1687 155.8286 156.2418 156.4502 156.9323 157.1369 157.3799 157.6556 158.0363 158.5052 158.9409 159.2926 159.5598 160.1786 160.4520 160.9354 162.0155 162.0393 163.0581 163.4933 163.7264 164.5876 165.0053 167.6020 169.2616 169.5214 171.8832 172.8965 172.9777 173.5753 174.7281 176.4409 177.7736 178.4172 179.8797 180.8528 182.6591 185.4094 185.8229 186.9132 187.4862 188.9332 189.7992 192.0873 192.8985 194.7632 195.6952 196.0656 198.8239 202.0650 204.7333 206.3922 207.5792 222.0099 222.1004 222.9972 223.1747 223.4314 224.3772 226.0007 226.3143 228.2464 229.7981 296.0001 296.1108 296.3438 297.7150 308.9997 314.3404 610.1543 618.8804 619.4763 625.3288 630.8704 631.5309 632.1904 634.1991 634.3720 635.5080 635.5810 635.7458 636.8904 637.1922 637.8924 640.8272 642.6115 647.3957 650.5198 657.2961 658.2915 703.9160 710.3045 1200.8526 1210.8145 1214.9298 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 -0.060434 -0.064649 -0.285600 -0.459363 -0.329998 0.084646 0.053810 -0.098991 -0.252997 -0.270491 -0.226178 0.393092 0.044304 0.085030 0.037135 -0.198487 -0.242758 0.258371 -0.111367 -0.249503 0.267331 -0.183513 -0.233308 -0.147671 -0.133458 -0.160278 0.090991 0.102304 0.089246 0.094985 0.096310 0.095238 0.101271 0.101557 0.134378 0.113554 0.123747 0.148703 0.139920 0.156490 0.144799 0.154658 0.144867 0.149869 0.154805 0.147634 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 17.0604 17.0646 8.2856 8.4594 8.3300 5.9154 5.9462 6.0990 6.2530 6.2705 6.2262 5.6069 5.9557 5.9150 5.9629 6.1985 6.2428 5.7416 6.1114 6.2495 5.7327 6.1835 6.2333 6.1477 6.1335 6.1603 0.9090 0.8977 0.9108 0.9050 0.9037 0.9048 0.8987 0.8984 0.8656 0.8864 0.8763 0.8513 0.8601 0.8435 0.8552 0.8453 0.8551 0.8501 0.8452 0.8524 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 -0.0604 -0.0646 -0.2856 -0.4594 -0.3300 0.0846 0.0538 -0.0990 -0.2530 -0.2705 -0.2262 0.3931 0.0443 0.0850 0.0371 -0.1985 -0.2428 0.2584 -0.1114 -0.2495 0.2673 -0.1835 -0.2333 -0.1477 -0.1335 -0.1603 0.0910 0.1023 0.0892 0.0950 0.0963 0.0952 0.1013 0.1016 0.1344 0.1136 0.1237 0.1487 0.1399 0.1565 0.1448 0.1547 0.1449 0.1499 0.1548 0.1476 1.2647 1.2408 2.1262 2.0344 2.0773 3.7891 3.7877 3.8759 3.9033 3.9044 3.8756 4.1436 4.2196 3.8484 3.6573 3.9097 3.9798 3.7718 3.8959 4.0045 3.7029 3.9289 4.0124 3.8439 3.9160 3.8277 1.0279 1.0278 1.0054 1.0022 1.0019 1.0148 1.0002 0.9998 1.0332 1.0141 0.9923 0.9983 1.0022 0.9889 1.0073 0.9975 1.0073 1.0026 0.9930 1.0103 1.2647 1.2408 2.1262 2.0344 2.0773 3.7891 3.7877 3.8759 3.9033 3.9044 3.8756 4.1436 4.2196 3.8484 3.6573 3.9097 3.9798 3.7718 3.8959 4.0045 3.7029 3.9289 4.0124 3.8439 3.9160 3.8277 1.0279 1.0278 1.0054 1.0022 1.0019 1.0148 1.0002 0.9998 1.0332 1.0141 0.9923 0.9983 1.0022 0.9889 1.0073 0.9975 1.0073 1.0026 0.9930 1.0103 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.1579 1.1330 1.1495 0.8991 1.8651 0.9665 0.9248 0.9218 0.8843 0.9437 0.9539 0.8819 0.9793 1.0061 1.0221 1.0279 0.9843 0.9916 0.9919 0.9891 0.9880 0.9872 1.8660 0.9579 0.9309 0.9989 0.9737 1.3542 1.3852 1.3761 0.9517 1.4454 0.9919 1.3943 1.4232 0.9828 0.9840 1.3513 1.3962 1.4321 0.9752 1.4338 0.9852 1.3576 0.9819 1.4147 0.9817 0.9810 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 -0.026219963 -1958.473195806419 12.73883 -12.50778 0.23105 21.93140 -20.22943 1.70196 2.84424 -2.30094 0.54329 1.80145 4.57892