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:1.9313,.7937,.2365;3.8173,-.1545,2.2046;-1.9551,-2.7077,.4497;-1.3035,-2.221,-1.6302;-1.4645,2.239,1.2327;1.3698,-3.6413,-.9055;1.4885,-2.232,-.4173;.2725,-3.0775,-.0341;2.2028,-4.727,-.2649;1.17,-3.862,-2.3855;2.4294,-1.8238,.6344;-1.0458,-2.6317,-.5253;2.6922,-.5652,.9656;-3.2529,-2.1852,.1837;-3.2701,-.6864,.048;-2.3194,.1118,.6762;-4.283,-.0851,-.6901;-2.3929,1.49,.5578;-4.3523,1.2973,-.7894;-3.4079,2.0983,-.1672;-.5959,3.0355,.5468;.1013,3.9696,1.3056;-.3605,2.9225,-.8185;1.0356,4.7903,.6953;.5745,3.7591,-1.4157;1.2762,4.6942,-.6697;1.2716,-1.4763,-1.1646;.2662,-3.442,.9867;2.2605,-4.6428,.8202;1.7735,-5.7055,-.487;3.2212,-4.716,-.6579;.7012,-3.0205,-2.8886;2.1405,-4.0273,-2.8574;.5612,-4.7492,-2.569;2.9465,-2.5948,1.1932;-3.6887,-2.6558,-.7004;-3.8513,-2.4904,1.0432;-1.5159,-.3199,1.2612;-5.0216,-.6984,-1.1923;-5.1474,1.7566,-1.3622;-3.4594,3.1771,-.2461;-.0851,4.0427,2.37;-.8822,2.1903,-1.4209;1.5765,5.5125,1.2934;.7553,3.6676,-2.4791;2.0032,5.3397,-1.1446; 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 2642.9425908949 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 6.457e-06 Time for diagonalization 0.772 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.645 sec Total time needed 1.435 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:1.9313,.7937,.2365;3.8173,-.1545,2.2046;-1.9551,-2.7077,.4497;-1.3035,-2.221,-1.6302;-1.4645,2.239,1.2327;1.3698,-3.6413,-.9055;1.4885,-2.232,-.4173;.2725,-3.0775,-.0341;2.2028,-4.727,-.2649;1.17,-3.862,-2.3855;2.4294,-1.8238,.6344;-1.0458,-2.6317,-.5253;2.6922,-.5652,.9656;-3.2529,-2.1852,.1837;-3.2701,-.6864,.048;-2.3194,.1118,.6762;-4.283,-.0851,-.6901;-2.3929,1.49,.5578;-4.3523,1.2973,-.7894;-3.4079,2.0983,-.1672;-.5959,3.0355,.5468;.1013,3.9696,1.3056;-.3605,2.9225,-.8185;1.0356,4.7903,.6953;.5745,3.7591,-1.4157;1.2762,4.6942,-.6697;1.2716,-1.4763,-1.1646;.2662,-3.442,.9867;2.2605,-4.6428,.8202;1.7735,-5.7055,-.487;3.2212,-4.716,-.6579;.7012,-3.0205,-2.8886;2.1405,-4.0273,-2.8574;.5612,-4.7492,-2.569;2.9465,-2.5948,1.1932;-3.6887,-2.6558,-.7004;-3.8513,-2.4904,1.0432;-1.5159,-.3199,1.2612;-5.0216,-.6984,-1.1923;-5.1474,1.7566,-1.3622;-3.4594,3.1771,-.2461;-.0851,4.0427,2.37;-.8822,2.1903,-1.4209;1.5765,5.5125,1.2934;.7553,3.6676,-2.4791;2.0032,5.3397,-1.1446; 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:1.9313,.7937,.2365;3.8173,-.1545,2.2046;-1.9551,-2.7077,.4497;-1.3035,-2.221,-1.6302;-1.4645,2.239,1.2327;1.3698,-3.6413,-.9055;1.4885,-2.232,-.4173;.2725,-3.0775,-.0341;2.2028,-4.727,-.2649;1.17,-3.862,-2.3855;2.4294,-1.8238,.6344;-1.0458,-2.6317,-.5253;2.6922,-.5652,.9656;-3.2529,-2.1852,.1837;-3.2701,-.6864,.048;-2.3194,.1118,.6762;-4.283,-.0851,-.6901;-2.3929,1.49,.5578;-4.3523,1.2973,-.7894;-3.4079,2.0983,-.1672;-.5959,3.0355,.5468;.1013,3.9696,1.3056;-.3605,2.9225,-.8185;1.0356,4.7903,.6953;.5745,3.7591,-1.4157;1.2762,4.6942,-.6697;1.2716,-1.4763,-1.1646;.2662,-3.442,.9867;2.2605,-4.6428,.8202;1.7735,-5.7055,-.487;3.2212,-4.716,-.6579;.7012,-3.0205,-2.8886;2.1405,-4.0273,-2.8574;.5612,-4.7492,-2.569;2.9465,-2.5948,1.1932;-3.6887,-2.6558,-.7004;-3.8513,-2.4904,1.0432;-1.5159,-.3199,1.2612;-5.0216,-.6984,-1.1923;-5.1474,1.7566,-1.3622;-3.4594,3.1771,-.2461;-.0851,4.0427,2.37;-.8822,2.1903,-1.4209;1.5765,5.5125,1.2934;.7553,3.6676,-2.4791;2.0032,5.3397,-1.1446; 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 2647 GEPOL Volume 2746.8923 GEPOL Surface-area 1478.0543 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.1s -1958.44809502 2642.94259089 -4601.39068591 -7940.50595082 3339.11526490 -0.02625095 -3911.01335062 1952.56525561 2.00301288 101.999925167990 101.999925167990 203.999850335981 -143.509685484262 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 -2765.6045 -2765.5845 -524.7692 -524.5502 -523.1036 -283.4250 -282.7352 -281.5526 -281.4893 -281.2880 -280.5026 -280.3535 -280.3184 -280.2265 -280.2223 -279.8673 -279.7844 -279.7762 -279.7717 -279.7591 -279.7076 -279.6822 -279.6350 -279.5408 -279.3045 -279.1919 -260.8679 -260.8521 -199.7104 -199.6947 -199.4642 -199.4554 -199.4456 -199.4421 -33.7106 -32.9101 -31.1572 -28.3766 -27.5476 -26.9880 -26.5411 -25.9534 -24.6783 -24.0869 -24.0424 -23.6078 -23.3717 -22.9860 -22.5236 -21.9073 -20.7544 -20.4693 -19.7509 -19.5877 -18.9711 -18.6372 -18.0884 -17.9825 -17.6080 -16.9115 -16.7862 -16.3541 -16.1231 -16.0660 -15.9219 -15.8164 -15.7541 -15.5520 -14.8599 -14.7192 -14.6552 -14.4935 -14.4380 -14.2076 -14.2014 -14.0467 -13.7689 -13.6858 -13.5524 -13.2945 -13.0157 -12.8509 -12.8016 -12.7502 -12.5563 -12.3452 -12.1776 -12.0426 -11.8446 -11.7944 -11.6823 -11.6343 -11.2773 -11.1574 -11.1526 -10.5500 -10.2715 -9.4703 -9.3427 -9.2042 -8.8787 -8.4303 1.2757 1.3335 1.5741 1.8383 2.0954 2.5490 2.6429 3.2375 3.4672 3.7940 3.9246 4.1400 4.2138 4.2590 4.5552 4.6555 4.7545 4.8317 4.9977 5.0260 5.1238 5.1710 5.3341 5.3664 5.4817 5.6145 5.8153 5.9979 6.1474 6.2842 6.3155 6.4685 6.5091 6.6580 6.6747 6.8819 6.8993 7.0366 7.0924 7.3092 7.4456 7.5453 7.6802 7.8009 7.8461 8.0431 8.0908 8.1462 8.2735 8.3617 8.3835 8.5375 8.5817 8.6973 8.7542 8.9767 9.1355 9.2258 9.3338 9.3725 9.4772 9.5631 9.7098 9.7945 9.9029 10.0467 10.1768 10.3147 10.4063 10.5266 10.7231 10.7865 10.9309 11.0421 11.1438 11.3138 11.3720 11.3909 11.5150 11.5891 11.6740 11.7820 11.8056 11.9898 12.0412 12.1734 12.3189 12.4211 12.4971 12.5328 12.6767 12.7257 12.8208 12.8874 13.0108 13.1083 13.1385 13.1877 13.3363 13.4371 13.5131 13.6635 13.7128 13.8291 13.9240 14.0515 14.0945 14.1049 14.2987 14.3606 14.4704 14.5402 14.6271 14.7852 14.8270 14.8759 14.9338 15.0687 15.1724 15.2082 15.2492 15.4304 15.5119 15.5390 15.6239 15.7911 15.8826 15.9079 16.1169 16.1723 16.2145 16.3968 16.4712 16.5370 16.6354 16.6863 16.7683 16.9521 17.1651 17.2652 17.3662 17.5593 17.6176 17.7046 17.8971 17.9814 18.0835 18.4192 18.5762 18.9005 18.9932 19.1061 19.2688 19.3204 19.5120 19.6714 19.8532 19.9215 20.1243 20.1823 20.3157 20.4483 20.4673 20.8214 20.9125 20.9671 21.0979 21.1215 21.4621 21.5131 21.6178 21.6951 21.8974 21.9207 22.0637 22.1456 22.2482 22.3826 22.6244 22.7603 22.8073 22.8880 23.2066 23.2845 23.4063 23.5870 23.6758 23.7582 23.9311 24.1886 24.3807 24.4756 24.5688 24.7101 24.9051 25.1116 25.3375 25.4145 25.5016 25.6074 25.7135 25.8113 26.0203 26.2613 26.4475 26.6254 26.9209 27.0289 27.1547 27.3146 27.4099 27.5015 27.8491 28.0226 28.2512 28.3839 28.4770 28.5937 28.7638 28.8126 29.0387 29.1694 29.2527 29.3355 29.5127 29.5858 29.7360 29.9169 30.0610 30.2029 30.3565 30.5031 30.5832 30.7174 30.8752 30.9201 31.0502 31.2165 31.3551 31.5920 31.6605 31.8324 31.9390 32.0317 32.0706 32.3576 32.4879 32.7146 32.7434 33.0042 33.0357 33.1258 33.2359 33.3727 33.5495 33.5691 33.9462 34.1524 34.3886 34.4553 34.5931 34.6663 34.9096 35.0791 35.2371 35.4421 35.5196 35.5678 35.7319 35.8470 36.0012 36.1650 36.2552 36.4082 36.6274 36.7581 36.8898 36.9779 37.0742 37.1496 37.4181 37.6143 37.7247 37.8164 37.8782 38.2081 38.3286 38.6375 38.7198 38.8398 38.9320 38.9508 39.1882 39.2380 39.3124 39.4040 39.7008 39.8168 39.8354 40.0980 40.2638 40.4479 40.5523 40.6542 41.0309 41.0761 41.1567 41.3353 41.4602 41.7765 41.9157 41.9479 42.2451 42.3623 42.4243 42.6337 42.6992 42.7744 42.8628 43.1301 43.2492 43.3403 43.4807 43.6153 43.8294 44.0677 44.0954 44.2320 44.2939 44.5035 44.5958 44.6392 44.8279 44.8555 45.0869 45.3188 45.5285 45.6233 45.8747 45.9632 46.1347 46.1757 46.4061 46.4658 46.6207 46.7667 46.8626 47.1086 47.3620 47.4602 47.8103 47.8492 47.9260 48.0909 48.3492 48.5094 48.7117 48.8268 49.0156 49.0438 49.1321 49.3654 49.6989 49.7944 50.1163 50.1695 50.3583 50.4746 50.8810 51.0590 51.1498 51.4604 51.5672 51.7989 51.8188 51.9505 52.2356 52.2883 52.4348 52.6050 52.8900 53.0584 53.2320 53.3758 53.5856 53.9203 54.1747 54.2682 54.4757 54.7950 54.9246 54.9670 55.1528 55.4384 55.5908 55.9525 56.1039 56.4606 56.5715 56.7632 57.0360 57.1724 57.3166 57.4474 57.5605 57.6549 57.8914 58.0005 58.2343 58.4384 58.5481 58.6767 58.8367 59.0989 59.1480 59.3328 59.6005 59.7022 59.9195 59.9830 60.1695 60.5287 60.8640 61.0817 61.3109 61.3803 61.4181 61.8872 62.2672 62.6313 62.7822 62.9603 63.1024 63.1950 63.4359 63.6180 63.8768 64.0825 64.1735 64.3890 64.6187 64.7907 65.0541 65.2213 65.4281 65.5961 65.6668 65.9953 66.1769 66.4971 66.6620 66.8340 67.0953 67.2748 67.4792 67.5445 67.6346 67.9028 68.0605 68.1560 68.4471 68.8221 68.8761 69.2544 69.4433 69.5833 69.6094 70.0156 70.3571 70.5287 70.6566 71.5104 72.0862 72.1489 72.3461 72.7083 72.7355 73.0120 73.5346 73.6859 73.9875 74.0380 74.5780 74.6306 74.9459 75.0237 75.2397 75.3302 75.5554 75.7522 76.0041 76.0389 76.3625 76.5850 76.7203 76.8895 76.9423 77.0866 77.3668 77.4137 77.6579 77.7346 77.8701 78.1633 78.2562 78.3244 78.5011 78.6634 78.8974 79.0324 79.0880 79.3015 79.4159 79.6458 79.7305 79.8360 80.0121 80.0747 80.2074 80.2343 80.6018 80.7718 80.8222 81.0969 81.2403 81.4419 81.6106 81.9079 81.9326 82.0537 82.3004 82.4153 82.4386 82.6356 82.7650 83.0096 83.1733 83.2427 83.4135 83.5987 83.8246 83.9027 84.0222 84.1115 84.2780 84.4204 84.4935 84.6839 84.8514 84.9441 85.1346 85.3697 85.4722 85.5477 85.7902 85.9233 86.0112 86.0174 86.0850 86.1419 86.3451 86.5227 86.5525 86.7570 86.8800 86.9699 87.0208 87.2646 87.4686 87.6848 87.7518 87.8619 88.0527 88.0807 88.3912 88.4277 88.6305 88.7393 88.8257 88.9737 89.1081 89.2485 89.3976 89.5270 89.6638 89.7450 89.8238 90.0042 90.0356 90.1819 90.3550 90.5417 90.7563 91.0252 91.1474 91.2439 91.4047 91.5626 91.8297 91.8346 91.9980 92.0191 92.2441 92.3498 92.6865 92.7940 92.8562 92.9031 92.9546 93.1719 93.2651 93.3757 93.4836 93.5145 93.7061 93.7873 93.8796 93.9563 94.2362 94.4875 94.5273 94.6141 94.7412 94.8607 95.0939 95.2764 95.3648 95.5233 95.5386 95.6163 95.8428 96.0879 96.2899 96.4023 96.5512 96.7159 96.9286 97.0323 97.0365 97.2747 97.3224 97.3809 97.5878 97.7579 97.8042 98.0271 98.1238 98.3315 98.4060 98.6268 98.7261 98.8301 99.1497 99.3072 99.4271 99.5624 99.7170 99.9156 100.1582 100.3789 100.4220 100.5051 100.6126 101.0478 101.1272 101.2776 101.3533 101.7215 101.8292 102.0452 102.3056 102.6793 102.9149 103.0595 103.1139 103.3536 103.4645 103.6465 104.0590 104.1826 104.3797 104.4449 104.4685 104.9883 105.1446 105.2189 105.4464 105.5338 105.5946 105.6761 105.8456 105.9420 106.0870 106.3531 106.4568 106.5894 106.8170 106.8419 107.0350 107.2110 107.2571 107.3553 107.6880 107.7299 107.8643 108.0413 108.3111 108.5348 108.6360 108.8933 109.1864 109.4876 109.5690 109.8191 109.9057 110.0020 110.3158 110.4854 110.7482 110.8335 110.9292 111.0667 111.1294 111.2789 111.4808 111.6351 111.7593 112.0707 112.2463 112.3221 112.5195 112.6504 112.8137 113.1349 113.4742 113.6158 113.7964 113.9084 114.1309 114.3718 114.5696 114.6519 114.7710 114.9349 115.0262 115.2011 115.2431 115.4940 115.8410 115.9664 116.1060 116.1899 116.4336 116.6648 116.8045 116.9818 117.0683 117.1603 117.2657 117.3199 117.4406 117.6951 117.7395 117.9666 118.1323 118.2635 118.3317 118.4738 118.7164 118.7925 118.8693 119.0437 119.3583 119.4064 119.7657 119.8789 120.0555 120.1637 120.3841 120.5458 120.5913 120.7283 121.1388 121.4390 121.5759 121.7809 121.9668 122.0724 122.2852 122.3845 122.7350 122.8605 122.9228 123.3835 123.4792 123.9131 124.0985 124.4170 124.7439 125.0368 125.4653 125.6356 125.8574 126.1557 126.4283 126.5242 126.7939 127.2758 127.6957 127.7751 128.7387 128.9220 129.1417 129.3043 129.3489 129.4606 129.8373 129.9361 130.0473 130.1997 130.2646 130.4792 130.7283 130.9189 130.9958 131.2768 131.3314 131.5553 132.0172 132.1089 132.5277 132.5591 132.9433 133.0381 133.1222 133.2331 133.6125 134.1467 134.3870 134.7186 134.8071 135.2551 135.3192 135.5892 135.7266 136.0913 136.5820 136.7996 137.1372 137.3358 137.7956 138.2109 138.2673 138.3785 138.5715 138.6135 138.9974 139.2630 139.6436 140.1371 140.4035 141.0145 141.3041 141.3974 141.6708 141.9743 142.8414 142.9318 143.3826 143.8530 144.0512 144.3710 144.4336 144.7176 144.8028 145.1406 145.3766 145.5491 145.6698 145.7833 146.1796 146.5457 146.8684 147.0504 147.4127 147.4379 147.6997 148.1692 148.3019 148.6275 148.9076 149.1231 149.7213 149.8341 149.9424 150.1524 150.4152 150.5894 150.9337 151.3653 151.4790 152.0013 152.2419 152.5974 153.1089 153.3873 153.4570 153.6369 154.2575 154.8388 154.9519 155.1913 155.9990 156.2575 156.4455 156.6519 157.0155 157.5057 157.7438 158.0115 158.5829 159.0619 159.3355 159.5770 160.1199 160.2467 161.1765 161.2637 161.8050 163.4538 163.6394 164.1309 165.0369 165.3011 166.6469 168.6372 169.9376 171.1877 171.5239 173.0052 173.5464 175.2117 176.6192 178.3356 178.5426 179.7899 181.7614 182.0742 184.7229 186.1813 187.3625 187.7088 188.9506 190.1336 191.5655 192.6169 193.4056 196.1258 196.1605 199.2484 201.5651 204.9282 207.2863 207.4537 221.3729 222.3143 222.6065 223.1727 223.7149 225.4176 225.9533 226.6256 228.2636 229.8982 294.6124 296.1913 297.4469 299.0368 309.3941 314.9016 609.7205 619.4435 620.9537 625.7981 630.5966 631.6068 632.1690 633.9646 634.3559 635.3556 635.7326 635.9797 636.8604 637.0923 639.3962 640.2770 642.5910 647.2779 650.4534 657.2906 658.2077 703.5341 713.1539 1201.0092 1210.4755 1215.7422 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 -0.049414 -0.061414 -0.293743 -0.455253 -0.320082 0.124932 -0.042666 -0.043255 -0.288343 -0.272294 -0.171441 0.367125 0.042353 0.098606 0.022629 -0.232868 -0.205872 0.237154 -0.128351 -0.185106 0.308186 -0.250574 -0.240565 -0.117673 -0.139076 -0.195231 0.095277 0.097464 0.090620 0.099728 0.105608 0.095426 0.094881 0.099542 0.128017 0.116485 0.123030 0.127398 0.141700 0.158396 0.156297 0.142567 0.147777 0.156346 0.158403 0.157272 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 17.0494 17.0614 8.2937 8.4553 8.3201 5.8751 6.0427 6.0433 6.2883 6.2723 6.1714 5.6329 5.9576 5.9014 5.9774 6.2329 6.2059 5.7628 6.1284 6.1851 5.6918 6.2506 6.2406 6.1177 6.1391 6.1952 0.9047 0.9025 0.9094 0.9003 0.8944 0.9046 0.9051 0.9005 0.8720 0.8835 0.8770 0.8726 0.8583 0.8416 0.8437 0.8574 0.8522 0.8437 0.8416 0.8427 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 -0.0494 -0.0614 -0.2937 -0.4553 -0.3201 0.1249 -0.0427 -0.0433 -0.2883 -0.2723 -0.1714 0.3671 0.0424 0.0986 0.0226 -0.2329 -0.2059 0.2372 -0.1284 -0.1851 0.3082 -0.2506 -0.2406 -0.1177 -0.1391 -0.1952 0.0953 0.0975 0.0906 0.0997 0.1056 0.0954 0.0949 0.0995 0.1280 0.1165 0.1230 0.1274 0.1417 0.1584 0.1563 0.1426 0.1478 0.1563 0.1584 0.1573 1.2981 1.2458 2.1150 2.0448 2.0644 3.7751 3.9107 3.7793 3.9166 3.8854 3.8767 4.1830 4.2185 3.7949 3.6520 4.0458 3.9700 3.7538 3.8864 3.9567 3.6100 4.0007 3.8376 3.8943 3.8781 3.9102 1.0368 1.0334 1.0032 1.0015 0.9990 1.0210 1.0002 0.9997 1.0197 1.0093 0.9916 1.0316 1.0022 0.9898 0.9964 1.0102 1.0094 0.9889 0.9897 0.9903 1.2981 1.2458 2.1150 2.0448 2.0644 3.7751 3.9107 3.7793 3.9166 3.8854 3.8767 4.1830 4.2185 3.7949 3.6520 4.0458 3.9700 3.7538 3.8864 3.9567 3.6100 4.0007 3.8376 3.8943 3.8781 3.9102 1.0368 1.0334 1.0032 1.0015 0.9990 1.0210 1.0002 0.9997 1.0197 1.0093 0.9916 1.0316 1.0022 0.9898 0.9964 1.0102 1.0094 0.9889 0.9897 0.9903 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1945 1.1659 1.1431 0.8845 1.8974 0.8937 0.9819 0.9637 0.9085 0.9330 0.9273 0.8331 1.0416 0.9922 1.0116 1.0143 0.9890 0.9883 0.9960 0.9923 0.9883 0.9928 1.8421 0.9502 0.9205 1.0217 0.9590 1.3615 1.3880 1.4377 0.9724 1.4315 0.9896 1.3809 1.4121 0.9786 0.9755 1.3504 1.2915 1.4555 0.9887 1.3928 0.9959 1.3936 0.9813 1.4280 0.9802 0.9839 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 -0.025351994 -1958.473447009826 -11.53276 11.21690 -0.31586 -14.68773 13.35443 -1.33330 -14.30677 14.27724 -0.02954 1.37053 3.48360