Orca 5.0.3 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 371.1288999999997 AuxInfo=1/0/N:9,10,26,24,25,19,17,22,23,20,16,11,14,15,21,18,7,13,8,12,6,1,2,4,3,5/E:(1,2)(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,20.3,24.1/rA:46nClClOO1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s15;s5s16;s17;s18s19;s5;s21;s21;s22;s23;s24s25;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:3.455,-3.8623,1.5047;4.8208,-4.5889,-.9314;-1.7343,-1.5892,-1.6327;-1.1106,-1.9064,.4908;-2.103,3.2832,-.5738;1.4898,-.5818,-.8313;1.73,-1.9907,-.3565;.5391,-1.6911,-1.2344;2.3376,.0017,-1.9349;1.0819,.4411,.2012;2.8123,-2.8194,-.9002;-.8253,-1.7553,-.6712;3.5862,-3.6365,-.197;-3.0938,-1.4274,-1.2308;-3.3153,-.1347,-.4947;-2.5954,1.0053,-.8372;-4.2551,-.0673,.526;-2.8127,2.1916,-.155;-4.4772,1.1315,1.1896;-3.7589,2.2702,.8596;-1.501,4.1132,.3286;-1.3759,5.4458,-.043;-.9762,3.6636,1.5349;-.7205,6.3322,.7981;-.3317,4.5657,2.3705;-.2004,5.8998,2.0108;1.4941,-2.1548,.6888;.6094,-1.989,-2.2751;2.5586,-.7109,-2.7283;1.8219,.8472,-2.3943;3.2865,.369,-1.5391;.5008,.0224,1.0206;1.9723,.8995,.6359;.4946,1.2397,-.2571;2.9959,-2.7771,-1.9673;-3.6577,-1.4384,-2.1644;-3.429,-2.2782,-.6335;-1.8571,.9857,-1.6303;-4.8111,-.9526,.8093;-5.2144,1.1798,1.9806;-3.9367,3.2005,1.3843;-1.7851,5.781,-.988;-1.0586,2.6241,1.8266;-.6229,7.369,.5028;.0762,4.2147,3.3098;.3051,6.5954,2.6675; 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 2502.3554000511 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 6.275e-06 Time for diagonalization 0.755 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.643 sec Total time needed 1.415 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:3.455,-3.8623,1.5047;4.8208,-4.5889,-.9314;-1.7343,-1.5892,-1.6327;-1.1106,-1.9064,.4908;-2.103,3.2832,-.5738;1.4899,-.5818,-.8313;1.73,-1.9907,-.3565;.5391,-1.6911,-1.2344;2.3376,.0017,-1.9349;1.0819,.4411,.2012;2.8123,-2.8194,-.9002;-.8253,-1.7553,-.6712;3.5862,-3.6365,-.197;-3.0938,-1.4274,-1.2308;-3.3153,-.1347,-.4947;-2.5954,1.0053,-.8372;-4.2551,-.0673,.526;-2.8127,2.1916,-.155;-4.4772,1.1315,1.1896;-3.7589,2.2702,.8596;-1.501,4.1132,.3286;-1.3759,5.4458,-.043;-.9762,3.6636,1.5349;-.7205,6.3322,.7981;-.3317,4.5657,2.3705;-.2004,5.8998,2.0108;1.4941,-2.1548,.6888;.6094,-1.989,-2.2751;2.5586,-.7109,-2.7283;1.8219,.8472,-2.3943;3.2865,.369,-1.5391;.5008,.0224,1.0206;1.9723,.8995,.6359;.4946,1.2397,-.2571;2.9959,-2.7771,-1.9673;-3.6577,-1.4384,-2.1644;-3.429,-2.2782,-.6335;-1.8571,.9857,-1.6303;-4.8111,-.9526,.8093;-5.2144,1.1798,1.9806;-3.9367,3.2005,1.3843;-1.7851,5.781,-.988;-1.0586,2.6241,1.8266;-.6229,7.369,.5028;.0762,4.2147,3.3098;.3051,6.5954,2.6675; 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:3.455,-3.8623,1.5047;4.8208,-4.5889,-.9314;-1.7343,-1.5892,-1.6327;-1.1106,-1.9064,.4908;-2.103,3.2832,-.5738;1.4898,-.5818,-.8313;1.73,-1.9907,-.3565;.5391,-1.6911,-1.2344;2.3376,.0017,-1.9349;1.0819,.4411,.2012;2.8123,-2.8194,-.9002;-.8253,-1.7553,-.6712;3.5862,-3.6365,-.197;-3.0938,-1.4274,-1.2308;-3.3153,-.1347,-.4947;-2.5954,1.0053,-.8372;-4.2551,-.0673,.526;-2.8127,2.1916,-.155;-4.4772,1.1315,1.1896;-3.7589,2.2702,.8596;-1.501,4.1132,.3286;-1.3759,5.4458,-.043;-.9762,3.6636,1.5349;-.7205,6.3322,.7981;-.3317,4.5657,2.3705;-.2004,5.8998,2.0108;1.4941,-2.1548,.6888;.6094,-1.989,-2.2751;2.5586,-.7109,-2.7283;1.8219,.8472,-2.3943;3.2865,.369,-1.5391;.5008,.0224,1.0206;1.9723,.8995,.6359;.4946,1.2397,-.2571;2.9959,-2.7771,-1.9673;-3.6577,-1.4384,-2.1644;-3.429,-2.2782,-.6335;-1.8571,.9857,-1.6303;-4.8111,-.9526,.8093;-5.2144,1.1798,1.9806;-3.9367,3.2005,1.3843;-1.7851,5.781,-.988;-1.0586,2.6241,1.8266;-.6229,7.369,.5028;.0762,4.2147,3.3098;.3051,6.5954,2.6675; 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 2689 GEPOL Volume 2787.2516 GEPOL Surface-area 1562.0297 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.1s -1958.44973784 2502.35540005 -4460.80513789 -7658.43553421 3197.63039632 -0.02612394 -3911.01399983 1952.56426198 2.00301423 101.999928251389 101.999928251389 203.999856502778 -143.508186783220 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 -2765.6300 -2765.5891 -524.7829 -524.5847 -523.1699 -283.4362 -282.7508 -281.5533 -281.5518 -281.2871 -280.5668 -280.3532 -280.2574 -280.2021 -280.1992 -279.8683 -279.8158 -279.8033 -279.7679 -279.7470 -279.7427 -279.6944 -279.6796 -279.6026 -279.3004 -279.2465 -260.8984 -260.8569 -199.7397 -199.6999 -199.4940 -199.4876 -199.4501 -199.4468 -33.7325 -32.9397 -31.2013 -28.3866 -27.5732 -26.9968 -26.5676 -25.9743 -24.6706 -24.1264 -24.0674 -23.6537 -23.3296 -23.0024 -22.5663 -21.9399 -20.7413 -20.4763 -19.7931 -19.6088 -18.9367 -18.6723 -18.1487 -18.0254 -17.5546 -16.9397 -16.8106 -16.3977 -16.1134 -16.0709 -15.9058 -15.8339 -15.7699 -15.5933 -14.9323 -14.7816 -14.6107 -14.5494 -14.4316 -14.2523 -14.1046 -13.9695 -13.8489 -13.6937 -13.5904 -13.3618 -13.0047 -12.9285 -12.8560 -12.7259 -12.5654 -12.3736 -12.1716 -12.1116 -11.8676 -11.7792 -11.7192 -11.6691 -11.3767 -11.1766 -11.1612 -10.6459 -10.2248 -9.5111 -9.3647 -9.2700 -8.8533 -8.4189 1.2910 1.5204 1.6004 1.7856 2.1178 2.3020 2.5460 3.1716 3.4191 3.7850 3.9948 4.1036 4.2737 4.4207 4.4833 4.6741 4.7386 4.7810 4.9372 4.9772 5.1653 5.2195 5.3013 5.4537 5.4818 5.6728 5.9014 6.0692 6.1436 6.2606 6.3951 6.4509 6.5530 6.8236 6.8865 6.9121 6.9955 7.1205 7.1953 7.2474 7.5312 7.7418 7.7717 7.8897 7.9493 7.9911 8.0583 8.1460 8.1976 8.3166 8.4335 8.4732 8.7403 8.8526 8.8975 8.9751 9.0715 9.2171 9.4148 9.5003 9.5906 9.7007 9.7216 9.9719 9.9905 10.1197 10.3027 10.3931 10.4453 10.4817 10.6545 10.7178 10.8218 10.9990 11.1236 11.2432 11.3405 11.4561 11.4570 11.5224 11.6354 11.6713 11.8579 11.9126 11.9716 12.0227 12.1274 12.1925 12.3034 12.5004 12.5716 12.6042 12.6785 12.7968 12.8867 12.9779 13.1317 13.1747 13.2025 13.2480 13.4183 13.4872 13.6127 13.7558 13.7746 13.8729 13.9279 14.1855 14.3040 14.3535 14.4119 14.4794 14.5374 14.7016 14.7752 14.8050 14.9480 15.0822 15.1448 15.2621 15.5089 15.5260 15.6073 15.7064 15.7413 15.9097 15.9308 15.9945 16.0620 16.1831 16.3082 16.4008 16.4902 16.5539 16.6176 16.6368 16.7745 16.9105 17.1424 17.2537 17.4424 17.4923 17.6253 17.9069 18.0786 18.2010 18.2632 18.4265 18.4788 18.7222 18.9401 19.0817 19.2768 19.3477 19.4210 19.6199 19.7422 19.8733 20.0582 20.1472 20.2398 20.3138 20.5298 20.6062 20.7977 20.9784 21.0117 21.1416 21.3252 21.3617 21.4462 21.5005 21.6120 21.7283 21.9830 22.0324 22.2359 22.3367 22.6244 22.6608 22.9312 23.0306 23.1459 23.1942 23.4517 23.5122 23.5596 23.7402 23.9373 23.9925 24.0898 24.4137 24.5257 24.7452 24.9043 25.0236 25.2053 25.3980 25.5598 25.7074 25.7707 25.9540 26.0548 26.3190 26.4449 26.5388 26.9101 27.0527 27.1093 27.2259 27.5068 27.5707 27.7134 27.9719 28.1649 28.3808 28.4458 28.6372 28.7523 28.8279 28.8418 29.0053 29.1034 29.4149 29.4329 29.6513 29.6793 29.8024 29.9448 30.2187 30.3443 30.4772 30.6505 30.8153 30.9343 31.1102 31.1735 31.3234 31.4542 31.5079 31.6294 31.7225 31.9180 32.0974 32.2165 32.4246 32.4643 32.6218 32.8472 32.9195 33.0765 33.2114 33.3790 33.5993 33.7620 33.8509 34.0880 34.1359 34.2923 34.4916 34.6311 34.6983 34.8408 35.1349 35.2304 35.3226 35.4393 35.5622 35.8533 35.9334 36.1351 36.2103 36.4192 36.4303 36.5916 36.7561 36.8437 36.9203 37.0616 37.2272 37.4041 37.7484 37.8640 37.9549 38.0835 38.1278 38.2640 38.3698 38.5574 38.6575 38.8835 38.8989 39.1043 39.1609 39.3085 39.3748 39.4739 39.8105 39.9802 40.0709 40.3662 40.4954 40.6744 40.9059 41.0335 41.1518 41.2191 41.4153 41.5092 41.6013 41.7558 42.0239 42.1778 42.2550 42.5150 42.5845 42.7173 42.8008 43.0057 43.1160 43.2229 43.4734 43.5216 43.7212 43.8459 43.9347 44.2135 44.3261 44.4268 44.6022 44.6989 44.7750 44.9567 45.0921 45.2001 45.4629 45.5982 45.7593 45.9053 46.1841 46.2693 46.3263 46.4163 46.5616 46.7276 46.8002 47.0008 47.1976 47.3296 47.3531 47.6011 47.7169 47.9487 48.2297 48.4366 48.5791 48.7192 49.0333 49.2385 49.3439 49.5434 49.7166 49.9625 50.2478 50.3934 50.5352 50.5836 50.7144 50.7459 50.8275 51.0045 51.1698 51.2972 51.5643 51.7138 51.9572 52.1560 52.1631 52.3260 52.4046 52.4712 52.5530 52.8745 52.9737 53.1454 53.2361 53.3402 53.8532 53.9472 54.1527 54.2978 54.8884 55.1890 55.3580 55.4416 55.7121 55.9820 56.3341 56.4938 56.6936 56.8169 57.0423 57.1110 57.1802 57.3565 57.4726 57.6027 57.8522 58.1464 58.2257 58.3783 58.4965 58.7051 58.9316 59.2138 59.3469 59.3737 59.5540 59.9143 60.0364 60.1225 60.2499 60.6387 60.8509 60.9258 61.3592 61.5352 61.7232 61.8428 62.2544 62.4471 62.8278 62.9899 63.0879 63.2354 63.4148 63.5449 63.6895 63.8231 64.0209 64.2756 64.6972 64.7212 64.7936 64.9843 65.2634 65.3910 65.4676 65.7889 65.9642 66.2801 66.4451 66.5635 66.9068 67.1592 67.2357 67.3721 67.6728 67.8037 68.1350 68.5134 68.6413 68.8192 69.1210 69.2572 69.3010 69.8700 70.1904 70.2865 70.5424 71.2155 71.4335 71.8536 72.1315 72.3737 72.7496 73.1209 73.4506 73.5764 73.6873 73.8155 74.2373 74.3330 74.5587 74.7404 74.7855 74.9710 75.1158 75.4312 75.5720 76.0203 76.1102 76.2562 76.3598 76.5542 76.8002 76.9684 77.0975 77.1668 77.4622 77.6064 77.8122 77.9758 78.2235 78.3469 78.4663 78.5458 78.9714 79.0629 79.1700 79.4688 79.4846 79.6166 79.6370 79.7883 79.8524 80.0367 80.2146 80.2771 80.4505 80.6168 80.7964 81.0555 81.2460 81.4511 81.4786 81.7046 81.8384 82.0290 82.1813 82.2378 82.3252 82.4512 82.6273 82.6988 82.9613 83.1384 83.3083 83.4249 83.5070 83.6781 83.8873 83.9655 84.2313 84.3844 84.5394 84.6747 84.7856 84.9108 84.9470 85.1392 85.3250 85.5437 85.5885 85.7321 85.8277 85.8751 85.9927 86.0710 86.1501 86.2907 86.3985 86.6945 86.7916 86.8677 87.0013 87.3103 87.4903 87.5144 87.7076 87.7882 87.9526 88.0750 88.2128 88.3282 88.5479 88.6199 88.7915 88.9811 89.1367 89.2065 89.3499 89.5171 89.6470 89.7798 89.8783 89.9614 90.0947 90.2066 90.2675 90.5013 90.6001 90.6187 90.8361 90.9507 91.2493 91.4026 91.4656 91.5980 91.6921 91.9372 92.0885 92.3897 92.5556 92.7023 92.7553 92.8388 92.8940 93.1308 93.2314 93.3235 93.4905 93.6126 93.6970 93.7797 93.8280 93.9821 94.2074 94.2945 94.4022 94.5999 94.6850 94.8387 94.9493 95.0177 95.1160 95.1737 95.4270 95.4570 95.5454 95.7174 95.9950 96.2384 96.4256 96.4985 96.6495 96.8270 96.8511 97.1306 97.1979 97.4878 97.6183 97.8025 97.8667 97.9817 98.0941 98.2505 98.4665 98.5272 98.5881 98.7238 98.9463 99.0592 99.3014 99.3300 99.5757 99.8009 100.0395 100.1626 100.2772 100.3747 100.6777 100.8458 100.9800 101.1901 101.2318 101.5697 101.6674 101.7942 102.2001 102.4435 102.7939 102.9134 103.0313 103.1324 103.3018 103.6136 103.9007 104.1360 104.2346 104.4566 104.5778 105.0308 105.1957 105.2356 105.2802 105.3587 105.5123 105.5410 105.6581 105.8503 105.9160 106.0824 106.2070 106.4567 106.5463 106.6928 106.8073 107.0197 107.0732 107.3778 107.4929 107.6057 107.7406 107.8896 107.9490 108.3556 108.5454 108.6184 108.9046 108.9372 109.3474 109.4555 109.6570 109.7439 109.8230 110.2738 110.2975 110.6776 110.7558 110.7953 110.8839 111.1796 111.3081 111.5202 111.5841 111.7278 111.9766 112.0730 112.4664 112.6637 113.0424 113.1452 113.3118 113.3655 113.6634 113.8989 113.9919 114.1914 114.4009 114.5028 114.6614 114.7419 114.8889 115.1828 115.3330 115.4391 115.5924 115.8608 116.0267 116.2227 116.3401 116.6426 116.9198 117.0348 117.0910 117.1498 117.3062 117.4088 117.5565 117.7284 117.8069 117.8869 118.1050 118.2358 118.2981 118.4674 118.5303 118.6281 118.8056 118.9583 119.0011 119.1302 119.2578 119.6598 119.8100 119.8941 120.1444 120.2520 120.5867 120.6407 120.8499 121.1224 121.4033 121.4949 121.9030 122.0855 122.2979 122.4275 122.5724 122.6861 122.9288 123.1886 123.4951 123.8202 123.8961 124.1361 124.3692 124.6182 124.9714 125.0584 125.9388 126.0228 126.1884 126.4537 126.5023 126.9296 127.8568 127.8719 127.9778 128.4878 128.8733 129.1357 129.2263 129.4799 129.6505 129.7334 129.9278 130.0168 130.0600 130.1764 130.2807 130.4522 130.8258 130.9939 131.2421 131.4652 131.5348 131.6908 132.0335 132.2232 132.5300 132.5773 133.0707 133.1090 133.6707 134.2723 134.5563 134.6510 134.8434 135.0739 135.1779 135.2684 135.3380 135.7399 135.8620 136.4948 136.8623 137.1621 137.2890 137.4823 138.2165 138.3877 138.5391 138.6032 138.7523 138.9128 139.3381 139.5452 139.9587 140.5111 140.8001 141.3138 141.4416 141.7244 141.8709 142.7964 142.9535 143.2767 143.7816 144.0654 144.3273 144.4264 144.4955 144.5355 144.9998 145.4452 145.5117 145.7769 146.1397 146.3606 146.6197 146.7562 146.9237 147.4828 147.8384 147.9945 148.1098 148.2604 148.4056 148.8542 149.1739 149.5709 149.9367 150.0380 150.2891 150.4678 150.8294 150.9180 151.4469 151.5135 152.0863 152.5325 152.8020 152.9204 153.0161 153.3358 154.1653 154.5234 154.8401 155.0858 155.1523 156.0460 156.3695 156.5886 156.8020 157.0975 157.2321 157.7201 158.1325 159.2226 159.3513 159.8395 160.0014 160.0230 160.2276 161.0667 161.3883 162.2383 162.8665 163.7419 164.2889 164.6908 165.4271 167.0314 168.6080 170.4069 171.5149 171.9563 172.3220 173.6522 174.6188 176.0066 177.8260 178.1707 180.0140 180.9646 181.8295 185.3346 186.1166 187.3627 187.5507 189.2236 189.8169 192.1144 192.1996 193.4150 195.7652 196.0610 199.2450 202.0967 204.8228 206.8989 207.1578 221.3657 221.7178 222.4300 222.9458 222.9886 223.5668 225.8072 225.9935 227.9144 229.3043 294.5275 294.7982 295.7360 297.1499 308.5480 313.3324 609.1712 618.4871 619.8854 626.1674 629.2985 631.4297 632.0483 633.7685 634.2754 635.2278 635.5930 636.1659 636.8887 637.2857 639.1356 640.3462 643.1318 647.9892 651.0893 657.3878 658.1205 701.4524 707.6076 1200.7550 1210.8827 1215.7392 -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 -0.056395 -0.062272 -0.285560 -0.445421 -0.332591 0.105755 0.023456 -0.066326 -0.266255 -0.273046 -0.203982 0.363280 0.039502 0.093631 0.054030 -0.304558 -0.215108 0.276640 -0.124349 -0.197203 0.318517 -0.259114 -0.204021 -0.122072 -0.159638 -0.185254 0.076521 0.098484 0.090673 0.098100 0.101035 0.098553 0.107410 0.083972 0.128932 0.122294 0.117701 0.137290 0.141347 0.158655 0.156348 0.144552 0.154278 0.156992 0.157853 0.157364 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 17.0564 17.0623 8.2856 8.4454 8.3326 5.8942 5.9765 6.0663 6.2663 6.2730 6.2040 5.6367 5.9605 5.9064 5.9460 6.3046 6.2151 5.7234 6.1243 6.1972 5.6815 6.2591 6.2040 6.1221 6.1596 6.1853 0.9235 0.9015 0.9093 0.9019 0.8990 0.9014 0.8926 0.9160 0.8711 0.8777 0.8823 0.8627 0.8587 0.8413 0.8437 0.8554 0.8457 0.8430 0.8421 0.8426 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 -0.0564 -0.0623 -0.2856 -0.4454 -0.3326 0.1058 0.0235 -0.0663 -0.2663 -0.2730 -0.2040 0.3633 0.0395 0.0936 0.0540 -0.3046 -0.2151 0.2766 -0.1243 -0.1972 0.3185 -0.2591 -0.2040 -0.1221 -0.1596 -0.1853 0.0765 0.0985 0.0907 0.0981 0.1010 0.0986 0.1074 0.0840 0.1289 0.1223 0.1177 0.1373 0.1413 0.1587 0.1563 0.1446 0.1543 0.1570 0.1579 0.1574 1.2693 1.2424 2.1157 2.0607 2.0544 3.7409 3.8966 3.8020 3.9015 3.8959 3.8987 4.2448 4.2091 3.7958 3.6085 4.0173 3.9823 3.7293 3.8902 3.9378 3.6389 4.0143 3.8831 3.8904 3.9165 3.9049 1.0510 1.0322 1.0055 1.0024 1.0012 1.0164 1.0026 1.0038 1.0186 0.9922 1.0083 1.0246 1.0031 0.9899 0.9959 1.0093 0.9985 0.9893 0.9911 0.9905 1.2693 1.2424 2.1157 2.0607 2.0544 3.7409 3.8966 3.8020 3.9015 3.8959 3.8987 4.2448 4.2091 3.7958 3.6085 4.0173 3.9823 3.7293 3.8902 3.9378 3.6389 4.0143 3.8831 3.8904 3.9165 3.9049 1.0510 1.0322 1.0055 1.0024 1.0012 1.0164 1.0026 1.0038 1.0186 0.9922 1.0083 1.0246 1.0031 0.9899 0.9959 1.0093 0.9985 0.9893 0.9911 0.9905 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1868 1.1562 1.1646 0.8781 1.9376 0.9301 0.9407 0.9107 0.8523 0.9500 0.9482 0.9425 1.0387 0.9884 1.0195 1.0040 0.9885 0.9879 0.9928 0.9840 0.9857 0.9929 1.8547 0.9513 0.9278 0.9643 1.0186 1.3461 1.3848 1.4119 0.9849 1.4333 0.9908 1.3652 1.4179 0.9783 0.9725 1.3787 1.3190 1.4449 0.9842 1.4203 0.9781 1.4003 0.9799 1.4220 0.9766 0.9828 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 -0.024156107 -1958.473893950891 -20.95982 20.32247 -0.63735 33.11103 -32.09822 1.01281 -2.53328 1.67003 -0.86325 1.47553 3.75050