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:1.863,-3.7175,-2.0865;4.7428,-3.5076,-2.174;-1.1012,-.762,-1.306;-.9609,-2.0675,.5103;-2.8356,2.8727,1.7989;1.7585,-.4564,.8007;2.0048,-1.8593,.359;.9974,-1.0242,-.3906;2.7722,.6078,.4611;1.0617,-.2178,2.1159;3.2563,-2.2548,-.3248;-.4357,-1.3619,-.316;3.2842,-3.0544,-1.3811;-2.5136,-.9016,-1.386;-3.2389,.24,-.7235;-2.6387,1.0412,.2387;-4.5616,.4786,-1.0885;-3.3578,2.0821,.8157;-5.2713,1.5092,-.4947;-4.6741,2.3252,.4545;-1.5092,3.2039,1.8176;-.8066,3.5442,.6669;-.8954,3.2562,3.0617;.5227,3.9271,.774;.4302,3.6559,3.1545;1.1476,3.985,2.013;1.5758,-2.6305,.9947;1.3147,-.6314,-1.3501;3.2405,.4499,-.5114;2.2971,1.5902,.442;3.5645,.6398,1.2122;.3701,-1.0126,2.3879;1.803,-.1449,2.9146;.5082,.724,2.0981;4.2018,-1.8901,.0609;-2.7481,-.9165,-2.451;-2.8391,-1.8573,-.9689;-1.615,.8752,.5475;-5.0343,-.1394,-1.8425;-6.2979,1.6929,-.784;-5.222,3.1396,.9111;-1.2841,3.519,-.3045;-1.4556,2.9921,3.9501;1.069,4.1913,-.1226;.9047,3.6994,4.1264;2.1837,4.2884,2.0867; 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 2584.3235381280 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 5.730e-06 Time for diagonalization 0.747 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.612 sec Total time needed 1.375 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:1.863,-3.7175,-2.0865;4.7428,-3.5076,-2.174;-1.1012,-.762,-1.306;-.9609,-2.0675,.5103;-2.8356,2.8727,1.7989;1.7585,-.4564,.8007;2.0048,-1.8593,.359;.9974,-1.0242,-.3906;2.7722,.6078,.4611;1.0617,-.2178,2.1159;3.2563,-2.2548,-.3248;-.4357,-1.3619,-.316;3.2842,-3.0544,-1.3811;-2.5136,-.9016,-1.386;-3.2389,.24,-.7235;-2.6387,1.0412,.2387;-4.5616,.4786,-1.0885;-3.3578,2.0821,.8157;-5.2713,1.5092,-.4947;-4.6741,2.3252,.4545;-1.5092,3.2039,1.8176;-.8066,3.5442,.6669;-.8954,3.2562,3.0617;.5227,3.9271,.774;.4302,3.6559,3.1545;1.1476,3.985,2.013;1.5758,-2.6305,.9947;1.3147,-.6314,-1.3501;3.2405,.4499,-.5114;2.2971,1.5902,.442;3.5645,.6398,1.2122;.3701,-1.0126,2.3879;1.803,-.1449,2.9146;.5082,.724,2.0981;4.2018,-1.8901,.0609;-2.7481,-.9165,-2.451;-2.8391,-1.8573,-.9689;-1.615,.8752,.5475;-5.0343,-.1394,-1.8425;-6.2979,1.6929,-.784;-5.222,3.1396,.9111;-1.2841,3.519,-.3045;-1.4556,2.9921,3.9501;1.069,4.1913,-.1226;.9047,3.6994,4.1264;2.1837,4.2884,2.0867; 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:1.863,-3.7175,-2.0865;4.7428,-3.5076,-2.174;-1.1012,-.762,-1.306;-.9609,-2.0675,.5103;-2.8356,2.8727,1.7989;1.7585,-.4564,.8007;2.0048,-1.8593,.359;.9974,-1.0242,-.3906;2.7722,.6078,.4611;1.0617,-.2178,2.1159;3.2563,-2.2548,-.3248;-.4357,-1.3619,-.316;3.2842,-3.0544,-1.3811;-2.5136,-.9016,-1.386;-3.2389,.24,-.7235;-2.6387,1.0412,.2387;-4.5616,.4786,-1.0885;-3.3578,2.0821,.8157;-5.2713,1.5092,-.4947;-4.6741,2.3252,.4545;-1.5092,3.2039,1.8176;-.8066,3.5442,.6669;-.8954,3.2562,3.0617;.5227,3.9271,.774;.4302,3.6559,3.1545;1.1476,3.985,2.013;1.5758,-2.6305,.9947;1.3147,-.6314,-1.3501;3.2405,.4499,-.5114;2.2971,1.5902,.442;3.5645,.6398,1.2122;.3701,-1.0126,2.3879;1.803,-.1449,2.9146;.5082,.724,2.0981;4.2018,-1.8901,.0609;-2.7481,-.9165,-2.451;-2.8391,-1.8573,-.9689;-1.615,.8752,.5475;-5.0343,-.1394,-1.8425;-6.2979,1.6929,-.784;-5.222,3.1396,.9111;-1.2841,3.519,-.3045;-1.4556,2.9921,3.9501;1.069,4.1913,-.1226;.9047,3.6994,4.1264;2.1837,4.2884,2.0867; 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 2688 GEPOL Volume 2777.3319 GEPOL Surface-area 1529.1290 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.1s -1958.44707907 2584.32353813 -4542.77061720 -7822.21333089 3279.44271369 -0.02442563 -3911.01205178 1952.56497271 2.00301250 101.999640324021 101.999640324021 203.999280648042 -143.510555426738 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 -2765.6629 -2765.6438 -524.7723 -524.6068 -523.1250 -283.4277 -282.8208 -281.5852 -281.5521 -281.2727 -280.4702 -280.3084 -280.2452 -280.2256 -280.1162 -279.8442 -279.8441 -279.8227 -279.7877 -279.7813 -279.7289 -279.6733 -279.6464 -279.6391 -279.2696 -279.2036 -260.9310 -260.9119 -199.7719 -199.7548 -199.5297 -199.5176 -199.5058 -199.5013 -33.6832 -32.9529 -31.1882 -28.4598 -27.5147 -26.9960 -26.5928 -26.0229 -24.7404 -24.0402 -24.0002 -23.6737 -23.3898 -23.0648 -22.5086 -21.9030 -20.8303 -20.4370 -19.8185 -19.4760 -18.8907 -18.7492 -18.0962 -17.8478 -17.7400 -17.0810 -16.8176 -16.3911 -16.0910 -16.0272 -15.8810 -15.7884 -15.7597 -15.6678 -14.9722 -14.8543 -14.7065 -14.4986 -14.4380 -14.2711 -14.0521 -13.9603 -13.8180 -13.6504 -13.5671 -13.3773 -12.9819 -12.9247 -12.7734 -12.7332 -12.5370 -12.4533 -12.2050 -12.1245 -11.9780 -11.9354 -11.7516 -11.6044 -11.2303 -11.1061 -10.7640 -10.4876 -10.1883 -9.5830 -9.3825 -9.2138 -9.1849 -8.3883 1.3600 1.4913 1.5121 1.8253 2.0992 2.2468 2.5518 3.1721 3.5810 3.8773 3.9615 4.0967 4.2301 4.3331 4.3452 4.5299 4.7084 4.8026 4.8510 5.0372 5.1481 5.2752 5.4172 5.4825 5.5378 5.7534 5.9165 5.9867 6.1229 6.2104 6.3689 6.4172 6.5416 6.6661 6.7301 6.8051 7.0228 7.1773 7.3234 7.4090 7.6688 7.7367 7.7979 7.8866 7.9330 8.0149 8.1354 8.3269 8.4317 8.4621 8.6224 8.6416 8.7953 8.8997 8.9936 9.0422 9.2490 9.2570 9.3374 9.4422 9.5899 9.6217 9.8579 10.0652 10.1616 10.2015 10.2430 10.2908 10.5774 10.6642 10.8662 10.8857 10.9391 11.0201 11.1316 11.3033 11.3776 11.5397 11.6052 11.7059 11.7247 11.8005 11.8731 11.9240 12.0717 12.1267 12.2416 12.3981 12.5775 12.6086 12.7405 12.8613 12.8873 13.0285 13.1101 13.1892 13.2562 13.3336 13.4947 13.6647 13.7226 13.7832 13.8709 13.9341 14.0507 14.1209 14.2313 14.2649 14.3286 14.4088 14.4601 14.5192 14.6620 14.8903 14.9486 15.0081 15.0937 15.1403 15.1922 15.2628 15.3640 15.4873 15.6198 15.6527 15.7498 15.8915 15.9773 16.0341 16.1868 16.2772 16.3841 16.4066 16.4551 16.6209 16.7157 16.8221 16.9199 17.0601 17.3263 17.4000 17.5817 17.7769 17.8737 18.0634 18.2453 18.4114 18.4306 18.7133 18.9135 18.9742 19.2157 19.3143 19.4356 19.7910 19.9349 20.0505 20.1036 20.1495 20.1923 20.4154 20.5341 20.6591 20.7977 20.8602 20.9835 21.0019 21.0610 21.2405 21.3039 21.5356 21.6435 21.7089 21.8631 22.0166 22.0880 22.2611 22.4951 22.5856 22.6769 22.8670 23.0147 23.1959 23.3158 23.4629 23.5435 23.7020 23.8063 24.0030 24.1475 24.3942 24.4553 24.6922 24.6996 24.8667 25.2336 25.3777 25.5446 25.6118 25.9588 26.0526 26.2350 26.2954 26.4996 26.5688 26.7585 26.7891 26.9383 27.1013 27.4314 27.4774 27.5880 27.9536 28.0720 28.1464 28.2864 28.4976 28.6174 28.7492 28.8998 29.0801 29.1782 29.3525 29.4652 29.6597 29.7790 29.8074 29.8887 29.9372 29.9572 30.1392 30.3249 30.6239 30.7532 31.0006 31.1006 31.2236 31.3703 31.4985 31.7119 31.7529 31.9400 32.1559 32.1697 32.2618 32.3711 32.4766 32.6337 32.7797 32.9806 33.1638 33.2526 33.3966 33.4428 33.5709 33.9040 33.9854 34.1074 34.3593 34.4490 34.5003 34.6192 34.7868 34.9650 35.0870 35.2373 35.5271 35.7114 35.9959 36.0390 36.1855 36.1998 36.5010 36.6066 36.8669 36.8939 37.0487 37.3298 37.4278 37.5679 37.6923 37.7870 38.0448 38.1185 38.2183 38.2265 38.3190 38.4383 38.6728 38.6846 38.7849 38.9367 39.2781 39.3744 39.5130 39.5326 39.6963 39.8441 39.9914 40.0109 40.1689 40.2703 40.6124 40.7156 40.8803 40.8926 41.0975 41.1633 41.3233 41.4902 41.8657 41.8835 41.9971 42.2375 42.3432 42.4773 42.5241 42.8104 42.9117 43.0293 43.1288 43.1968 43.4138 43.4721 43.6137 43.7842 44.1110 44.2917 44.5011 44.6380 44.7022 44.9602 45.0068 45.0923 45.3581 45.5901 45.7393 45.9079 46.0166 46.1987 46.2014 46.2975 46.4722 46.5555 46.7018 46.9456 47.1736 47.3221 47.3819 47.5846 47.8366 48.0525 48.1355 48.3315 48.4262 48.6105 49.0427 49.0969 49.3558 49.5512 49.7678 49.9762 50.0179 50.2159 50.4342 50.5112 50.5892 50.8978 50.9710 51.0737 51.2087 51.3749 51.4483 51.5311 51.6838 51.9489 52.2214 52.3842 52.4891 52.5856 52.6484 52.8871 53.0798 53.2450 53.3130 53.5543 53.7173 53.8710 54.1793 54.2897 54.4482 54.6573 54.9417 55.1894 55.3136 55.4137 55.6072 55.9666 56.2531 56.4176 56.7375 56.9850 57.0943 57.2214 57.4249 57.4520 57.6537 57.9306 58.0157 58.1674 58.4525 58.7442 58.8704 59.0214 59.0810 59.2361 59.3468 59.6198 59.7309 59.8845 60.0242 60.0895 60.4990 60.6124 60.7536 60.9764 61.3718 61.6991 61.9447 62.2184 62.2398 62.6134 62.8724 63.2052 63.2729 63.6040 63.7056 63.7901 63.9232 64.0134 64.2053 64.2407 64.5621 64.6408 64.8646 65.1002 65.3484 65.5618 65.7561 66.1483 66.3375 66.5331 66.7882 66.9225 67.1302 67.2601 67.4863 67.6090 67.7321 67.9627 68.0511 68.1727 68.6001 68.8133 69.0431 69.4342 69.5871 69.8731 69.9146 70.0704 70.6983 71.4999 71.7283 71.8147 72.0459 72.2509 72.5941 72.7538 73.4586 73.5295 73.6289 74.0036 74.1827 74.5964 74.6642 74.7812 75.0092 75.1894 75.4238 75.6956 75.8313 75.9897 76.3088 76.3467 76.6030 76.7529 76.8422 77.0687 77.4967 77.5931 77.8248 77.8673 77.9765 78.0906 78.1308 78.6038 78.6909 78.8027 78.8615 79.0366 79.2117 79.2706 79.4927 79.6288 79.7203 79.8491 80.0485 80.2299 80.5493 80.7282 80.8008 80.9490 81.2423 81.2912 81.4882 81.6733 81.7109 81.9377 81.9740 82.2318 82.3246 82.4362 82.5840 82.6977 82.9875 83.1240 83.1530 83.2030 83.2876 83.5213 83.6951 83.7563 83.9929 84.1241 84.2266 84.3073 84.6035 84.7716 84.9517 84.9653 85.1299 85.3603 85.4338 85.5976 85.7208 85.9015 85.9918 86.1059 86.1506 86.2656 86.3751 86.4621 86.5853 86.8637 86.9310 87.0911 87.2281 87.3987 87.4573 87.7107 87.8073 87.9871 88.0737 88.1146 88.3644 88.4940 88.6405 88.9853 89.0419 89.1072 89.1882 89.3129 89.4818 89.5449 89.6559 89.8401 89.8999 90.0189 90.0926 90.1593 90.5756 90.6247 90.7672 90.8156 91.0291 91.1658 91.2895 91.5738 91.7263 91.8758 92.0482 92.2015 92.2839 92.3799 92.5224 92.6932 92.8182 92.9653 93.0563 93.1357 93.2099 93.3495 93.6013 93.7516 93.7867 93.9229 94.1624 94.1962 94.3763 94.4828 94.6513 94.7630 94.9574 95.0723 95.1125 95.1639 95.2505 95.4134 95.4821 95.9017 96.0002 96.0845 96.2384 96.4582 96.6621 96.7174 96.7875 96.8934 97.0440 97.2990 97.4910 97.5088 97.6432 97.7654 97.8826 98.0126 98.0526 98.2829 98.4925 98.5777 98.6376 98.8780 98.9099 99.1104 99.4161 99.4346 99.6325 99.8090 99.9312 100.2725 100.3219 100.5658 100.6978 100.8291 100.9487 101.0552 101.3758 101.6515 101.8153 102.1994 102.3202 102.4938 102.6781 102.9159 103.0422 103.2938 103.4834 103.8075 104.1148 104.2253 104.5757 104.6198 104.8281 104.8933 105.0626 105.0850 105.2020 105.3407 105.5896 105.7192 105.7719 105.8659 106.0148 106.1452 106.2089 106.3995 106.5417 106.6824 106.9128 107.0799 107.3140 107.4326 107.6262 107.9425 108.0120 108.3984 108.4946 108.7611 108.8840 108.9546 109.0561 109.1705 109.4095 109.5096 109.6495 109.8869 110.3061 110.3872 110.5819 110.9413 111.0458 111.1517 111.2331 111.4627 111.6645 111.7286 112.1061 112.1353 112.4135 112.5905 112.7423 112.8672 112.9521 113.3225 113.3594 113.6331 113.9245 113.9984 114.1735 114.2952 114.4753 114.6154 114.6952 115.0157 115.1488 115.3447 115.6587 115.6639 115.8972 116.1908 116.3115 116.4335 116.6791 116.7292 116.7941 116.9700 117.0916 117.2610 117.4150 117.5858 117.7331 117.8725 117.9396 118.0593 118.1538 118.3291 118.5112 118.5215 118.7099 118.7727 118.8013 119.0251 119.2870 119.4161 119.5166 119.7439 119.9812 120.0596 120.2212 120.4158 120.5636 120.7397 120.8667 120.9632 121.2998 121.3884 121.7310 121.8836 122.1211 122.1745 122.6704 122.8274 122.9611 123.0597 123.4873 123.7061 123.9591 124.1240 124.5130 124.8244 125.2585 125.6007 125.7839 126.1974 126.4206 126.5765 126.8792 127.0376 127.3273 127.9178 128.2600 128.5153 128.8722 129.1151 129.2448 129.3441 129.6929 129.9299 130.2375 130.2768 130.5698 130.7492 130.7930 130.9592 131.3796 131.5136 131.6224 131.6789 131.8876 131.8990 132.2087 132.4219 132.7795 132.8554 133.3295 133.7001 134.0594 134.2484 134.2835 134.6136 134.6578 134.9172 135.1281 135.3657 135.6675 135.7113 136.0544 136.6832 137.2621 137.5972 137.7738 138.1397 138.1993 138.4504 138.5870 138.7083 138.9919 139.0608 139.3017 139.7989 140.0874 140.5372 140.7355 141.1528 141.4461 141.8621 142.4163 142.6799 143.0993 143.8526 144.1536 144.2599 144.4504 144.5918 144.8324 145.1766 145.2825 145.3302 145.7830 146.0434 146.1214 146.3139 146.7744 146.8553 146.9555 147.7127 147.9090 148.1333 148.2704 148.6484 148.7243 148.9919 149.2863 149.4762 149.8359 150.1886 150.3895 150.4946 150.8909 151.0836 151.5141 151.8434 152.3232 152.4591 152.7612 153.1135 153.4791 153.5838 153.7936 154.1895 154.9156 154.9306 155.1985 155.8238 156.2445 156.2734 156.6336 156.8817 157.2632 157.5447 157.6834 158.7605 158.9362 159.5587 159.7570 160.2855 160.6133 161.0216 161.4329 161.9109 162.0482 163.2564 163.4938 164.1362 165.0921 167.4781 169.2668 169.7770 171.5805 172.6248 172.9567 173.7433 174.6316 176.1724 177.9541 178.2835 179.5916 180.8758 182.0227 185.4800 186.1699 186.5877 187.5002 189.0676 189.5583 192.2165 192.8789 194.5090 195.4349 195.7640 198.7991 202.3908 204.6882 206.9053 207.4254 221.3910 222.1814 222.4598 223.0297 223.3603 223.8999 225.8157 226.2084 228.1322 229.4591 294.6506 294.9880 295.9308 298.2529 308.7718 313.3456 607.6743 619.0213 622.2625 626.4966 630.4615 631.3024 632.2839 634.2661 634.4556 634.6013 635.4426 635.7181 636.8158 637.3861 639.9856 640.7088 643.4074 648.6026 651.5541 657.3400 658.2804 703.5350 708.8348 1200.5687 1211.2053 1215.0264 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 -0.050975 -0.056945 -0.280665 -0.452171 -0.325275 0.160876 -0.030776 -0.144828 -0.295565 -0.238411 -0.223139 0.378727 0.074976 0.081949 0.030631 -0.203241 -0.240037 0.296127 -0.106304 -0.259747 0.289734 -0.197148 -0.222600 -0.147974 -0.124245 -0.194739 0.110764 0.110386 0.098865 0.093095 0.104049 0.102028 0.106198 0.034520 0.139483 0.123415 0.114625 0.130453 0.140450 0.156233 0.144119 0.154930 0.143226 0.160898 0.155915 0.158114 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 17.0510 17.0569 8.2807 8.4522 8.3253 5.8391 6.0308 6.1448 6.2956 6.2384 6.2231 5.6213 5.9250 5.9181 5.9694 6.2032 6.2400 5.7039 6.1063 6.2597 5.7103 6.1971 6.2226 6.1480 6.1242 6.1947 0.8892 0.8896 0.9011 0.9069 0.8960 0.8980 0.8938 0.9655 0.8605 0.8766 0.8854 0.8695 0.8596 0.8438 0.8559 0.8451 0.8568 0.8391 0.8441 0.8419 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 -0.0510 -0.0569 -0.2807 -0.4522 -0.3253 0.1609 -0.0308 -0.1448 -0.2956 -0.2384 -0.2231 0.3787 0.0750 0.0819 0.0306 -0.2032 -0.2400 0.2961 -0.1063 -0.2597 0.2897 -0.1971 -0.2226 -0.1480 -0.1242 -0.1947 0.1108 0.1104 0.0989 0.0931 0.1040 0.1020 0.1062 0.0345 0.1395 0.1234 0.1146 0.1305 0.1404 0.1562 0.1441 0.1549 0.1432 0.1609 0.1559 0.1581 1.2797 1.2493 2.1181 2.0502 2.0893 3.6647 3.8839 3.8202 3.9142 3.8724 3.9105 4.1964 4.1845 3.8397 3.6773 3.9427 3.9717 3.7294 3.8895 4.0048 3.6811 3.8870 3.9512 3.8334 3.8551 3.8570 1.0252 1.0260 1.0013 1.0132 0.9994 1.0234 1.0038 1.0258 1.0087 0.9932 1.0125 0.9864 1.0020 0.9892 1.0088 0.9963 1.0089 0.9899 0.9900 0.9909 1.2797 1.2493 2.1181 2.0502 2.0893 3.6647 3.8839 3.8202 3.9142 3.8724 3.9105 4.1964 4.1845 3.8397 3.6773 3.9427 3.9717 3.7294 3.8895 4.0048 3.6811 3.8870 3.9512 3.8334 3.8551 3.8570 1.0252 1.0260 1.0013 1.0132 0.9994 1.0234 1.0038 1.0258 1.0087 0.9932 1.0125 0.9864 1.0020 0.9892 1.0088 0.9963 1.0089 0.9899 0.9900 0.9909 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.1930 1.1478 1.1465 0.9072 1.9265 0.9711 0.9397 0.9562 0.8265 0.9245 0.9289 0.9406 0.9849 0.9972 1.0125 1.0226 0.9911 0.9894 0.9959 0.9949 0.9948 0.9940 1.8728 0.9690 0.9313 0.9688 1.0082 1.3716 1.3784 1.3681 0.9595 1.4417 0.9930 1.3882 1.4216 0.9832 0.9831 1.3475 1.3689 1.4026 0.9797 1.4107 0.9950 1.3774 0.9860 1.3925 0.9862 0.9938 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 -0.026570495 -1958.473649562922 -12.19580 12.75811 0.56231 27.61532 -26.48788 1.12744 18.04864 -18.31229 -0.26365 1.28717 3.27174