Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl O O O N N 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 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 387.1315999999997 AuxInfo=1/0/N:13,14,27,25,26,23,24,21,18,20,15,10,19,22,12,17,16,8,11,9,2,1,7,6,5,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43nClClOO1O1NN2C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s6s8;s7s8;s4s8;s11;s10;s6;s3;s5s15;s1s12;s12;s16;s17;s18;s2s20s21;s19;s19;s23;s24;s25s26;s13;s13;s13;s14;s14;s14;s15;s15;s18;s20;s21;s23;s24;s25;s26;s27;/rC:1.559,-1.1222,-2.4613;4.7123,2.6542,-.3735;-.6088,.1529,-.2435;1.9275,-3.2455,.9051;-1.6854,1.0817,2.8939;-2.0614,-1.6405,-.4791;-2.0982,-2.9813,-.3817;-.0401,-2.2405,.1374;-.8582,-1.1547,-.1746;-.9031,-3.3616,-.001;1.3744,-2.2672,.435;2.1914,-1.0368,.1793;-.5953,-4.8014,.1923;-3.2552,-.9238,-.8615;-.331,.8365,.9782;-1.5921,1.2809,1.7026;2.3217,-.4381,-1.0687;2.895,-.4874,1.2473;-2.6662,1.966,.9475;3.1,.6935,-1.251;3.6675,.6502,1.0969;3.7562,1.2327,-.1571;-2.4203,2.6277,-.2554;-3.957,1.9641,1.4785;-3.4521,3.2808,-.9119;-4.9888,2.598,.8091;-4.7364,3.2605,-.3859;.2535,-5.1169,-.4147;-.3491,-5.0229,1.2311;-1.4569,-5.4059,-.0877;-2.9965,.0106,-1.35;-3.8113,-1.5413,-1.5618;-3.8814,-.7167,.0051;.2514,.2192,1.6629;.2697,1.7105,.7162;2.817,-.946,2.2249;3.1975,1.1394,-2.2313;4.1906,1.0712,1.9443;-1.4269,2.659,-.6833;-4.1575,1.4495,2.4095;-3.2533,3.8039,-1.8379;-5.9898,2.5786,1.2195;-5.542,3.7621,-.9065; 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 1503 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1083 ENuc 2782.9525617736 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 6.653e-06 Time for diagonalization 0.405 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.189 sec Total time needed 0.599 sec 17 17 8 8 8 7 7 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 1 387.1315999999997 AuxInfo=1/0/N:13,14,27,25,26,23,24,21,18,20,15,10,19,22,12,17,16,8,11,9,2,1,7,6,5,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43nClClOO1O1NN2C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s6s8;s7s8;s4s8;s11;s10;s6;s3;s5s15;s1s12;s12;s16;s17;s18;s2s20s21;s19;s19;s23;s24;s25s26;s13;s13;s13;s14;s14;s14;s15;s15;s18;s20;s21;s23;s24;s25;s26;s27;/rC:1.559,-1.1222,-2.4613;4.7123,2.6542,-.3735;-.6088,.1529,-.2435;1.9275,-3.2455,.9051;-1.6854,1.0817,2.8939;-2.0614,-1.6405,-.4791;-2.0982,-2.9813,-.3817;-.0401,-2.2405,.1374;-.8582,-1.1547,-.1746;-.9031,-3.3616,-.001;1.3744,-2.2672,.435;2.1914,-1.0368,.1793;-.5953,-4.8014,.1923;-3.2552,-.9238,-.8615;-.331,.8365,.9782;-1.5921,1.2809,1.7026;2.3217,-.4381,-1.0687;2.895,-.4874,1.2473;-2.6662,1.966,.9475;3.1,.6935,-1.251;3.6675,.6502,1.0969;3.7562,1.2327,-.1571;-2.4203,2.6277,-.2554;-3.957,1.9641,1.4785;-3.4521,3.2808,-.9119;-4.9888,2.598,.8091;-4.7364,3.2605,-.3859;.2535,-5.1169,-.4147;-.3491,-5.0229,1.2311;-1.4569,-5.4059,-.0877;-2.9965,.0106,-1.35;-3.8113,-1.5413,-1.5618;-3.8814,-.7167,.0051;.2514,.2192,1.6629;.2697,1.7105,.7162;2.817,-.946,2.2249;3.1975,1.1394,-2.2313;4.1906,1.0712,1.9443;-1.4269,2.659,-.6833;-4.1575,1.4495,2.4095;-3.2533,3.8039,-1.8379;-5.9898,2.5786,1.2195;-5.542,3.7621,-.9065; 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" 387.1315999999997 AuxInfo=1/0/N:13,14,27,25,26,23,24,21,18,20,15,10,19,22,12,17,16,8,11,9,2,1,7,6,5,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43nClClOO1O1NN2C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s6s8;s7s8;s4s8;s11;s10;s6;s3;s5s15;s1s12;s12;s16;s17;s18;s2s20s21;s19;s19;s23;s24;s25s26;s13;s13;s13;s14;s14;s14;s15;s15;s18;s20;s21;s23;s24;s25;s26;s27;/rC:1.559,-1.1222,-2.4613;4.7123,2.6542,-.3735;-.6088,.1529,-.2435;1.9275,-3.2455,.9051;-1.6854,1.0817,2.8939;-2.0614,-1.6405,-.4791;-2.0982,-2.9813,-.3817;-.0401,-2.2405,.1374;-.8582,-1.1547,-.1746;-.9031,-3.3616,-.001;1.3744,-2.2672,.435;2.1914,-1.0368,.1793;-.5953,-4.8014,.1923;-3.2552,-.9238,-.8615;-.331,.8365,.9782;-1.5921,1.2809,1.7026;2.3217,-.4381,-1.0687;2.895,-.4874,1.2473;-2.6662,1.966,.9475;3.1,.6935,-1.251;3.6675,.6502,1.0969;3.7562,1.2327,-.1571;-2.4203,2.6277,-.2554;-3.957,1.9641,1.4785;-3.4521,3.2808,-.9119;-4.9888,2.598,.8091;-4.7364,3.2605,-.3859;.2535,-5.1169,-.4147;-.3491,-5.0229,1.2311;-1.4569,-5.4059,-.0877;-2.9965,.0106,-1.35;-3.8113,-1.5413,-1.5618;-3.8814,-.7167,.0051;.2514,.2192,1.6629;.2697,1.7105,.7162;2.817,-.946,2.2249;3.1975,1.1394,-2.2313;4.1906,1.0712,1.9443;-1.4269,2.659,-.6833;-4.1575,1.4495,2.4095;-3.2533,3.8039,-1.8379;-5.9898,2.5786,1.2195;-5.542,3.7621,-.9065; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2493 GEPOL Volume 2776.4260 GEPOL Surface-area 1478.1195 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -2027.44923084 2782.95256177 -4810.40179261 -8311.89024160 3501.48844898 -0.03578164 -4048.94786695 2021.49863611 2.00294366 104.000042794894 104.000042794894 208.000085589789 -148.632385689430 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5118 -2765.4941 -524.9253 -523.5510 -523.2207 -394.8599 -392.9971 -282.6912 -282.6121 -282.5906 -281.9963 -281.8921 -281.5935 -280.7602 -280.5713 -280.5119 -280.4379 -280.3935 -280.2644 -280.2369 -280.1379 -280.0611 -280.0412 -279.9207 -279.9086 -279.8091 -279.3695 -260.7860 -260.7666 -199.6237 -199.6016 -199.3856 -199.3746 -199.3676 -199.3572 -33.5315 -32.2368 -32.0362 -31.8859 -28.3422 -27.3602 -26.9989 -26.6963 -26.0355 -25.3406 -24.3977 -24.0678 -23.8270 -23.6669 -23.3810 -23.2385 -22.0860 -20.6272 -20.5534 -20.1071 -19.7737 -19.6390 -19.0001 -18.5741 -18.2591 -17.8590 -17.0718 -16.9237 -16.6739 -16.5860 -16.1724 -15.8724 -15.7619 -15.7319 -15.4175 -15.2919 -14.9510 -14.8681 -14.7901 -14.6433 -14.4783 -14.4263 -14.3177 -14.1345 -13.9315 -13.6775 -13.4475 -13.2981 -13.2888 -13.0567 -12.9537 -12.8850 -12.7872 -12.6770 -12.4335 -12.1456 -11.9760 -11.7138 -11.5939 -11.3826 -10.8401 -10.0599 -10.0411 -9.6352 -9.6119 -9.5977 -9.3089 -9.2892 -9.1086 0.0341 0.2440 1.0652 1.4702 1.5384 2.4747 2.5226 2.5770 3.3972 3.7077 3.7602 3.8911 4.1524 4.2426 4.3493 4.5751 4.6608 4.8246 4.9317 5.0509 5.1450 5.3222 5.4044 5.5626 5.6510 5.7011 5.8170 5.8991 6.0468 6.1115 6.2013 6.4093 6.4704 6.5603 6.7103 6.9986 7.0800 7.2344 7.3912 7.5265 7.5606 7.6919 7.9109 7.9777 8.1393 8.2073 8.2499 8.3906 8.4931 8.5484 8.6322 8.6620 8.8395 8.9750 9.0746 9.1181 9.1601 9.2753 9.4789 9.6532 9.7652 9.8877 9.9233 10.1001 10.1851 10.3279 10.4075 10.5620 10.7047 10.7756 10.8851 10.9697 11.0124 11.1357 11.1472 11.2231 11.3708 11.4403 11.6098 11.6692 11.7647 11.9101 11.9609 12.0941 12.2060 12.3491 12.3780 12.4931 12.6397 12.7359 12.8035 12.9589 13.0172 13.1726 13.2242 13.3498 13.4007 13.6343 13.6640 13.7414 13.8000 13.8855 14.0266 14.0808 14.1817 14.3446 14.4251 14.4710 14.5931 14.6991 14.7809 14.8112 14.8909 15.0114 15.1590 15.2406 15.3266 15.4537 15.4842 15.6677 15.7750 15.8442 15.9032 16.0954 16.1957 16.2270 16.3341 16.5566 16.6719 16.7300 16.8858 16.9922 17.0189 17.2009 17.3098 17.3498 17.5060 17.5624 17.8079 17.8920 18.1149 18.2112 18.3297 18.5392 18.7837 18.9381 19.1044 19.1987 19.2584 19.3613 19.5551 19.6722 19.8032 19.9353 20.0026 20.1617 20.2691 20.5861 20.6524 20.6980 20.8805 20.9194 21.2510 21.3650 21.4502 21.5560 21.6559 21.7306 21.9999 22.0558 22.1717 22.2649 22.3650 22.5343 22.5666 22.6978 22.8316 22.9473 23.1172 23.3135 23.3636 23.5180 23.5543 23.7186 23.9482 24.0785 24.2621 24.3062 24.4646 24.6376 24.9510 25.0863 25.1696 25.5397 25.6304 25.7249 25.8511 26.0259 26.0917 26.4407 26.5697 26.7844 26.8230 26.9912 27.1712 27.2562 27.4156 27.5777 27.7810 27.8686 28.0973 28.3374 28.4290 28.5471 28.5850 28.7737 28.8655 28.9224 28.9806 29.2140 29.3625 29.5137 29.6427 29.8386 29.9147 30.1355 30.3296 30.5027 30.6784 30.7821 30.8473 31.1801 31.2582 31.2750 31.4850 31.6510 31.7205 31.8022 31.8900 32.1786 32.3935 32.5959 32.6535 32.7636 33.0437 33.2044 33.2856 33.5763 33.7956 34.0072 34.0873 34.2105 34.3768 34.5595 34.6387 35.0017 35.2216 35.2779 35.4302 35.5862 35.7535 35.8424 35.8955 36.1221 36.1940 36.2954 36.6262 36.6881 36.9266 37.0519 37.1099 37.2886 37.4706 37.6504 37.6932 37.9702 38.0571 38.1539 38.3099 38.5551 38.6046 38.7279 38.7699 38.8826 38.9616 39.1853 39.2412 39.3811 39.6297 39.6381 39.8311 40.1267 40.1380 40.2566 40.4780 40.6903 40.7598 41.0321 41.2629 41.3969 41.4950 41.6325 41.9574 42.0586 42.2935 42.5682 42.6136 42.7612 42.8270 42.9096 43.0480 43.1350 43.3112 43.6705 43.7194 43.8096 44.0511 44.1367 44.2300 44.4882 44.7367 44.9520 44.9868 45.2672 45.4054 45.5408 45.8852 45.9279 45.9428 46.1249 46.1925 46.3611 46.4951 46.6151 46.7323 46.8732 46.9677 47.0098 47.2634 47.4742 47.6511 47.7620 47.8695 48.0787 48.4091 48.4817 48.7301 48.8499 49.0335 49.3145 49.5955 49.7907 49.8575 50.0725 50.2175 50.3258 50.4939 50.7717 50.9410 51.1466 51.3373 51.7091 51.7524 51.8692 52.0201 52.3270 52.4678 52.7743 52.8653 52.9490 53.0766 53.3864 53.7202 53.9601 54.0980 54.2449 54.3936 54.4414 54.8728 54.9615 55.2604 55.4149 55.5365 55.6983 55.9389 56.2973 56.3704 56.6044 56.9441 57.1001 57.1752 57.2896 57.5138 57.6453 57.8929 58.1110 58.1583 58.2699 58.5656 58.5982 58.9041 59.0027 59.3472 59.4516 59.5556 59.7315 59.8251 59.9212 60.0814 60.2251 60.4063 60.8399 61.1370 61.1800 61.4650 61.7573 61.8873 61.9957 62.3500 62.6308 62.7814 62.8834 62.9843 63.2721 63.6568 63.8807 63.9294 64.4329 64.5247 64.6182 64.7277 64.7619 64.9974 65.2005 65.3170 65.4271 65.5308 65.7841 65.8365 66.1733 66.4705 66.5571 66.6657 66.9024 67.1673 67.3860 67.5023 67.6134 67.7759 68.1545 68.2332 68.6195 68.8006 68.9272 69.2578 69.4159 69.9431 70.0717 70.3296 70.5031 71.0854 71.1819 71.6676 71.8146 72.3468 72.6301 73.0280 73.3015 73.6563 73.9360 74.2820 74.3513 74.5113 74.9077 74.9963 75.0590 75.3128 75.5323 75.7716 75.8809 76.0975 76.3181 76.5174 76.7257 77.0231 77.2466 77.3478 77.6055 77.6974 77.8454 77.9520 78.1945 78.4137 78.5724 78.8585 78.9352 78.9973 79.0649 79.3240 79.4382 79.5051 79.7266 79.9328 79.9960 80.0834 80.1526 80.4187 80.5834 80.7843 80.8562 81.0167 81.1244 81.5429 81.6372 81.7022 81.9569 82.0226 82.0615 82.3292 82.5007 82.6335 82.7317 82.7421 82.8798 83.1397 83.2240 83.5018 83.6172 83.7540 83.8915 84.1382 84.2415 84.3800 84.5601 84.6026 84.7008 84.7834 84.9583 85.0115 85.0435 85.3225 85.4625 85.5895 85.7165 85.9592 86.0930 86.2272 86.3158 86.5043 86.5840 86.7676 86.8447 86.9979 87.1528 87.4325 87.4904 87.7192 87.7599 87.8930 88.0138 88.2335 88.3881 88.5354 88.7146 88.8533 88.9270 89.0977 89.2673 89.4704 89.6534 89.8044 89.9099 90.0300 90.1630 90.3140 90.4873 90.6450 90.8919 90.9294 91.0864 91.2257 91.2877 91.6904 91.9085 92.0024 92.0439 92.2196 92.2469 92.3569 92.5292 92.7449 92.9357 93.0220 93.0786 93.2531 93.3569 93.4480 93.5286 93.6266 93.8263 94.0450 94.1042 94.2738 94.3553 94.4664 94.7132 94.8293 94.9954 95.0944 95.3040 95.4004 95.4880 95.6558 95.8077 96.0057 96.1742 96.2525 96.4806 96.7389 96.7939 97.0438 97.1214 97.3651 97.3941 97.5720 97.6393 97.7671 97.9860 98.0437 98.3986 98.5340 98.5982 98.6323 98.8701 98.9526 99.1345 99.2454 99.3187 99.4261 99.6571 99.7900 99.9638 100.0698 100.1949 100.3649 100.5337 100.8293 100.9858 101.2437 101.4295 101.6261 101.8041 102.1362 102.2023 102.5030 102.7204 102.9842 103.1759 103.3615 103.6329 103.7664 104.0495 104.1942 104.3053 104.5502 104.6137 104.9399 105.1677 105.3616 105.4593 105.5315 105.6234 105.8149 105.8499 106.3244 106.3510 106.4065 106.4687 106.6043 106.7950 106.9342 107.1203 107.2471 107.2768 107.4695 107.6678 107.7899 108.0953 108.1076 108.5078 108.6496 108.7155 108.8575 109.5154 109.5801 109.7040 109.9012 110.0193 110.2028 110.3161 110.5363 110.6733 110.7671 110.9925 111.2363 111.3116 111.3997 111.7689 111.8256 112.1459 112.4088 112.5599 113.0278 113.2078 113.3322 113.5437 113.6778 113.8763 114.0237 114.3490 114.4779 114.5791 114.8586 115.0454 115.1631 115.3157 115.3613 115.5589 115.7786 116.1717 116.4792 116.5988 116.7232 116.8609 117.1042 117.3797 117.4862 117.6706 117.7564 117.8484 117.8904 118.2482 118.3105 118.6235 118.7806 118.8772 119.0895 119.2444 119.4643 119.6507 119.7183 119.9515 119.9902 120.1696 120.3036 120.4590 120.7555 120.8724 121.0602 121.2871 121.5450 121.7713 121.8031 122.0728 122.1177 122.5437 122.8286 123.2354 123.3510 123.4550 123.5967 123.9830 124.0235 125.0636 125.2072 125.6229 125.7514 126.2757 126.5045 126.7728 126.8821 127.8803 128.1346 128.3492 128.3974 128.8762 129.2594 129.4091 129.6156 129.8777 130.3153 130.5615 130.6496 130.9021 131.0056 131.4285 131.5756 131.9106 131.9879 132.2059 132.5734 132.8478 132.9988 133.0982 133.3931 133.6312 133.8165 133.9578 134.3723 134.7730 134.8980 135.1930 135.2873 135.6088 135.6887 135.9201 136.3629 136.5277 136.7535 137.1265 137.5630 138.1632 138.4444 138.4912 138.6557 139.2010 139.3204 139.7153 139.9273 140.4495 141.0452 141.2502 141.4964 141.9154 142.0310 142.5268 142.6019 142.9162 143.2853 143.6637 143.8468 144.0275 144.0761 144.4516 144.7775 144.8020 144.9826 145.3778 145.5412 145.8885 146.3282 146.5471 146.8115 147.0721 147.3903 147.5212 148.0931 148.2963 148.4401 148.6767 148.8467 148.9408 149.2059 149.7863 149.9669 150.1261 150.4305 150.6857 150.9953 151.0151 151.4290 151.5546 152.1829 152.4964 152.8810 153.9145 154.0372 154.4007 154.5177 154.8830 155.2041 155.4485 156.1158 156.1670 156.6551 156.7096 157.0195 157.5950 157.7322 158.0710 158.4384 158.6648 158.8256 159.2594 159.5552 159.7910 159.9404 160.9814 161.2049 162.6750 163.8082 164.6810 166.4505 167.8659 168.2533 168.8029 170.4398 170.7752 171.6710 172.7630 173.2464 173.6006 174.0826 176.1413 176.7399 177.0365 177.9836 179.6196 180.8192 182.4682 182.6280 184.4712 187.5233 187.8725 188.8152 188.8642 189.7192 190.5011 195.5316 195.7824 196.4970 196.5450 196.7784 198.0119 201.7581 204.7562 221.4654 222.8104 223.3678 223.4713 224.5890 225.1360 227.1685 227.8867 229.2145 230.6373 294.7957 295.9078 297.2939 299.1445 312.3541 313.3759 614.3999 621.9955 622.6249 628.9151 631.2267 631.7449 633.2968 634.2510 634.9423 635.0344 636.8461 637.1748 638.6614 640.2091 641.3563 642.4336 647.6617 648.7237 652.2238 658.8628 712.9116 716.5289 883.3607 900.8671 1199.0191 1200.0920 1212.8992 -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 Cl Cl O O O N N 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 -0.064162 -0.076030 -0.351618 -0.434348 -0.399990 0.145945 -0.327318 -0.225083 0.268223 0.071639 0.399713 -0.006096 -0.259903 -0.186208 0.085968 0.328053 0.037073 -0.128851 0.000973 -0.144770 -0.178439 0.109336 -0.198137 -0.172606 -0.147563 -0.144722 -0.123625 0.103513 0.102687 0.096116 0.125038 0.127846 0.128761 0.116262 0.134260 0.151681 0.125567 0.147037 0.142699 0.139545 0.160297 0.159943 0.161295 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 Cl Cl O O O N N 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 17.0642 17.0760 8.3516 8.4343 8.4000 6.8541 7.3273 6.2251 5.7318 5.9284 5.6003 6.0061 6.2599 6.1862 5.9140 5.6719 5.9629 6.1289 5.9990 6.1448 6.1784 5.8907 6.1981 6.1726 6.1476 6.1447 6.1236 0.8965 0.8973 0.9039 0.8750 0.8722 0.8712 0.8837 0.8657 0.8483 0.8744 0.8530 0.8573 0.8605 0.8397 0.8401 0.8387 17.0000 17.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0642 -0.0760 -0.3516 -0.4343 -0.4000 0.1459 -0.3273 -0.2251 0.2682 0.0716 0.3997 -0.0061 -0.2599 -0.1862 0.0860 0.3281 0.0371 -0.1289 0.0010 -0.1448 -0.1784 0.1093 -0.1981 -0.1726 -0.1476 -0.1447 -0.1236 0.1035 0.1027 0.0961 0.1250 0.1278 0.1288 0.1163 0.1343 0.1517 0.1256 0.1470 0.1427 0.1395 0.1603 0.1599 0.1613 1.2545 1.2271 2.0178 2.0592 2.0811 3.3194 2.9252 3.4665 4.0732 4.0319 3.8918 3.4774 3.9548 3.8995 3.6258 3.9669 3.9235 3.9427 3.4740 4.0636 4.0186 3.8707 3.9337 3.9591 3.9050 3.9115 3.9071 0.9971 0.9987 1.0159 0.9900 1.0078 0.9834 1.0301 0.9893 1.0070 1.0210 1.0043 1.0104 1.0226 0.9908 0.9911 0.9880 1.2545 1.2271 2.0178 2.0592 2.0811 3.3194 2.9252 3.4665 4.0732 4.0319 3.8918 3.4774 3.9548 3.8995 3.6258 3.9669 3.9235 3.9427 3.4740 4.0636 4.0186 3.8707 3.9337 3.9591 3.9050 3.9115 3.9071 0.9971 0.9987 1.0159 0.9900 1.0078 0.9834 1.0301 0.9893 1.0070 1.0210 1.0043 1.0104 1.0226 0.9908 0.9911 0.9880 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0895 1.0179 1.0870 0.8197 1.9733 2.0360 0.9899 1.4135 0.8871 0.1084 1.7545 1.3143 1.2698 0.9823 0.9374 0.9629 1.2417 1.3411 0.9861 0.9840 0.9904 0.9715 0.9798 0.9668 0.9346 0.9578 0.9630 0.9845 1.4350 1.4622 0.9890 1.3018 1.3226 1.3900 0.9671 1.3777 0.9790 1.4466 0.9947 1.4607 0.9820 1.4094 0.9824 1.3971 0.9827 0.9766 0 16 1 21 2 8 2 14 3 10 4 15 5 6 5 8 5 13 6 8 6 9 7 8 7 9 7 10 9 12 10 11 11 16 11 17 12 27 12 28 12 29 13 30 13 31 13 32 14 15 14 33 14 34 15 18 16 19 17 20 17 35 18 22 18 23 19 21 19 36 20 21 20 37 22 24 22 38 23 25 23 39 24 26 24 40 25 26 25 41 26 42 -0.026747893 -2027.475978733937 -29.28929 27.84858 -1.44071 -2.47438 5.05505 2.58067 6.15968 -7.16220 -1.00252 3.12099 7.93292