Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 Cl F F F F F F F F O O O O N N 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 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 483.6331255999998 AuxInfo=1/0/N:31,29,30,22,20,21,17,19,27,28,16,24,26,23,25,18,32,1,5,6,4,2,3,7,8,9,14,15,13,12,10,11/E:(2,3)(9,10)(19,20)(22,23)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,29.1,30.1/rA:41nClFFFFFFFFOOO1O1NNC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;;;;;;;s10;s14;s2s3s10;s1s16;s16;s17s19;s17s20;s4s11s18;;s12s14s15;s13s15s24;s5s24;s6s24;s27;s28;s29s30;s7s8s9s11;s20;s21;s22;s23;s14;s15;s29;s30;s31;/rC:1.882,-2.0266,1.5822;3.6515,.6119,1.0019;3.9684,1.3261,-1.0005;5.8013,-.7385,-1.4233;-6.8821,-.5533,-2.0368;-6.3619,.6982,2.4384;8.314,.0598,-.2553;7.518,-.2142,1.7154;7.9688,1.7664,1.0062;3.2284,-.7609,-.7088;6.251,.7827,.1755;-2.7943,1.4322,-2.1236;-4.4953,-.8353,.88;-2.2852,-.0634,-.4733;-4.4707,.6522,-.8438;1.8639,-.5406,-.6688;-.9005,-.1793,-.6034;4.0285,.2214,-.2287;1.1108,-1.0936,.358;1.2275,.1737,-1.6648;-.2582,-.9175,.392;-.1456,.3584,-1.6448;5.4613,-.3083,-.1782;-6.5625,.0716,.1956;-3.1166,.7071,-1.2026;-5.0839,-.0936,.1152;-7.4167,-.1898,-.8677;-7.1561,.4244,1.4021;-8.7888,-.1103,-.7572;-8.5211,.524,1.5588;-9.3312,.2489,.4668;7.4984,.5841,.654;1.8007,.5796,-2.4872;-.8317,-1.3518,1.2012;-.5994,.9157,-2.4458;5.5397,-1.1458,.5196;-2.7102,-.5902,.2849;-5.0481,1.2725,-1.3988;-9.4176,-.3308,-1.6087;-8.9407,.8112,2.513;-10.4049,.3174,.5722; 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 1669 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 246 Dim 1129 ENuc 3365.4218043612 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 6.962e-06 Time for diagonalization 0.232 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.246 sec Total time needed 0.486 sec 17 9 9 9 9 9 9 9 9 8 8 8 8 7 7 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 1 483.6331255999998 AuxInfo=1/0/N:31,29,30,22,20,21,17,19,27,28,16,24,26,23,25,18,32,1,5,6,4,2,3,7,8,9,14,15,13,12,10,11/E:(2,3)(9,10)(19,20)(22,23)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,29.1,30.1/rA:41nClFFFFFFFFOOO1O1NNC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;;;;;;;s10;s14;s2s3s10;s1s16;s16;s17s19;s17s20;s4s11s18;;s12s14s15;s13s15s24;s5s24;s6s24;s27;s28;s29s30;s7s8s9s11;s20;s21;s22;s23;s14;s15;s29;s30;s31;/rC:1.882,-2.0266,1.5822;3.6515,.6119,1.0019;3.9684,1.3261,-1.0005;5.8013,-.7385,-1.4233;-6.8821,-.5533,-2.0368;-6.3619,.6982,2.4384;8.314,.0598,-.2553;7.518,-.2142,1.7154;7.9688,1.7664,1.0062;3.2284,-.7609,-.7088;6.251,.7827,.1755;-2.7943,1.4322,-2.1236;-4.4953,-.8353,.88;-2.2852,-.0634,-.4733;-4.4707,.6522,-.8438;1.8639,-.5406,-.6688;-.9005,-.1793,-.6034;4.0285,.2214,-.2287;1.1108,-1.0936,.358;1.2275,.1737,-1.6648;-.2582,-.9175,.392;-.1456,.3584,-1.6448;5.4613,-.3083,-.1782;-6.5625,.0716,.1956;-3.1166,.7071,-1.2026;-5.0839,-.0936,.1152;-7.4167,-.1898,-.8677;-7.1561,.4244,1.4021;-8.7888,-.1103,-.7572;-8.5211,.524,1.5588;-9.3312,.2489,.4668;7.4984,.5841,.654;1.8007,.5796,-2.4872;-.8317,-1.3518,1.2012;-.5994,.9157,-2.4458;5.5397,-1.1458,.5196;-2.7102,-.5902,.2849;-5.0481,1.2725,-1.3988;-9.4176,-.3308,-1.6087;-8.9407,.8112,2.513;-10.4049,.3174,.5722; 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 "WATER" 483.6331255999998 AuxInfo=1/0/N:31,29,30,22,20,21,17,19,27,28,16,24,26,23,25,18,32,1,5,6,4,2,3,7,8,9,14,15,13,12,10,11/E:(2,3)(9,10)(19,20)(22,23)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,29.1,30.1/rA:41nClFFFFFFFFOOO1O1NNC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;;;;;;;s10;s14;s2s3s10;s1s16;s16;s17s19;s17s20;s4s11s18;;s12s14s15;s13s15s24;s5s24;s6s24;s27;s28;s29s30;s7s8s9s11;s20;s21;s22;s23;s14;s15;s29;s30;s31;/rC:1.882,-2.0266,1.5822;3.6515,.6119,1.0019;3.9684,1.3261,-1.0005;5.8013,-.7385,-1.4233;-6.8821,-.5533,-2.0368;-6.3619,.6982,2.4384;8.314,.0598,-.2553;7.518,-.2142,1.7154;7.9688,1.7664,1.0062;3.2284,-.7609,-.7088;6.251,.7827,.1755;-2.7943,1.4322,-2.1236;-4.4953,-.8353,.88;-2.2852,-.0634,-.4733;-4.4707,.6522,-.8438;1.8639,-.5406,-.6688;-.9005,-.1793,-.6034;4.0285,.2214,-.2287;1.1108,-1.0936,.358;1.2275,.1737,-1.6648;-.2582,-.9175,.392;-.1456,.3584,-1.6448;5.4613,-.3083,-.1782;-6.5625,.0716,.1956;-3.1166,.7071,-1.2026;-5.0839,-.0936,.1152;-7.4167,-.1898,-.8677;-7.1561,.4244,1.4021;-8.7888,-.1103,-.7572;-8.5211,.524,1.5588;-9.3312,.2489,.4668;7.4984,.5841,.654;1.8007,.5796,-2.4872;-.8317,-1.3518,1.2012;-.5994,.9157,-2.4458;5.5397,-1.1458,.5196;-2.7102,-.5902,.2849;-5.0481,1.2725,-1.3988;-9.4176,-.3308,-1.6087;-8.9407,.8112,2.513;-10.4049,.3174,.5722; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2365 GEPOL Volume 2795.7942 GEPOL Surface-area 1552.1185 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -2322.90710061 3365.42180436 -5688.32890498 -9898.50577184 4210.17686686 -0.04040001 -4638.56416108 2315.65706046 2.00313088 123.000033766437 123.000033766437 246.000067532874 -181.037614980596 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 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5284 -675.9200 -675.9090 -675.8469 -675.5467 -675.4519 -675.2889 -675.2401 -675.2153 -525.7016 -525.2903 -523.5936 -523.0774 -394.1189 -393.7947 -288.3119 -286.3207 -284.4517 -284.0675 -283.7967 -282.7342 -282.7056 -281.9084 -281.8365 -281.5994 -280.7440 -280.3751 -280.2713 -280.2314 -280.0820 -280.0752 -280.0469 -260.7985 -199.6385 -199.3969 -199.3868 -40.1320 -38.7597 -37.4052 -37.3162 -37.2425 -37.2382 -37.1991 -36.6982 -33.8420 -33.5588 -33.0932 -32.4251 -29.5775 -29.0368 -27.9104 -27.4476 -26.3577 -25.5413 -24.8210 -24.2459 -24.0790 -23.6313 -22.7895 -22.0411 -21.5997 -20.9078 -20.6153 -20.5811 -20.3817 -20.2553 -20.1917 -20.1023 -19.3191 -19.2488 -18.9989 -18.8751 -18.6230 -18.4319 -17.8588 -17.8011 -17.5595 -17.2562 -16.7844 -16.5284 -16.4864 -16.4217 -16.3190 -16.3150 -16.1789 -16.0901 -16.0403 -15.8808 -15.7047 -15.4451 -15.3299 -15.2777 -15.1999 -15.1935 -15.1597 -15.0423 -14.8538 -14.6820 -14.6172 -14.5784 -14.5533 -14.4877 -14.1055 -13.7734 -13.7202 -13.6541 -13.2527 -13.2164 -13.0187 -12.9721 -12.8872 -12.6681 -12.5970 -12.0397 -11.4900 -11.3541 -11.1804 -10.9035 -10.6827 -9.8170 -9.4970 -9.4671 -8.7723 0.3763 1.1944 1.2147 1.6298 2.1624 2.8277 3.3579 3.8806 3.9555 4.0174 4.2231 4.3452 4.5594 4.7484 4.8681 4.9911 5.1185 5.2415 5.5208 5.6307 5.7289 5.8585 5.9905 6.1428 6.2000 6.2994 6.4440 6.5156 6.7338 6.7735 6.9829 7.1016 7.2647 7.3438 7.4606 7.5912 7.6520 7.7132 7.8139 7.9918 8.1506 8.3001 8.3935 8.4147 8.5438 8.6272 8.6886 8.7404 8.8104 8.9616 8.9820 9.0030 9.0907 9.1479 9.2361 9.5125 9.7219 9.9379 10.0421 10.1217 10.2240 10.3067 10.4126 10.6041 10.7309 10.7368 10.8630 10.9032 11.1277 11.3037 11.3591 11.4225 11.4976 11.6055 11.6394 11.7174 11.7794 11.8925 11.9379 12.1059 12.1636 12.2803 12.3287 12.4684 12.5679 12.6187 12.9457 13.0857 13.1498 13.2905 13.4252 13.5557 13.6357 13.6809 13.7446 13.8458 13.9728 14.0549 14.1281 14.2019 14.2577 14.5991 14.7577 14.8217 14.9819 15.0751 15.1903 15.3213 15.4586 15.5887 15.7409 15.9131 15.9752 16.1903 16.2420 16.3419 16.3853 16.4564 16.5450 16.7515 16.8990 17.1364 17.2818 17.3841 17.4826 17.6300 17.6407 17.7150 17.8585 17.9326 18.0570 18.3426 18.4236 18.5046 18.7002 18.7453 18.9825 19.1643 19.2892 19.5327 19.7357 19.8885 19.9753 20.1250 20.2579 20.3351 20.4621 20.5023 20.6738 20.7500 20.9283 21.0765 21.1284 21.2752 21.4410 21.6139 21.7261 21.8152 21.8723 22.0096 22.0968 22.1731 22.3524 22.5314 22.7127 22.7751 22.8821 22.9801 23.0107 23.1274 23.2101 23.3349 23.4691 23.6045 23.6661 23.9590 24.2161 24.2786 24.3246 24.4362 24.5349 24.7057 24.8943 24.9319 25.1275 25.1613 25.2746 25.3838 25.6347 25.7507 25.8200 25.8980 26.0702 26.2354 26.4267 26.5589 26.6352 26.9168 27.0501 27.1437 27.2782 27.3665 27.4765 27.6791 27.8667 27.9910 28.1096 28.2000 28.3290 28.5860 28.6511 28.7551 28.8195 28.9208 29.0583 29.1835 29.1988 29.3331 29.5461 29.7431 30.0523 30.0672 30.2679 30.5995 30.7554 30.9429 31.1808 31.2233 31.4079 31.5541 31.6112 31.8542 31.9342 32.0757 32.3667 32.4911 32.6119 32.7428 32.9475 33.1734 33.4098 33.5604 33.7985 34.1014 34.3552 34.4689 34.7251 34.7982 35.0920 35.2271 35.3667 35.4613 35.6700 35.8197 36.1995 36.2614 36.3791 36.5952 36.6304 36.9873 37.1540 37.1915 37.2399 37.5641 37.6687 37.7600 37.9695 38.2967 38.4406 38.6884 38.8499 39.1322 39.2727 39.4498 39.5519 39.8392 40.1801 40.2596 40.3139 40.7394 40.7621 40.9222 41.0795 41.1255 41.3154 41.4377 41.5519 41.7250 41.9607 42.0663 42.4595 42.5175 42.5492 42.9791 43.2584 43.5327 43.6244 43.8643 43.9500 44.1299 44.4349 44.5840 44.7628 44.9382 45.1729 45.2731 45.5877 45.6679 45.9901 46.4825 46.5323 46.8320 47.0313 47.2044 47.3381 47.4312 47.6380 47.7094 47.9757 48.3750 48.4998 48.6780 48.8041 48.8477 49.0698 49.2343 49.2985 49.6319 50.0291 50.0783 50.4664 50.5803 50.8537 51.0259 51.1550 51.3771 51.7140 51.7545 52.1203 52.2757 52.4915 52.6680 52.8222 52.9087 53.1556 53.3244 53.5804 53.8023 53.9166 53.9978 54.3008 54.3539 54.4484 54.4735 54.7770 55.2003 55.4191 55.6531 55.7337 55.8798 56.0052 56.1349 56.3836 56.5425 56.8444 57.1045 57.2337 57.2468 57.4520 57.5894 57.6691 57.6916 58.0025 58.3463 58.5304 58.6863 59.0873 59.4991 59.6078 59.6514 59.8435 59.9837 60.0514 60.1251 60.1785 60.5037 60.9269 61.0370 61.1383 61.3503 61.5911 61.8700 61.9707 62.7563 62.8318 62.9954 63.2824 63.5287 63.7100 63.8000 63.8598 64.1778 64.2708 64.3043 64.7053 64.7540 64.8523 64.8944 64.9738 65.4339 65.4814 65.7634 65.8753 66.0401 66.1180 66.3095 66.4877 66.6418 66.7190 66.7761 67.0131 67.0923 67.2490 67.4645 67.6058 67.7477 67.7970 68.0445 68.1691 68.5317 68.7437 69.2909 69.7842 69.8292 70.3039 70.5820 70.7756 71.0908 71.4604 71.5263 71.8532 72.0012 72.1886 72.6313 72.8250 72.9730 73.1304 73.3725 73.7461 73.8536 73.9715 74.4989 74.6804 74.8398 75.1457 75.2594 75.6037 75.9204 76.0140 76.2006 76.4002 76.5780 76.7946 77.0472 77.2034 77.5403 77.7521 77.8230 78.2598 78.3206 78.5284 78.7998 79.1574 79.2813 79.3919 79.5729 79.6900 79.8021 79.8763 79.9940 80.1175 80.3599 80.4907 80.6869 80.8696 80.9365 81.0096 81.0764 81.2147 81.3669 81.5747 81.9428 82.0563 82.3077 82.4984 82.6398 82.6626 82.8532 83.0185 83.0578 83.1706 83.2440 83.4278 83.4696 83.6194 83.8023 83.9394 84.0768 84.3093 84.4591 84.5435 84.7530 84.9047 84.9367 85.0493 85.2305 85.2588 85.5209 85.6808 85.9982 86.1033 86.3937 86.5425 86.6253 86.8047 86.9276 87.0829 87.2583 87.4149 87.5103 87.6816 87.7870 87.8689 88.0512 88.1508 88.2371 88.4850 88.5701 88.6115 88.7224 88.8413 88.9760 89.0478 89.1387 89.2337 89.4293 89.5534 89.7210 89.9648 90.0789 90.2714 90.3453 90.5724 90.6883 90.7771 90.8728 91.0164 91.0904 91.3485 91.4841 91.6347 91.6735 91.8870 91.9474 92.1102 92.4914 92.7087 92.9310 93.1821 93.2655 93.4945 93.5290 93.6643 93.7329 94.1260 94.2570 94.3500 94.7274 94.7877 94.8321 94.9346 94.9803 95.2868 95.3430 95.8990 95.9802 96.1893 96.2516 96.3746 96.4538 96.6759 96.9124 97.0881 97.1481 97.3092 97.4966 97.6208 97.7325 97.8663 97.9781 98.0888 98.2390 98.5694 98.7938 98.9369 99.2285 99.2431 99.9272 100.0703 100.1595 100.3702 100.3935 100.5580 100.8484 101.0728 101.3318 101.5148 101.5607 101.8147 102.0114 102.1208 102.3255 102.7677 102.8404 103.0895 103.4754 103.7639 103.9730 104.0842 104.1240 104.2914 104.5529 104.7578 105.0580 105.2805 105.3319 105.4883 105.6169 105.6731 105.8152 106.0565 106.0980 106.2117 106.4098 106.6456 106.8377 107.0044 107.1621 107.4101 107.5487 107.5649 107.7215 108.1691 108.2170 108.4501 108.6752 108.7879 108.8770 109.0549 109.3207 109.7146 110.0057 110.2753 110.4504 110.6611 110.9069 111.0496 111.2505 111.5735 111.8198 112.0352 112.1540 112.3002 112.3771 112.5660 112.7315 113.0274 113.1316 113.2281 113.5713 113.8446 113.9807 114.0682 114.3805 114.5811 114.7751 115.0799 115.3526 115.4341 115.8817 116.0114 116.0628 116.3547 116.5476 116.7607 117.0712 117.1147 117.3689 117.4869 117.5883 117.6919 117.8886 118.0068 118.3565 118.7138 118.9588 119.1704 119.3491 119.5686 119.8415 120.1139 120.5673 120.9305 121.1559 121.4855 121.7064 121.9563 122.1341 122.4743 122.4997 123.2272 123.7090 123.9587 124.3033 125.0987 125.4046 125.8158 126.0703 126.2816 126.4627 127.1535 127.7565 128.1256 128.6345 128.9153 129.0960 129.4210 129.4991 129.6787 129.8288 130.1518 130.5917 130.7639 130.8373 130.9697 131.3896 131.6193 131.6543 132.3270 132.4637 132.6988 132.8624 133.1659 133.8204 134.1485 134.3638 134.7543 134.8944 135.1547 135.5162 135.5335 135.8947 136.6062 136.6695 137.5661 137.6919 138.4839 139.3389 139.9929 140.1538 140.4642 140.8765 141.6522 141.7269 142.1428 142.7540 143.3333 143.5160 143.7786 144.2964 144.6090 144.7634 144.8984 145.3778 145.6472 145.7979 146.3508 146.4515 146.8971 147.0847 147.2832 147.9550 148.2187 148.6186 149.0428 149.4416 149.7304 150.2434 150.5682 150.7352 151.0063 151.3277 151.7079 152.2588 152.4690 152.6234 152.8726 153.0749 153.2638 153.6213 153.8247 154.1856 154.6609 155.6968 156.7739 158.0697 158.2074 158.3320 159.3174 159.5903 160.2732 161.1412 161.8939 162.4287 162.6538 162.9030 163.5759 163.9892 164.1369 166.3815 166.5910 167.2437 168.1595 169.7362 169.8473 170.7731 171.1301 171.9201 173.8045 174.2985 175.4073 175.8594 176.3970 176.5325 177.0450 177.4085 178.4287 179.0599 181.2934 182.5005 183.8103 184.1430 184.5821 185.6980 186.1281 186.9581 187.0610 187.8300 187.9106 188.0408 188.1037 188.1403 188.2004 188.2777 188.3132 188.5326 188.6654 188.7842 188.9085 189.0647 189.1073 189.1392 189.2004 189.2364 189.3058 189.4595 189.5650 189.7772 189.8321 190.3330 191.0872 192.1044 192.3150 192.3265 192.6833 192.7070 193.0333 193.2777 193.5834 194.0966 194.4007 194.7313 195.1185 195.4579 195.5303 195.6396 195.6766 195.9902 196.3030 197.0611 198.0042 198.4243 198.5010 199.2072 200.0238 200.4335 200.6906 201.4758 201.8638 202.2556 202.9570 203.4497 203.7091 204.6397 204.9922 205.4942 205.5772 206.1871 206.5414 207.1167 207.4805 208.4577 209.4869 209.9660 210.2071 212.8014 221.9829 223.5789 223.8816 227.8001 227.8480 227.9653 228.1543 228.7126 229.5129 229.9505 230.2693 230.4426 231.1196 232.0713 232.2074 232.4549 233.5952 234.2926 234.8479 235.0874 235.4001 238.8580 239.8736 240.7048 240.8100 241.2139 241.6391 243.0002 243.8639 244.4034 244.5674 244.8228 246.0112 246.1946 246.4116 246.5513 247.3140 247.3300 247.4728 248.0609 248.1545 248.7870 249.1817 249.5536 249.8913 295.0793 298.2593 312.8281 611.5943 614.3114 624.5083 628.3378 629.4388 629.9050 631.2316 631.5249 632.5663 633.5327 633.7227 634.8685 636.3000 643.0986 648.0622 652.3002 654.4282 715.7122 898.7652 905.4561 1197.2689 1198.6748 1206.3356 1212.0798 1553.3714 1554.7029 1558.6612 1560.9525 1561.9869 1562.3968 1563.8461 1564.7563 -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 Cl F F F F F F F F O O O O N N 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 -0.063326 -0.180399 -0.185178 -0.200092 -0.207631 -0.203858 -0.163995 -0.164595 -0.158201 -0.316671 -0.254784 -0.512889 -0.465427 -0.167066 -0.149452 0.156334 0.191120 0.464816 0.051819 -0.122421 -0.182019 -0.225756 0.233138 -0.129933 0.434078 0.413785 0.313064 0.300784 -0.242392 -0.240846 -0.065104 0.577817 0.155034 0.130823 0.159039 0.139226 0.204061 0.197390 0.155143 0.154673 0.169891 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 Cl F F F F F F F F O O O O N N 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 17.0633 9.1804 9.1852 9.2001 9.2076 9.2039 9.1640 9.1646 9.1582 8.3167 8.2548 8.5129 8.4654 7.1671 7.1495 5.8437 5.8089 5.5352 5.9482 6.1224 6.1820 6.2258 5.7669 6.1299 5.5659 5.5862 5.6869 5.6992 6.2424 6.2408 6.0651 5.4222 0.8450 0.8692 0.8410 0.8608 0.7959 0.8026 0.8449 0.8453 0.8301 17.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0633 -0.1804 -0.1852 -0.2001 -0.2076 -0.2039 -0.1640 -0.1646 -0.1582 -0.3167 -0.2548 -0.5129 -0.4654 -0.1671 -0.1495 0.1563 0.1911 0.4648 0.0518 -0.1224 -0.1820 -0.2258 0.2331 -0.1299 0.4341 0.4138 0.3131 0.3008 -0.2424 -0.2408 -0.0651 0.5778 0.1550 0.1308 0.1590 0.1392 0.2041 0.1974 0.1551 0.1547 0.1699 1.2515 1.1248 1.1237 1.0823 1.0873 1.0943 1.1404 1.1421 1.1523 2.1000 2.1263 1.9922 2.0451 3.2550 3.2244 3.8297 3.8637 4.3472 4.0131 4.0350 4.0302 3.9949 4.0853 3.5483 4.3002 4.0630 3.9283 3.9510 3.9557 3.9542 3.8080 4.6399 1.0028 1.0269 1.0278 0.9971 1.0374 1.0059 0.9999 0.9999 0.9835 1.2515 1.1248 1.1237 1.0823 1.0873 1.0943 1.1404 1.1421 1.1523 2.1000 2.1263 1.9922 2.0451 3.2550 3.2244 3.8297 3.8637 4.3472 4.0131 4.0350 4.0302 3.9949 4.0853 3.5483 4.3002 4.0630 3.9283 3.9510 3.9557 3.9542 3.8080 4.6399 1.0028 1.0269 1.0278 0.9971 1.0374 1.0059 0.9999 0.9999 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.0982 1.0926 1.0961 1.0562 1.0374 1.0535 1.1381 1.1301 1.1701 0.8706 1.1177 0.9907 1.1429 1.8750 1.8606 1.0417 1.2431 0.9161 1.0680 1.2017 0.9341 1.3580 1.4357 1.3771 1.3744 0.9594 1.4531 1.4760 0.9653 0.9524 0.9526 0.9711 0.9080 1.3266 1.3165 1.4581 1.4634 1.3821 0.9829 1.3749 0.9828 0.9663 0 18 1 17 2 17 3 22 4 26 5 27 6 31 7 31 8 31 9 15 9 17 10 22 10 31 11 24 12 25 13 16 13 24 13 36 14 24 14 25 14 37 15 18 15 19 16 20 16 21 17 22 18 20 19 21 19 32 20 33 21 34 22 35 23 25 23 26 23 27 26 28 27 29 28 30 28 38 29 30 29 39 30 40 -0.018794887 -2322.925895501678 -53.46758 49.58274 -3.88483 0.44234 -0.70998 -0.26764 -6.16952 6.53521 0.36569 3.91118 9.94142