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 41 42 43 44 45 46 47 48 49 Cl F F F O O O N C C 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 1 2 2 2 3 3 3 4 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 6 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:3.8877,-3.7748,1.2901;5.555,-4.8968,-.9756;3.9463,-4.9578,-2.4067;3.8298,-6.1192,-.5977;-1.458,-1.0591,-.7756;-.238,-.7104,1.0707;-2.5628,3.6318,2.0073;-4.5716,-2.1127,-1.1594;2.0737,-.4098,-1.0279;2.1365,-1.7667,-.3842;.8354,-1.2781,-.9926;2.1957,.7964,-.1283;2.6937,-.1924,-2.388;2.8168,-2.8978,-1.0186;-.3023,-.9821,-.0968;3.5684,-3.8018,-.4016;-2.6483,-.7256,-.0636;4.2286,-4.9518,-1.1018;-2.9238,.7559,-.1408;-3.717,-1.509,-.6866;-2.633,1.5548,.9523;-3.4184,1.3189,-1.313;-2.8508,2.9274,.8837;-3.6307,2.6836,-1.3687;-3.354,3.4972,-.2786;-2.5452,5.0011,1.955;-3.5727,5.7065,2.5593;-1.4924,5.6624,1.3388;-3.541,7.0938,2.5505;-1.4746,7.0483,1.3305;-2.4975,7.7669,1.9337;2.1609,-1.7519,.6992;.5514,-1.7134,-1.9441;3.2447,1.0856,-.0501;1.6486,1.6436,-.5453;1.8245,.6195,.8774;2.2711,.6992,-2.8531;3.7705,-.0428,-2.2979;2.53,-1.0207,-3.076;2.6892,-3.0182,-2.0869;-2.5687,-1.0384,.9818;-2.2321,1.1259,1.8617;-3.6523,.6975,-2.1678;-4.0276,3.1293,-2.2709;-3.5396,4.5608,-.3416;-4.3829,5.1711,3.0366;-.6943,5.0953,.8769;-4.3393,7.6485,3.0254;-.6542,7.5683,.8541;-2.4777,8.8482,1.927; 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 1730 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 232 Dim 1238 ENuc 3026.5227919920 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 6.873e-06 Time for diagonalization 0.437 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.476 sec Total time needed 0.928 sec 17 9 9 9 8 8 8 7 6 6 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 1 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:3.8877,-3.7748,1.2901;5.555,-4.8968,-.9756;3.9463,-4.9578,-2.4067;3.8298,-6.1192,-.5977;-1.458,-1.0591,-.7756;-.238,-.7104,1.0707;-2.5628,3.6318,2.0073;-4.5716,-2.1127,-1.1594;2.0737,-.4098,-1.0279;2.1365,-1.7667,-.3842;.8354,-1.2781,-.9926;2.1957,.7964,-.1283;2.6937,-.1924,-2.388;2.8168,-2.8978,-1.0186;-.3023,-.9821,-.0968;3.5684,-3.8018,-.4016;-2.6483,-.7256,-.0636;4.2286,-4.9518,-1.1018;-2.9238,.7559,-.1408;-3.717,-1.509,-.6866;-2.633,1.5548,.9523;-3.4184,1.3189,-1.313;-2.8508,2.9274,.8837;-3.6307,2.6836,-1.3687;-3.354,3.4972,-.2786;-2.5452,5.0011,1.955;-3.5727,5.7065,2.5593;-1.4924,5.6624,1.3388;-3.541,7.0938,2.5505;-1.4746,7.0483,1.3305;-2.4975,7.7669,1.9337;2.1609,-1.7519,.6992;.5514,-1.7134,-1.9441;3.2447,1.0856,-.0501;1.6486,1.6436,-.5453;1.8245,.6195,.8774;2.2711,.6992,-2.8531;3.7705,-.0428,-2.2979;2.53,-1.0207,-3.076;2.6892,-3.0182,-2.0869;-2.5687,-1.0384,.9818;-2.2321,1.1259,1.8617;-3.6523,.6975,-2.1678;-4.0276,3.1293,-2.2709;-3.5396,4.5608,-.3416;-4.3829,5.1711,3.0366;-.6943,5.0953,.8769;-4.3393,7.6485,3.0254;-.6542,7.5683,.8541;-2.4777,8.8482,1.927; 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 4 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:3.8877,-3.7748,1.2901;5.555,-4.8968,-.9756;3.9463,-4.9578,-2.4067;3.8298,-6.1192,-.5977;-1.458,-1.0591,-.7756;-.238,-.7104,1.0707;-2.5628,3.6318,2.0073;-4.5716,-2.1127,-1.1594;2.0737,-.4098,-1.0279;2.1365,-1.7667,-.3842;.8354,-1.2781,-.9926;2.1957,.7964,-.1283;2.6937,-.1924,-2.388;2.8168,-2.8978,-1.0186;-.3023,-.9821,-.0968;3.5684,-3.8018,-.4016;-2.6483,-.7256,-.0636;4.2286,-4.9518,-1.1018;-2.9238,.7559,-.1408;-3.717,-1.509,-.6866;-2.633,1.5548,.9523;-3.4184,1.3189,-1.313;-2.8508,2.9274,.8837;-3.6307,2.6836,-1.3687;-3.354,3.4972,-.2786;-2.5452,5.0011,1.955;-3.5727,5.7065,2.5593;-1.4924,5.6624,1.3388;-3.541,7.0938,2.5505;-1.4746,7.0483,1.3305;-2.4975,7.7669,1.9337;2.1609,-1.7519,.6992;.5514,-1.7134,-1.9441;3.2447,1.0856,-.0501;1.6486,1.6436,-.5453;1.8245,.6195,.8774;2.2711,.6992,-2.8531;3.7705,-.0428,-2.2979;2.53,-1.0207,-3.076;2.6892,-3.0182,-2.0869;-2.5687,-1.0384,.9818;-2.2321,1.1259,1.8617;-3.6523,.6975,-2.1678;-4.0276,3.1293,-2.2709;-3.5396,4.5608,-.3416;-4.3829,5.1711,3.0366;-.6943,5.0953,.8769;-4.3393,7.6485,3.0254;-.6542,7.5683,.8541;-2.4777,8.8482,1.927; -1928.16613467 3026.52279199 -4954.68892666 -8659.73852868 3705.04960202 -3849.84811820 1921.68198353 2.00337421 116.000031499558 116.000031499558 232.000062999115 -157.120353556813 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 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.7317 -675.6507 -675.4667 -675.4634 -525.4215 -524.8131 -523.5484 -392.7922 -286.8732 -283.8998 -283.0495 -282.0826 -281.9817 -281.7488 -281.1672 -281.0063 -280.9933 -280.8481 -280.8334 -280.7289 -280.2735 -280.2233 -280.2067 -280.1913 -280.1607 -280.1599 -280.1259 -280.1035 -280.0791 -280.0238 -279.7757 -260.9992 -199.8421 -199.5946 -199.5873 -39.4204 -36.9211 -36.7964 -34.3382 -33.2472 -31.7668 -28.3975 -28.2883 -27.7749 -27.4178 -26.9910 -25.5950 -24.8559 -24.5263 -24.0674 -24.0052 -23.6528 -23.3657 -23.0335 -22.5344 -21.5686 -20.9098 -20.4767 -20.2278 -20.1144 -19.5451 -19.4409 -19.3656 -18.9537 -18.6529 -18.3875 -18.2599 -17.6315 -17.2416 -17.2162 -16.6667 -16.4694 -16.3540 -16.2258 -16.1828 -15.9821 -15.9725 -15.7913 -15.4853 -15.3460 -15.1801 -14.9941 -14.9235 -14.7075 -14.6935 -14.6617 -14.5106 -14.2542 -14.2203 -14.1401 -14.1143 -13.8672 -13.6485 -13.5366 -13.3634 -13.2622 -13.2257 -13.1863 -13.0081 -12.8823 -12.8251 -12.5713 -12.4791 -12.2792 -12.2658 -11.9244 -11.7744 -11.6324 -11.5491 -11.0193 -10.8084 -9.9427 -9.7551 -9.6173 -9.5329 -8.8847 0.7534 0.8836 1.2450 1.4087 1.6520 1.8950 2.5472 2.6179 2.8193 2.9578 3.2743 3.4719 3.4845 3.6835 3.8179 4.1495 4.2372 4.2763 4.4241 4.5865 4.6071 4.7476 4.8048 4.9033 5.0514 5.1334 5.3078 5.3440 5.6129 5.6441 5.7058 5.8124 5.8434 5.9766 6.0425 6.3126 6.4130 6.5165 6.5299 6.6977 6.8349 6.8830 7.0197 7.1439 7.2379 7.3135 7.3865 7.5243 7.6359 7.7100 7.7183 7.8792 7.9381 7.9744 8.0637 8.1457 8.2168 8.3311 8.4593 8.5012 8.5451 8.7086 8.7472 8.9859 9.0786 9.1912 9.2673 9.3275 9.4048 9.4692 9.5683 9.6866 9.7694 9.7992 9.8730 9.9319 10.1947 10.3367 10.4420 10.6033 10.7583 10.8190 10.9426 11.0013 11.0756 11.2097 11.2521 11.4027 11.4181 11.5144 11.6012 11.6751 11.7000 11.8396 11.9112 11.9781 12.0320 12.1068 12.1581 12.2994 12.3824 12.5117 12.5950 12.6607 12.6841 12.9140 12.9770 13.0889 13.1654 13.2481 13.2915 13.3550 13.4468 13.5355 13.6030 13.6529 13.7714 13.8373 13.9038 13.9984 14.0355 14.2383 14.3214 14.3512 14.5249 14.6319 14.7893 14.9203 14.9914 15.0591 15.1111 15.2679 15.3711 15.4605 15.5711 15.6700 15.7248 15.7537 15.8657 15.9600 16.0989 16.1256 16.1919 16.2969 16.4224 16.5592 16.5957 16.7176 16.8753 17.0220 17.0914 17.1734 17.3369 17.3941 17.4532 17.5465 17.6763 17.7716 17.9236 18.1553 18.2480 18.4162 18.6010 18.7800 18.8298 18.9793 19.1475 19.2018 19.3473 19.5018 19.7618 19.8125 19.9116 20.0912 20.1758 20.3457 20.4453 20.5519 20.6416 20.6877 20.8693 20.9121 20.9881 21.1341 21.2069 21.3258 21.4665 21.5125 21.6886 21.9035 21.9635 21.9900 22.0550 22.5253 22.5376 22.6526 22.7804 22.8566 22.9705 23.1325 23.1726 23.2437 23.3199 23.4732 23.5880 23.8609 23.8843 23.9839 24.0983 24.1923 24.3001 24.4016 24.4983 24.6612 24.7075 24.8152 24.9339 25.1775 25.3131 25.5662 25.5950 25.8688 26.1119 26.1800 26.2359 26.5351 26.6190 26.6417 26.9102 26.9821 27.0692 27.2221 27.2882 27.4038 27.4816 27.5086 27.7920 27.9564 28.0365 28.1755 28.3151 28.3773 28.5286 28.6293 28.7129 28.8796 28.9387 29.0928 29.1436 29.3234 29.4508 29.6266 29.7477 29.8457 29.9606 30.1472 30.1640 30.3575 30.4206 30.5574 30.7042 31.0221 31.2273 31.3160 31.4308 31.4932 31.5946 31.7918 31.9273 32.0273 32.1381 32.3349 32.4095 32.6106 32.7535 32.7864 32.9326 33.1247 33.1820 33.2774 33.3900 33.4544 33.6963 33.7666 34.0748 34.2077 34.3868 34.5013 34.6113 34.7263 34.9248 35.0747 35.1683 35.2331 35.4717 35.6495 35.7264 35.8333 35.9437 36.0643 36.1314 36.2813 36.3872 36.4798 36.6363 36.7171 36.9384 37.0360 37.1189 37.3567 37.4080 37.6436 37.7102 37.8925 37.9308 38.0438 38.0793 38.2509 38.4017 38.5193 38.6200 38.7286 38.7927 38.9249 38.9634 39.1276 39.2103 39.5270 39.6415 39.7899 39.8541 40.0788 40.1343 40.4775 40.5708 40.6913 40.8262 40.9759 41.1988 41.3577 41.4106 41.4436 41.7426 41.7951 41.8907 42.0728 42.2478 42.4374 42.5011 42.5432 42.6602 42.9439 43.0540 43.2891 43.4991 43.5487 43.5849 43.6962 43.8358 43.9266 44.0802 44.2260 44.2613 44.4457 44.5077 44.6740 44.8259 45.0026 45.0811 45.3638 45.4472 45.5435 45.7614 46.0988 46.1778 46.2708 46.4527 46.6351 46.7752 46.9226 47.1749 47.3103 47.4454 47.5243 47.6789 47.7688 47.8794 48.0003 48.1724 48.3917 48.5877 48.6253 48.8783 48.9703 49.2118 49.3464 49.5704 49.9467 50.0536 50.2411 50.4068 50.4346 50.5230 50.7792 51.0883 51.1698 51.2554 51.4080 51.6617 52.0003 52.1980 52.2422 52.3519 52.4582 52.6522 52.8479 52.9062 52.9885 53.0873 53.2936 53.8200 54.0454 54.1348 54.4068 54.7479 54.8680 55.1580 55.3411 55.4342 55.5442 55.7242 55.7408 55.9117 56.0435 56.3170 56.6642 56.7150 56.8773 57.0490 57.2269 57.4527 57.8238 57.9473 58.0818 58.4455 58.7215 58.8838 59.1575 59.3391 59.4531 59.4696 59.6245 59.6688 60.1028 60.1672 60.2841 60.4649 60.5585 60.5948 61.0382 61.2101 61.2861 61.4925 61.8508 62.2067 62.4325 62.7931 63.0157 63.1407 63.3697 63.5995 63.6762 63.7606 64.0281 64.2911 64.4391 64.5298 64.7766 64.9009 65.0165 65.1522 65.2528 65.3351 65.8123 65.9583 66.0349 66.1148 66.3501 66.4816 66.6537 66.8427 66.9418 67.0774 67.3162 67.4097 67.4807 68.0104 68.2366 68.4749 68.6291 68.7184 68.8715 69.0154 69.1038 69.5193 69.8349 70.3927 70.5750 70.7575 70.9975 71.0794 71.6952 71.7582 71.8463 72.0226 72.3474 72.5752 72.6745 72.8377 72.9874 73.1734 73.3402 73.6038 73.7617 74.0107 74.2247 74.3606 74.4036 74.5198 74.5913 74.8965 75.0394 75.1719 75.3965 75.6582 75.9670 76.2532 76.3907 76.7719 76.7860 76.8957 77.1134 77.1918 77.2494 77.5076 77.6905 77.8744 77.9219 78.0214 78.2229 78.4821 78.5795 78.6686 78.7346 78.8565 78.9039 78.9654 79.0639 79.1002 79.2676 79.3966 79.4268 79.6056 79.7660 79.9367 80.2035 80.3946 80.5776 80.7420 80.7804 81.0058 81.0329 81.1965 81.3386 81.4569 81.6183 81.7496 81.8181 81.8776 82.1876 82.2865 82.4403 82.5775 82.7875 82.8202 82.9664 83.1267 83.3862 83.5050 83.6448 83.7887 83.8993 83.9562 84.0295 84.3021 84.4684 84.6012 84.6602 84.8320 84.9215 85.0304 85.0824 85.1413 85.2499 85.3346 85.3771 85.4719 85.5377 85.5831 85.8357 85.8837 85.9486 86.1101 86.3348 86.4336 86.6139 86.7972 86.8980 86.9784 87.2827 87.3974 87.4975 87.6899 87.7196 87.7488 87.8956 88.0924 88.1701 88.3570 88.3755 88.4640 88.5865 88.7622 88.8047 88.8735 88.9516 89.1316 89.2885 89.3658 89.3868 89.5150 89.6422 89.7847 89.8390 90.0018 90.0958 90.3458 90.4506 90.5728 90.6536 90.8371 91.0804 91.1647 91.2718 91.4367 91.5950 91.6735 91.9262 92.0204 92.2277 92.3114 92.3934 92.4752 92.5192 92.5913 92.6770 92.8951 92.9712 93.1712 93.2716 93.3008 93.3416 93.4454 93.5267 93.6797 93.8601 94.0494 94.1224 94.1464 94.3197 94.3961 94.5361 94.5462 94.7788 94.8374 94.9862 95.1342 95.3183 95.3823 95.4766 95.8083 95.9253 95.9649 96.1514 96.2697 96.5020 96.6057 96.6411 96.8720 96.9395 97.0631 97.1733 97.4357 97.5149 97.9154 97.9324 97.9728 98.0999 98.2994 98.3360 98.4415 98.5952 98.7016 98.9048 99.1572 99.3277 99.5513 99.6190 99.7843 100.0595 100.0883 100.3872 100.4363 100.6853 100.9841 101.0847 101.3115 101.4210 101.4791 101.5801 101.7775 102.3805 102.4855 102.5685 102.7323 103.0333 103.2163 103.5767 103.8419 104.2072 104.3372 104.3992 104.5173 104.7229 104.8795 104.9286 105.0419 105.1118 105.1622 105.1950 105.3372 105.4880 105.5293 105.6520 106.0280 106.0787 106.1192 106.2682 106.3760 106.5747 106.6768 106.8877 106.9974 107.1372 107.2092 107.3761 107.5278 107.7210 107.7633 107.9307 108.0939 108.2927 108.3483 108.5137 108.7537 108.9832 109.1603 109.2037 109.4094 109.6380 109.7095 109.7504 109.9820 110.2976 110.3298 110.4184 110.5534 110.5857 110.7748 110.8510 110.9263 111.0660 111.2917 111.4036 111.5102 111.5628 111.7209 111.7905 112.0063 112.2843 112.4715 112.5802 112.7046 112.7340 112.9778 113.2082 113.2616 113.4475 113.7897 114.0574 114.1389 114.2231 114.2476 114.5208 114.7313 114.8274 115.1883 115.2968 115.3461 115.5120 115.6186 115.7810 116.0929 116.1158 116.2336 116.2857 116.3840 116.6058 116.8746 116.8879 117.1854 117.3541 117.4744 117.6034 117.7673 117.8763 118.0034 118.0620 118.1960 118.3296 118.5034 118.6539 118.7075 118.8214 118.9278 119.1078 119.6185 119.6608 119.7293 119.8716 120.1061 120.1806 120.2659 120.5985 120.6223 120.8765 121.2703 121.4567 121.5570 121.8237 122.0898 122.2416 122.2969 122.8417 123.0111 123.1693 123.4240 123.5199 123.7684 124.0743 124.3154 124.6161 124.8537 125.2318 125.4921 125.7481 126.2233 126.4245 126.5035 126.8278 126.9906 127.2730 127.6629 127.9127 128.0791 128.1512 128.2819 128.6450 128.9377 128.9931 129.2616 129.3866 129.5523 129.6020 129.9153 130.0757 130.1167 130.4565 130.5708 130.9473 131.1397 131.2496 131.3927 131.5716 131.9650 132.0965 132.1695 132.2772 132.4651 132.8312 132.9706 133.1331 133.8761 134.0783 134.4215 134.5917 134.8687 135.0289 135.2620 135.6135 135.8815 136.1404 136.6697 136.7980 137.0051 137.4541 137.5734 137.8304 138.1057 138.1817 138.2064 138.7177 138.8647 139.0494 139.2445 139.5460 139.8929 140.6531 140.7374 141.0058 141.3967 141.7297 141.8683 142.3134 142.8036 142.9918 143.7776 143.8192 143.9594 144.0253 144.3408 144.4776 144.6612 144.8534 144.9785 145.1215 145.5051 145.6537 145.9556 146.0103 146.1525 146.6202 146.9552 147.1856 147.2383 147.5395 147.5604 147.8944 147.9886 148.1221 148.5551 148.6962 149.1497 149.3873 149.6960 150.0453 150.0720 150.3062 150.7273 151.2800 151.2858 151.6035 151.9294 152.2503 152.2915 152.6678 153.1801 153.4828 154.2205 154.4341 154.6077 155.3875 155.6092 156.3159 156.7476 156.8660 156.9691 157.2910 157.4123 157.8625 158.4310 158.9000 159.1553 159.2436 159.3135 159.7045 160.3504 160.9983 161.5121 161.6457 161.7698 163.0690 163.7328 164.2816 164.7613 165.1803 166.4555 168.0405 168.2583 170.0293 171.5431 172.3849 172.7100 173.4737 174.7828 175.6539 177.2426 178.5841 179.2265 182.0522 182.2615 184.3996 185.6299 186.5313 187.3272 187.8850 188.3692 188.5562 188.7931 188.8453 188.8854 188.9305 189.0930 189.1181 189.4358 189.9871 190.8394 192.0610 192.3477 192.3897 192.9979 193.4525 194.4581 194.9877 196.1400 196.6215 196.6696 198.7056 200.6590 202.9822 203.0922 203.8506 204.7551 206.4319 206.8422 206.9324 209.2592 209.4883 221.7859 223.2122 223.4512 226.8224 227.7472 228.4696 228.5417 229.1943 232.4792 233.1914 234.9971 238.8304 240.9741 241.5446 244.2439 245.6190 246.9028 247.3869 249.8352 251.2985 294.8097 297.6954 312.3126 615.5439 619.0497 620.3436 625.4136 625.4771 629.2309 630.9823 631.5954 632.8961 633.7356 634.0457 635.1727 636.3661 636.6774 637.0433 637.4494 639.9053 641.9378 642.6579 647.0197 650.0957 657.1805 658.0729 708.8371 876.6751 1200.2112 1212.6012 1215.5640 1557.2563 1559.0162 1560.7998 -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 46 47 48 49 Cl F F F O O O N C C 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 -0.047423 -0.159863 -0.170309 -0.158254 -0.256090 -0.381744 -0.291201 -0.001335 0.059386 0.036089 -0.096380 -0.250748 -0.242138 -0.152496 0.365645 -0.078045 0.310296 0.506626 0.000188 -0.257098 -0.163124 -0.165681 0.228197 -0.132855 -0.153820 0.189912 -0.153711 -0.145660 -0.118757 -0.124351 -0.117521 0.090864 0.084516 0.092464 0.088850 0.105041 0.095588 0.101195 0.074681 0.116013 0.123396 0.120198 0.121168 0.130252 0.131104 0.127942 0.131349 0.129363 0.128759 0.129520 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 Cl F F F O O O N C C 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 17.0474 9.1599 9.1703 9.1583 8.2561 8.3817 8.2912 7.0013 5.9406 5.9639 6.0964 6.2507 6.2421 6.1525 5.6344 6.0780 5.6897 5.4934 5.9998 6.2571 6.1631 6.1657 5.7718 6.1329 6.1538 5.8101 6.1537 6.1457 6.1188 6.1244 6.1175 0.9091 0.9155 0.9075 0.9111 0.8950 0.9044 0.8988 0.9253 0.8840 0.8766 0.8798 0.8788 0.8697 0.8689 0.8721 0.8687 0.8706 0.8712 0.8705 17.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 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 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 -0.0474 -0.1599 -0.1703 -0.1583 -0.2561 -0.3817 -0.2912 -0.0013 0.0594 0.0361 -0.0964 -0.2507 -0.2421 -0.1525 0.3656 -0.0780 0.3103 0.5066 0.0002 -0.2571 -0.1631 -0.1657 0.2282 -0.1329 -0.1538 0.1899 -0.1537 -0.1457 -0.1188 -0.1244 -0.1175 0.0909 0.0845 0.0925 0.0889 0.1050 0.0956 0.1012 0.0747 0.1160 0.1234 0.1202 0.1212 0.1303 0.1311 0.1279 0.1313 0.1294 0.1288 0.1295 1.2878 1.1451 1.1324 1.1488 2.1361 2.1200 2.1133 3.1157 3.7784 3.8018 3.8838 3.9165 3.9089 3.8881 4.2301 4.0693 3.8267 4.4813 3.6956 4.0247 4.0318 4.0360 3.8950 3.9902 3.9284 3.8500 4.0147 3.9815 3.9424 3.9454 3.9388 1.0510 1.0359 1.0015 1.0016 1.0204 1.0038 1.0022 1.0111 1.0290 1.0185 1.0344 1.0164 1.0015 1.0094 1.0098 1.0041 0.9992 0.9998 0.9994 1.2878 1.1451 1.1324 1.1488 2.1361 2.1200 2.1133 3.1157 3.7784 3.8018 3.8838 3.9165 3.9089 3.8881 4.2301 4.0693 3.8267 4.4813 3.6956 4.0247 4.0318 4.0360 3.8950 3.9902 3.9284 3.8500 4.0147 3.9815 3.9424 3.9454 3.9388 1.0510 1.0359 1.0015 1.0016 1.0204 1.0038 1.0022 1.0111 1.0290 1.0185 1.0344 1.0164 1.0015 1.0094 1.0098 1.0041 0.9992 0.9998 0.9994 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.1761 1.1441 1.1181 1.1474 1.1502 0.8605 1.9289 1.0316 0.8977 3.0573 0.8978 0.8730 0.9646 0.9592 0.9094 1.0159 0.9876 1.0451 1.0155 0.9884 0.9911 0.9827 0.9885 0.9928 0.9862 1.8495 0.9401 1.0100 0.9312 0.9163 1.0027 1.4103 1.3688 1.4217 0.9604 1.4873 0.9652 1.3573 1.4204 0.9699 0.9595 1.4334 1.3990 1.4217 0.9734 1.4288 0.9713 1.4318 0.9720 1.4254 0.9719 0.9747 0 15 1 17 2 17 3 17 4 14 4 16 5 14 6 22 6 25 7 19 8 9 8 10 8 11 8 12 9 10 9 13 9 31 10 14 10 32 11 33 11 34 11 35 12 36 12 37 12 38 13 15 13 39 15 17 16 18 16 19 16 40 18 20 18 21 20 22 20 41 21 23 21 42 22 24 23 24 23 43 24 44 25 26 25 27 26 28 26 45 27 29 27 46 28 30 28 47 29 30 29 48 30 49 -0.023966392 -1928.190101060331 -25.35821 25.74692 0.38871 56.68448 -54.09010 2.59438 -1.67844 1.29577 -0.38267 2.65110 6.73856