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:-2.9656,.3378,.8676;-1.9954,-1.3575,-1.3678;-1.3415,.2387,-2.6546;-3.4256,.036,-2.1535;1.6767,1.9962,-.2189;2.4432,2.2726,1.8563;.638,-3.0513,-.4307;2.9934,1.371,-3.1704;-.3964,4.1453,.5122;-1.044,2.8007,.6612;.289,3.0902,1.3538;.1665,4.606,-.8102;-1.0239,5.2738,1.2968;-1.1802,1.8673,-.4609;1.5678,2.4256,1.0429;-1.9884,.8126,-.474;2.8598,1.2807,-.5629;-2.1833,-.0688,-1.6672;2.8006,-.1485,-.0825;2.9246,1.3406,-2.0247;1.7356,-.955,-.471;3.7774,-.6399,.7696;1.6643,-2.2534,-.0017;3.6934,-1.948,1.2293;2.6366,-2.7594,.8524;-.3529,-3.3884,.4472;-1.1334,-4.4854,.1006;-.6139,-2.6752,1.6104;-2.1816,-4.8656,.9229;-1.6657,-3.0735,2.426;-2.453,-4.1651,2.0919;-1.8598,2.7593,1.3742;.1973,3.2371,2.4234;.6197,3.8277,-1.4175;-.6294,5.0595,-1.4035;.9269,5.3708,-.6443;-1.8441,5.7192,.731;-1.4242,4.9357,2.2531;-.2925,6.0582,1.4987;-.6269,2.067,-1.3683;3.7522,1.7798,-.1723;.9663,-.5844,-1.1382;4.6024,-.0086,1.0742;4.4567,-2.3362,1.8906;2.5703,-3.7793,1.211;-.9203,-5.0317,-.81;-.0234,-1.8108,1.8856;-2.7873,-5.7194,.6473;-1.8691,-2.5137,3.33;-3.2709,-4.4665,2.7329; 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 3411.5262935399 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.574e-06 Time for diagonalization 0.389 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.362 sec Total time needed 0.760 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:-2.9656,.3378,.8676;-1.9954,-1.3575,-1.3678;-1.3415,.2387,-2.6546;-3.4256,.036,-2.1535;1.6767,1.9962,-.2189;2.4432,2.2726,1.8563;.638,-3.0513,-.4307;2.9934,1.371,-3.1704;-.3964,4.1453,.5122;-1.044,2.8007,.6612;.289,3.0902,1.3538;.1665,4.606,-.8102;-1.0239,5.2738,1.2968;-1.1802,1.8673,-.4609;1.5678,2.4256,1.0429;-1.9884,.8126,-.474;2.8598,1.2807,-.5629;-2.1833,-.0688,-1.6672;2.8006,-.1485,-.0825;2.9246,1.3406,-2.0247;1.7356,-.955,-.471;3.7774,-.6399,.7696;1.6643,-2.2534,-.0017;3.6934,-1.948,1.2293;2.6365,-2.7594,.8524;-.3529,-3.3884,.4472;-1.1334,-4.4854,.1006;-.6139,-2.6752,1.6104;-2.1816,-4.8656,.9229;-1.6657,-3.0735,2.426;-2.453,-4.1651,2.0919;-1.8598,2.7593,1.3742;.1973,3.2371,2.4234;.6197,3.8277,-1.4175;-.6294,5.0595,-1.4035;.9269,5.3708,-.6443;-1.8441,5.7192,.731;-1.4242,4.9357,2.2531;-.2925,6.0582,1.4987;-.6269,2.067,-1.3683;3.7522,1.7798,-.1723;.9663,-.5844,-1.1382;4.6024,-.0086,1.0742;4.4567,-2.3362,1.8906;2.5703,-3.7793,1.211;-.9203,-5.0317,-.81;-.0234,-1.8108,1.8856;-2.7873,-5.7194,.6473;-1.8691,-2.5137,3.33;-3.2709,-4.4665,2.7329; 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" 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:-2.9656,.3378,.8676;-1.9954,-1.3575,-1.3678;-1.3415,.2387,-2.6546;-3.4256,.036,-2.1535;1.6767,1.9962,-.2189;2.4432,2.2726,1.8563;.638,-3.0513,-.4307;2.9934,1.371,-3.1704;-.3964,4.1453,.5122;-1.044,2.8007,.6612;.289,3.0902,1.3538;.1665,4.606,-.8102;-1.0239,5.2738,1.2968;-1.1802,1.8673,-.4609;1.5678,2.4256,1.0429;-1.9884,.8126,-.474;2.8598,1.2807,-.5629;-2.1833,-.0688,-1.6672;2.8006,-.1485,-.0825;2.9246,1.3406,-2.0247;1.7356,-.955,-.471;3.7774,-.6399,.7696;1.6643,-2.2534,-.0017;3.6934,-1.948,1.2293;2.6366,-2.7594,.8524;-.3529,-3.3884,.4472;-1.1334,-4.4854,.1006;-.6139,-2.6752,1.6104;-2.1816,-4.8656,.9229;-1.6657,-3.0735,2.426;-2.453,-4.1651,2.0919;-1.8598,2.7593,1.3742;.1973,3.2371,2.4234;.6197,3.8277,-1.4175;-.6294,5.0595,-1.4035;.9269,5.3708,-.6443;-1.8441,5.7192,.731;-1.4242,4.9357,2.2531;-.2925,6.0582,1.4987;-.6269,2.067,-1.3683;3.7522,1.7798,-.1723;.9663,-.5844,-1.1382;4.6024,-.0086,1.0742;4.4567,-2.3362,1.8906;2.5703,-3.7793,1.211;-.9203,-5.0317,-.81;-.0234,-1.8108,1.8856;-2.7873,-5.7194,.6473;-1.8691,-2.5137,3.33;-3.2709,-4.4665,2.7329; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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 2934 GEPOL Volume 2994.9979 GEPOL Surface-area 1642.4781 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1928.18398564 3411.52629354 -5339.71027918 -9430.42988567 4090.71960649 -0.03453873 -3849.80170777 1921.61772213 2.00341705 116.000099593501 116.000099593501 232.000199187002 -157.114050058599 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 -2765.6398 -675.6379 -675.5063 -675.4957 -525.2998 -524.5827 -523.4016 -392.9702 -286.8474 -283.7930 -282.9193 -281.8429 -281.6334 -281.5615 -281.3005 -280.7079 -280.6983 -280.5711 -280.4975 -280.4713 -280.0654 -280.0312 -280.0158 -279.9976 -279.7893 -279.7804 -279.6979 -279.6542 -279.5548 -279.3626 -279.3445 -260.9070 -199.7473 -199.5038 -199.4969 -39.4170 -36.9175 -36.7969 -34.2581 -32.9681 -31.5953 -28.5126 -28.0384 -27.5296 -27.2303 -26.6121 -25.4211 -24.6459 -24.2232 -23.6783 -23.6107 -23.3962 -23.0808 -22.8738 -22.0262 -21.3559 -20.5949 -20.4508 -20.1147 -19.6658 -19.4566 -19.3858 -19.0738 -18.9945 -18.1906 -18.1012 -18.0078 -17.5394 -16.9386 -16.6514 -16.4771 -16.3094 -16.1100 -16.0074 -15.9329 -15.8413 -15.8098 -15.6196 -15.0783 -15.0031 -14.9340 -14.8806 -14.7349 -14.6038 -14.5112 -14.2933 -14.2555 -14.1189 -14.0170 -13.9314 -13.7711 -13.6076 -13.4020 -13.2332 -13.1191 -13.0564 -13.0367 -12.8900 -12.7972 -12.6403 -12.4227 -12.3705 -12.3434 -12.0456 -11.9248 -11.7725 -11.6225 -11.5175 -11.4014 -10.9516 -10.3022 -9.7303 -9.4824 -9.4144 -9.2757 -8.5944 0.8149 1.0759 1.4216 1.7062 2.0092 2.1342 2.4898 2.8994 2.9374 3.1783 3.5188 3.6607 4.0614 4.1051 4.2133 4.2484 4.5797 4.7461 4.8226 4.9301 4.9736 5.1669 5.2523 5.3480 5.4165 5.6591 5.7101 5.7863 5.8499 6.0515 6.1132 6.2556 6.2960 6.4000 6.4699 6.5757 6.5988 6.7006 6.8262 6.8965 6.9878 7.1833 7.3458 7.3646 7.5469 7.6347 7.7008 7.7618 7.8681 7.9923 8.0586 8.0667 8.1869 8.2390 8.3000 8.4632 8.5276 8.6336 8.7308 8.7606 8.9643 9.0160 9.1394 9.2167 9.3778 9.4519 9.5847 9.6932 9.7610 9.8628 9.9475 10.0168 10.1149 10.2718 10.4102 10.5135 10.6397 10.7069 10.8327 10.9077 11.1135 11.1400 11.2056 11.3168 11.3884 11.5915 11.6248 11.7119 11.7936 11.9120 11.9427 12.1165 12.2465 12.3064 12.4128 12.4887 12.6705 12.6836 12.7522 12.7805 12.9142 13.0162 13.1568 13.2028 13.2234 13.3625 13.5117 13.6057 13.7062 13.8146 13.8334 13.8864 13.9888 14.0912 14.2100 14.2307 14.3229 14.4016 14.5349 14.6711 14.8006 14.8356 14.8868 15.0014 15.0836 15.1914 15.3229 15.3669 15.4778 15.5429 15.6885 15.7590 15.8026 15.9024 15.9593 16.0412 16.0713 16.1554 16.2536 16.3292 16.4383 16.5467 16.6223 16.6505 16.8066 16.8907 17.0390 17.2319 17.3373 17.4571 17.5816 17.6957 17.7688 17.8849 17.9848 18.1339 18.2216 18.4804 18.5813 18.7086 18.8584 18.9212 19.1057 19.1618 19.4967 19.5483 19.6808 19.8707 20.0086 20.1149 20.2547 20.4060 20.5024 20.6427 20.7581 20.8813 20.9472 21.1159 21.1592 21.1990 21.2800 21.4322 21.6253 21.7568 21.8272 21.9790 22.0875 22.2097 22.2759 22.3532 22.5284 22.7305 22.9254 23.0800 23.0856 23.2760 23.4707 23.5693 23.6499 23.7297 23.9550 24.0255 24.1711 24.3234 24.3961 24.5354 24.6295 24.7806 24.8569 24.9441 25.1036 25.1607 25.3051 25.4324 25.6137 25.7432 25.8983 26.0681 26.1881 26.3105 26.4043 26.5676 26.7143 26.8839 26.9827 27.1167 27.3289 27.3454 27.4003 27.6279 27.7271 27.8500 27.9093 28.1886 28.2462 28.3927 28.5497 28.5871 28.7358 28.7452 28.8863 29.0155 29.1224 29.3703 29.4165 29.5645 29.7529 29.8339 30.0114 30.1072 30.2368 30.4166 30.4580 30.7721 30.8592 30.9244 31.1149 31.2777 31.3726 31.5768 31.6017 31.8025 31.9411 32.0045 32.2234 32.2808 32.5734 32.6082 32.7490 32.7905 32.9148 33.0145 33.0703 33.2466 33.3668 33.3835 33.5555 33.6371 33.9093 34.1372 34.2037 34.2923 34.5061 34.6735 34.8137 34.8991 34.9716 35.1154 35.1393 35.3575 35.5605 35.5885 35.8813 36.0097 36.1616 36.2252 36.3643 36.4636 36.7168 36.7827 36.8999 36.9693 37.0318 37.2944 37.3229 37.5150 37.6470 37.7609 37.8746 37.9498 38.1251 38.2877 38.3624 38.3824 38.5514 38.6784 38.7855 38.9837 39.0039 39.1196 39.2394 39.3120 39.4944 39.5539 39.7753 39.8952 40.1178 40.2874 40.4828 40.5685 40.6848 40.8408 40.9859 41.0562 41.3363 41.4238 41.5876 41.6500 41.8128 41.8765 42.0746 42.2757 42.4966 42.5467 42.6533 42.8343 42.8990 42.9947 43.1752 43.3017 43.3958 43.4078 43.5203 43.7909 43.9065 44.0935 44.3024 44.3294 44.5257 44.6024 44.6954 44.8441 45.0373 45.3216 45.3642 45.5070 45.6347 45.7219 45.9684 46.2363 46.2973 46.3377 46.5153 46.8771 46.9296 47.0004 47.1683 47.2311 47.4207 47.5837 47.6292 47.8640 47.8879 48.2390 48.4121 48.4420 48.7060 48.8927 49.1070 49.3231 49.4181 49.7234 49.9590 49.9804 50.1651 50.3099 50.4753 50.6313 50.8220 51.0416 51.1061 51.2613 51.4062 51.4724 51.7554 51.9505 52.0766 52.1977 52.3913 52.4917 52.8900 52.9454 53.0572 53.1847 53.4097 53.5053 53.7275 53.9733 54.1023 54.2729 54.4464 54.6011 54.8327 54.9747 55.2944 55.3739 55.5048 55.7861 55.9776 56.1842 56.4215 56.4704 56.5608 56.8756 57.0622 57.2284 57.3865 57.5574 57.7101 57.8498 58.0509 58.2938 58.4806 58.6327 58.9743 59.0305 59.4592 59.4983 59.7442 59.8345 59.8980 60.0508 60.4238 60.5105 60.8194 60.9936 61.0805 61.1742 61.4164 61.7125 61.7897 61.9568 62.5849 62.8728 63.0213 63.1359 63.4141 63.6197 63.6444 63.9911 64.1424 64.3679 64.4556 64.8120 64.9024 64.9193 65.1705 65.3204 65.4244 65.6034 65.6566 65.9735 66.2569 66.3704 66.4373 66.6515 66.6906 66.9374 67.0993 67.1616 67.3541 67.5050 67.5931 67.7216 67.8486 68.0499 68.3169 68.3469 68.5442 68.7708 69.0047 69.3832 69.8187 69.9728 70.1128 70.4956 70.8497 70.9295 71.5000 71.5677 71.7804 71.9725 72.1974 72.3407 72.3747 72.6644 72.7726 72.9983 73.1709 73.2397 73.7052 73.9888 74.1457 74.5779 74.6741 74.7583 74.9567 75.2369 75.2732 75.3444 75.4619 75.6889 75.8919 76.2121 76.2582 76.3505 76.4741 76.8732 76.9566 76.9843 77.2147 77.4000 77.7076 77.8227 78.0291 78.1917 78.2883 78.4585 78.4915 78.6770 78.7767 78.8561 79.0430 79.1881 79.2366 79.2615 79.5224 79.6851 79.7619 79.9123 79.9942 80.0344 80.4992 80.5338 80.7093 80.7314 80.9406 80.9813 81.1588 81.3521 81.4936 81.5726 81.7896 82.0625 82.1525 82.2006 82.3873 82.5142 82.6380 82.7005 82.7886 82.8945 83.1335 83.2581 83.3812 83.5715 83.8485 84.0383 84.1367 84.2481 84.3716 84.4573 84.5434 84.6261 84.8698 84.8967 84.9792 85.0954 85.2513 85.4493 85.6287 85.6712 85.7611 85.8498 85.9456 86.0461 86.1545 86.3222 86.4222 86.5103 86.6316 86.6702 86.7663 86.7855 87.0258 87.1018 87.1771 87.5221 87.6624 87.7724 87.8589 87.9606 87.9968 88.2447 88.2867 88.3330 88.5441 88.7304 88.7605 88.8727 88.9820 89.1367 89.2467 89.3027 89.5136 89.6087 89.7597 89.8145 89.9576 90.0229 90.1947 90.2426 90.4329 90.5644 90.6186 90.8564 90.9055 90.9836 91.1424 91.2990 91.4445 91.5792 91.8301 91.8809 92.0721 92.1672 92.3765 92.5194 92.6013 92.6525 92.7039 92.9459 93.0872 93.1464 93.1961 93.3013 93.3799 93.4671 93.6368 93.6563 93.7192 93.9559 94.0399 94.1320 94.2410 94.4671 94.5067 94.7118 94.7404 94.8361 94.8968 95.0844 95.2788 95.3095 95.5421 95.5889 95.7227 95.8030 95.9463 96.0862 96.2472 96.3581 96.4890 96.5973 96.7768 96.8716 97.0049 97.2539 97.3110 97.5489 97.6249 97.7952 97.9212 98.0130 98.1851 98.3460 98.4987 98.6548 98.7906 98.8825 99.1659 99.2322 99.3922 99.4335 99.5661 99.6840 99.7474 99.9794 100.1635 100.4103 100.6961 100.8460 101.0149 101.2046 101.3660 101.5246 101.6595 101.8622 102.0651 102.2914 102.4031 102.6292 102.7149 103.0156 103.1747 103.5367 103.6074 103.7374 104.0991 104.2606 104.3958 104.6224 104.8551 104.8685 104.9902 105.1696 105.2670 105.5353 105.5608 105.5752 105.6595 105.9146 105.9593 106.1038 106.2118 106.5579 106.6508 106.7115 106.8260 106.9999 107.2373 107.3141 107.4426 107.5865 107.7154 107.8843 108.1767 108.4368 108.4827 108.8267 108.9023 109.0713 109.1417 109.3238 109.4115 109.6550 109.7309 109.7750 109.8939 110.1079 110.2324 110.3195 110.3966 110.4909 110.5154 110.5271 110.7320 110.9617 111.0488 111.2744 111.3632 111.6184 111.6925 111.9740 112.0614 112.3296 112.4776 112.6041 112.8118 112.9401 112.9810 113.2517 113.5954 113.6536 113.7602 114.0093 114.2102 114.3365 114.5898 114.7070 114.7368 114.8449 114.8890 115.3606 115.4600 115.5492 115.6556 115.8841 116.0480 116.1197 116.2831 116.4213 116.6357 116.8035 117.0267 117.2058 117.4070 117.4267 117.6252 117.6983 117.8684 117.9221 118.2118 118.2941 118.4206 118.4678 118.6092 118.6443 118.7014 118.7511 118.8615 119.0955 119.4344 119.5713 119.6476 119.7635 119.8924 120.1522 120.4410 120.6020 120.6445 120.7292 120.9632 121.1620 121.2711 121.4754 121.5678 121.7413 121.9822 122.4796 122.6888 122.9170 123.0975 123.2854 123.4741 123.5264 123.7821 124.1171 124.2400 124.4813 124.5630 125.1507 125.2482 125.7328 125.9477 126.3221 126.4390 126.5965 126.9968 127.1494 127.3529 127.5562 127.8810 128.0703 128.2572 128.8045 129.0868 129.2390 129.3714 129.5317 129.7261 129.9185 130.1021 130.2681 130.3601 130.5900 130.5951 130.9516 131.0746 131.3877 131.4656 131.7616 131.9545 132.3846 132.7649 132.8302 133.0608 133.1311 133.3330 133.4124 133.5609 133.6287 134.0331 134.2724 134.5035 134.8886 135.0016 135.4081 135.8650 136.0792 136.4114 136.4962 136.8763 137.2776 137.6211 137.6558 137.9237 138.2059 138.2981 138.5312 138.7390 138.9154 139.4031 139.6464 140.0797 140.5880 140.8607 141.0252 141.2357 141.3101 141.6995 141.8958 142.2312 142.5608 142.9070 143.6477 144.1661 144.3037 144.4302 144.6458 144.7133 144.8855 145.1421 145.2726 145.3622 145.6872 145.8447 145.9204 146.1859 146.4809 146.9208 147.1200 147.3695 147.5706 147.8065 147.8842 148.1158 148.3357 148.4363 148.7918 149.0533 149.7185 149.9773 150.1061 150.2421 150.5830 150.6584 150.9217 151.0715 151.4775 151.7504 151.8317 152.3416 152.5412 153.0270 153.4852 153.9019 154.7773 155.0048 155.0479 155.2992 155.4155 156.4087 156.5101 156.6466 157.0375 157.2199 157.3793 157.8028 158.3712 158.6059 159.2300 159.4694 159.5038 160.0264 160.5844 161.0297 161.3897 161.6586 161.9966 162.7436 163.3340 163.8588 164.9814 165.4998 166.3296 166.4888 167.9789 169.7156 170.3302 171.3351 172.1602 172.6081 173.0769 175.7373 175.9231 177.1992 178.3143 178.6966 181.7234 181.9270 184.5992 187.3359 187.4443 187.7353 187.8503 188.1862 188.4411 188.5472 188.7562 188.8516 188.8870 188.9410 189.1469 189.4248 190.1652 191.3552 192.3057 192.3934 192.9956 193.4676 194.2268 194.5870 195.2974 196.4142 196.6314 196.9868 198.7808 200.9553 202.8395 203.0683 204.0304 205.8554 206.5282 206.8969 207.1640 209.2886 209.4469 222.2941 223.8053 224.1152 227.0981 227.8897 228.5354 228.8206 229.3487 232.7632 233.4175 235.2253 238.8516 240.9372 241.4824 244.4521 245.9325 247.5207 249.9072 250.5283 252.1434 296.5411 298.5886 312.9013 616.4199 619.1062 622.1861 624.7997 625.3326 631.3314 631.5632 632.0780 632.5547 634.0151 634.3276 635.5131 636.7643 636.8558 637.0040 637.9586 639.1294 642.8450 643.7669 647.6135 650.5993 657.4396 658.4012 710.4095 877.8810 1198.8879 1213.0110 1215.9817 1558.5399 1561.5562 1564.0032 -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 -0.073411 -0.166602 -0.175270 -0.172842 -0.271889 -0.435077 -0.325065 -0.082145 0.084884 0.010507 -0.104144 -0.268249 -0.256604 -0.136873 0.417353 -0.078353 0.362686 0.525152 0.015021 -0.227733 -0.198189 -0.155654 0.172726 -0.134268 -0.144140 0.289434 -0.238383 -0.186193 -0.124159 -0.177218 -0.180218 0.099557 0.103394 0.093023 0.104608 0.103376 0.097656 0.090551 0.097925 0.137949 0.142870 0.141876 0.146116 0.160751 0.157465 0.143174 0.145414 0.155737 0.156462 0.157014 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 17.0734 9.1666 9.1753 9.1728 8.2719 8.4351 8.3251 7.0821 5.9151 5.9895 6.1041 6.2682 6.2566 6.1369 5.5826 6.0784 5.6373 5.4748 5.9850 6.2277 6.1982 6.1557 5.8273 6.1343 6.1441 5.7106 6.2384 6.1862 6.1242 6.1772 6.1802 0.9004 0.8966 0.9070 0.8954 0.8966 0.9023 0.9094 0.9021 0.8621 0.8571 0.8581 0.8539 0.8392 0.8425 0.8568 0.8546 0.8443 0.8435 0.8430 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 -0.0734 -0.1666 -0.1753 -0.1728 -0.2719 -0.4351 -0.3251 -0.0821 0.0849 0.0105 -0.1041 -0.2682 -0.2566 -0.1369 0.4174 -0.0784 0.3627 0.5252 0.0150 -0.2277 -0.1982 -0.1557 0.1727 -0.1343 -0.1441 0.2894 -0.2384 -0.1862 -0.1242 -0.1772 -0.1802 0.0996 0.1034 0.0930 0.1046 0.1034 0.0977 0.0906 0.0979 0.1379 0.1429 0.1419 0.1461 0.1608 0.1575 0.1432 0.1454 0.1557 0.1565 0.1570 1.2590 1.1225 1.1246 1.1291 2.1279 2.0785 2.0500 3.1054 3.8211 3.7665 3.8939 3.9059 3.9042 3.8411 4.1396 3.9545 3.7926 4.4498 3.5808 4.0617 4.0197 3.9362 3.8737 3.8947 3.9590 3.5937 3.9952 3.8297 3.9020 3.9041 3.8933 1.0266 1.0245 1.0094 0.9990 1.0008 1.0017 1.0054 1.0021 1.0220 1.0151 1.0214 1.0042 0.9894 0.9955 1.0097 1.0082 0.9891 0.9919 0.9898 1.2590 1.1225 1.1246 1.1291 2.1279 2.0785 2.0500 3.1054 3.8211 3.7665 3.8939 3.9059 3.9042 3.8411 4.1396 3.9545 3.7926 4.4498 3.5808 4.0617 4.0197 3.9362 3.8737 3.8947 3.9590 3.5937 3.9952 3.8297 3.9020 3.9041 3.8933 1.0266 1.0245 1.0094 0.9990 1.0008 1.0017 1.0054 1.0021 1.0220 1.0151 1.0214 1.0042 0.9894 0.9955 1.0097 1.0082 0.9891 0.9919 0.9898 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1281 1.1161 1.1020 1.1393 1.1272 0.8857 1.9071 0.9049 0.9438 3.0487 0.9290 0.9142 0.9522 0.9390 0.8495 0.9861 1.0013 1.0335 1.0119 0.9878 0.9879 0.9888 0.9920 0.9841 0.9916 1.8091 0.9537 1.0143 0.8988 0.9433 0.9820 1.3265 1.3476 1.4718 0.9592 1.4245 0.9876 1.3919 1.4189 0.9776 0.9744 1.3555 1.3006 1.4551 0.9883 1.3930 0.9890 1.3935 0.9817 1.4247 0.9849 0.9836 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 -0.030628782 -1928.214614422862 13.27367 -13.21237 0.06130 14.25941 -12.82099 1.43841 17.54671 -15.57369 1.97302 2.44246 6.20824