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:-3.0228,.9805,-1.0976;-2.6855,1.8582,-3.9867;-2.9635,3.9578,-3.5903;-4.5392,2.5555,-3.1615;1.0312,.6562,.2856;.5019,1.9736,-1.4378;2.4271,-3.4902,2.9798;.3881,-1.5802,-2.1632;-.3567,3.924,.895;-1.5798,3.2807,.346;-.4029,2.4083,.745;.5315,4.7556,.0053;-.4135,4.4246,2.3178;-2.005,3.4556,-1.0584;.3938,1.7043,-.2694;-2.6795,2.5431,-1.7424;1.8598,-.1233,-.5633;-3.2142,2.7345,-3.1269;2.7178,-1.0139,.2989;1.022,-.9262,-1.4634;2.1243,-1.8675,1.2227;4.0974,-.9625,.1656;2.9312,-2.6732,2.0128;4.8909,-1.7731,.9662;4.3153,-2.6314,1.8865;1.2542,-4.1691,2.7807;.9731,-4.8198,1.5857;.3771,-4.2418,3.8529;-.2058,-5.5425,1.4721;-.7924,-4.9781,3.728;-1.0917,-5.6266,2.5381;-2.4188,3.1809,1.0303;-.5256,1.8561,1.6689;1.5575,4.7451,.3773;.5535,4.4315,-1.0326;.1903,5.7924,.0166;-.8049,5.4431,2.3476;-1.0548,3.8041,2.9449;.5815,4.4368,2.766;-1.8051,4.4094,-1.533;2.4978,.5126,-1.1836;1.0458,-1.9001,1.3272;4.5512,-.2934,-.5543;5.9678,-1.7388,.8686;4.9314,-3.2664,2.5108;1.6629,-4.7732,.7519;.6133,-3.7325,4.779;-.4262,-6.0501,.5419;-1.4738,-5.0385,4.567;-2.0063,-6.1969,2.4425; 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 3166.0607047780 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 7.273e-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 0.360 sec Total time needed 0.758 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:-3.0228,.9805,-1.0976;-2.6855,1.8582,-3.9867;-2.9635,3.9578,-3.5903;-4.5392,2.5555,-3.1615;1.0312,.6562,.2856;.5019,1.9736,-1.4378;2.4271,-3.4902,2.9798;.3881,-1.5802,-2.1632;-.3567,3.924,.895;-1.5798,3.2807,.346;-.4029,2.4083,.745;.5315,4.7556,.0053;-.4135,4.4246,2.3178;-2.005,3.4556,-1.0584;.3938,1.7043,-.2694;-2.6795,2.5431,-1.7424;1.8598,-.1233,-.5633;-3.2142,2.7345,-3.1269;2.7178,-1.0139,.2989;1.022,-.9262,-1.4634;2.1243,-1.8675,1.2227;4.0974,-.9625,.1656;2.9312,-2.6732,2.0128;4.8909,-1.7731,.9662;4.3153,-2.6314,1.8865;1.2542,-4.1691,2.7807;.9731,-4.8198,1.5857;.3771,-4.2418,3.8529;-.2058,-5.5425,1.4721;-.7924,-4.9781,3.728;-1.0917,-5.6266,2.5381;-2.4188,3.1809,1.0303;-.5256,1.8561,1.6689;1.5575,4.7451,.3773;.5535,4.4315,-1.0326;.1903,5.7924,.0166;-.8049,5.4431,2.3476;-1.0548,3.8041,2.9449;.5815,4.4368,2.766;-1.8051,4.4094,-1.533;2.4978,.5126,-1.1836;1.0458,-1.9001,1.3272;4.5512,-.2934,-.5543;5.9678,-1.7388,.8686;4.9314,-3.2664,2.5108;1.6629,-4.7732,.7519;.6133,-3.7325,4.779;-.4262,-6.0501,.5419;-1.4738,-5.0385,4.567;-2.0063,-6.1969,2.4425; 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:-3.0228,.9805,-1.0976;-2.6855,1.8582,-3.9867;-2.9635,3.9578,-3.5903;-4.5392,2.5555,-3.1615;1.0312,.6562,.2856;.5019,1.9736,-1.4378;2.4271,-3.4902,2.9798;.3881,-1.5802,-2.1632;-.3567,3.924,.895;-1.5798,3.2807,.346;-.4029,2.4083,.745;.5315,4.7556,.0053;-.4135,4.4246,2.3178;-2.005,3.4556,-1.0584;.3938,1.7043,-.2694;-2.6795,2.5431,-1.7424;1.8598,-.1233,-.5633;-3.2142,2.7345,-3.1269;2.7178,-1.0139,.2989;1.022,-.9262,-1.4634;2.1243,-1.8675,1.2227;4.0974,-.9625,.1656;2.9312,-2.6732,2.0128;4.8909,-1.7731,.9662;4.3153,-2.6314,1.8865;1.2542,-4.1691,2.7807;.9731,-4.8198,1.5857;.3771,-4.2418,3.8529;-.2058,-5.5425,1.4721;-.7924,-4.9781,3.728;-1.0917,-5.6266,2.5381;-2.4188,3.1809,1.0303;-.5256,1.8561,1.6689;1.5575,4.7451,.3773;.5535,4.4315,-1.0326;.1903,5.7924,.0166;-.8049,5.4431,2.3476;-1.0548,3.8041,2.9449;.5815,4.4368,2.766;-1.8051,4.4094,-1.533;2.4978,.5126,-1.1836;1.0458,-1.9001,1.3272;4.5512,-.2934,-.5543;5.9678,-1.7388,.8686;4.9314,-3.2664,2.5108;1.6629,-4.7732,.7519;.6133,-3.7325,4.779;-.4262,-6.0501,.5419;-1.4738,-5.0385,4.567;-2.0063,-6.1969,2.4425; 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 2878 GEPOL Volume 2996.7749 GEPOL Surface-area 1667.0299 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1928.18640526 3166.06070478 -5094.24711004 -8940.53421646 3846.28710642 -0.03535467 -3849.80544095 1921.61903568 2.00341762 115.999884453932 115.999884453932 231.999768907864 -157.112515684096 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 -2765.6421 -675.6404 -675.4989 -675.4978 -525.2249 -524.6593 -523.4232 -392.8752 -286.8543 -283.7196 -282.8200 -281.8338 -281.7450 -281.5505 -281.2030 -280.6649 -280.5985 -280.5809 -280.4410 -280.3608 -280.0465 -280.0045 -279.9387 -279.9173 -279.8308 -279.8236 -279.7824 -279.7407 -279.6452 -279.3287 -279.3196 -260.9088 -199.7483 -199.5074 -199.4980 -39.4209 -36.9287 -36.7967 -34.1688 -33.0281 -31.5818 -28.4100 -28.0470 -27.4725 -27.2265 -26.6786 -25.4211 -24.5875 -24.1798 -23.6961 -23.6344 -23.4195 -23.0877 -22.7350 -22.0114 -21.4076 -20.6707 -20.4049 -19.9920 -19.6815 -19.4970 -19.3859 -19.2830 -18.8062 -18.1132 -17.8831 -17.8174 -17.6971 -17.0815 -16.8661 -16.4025 -16.2092 -16.0221 -15.9949 -15.8978 -15.8299 -15.7668 -15.4348 -15.2162 -15.0808 -14.9136 -14.8688 -14.7939 -14.6262 -14.5118 -14.3111 -14.2533 -14.1298 -14.0236 -13.8412 -13.7831 -13.7203 -13.3746 -13.2458 -13.0590 -13.0263 -12.9544 -12.8523 -12.7970 -12.7297 -12.4614 -12.3347 -12.1484 -12.0807 -11.8780 -11.7405 -11.6912 -11.5991 -11.0928 -10.7005 -10.3189 -9.7312 -9.6244 -9.5005 -9.4188 -8.5395 0.9162 1.1500 1.4133 1.6742 1.9720 1.9825 2.5698 2.8880 3.0180 3.3001 3.5419 3.8848 3.9511 4.1663 4.3118 4.4372 4.6048 4.6666 4.8902 4.9290 5.0216 5.0957 5.1729 5.2328 5.3581 5.4892 5.6748 5.7518 5.9592 6.0168 6.1532 6.1935 6.2302 6.3274 6.4036 6.4709 6.5686 6.6081 6.7678 6.8024 7.0023 7.1338 7.3384 7.4139 7.6047 7.6787 7.6944 7.7345 7.8064 7.8328 7.9336 7.9965 8.2048 8.2284 8.3458 8.3757 8.4537 8.6237 8.6380 8.7313 8.8062 8.9184 8.9786 9.1743 9.2445 9.3283 9.3466 9.4440 9.6344 9.7025 9.8527 10.0035 10.0383 10.0707 10.1903 10.3904 10.4696 10.5958 10.6960 10.8358 10.8968 11.0124 11.0476 11.1243 11.2260 11.3278 11.3664 11.4611 11.4812 11.5724 11.7787 11.7854 11.9754 12.0373 12.1996 12.2555 12.3944 12.4698 12.6212 12.6973 12.7989 12.8828 12.9446 12.9738 13.0455 13.1497 13.3075 13.3871 13.4619 13.5752 13.5987 13.7315 13.8271 13.9186 14.0108 14.0324 14.0891 14.1650 14.2820 14.3468 14.4332 14.4500 14.6834 14.7075 14.8086 14.8470 14.9354 15.0314 15.1574 15.2801 15.3245 15.3451 15.5111 15.5357 15.6045 15.6802 15.7726 15.9801 16.1138 16.1332 16.1713 16.2928 16.4325 16.5950 16.6872 16.7596 16.7951 16.8782 17.0084 17.1147 17.1568 17.2103 17.2217 17.4374 17.6091 17.7387 17.8918 18.1303 18.2118 18.3492 18.5577 18.7121 18.7871 18.9281 19.0621 19.2272 19.4671 19.5173 19.6795 20.0038 20.0855 20.1839 20.2634 20.3302 20.4511 20.6055 20.7213 20.7848 20.9181 20.9349 21.0143 21.2138 21.3150 21.4055 21.4522 21.6984 21.7695 21.7947 21.9661 22.0112 22.1408 22.2317 22.4918 22.6034 22.7805 22.9080 23.0395 23.3201 23.4055 23.4463 23.6069 23.6171 23.7921 23.9415 24.0321 24.0900 24.2757 24.3002 24.3954 24.6494 24.7593 24.8339 24.8504 25.0249 25.1412 25.2140 25.4323 25.6048 25.7233 25.9604 26.1078 26.3296 26.5226 26.5874 26.6148 26.8171 26.9693 27.0139 27.0575 27.1695 27.2997 27.5028 27.5922 27.7523 27.9018 27.9996 28.1164 28.2378 28.3396 28.5559 28.6206 28.7997 28.8843 28.9623 29.1686 29.2532 29.3197 29.4055 29.4586 29.6155 29.6925 29.7648 29.9833 30.1628 30.1891 30.2794 30.5345 30.6560 30.7500 30.8671 31.0218 31.2174 31.3481 31.3878 31.6186 31.6954 31.8537 32.2116 32.2879 32.4737 32.5947 32.6621 32.7097 32.7655 33.1026 33.1629 33.3395 33.4404 33.5596 33.6923 33.7361 33.9072 34.0161 34.1621 34.2801 34.5158 34.6451 34.7340 34.9000 35.1767 35.3219 35.3302 35.5173 35.5572 35.7407 35.9001 35.9089 36.0248 36.1756 36.2092 36.3674 36.6263 36.8102 36.9171 37.0454 37.1818 37.3891 37.4666 37.6516 37.8392 37.9211 38.0004 38.2038 38.2426 38.3312 38.4132 38.4848 38.6689 38.7192 38.7642 38.9001 38.9967 39.0962 39.2560 39.4730 39.4971 39.5975 39.8666 40.1063 40.1740 40.2623 40.4217 40.4852 40.5542 40.6251 40.7128 40.9447 41.1585 41.2469 41.5713 41.7961 41.9215 41.9650 42.1519 42.1880 42.3176 42.4581 42.5961 42.8374 42.9413 43.0403 43.3053 43.3173 43.4831 43.5101 43.6779 43.7461 43.9427 44.1282 44.3071 44.3235 44.5142 44.6420 44.7572 44.9157 45.0023 45.0819 45.4922 45.6096 45.7108 45.8891 45.9655 46.1879 46.2518 46.5089 46.5909 46.7154 46.8730 46.9453 47.0204 47.2992 47.4896 47.6085 47.6733 47.8398 47.9963 48.0900 48.4849 48.7105 48.8361 49.0475 49.3718 49.4405 49.4913 49.7538 49.8323 49.9261 50.1606 50.1994 50.3559 50.6080 50.8099 50.9221 51.0841 51.1976 51.4952 51.5883 51.9091 52.0369 52.3664 52.4631 52.8350 52.8621 52.8997 53.0359 53.0759 53.3387 53.4207 53.4319 53.7084 54.1339 54.3049 54.6485 54.6909 54.9467 55.2134 55.4548 55.5510 55.5992 55.8510 56.0244 56.2567 56.3147 56.4643 56.6064 56.7729 56.9442 56.9632 57.1617 57.3762 57.4885 57.7388 58.0796 58.3434 58.5079 58.9394 59.0406 59.2662 59.3630 59.5779 59.9043 59.9468 60.0729 60.2442 60.3669 60.5677 60.7686 60.8393 60.9515 61.5945 61.8009 61.8904 62.0910 62.2203 62.7027 63.0014 63.3054 63.4100 63.4991 63.6120 63.7644 63.7921 64.0106 64.2989 64.5161 64.6886 64.8519 64.9727 65.1347 65.4309 65.4826 65.5870 65.8432 66.0419 66.1712 66.2099 66.4577 66.6738 66.9311 67.0421 67.2199 67.3046 67.3880 67.6052 67.7057 67.7795 67.9839 68.1687 68.4127 68.6489 69.0234 69.0962 69.3000 69.5174 69.8938 70.1636 70.5843 70.8477 71.0529 71.4298 71.5172 71.6557 72.0078 72.1030 72.2031 72.3992 72.5547 72.8026 73.0697 73.2529 73.5177 73.7749 73.9495 74.0849 74.1578 74.2885 74.6785 74.8820 74.9769 75.1232 75.3665 75.6456 75.8765 76.0786 76.1302 76.3104 76.5603 76.6920 76.7113 76.8652 77.1732 77.3259 77.4600 77.6241 77.8166 77.9483 78.0604 78.4059 78.5115 78.5865 78.6512 78.6870 78.7309 79.1506 79.2389 79.3763 79.4174 79.5088 79.7366 79.8300 79.8558 80.0028 80.1117 80.2733 80.4658 80.5928 80.6722 80.7515 81.0251 81.2041 81.4839 81.4990 81.6182 81.7472 81.8942 81.9876 82.0734 82.1873 82.3950 82.6083 82.7628 82.8830 82.9449 83.0361 83.2498 83.2998 83.4854 83.6058 83.7764 83.9783 84.0764 84.1683 84.2815 84.3837 84.4391 84.6597 84.7005 84.8897 85.0323 85.1423 85.2222 85.3264 85.3631 85.4699 85.5759 85.6952 85.7903 85.9305 86.0390 86.2163 86.2623 86.4514 86.5274 86.7844 86.9127 87.0149 87.0762 87.1930 87.2353 87.3940 87.5235 87.6263 87.6921 87.8720 88.0153 88.1848 88.2966 88.4328 88.4872 88.6854 88.9049 88.9689 89.0664 89.0764 89.1906 89.2914 89.3566 89.4214 89.4878 89.6330 89.6933 89.8602 90.0129 90.1100 90.2640 90.3295 90.5199 90.7708 90.8607 91.0212 91.1280 91.2614 91.5875 91.7494 91.9067 92.0089 92.1419 92.2423 92.3113 92.4340 92.5642 92.5950 92.7165 92.8370 92.9654 93.0275 93.0872 93.2909 93.3776 93.5146 93.6699 93.7345 93.8059 93.9008 94.1245 94.1651 94.3017 94.3862 94.5642 94.7279 94.8729 94.9515 95.0778 95.1617 95.2579 95.3046 95.5455 95.6571 95.8388 96.1583 96.1888 96.2955 96.3951 96.5201 96.5907 96.7531 96.9065 97.0609 97.1316 97.2402 97.3875 97.4875 97.6351 97.7803 97.9565 98.0559 98.1862 98.3126 98.3867 98.5005 98.6151 98.8278 98.9670 99.0115 99.1137 99.3734 99.5542 99.7522 99.9193 100.1498 100.2492 100.4655 100.5995 100.7798 100.9320 101.3987 101.6801 101.8879 101.9532 102.1844 102.3152 102.4026 102.6051 102.8973 103.0626 103.2377 103.5040 103.6180 103.9437 104.0388 104.1839 104.4339 104.7132 104.7533 104.9437 105.0063 105.1600 105.2554 105.4586 105.4811 105.6227 105.8229 105.9195 106.0569 106.0967 106.3062 106.3916 106.5053 106.7639 106.8361 106.9329 107.1195 107.1715 107.3805 107.5992 107.6632 107.8339 108.0008 108.1476 108.3353 108.4799 108.6358 108.7674 108.9848 109.0756 109.1220 109.4585 109.4813 109.5730 109.6232 109.8945 110.0423 110.0890 110.2075 110.3927 110.5583 110.6467 110.8032 110.9085 111.0966 111.2709 111.3253 111.4820 111.6820 111.8196 112.0883 112.2000 112.2737 112.5398 112.6583 112.7978 112.9831 113.1247 113.3261 113.5171 113.6308 113.8141 114.0660 114.0865 114.1793 114.4809 114.6552 114.7797 115.0697 115.2000 115.3980 115.5034 115.7501 115.7705 115.8916 115.9902 116.1272 116.3000 116.4441 116.5727 116.7517 116.9308 117.1050 117.2928 117.3297 117.4528 117.5459 117.6100 117.8550 118.2491 118.2765 118.3228 118.3888 118.5018 118.6754 118.8796 119.0416 119.1325 119.2268 119.4395 119.5172 119.6972 119.9075 120.1712 120.3553 120.5096 120.6127 120.8517 120.9148 121.0750 121.1126 121.3045 121.4381 121.5173 121.7892 122.3252 122.3751 122.5964 122.8703 123.0011 123.1545 123.3088 124.0428 124.1953 124.3184 124.5571 124.8596 125.4066 125.5100 125.7320 126.0683 126.3829 126.5383 126.6004 126.9106 127.4015 127.6481 127.9628 128.0916 128.2802 128.7114 128.8486 129.1300 129.2766 129.3113 129.5825 129.7112 129.7583 130.0429 130.2749 130.6176 130.6551 130.7162 130.9290 131.0916 131.4903 131.5496 131.8307 131.9515 132.3798 132.6797 132.8544 132.9182 133.0987 133.2350 133.5697 133.7897 134.2145 134.2844 134.3339 134.8901 134.9889 135.3817 135.6255 135.9578 136.2887 136.3633 136.7687 136.9005 137.3021 137.8294 137.9604 138.0607 138.1973 138.3990 138.6637 139.0531 139.3801 139.6237 139.7594 139.9290 140.1369 140.7198 141.0446 141.2732 141.3732 141.6602 142.1337 142.6249 142.9511 143.1657 143.6033 143.8239 144.2202 144.3068 144.3567 144.5270 144.7989 145.0250 145.2566 145.4152 145.4879 145.7729 145.9131 146.0689 146.3307 146.8686 147.1633 147.4222 147.6824 147.9979 148.1370 148.2061 148.6894 148.7813 148.9683 149.1938 149.6221 150.0083 150.1874 150.4288 150.4420 150.5844 150.9982 151.0797 151.1456 151.7999 152.0134 152.4998 152.5843 152.9506 153.2237 153.9530 154.4327 154.7028 155.1399 155.1807 155.6881 155.9848 156.2271 156.7519 156.8575 157.1236 157.5169 157.9816 158.3917 158.5989 158.9307 159.4008 159.7989 160.0233 160.2995 160.5561 161.2792 161.7376 161.9181 162.1783 162.9177 163.3212 164.2676 166.2152 167.1480 168.1236 169.6580 170.3747 171.5475 171.8151 172.5544 173.0320 174.4929 175.8801 177.7372 178.3857 178.7984 180.6714 182.2323 185.1632 186.4906 186.9152 187.3030 187.3909 188.3871 188.5127 188.7355 188.7931 188.8584 188.8916 189.0494 189.3859 189.5183 189.5859 192.0141 192.1233 192.2804 192.5174 192.9010 193.7367 194.3859 194.9684 195.6227 196.3560 196.5908 198.9989 202.0318 202.8975 202.9316 203.9813 205.2453 206.3201 206.5691 206.9539 209.1830 209.4373 222.7208 223.7253 224.1997 227.1163 227.8154 228.4518 228.7008 229.1550 232.5373 233.0663 235.0838 238.7061 240.7967 241.4589 244.2233 245.5869 246.9892 247.2959 249.9736 251.2833 295.8284 298.6205 312.7896 616.0436 618.1328 619.5988 625.0722 625.1801 630.6865 631.6330 631.6991 632.5927 634.0174 634.2433 635.1425 636.3003 636.5250 636.7877 637.4701 640.2681 642.2118 643.8510 647.7876 650.8566 657.2011 657.9822 710.4076 877.5654 1201.8780 1212.5804 1214.9621 1557.1367 1558.9476 1560.4534 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 -0.068825 -0.170793 -0.170393 -0.173013 -0.281976 -0.434003 -0.328083 -0.086613 0.099741 -0.063746 -0.087660 -0.284053 -0.256689 -0.084724 0.373033 -0.065220 0.441186 0.504637 0.007000 -0.242122 -0.193175 -0.181521 0.223744 -0.123998 -0.218397 0.277105 -0.187683 -0.247184 -0.142367 -0.120763 -0.183617 0.126207 0.100699 0.103748 0.097297 0.103633 0.096585 0.089453 0.098147 0.150755 0.123788 0.148359 0.147150 0.158600 0.147602 0.156256 0.146513 0.160005 0.157557 0.157819 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 17.0688 9.1708 9.1704 9.1730 8.2820 8.4340 8.3281 7.0866 5.9003 6.0637 6.0877 6.2841 6.2567 6.0847 5.6270 6.0652 5.5588 5.4954 5.9930 6.2421 6.1932 6.1815 5.7763 6.1240 6.2184 5.7229 6.1877 6.2472 6.1424 6.1208 6.1836 0.8738 0.8993 0.8963 0.9027 0.8964 0.9034 0.9105 0.9019 0.8492 0.8762 0.8516 0.8528 0.8414 0.8524 0.8437 0.8535 0.8400 0.8424 0.8422 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 -0.0688 -0.1708 -0.1704 -0.1730 -0.2820 -0.4340 -0.3281 -0.0866 0.0997 -0.0637 -0.0877 -0.2841 -0.2567 -0.0847 0.3730 -0.0652 0.4412 0.5046 0.0070 -0.2421 -0.1932 -0.1815 0.2237 -0.1240 -0.2184 0.2771 -0.1877 -0.2472 -0.1424 -0.1208 -0.1836 0.1262 0.1007 0.1037 0.0973 0.1036 0.0966 0.0895 0.0981 0.1508 0.1238 0.1484 0.1472 0.1586 0.1476 0.1563 0.1465 0.1600 0.1576 0.1578 1.2691 1.1294 1.1346 1.1274 2.1668 2.0526 2.0790 3.1110 3.7806 3.8891 3.8808 3.9012 3.9046 3.7913 4.0985 3.9728 3.7199 4.4915 3.7241 4.0256 3.9556 3.9354 3.7890 3.9146 4.0043 3.6951 3.9119 4.0094 3.8922 3.8847 3.9067 1.0079 1.0281 1.0005 1.0122 0.9986 1.0018 1.0046 1.0021 1.0019 1.0259 1.0150 1.0018 0.9902 1.0052 0.9975 1.0078 0.9900 0.9892 0.9906 1.2691 1.1294 1.1346 1.1274 2.1668 2.0526 2.0790 3.1110 3.7806 3.8891 3.8808 3.9012 3.9046 3.7913 4.0985 3.9728 3.7199 4.4915 3.7241 4.0256 3.9556 3.9354 3.7890 3.9146 4.0043 3.6951 3.9119 4.0094 3.8922 3.8847 3.9067 1.0079 1.0281 1.0005 1.0122 0.9986 1.0018 1.0046 1.0021 1.0019 1.0259 1.0150 1.0018 0.9902 1.0052 0.9975 1.0078 0.9900 0.9892 0.9906 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.1486 1.1386 1.1295 1.1329 1.1402 0.8746 1.8574 0.9630 0.9267 3.0498 0.9654 0.8630 0.9395 0.9436 0.9330 0.9506 0.9981 0.9896 1.0310 0.9874 0.9928 0.9881 0.9922 0.9806 0.9936 1.8206 0.9676 1.0197 0.9018 0.8985 0.9779 1.3550 1.3793 1.4110 0.9502 1.4245 0.9759 1.3791 1.4450 0.9803 0.9808 1.3511 1.3877 1.4206 0.9697 1.4312 0.9829 1.4124 0.9757 1.4065 0.9782 0.9816 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 -0.025349228 -1928.211754492953 27.60712 -26.05269 1.55444 -4.36999 5.95014 1.58015 34.42315 -31.63404 2.78912 3.56263 9.05548