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:2.0555,.1059,-1.2354;4.8338,-.0532,-.1756;4.3185,-.7815,1.7858;3.6393,1.1536,1.1349;-1.9939,-1.8833,-.2237;-2.5204,-2.3423,1.8945;-1.1584,3.087,.7119;-3.5951,-1.022,-2.9746;.398,-3.8136,.3153;.7662,-2.3641,.174;-.3113,-2.7819,1.1632;-.2986,-4.4665,-.8534;1.3064,-4.7597,1.0617;1.9999,-1.7779,.697;-1.7103,-2.3388,1.0047;2.6171,-.7244,.1713;-3.2461,-1.2407,-.395;3.8557,-.1055,.7349;-3.2762,.1346,.2356;-3.4244,-1.1304,-1.8442;-2.1611,.9606,.1398;-4.4248,.5589,.885;-2.2153,2.2306,.6969;-4.4623,1.8319,1.4368;-3.3665,2.6712,1.3413;-.2306,3.1402,-.2928;1.0667,3.4568,.0876;-.5559,2.9778,-1.6335;2.0431,3.6209,-.8825;.4377,3.1275,-2.5916;1.7358,3.4531,-2.2252;.3939,-1.9042,-.7322;-.0244,-2.7947,2.2088;.4426,-4.9264,-1.5093;-.9693,-5.2562,-.5101;-.8778,-3.7716,-1.4575;2.1223,-5.0936,.4182;1.7439,-4.3206,1.9577;.7487,-5.644,1.3747;2.4281,-2.2169,1.5902;-4.0673,-1.8527,-.0078;-1.2622,.6171,-.3578;-5.2822,-.0973,.9632;-5.3527,2.1733,1.9479;-3.3921,3.6639,1.773;1.3034,3.5855,1.1366;-1.5684,2.7475,-1.9404;3.0522,3.8731,-.5829;.1842,2.9996,-3.6362;2.5017,3.5729,-2.9801; 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 3354.0641223117 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 6.033e-06 Time for diagonalization 0.346 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.278 sec Total time needed 0.637 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:2.0555,.1059,-1.2354;4.8338,-.0532,-.1756;4.3185,-.7815,1.7858;3.6393,1.1536,1.1349;-1.9939,-1.8833,-.2237;-2.5204,-2.3423,1.8945;-1.1584,3.087,.7119;-3.5951,-1.022,-2.9746;.398,-3.8136,.3153;.7662,-2.3641,.174;-.3113,-2.7819,1.1632;-.2986,-4.4665,-.8534;1.3064,-4.7597,1.0617;1.9999,-1.7779,.697;-1.7103,-2.3388,1.0047;2.6171,-.7244,.1713;-3.2461,-1.2407,-.395;3.8557,-.1055,.7349;-3.2762,.1346,.2356;-3.4244,-1.1304,-1.8442;-2.1611,.9606,.1398;-4.4248,.5589,.885;-2.2153,2.2306,.6969;-4.4623,1.8319,1.4368;-3.3665,2.6712,1.3413;-.2306,3.1402,-.2928;1.0667,3.4568,.0876;-.5559,2.9778,-1.6335;2.0431,3.6209,-.8825;.4377,3.1275,-2.5916;1.7358,3.4531,-2.2252;.3939,-1.9042,-.7322;-.0244,-2.7947,2.2088;.4426,-4.9264,-1.5093;-.9693,-5.2562,-.5101;-.8778,-3.7716,-1.4575;2.1223,-5.0936,.4182;1.7439,-4.3206,1.9577;.7487,-5.644,1.3747;2.4281,-2.2169,1.5902;-4.0673,-1.8527,-.0078;-1.2622,.6171,-.3578;-5.2822,-.0973,.9632;-5.3527,2.1733,1.9479;-3.3921,3.6639,1.773;1.3034,3.5855,1.1366;-1.5684,2.7475,-1.9404;3.0522,3.8731,-.5829;.1842,2.9996,-3.6362;2.5017,3.5729,-2.9801; 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:2.0555,.1059,-1.2354;4.8338,-.0532,-.1756;4.3185,-.7815,1.7858;3.6393,1.1536,1.1349;-1.9939,-1.8833,-.2237;-2.5204,-2.3423,1.8945;-1.1584,3.087,.7119;-3.5951,-1.022,-2.9746;.398,-3.8136,.3153;.7662,-2.3641,.174;-.3113,-2.7819,1.1632;-.2986,-4.4665,-.8534;1.3064,-4.7597,1.0617;1.9999,-1.7779,.697;-1.7103,-2.3388,1.0047;2.6171,-.7244,.1713;-3.2461,-1.2407,-.395;3.8557,-.1055,.7349;-3.2762,.1346,.2356;-3.4244,-1.1304,-1.8442;-2.1611,.9606,.1398;-4.4248,.5589,.885;-2.2153,2.2306,.6969;-4.4623,1.8319,1.4368;-3.3665,2.6712,1.3413;-.2306,3.1402,-.2928;1.0667,3.4568,.0876;-.5559,2.9778,-1.6335;2.0431,3.6209,-.8825;.4377,3.1275,-2.5916;1.7358,3.4531,-2.2252;.3939,-1.9042,-.7322;-.0244,-2.7947,2.2088;.4426,-4.9264,-1.5093;-.9693,-5.2562,-.5101;-.8778,-3.7716,-1.4575;2.1223,-5.0936,.4182;1.7439,-4.3206,1.9577;.7487,-5.644,1.3747;2.4281,-2.2169,1.5902;-4.0673,-1.8527,-.0078;-1.2622,.6171,-.3578;-5.2822,-.0973,.9632;-5.3527,2.1733,1.9479;-3.3921,3.6639,1.773;1.3034,3.5855,1.1366;-1.5684,2.7475,-1.9404;3.0522,3.8731,-.5829;.1842,2.9996,-3.6362;2.5017,3.5729,-2.9801; 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 2907 GEPOL Volume 2971.1964 GEPOL Surface-area 1611.5031 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -1928.18563433 3354.06412231 -5282.24975664 -9315.26948239 4033.01972574 -0.03321130 -3849.80959740 1921.62396306 2.00341465 116.000081471340 116.000081471340 232.000162942680 -157.117946101896 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 -2765.5593 -675.6481 -675.5041 -675.4945 -525.2750 -524.6846 -523.4353 -392.9507 -286.8455 -283.7853 -282.8985 -281.8064 -281.7603 -281.5524 -281.2860 -280.7353 -280.7017 -280.5796 -280.4415 -280.4096 -280.0322 -279.9881 -279.8989 -279.8782 -279.7980 -279.7568 -279.7508 -279.6815 -279.5808 -279.3747 -279.3347 -260.8255 -199.6666 -199.4226 -199.4146 -39.4192 -36.9306 -36.7897 -34.2612 -33.0347 -31.6218 -28.4967 -28.0405 -27.5131 -27.2028 -26.6375 -25.4066 -24.5949 -24.1942 -23.7366 -23.6201 -23.4594 -23.0882 -22.7852 -22.0289 -21.3422 -20.7095 -20.3531 -20.0587 -19.6450 -19.4455 -19.3850 -19.1113 -18.9734 -18.3450 -18.1047 -17.9129 -17.6029 -16.9001 -16.5751 -16.4159 -16.2386 -16.1109 -16.0495 -16.0005 -15.8477 -15.7440 -15.5986 -15.1522 -15.0964 -14.9493 -14.8196 -14.7691 -14.5823 -14.4086 -14.2781 -14.2544 -14.1272 -13.9803 -13.8613 -13.7814 -13.6419 -13.3876 -13.3622 -13.0677 -13.0397 -12.9525 -12.9246 -12.8315 -12.7224 -12.4527 -12.4072 -12.3166 -12.0267 -11.9412 -11.7499 -11.6158 -11.4788 -11.4095 -10.9525 -10.3761 -9.6663 -9.4838 -9.3972 -9.2497 -8.4350 0.9336 1.0906 1.3603 1.6636 2.0313 2.1761 2.4816 2.8435 3.0049 3.2353 3.6231 3.8526 3.9509 4.0735 4.2721 4.3605 4.5061 4.6579 4.7855 4.8774 5.0977 5.1806 5.2679 5.2899 5.3220 5.5170 5.6797 5.8399 5.9265 6.0278 6.0908 6.1817 6.2390 6.3928 6.4698 6.5361 6.7062 6.8008 6.8114 6.8982 6.9866 7.0850 7.1816 7.4858 7.5006 7.5756 7.7050 7.8521 7.9155 7.9277 8.1042 8.1691 8.2254 8.3083 8.3400 8.3884 8.6588 8.6712 8.7524 8.8278 8.9190 9.0623 9.1179 9.1855 9.2581 9.3279 9.4692 9.6457 9.7726 9.7862 9.9574 10.1206 10.1966 10.3095 10.4442 10.5018 10.6691 10.7440 10.8324 10.9183 11.0105 11.0877 11.2485 11.2794 11.3752 11.4212 11.5502 11.5934 11.6537 11.8083 11.9686 12.0849 12.1159 12.1717 12.3197 12.4154 12.5274 12.6146 12.7412 12.7819 12.9378 13.0141 13.0429 13.2298 13.3106 13.3685 13.4946 13.5081 13.5834 13.7895 13.8493 13.9061 13.9929 14.1738 14.2276 14.2607 14.2946 14.3630 14.5483 14.6106 14.7298 14.8147 14.9004 14.9892 15.0395 15.0918 15.2068 15.2759 15.3652 15.5655 15.6000 15.6446 15.7375 15.7849 15.9269 15.9577 16.0462 16.1509 16.2360 16.3062 16.4194 16.5287 16.5947 16.7823 16.8262 16.9479 17.0192 17.2109 17.2672 17.4475 17.5743 17.7094 17.7567 17.9792 17.9867 18.2427 18.3173 18.4675 18.6904 18.7809 18.8201 19.0067 19.1623 19.3777 19.4879 19.6119 19.8961 19.9919 20.0617 20.1324 20.1999 20.2837 20.4573 20.4872 20.6833 20.7331 20.7991 20.9759 21.0350 21.2051 21.3543 21.4753 21.5190 21.6513 21.7866 21.8429 22.0319 22.1704 22.2352 22.3426 22.5320 22.5645 22.7019 22.8159 23.0010 23.0973 23.3217 23.3883 23.4872 23.5612 23.6533 23.8193 23.8807 24.0270 24.0486 24.1933 24.3757 24.6153 24.6615 24.7219 24.8755 24.9673 25.1147 25.2825 25.3169 25.6068 25.6938 25.8777 26.0306 26.0799 26.1677 26.3342 26.4586 26.4831 26.8044 26.9155 27.0270 27.1508 27.2260 27.3792 27.4708 27.6523 27.7875 27.8727 28.1547 28.1812 28.3241 28.4528 28.4895 28.6942 28.9504 28.9771 29.1313 29.2654 29.3824 29.4649 29.5077 29.7177 29.8830 30.0474 30.1528 30.2240 30.3206 30.5873 30.7400 30.8392 31.0041 31.1569 31.2475 31.4131 31.4986 31.7149 31.8946 32.0381 32.0726 32.1718 32.2979 32.4622 32.5884 32.6650 32.7444 32.9277 33.0080 33.2510 33.3579 33.4707 33.5690 33.6194 33.8187 33.9590 34.0897 34.2513 34.4135 34.7108 34.8023 34.8696 35.0098 35.1641 35.3271 35.4068 35.5355 35.7535 35.8166 36.0076 36.0218 36.1999 36.3212 36.4522 36.4790 36.6038 36.8066 36.8178 37.0049 37.1184 37.1509 37.3275 37.5553 37.6896 37.8077 37.8709 38.0595 38.0879 38.1424 38.2278 38.4515 38.7035 38.8440 38.8964 39.0585 39.1480 39.2149 39.3058 39.3565 39.4911 39.6149 39.7849 40.0318 40.1837 40.4430 40.5226 40.5320 40.6453 40.7372 40.8111 40.9058 41.1470 41.3447 41.4045 41.7680 41.8313 42.0411 42.1752 42.2493 42.3940 42.6490 42.7395 42.8194 43.1551 43.1835 43.2243 43.4578 43.5199 43.6443 43.7939 43.9574 44.0208 44.2856 44.3686 44.5302 44.5882 44.6705 44.7835 44.9389 45.0269 45.3775 45.3854 45.5110 45.7592 45.8625 45.9865 46.1134 46.2001 46.3615 46.5663 46.5765 46.6686 46.8649 47.1197 47.2450 47.3563 47.4699 47.6384 47.7381 47.8900 48.2180 48.3788 48.5284 48.6485 48.8034 48.9192 49.0965 49.1793 49.3947 49.4755 49.9152 50.1136 50.1591 50.3347 50.4345 50.6128 50.8638 51.0104 51.3143 51.4573 51.6104 52.0429 52.0801 52.2082 52.2597 52.5557 52.6975 52.8981 52.9767 53.0726 53.2612 53.4130 53.7503 53.8663 54.0172 54.1832 54.2667 54.6069 54.9034 55.0820 55.1803 55.4999 55.7469 55.8078 55.8735 55.9242 56.1837 56.6570 56.7864 56.8553 57.0149 57.1200 57.3334 57.4017 57.6998 57.8699 57.8990 58.0581 58.3843 58.5893 58.6998 58.8911 59.3090 59.3589 59.7166 59.9108 59.9695 60.0760 60.2106 60.3134 60.5309 60.7451 60.8679 61.2194 61.4784 61.6333 61.7067 61.9493 62.4726 62.5764 62.7534 63.0589 63.4911 63.6624 63.8440 63.8991 64.0933 64.2808 64.4315 64.6855 64.7660 64.8979 65.1667 65.3068 65.4468 65.5869 65.6234 65.8800 66.3347 66.5281 66.6308 66.7701 66.9570 67.0470 67.3816 67.4475 67.5582 67.7429 67.8034 67.9032 67.9969 68.1427 68.4627 68.7036 68.9056 69.2237 69.3011 69.4307 69.5133 70.0279 70.0979 70.2944 70.6106 70.9138 71.1509 71.2961 71.3440 71.7690 71.9724 72.0804 72.4208 72.6905 72.8997 73.0687 73.3129 73.4559 73.5560 73.7002 73.8149 74.1487 74.3667 74.4648 74.5759 74.7676 75.0962 75.1375 75.5479 75.6158 75.9027 76.0350 76.0862 76.3886 76.4876 76.8007 76.8322 76.9562 77.3501 77.4064 77.5441 77.6895 77.7913 77.8190 78.0745 78.1584 78.3807 78.6222 78.7850 78.8597 79.0172 79.1120 79.1678 79.3163 79.3969 79.4574 79.6885 79.8061 79.9225 80.0740 80.1892 80.2653 80.3998 80.7686 80.8913 80.9289 81.1049 81.3454 81.4038 81.7117 81.8869 81.9348 82.1844 82.2441 82.3566 82.5504 82.5931 82.7669 82.8236 82.9907 83.0802 83.1122 83.3018 83.4208 83.5683 83.8616 84.0793 84.1288 84.2209 84.3781 84.4917 84.5474 84.6288 84.7334 84.9689 85.0560 85.2631 85.3381 85.3810 85.6988 85.7536 85.7870 85.9008 85.9663 86.0219 86.0524 86.1635 86.3000 86.4998 86.5089 86.6467 86.7433 86.9457 87.0641 87.1393 87.2402 87.3563 87.6231 87.6754 87.8566 87.9376 88.0275 88.0517 88.2961 88.4821 88.5722 88.7961 88.8669 88.8806 89.0074 89.1250 89.2353 89.3711 89.5140 89.5828 89.6681 89.7511 89.9167 90.0103 90.2092 90.3294 90.4689 90.5700 90.6430 90.8587 90.9361 90.9893 91.0796 91.3047 91.4077 91.5409 91.6215 91.8986 91.9571 92.0745 92.3111 92.3433 92.5929 92.6542 92.7951 92.8422 92.9038 92.9774 93.0652 93.1494 93.3630 93.3781 93.5005 93.5803 93.6661 93.8452 94.0113 94.0552 94.2620 94.3637 94.5218 94.5325 94.8032 95.0005 95.0220 95.1316 95.2373 95.3470 95.5117 95.6332 95.8767 96.0099 96.1746 96.1969 96.3407 96.5279 96.6210 96.7099 96.7639 96.8938 97.0616 97.1914 97.2454 97.5185 97.6722 97.8521 98.0378 98.0758 98.2461 98.3305 98.5239 98.6834 98.7738 98.8471 99.0543 99.3100 99.4959 99.5930 99.8422 99.9897 100.0495 100.0793 100.4228 100.5324 100.6689 101.0333 101.1519 101.2209 101.3517 101.7147 101.8029 102.0226 102.2330 102.3856 102.5702 102.7474 102.8157 103.1816 103.4814 103.7169 103.7721 104.1995 104.2928 104.6569 104.6764 104.9171 104.9634 105.1511 105.1701 105.2473 105.4110 105.5040 105.6404 105.8639 105.9105 106.0700 106.1597 106.2160 106.4651 106.5316 106.7273 106.8628 107.1706 107.2303 107.3562 107.3966 107.4867 107.8909 108.0602 108.2099 108.3776 108.5154 108.5843 108.9640 109.0049 109.1312 109.1929 109.3397 109.5398 109.5705 109.6727 109.8155 109.8992 110.0782 110.1302 110.2484 110.3401 110.4122 110.6348 110.8037 110.9892 111.1094 111.1785 111.4220 111.5411 111.7124 111.8688 112.0528 112.1227 112.1762 112.4993 112.5908 112.7884 112.8309 113.2472 113.3819 113.4987 113.6145 113.8035 113.9836 114.1827 114.3761 114.6596 114.8096 114.9123 115.0347 115.0870 115.1538 115.4220 115.6927 115.8755 115.8956 116.0902 116.2820 116.4443 116.5654 116.6501 116.8274 117.0283 117.1453 117.3327 117.3756 117.4686 117.6721 117.7391 117.7918 118.0188 118.2667 118.3584 118.4277 118.4845 118.6773 118.7835 118.8735 118.9418 119.1724 119.2917 119.4631 119.6162 119.7369 120.2126 120.3447 120.5539 120.6767 120.8968 121.0335 121.1351 121.4960 121.5570 121.6898 121.8541 122.0728 122.1151 122.3525 122.6600 123.0269 123.2045 123.2805 123.6811 123.9971 124.0969 124.4704 124.7611 125.0448 125.1635 125.3758 125.8256 125.9429 126.3930 126.4633 126.5501 126.6651 126.8043 126.9189 127.1886 127.8537 128.1758 128.2014 128.7104 128.8379 129.0193 129.3324 129.3647 129.4044 129.7974 129.9460 130.0904 130.5422 130.6518 130.7645 130.8810 131.0098 131.1799 131.3962 131.6706 131.8197 131.8825 132.3236 132.4456 132.6965 132.9972 133.1522 133.3306 133.5492 133.9236 134.0802 134.2678 134.4638 134.8285 135.1441 135.3803 135.4275 135.7740 136.2488 136.8433 136.9355 137.3997 137.6155 138.0054 138.2907 138.3656 138.6376 138.8008 139.0223 139.1974 139.6357 139.7979 140.0443 140.1633 140.4187 140.5757 141.0985 141.4242 141.5306 141.8497 142.3985 142.5128 142.9201 143.3967 143.5999 143.7043 144.0767 144.4472 144.5476 144.8296 145.0068 145.2174 145.2752 145.3592 145.6742 145.9020 146.4040 146.5749 146.6583 147.1344 147.4300 147.5923 147.8520 147.9284 148.2188 148.4015 148.5059 148.6946 148.7384 149.2706 149.7336 149.8789 150.2661 150.3674 150.5087 150.9715 151.3093 151.9315 152.0262 152.1281 152.4363 152.5080 152.8655 153.2383 153.8694 154.0393 154.5734 154.7341 155.0726 155.5380 155.9005 156.2278 156.6356 157.0152 157.3826 157.5423 158.0175 158.1435 159.0237 159.1021 159.3670 159.9449 160.1419 160.4071 160.8118 161.2911 161.3902 161.6022 162.2007 162.6991 163.2245 164.5344 164.9680 166.4651 166.9809 168.4372 169.7204 170.1040 171.4926 172.3468 172.9075 173.2153 174.5370 175.9174 177.3686 178.1549 179.1314 181.0586 181.7206 185.3621 186.9765 187.3319 187.5242 187.8800 188.1045 188.3802 188.5145 188.7375 188.8210 188.8798 188.9103 189.0584 189.0723 189.3889 192.0875 192.2895 192.4442 192.9496 193.1626 193.4539 194.3745 195.0644 195.1320 196.3630 196.5814 198.3778 202.6705 202.8648 202.8946 204.0644 206.1985 206.4557 206.8118 207.6464 209.1472 209.4517 223.3201 223.9472 224.4169 227.4060 227.7832 228.4862 228.7731 229.6621 232.5760 233.1994 235.1698 238.7078 240.7750 241.5173 244.2896 245.7825 247.2033 247.8210 250.1622 251.4654 298.4474 300.0754 313.1396 616.7957 619.8738 620.9684 625.0684 625.5933 630.3779 630.9297 631.9429 632.5325 634.2088 634.5391 635.5158 636.6668 637.0365 637.4027 637.8349 640.8393 642.3714 643.2969 647.2298 650.6017 657.4317 658.2256 712.6704 877.1037 1198.7667 1212.5903 1215.2654 1557.2397 1559.1506 1561.7788 -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 -0.075548 -0.175440 -0.171328 -0.171518 -0.283489 -0.425200 -0.321411 -0.085764 0.074342 0.031746 -0.060236 -0.256924 -0.271782 -0.153546 0.380343 -0.054420 0.374921 0.510497 0.030817 -0.227509 -0.217825 -0.218415 0.306874 -0.099800 -0.250956 0.348051 -0.284627 -0.233538 -0.104341 -0.124690 -0.201696 0.087673 0.102697 0.098117 0.100775 0.094101 0.102697 0.092059 0.099756 0.142066 0.146847 0.129602 0.144510 0.159025 0.147403 0.142974 0.156021 0.153579 0.158230 0.154285 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 17.0755 9.1754 9.1713 9.1715 8.2835 8.4252 8.3214 7.0858 5.9257 5.9683 6.0602 6.2569 6.2718 6.1535 5.6197 6.0544 5.6251 5.4895 5.9692 6.2275 6.2178 6.2184 5.6931 6.0998 6.2510 5.6519 6.2846 6.2335 6.1043 6.1247 6.2017 0.9123 0.8973 0.9019 0.8992 0.9059 0.8973 0.9079 0.9002 0.8579 0.8532 0.8704 0.8555 0.8410 0.8526 0.8570 0.8440 0.8464 0.8418 0.8457 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 -0.0755 -0.1754 -0.1713 -0.1715 -0.2835 -0.4252 -0.3214 -0.0858 0.0743 0.0317 -0.0602 -0.2569 -0.2718 -0.1535 0.3803 -0.0544 0.3749 0.5105 0.0308 -0.2275 -0.2178 -0.2184 0.3069 -0.0998 -0.2510 0.3481 -0.2846 -0.2335 -0.1043 -0.1247 -0.2017 0.0877 0.1027 0.0981 0.1008 0.0941 0.1027 0.0921 0.0998 0.1421 0.1468 0.1296 0.1445 0.1590 0.1474 0.1430 0.1560 0.1536 0.1582 0.1543 1.2697 1.1261 1.1324 1.1212 2.1144 2.0857 2.0972 3.1063 3.8025 3.7905 3.8339 3.9084 3.9152 3.8882 4.1996 3.9671 3.7552 4.4740 3.6240 4.0654 3.9804 3.9914 3.7115 3.8871 4.0054 3.6152 3.9922 3.9225 3.8223 3.8457 3.8865 1.0419 1.0267 1.0003 1.0007 1.0113 1.0002 1.0061 1.0010 1.0184 1.0157 1.0154 1.0027 0.9890 1.0068 1.0106 0.9978 0.9916 0.9897 0.9921 1.2697 1.1261 1.1324 1.1212 2.1144 2.0857 2.0972 3.1063 3.8025 3.7905 3.8339 3.9084 3.9152 3.8882 4.1996 3.9671 3.7552 4.4740 3.6240 4.0654 3.9804 3.9914 3.7115 3.8871 4.0054 3.6152 3.9922 3.9225 3.8223 3.8457 3.8865 1.0419 1.0267 1.0003 1.0007 1.0113 1.0002 1.0061 1.0010 1.0184 1.0157 1.0154 1.0027 0.9890 1.0068 1.0106 0.9978 0.9916 0.9897 0.9921 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.1213 1.1300 1.1280 1.1235 1.1275 0.8790 1.9277 0.9772 0.9377 3.0484 0.8984 0.9097 0.9547 0.9538 0.8540 1.0343 0.9978 1.0327 0.9975 0.9880 0.9942 0.9834 0.9930 0.9887 0.9876 1.8288 0.9336 1.0242 0.8826 0.9392 0.9834 1.3439 1.3809 1.3818 0.9708 1.4206 0.9841 1.3654 1.4398 0.9802 0.9826 1.3567 1.3421 1.4125 0.9948 1.4096 0.9748 1.3752 0.9920 1.4006 0.9817 0.9949 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 -0.029424271 -1928.215058603466 -22.26206 22.29304 0.03098 -14.03110 12.64211 -1.38899 -1.11494 2.00190 0.88696 1.64832 4.18969