Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 50 51 Cl S O O O O O O O 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 H H H H 1 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 419.7277999999997 AuxInfo=1/0/N:29,16,12,11,18,17,27,28,13,14,23,10,24,22,20,19,25,15,26,21,1,6,5,7,8,9,4,3,2/E:(25,26)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:52nClSOOO1OO1O1O1CCCCCC3CCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s10;s11;s3s12;s4s10;;;s16;s16;s5s15s17;s6s15s18;s7s15;;s4s22;s21;s2s22;s1s22s24;s24;s25s27;s2;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s23;s23;s27;s28;s29;s29;s29;s6;/rC:1.5129,.8476,.2852;-3.6124,-1.0046,-.5321;-3.0167,4.0207,-.2353;-1.2923,1.9653,.9639;1.9153,-1.8164,-1.9076;4.757,-2.4904,1.7672;2.3264,-2.1939,2.1621;-3.7002,-.2197,-1.7613;-4.2102,-2.3373,-.5292;-2.2429,4.2178,.9443;-1.8977,5.7068,.9902;-3.0023,6.3302,.1461;-3.2224,5.256,-.9048;-1.0049,3.3464,.9366;3.2496,-2.0607,.0099;5.5202,-1.5589,-1.647;4.2409,-2.0055,-2.3303;5.7304,-2.3462,-.3671;3.0309,-1.9326,-1.4329;4.529,-2.2928,.5068;2.1619,-1.9926,.9545;-.9953,-.1132,-.0674;-1.3798,1.3284,-.29;.7572,-1.7015,.5286;-1.8868,-1.1913,-.0847;.327,-.4122,.2524;-.1626,-2.7351,.5287;-1.4832,-2.4849,.2094;-4.3349,-.0946,.8105;-2.8611,3.9441,1.8094;-1.861,6.0877,2.0103;-.9202,5.891,.534;-2.7236,7.2894,-.2897;-3.9058,6.4799,.7413;-4.2286,5.2655,-1.3296;-2.5107,5.3693,-1.7318;-.3748,3.6007,.0741;-.4238,3.567,1.8373;6.372,-1.7016,-2.3114;5.4704,-.4919,-1.4174;4.3381,-3.0499,-2.6504;4.038,-1.4221,-3.2294;6.5942,-1.9877,.1954;5.9232,-3.4013,-.5961;-2.371,1.4265,-.7286;-.6887,1.7737,-1.0156;.153,-3.7437,.7607;-2.1882,-3.3034,.2006;-5.3963,.0177,.5857;-3.8795,.8877,.9129;-4.2126,-.661,1.7318;3.8768,-2.4496,2.2503; 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 1678 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 232 Dim 1243 ENuc 3295.9234006265 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 4.239e-06 Time for diagonalization 0.530 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.264 sec Total time needed 0.801 sec 17 16 8 8 8 8 8 8 8 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 1 1 1 1 419.7277999999997 AuxInfo=1/0/N:29,16,12,11,18,17,27,28,13,14,23,10,24,22,20,19,25,15,26,21,1,6,5,7,8,9,4,3,2/E:(25,26)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:52nClSOOO1OO1O1O1CCCCCC3CCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s10;s11;s3s12;s4s10;;;s16;s16;s5s15s17;s6s15s18;s7s15;;s4s22;s21;s2s22;s1s22s24;s24;s25s27;s2;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s23;s23;s27;s28;s29;s29;s29;s6;/rC:1.5129,.8476,.2852;-3.6124,-1.0046,-.5321;-3.0167,4.0207,-.2353;-1.2923,1.9653,.9639;1.9153,-1.8164,-1.9076;4.757,-2.4904,1.7672;2.3264,-2.1939,2.1621;-3.7002,-.2197,-1.7613;-4.2102,-2.3373,-.5292;-2.2429,4.2178,.9443;-1.8977,5.7068,.9902;-3.0023,6.3302,.1461;-3.2224,5.256,-.9048;-1.0049,3.3464,.9366;3.2496,-2.0607,.0099;5.5202,-1.5589,-1.647;4.2409,-2.0055,-2.3303;5.7304,-2.3462,-.3671;3.0309,-1.9326,-1.4329;4.529,-2.2928,.5068;2.1619,-1.9926,.9544;-.9953,-.1132,-.0674;-1.3798,1.3284,-.29;.7572,-1.7015,.5286;-1.8869,-1.1913,-.0847;.327,-.4122,.2524;-.1626,-2.7351,.5287;-1.4832,-2.4849,.2094;-4.3349,-.0946,.8105;-2.8611,3.9441,1.8094;-1.861,6.0877,2.0103;-.9202,5.891,.534;-2.7236,7.2894,-.2897;-3.9058,6.4799,.7413;-4.2286,5.2655,-1.3296;-2.5107,5.3693,-1.7318;-.3748,3.6007,.0741;-.4238,3.567,1.8373;6.372,-1.7016,-2.3114;5.4704,-.4919,-1.4174;4.3381,-3.0499,-2.6504;4.038,-1.4221,-3.2294;6.5942,-1.9877,.1954;5.9232,-3.4013,-.5961;-2.371,1.4265,-.7286;-.6887,1.7737,-1.0156;.153,-3.7437,.7607;-2.1882,-3.3034,.2006;-5.3963,.0177,.5857;-3.8795,.8877,.9129;-4.2126,-.661,1.7318;3.8768,-2.4496,2.2503; 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" 419.7277999999997 AuxInfo=1/0/N:29,16,12,11,18,17,27,28,13,14,23,10,24,22,20,19,25,15,26,21,1,6,5,7,8,9,4,3,2/E:(25,26)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:52nClSOOO1OO1O1O1CCCCCC3CCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s10;s11;s3s12;s4s10;;;s16;s16;s5s15s17;s6s15s18;s7s15;;s4s22;s21;s2s22;s1s22s24;s24;s25s27;s2;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s23;s23;s27;s28;s29;s29;s29;s6;/rC:1.5129,.8476,.2852;-3.6124,-1.0046,-.5321;-3.0167,4.0207,-.2353;-1.2923,1.9653,.9639;1.9153,-1.8164,-1.9076;4.757,-2.4904,1.7672;2.3264,-2.1939,2.1621;-3.7002,-.2197,-1.7613;-4.2102,-2.3373,-.5292;-2.2429,4.2178,.9443;-1.8977,5.7068,.9902;-3.0023,6.3302,.1461;-3.2224,5.256,-.9048;-1.0049,3.3464,.9366;3.2496,-2.0607,.0099;5.5202,-1.5589,-1.647;4.2409,-2.0055,-2.3303;5.7304,-2.3462,-.3671;3.0309,-1.9326,-1.4329;4.529,-2.2928,.5068;2.1619,-1.9926,.9545;-.9953,-.1132,-.0674;-1.3798,1.3284,-.29;.7572,-1.7015,.5286;-1.8868,-1.1913,-.0847;.327,-.4122,.2524;-.1626,-2.7351,.5287;-1.4832,-2.4849,.2094;-4.3349,-.0946,.8105;-2.8611,3.9441,1.8094;-1.861,6.0877,2.0103;-.9202,5.891,.534;-2.7236,7.2894,-.2897;-3.9058,6.4799,.7413;-4.2286,5.2655,-1.3296;-2.5107,5.3693,-1.7318;-.3748,3.6007,.0741;-.4238,3.567,1.8373;6.372,-1.7016,-2.3114;5.4704,-.4919,-1.4174;4.3381,-3.0499,-2.6504;4.038,-1.4221,-3.2294;6.5942,-1.9877,.1954;5.9232,-3.4013,-.5961;-2.371,1.4265,-.7286;-.6887,1.7737,-1.0156;.153,-3.7437,.7607;-2.1882,-3.3034,.2006;-5.3963,.0177,.5857;-3.8795,.8877,.9129;-4.2126,-.661,1.7318;3.8768,-2.4496,2.2503; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O C H 2.3800 2.4900 1.6280 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 2903 GEPOL Volume 2841.1265 GEPOL Surface-area 1514.1853 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.9s -2161.10750469 3295.92340063 -5457.03090532 -9523.52442677 4066.49352145 -0.05060332 -4315.17366104 2154.06615635 2.00326886 116.000141963042 116.000141963042 232.000283926085 -162.931834917758 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 1238 1239 1240 1241 1242 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.5105 -2425.8538 -524.8760 -523.7596 -523.6326 -523.3450 -523.3375 -523.2898 -522.9411 -282.9210 -282.9193 -282.3152 -281.9169 -281.1227 -281.0849 -280.9559 -280.8120 -280.7733 -280.7075 -280.5811 -280.3939 -280.3914 -280.3020 -280.0274 -280.0022 -279.7381 -279.6805 -279.4289 -279.3816 -260.7848 -223.5922 -199.6220 -199.3856 -199.3731 -167.9002 -167.8765 -167.8716 -33.5103 -33.4668 -32.1966 -31.8041 -31.6710 -31.3273 -30.5740 -28.2398 -26.6369 -26.3695 -25.3856 -24.6264 -24.4540 -24.3415 -23.9063 -23.6961 -23.3663 -22.3620 -21.7593 -20.8733 -20.7360 -19.8386 -19.6188 -19.5064 -19.1566 -18.7866 -18.4813 -18.3591 -17.5334 -17.1596 -16.9265 -16.7721 -16.4183 -16.2725 -16.2101 -16.1162 -15.9630 -15.8086 -15.6002 -15.5429 -15.1940 -15.0702 -14.9438 -14.7801 -14.5816 -14.5557 -14.4719 -14.3445 -14.2039 -14.0321 -14.0073 -13.8469 -13.7028 -13.5904 -13.4800 -13.2259 -12.9833 -12.6247 -12.5226 -12.3595 -12.2093 -12.1200 -12.0818 -12.0396 -11.8071 -11.7534 -11.5988 -11.4205 -11.3535 -11.2867 -11.2213 -10.8814 -10.5971 -10.1635 -9.8593 -9.5796 -9.4996 -9.2284 -9.1833 0.1401 0.5707 0.9171 1.3104 2.8136 3.2343 3.3384 3.5632 3.7849 3.8664 4.1603 4.2270 4.3086 4.3360 4.4298 4.4682 4.5487 4.7177 4.7689 4.8724 4.9380 4.9887 5.1036 5.1952 5.3573 5.3985 5.5769 5.6435 5.7447 5.8325 5.9246 6.0059 6.0489 6.2741 6.3194 6.4339 6.5294 6.6218 6.7120 6.7740 6.8491 6.9594 7.0599 7.2214 7.3135 7.5578 7.5885 7.6586 7.8235 8.0188 8.1161 8.1202 8.1784 8.2299 8.4676 8.5377 8.5650 8.6106 8.7637 8.8906 8.9719 9.0504 9.1253 9.2770 9.3633 9.4819 9.7585 9.8341 10.0130 10.0595 10.1730 10.2221 10.4943 10.5348 10.6098 10.6412 10.8388 10.9390 11.0720 11.1338 11.1858 11.3102 11.4805 11.5039 11.7032 11.7570 11.9143 11.9341 12.1338 12.1959 12.3142 12.3809 12.4572 12.5481 12.6017 12.6755 12.7911 12.9049 13.0296 13.0657 13.1630 13.2724 13.3345 13.4415 13.5167 13.5382 13.6305 13.7222 13.7614 13.8528 13.9500 13.9699 14.0637 14.1233 14.2029 14.2602 14.3224 14.3627 14.4077 14.4727 14.6209 14.6529 14.7473 14.7705 14.8306 14.9541 15.0458 15.1055 15.1393 15.2695 15.2943 15.4414 15.5104 15.5906 15.6820 15.8203 15.9080 16.0248 16.0837 16.2580 16.3471 16.4073 16.5081 16.6518 16.7072 16.9062 17.0735 17.2349 17.4417 17.4550 17.5881 17.6309 17.7395 17.8395 17.9523 18.2112 18.3766 18.5238 18.8059 18.8677 18.9124 18.9827 19.1750 19.2745 19.3549 19.8025 19.8925 19.9699 20.0533 20.1456 20.2008 20.3291 20.5679 20.6063 20.7210 20.7901 20.9807 21.0188 21.1420 21.2254 21.5797 21.6005 21.8389 22.1012 22.1663 22.3775 22.5020 22.6311 22.8307 22.9626 23.0737 23.1627 23.2134 23.2525 23.3404 23.7080 23.7247 23.8311 23.9759 24.0750 24.1490 24.3067 24.4730 24.5380 24.6231 24.6675 24.8851 24.9433 25.0128 25.0642 25.2253 25.3350 25.4017 25.4730 25.6240 25.7295 25.7704 25.9450 26.1277 26.1646 26.2818 26.3938 26.6622 26.7348 26.7923 27.0158 27.0660 27.0818 27.3393 27.4026 27.6268 27.7669 27.9125 28.0092 28.1980 28.3415 28.4242 28.6068 28.7029 28.8666 29.0602 29.2278 29.3336 29.4610 29.5305 29.5818 29.7644 29.9473 30.1500 30.2264 30.3282 30.6303 30.7521 30.8129 30.9119 31.0659 31.2178 31.2768 31.3469 31.4159 31.5633 31.7744 31.8114 32.0924 32.1317 32.3830 32.4860 32.6617 32.8190 32.8438 33.0091 33.0596 33.1973 33.2400 33.3956 33.5408 33.6338 33.8378 34.0118 34.1538 34.3531 34.4252 34.7033 34.7475 34.9607 35.1032 35.1636 35.4345 35.4982 35.6126 35.6919 35.8499 35.9416 36.1639 36.3171 36.3313 36.5097 36.6416 36.7361 36.7760 36.9182 37.0714 37.1206 37.2214 37.6080 37.6326 37.7893 37.8340 38.1660 38.1704 38.3561 38.5389 38.7053 38.8049 39.0524 39.0995 39.1620 39.3845 39.5208 39.7027 39.8004 39.9882 40.0340 40.0660 40.1576 40.3976 40.6211 40.7484 40.8462 40.9371 41.0286 41.1521 41.3311 41.5545 41.6198 41.7029 41.7677 41.8309 41.9854 42.0972 42.2985 42.3306 42.3534 42.5792 42.6088 42.7178 42.8546 42.9600 43.0761 43.3321 43.4022 43.4674 43.5063 43.6633 43.8067 43.8975 44.0316 44.0936 44.3330 44.6204 44.7839 44.9390 45.0118 45.2384 45.4638 45.5472 45.7071 45.9012 46.0037 46.1950 46.4296 46.4416 46.5290 46.6185 46.7430 46.8151 47.0016 47.1532 47.2568 47.3880 47.4671 47.7798 47.8891 48.0853 48.2203 48.4287 48.5866 48.7012 48.8422 49.1784 49.2394 49.3351 49.6172 49.7410 49.9541 50.0813 50.2368 50.5375 50.6975 50.8038 50.8524 51.3091 51.4542 51.6506 51.8853 52.0762 52.3674 52.4280 52.8398 52.8792 53.1422 53.3256 53.4433 53.7288 53.7570 54.1708 54.2294 54.2963 54.4872 54.7955 54.9619 55.0323 55.5774 55.8616 55.9531 55.9962 56.3164 56.5337 56.6829 57.0400 57.0651 57.3417 57.5557 57.8305 57.9512 58.1678 58.3648 58.4963 58.6705 58.8478 58.9713 59.1121 59.1336 59.2438 59.6088 59.6645 59.8666 60.2062 60.3647 60.5279 60.6245 61.0387 61.0698 61.2269 61.4623 61.6753 61.7639 61.9570 62.2037 62.3026 62.6399 62.7420 62.9392 63.0724 63.3197 63.5314 63.8179 63.8687 64.0146 64.0912 64.1468 64.3476 64.7257 64.8487 65.1190 65.2001 65.2836 65.4944 65.8978 66.0035 66.2461 66.2710 66.4699 66.6831 66.7119 66.8787 67.0888 67.2236 67.6685 67.7774 68.0531 68.2601 68.3391 68.5302 68.7290 69.0755 69.2864 69.7488 69.8797 70.0363 70.4088 70.4366 70.7279 70.8434 71.2069 71.2706 71.4476 71.9252 72.0764 72.2044 72.3436 72.4495 72.6572 72.7965 72.8603 73.0711 73.0828 73.6379 73.7201 73.9350 74.1088 74.1751 74.2701 74.3704 74.5058 74.8434 74.9614 75.0863 75.1919 75.3895 75.4550 75.6675 75.9387 76.0654 76.1873 76.3954 76.5111 76.5321 77.0645 77.1712 77.4526 77.6642 77.7291 78.0395 78.1528 78.2989 78.5406 78.6945 78.8613 78.9447 79.0523 79.1105 79.3384 79.4286 79.5593 79.6377 79.9540 80.3139 80.3527 80.5911 80.7171 80.9192 81.0200 81.1480 81.2814 81.3198 81.5363 81.5937 81.7571 81.9180 82.1969 82.2284 82.3352 82.4591 82.4863 82.5472 82.7075 82.7444 82.8649 83.0349 83.1923 83.2767 83.4361 83.4913 83.6748 83.7706 83.8993 84.0055 84.2440 84.4723 84.6290 84.7459 84.8390 84.9337 85.1466 85.3403 85.4368 85.5328 85.6845 85.8297 86.0194 86.0846 86.2672 86.3708 86.4592 86.6824 86.7161 86.8638 86.9629 87.1091 87.1620 87.3373 87.4325 87.5512 87.7328 87.8080 87.8996 87.9513 88.2253 88.3227 88.4314 88.5538 88.6186 88.8013 88.9446 89.1076 89.2128 89.2651 89.3145 89.4050 89.5563 89.5876 89.8378 89.8849 89.9955 90.0282 90.1016 90.2221 90.3192 90.5151 90.5705 90.6572 90.6656 90.8777 90.9449 91.0872 91.4814 91.5873 91.6640 91.7374 91.9143 92.0939 92.2186 92.2643 92.4135 92.8255 92.8670 93.0521 93.0915 93.3727 93.5397 93.6592 93.6971 93.8943 93.9145 94.1910 94.2174 94.4456 94.5936 94.9688 95.0661 95.1306 95.2132 95.2387 95.3894 95.4550 95.7150 95.9549 96.1810 96.2151 96.3158 96.3481 96.5920 96.7766 96.9102 97.0285 97.2468 97.3236 97.4052 97.4751 97.7263 97.8670 97.9419 98.2037 98.2780 98.4938 98.5967 98.6905 98.8220 98.9473 99.0162 99.2079 99.3492 99.6265 99.7012 99.8439 100.0161 100.0861 100.2056 100.3284 100.3972 100.5330 100.6968 100.8982 100.9314 101.2132 101.4638 101.5447 101.6418 101.9158 102.0230 102.1604 102.2815 102.3671 102.4450 102.6197 102.8470 102.9390 103.1360 103.3051 103.4963 103.6487 103.7251 103.8000 104.0254 104.0575 104.2223 104.3743 104.5635 104.8968 104.9565 105.0569 105.2089 105.4688 105.6553 105.8785 105.9555 106.1420 106.2970 106.4530 106.6558 106.8283 107.0268 107.1273 107.3938 107.4912 107.6562 107.8542 107.9270 108.0635 108.2232 108.4470 108.6602 108.6997 108.8457 109.0143 109.1429 109.2817 109.6708 109.7168 109.9647 110.0294 110.2269 110.2613 110.4035 110.5880 110.6438 110.8762 111.0460 111.1819 111.2635 111.3829 111.4418 111.6561 111.8296 112.0811 112.1214 112.4945 112.6745 112.9105 112.9983 113.1481 113.3443 113.4317 113.5341 113.5551 113.7641 114.0299 114.1153 114.2788 114.5812 114.6977 114.8308 115.0690 115.1699 115.2660 115.6550 115.8024 115.9399 115.9490 116.1043 116.2435 116.4245 116.6118 116.6479 116.7765 117.0502 117.1226 117.2661 117.3525 117.4025 117.6223 117.7845 117.9639 118.1787 118.2911 118.5308 118.6349 118.7461 118.8002 118.9686 119.0649 119.2177 119.4411 119.5367 119.7558 119.9334 119.9850 120.1815 120.2958 120.6443 120.8064 120.9560 121.0324 121.2270 121.4300 121.6140 121.7725 122.0424 122.1305 122.1854 122.2112 122.5184 122.6694 122.8197 122.9320 123.6219 123.7367 123.9433 124.1529 124.3172 124.8703 125.0724 125.1108 125.2754 125.4997 125.6432 125.8280 126.1674 126.2330 126.8041 126.8906 127.0202 127.1366 127.4905 127.5906 127.9021 128.4848 128.6306 128.8161 129.0752 129.1758 129.3121 129.4720 129.5012 129.9119 130.1857 130.2417 130.4536 130.7314 130.8528 131.0843 131.2337 131.4517 131.6797 132.2467 132.6661 132.9141 133.1642 133.3618 133.5692 133.6867 133.7904 134.1758 134.5823 134.9396 135.1448 135.3454 135.4969 135.6629 135.8338 136.0499 136.1135 136.3853 136.6977 136.8918 136.9241 137.4439 137.9014 138.2072 138.2951 138.4976 138.6848 138.7355 138.8158 139.3030 139.5702 139.6222 139.7706 140.0074 140.1996 140.5767 140.8624 141.1687 142.1586 142.2535 142.3190 142.4031 142.4760 142.5797 142.7866 142.8082 142.9408 143.0479 143.3846 143.5298 143.6038 143.9247 144.1217 144.1711 144.5665 144.6670 144.9067 145.1194 145.3619 145.3832 145.5052 145.6149 146.0635 146.2660 146.5116 146.7694 146.7767 147.2175 147.3088 147.4095 147.7291 148.0881 148.2947 148.5077 148.9258 148.9947 149.2366 149.5309 149.6936 150.2603 150.4730 150.5888 150.8904 151.2256 151.4840 151.5784 151.7927 152.0452 152.4863 152.6073 152.9857 153.1123 153.3035 153.3914 153.4468 153.6278 153.7152 153.8973 153.9476 154.1698 154.3669 154.4824 154.7975 155.2671 155.3229 155.3455 155.6025 156.1088 156.4203 156.7489 156.8493 157.2046 157.2503 157.5566 157.7513 158.4010 158.4649 158.6056 159.1398 159.3246 159.4111 159.7092 159.8454 160.2486 160.8077 161.0811 162.7231 163.9879 164.3951 165.3023 166.3550 166.4134 167.2892 168.4455 169.0322 170.0704 170.5642 170.8182 171.2035 172.9709 173.3454 174.0376 174.7563 174.9784 175.1950 175.4905 175.7282 176.6949 177.3041 177.5214 178.7974 179.0296 179.4032 181.3956 182.6180 184.4191 184.8046 185.0760 185.5142 186.4123 186.7340 186.9629 187.2646 188.0416 188.8287 188.9211 189.1408 189.1833 189.6151 190.4655 190.6024 191.1857 191.6212 191.9779 195.5253 196.0000 196.3952 196.5469 197.3023 197.7447 198.0166 200.9293 201.0110 201.3549 202.7547 204.4761 205.6536 206.7979 212.1496 212.2288 213.9471 224.1639 224.8668 225.9054 228.9280 230.8749 262.0355 263.3918 274.8909 296.2386 301.6429 313.9912 609.3898 611.4697 623.9248 628.2518 630.0528 632.1719 633.2381 634.9636 636.0340 637.0238 638.0624 639.7316 639.8578 640.6153 640.6752 641.0793 642.0878 643.1739 643.5816 645.8519 653.1686 720.0948 1192.7865 1198.2060 1198.7968 1200.8799 1203.8575 1211.1368 1213.1523 -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 50 51 Cl S O O O O O O O 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 H H H H -0.069102 0.858646 -0.397682 -0.364630 -0.459985 -0.303928 -0.433620 -0.540800 -0.552915 0.165007 -0.181368 -0.130353 0.026745 0.007106 -0.317550 -0.133218 -0.100933 -0.089290 0.325132 0.313221 0.357972 -0.011055 -0.087107 0.136342 0.011524 -0.049233 -0.142321 -0.107332 -0.241433 0.083889 0.085245 0.085663 0.079892 0.078906 0.083078 0.072301 0.072747 0.094537 0.082951 0.084996 0.103581 0.087374 0.100073 0.111660 0.093959 0.131896 0.147473 0.155803 0.139067 0.129070 0.142516 0.265484 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 Cl S O O O O O O O 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 H H H H 17.0691 15.1414 8.3977 8.3646 8.4600 8.3039 8.4336 8.5408 8.5529 5.8350 6.1814 6.1304 5.9733 5.9929 6.3175 6.1332 6.1009 6.0893 5.6749 5.6868 5.6420 6.0111 6.0871 5.8637 5.9885 6.0492 6.1423 6.1073 6.2414 0.9161 0.9148 0.9143 0.9201 0.9211 0.9169 0.9277 0.9273 0.9055 0.9170 0.9150 0.8964 0.9126 0.8999 0.8883 0.9060 0.8681 0.8525 0.8442 0.8609 0.8709 0.8575 0.7345 17.0000 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 -0.0691 0.8586 -0.3977 -0.3646 -0.4600 -0.3039 -0.4336 -0.5408 -0.5529 0.1650 -0.1814 -0.1304 0.0267 0.0071 -0.3175 -0.1332 -0.1009 -0.0893 0.3251 0.3132 0.3580 -0.0111 -0.0871 0.1363 0.0115 -0.0492 -0.1423 -0.1073 -0.2414 0.0839 0.0852 0.0857 0.0799 0.0789 0.0831 0.0723 0.0727 0.0945 0.0830 0.0850 0.1036 0.0874 0.1001 0.1117 0.0940 0.1319 0.1475 0.1558 0.1391 0.1291 0.1425 0.2655 1.2765 5.5358 1.9610 1.8842 2.0317 2.2604 2.0786 1.9072 1.9286 3.8589 3.9645 3.9174 3.9644 3.9350 3.4967 3.9214 3.9052 3.9415 3.9210 3.8892 3.8021 3.7280 3.8964 3.5560 3.7358 4.0331 4.0436 3.9361 3.8709 1.0065 1.0158 1.0090 1.0159 1.0076 0.9914 0.9877 1.0060 1.0032 1.0132 1.0089 1.0070 1.0285 1.0215 1.0068 1.0504 0.9968 1.0043 1.0185 1.0136 1.0148 1.0087 1.0649 1.2765 5.5358 1.9610 1.8842 2.0317 2.2604 2.0786 1.9072 1.9286 3.8589 3.9645 3.9174 3.9644 3.9350 3.4967 3.9214 3.9052 3.9415 3.9210 3.8892 3.8021 3.7280 3.8964 3.5560 3.7358 4.0331 4.0436 3.9361 3.8709 1.0065 1.0158 1.0090 1.0159 1.0076 0.9914 0.9877 1.0060 1.0032 1.0132 1.0089 1.0070 1.0285 1.0215 1.0068 1.0504 0.9968 1.0043 1.0185 1.0136 1.0148 1.0087 1.0649 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.1223 1.7585 1.7865 0.9037 0.9366 0.9380 0.9732 0.9234 0.9064 1.8952 1.3603 0.8228 1.7657 0.2001 0.9530 0.9609 0.9779 0.9411 0.9936 1.0139 0.9683 0.9950 1.0014 0.9804 0.9875 1.0005 0.9756 0.9889 1.3654 1.1301 0.9195 0.9279 1.0027 1.0054 1.0225 0.9755 0.9907 1.0132 0.9907 0.9665 0.8792 0.8886 1.3396 1.4226 1.0114 0.9925 1.2965 1.3811 1.3810 1.4617 0.9896 0.9476 0.9503 0.9459 0.9532 0 25 1 7 1 8 1 24 1 28 2 9 2 12 3 13 3 22 4 18 5 19 5 51 6 20 6 51 9 10 9 13 9 29 10 11 10 30 10 31 11 12 11 32 11 33 12 34 12 35 13 36 13 37 14 18 14 19 14 20 15 16 15 17 15 38 15 39 16 18 16 40 16 41 17 19 17 42 17 43 20 23 21 22 21 24 21 25 22 44 22 45 23 25 23 26 24 27 26 27 26 46 27 47 28 48 28 49 28 50 -0.029356365 -2161.136861056503 -2.71725 6.03997 3.32273 25.61405 -24.04331 1.57074 -1.68802 2.88201 1.19398 3.86437 9.82244