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:.7928,.1983,-1.5545;-4.1244,-1.5019,.2399;-.8385,5.1311,-.4914;-1.7152,1.6369,-.3092;1.365,-.2088,1.765;4.5635,-2.6181,-.6642;2.1667,-3.2692,-.8363;-4.685,-1.2199,-1.0792;-4.5803,-2.7041,.9316;-1.0314,3.8683,.1332;.3241,3.4896,.7238;1.2927,4.1411,-.2561;.5514,5.4204,-.6137;-1.5401,2.8929,-.9211;2.8527,-1.3895,.3875;4.7485,.6934,.7828;3.5822,.6317,1.7507;5.2757,-.7038,.507;2.4928,-.3171,1.3161;4.1851,-1.61,.059;1.8587,-2.262,-.192;-1.5859,-.6691,-.6047;-2.1259,.6136,-1.1846;.3947,-1.9863,-.0586;-2.3401,-1.6105,.1025;-.2129,-.8965,-.6668;-.3915,-2.9021,.6193;-1.7577,-2.7141,.7069;-4.4117,-.1193,1.3187;-1.7931,3.9753,.9132;.4333,3.9324,1.7172;.4612,2.4143,.8296;1.44,3.5104,-1.135;2.2732,4.3392,.1762;.8193,6.2299,.0741;.7599,5.766,-1.6286;-2.4849,3.2654,-1.3406;-.8239,2.8216,-1.7514;4.4335,1.1575,-.1547;5.5453,1.314,1.1917;3.135,1.6155,1.9054;3.9295,.2913,2.7334;5.7167,-1.1336,1.4144;6.063,-.6992,-.2493;-3.2103,.6036,-1.3008;-1.7207,.7558,-2.1933;.0628,-3.7614,1.0945;-2.3567,-3.4319,1.2482;-4.0085,.7985,.8978;-3.9506,-.3202,2.284;-5.4917,-.0241,1.4385;3.7488,-3.1587,-.8896; 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 3400.0685978818 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 4.055e-06 Time for diagonalization 0.528 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.263 sec Total time needed 0.798 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:.7928,.1983,-1.5545;-4.1244,-1.5019,.2399;-.8385,5.1311,-.4914;-1.7152,1.6369,-.3092;1.365,-.2088,1.765;4.5635,-2.6181,-.6642;2.1667,-3.2692,-.8363;-4.685,-1.2199,-1.0792;-4.5803,-2.7041,.9316;-1.0314,3.8683,.1332;.3241,3.4896,.7238;1.2927,4.1411,-.2561;.5514,5.4204,-.6137;-1.5401,2.8929,-.9211;2.8527,-1.3895,.3875;4.7485,.6934,.7828;3.5822,.6317,1.7507;5.2757,-.7038,.507;2.4928,-.3171,1.3161;4.1851,-1.61,.059;1.8587,-2.262,-.192;-1.5859,-.6691,-.6047;-2.1259,.6136,-1.1846;.3947,-1.9863,-.0586;-2.3401,-1.6105,.1025;-.2129,-.8965,-.6668;-.3915,-2.9021,.6193;-1.7577,-2.7141,.7069;-4.4117,-.1193,1.3187;-1.7931,3.9753,.9132;.4333,3.9324,1.7172;.4612,2.4143,.8296;1.44,3.5104,-1.135;2.2732,4.3392,.1762;.8193,6.2299,.0741;.7599,5.766,-1.6286;-2.4849,3.2654,-1.3406;-.8239,2.8216,-1.7514;4.4335,1.1575,-.1547;5.5453,1.314,1.1917;3.135,1.6155,1.9054;3.9295,.2913,2.7334;5.7167,-1.1336,1.4144;6.063,-.6992,-.2493;-3.2103,.6036,-1.3008;-1.7207,.7558,-2.1933;.0628,-3.7614,1.0945;-2.3567,-3.4319,1.2482;-4.0085,.7985,.8978;-3.9506,-.3202,2.284;-5.4917,-.0241,1.4385;3.7488,-3.1587,-.8896; 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:.7928,.1983,-1.5545;-4.1244,-1.5019,.2399;-.8385,5.1311,-.4914;-1.7152,1.6369,-.3092;1.365,-.2088,1.765;4.5635,-2.6181,-.6642;2.1667,-3.2692,-.8363;-4.685,-1.2199,-1.0792;-4.5803,-2.7041,.9316;-1.0314,3.8683,.1332;.3241,3.4896,.7238;1.2927,4.1411,-.2561;.5514,5.4204,-.6137;-1.5401,2.8929,-.9211;2.8527,-1.3895,.3875;4.7485,.6934,.7828;3.5822,.6317,1.7507;5.2757,-.7038,.507;2.4928,-.3171,1.3161;4.1851,-1.61,.059;1.8587,-2.262,-.192;-1.5859,-.6691,-.6047;-2.1259,.6136,-1.1846;.3947,-1.9863,-.0586;-2.3401,-1.6105,.1025;-.2129,-.8965,-.6668;-.3915,-2.9021,.6193;-1.7577,-2.7141,.7069;-4.4117,-.1193,1.3187;-1.7931,3.9753,.9132;.4333,3.9324,1.7172;.4612,2.4143,.8296;1.44,3.5104,-1.135;2.2732,4.3392,.1762;.8193,6.2299,.0741;.7599,5.766,-1.6286;-2.4849,3.2654,-1.3406;-.8239,2.8216,-1.7514;4.4335,1.1575,-.1547;5.5453,1.314,1.1917;3.135,1.6155,1.9054;3.9295,.2913,2.7334;5.7167,-1.1336,1.4144;6.063,-.6992,-.2493;-3.2103,.6036,-1.3008;-1.7207,.7558,-2.1933;.0628,-3.7614,1.0945;-2.3567,-3.4319,1.2482;-4.0085,.7985,.8978;-3.9506,-.3202,2.284;-5.4917,-.0241,1.4385;3.7488,-3.1587,-.8896; 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 2879 GEPOL Volume 2830.5278 GEPOL Surface-area 1483.2774 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -2161.10589165 3400.06859788 -5561.17448953 -9730.19250008 4169.01801055 -0.04838644 -4315.16350478 2154.05761313 2.00327209 115.999990472090 115.999990472090 231.999980944180 -162.931765355538 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 -2765.5539 -2425.8891 -524.8820 -523.7742 -523.7151 -523.3835 -523.3699 -523.3271 -522.9625 -282.9329 -282.9029 -282.3311 -281.9838 -281.1984 -281.1381 -281.0059 -280.8443 -280.8355 -280.6831 -280.5862 -280.4276 -280.4252 -280.3509 -280.0172 -280.0138 -279.7461 -279.7050 -279.3663 -279.3250 -260.8293 -223.6274 -199.6665 -199.4308 -199.4166 -167.9361 -167.9110 -167.9068 -33.5068 -33.5003 -32.2080 -31.8539 -31.6861 -31.4259 -30.6130 -28.2893 -26.6842 -26.3779 -25.4232 -24.6314 -24.4657 -24.3085 -23.9225 -23.6775 -23.3746 -22.3197 -21.7750 -20.8867 -20.8227 -19.8630 -19.6454 -19.5537 -19.0680 -18.8002 -18.4913 -18.3684 -17.5632 -17.1862 -16.9122 -16.7384 -16.4369 -16.3409 -16.2731 -16.1491 -16.0126 -15.8141 -15.6236 -15.4586 -15.2579 -15.0978 -14.9635 -14.7899 -14.6204 -14.5907 -14.4630 -14.3789 -14.3582 -14.1963 -14.0333 -13.8662 -13.7008 -13.5568 -13.3769 -13.2584 -12.9923 -12.7790 -12.5816 -12.3099 -12.2155 -12.1646 -12.0824 -12.0229 -11.8370 -11.7388 -11.6851 -11.4704 -11.3006 -11.1957 -11.1685 -10.9338 -10.6170 -10.0129 -9.9005 -9.5524 -9.4743 -9.4638 -9.2519 -0.0244 0.6221 0.8412 1.3530 2.5946 3.1215 3.3328 3.6129 3.7723 3.8706 3.9762 4.1159 4.2049 4.2497 4.3374 4.4988 4.5802 4.7160 4.7306 4.7680 4.9579 5.0045 5.2923 5.3897 5.4840 5.5295 5.5609 5.6862 5.7501 5.8403 5.9085 5.9612 6.0965 6.3200 6.3913 6.5151 6.5444 6.6136 6.7471 6.8200 6.9354 7.0990 7.2400 7.3785 7.4899 7.6422 7.7049 7.8296 7.9570 8.0291 8.1267 8.2313 8.3097 8.3826 8.5228 8.5601 8.6447 8.8704 8.9347 9.0233 9.1372 9.2164 9.2943 9.4900 9.5258 9.6847 9.7460 9.8712 10.0032 10.0859 10.2473 10.2916 10.3894 10.5234 10.5709 10.7158 10.8167 10.8612 11.1353 11.2078 11.3222 11.3773 11.4887 11.5929 11.6310 11.7319 11.8824 11.9188 12.1138 12.1579 12.3526 12.4641 12.5173 12.6104 12.6739 12.7384 12.8005 12.9343 13.0056 13.1271 13.2188 13.3792 13.4577 13.5350 13.5862 13.6079 13.7363 13.7949 13.8556 14.0021 14.0702 14.1707 14.2536 14.3404 14.3849 14.4036 14.5265 14.6118 14.6552 14.7802 14.8440 14.8964 14.9194 14.9949 15.0696 15.1113 15.1613 15.3131 15.3380 15.5771 15.6200 15.6711 15.7969 15.9409 15.9813 16.0284 16.1541 16.2351 16.2894 16.5177 16.6019 16.6328 16.7724 17.0104 17.0528 17.1581 17.2666 17.4108 17.5525 17.6338 17.8022 17.9145 17.9624 18.0774 18.1791 18.2682 18.4795 18.4857 18.5914 18.8044 18.9223 18.9889 19.2124 19.3264 19.5459 19.7740 19.8636 19.9341 20.0623 20.1253 20.2099 20.3904 20.5278 20.8196 20.8294 20.9411 20.9950 21.0984 21.3557 21.3886 21.7802 21.8631 21.9138 21.9671 22.1726 22.2717 22.4752 22.6295 22.8616 22.9056 23.0923 23.2059 23.2936 23.4463 23.5648 23.8102 23.8222 23.9700 24.0608 24.1184 24.2535 24.4209 24.5179 24.6329 24.7596 24.8594 25.0680 25.1719 25.3391 25.4739 25.4945 25.6184 25.7253 25.8094 25.9305 26.0246 26.1333 26.3103 26.3523 26.5345 26.5953 26.7420 26.8231 26.8984 27.1258 27.1911 27.3553 27.3962 27.4637 27.6680 27.7948 27.9178 28.1347 28.2166 28.3279 28.5187 28.6846 28.7671 28.8295 28.9748 29.2832 29.3384 29.4250 29.5951 29.7974 29.9029 29.9913 30.1658 30.2187 30.4944 30.5942 30.6217 30.7227 30.9092 31.0482 31.1574 31.2743 31.3709 31.4286 31.5897 31.7346 31.8461 32.0262 32.0554 32.1085 32.4118 32.4357 32.6100 32.8020 32.8709 33.1943 33.2976 33.3405 33.4972 33.6486 33.7823 33.8943 34.1041 34.1547 34.4426 34.6792 34.7090 34.9093 35.1132 35.1373 35.2124 35.4483 35.5256 35.6438 35.7032 35.9761 36.0640 36.1659 36.3708 36.4595 36.5074 36.5962 36.7916 36.9092 36.9560 37.0632 37.1547 37.3401 37.5220 37.6091 37.7880 37.8389 38.1107 38.2001 38.3056 38.4510 38.5579 38.6881 38.7800 38.9505 39.0224 39.1348 39.4399 39.4965 39.6428 39.7027 39.9223 40.0769 40.1497 40.3076 40.4201 40.6491 40.8181 40.9657 41.1129 41.1217 41.3602 41.4483 41.6278 41.7247 41.8924 41.9227 42.0841 42.1504 42.3324 42.3977 42.4351 42.5038 42.5695 42.6517 42.8047 42.9974 43.2017 43.2329 43.3114 43.3698 43.4532 43.6206 43.8171 44.0908 44.1929 44.2706 44.4067 44.6728 44.7111 44.8995 45.1313 45.1733 45.3066 45.4207 45.6178 45.7123 45.8276 46.0270 46.0707 46.3893 46.5561 46.6184 46.7368 46.8295 47.0007 47.1513 47.2354 47.5152 47.5663 47.7136 47.8175 48.0651 48.1136 48.5162 48.6834 48.7308 48.9301 49.1625 49.2407 49.4377 49.6069 49.8166 49.9934 50.0557 50.1041 50.3371 50.5735 50.8219 50.9060 51.4136 51.5787 51.7504 51.9933 52.1990 52.5858 52.6038 52.6871 52.8033 53.1486 53.3717 53.4819 53.6393 53.7509 54.0142 54.2718 54.4920 54.5775 54.7984 55.1791 55.2281 55.4393 55.7356 55.9154 56.1555 56.3065 56.5114 56.6624 56.9056 57.0507 57.1810 57.4096 57.5937 57.8283 57.9102 58.4020 58.5094 58.6074 58.7516 58.9091 59.0056 59.0858 59.2823 59.4975 59.6085 59.9619 60.0162 60.1739 60.2976 60.5617 60.6799 60.9076 61.0443 61.2310 61.2955 61.5145 61.7028 61.8890 62.0007 62.3123 62.3719 62.7107 62.8948 63.0685 63.3861 63.5881 63.6727 63.7310 64.0220 64.0766 64.3175 64.5269 64.8071 65.0314 65.1508 65.3232 65.3880 65.6489 65.8406 65.9661 66.1572 66.3004 66.4593 66.6025 66.9577 66.9585 67.1850 67.4405 67.8805 67.8914 68.0853 68.2510 68.5818 68.8539 69.0543 69.3599 69.5070 69.6879 69.8352 70.2157 70.3514 70.6234 70.9898 71.1035 71.2102 71.3719 71.6963 71.7553 72.1001 72.3521 72.5712 72.7030 72.7784 73.0550 73.0934 73.3600 73.4800 73.7879 74.0122 74.0781 74.1768 74.2474 74.3055 74.6435 74.6864 74.7726 75.1106 75.2202 75.2855 75.4140 75.5999 75.7497 75.9534 76.2530 76.3470 76.7939 76.9667 77.1267 77.2869 77.4318 77.5572 77.6874 77.8213 78.0100 78.2101 78.3713 78.5669 78.6530 78.9483 79.0749 79.1833 79.2128 79.2883 79.4624 79.8872 80.0022 80.1055 80.1972 80.3499 80.5050 80.6736 80.8620 80.9059 80.9688 81.1024 81.2599 81.4696 81.5089 81.6653 81.6778 81.9065 82.0652 82.1492 82.4989 82.5659 82.7042 82.8627 82.8768 83.0746 83.1398 83.2685 83.4080 83.5456 83.8528 83.9159 84.2718 84.3239 84.3665 84.5333 84.6348 84.7188 84.7751 85.0840 85.1933 85.3640 85.5766 85.6965 85.7745 85.8396 85.9339 86.0502 86.0530 86.2312 86.2918 86.7243 86.8197 86.8284 86.9562 87.0925 87.1560 87.4461 87.5408 87.5615 87.7296 87.7932 87.9692 88.0457 88.0779 88.2388 88.3849 88.4634 88.6304 88.6855 88.7127 88.8203 88.8312 89.0849 89.1962 89.2525 89.4859 89.5797 89.6348 89.7783 89.8792 89.9334 90.0646 90.2445 90.3527 90.4604 90.5107 90.7050 90.7978 90.8832 91.0824 91.2957 91.3650 91.3871 91.7120 91.9438 92.0238 92.2275 92.3705 92.5213 92.5391 92.6945 92.8220 92.8750 93.1422 93.2347 93.3775 93.5101 93.7217 93.7474 93.9704 94.0627 94.2260 94.3476 94.4988 94.6273 94.7773 94.9015 95.1041 95.2329 95.3567 95.4477 95.6046 95.8452 95.9591 96.1055 96.2382 96.3217 96.5872 96.7110 96.7622 96.9985 97.0859 97.1748 97.3778 97.5136 97.6842 97.8276 97.9342 98.1596 98.1785 98.3211 98.5458 98.6357 98.7406 98.9204 98.9690 99.2360 99.3904 99.4322 99.6166 99.7837 99.8755 100.0432 100.2433 100.2788 100.3174 100.5766 100.6763 100.7898 100.9470 101.1908 101.3596 101.5807 101.6722 101.8113 101.8790 101.9997 102.2123 102.3340 102.3986 102.5974 102.6399 102.8962 103.0342 103.2211 103.3893 103.4085 103.5754 103.8958 103.9689 104.1403 104.2003 104.3698 104.4930 104.6278 104.8072 104.8376 105.0682 105.1292 105.3878 105.5185 105.7059 105.7813 106.0356 106.2563 106.3490 106.6682 106.7793 106.9125 107.0747 107.2265 107.3984 107.5485 107.7014 107.9007 108.0601 108.3663 108.5177 108.5509 108.9334 108.9703 109.0756 109.2616 109.4679 109.4760 109.8217 109.9540 110.1095 110.3482 110.3704 110.5345 110.7021 110.7685 110.8780 111.2570 111.4247 111.5564 111.6528 112.0170 112.0499 112.1962 112.2631 112.5530 112.5944 112.7348 112.9151 113.0991 113.1474 113.3417 113.3558 113.5408 113.9077 114.0360 114.1626 114.2653 114.3331 114.6276 114.7002 114.9958 115.1287 115.2796 115.3677 115.6927 115.7099 115.8339 116.0222 116.1061 116.3184 116.4199 116.6866 116.9993 117.0261 117.1239 117.2328 117.3724 117.4884 117.7278 117.9650 118.0369 118.0843 118.3823 118.4756 118.6837 118.7165 118.8228 118.9308 119.1250 119.3297 119.4616 119.5024 119.9536 120.0230 120.1869 120.4018 120.5382 120.7152 120.9034 121.0324 121.2115 121.3137 121.3890 121.4133 121.6640 121.7743 121.9378 121.9839 122.1457 122.4124 122.5254 122.6144 122.8745 122.9576 123.3924 123.7996 123.9828 124.2513 124.5629 124.7540 124.9921 125.2679 125.4268 125.6048 125.7818 125.9603 126.1902 126.5032 126.6450 126.8408 127.0330 127.3346 127.4214 127.4998 127.9999 128.1546 128.4118 128.4945 128.7445 128.8852 129.0878 129.4086 129.8689 129.8978 130.1655 130.3350 130.5567 130.8675 130.9427 131.0159 131.3751 131.5189 131.6665 132.4620 132.6823 132.9157 133.1321 133.3704 133.4806 133.7269 134.0434 134.5129 134.7620 134.8402 135.1456 135.2579 135.5881 135.6316 135.9241 136.1543 136.2637 136.5864 136.6379 136.8065 136.8299 137.2892 137.6407 138.1346 138.2882 138.3872 138.6198 138.9698 139.0166 139.1807 139.2004 139.7204 139.8830 139.9590 140.4215 140.6300 140.8097 140.8989 141.5972 142.1383 142.3071 142.3590 142.5300 142.5944 142.7983 142.9262 143.0344 143.2380 143.4536 143.5915 143.7049 143.8777 144.0974 144.4083 144.5614 144.5843 145.0130 145.1039 145.1588 145.2968 145.4313 145.6231 145.8751 146.0010 146.3246 146.7544 147.0959 147.1659 147.2996 147.6996 147.7380 148.1776 148.2444 148.3824 148.5784 148.8639 149.0318 149.5199 149.5702 149.9797 150.2522 150.5489 150.6957 151.0180 151.3921 151.4769 151.6776 151.9718 152.0927 152.5766 152.6492 152.9212 153.1116 153.3107 153.4542 153.5564 153.8627 153.9724 154.0978 154.2625 154.3990 154.5350 154.6244 155.1796 155.3369 155.4235 155.9942 156.2409 156.4756 156.6479 156.7033 157.0597 157.3311 157.5327 158.2938 158.4214 158.5725 158.8146 159.1184 159.3807 159.7441 159.9513 160.0775 160.3034 161.0675 161.4122 162.5505 163.7634 164.4207 165.1004 165.7352 166.2036 166.8716 168.7005 169.3094 170.5980 170.7562 171.0767 171.5507 172.8647 173.2797 174.0594 174.5756 174.7757 175.1172 175.2993 175.5080 175.9341 177.3486 177.4075 178.7252 179.1243 179.7398 181.4636 182.5005 184.3335 184.7621 184.9271 185.4365 186.3397 186.8572 186.9915 187.9735 188.6156 188.8421 189.0690 189.4808 189.4959 189.6321 190.4507 190.7728 191.4051 191.5545 191.8121 195.2888 195.5638 196.3939 196.5560 197.0559 197.6244 198.0114 200.2774 200.7772 200.8806 203.9540 204.7399 206.2861 206.7259 211.6780 212.1199 213.8881 224.6195 225.6359 225.9430 228.9757 231.0123 261.9081 263.3571 274.9019 298.3670 301.3156 314.2646 609.2292 610.9908 623.6939 628.2695 630.2914 631.8710 633.2347 635.1459 635.8348 636.9733 638.0961 639.2403 640.0401 640.6326 641.0950 641.7518 642.6188 643.1597 643.4929 645.7957 653.2995 722.5009 1192.6760 1198.0629 1198.7827 1201.7383 1203.6529 1210.1383 1214.3535 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 -0.073414 0.858337 -0.421551 -0.348545 -0.463578 -0.305372 -0.434070 -0.541004 -0.551217 0.229966 -0.148156 -0.156612 0.039314 -0.075123 -0.299853 -0.133781 -0.102163 -0.088761 0.305358 0.310335 0.372389 0.003726 -0.076722 0.151817 -0.005759 -0.077360 -0.149761 -0.100481 -0.251278 0.084721 0.093949 0.045612 0.072084 0.083661 0.078232 0.079799 0.096674 0.084163 0.084160 0.083619 0.092199 0.108357 0.111371 0.099274 0.117072 0.128496 0.147679 0.155285 0.137766 0.142894 0.139746 0.266500 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 17.0734 15.1417 8.4216 8.3485 8.4636 8.3054 8.4341 8.5410 8.5512 5.7700 6.1482 6.1566 5.9607 6.0751 6.2999 6.1338 6.1022 6.0888 5.6946 5.6897 5.6276 5.9963 6.0767 5.8482 6.0058 6.0774 6.1498 6.1005 6.2513 0.9153 0.9061 0.9544 0.9279 0.9163 0.9218 0.9202 0.9033 0.9158 0.9158 0.9164 0.9078 0.8916 0.8886 0.9007 0.8829 0.8715 0.8523 0.8447 0.8622 0.8571 0.8603 0.7335 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 -0.0734 0.8583 -0.4216 -0.3485 -0.4636 -0.3054 -0.4341 -0.5410 -0.5512 0.2300 -0.1482 -0.1566 0.0393 -0.0751 -0.2999 -0.1338 -0.1022 -0.0888 0.3054 0.3103 0.3724 0.0037 -0.0767 0.1518 -0.0058 -0.0774 -0.1498 -0.1005 -0.2513 0.0847 0.0939 0.0456 0.0721 0.0837 0.0782 0.0798 0.0967 0.0842 0.0842 0.0836 0.0922 0.1084 0.1114 0.0993 0.1171 0.1285 0.1477 0.1553 0.1378 0.1429 0.1397 0.2665 1.2742 5.5370 1.9635 1.8948 2.0112 2.2602 2.0760 1.9089 1.9305 3.9053 3.8976 3.9361 3.9552 3.9734 3.4638 3.9196 3.8991 3.9401 3.9211 3.9026 3.7921 3.7097 3.8716 3.5108 3.7685 4.0148 4.0623 3.9321 3.8662 1.0002 1.0097 1.0499 1.0081 1.0164 0.9911 0.9925 1.0061 0.9964 1.0106 1.0136 1.0187 1.0094 1.0068 1.0217 1.0294 0.9988 1.0065 1.0189 1.0158 1.0077 1.0129 1.0617 1.2742 5.5370 1.9635 1.8948 2.0112 2.2602 2.0760 1.9089 1.9305 3.9053 3.8976 3.9361 3.9552 3.9734 3.4638 3.9196 3.8991 3.9401 3.9211 3.9026 3.7921 3.7097 3.8716 3.5108 3.7685 4.0148 4.0623 3.9321 3.8662 1.0002 1.0097 1.0499 1.0081 1.0164 0.9911 0.9925 1.0061 0.9964 1.0106 1.0136 1.0187 1.0094 1.0068 1.0217 1.0294 0.9988 1.0065 1.0189 1.0158 1.0077 1.0129 1.0617 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.1446 1.7602 1.7875 0.8998 0.9363 0.9306 0.9621 0.9321 0.8941 1.8721 1.3585 0.8274 1.7720 0.1932 0.9596 0.9803 0.9705 0.9345 0.9972 0.9938 0.9684 1.0016 0.9959 0.9938 0.9771 0.9895 0.9770 0.9997 1.3835 1.1061 0.9201 0.9260 1.0069 1.0027 1.0210 0.9892 0.9740 1.0103 0.9682 0.9901 0.9110 0.8923 1.3466 1.3993 1.0111 0.9977 1.2761 1.3851 1.3835 1.4628 0.9869 0.9487 0.9462 0.9515 0.9500 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 -0.032216211 -2161.138107859863 11.38737 -7.32292 4.06445 28.47551 -26.83745 1.63806 9.08077 -7.89606 1.18471 4.53944 11.53833