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:.9195,-.4681,-2.1336;-4.0246,-1.0012,.3223;.1762,4.3501,-.4542;-2.0825,1.6468,-1.238;1.5388,.358,1.2477;4.5728,-2.8243,-.3696;2.1409,-3.4038,-.2622;-4.6279,-1.0603,-1.0087;-4.5039,-1.9654,1.3126;-1.0752,3.6685,-.4673;-1.5642,3.6663,.9793;-.2596,3.6974,1.7667;.6122,4.573,.8844;-.8338,2.2784,-1.0357;2.9376,-1.2669,.298;5.0864,.5031,1.0246;3.7298,1.1027,.6907;5.3874,-.673,.1144;2.6357,.0782,.7887;4.2517,-1.628,.0233;1.8956,-2.2322,.0424;-1.471,-.6627,-.8447;-2.0119,.3643,-1.8197;.4503,-1.8456,.1002;-2.2434,-1.2279,.1841;-.1258,-1.0265,-.8657;-.3463,-2.3784,1.0938;-1.6955,-2.0759,1.133;-4.2484,.6204,.999;-1.7644,4.208,-1.1257;-2.1518,4.5645,1.1795;-2.1892,2.8054,1.2157;.1653,2.6973,1.8641;-.3755,4.108,2.769;.4914,5.631,1.1421;1.6749,4.3306,.9592;-.294,2.3624,-1.9869;-.2034,1.7071,-.3436;5.8656,1.2564,.917;5.1004,.1761,2.0665;3.7331,1.4718,-.3417;3.4915,1.9472,1.3375;6.2832,-1.2094,.4309;5.5797,-.3207,-.9062;-3.0193,.107,-2.131;-1.403,.3806,-2.7264;.0814,-3.0262,1.8471;-2.3044,-2.508,1.9129;-3.8948,1.3718,.3002;-3.7099,.6929,1.9416;-5.3175,.746,1.1726;3.7369,-3.3717,-.4159; 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 3434.8423182008 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 3.896e-06 Time for diagonalization 0.529 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.274 sec Total time needed 0.810 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:.9195,-.4681,-2.1336;-4.0246,-1.0012,.3223;.1762,4.3501,-.4542;-2.0825,1.6468,-1.238;1.5388,.358,1.2477;4.5728,-2.8243,-.3696;2.1409,-3.4038,-.2622;-4.6279,-1.0603,-1.0087;-4.5039,-1.9654,1.3126;-1.0752,3.6685,-.4673;-1.5642,3.6663,.9793;-.2596,3.6974,1.7667;.6122,4.573,.8844;-.8338,2.2784,-1.0357;2.9376,-1.2669,.298;5.0864,.5031,1.0246;3.7298,1.1027,.6907;5.3874,-.673,.1144;2.6357,.0782,.7887;4.2517,-1.628,.0233;1.8956,-2.2322,.0424;-1.471,-.6627,-.8447;-2.0119,.3643,-1.8197;.4503,-1.8456,.1002;-2.2434,-1.2279,.1841;-.1258,-1.0265,-.8657;-.3463,-2.3784,1.0938;-1.6955,-2.0759,1.133;-4.2484,.6204,.999;-1.7644,4.208,-1.1257;-2.1518,4.5645,1.1795;-2.1892,2.8054,1.2157;.1653,2.6973,1.8641;-.3755,4.108,2.769;.4914,5.631,1.1421;1.6749,4.3306,.9592;-.294,2.3624,-1.9869;-.2034,1.7071,-.3436;5.8656,1.2564,.917;5.1004,.1761,2.0665;3.7331,1.4718,-.3417;3.4915,1.9472,1.3375;6.2832,-1.2094,.4309;5.5797,-.3207,-.9063;-3.0193,.107,-2.131;-1.403,.3806,-2.7264;.0814,-3.0262,1.8471;-2.3044,-2.508,1.9129;-3.8948,1.3718,.3002;-3.7099,.6929,1.9416;-5.3175,.7461,1.1726;3.7369,-3.3717,-.4159; 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 "WATER" 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:.9195,-.4681,-2.1336;-4.0246,-1.0012,.3223;.1762,4.3501,-.4542;-2.0825,1.6468,-1.238;1.5388,.358,1.2477;4.5728,-2.8243,-.3696;2.1409,-3.4038,-.2622;-4.6279,-1.0603,-1.0087;-4.5039,-1.9654,1.3126;-1.0752,3.6685,-.4673;-1.5642,3.6663,.9793;-.2596,3.6974,1.7667;.6122,4.573,.8844;-.8338,2.2784,-1.0357;2.9376,-1.2669,.298;5.0864,.5031,1.0246;3.7298,1.1027,.6907;5.3874,-.673,.1144;2.6357,.0782,.7887;4.2517,-1.628,.0233;1.8956,-2.2322,.0424;-1.471,-.6627,-.8447;-2.0119,.3643,-1.8197;.4503,-1.8456,.1002;-2.2434,-1.2279,.1841;-.1258,-1.0265,-.8657;-.3463,-2.3784,1.0938;-1.6955,-2.0759,1.133;-4.2484,.6204,.999;-1.7644,4.208,-1.1257;-2.1518,4.5645,1.1795;-2.1892,2.8054,1.2157;.1653,2.6973,1.8641;-.3755,4.108,2.769;.4914,5.631,1.1421;1.6749,4.3306,.9592;-.294,2.3624,-1.9869;-.2034,1.7071,-.3436;5.8656,1.2564,.917;5.1004,.1761,2.0665;3.7331,1.4718,-.3417;3.4915,1.9472,1.3375;6.2832,-1.2094,.4309;5.5797,-.3207,-.9062;-3.0193,.107,-2.131;-1.403,.3806,-2.7264;.0814,-3.0262,1.8471;-2.3044,-2.508,1.9129;-3.8948,1.3718,.3002;-3.7099,.6929,1.9416;-5.3175,.746,1.1726;3.7369,-3.3717,-.4159; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O C H 2.3800 2.4900 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2884 GEPOL Volume 2767.7230 GEPOL Surface-area 1469.5275 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -2161.10140893 3434.84231820 -5595.94372713 -9799.70058081 4203.75685367 -0.05550066 -4315.14892533 2154.04751640 2.00327472 116.000080469417 116.000080469417 232.000160938835 -162.935251995202 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 -2765.6049 -2425.9697 -524.8684 -523.8167 -523.7789 -523.4680 -523.4416 -523.3913 -523.0987 -282.9582 -282.9090 -282.3906 -282.0631 -281.2210 -281.1592 -281.0540 -280.8828 -280.8592 -280.6739 -280.5709 -280.4710 -280.3690 -280.3555 -280.0213 -279.9468 -279.7129 -279.6614 -279.3430 -279.3059 -260.8823 -223.7078 -199.7193 -199.4832 -199.4694 -168.0155 -167.9951 -167.9842 -33.5673 -33.4589 -32.2073 -31.8571 -31.7660 -31.4540 -30.6680 -28.3198 -26.7209 -26.3629 -25.3945 -24.6321 -24.4726 -24.3224 -23.9504 -23.7507 -23.3857 -22.3314 -21.8516 -20.9320 -20.7990 -19.8653 -19.6402 -19.5955 -19.0773 -18.8227 -18.4428 -18.3385 -17.5684 -17.2377 -16.9555 -16.6764 -16.5039 -16.3634 -16.2101 -16.1163 -15.9562 -15.8596 -15.7178 -15.6357 -15.1832 -15.1337 -15.0735 -14.8406 -14.6386 -14.5630 -14.4860 -14.3501 -14.2926 -14.1680 -14.0861 -13.9603 -13.7484 -13.6325 -13.5164 -13.1964 -12.9914 -12.8586 -12.5022 -12.4055 -12.2742 -12.1162 -12.0262 -11.9846 -11.9088 -11.7545 -11.7223 -11.6131 -11.2704 -11.2340 -11.0792 -10.9738 -10.6594 -10.0170 -9.9890 -9.6881 -9.5500 -9.4956 -9.2912 0.0087 0.4814 0.8492 1.2661 2.6339 3.1739 3.3905 3.6236 3.7394 3.8472 4.0769 4.1025 4.1194 4.2769 4.3812 4.5511 4.5990 4.7684 4.8099 4.9028 4.9989 5.0899 5.2665 5.2946 5.4019 5.5676 5.6434 5.7824 5.8147 5.8937 5.9679 6.0806 6.2308 6.2877 6.3569 6.6090 6.6604 6.7264 6.8364 6.9696 7.0319 7.2079 7.2487 7.3614 7.4708 7.5173 7.7341 7.8096 7.8412 8.0977 8.1174 8.2286 8.4207 8.4500 8.5583 8.6380 8.8016 8.8372 8.9153 9.0085 9.1590 9.2483 9.3315 9.4959 9.5314 9.6558 9.7772 9.9278 10.0352 10.2015 10.3166 10.3449 10.4408 10.6698 10.7683 10.8974 10.9339 11.0240 11.1089 11.2575 11.2939 11.4272 11.4714 11.5072 11.6207 11.7963 11.8102 12.0084 12.0371 12.2763 12.3609 12.4683 12.6397 12.7314 12.7612 12.8593 12.8852 13.0316 13.1260 13.1781 13.3229 13.3726 13.5260 13.5911 13.6532 13.7151 13.8083 13.8618 13.9638 14.0060 14.0502 14.1362 14.3008 14.3638 14.4189 14.4991 14.5627 14.6948 14.7056 14.7705 14.8299 14.9309 14.9859 15.0604 15.1548 15.2061 15.2829 15.3159 15.5125 15.6394 15.6735 15.7397 15.7905 15.8922 16.0499 16.1010 16.3647 16.4921 16.5474 16.5975 16.7860 16.8297 17.0498 17.1491 17.2913 17.3810 17.4665 17.5283 17.7247 17.8262 17.9439 18.0393 18.0553 18.1997 18.3004 18.3907 18.6131 18.6176 18.8243 18.8795 18.9968 19.0793 19.3152 19.4856 19.6319 19.7680 19.8003 19.9681 20.0948 20.1973 20.4592 20.5823 20.6709 20.7765 21.0617 21.1635 21.2786 21.3115 21.5098 21.6229 21.7678 21.8554 22.0570 22.2293 22.4112 22.4533 22.6764 22.7861 22.8926 23.0087 23.1708 23.2239 23.3957 23.4460 23.5870 23.6147 23.8040 23.8978 23.9759 24.1068 24.4150 24.4597 24.6683 24.7605 24.7938 24.9424 25.1276 25.2899 25.3906 25.5065 25.6388 25.7135 25.8577 25.9239 26.0668 26.1641 26.2338 26.3328 26.4805 26.5272 26.6328 26.6835 26.7958 26.9031 27.0632 27.1349 27.3399 27.5460 27.6929 27.8333 27.9028 27.9397 28.0902 28.2285 28.5045 28.6886 28.7517 28.9721 29.1083 29.2385 29.3425 29.6341 29.7720 29.8866 29.9525 30.1220 30.1813 30.4479 30.6178 30.7214 30.7668 30.8676 31.0159 31.0823 31.1124 31.2025 31.3887 31.5078 31.5949 31.7941 31.9616 32.0322 32.2113 32.3422 32.4983 32.6043 32.8403 32.8968 33.0658 33.2088 33.3297 33.4821 33.5616 33.6584 33.7573 33.8686 34.0367 34.1499 34.2913 34.4006 34.5290 34.6504 34.7735 34.9995 35.1649 35.3021 35.3982 35.7717 35.7850 35.9324 36.0271 36.1756 36.3176 36.4673 36.5610 36.6194 36.7996 36.8522 36.9171 37.0370 37.1904 37.4548 37.6150 37.6846 37.7606 37.8193 37.9776 38.2134 38.4262 38.4913 38.5768 38.6400 38.7944 39.1444 39.2333 39.2851 39.4140 39.4852 39.6398 39.7116 39.8186 40.0011 40.2296 40.4238 40.5849 40.6119 40.7144 40.8940 41.1305 41.2339 41.2519 41.4446 41.5617 41.6888 41.8220 41.8740 42.0114 42.1675 42.3096 42.4957 42.5847 42.6481 42.7874 42.9287 42.9835 43.0131 43.3436 43.3948 43.5058 43.6757 43.8070 43.9212 44.1868 44.2186 44.2740 44.3725 44.4219 44.6454 44.9302 45.0889 45.1437 45.2229 45.3631 45.5501 45.8109 45.9429 46.0543 46.2183 46.3696 46.4413 46.5203 46.7205 46.7669 46.9905 47.1088 47.2270 47.2370 47.4765 47.6501 47.7984 47.8733 47.9833 48.0692 48.2810 48.5777 48.7326 48.8289 49.0514 49.2123 49.4433 49.6316 49.6605 49.7950 49.9889 50.1814 50.5542 50.5991 50.6752 50.7996 51.2025 51.3397 51.7233 51.8780 52.1709 52.3450 52.4732 52.6218 52.9907 53.0693 53.1147 53.5577 53.6649 53.8526 53.9032 54.0281 54.3078 54.6530 54.7578 55.0835 55.4031 55.4711 55.5932 55.9376 56.0837 56.2796 56.3441 56.5906 56.6821 56.8421 56.8971 57.2656 57.3427 57.6201 57.9517 58.1387 58.3756 58.4549 58.6567 58.7863 58.9183 59.0537 59.1875 59.4051 59.6107 59.7590 59.9476 60.1385 60.3852 60.5440 60.6578 60.7855 60.9901 61.1119 61.2384 61.3741 61.5077 61.8940 61.9573 62.1027 62.2993 62.3398 62.5455 62.6865 63.0622 63.3019 63.3952 63.8137 63.9684 64.0835 64.3496 64.5641 64.6138 64.6490 64.9049 65.0748 65.1879 65.4721 65.5591 65.6474 65.9397 66.0720 66.2558 66.4002 66.8619 67.0231 67.1510 67.4281 67.4635 67.9721 68.0895 68.3711 68.4310 68.6276 68.7503 69.0549 69.3765 69.6051 69.6675 69.9592 70.1687 70.4183 70.5429 70.7706 70.9477 71.1008 71.3381 71.4792 71.7759 71.8678 72.2111 72.4422 72.5414 72.9180 73.0255 73.1596 73.2603 73.5893 73.6035 73.8184 73.9891 74.1969 74.2280 74.4745 74.5283 74.7316 74.7720 75.1667 75.2988 75.4025 75.7827 76.0733 76.1531 76.2145 76.3206 76.4095 76.6548 76.8263 76.8876 77.0609 77.3503 77.5792 77.6573 77.8805 77.9244 78.2817 78.3843 78.4996 78.7259 78.9972 79.0879 79.2469 79.3672 79.4232 79.5130 79.7681 79.9659 80.1724 80.3752 80.5534 80.6694 80.6760 80.8179 81.0755 81.1478 81.1961 81.4861 81.5976 81.6865 81.8794 82.0155 82.0724 82.2556 82.4086 82.4382 82.6693 82.7602 82.8312 82.9520 83.2962 83.4681 83.5531 83.6448 83.6704 84.1328 84.1929 84.2522 84.3119 84.3933 84.5942 84.6377 84.8238 84.8332 85.1013 85.2099 85.3406 85.6148 85.7028 85.8536 86.0053 86.0909 86.1850 86.2452 86.3325 86.6043 86.8388 86.8823 87.0250 87.0939 87.2035 87.3597 87.4492 87.5238 87.6459 87.7628 87.8844 88.0305 88.0956 88.1674 88.3060 88.4241 88.4542 88.6417 88.7445 88.8551 88.9405 89.0304 89.1543 89.2017 89.3872 89.5755 89.6025 89.7038 89.7847 89.9086 90.0798 90.3216 90.3793 90.5292 90.5639 90.6663 90.6766 90.8446 90.9570 91.1509 91.2498 91.3871 91.4759 91.6151 91.7494 91.8814 91.9536 92.3348 92.4909 92.7226 92.7757 92.9144 93.0252 93.1774 93.2889 93.3402 93.7112 93.7219 93.8542 94.0631 94.1280 94.2933 94.4790 94.5443 94.7369 94.9211 95.1292 95.2340 95.3161 95.4850 95.6201 95.7560 95.7826 96.0714 96.1468 96.3193 96.4547 96.5633 96.7170 96.9458 97.0006 97.1019 97.2994 97.3843 97.6649 97.9148 98.0321 98.1685 98.2991 98.3938 98.4734 98.5864 98.7235 98.8342 99.1625 99.1734 99.3647 99.5630 99.6642 99.7802 99.9992 100.0982 100.2158 100.2748 100.3214 100.6043 100.7084 100.7557 100.9554 101.1017 101.2606 101.3536 101.5256 101.6077 101.8573 102.1015 102.2039 102.2873 102.3844 102.4298 102.5549 102.6958 103.0725 103.1992 103.3985 103.4574 103.7306 104.0800 104.1056 104.1614 104.3979 104.5990 104.6561 104.9254 104.9393 105.1509 105.1913 105.2732 105.3932 105.7906 105.8781 105.9401 106.1873 106.2332 106.3132 106.5108 106.7601 106.9752 107.2457 107.3204 107.3601 107.6079 107.7209 107.8833 108.1840 108.2812 108.3309 108.4432 108.5479 108.7616 108.8131 109.0952 109.3047 109.3774 109.4419 109.8488 110.0465 110.1702 110.2096 110.4447 110.5692 110.6678 110.8462 111.0871 111.2291 111.3599 111.5407 111.8382 111.9345 112.0126 112.1391 112.2513 112.5155 112.6615 112.8619 112.9729 113.0668 113.2471 113.3117 113.6048 113.6802 113.8057 113.8433 114.0578 114.3163 114.4477 114.6776 114.8429 114.9908 115.0951 115.2423 115.4597 115.5371 115.7350 115.9968 116.2733 116.3656 116.5349 116.6011 116.6815 116.9337 117.0568 117.1922 117.3043 117.4222 117.6448 117.8026 117.8921 118.0043 118.0624 118.1185 118.2437 118.5407 118.5918 118.8128 119.0071 119.0893 119.2143 119.4450 119.7184 119.8840 119.9108 120.0864 120.2324 120.2644 120.4191 120.5253 120.6498 120.9552 121.0039 121.0961 121.3561 121.5880 121.7033 121.8953 122.0850 122.2543 122.4008 122.8690 123.0380 123.1486 123.3317 123.4898 123.5770 123.9963 124.2583 124.6255 124.8070 125.0268 125.0905 125.1275 125.9661 126.0257 126.1684 126.3819 126.6921 126.7766 126.9700 127.0842 127.3112 127.3427 127.6772 127.7720 128.2395 128.5257 128.7439 128.8042 129.2059 129.4721 129.5107 129.6437 129.8929 130.0407 130.1771 130.4687 130.8528 131.1364 131.4221 131.5718 131.7483 131.9437 132.4081 132.7298 133.0106 133.3714 133.4935 133.7227 133.7787 134.1265 134.7697 135.1752 135.2565 135.3782 135.4846 135.7325 135.8715 136.1348 136.4115 136.5081 136.6795 136.8711 137.1839 137.4799 137.6884 137.9207 138.1040 138.2851 138.5037 138.6231 139.1027 139.2185 139.5156 139.7220 139.8357 139.9680 140.1707 140.4649 140.5527 141.2478 141.5259 141.6768 142.0126 142.2559 142.4180 142.5154 142.6087 142.7994 142.9019 143.0964 143.1545 143.2407 143.3512 143.7726 143.9096 144.0149 144.2021 144.5499 144.6239 144.7252 145.1607 145.3522 145.4444 145.6806 145.7080 145.9718 146.4037 146.4996 146.6728 147.0156 147.1191 147.5026 147.6475 147.7138 147.8335 148.3654 148.3761 148.5035 149.1784 149.1892 149.6510 149.8246 149.9250 150.2235 150.5447 150.7945 150.8532 151.3683 151.5735 151.8500 152.0404 152.3771 152.5755 152.6381 153.1036 153.1880 153.2300 153.5437 153.8257 153.9281 154.0975 154.2700 154.3331 154.5413 154.7387 155.2298 155.3459 155.5311 155.7097 155.9458 156.1945 156.5477 156.7728 157.0036 157.3022 157.6815 157.7181 158.1094 158.6427 158.7768 159.1481 159.1806 159.4095 159.7194 159.9042 160.3759 160.6780 160.9793 162.0296 162.3671 163.2090 164.3785 164.4937 165.6767 166.0365 166.6689 168.2720 168.5792 170.2741 170.5572 171.0832 171.4127 172.5868 173.1915 174.2188 174.5627 174.9590 175.0834 175.3456 175.7959 177.0610 177.2740 177.9218 178.9512 179.0365 180.0846 181.5262 182.4219 184.2605 184.6222 184.7313 185.0545 186.2854 186.7724 186.9812 187.8798 188.1775 188.5684 188.9256 189.3138 189.4793 189.5386 190.2246 190.5219 191.4746 191.7764 191.8963 195.0294 195.4749 196.1294 197.1028 197.5006 197.6637 197.8551 200.3703 200.6908 200.8767 203.7017 204.2206 206.3694 206.7476 211.2799 211.7330 213.9367 224.9576 225.2546 225.8916 228.5991 230.5344 261.9654 263.3092 274.4721 297.3278 300.6039 314.2610 608.5119 611.6752 623.7508 627.7061 629.5659 631.4930 632.8397 635.4149 635.8410 636.8068 637.8963 639.6072 639.8715 640.7866 641.1965 641.4697 642.3635 643.2322 643.8867 645.5512 653.0629 720.1830 1192.8728 1197.9112 1198.7709 1202.1537 1203.7262 1210.4898 1212.7816 -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 -0.065717 0.869190 -0.437969 -0.369919 -0.496886 -0.310153 -0.452776 -0.559035 -0.565374 0.196175 -0.147527 -0.171826 0.042426 -0.025322 -0.321295 -0.136661 -0.070127 -0.072593 0.336623 0.310015 0.378212 -0.057682 -0.050630 0.180135 -0.046165 -0.041761 -0.144000 -0.098739 -0.275550 0.082643 0.093002 0.078257 0.073707 0.086928 0.083630 0.081125 0.094786 0.064914 0.085788 0.086468 0.098601 0.082611 0.101185 0.113427 0.150757 0.123788 0.153279 0.155017 0.143919 0.145064 0.153196 0.272843 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 17.0657 15.1308 8.4380 8.3699 8.4969 8.3102 8.4528 8.5590 8.5654 5.8038 6.1475 6.1718 5.9576 6.0253 6.3213 6.1367 6.0701 6.0726 5.6634 5.6900 5.6218 6.0577 6.0506 5.8199 6.0462 6.0418 6.1440 6.0987 6.2756 0.9174 0.9070 0.9217 0.9263 0.9131 0.9164 0.9189 0.9052 0.9351 0.9142 0.9135 0.9014 0.9174 0.8988 0.8866 0.8492 0.8762 0.8467 0.8450 0.8561 0.8549 0.8468 0.7272 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 -0.0657 0.8692 -0.4380 -0.3699 -0.4969 -0.3102 -0.4528 -0.5590 -0.5654 0.1962 -0.1475 -0.1718 0.0424 -0.0253 -0.3213 -0.1367 -0.0701 -0.0726 0.3366 0.3100 0.3782 -0.0577 -0.0506 0.1801 -0.0462 -0.0418 -0.1440 -0.0987 -0.2756 0.0826 0.0930 0.0783 0.0737 0.0869 0.0836 0.0811 0.0948 0.0649 0.0858 0.0865 0.0986 0.0826 0.1012 0.1134 0.1508 0.1238 0.1533 0.1550 0.1439 0.1451 0.1532 0.2728 1.2774 5.5025 1.9356 1.9188 1.9669 2.2550 2.0505 1.8926 1.9057 3.9441 3.9014 3.9478 3.9304 3.9672 3.4862 3.9466 3.8654 3.9421 3.8796 3.9264 3.8021 3.6414 3.7940 3.5048 3.7848 3.9495 4.0585 3.9397 3.8588 1.0060 1.0082 1.0195 1.0278 1.0175 0.9934 0.9934 1.0094 0.9815 1.0106 1.0071 1.0100 1.0267 1.0197 1.0062 1.0156 1.0139 1.0024 1.0172 1.0221 1.0030 1.0130 1.0511 1.2774 5.5025 1.9356 1.9188 1.9669 2.2550 2.0505 1.8926 1.9057 3.9441 3.9014 3.9478 3.9304 3.9672 3.4862 3.9466 3.8654 3.9421 3.8796 3.9264 3.8021 3.6414 3.7940 3.5048 3.7848 3.9495 4.0585 3.9397 3.8588 1.0060 1.0082 1.0195 1.0278 1.0175 0.9934 0.9934 1.0094 0.9815 1.0106 1.0071 1.0100 1.0267 1.0197 1.0062 1.0156 1.0139 1.0024 1.0172 1.0221 1.0030 1.0130 1.0511 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.1421 1.7457 1.7656 0.8901 0.9461 0.9218 0.9465 0.9293 0.9300 1.8246 1.3513 0.8294 1.7490 0.1813 0.9463 1.0192 0.9749 0.9406 0.9985 0.9977 0.9664 1.0021 0.9978 0.9941 0.9767 0.9822 0.9488 1.0103 1.3898 1.1152 0.9184 0.9361 1.0008 1.0034 1.0090 0.9685 0.9917 1.0173 0.9878 0.9599 0.9126 0.8386 1.3509 1.3505 0.9978 1.0345 1.2600 1.4020 1.4043 1.4450 0.9910 0.9551 0.9417 0.9472 0.9490 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 -0.033639302 -2161.135048234726 7.72792 -3.77830 3.94962 28.79823 -26.92572 1.87252 13.48243 -12.05932 1.42311 4.59685 11.68427