Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl S O O O O O O O N N N N N N N 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 1 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 457.7211999999998 AuxInfo=1/0/N:23,24,30,31,29,21,19,27,28,18,22,20,17,26,25,1,15,16,14,11,13,12,10,7,5,6,8,9,4,3,2/E:(3,4)(8,9)(17,18)(25,26)(27,28)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,21.2,24.1,25.1,26.1/rA:49nClSOOO1O1O1OONN2NN2NN2N2C3C3CC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;;;s10;s2;s4;;;;s2s10;s17;s3;s3s13s18;s4s19;s1s11s18;s19;s10;s7s12s14;s14s15s16;s8s15;s9s16;s27s28;s8;s9;s19;s21;s21;s23;s23;s23;s24;s24;s24;s12;s14;s29;s30;s30;s30;s31;s31;s31;/rC:-4.0661,2.0809,1.0682;-1.1086,-1.7748,-1.5677;-1.6469,2.5661,-1.0341;.9621,2.0496,-.3903;-.703,-.8919,-2.6364;-1.644,-3.0838,-1.8379;-.797,-2.8046,1.2036;5.0679,.1006,2.9155;3.8692,.3633,-1.5647;-3.4397,-1.409,-.11;-4.1716,-.482,.4834;.2364,-1.8891,-.6076;-.0213,1.1135,-.1701;1.2854,-1.9678,1.4572;3.1756,-.9388,2.184;2.5806,-.8151,-.0942;-2.2831,-.9018,-.5797;-2.2642,.4437,-.2658;-.6526,3.5373,-1.36;-1.2097,1.4246,-.503;.4971,3.3792,-.3879;-3.4819,.6308,.3963;-1.296,4.9025,-1.3003;-3.9461,-2.7689,-.1479;.1615,-2.2639,.7087;2.3916,-1.2027,1.1547;4.2432,-.1981,1.9264;3.6446,-.0583,-.3355;4.543,.2903,.6606;4.7636,-.3821,4.2142;2.9432,.0203,-2.5872;-.2973,3.3295,-2.3755;.1802,3.6752,.6213;1.3428,4.0031,-.6784;-1.6478,5.13,-.2937;-2.1455,4.9637,-1.979;-.5787,5.6688,-1.5945;-3.2157,-3.4525,.2726;-4.1809,-3.068,-1.1655;-4.8492,-2.7738,.4524;1.0363,-1.2938,-.8658;1.2098,-2.2271,2.4291;5.4127,.8987,.4668;4.7435,-1.4718,4.2474;3.804,-.0071,4.5713;5.5587,-.0148,4.8574;3.3352,.467,-3.497;1.9502,.4226,-2.3889;2.8715,-1.0595,-2.7238; 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 1721 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 246 Dim 1235 ENuc 3875.5262481281 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 2.424e-05 Time for diagonalization 0.950 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.020 sec Total time needed 2.044 sec 17 16 8 8 8 8 8 8 8 7 7 7 7 7 7 7 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 1 457.7211999999998 AuxInfo=1/0/N:23,24,30,31,29,21,19,27,28,18,22,20,17,26,25,1,15,16,14,11,13,12,10,7,5,6,8,9,4,3,2/E:(3,4)(8,9)(17,18)(25,26)(27,28)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,21.2,24.1,25.1,26.1/rA:49nClSOOO1O1O1OONN2NN2NN2N2C3C3CC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;;;s10;s2;s4;;;;s2s10;s17;s3;s3s13s18;s4s19;s1s11s18;s19;s10;s7s12s14;s14s15s16;s8s15;s9s16;s27s28;s8;s9;s19;s21;s21;s23;s23;s23;s24;s24;s24;s12;s14;s29;s30;s30;s30;s31;s31;s31;/rC:-4.0661,2.0809,1.0682;-1.1086,-1.7748,-1.5677;-1.6469,2.5661,-1.0341;.9621,2.0496,-.3903;-.703,-.8919,-2.6364;-1.644,-3.0838,-1.8379;-.797,-2.8046,1.2036;5.0679,.1006,2.9155;3.8692,.3633,-1.5647;-3.4397,-1.409,-.11;-4.1716,-.482,.4834;.2364,-1.8891,-.6076;-.0213,1.1135,-.1701;1.2854,-1.9678,1.4572;3.1756,-.9388,2.184;2.5806,-.8151,-.0942;-2.2831,-.9018,-.5797;-2.2642,.4437,-.2658;-.6526,3.5373,-1.36;-1.2097,1.4246,-.503;.4971,3.3792,-.3879;-3.4819,.6308,.3963;-1.296,4.9025,-1.3003;-3.9461,-2.7689,-.1479;.1615,-2.2639,.7087;2.3916,-1.2027,1.1547;4.2432,-.1981,1.9264;3.6446,-.0583,-.3355;4.543,.2903,.6606;4.7636,-.3821,4.2142;2.9432,.0203,-2.5872;-.2973,3.3295,-2.3755;.1802,3.6752,.6213;1.3428,4.0031,-.6784;-1.6478,5.13,-.2937;-2.1455,4.9637,-1.979;-.5787,5.6688,-1.5945;-3.2157,-3.4525,.2726;-4.1809,-3.068,-1.1655;-4.8492,-2.7738,.4524;1.0363,-1.2938,-.8658;1.2098,-2.2271,2.4291;5.4127,.8987,.4668;4.7436,-1.4718,4.2474;3.804,-.0071,4.5713;5.5587,-.0148,4.8574;3.3352,.467,-3.497;1.9502,.4226,-2.3889;2.8715,-1.0595,-2.7238; 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 4 457.7211999999998 AuxInfo=1/0/N:23,24,30,31,29,21,19,27,28,18,22,20,17,26,25,1,15,16,14,11,13,12,10,7,5,6,8,9,4,3,2/E:(3,4)(8,9)(17,18)(25,26)(27,28)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,21.2,24.1,25.1,26.1/rA:49nClSOOO1O1O1OONN2NN2NN2N2C3C3CC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;;;s10;s2;s4;;;;s2s10;s17;s3;s3s13s18;s4s19;s1s11s18;s19;s10;s7s12s14;s14s15s16;s8s15;s9s16;s27s28;s8;s9;s19;s21;s21;s23;s23;s23;s24;s24;s24;s12;s14;s29;s30;s30;s30;s31;s31;s31;/rC:-4.0661,2.0809,1.0682;-1.1086,-1.7748,-1.5677;-1.6469,2.5661,-1.0341;.9621,2.0496,-.3903;-.703,-.8919,-2.6364;-1.644,-3.0838,-1.8379;-.797,-2.8046,1.2036;5.0679,.1006,2.9155;3.8692,.3633,-1.5647;-3.4397,-1.409,-.11;-4.1716,-.482,.4834;.2364,-1.8891,-.6076;-.0213,1.1135,-.1701;1.2854,-1.9678,1.4572;3.1756,-.9388,2.184;2.5806,-.8151,-.0942;-2.2831,-.9018,-.5797;-2.2642,.4437,-.2658;-.6526,3.5373,-1.36;-1.2097,1.4246,-.503;.4971,3.3792,-.3879;-3.4819,.6308,.3963;-1.296,4.9025,-1.3003;-3.9461,-2.7689,-.1479;.1615,-2.2639,.7087;2.3916,-1.2027,1.1547;4.2432,-.1981,1.9264;3.6446,-.0583,-.3355;4.543,.2903,.6606;4.7636,-.3821,4.2142;2.9432,.0203,-2.5872;-.2973,3.3295,-2.3755;.1802,3.6752,.6213;1.3428,4.0031,-.6784;-1.6478,5.13,-.2937;-2.1455,4.9637,-1.979;-.5787,5.6688,-1.5945;-3.2157,-3.4525,.2726;-4.1809,-3.068,-1.1655;-4.8492,-2.7738,.4524;1.0363,-1.2938,-.8658;1.2098,-2.2271,2.4291;5.4127,.8987,.4668;4.7435,-1.4718,4.2474;3.804,-.0071,4.5713;5.5587,-.0148,4.8574;3.3352,.467,-3.497;1.9502,.4226,-2.3889;2.8715,-1.0595,-2.7238; -2350.77902809 3875.52624813 -6226.30527622 -10938.37222690 4712.06695068 -4694.25808108 2343.47905298 2.00311502 123.000127118004 123.000127118004 246.000254236008 -177.141313627823 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4624 -2426.5552 -525.0110 -524.9365 -524.8579 -524.8402 -523.5100 -523.4753 -522.9206 -395.4996 -393.9459 -393.7752 -393.6607 -393.5622 -392.7495 -392.6102 -283.9573 -283.3290 -282.9974 -282.9472 -282.7795 -282.1237 -281.9477 -281.8212 -281.5626 -281.2734 -281.1742 -280.7036 -280.6614 -280.0063 -279.8393 -260.7314 -224.1666 -199.5770 -199.3263 -199.3178 -168.5236 -168.4683 -168.4180 -34.2287 -34.1162 -33.4750 -33.3258 -33.0396 -32.7470 -32.6649 -31.1235 -30.9368 -29.1051 -28.4785 -27.9107 -27.7855 -27.5602 -25.8616 -25.6961 -25.1623 -24.9300 -23.6141 -23.2648 -22.6918 -22.4247 -22.2944 -21.7344 -21.3971 -20.7451 -20.1197 -19.8920 -19.0100 -18.7773 -18.5863 -18.5028 -18.3197 -18.0263 -17.5372 -17.2542 -16.9955 -16.8324 -16.7344 -16.5295 -16.3747 -16.3107 -16.1040 -15.9886 -15.9311 -15.6944 -15.5656 -15.3368 -15.0030 -14.9146 -14.8438 -14.7716 -14.6151 -14.3100 -14.2329 -14.1376 -13.9962 -13.7981 -13.7090 -13.4301 -12.9369 -12.9280 -12.8789 -12.6742 -12.5697 -12.4800 -12.4057 -12.1874 -12.1563 -11.8562 -11.7019 -11.6465 -11.3840 -11.1732 -11.0228 -10.7551 -10.6825 -10.4991 -10.4029 -10.3041 -10.1352 -9.5307 -9.0046 -8.9491 0.8127 1.2187 1.6152 2.0671 2.8251 2.9769 3.0468 3.2109 3.3112 3.4906 3.7715 3.8797 4.0450 4.0699 4.1939 4.3606 4.4952 4.5256 4.6010 4.6335 4.7753 4.9363 5.0279 5.0833 5.1437 5.1658 5.4088 5.4750 5.4917 5.5471 5.6158 5.7871 5.8067 5.9962 6.0584 6.1947 6.2890 6.4516 6.6674 6.7403 6.8602 6.9452 7.0250 7.1965 7.3737 7.4734 7.5426 7.6309 7.8592 7.9235 8.0351 8.2319 8.3654 8.4206 8.4633 8.5147 8.6719 8.9141 8.9917 9.0867 9.1546 9.2299 9.4228 9.4509 9.5478 9.6236 9.9241 10.0356 10.0898 10.2385 10.2594 10.4100 10.4880 10.5662 10.6452 10.7835 10.9833 11.0301 11.1715 11.3003 11.3871 11.4803 11.5812 11.7010 11.7948 11.8564 11.9409 11.9898 12.0864 12.2060 12.2836 12.4338 12.4443 12.5779 12.6546 12.7666 12.8755 12.9255 12.9844 13.0592 13.0873 13.3138 13.4611 13.4844 13.5644 13.6267 13.7444 13.8112 13.8436 13.9140 13.9650 14.0265 14.0725 14.1261 14.2107 14.4242 14.4617 14.4883 14.5665 14.6425 14.7709 14.8823 14.9593 15.0159 15.1175 15.2190 15.2993 15.5030 15.6050 15.8771 15.9633 15.9974 16.1596 16.2385 16.3343 16.4485 16.5321 16.5671 16.6619 16.8151 16.9934 17.1378 17.2468 17.3373 17.5407 17.6495 17.8276 18.0773 18.1725 18.2393 18.3687 18.4721 18.5797 18.6670 18.8182 18.8791 18.9447 19.1219 19.1911 19.3546 19.5289 19.5945 19.7594 19.8169 19.9426 20.0506 20.1491 20.2562 20.5092 20.5866 20.6162 20.8808 20.9964 21.0900 21.2728 21.3204 21.4433 21.4975 21.6162 21.6910 21.9387 22.1020 22.1547 22.2506 22.2895 22.4143 22.5967 22.6299 22.8976 22.9888 23.1644 23.2480 23.4499 23.5077 23.5677 23.7861 23.8334 23.9922 24.2786 24.2911 24.4049 24.4210 24.6736 24.7500 24.9323 24.9889 25.0145 25.0811 25.2170 25.3196 25.6531 25.7266 25.8431 26.1579 26.2646 26.3349 26.3593 26.6099 26.7373 26.8605 26.9808 27.0919 27.1335 27.2229 27.3381 27.4965 27.5834 27.7425 27.8606 28.0858 28.1577 28.2175 28.4671 28.5463 28.6643 28.8627 28.9661 29.1615 29.2343 29.3867 29.5378 29.7445 29.8244 29.8595 30.0476 30.1091 30.2548 30.6839 30.7805 30.8630 30.9670 31.0090 31.1898 31.4085 31.6282 31.7238 31.7619 32.0526 32.1978 32.2248 32.2900 32.3524 32.5000 32.7337 32.8593 33.0512 33.1203 33.2103 33.3300 33.4133 33.4666 33.7169 33.8688 33.9944 34.3071 34.4008 34.5356 34.6378 34.7394 34.9920 35.0561 35.1538 35.2837 35.5496 35.8327 36.0168 36.1048 36.2881 36.3821 36.7233 36.8121 36.9194 37.2579 37.4568 37.5255 37.8229 38.0577 38.0913 38.2244 38.4149 38.4945 38.6393 38.9064 39.0044 39.1716 39.3670 39.5244 39.5625 39.6978 39.8934 40.1398 40.1830 40.3779 40.4487 40.5118 40.7088 40.7818 40.9113 41.0043 41.1478 41.2983 41.4326 41.5234 41.6864 41.7337 41.8513 41.9226 42.0201 42.2804 42.3683 42.4107 42.6540 42.6783 42.7405 42.8215 43.0761 43.2353 43.2919 43.4725 43.5447 43.6615 43.7933 43.9195 43.9344 44.2056 44.3318 44.4217 44.5557 44.8221 45.0604 45.1716 45.1762 45.4458 45.5253 45.7305 46.0479 46.2028 46.2321 46.4271 46.5058 46.7169 46.7389 46.8507 47.0328 47.3377 47.3869 47.6249 47.6503 47.7990 48.1485 48.1533 48.2271 48.4432 48.6166 48.7840 48.9512 49.1267 49.1541 49.5945 49.7776 49.8667 50.0659 50.3575 50.4425 50.6281 50.7591 51.0251 51.4249 51.5553 51.6473 51.8333 51.9257 52.0935 52.1356 52.4229 52.5625 52.6964 52.7303 52.9283 53.0756 53.4034 53.4765 53.6290 53.7448 53.8363 53.9684 54.2419 54.3508 54.4994 54.5874 54.9914 55.2158 55.3313 55.6257 55.7315 55.8136 56.0583 56.3537 56.5216 56.5993 56.8354 56.9931 57.2067 57.4420 57.6839 57.7445 57.9171 58.1533 58.1825 58.3568 58.7324 59.0096 59.0572 59.2376 59.5808 59.6581 59.7663 59.9292 60.0953 60.2930 60.6435 60.8726 61.1821 61.2631 61.6229 61.7855 61.9846 62.2062 62.2884 62.3638 62.5877 62.8623 62.9061 63.3972 63.5212 63.6477 63.6973 63.9006 64.0646 64.4281 64.4656 64.7739 64.8471 64.9316 64.9985 65.3145 65.5122 65.6489 65.8986 66.1279 66.5681 66.6318 66.8971 67.1139 67.1790 67.3935 67.5647 67.5965 67.9004 68.0447 68.1585 68.2456 68.3899 68.4989 68.6087 68.8136 69.1840 69.3337 69.5212 69.6799 69.8459 69.9102 70.3006 70.3436 70.6401 70.9811 71.0753 71.2740 71.4447 71.6355 71.8573 72.1051 72.1622 72.2810 72.4998 72.5326 72.6409 72.7891 73.2568 73.7807 73.9144 74.0755 74.3976 74.4790 74.5545 75.2352 75.4757 75.5797 75.8722 75.9856 76.2376 76.3619 76.6281 76.7329 77.0860 77.4618 77.5934 77.7106 78.0503 78.0960 78.2741 78.3429 78.4826 78.5581 78.6189 78.6781 78.7706 78.9237 79.0921 79.2425 79.4274 79.5049 79.6115 79.7725 79.9832 80.2217 80.2731 80.4420 80.6098 80.8459 80.9268 81.1412 81.1613 81.3665 81.4733 81.6653 81.9691 81.9856 82.1042 82.2610 82.4279 82.5102 82.6935 82.8107 82.9140 82.9810 83.0932 83.2375 83.3608 83.5098 83.6702 83.7940 83.9531 84.0390 84.0721 84.1664 84.2517 84.3739 84.6545 84.8677 84.8713 85.0485 85.1677 85.3683 85.4845 85.5094 85.8769 86.0170 86.1118 86.1723 86.2931 86.3649 86.5475 86.6368 86.6829 86.8730 86.9144 86.9830 87.1953 87.2971 87.4373 87.5242 87.7277 87.8088 87.8410 87.9642 88.0445 88.2463 88.3511 88.5097 88.5618 88.8587 88.9269 88.9719 89.1648 89.3735 89.5004 89.7764 89.9554 90.1277 90.4484 90.5334 90.7592 91.0637 91.2421 91.3192 91.4676 91.7090 91.8120 92.0013 92.1796 92.2878 92.3968 92.4696 92.5036 92.5684 92.7344 92.7448 92.9210 93.0217 93.1321 93.3095 93.3858 93.5790 93.7983 93.8748 93.9943 94.1444 94.5686 94.6798 94.7704 94.8423 94.9675 95.1500 95.2560 95.3179 95.4756 95.6935 95.7058 95.8058 95.9753 96.0624 96.2530 96.3138 96.4501 96.6372 96.8274 96.9367 97.2347 97.3995 97.4719 97.5953 97.7524 97.8238 97.8568 97.9865 98.0820 98.2578 98.3258 98.5301 98.6787 98.8838 98.9624 99.2822 99.5653 99.7258 99.9387 100.0230 100.1466 100.2669 100.6391 100.9089 100.9662 101.0883 101.2623 101.7184 101.8780 102.1743 102.2578 102.4458 102.7023 102.7588 102.9029 103.2043 103.3550 103.4674 103.6482 103.7338 104.1709 104.2836 104.3870 104.7173 104.8607 104.9418 105.0775 105.2943 105.3894 105.6410 105.9779 106.0980 106.1724 106.4716 106.5847 106.7372 106.8017 106.8979 107.1397 107.2596 107.5088 107.7685 107.8278 107.9971 108.2252 108.4106 108.6409 109.0182 109.0540 109.3370 109.3771 109.4737 109.5583 109.7946 110.0549 110.0883 110.3874 110.4879 110.6343 110.8137 110.9277 110.9963 111.2572 111.5968 111.7555 111.8680 112.3017 112.3705 112.4834 112.5956 112.6941 112.9267 113.0002 113.3366 113.6174 113.6871 113.7956 113.9156 113.9520 114.0053 114.2095 114.3729 114.5273 114.5822 114.8556 114.9242 115.0740 115.1573 115.2857 115.4821 115.5633 115.9436 116.2987 116.4113 116.4486 116.6777 116.8416 117.2021 117.3323 117.4801 117.7370 117.8727 117.9872 118.1284 118.3043 118.5276 118.6975 118.8828 119.1967 119.3053 119.6937 119.8982 120.1387 120.2838 120.7083 120.8505 121.2320 121.4949 121.5789 122.0322 122.3600 122.3889 122.7847 123.3004 123.5687 123.8858 123.9554 124.2141 124.4500 124.4803 125.1778 125.4251 125.5793 125.7738 125.9699 126.2764 126.5382 126.8309 126.8791 127.3708 127.7082 127.8189 128.2579 128.3655 128.5889 128.7671 129.0667 129.1543 129.3273 129.4320 129.6485 129.7914 130.1124 130.3936 130.4830 130.8244 131.0918 131.4309 131.5844 131.7821 131.8768 132.6408 132.7795 132.8732 133.1221 133.3657 133.6588 133.7901 133.9828 134.1497 134.2975 134.7777 134.8729 135.0586 135.4362 135.5755 135.7974 135.8963 136.0066 136.2271 136.5726 136.7338 137.0771 137.5623 137.7779 138.1738 138.3325 138.4481 138.6392 138.8303 139.3943 139.6795 139.9171 140.0256 140.1531 140.3048 140.4167 140.4754 140.7422 140.8095 140.9506 140.9904 141.0837 141.5665 141.6179 141.8440 142.0933 142.1535 142.3121 142.5215 142.5997 142.8221 142.9267 143.0505 143.1528 143.2556 143.5017 143.5699 143.7533 143.8563 143.9247 144.1758 144.1994 144.2827 144.5609 144.7732 144.8902 144.9360 145.0422 145.3330 145.6061 145.8799 145.9256 146.0442 146.0841 146.3496 146.5015 146.7829 146.8377 146.9704 147.2909 147.3669 147.4901 147.6958 147.7656 147.8316 147.9640 148.1379 148.3338 148.4302 148.5291 148.9635 149.1609 149.1686 149.4958 149.7368 149.8961 150.3620 150.4284 150.7910 150.9504 151.2393 151.6138 151.7334 152.1880 152.3866 152.5166 152.6583 152.7464 152.9092 153.1902 153.4914 153.8101 153.9842 154.0149 154.2121 154.4876 154.5579 154.7620 154.9305 154.9542 155.1544 155.3535 155.4074 155.8416 155.8975 156.1172 156.3902 156.6189 156.7125 156.9621 157.4447 157.5849 158.0620 158.2521 158.9515 159.0522 159.2101 159.5387 159.7529 160.8460 161.0830 161.4661 161.6993 162.5372 163.0442 163.4295 163.7080 163.7846 164.1353 164.9182 165.5223 166.5994 166.7099 167.3618 167.6655 168.1379 168.1550 168.4076 168.5507 168.8669 170.7129 171.2907 171.6023 172.7602 173.0837 173.8813 173.9871 174.9319 176.0458 176.5309 176.7213 176.8606 177.5358 178.1693 178.3718 178.7047 179.4732 180.3093 182.0002 183.3825 184.9574 185.1836 185.2059 185.3365 185.6304 186.2755 186.5587 186.6476 187.1379 187.4306 188.1333 188.4134 188.9430 189.0234 189.2401 189.9311 190.8070 191.0509 191.5464 191.7162 191.8500 192.1514 193.2626 193.4912 195.2031 195.6731 196.2137 196.9505 197.4550 200.9833 201.0565 201.3332 201.5455 202.8931 205.7531 206.4029 206.7084 207.2117 213.7217 214.5704 217.2951 221.8706 223.1254 223.9123 226.9595 229.6026 260.4128 264.5130 277.2268 295.1392 297.6715 312.7202 618.7509 621.2902 629.9183 630.1226 633.3991 635.2536 637.6386 638.4109 641.4415 642.0158 643.9639 645.6030 646.2622 646.6337 647.2894 648.7781 714.2472 881.1105 882.1321 888.1806 892.7751 894.8975 899.8274 906.2743 1193.8696 1199.3637 1201.2943 1207.9791 1208.5058 1209.9195 1211.5990 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 Cl S O O O O O O O N N N N N N N 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 -0.037310 0.863012 -0.266161 -0.205062 -0.457203 -0.437082 -0.392537 -0.264811 -0.262738 0.180496 -0.262086 -0.190410 -0.193938 -0.164626 -0.410488 -0.413393 -0.102820 -0.022605 0.108762 0.216030 -0.007495 0.098626 -0.247815 -0.170273 0.352537 0.370741 0.390559 0.418276 -0.303907 -0.123604 -0.118401 0.078338 0.088933 0.091140 0.084882 0.103448 0.081313 0.137313 0.121419 0.114508 0.196250 0.166454 0.123913 0.106709 0.106648 0.122080 0.124493 0.097125 0.110760 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 Cl S O O O O O O O N N N N N N N 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 17.0373 15.1370 8.2662 8.2051 8.4572 8.4371 8.3925 8.2648 8.2627 6.8195 7.2621 7.1904 7.1939 7.1646 7.4105 7.4134 6.1028 6.0226 5.8912 5.7840 6.0075 5.9014 6.2478 6.1703 5.6475 5.6293 5.6094 5.5817 6.3039 6.1236 6.1184 0.9217 0.9111 0.9089 0.9151 0.8966 0.9187 0.8627 0.8786 0.8855 0.8038 0.8335 0.8761 0.8933 0.8934 0.8779 0.8755 0.9029 0.8892 17.0000 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0373 0.8630 -0.2662 -0.2051 -0.4572 -0.4371 -0.3925 -0.2648 -0.2627 0.1805 -0.2621 -0.1904 -0.1939 -0.1646 -0.4105 -0.4134 -0.1028 -0.0226 0.1088 0.2160 -0.0075 0.0986 -0.2478 -0.1703 0.3525 0.3707 0.3906 0.4183 -0.3039 -0.1236 -0.1184 0.0783 0.0889 0.0911 0.0849 0.1034 0.0813 0.1373 0.1214 0.1145 0.1962 0.1665 0.1239 0.1067 0.1066 0.1221 0.1245 0.0971 0.1108 1.2744 5.8960 2.1720 1.9796 2.0395 2.0689 2.1212 2.1489 2.1545 3.3419 2.8672 3.0920 2.8836 3.1711 2.9696 2.9641 4.0615 3.6601 3.9097 4.1698 3.9667 4.2396 3.9475 3.8614 4.3944 4.2465 4.0558 3.9922 3.9547 3.8803 3.8700 1.0019 1.0005 0.9999 1.0126 1.0080 1.0082 1.0001 0.9942 1.0077 1.0877 1.0364 1.0234 0.9973 0.9975 0.9942 0.9957 1.0019 0.9948 1.2744 5.8960 2.1720 1.9796 2.0395 2.0689 2.1212 2.1489 2.1545 3.3419 2.8672 3.0920 2.8836 3.1711 2.9696 2.9641 4.0615 3.6601 3.9097 4.1698 3.9667 4.2396 3.9475 3.8614 4.3944 4.2465 4.0558 3.9922 3.9547 3.8803 3.8700 1.0019 1.0005 0.9999 1.0126 1.0080 1.0082 1.0001 0.9942 1.0077 1.0877 1.0364 1.0234 0.9973 0.9975 0.9942 0.9957 1.0019 0.9948 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.2079 1.8815 1.9117 1.0123 0.9079 0.9272 1.1873 0.8541 0.9856 1.9928 1.1977 0.8930 1.2062 0.8861 1.0686 1.3049 0.8896 0.1484 1.5763 1.1391 0.8840 1.8522 1.1171 1.1131 0.9508 1.4999 1.3435 1.4440 1.2826 0.1136 1.4394 0.9429 1.3065 0.9511 0.9651 0.9971 0.9855 0.9780 0.9864 0.9884 0.9833 0.9699 0.9711 0.9738 1.3887 1.3959 0.9807 0.9784 0.9785 0.9854 0.9872 0.9737 0.9814 0 21 1 4 1 5 1 11 1 16 2 18 2 19 3 12 3 20 6 24 7 26 7 29 8 27 8 30 9 10 9 16 9 23 10 16 10 21 11 24 11 40 12 19 13 24 13 25 13 41 14 25 14 26 15 25 15 27 15 40 16 17 17 19 17 21 18 20 18 22 18 31 20 32 20 33 22 34 22 35 22 36 23 37 23 38 23 39 26 28 27 28 28 42 29 43 29 44 29 45 30 46 30 47 30 48 -0.031299475 -2350.810327568464 18.91694 -17.50489 1.41205 9.71115 -8.06751 1.64364 -1.00798 1.48174 0.47376 2.21808 5.63791