Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 49 50 51 52 53 Cl O O N N N 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 H H H H H 1 2 2 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 5 5 5 5 5 349.6858999999997 AuxInfo=1/0/N:25,24,15,16,23,19,12,14,10,18,13,17,26,8,9,7,22,11,21,20,1,4,6,5,3,2/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:54nClOONN2N2C3C3C3CC3C3CC3CCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s2s9;s7;s3s10;s11s12;s8;s9;s2;s4s17;s3;s4s5;s1s20;s6s21;s22;s19;s23;s5s6;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s4;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:.4787,-1.9748,1.7144;3.2118,2.0793,-.1993;-4.1675,.3978,1.3369;2.9811,-.8403,.5111;2.2612,-1.0004,-1.6726;.1207,-1.8356,-2.2242;-.8438,1.9416,.7131;-.4039,2.0131,-.6138;.9669,2.0456,-.9092;-2.2983,1.8604,1.0936;1.8933,2.0053,.1352;.1073,1.9103,1.7246;-2.8227,.4408,.9524;1.4605,1.9457,1.453;-1.3774,2.0385,-1.7601;1.4334,2.1576,-2.333;4.1635,1.3469,.5299;4.189,-.1333,.1684;-4.7276,-.8838,1.2453;2.0227,-1.1723,-.3761;.7895,-1.7178,.03;-.1449,-2.0473,-.9319;-1.4635,-2.6777,-.5855;-6.1635,-.8343,1.7176;-2.4809,-2.649,-1.7132;1.3038,-1.335,-2.5135;-2.9128,2.5389,.4978;-2.4203,2.177,2.1319;-.2196,1.866,2.7567;-2.2099,-.2307,1.5741;-2.6989,.0988,-.0874;2.1617,1.9475,2.277;-1.3279,1.1126,-2.3389;-2.4079,2.1585,-1.4355;-1.1607,2.8554,-2.4496;.8457,1.5262,-2.9984;1.3328,3.184,-2.696;2.4742,1.8704,-2.4448;5.1334,1.7791,.2754;4.0451,1.4719,1.6122;5.0343,-.5953,.6878;4.3588,-.253,-.8996;2.7351,-.9008,1.4846;-4.1576,-1.6015,1.8555;-4.6843,-1.2543,.2094;-1.8756,-2.1957,.3026;-1.2697,-3.7124,-.2826;-6.7563,-.1558,1.1045;-6.6142,-1.8248,1.656;-6.2258,-.4998,2.7528;-3.4127,-3.1081,-1.3828;-2.7015,-1.6274,-2.0227;-2.1272,-3.1843,-2.5912;1.5172,-1.1749,-3.5653; 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 1584 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 202 Dim 1209 ENuc 2749.4548016684 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 2.963e-06 Time for diagonalization 0.264 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.255 sec Total time needed 0.525 sec 17 8 8 7 7 7 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 1 1 1 1 1 349.6858999999997 AuxInfo=1/0/N:25,24,15,16,23,19,12,14,10,18,13,17,26,8,9,7,22,11,21,20,1,4,6,5,3,2/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:54nClOONN2N2C3C3C3CC3C3CC3CCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s2s9;s7;s3s10;s11s12;s8;s9;s2;s4s17;s3;s4s5;s1s20;s6s21;s22;s19;s23;s5s6;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s4;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:.4787,-1.9748,1.7144;3.2118,2.0793,-.1993;-4.1675,.3978,1.3369;2.9811,-.8403,.5111;2.2612,-1.0004,-1.6726;.1207,-1.8356,-2.2242;-.8438,1.9416,.7131;-.4039,2.0131,-.6138;.9669,2.0456,-.9092;-2.2983,1.8604,1.0936;1.8933,2.0053,.1352;.1073,1.9103,1.7246;-2.8227,.4408,.9524;1.4605,1.9457,1.453;-1.3774,2.0385,-1.7601;1.4334,2.1576,-2.333;4.1635,1.3469,.5299;4.189,-.1333,.1684;-4.7276,-.8838,1.2453;2.0227,-1.1723,-.3761;.7895,-1.7178,.03;-.1449,-2.0473,-.9319;-1.4635,-2.6777,-.5855;-6.1635,-.8343,1.7176;-2.4809,-2.649,-1.7132;1.3038,-1.335,-2.5135;-2.9128,2.5389,.4978;-2.4203,2.177,2.1319;-.2196,1.866,2.7567;-2.2099,-.2307,1.5741;-2.6989,.0988,-.0874;2.1617,1.9475,2.277;-1.3279,1.1126,-2.3389;-2.4079,2.1585,-1.4355;-1.1607,2.8554,-2.4496;.8457,1.5262,-2.9984;1.3328,3.184,-2.696;2.4742,1.8704,-2.4448;5.1334,1.7791,.2754;4.0451,1.4719,1.6122;5.0343,-.5953,.6878;4.3588,-.253,-.8996;2.7351,-.9008,1.4846;-4.1576,-1.6015,1.8555;-4.6843,-1.2543,.2094;-1.8756,-2.1957,.3026;-1.2697,-3.7124,-.2826;-6.7563,-.1558,1.1045;-6.6142,-1.8248,1.656;-6.2258,-.4998,2.7528;-3.4127,-3.1081,-1.3828;-2.7015,-1.6274,-2.0227;-2.1272,-3.1843,-2.5912;1.5172,-1.1749,-3.5653; 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 4 349.6858999999997 AuxInfo=1/0/N:25,24,15,16,23,19,12,14,10,18,13,17,26,8,9,7,22,11,21,20,1,4,6,5,3,2/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:54nClOONN2N2C3C3C3CC3C3CC3CCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s2s9;s7;s3s10;s11s12;s8;s9;s2;s4s17;s3;s4s5;s1s20;s6s21;s22;s19;s23;s5s6;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s4;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:.4787,-1.9748,1.7144;3.2118,2.0793,-.1993;-4.1675,.3978,1.3369;2.9811,-.8403,.5111;2.2612,-1.0004,-1.6726;.1207,-1.8356,-2.2242;-.8438,1.9416,.7131;-.4039,2.0131,-.6138;.9669,2.0456,-.9092;-2.2983,1.8604,1.0936;1.8933,2.0053,.1352;.1073,1.9103,1.7246;-2.8227,.4408,.9524;1.4605,1.9457,1.453;-1.3774,2.0385,-1.7601;1.4334,2.1576,-2.333;4.1635,1.3469,.5299;4.189,-.1333,.1684;-4.7276,-.8838,1.2453;2.0227,-1.1723,-.3761;.7895,-1.7178,.03;-.1449,-2.0473,-.9319;-1.4635,-2.6777,-.5855;-6.1635,-.8343,1.7176;-2.4809,-2.649,-1.7132;1.3038,-1.335,-2.5135;-2.9128,2.5389,.4978;-2.4203,2.177,2.1319;-.2196,1.866,2.7567;-2.2099,-.2307,1.5741;-2.6989,.0988,-.0874;2.1617,1.9475,2.277;-1.3279,1.1126,-2.3389;-2.4079,2.1585,-1.4355;-1.1607,2.8554,-2.4496;.8457,1.5262,-2.9984;1.3328,3.184,-2.696;2.4742,1.8704,-2.4448;5.1334,1.7791,.2754;4.0451,1.4719,1.6122;5.0343,-.5953,.6878;4.3588,-.253,-.8996;2.7351,-.9008,1.4846;-4.1576,-1.6015,1.8555;-4.6843,-1.2543,.2094;-1.8756,-2.1957,.3026;-1.2697,-3.7124,-.2826;-6.7563,-.1558,1.1045;-6.6142,-1.8248,1.656;-6.2258,-.4998,2.7528;-3.4127,-3.1081,-1.3828;-2.7015,-1.6274,-2.0227;-2.1272,-3.1843,-2.5912;1.5172,-1.1749,-3.5653; -1554.00907645 2749.45480167 -4303.46387812 -7590.45676578 3286.99288766 -3102.47189658 1548.46282013 2.00358178 100.999931242291 100.999931242291 201.999862484581 -128.894222771379 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5594 -524.0092 -523.3074 -393.3207 -392.3008 -392.1565 -282.3148 -281.4161 -281.3616 -281.3490 -281.3081 -281.1201 -280.8318 -280.7987 -280.7374 -279.8217 -279.8204 -279.6572 -279.5918 -279.5087 -279.4741 -279.4697 -279.3296 -279.2529 -279.2388 -279.1458 -260.8227 -199.6588 -199.4213 -199.4178 -32.2956 -31.4836 -30.6782 -29.2225 -27.4997 -27.0044 -26.7105 -24.9466 -24.6467 -24.3854 -24.2336 -23.7516 -23.2852 -22.7019 -21.9201 -21.5108 -21.1987 -20.8231 -20.5282 -19.8748 -19.4797 -19.3713 -18.7061 -18.3547 -17.8085 -17.5483 -17.0609 -16.6478 -16.4445 -16.3346 -16.0220 -15.6797 -15.6421 -15.3959 -15.2332 -15.1038 -14.7864 -14.6142 -14.5475 -14.3112 -14.2253 -14.0753 -14.0546 -13.5871 -13.4151 -13.3809 -13.2082 -13.0573 -12.9907 -12.8739 -12.8004 -12.6433 -12.6179 -12.4606 -12.3544 -12.3103 -11.9867 -11.8335 -11.7258 -11.6082 -11.5096 -11.3663 -11.1729 -10.8236 -10.6595 -9.9955 -9.5657 -9.4634 -8.9119 -8.4992 -8.0018 1.1944 1.5752 1.9619 2.2214 2.8528 2.9859 3.1444 3.3540 3.6177 3.6827 3.8759 4.0734 4.1096 4.2304 4.4845 4.5840 4.6902 4.7477 4.8562 4.9931 5.1678 5.2436 5.3398 5.3795 5.5052 5.5543 5.6400 5.7724 5.8884 5.9322 6.0098 6.1763 6.2298 6.2735 6.4698 6.5672 6.6470 6.8168 6.8966 6.9493 7.1016 7.1949 7.2776 7.4492 7.5756 7.7599 7.7948 7.8656 7.9271 8.0153 8.1722 8.3035 8.4108 8.4521 8.6979 8.7368 8.8640 8.9060 9.0246 9.1671 9.3246 9.5281 9.5891 9.7086 9.7428 9.8506 9.9244 10.0576 10.1374 10.1975 10.4190 10.4764 10.5506 10.6982 10.7788 10.9294 10.9711 11.1110 11.4164 11.4481 11.5405 11.6693 11.8078 11.8168 11.9316 12.0114 12.1365 12.2554 12.3515 12.3934 12.4797 12.6672 12.7648 12.8247 12.8563 13.0289 13.0960 13.2355 13.2596 13.2999 13.4055 13.4423 13.4844 13.7040 13.7817 13.8629 13.9663 14.0538 14.1952 14.3080 14.3633 14.3851 14.4721 14.5918 14.7061 14.7696 14.8167 14.8747 15.0330 15.0709 15.0953 15.2276 15.2815 15.3997 15.4324 15.5071 15.5752 15.6879 15.7328 15.8740 15.9441 16.0988 16.1737 16.2408 16.3920 16.4891 16.6024 16.6912 16.8157 16.8671 16.9387 17.0816 17.1606 17.2981 17.3854 17.6527 17.7421 17.8599 17.9684 18.0971 18.1997 18.3156 18.4079 18.4540 18.6483 18.8190 18.9250 18.9972 19.3730 19.4697 19.5061 19.5948 19.7225 19.8509 20.0279 20.2321 20.3745 20.4703 20.4880 20.6764 20.8568 20.9690 21.1125 21.2536 21.3729 21.4462 21.5004 21.5716 21.6842 21.9287 22.0552 22.1155 22.2186 22.2832 22.6495 22.6767 22.8037 22.9440 23.1328 23.2801 23.3430 23.5161 23.6917 23.7506 23.8600 23.9982 24.1059 24.3284 24.3890 24.5687 24.7145 24.9249 24.9645 25.1346 25.2743 25.4171 25.4897 25.7401 25.8786 25.9743 26.1979 26.3132 26.3981 26.4610 26.6687 26.7084 26.8322 26.9832 27.1062 27.3269 27.4363 27.4711 27.5973 27.7358 28.0367 28.1917 28.2555 28.4424 28.6042 28.8215 28.8443 29.2587 29.3861 29.4239 29.4860 29.5976 29.6810 29.7808 29.8629 29.9481 30.0336 30.2367 30.3743 30.5292 30.5691 30.7689 30.9019 31.0017 31.0638 31.0800 31.2038 31.3478 31.4879 31.6055 31.8071 31.9826 32.2033 32.2574 32.3664 32.5788 32.6097 32.7989 32.8980 32.9345 33.0618 33.2671 33.2995 33.3700 33.4223 33.5071 33.7288 33.7994 33.8678 33.9836 34.0656 34.3356 34.3772 34.5809 34.6785 34.7251 34.9360 35.0931 35.2008 35.3549 35.4266 35.5554 35.6761 35.7722 35.9998 36.2411 36.3178 36.4655 36.6324 36.7672 36.9761 37.0432 37.2651 37.4120 37.5513 37.6528 37.7860 37.9931 38.0949 38.3741 38.4528 38.7356 38.8709 38.9828 39.0260 39.0889 39.2983 39.3513 39.5714 39.6431 39.7119 39.7848 40.2569 40.2973 40.3713 40.5501 40.6176 40.7474 40.9635 41.1082 41.2974 41.4366 41.4957 41.5452 41.6988 41.8201 41.8570 42.0849 42.1929 42.2327 42.3249 42.4347 42.5929 42.7373 42.8204 42.8932 43.1398 43.2322 43.3695 43.3950 43.5622 43.6236 43.6679 43.8451 43.8786 44.0576 44.1140 44.1708 44.3333 44.4347 44.5637 44.7495 44.8061 44.9536 45.0273 45.1687 45.3135 45.4437 45.5656 45.8200 45.9262 46.0690 46.1906 46.3369 46.4823 46.5429 46.6836 46.8374 47.0178 47.1454 47.1895 47.4227 47.5537 47.6446 47.7512 47.9943 48.1720 48.3860 48.5390 48.6732 49.1031 49.1523 49.1954 49.4595 49.9481 50.0074 50.2756 50.3810 50.4770 50.6068 50.7262 50.9839 51.0719 51.2377 51.4989 51.7519 51.8656 52.0476 52.1184 52.3246 52.7058 52.9104 53.1789 53.2725 53.4947 53.7612 53.9558 54.1375 54.3441 54.6231 54.7592 55.1199 55.2307 55.6121 55.7699 55.9502 56.0453 56.4731 56.5823 56.7975 56.8901 57.1057 57.2044 57.5942 57.7548 57.9812 58.1768 58.3638 58.6136 58.8428 58.9475 59.1632 59.3069 59.4159 59.5475 59.6905 59.9434 60.0055 60.3509 60.4707 60.5113 60.7426 60.8224 61.0708 61.2883 61.5032 61.6382 61.8608 61.9715 62.1518 62.6160 62.7401 62.9892 63.0323 63.2273 63.3581 63.5209 63.7864 64.1403 64.2444 64.5239 64.6654 65.0945 65.1828 65.3188 65.5236 65.7789 66.0169 66.0457 66.2709 66.7915 66.8727 67.1327 67.3904 67.4864 67.7712 67.9267 68.2110 68.6995 69.1693 69.2562 69.4259 69.7182 70.1711 70.4157 70.5803 70.6753 71.1457 71.3968 71.5695 71.8953 72.0162 72.1266 72.2381 72.3128 72.5967 72.7460 72.9131 72.9881 73.1657 73.2206 73.3233 73.4187 73.7425 73.7750 74.2115 74.4975 74.5636 74.8949 75.0510 75.2778 75.3679 75.4407 75.8731 76.0218 76.1506 76.3917 76.6201 76.7669 77.0334 77.1202 77.2863 77.3778 77.5284 77.8252 78.0271 78.1402 78.2028 78.2898 78.4691 78.8891 78.9413 79.1215 79.1420 79.2983 79.5168 79.6054 79.7051 79.9347 80.0504 80.0881 80.4034 80.5040 80.6580 80.7073 80.8075 80.8998 81.0498 81.1766 81.3111 81.4008 81.5366 81.7640 81.9338 81.9632 82.1501 82.3244 82.4639 82.6085 82.6390 82.9202 83.0085 83.1441 83.1969 83.2481 83.5510 83.6041 83.7903 83.8196 83.9957 83.9965 84.1131 84.3300 84.3819 84.4377 84.5892 84.7796 84.9134 85.0227 85.0718 85.2300 85.3738 85.5397 85.6657 85.7528 85.9177 86.1312 86.2589 86.4551 86.4628 86.5744 86.6762 86.8092 86.8672 86.9223 86.9930 87.1880 87.3626 87.4524 87.5565 87.6077 87.6906 87.8458 87.9996 88.1373 88.3071 88.4229 88.4868 88.6649 88.7608 88.8920 88.9259 88.9918 89.1249 89.2543 89.3118 89.5447 89.5821 89.7274 89.8450 89.8943 90.0181 90.1724 90.2060 90.3274 90.3915 90.6237 90.6673 90.9055 91.1065 91.1819 91.4209 91.6883 91.7808 91.9014 91.9632 92.1296 92.2217 92.3530 92.6759 92.7811 92.9466 93.1639 93.2473 93.4287 93.5385 93.6245 93.6355 93.9036 94.0440 94.1330 94.3512 94.4290 94.5632 94.6123 94.8343 95.0111 95.2914 95.3793 95.5520 95.9710 96.0019 96.0973 96.2883 96.3676 96.5674 96.7880 96.9186 97.0005 97.2287 97.2816 97.3937 97.4526 97.7252 97.8891 97.9339 98.0053 98.0348 98.1689 98.3671 98.4681 98.5581 98.6809 98.9350 99.0010 99.4883 99.5148 99.6055 99.6885 99.7452 99.9407 100.0602 100.0928 100.3991 100.4722 100.4919 100.6346 100.8773 100.9884 101.0297 101.2380 101.3330 101.4538 101.5194 101.6205 101.7667 101.8957 101.9368 102.0683 102.3206 102.3578 102.4647 102.6076 102.8081 102.8815 103.1738 103.2812 103.3765 103.4942 103.6268 103.6969 103.9879 104.2597 104.2991 104.4563 104.5908 104.7788 104.8578 105.1159 105.3014 105.4677 105.5714 105.7736 106.0913 106.2620 106.3962 106.5113 106.5609 106.8217 107.0760 107.1387 107.3162 107.4512 107.5771 107.6177 107.7043 107.9386 108.0441 108.0650 108.5949 108.7577 108.7842 108.9056 109.1385 109.1912 109.3818 109.4954 109.6004 109.8187 109.8749 110.0846 110.2055 110.4034 110.5098 110.5563 110.6948 110.7656 110.9056 110.9735 111.1947 111.4099 111.5576 111.6852 111.7620 111.9156 111.9366 112.0899 112.1710 112.2908 112.4539 112.6318 112.7227 112.9000 113.0289 113.2174 113.3189 113.4302 113.5255 113.7989 113.8218 113.9275 114.0868 114.2535 114.4352 114.5614 114.8475 114.9444 114.9760 115.0681 115.1329 115.2172 115.5183 115.5702 115.7587 115.9790 116.0542 116.0980 116.3217 116.4127 116.6407 116.8189 116.9284 117.0228 117.1155 117.3026 117.3877 117.4277 117.6373 117.8341 117.9435 118.1268 118.2831 118.4477 118.7657 118.7884 118.9562 119.0934 119.1965 119.2487 119.5581 119.6487 119.7339 119.8571 120.1127 120.2246 120.3098 120.5293 120.5802 120.8521 121.2288 121.3089 121.3821 121.5737 121.6507 121.8539 121.9501 122.0953 122.1151 122.3732 122.5725 122.8710 123.0409 123.1503 123.2707 123.4570 123.6720 123.7242 124.1159 124.3234 124.4640 124.5854 125.0279 125.2568 125.5983 125.6416 125.8724 126.0123 126.1903 126.4601 126.5307 126.6734 127.0435 127.2945 127.4951 127.5697 127.7978 127.9709 128.0919 128.3202 128.5343 128.7138 129.1659 129.2604 129.3737 129.6448 129.9712 130.3038 130.4498 130.6438 130.8176 131.0766 131.2640 131.4388 131.7146 131.8074 132.0477 132.1846 132.3205 132.5023 132.9046 132.9791 133.3033 133.4344 133.5802 133.7499 133.8117 134.1070 134.3616 134.7632 134.8452 135.1352 135.3681 135.4386 135.8251 135.8704 135.9411 136.0188 136.2776 136.4165 136.6308 136.7214 136.9838 137.5606 137.6727 137.7428 137.9336 138.1748 138.3719 138.5282 138.7378 138.9299 139.0624 139.2939 139.5068 139.8896 140.0248 140.1216 140.4217 140.8756 141.1270 141.1746 141.5020 141.6282 141.7165 141.8840 142.0633 142.3868 142.5248 142.7081 142.7654 143.1029 143.2798 143.5408 143.5677 143.9019 144.0591 144.5997 144.8553 145.0439 145.5877 145.6475 145.9191 146.0937 146.2909 146.5474 146.9471 147.1464 147.4675 147.7070 147.8628 148.1075 148.2769 148.3869 148.4857 148.6184 148.7637 148.9494 149.0468 149.1829 149.2527 149.6296 149.7837 150.0285 150.1751 150.2626 150.6517 150.7260 150.9001 150.9688 151.0720 151.4023 151.4438 151.7598 152.0039 152.2016 152.3056 152.5215 152.7743 152.8277 153.0221 153.0966 153.3591 153.5984 153.7026 153.9275 154.1627 154.4116 154.4319 154.7198 154.9535 155.2441 155.5701 155.6077 155.7743 156.0176 156.2338 156.7734 157.0196 157.3969 157.4581 157.6401 157.7696 158.1605 158.3218 158.5575 158.7893 158.9960 159.0925 159.3671 159.3953 159.5792 159.7074 160.0586 160.3735 160.9215 161.2180 161.2326 162.1694 162.7707 163.6297 164.4516 164.9131 165.6558 166.5639 166.8826 167.1371 169.3292 169.6475 170.1810 170.3550 172.4143 174.1252 174.9035 175.0858 176.6012 178.1214 180.3050 181.2379 185.8417 187.6587 188.2559 189.0904 191.2776 191.4822 194.5147 196.2382 202.4573 203.6353 206.6762 207.3079 222.9915 224.5037 225.0337 228.2287 230.0613 297.1665 299.4732 314.0071 618.6310 621.8765 633.3346 633.8493 635.2031 636.1006 636.9990 638.4464 638.7943 640.6535 641.3886 642.6589 642.9426 643.8774 644.8008 646.4424 648.0161 649.1802 650.1394 658.7243 716.6592 887.1837 895.1844 905.1509 1210.5629 1213.8407 -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 52 53 Cl O O N N N 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 H H H H H -0.101963 -0.314600 -0.312585 -0.181451 -0.348716 -0.336478 0.171862 -0.196994 0.069607 -0.103067 0.224861 -0.202014 0.040001 -0.178685 -0.317223 -0.280572 -0.018426 -0.029685 0.062463 0.294796 -0.107547 0.215814 -0.107862 -0.243373 -0.256300 0.090191 0.084705 0.074182 0.099546 0.057526 0.034035 0.112302 0.095804 0.091180 0.108985 0.087107 0.108828 0.106746 0.099237 0.076732 0.094829 0.104049 0.136755 0.056390 0.052884 0.058508 0.101867 0.082717 0.070972 0.082892 0.085009 0.083732 0.100157 0.120271 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 Cl O O N N N 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 H H H H H 17.1020 8.3146 8.3126 7.1815 7.3487 7.3365 5.8281 6.1970 5.9304 6.1031 5.7751 6.2020 5.9600 6.1787 6.3172 6.2806 6.0184 6.0297 5.9375 5.7052 6.1075 5.7842 6.1079 6.2434 6.2563 5.9098 0.9153 0.9258 0.9005 0.9425 0.9660 0.8877 0.9042 0.9088 0.8910 0.9129 0.8912 0.8933 0.9008 0.9233 0.9052 0.8960 0.8632 0.9436 0.9471 0.9415 0.8981 0.9173 0.9290 0.9171 0.9150 0.9163 0.8998 0.8797 17.0000 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1020 -0.3146 -0.3126 -0.1815 -0.3487 -0.3365 0.1719 -0.1970 0.0696 -0.1031 0.2249 -0.2020 0.0400 -0.1787 -0.3172 -0.2806 -0.0184 -0.0297 0.0625 0.2948 -0.1075 0.2158 -0.1079 -0.2434 -0.2563 0.0902 0.0847 0.0742 0.0995 0.0575 0.0340 0.1123 0.0958 0.0912 0.1090 0.0871 0.1088 0.1067 0.0992 0.0767 0.0948 0.1040 0.1368 0.0564 0.0529 0.0585 0.1019 0.0827 0.0710 0.0829 0.0850 0.0837 0.1002 0.1203 1.2396 2.0767 2.0197 3.2082 2.9745 2.9635 3.4610 3.7266 3.5958 3.8146 3.7370 4.0180 3.9909 3.8957 3.9250 3.9158 3.9472 3.8230 3.8970 4.0596 3.9026 3.7518 3.8945 3.9807 3.9350 4.1535 1.0125 1.0188 1.0132 0.9994 0.9841 1.0085 1.0000 1.0094 0.9983 0.9921 0.9982 1.0224 1.0090 0.9944 1.0079 1.0362 1.0569 0.9843 0.9851 1.0146 1.0063 1.0068 1.0082 1.0072 1.0027 1.0011 1.0213 0.9944 1.2396 2.0767 2.0197 3.2082 2.9745 2.9635 3.4610 3.7266 3.5958 3.8146 3.7370 4.0180 3.9909 3.8957 3.9250 3.9158 3.9472 3.8230 3.8970 4.0596 3.9026 3.7518 3.8945 3.9807 3.9350 4.1535 1.0125 1.0188 1.0132 0.9994 0.9841 1.0085 1.0000 1.0094 0.9983 0.9921 0.9982 1.0224 1.0090 0.9944 1.0079 1.0362 1.0569 0.9843 0.9851 1.0146 1.0063 1.0068 1.0082 1.0072 1.0027 1.0011 1.0213 0.9944 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1051 1.0570 0.9439 1.0323 0.9722 0.8942 1.2817 0.9772 1.3509 1.4796 1.3263 1.5258 1.2975 0.8492 1.3717 1.3452 0.9547 1.3194 0.9478 0.9667 1.0197 1.0093 1.3009 1.4549 0.9868 0.9817 0.9711 0.9907 1.0039 1.0041 0.9986 1.0001 0.9874 0.9874 0.9417 0.9887 1.0074 0.9951 0.9862 0.9834 0.9705 0.9712 1.2526 1.4092 0.9742 0.9308 1.0131 0.9698 0.9929 0.9890 0.9943 1.0014 0.9942 0.9854 0.9859 0 20 1 10 1 16 2 12 2 18 3 17 3 19 3 42 4 19 4 25 5 21 5 25 6 7 6 9 6 11 7 8 7 14 8 10 8 15 9 12 9 26 9 27 10 13 11 13 11 28 12 29 12 30 13 31 14 32 14 33 14 34 15 35 15 36 15 37 16 17 16 38 16 39 17 40 17 41 18 23 18 43 18 44 19 20 20 21 21 22 22 24 22 45 22 46 23 47 23 48 23 49 24 50 24 51 24 52 25 53 -0.035639718 -1554.044716170857 -24.47657 25.15656 0.67999 5.08891 -5.48342 -0.39451 -6.32292 6.96660 0.64368 1.01605 2.58259