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:1.0738,-.4471,-2.6749;2.8854,1.8028,1.2194;-4.8214,1.3291,.8087;3.375,-.269,-.7395;2.624,-1.9571,.6303;.5269,-2.9947,.2955;-1.1022,.8303,.5217;-.4311,1.7352,-.3075;.9181,2.0441,-.0758;-2.5554,.4792,.3449;1.5814,1.4623,1.0055;-.4136,.2781,1.5959;-3.4504,1.5313,1.0061;.9056,.5926,1.8517;-1.1111,2.3837,-1.4808;1.6366,2.9859,-.9986;3.8138,.7736,1.4892;4.3764,.1567,.2101;-5.3762,.2727,1.5484;2.4407,-1.1964,-.4461;1.287,-1.3723,-1.2287;.3211,-2.2609,-.8003;-.981,-2.4201,-1.5294;-6.8805,.3036,1.3888;-1.9801,-3.3269,-.8327;1.6678,-2.8154,.9275;-2.7368,-.5021,.7912;-2.8295,.3838,-.7083;-.9237,-.4178,2.2514;-3.2201,2.5144,.5876;-3.2058,1.5816,2.0781;1.3991,.1542,2.7086;-2.1612,2.1169,-1.5655;-1.0618,3.4725,-1.4187;-.6315,2.1,-2.4201;2.6812,3.1098,-.727;1.5929,2.6368,-2.0331;1.1831,3.9792,-.9872;4.6343,1.2281,2.0482;3.3884,-.0105,2.1168;5.0153,-.6846,.4866;5.0059,.8811,-.3073;3.1448,.3781,-1.4735;-5.1089,.3648,2.6123;-4.9925,-.7014,1.2136;-.7738,-2.7908,-2.5382;-1.4147,-1.4267,-1.6753;-7.1664,.1925,.3426;-7.3356,-.5128,1.95;-7.2962,1.2414,1.7569;-2.2183,-2.9629,.1658;-2.9052,-3.3687,-1.4073;-1.5991,-4.3402,-.7242;1.839,-3.4354,1.8014; 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 2735.8191828036 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 2.651e-06 Time for diagonalization 0.269 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 0.530 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:1.0738,-.4471,-2.6749;2.8854,1.8028,1.2194;-4.8214,1.3291,.8087;3.375,-.269,-.7395;2.624,-1.9571,.6303;.5269,-2.9947,.2955;-1.1022,.8303,.5217;-.4311,1.7352,-.3075;.9181,2.0441,-.0758;-2.5554,.4792,.3449;1.5814,1.4623,1.0055;-.4136,.2781,1.5959;-3.4504,1.5313,1.0061;.9056,.5926,1.8517;-1.1111,2.3837,-1.4808;1.6366,2.9859,-.9986;3.8138,.7736,1.4892;4.3764,.1567,.2101;-5.3762,.2727,1.5484;2.4407,-1.1964,-.4461;1.287,-1.3723,-1.2287;.3211,-2.2609,-.8003;-.981,-2.4201,-1.5294;-6.8805,.3036,1.3888;-1.9801,-3.3269,-.8327;1.6678,-2.8154,.9275;-2.7368,-.5021,.7912;-2.8295,.3838,-.7083;-.9237,-.4178,2.2514;-3.2201,2.5144,.5876;-3.2058,1.5816,2.0781;1.3991,.1542,2.7086;-2.1611,2.1169,-1.5655;-1.0618,3.4725,-1.4187;-.6315,2.1,-2.4201;2.6812,3.1098,-.727;1.5929,2.6368,-2.0331;1.1831,3.9792,-.9872;4.6343,1.2281,2.0482;3.3884,-.0105,2.1168;5.0153,-.6846,.4866;5.0059,.8811,-.3073;3.1448,.3781,-1.4735;-5.1089,.3648,2.6123;-4.9925,-.7014,1.2136;-.7738,-2.7908,-2.5382;-1.4147,-1.4267,-1.6753;-7.1664,.1925,.3426;-7.3356,-.5128,1.95;-7.2962,1.2414,1.7569;-2.2183,-2.9629,.1658;-2.9052,-3.3687,-1.4073;-1.5991,-4.3402,-.7242;1.839,-3.4354,1.8014; 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:1.0738,-.4471,-2.6749;2.8854,1.8028,1.2194;-4.8214,1.3291,.8087;3.375,-.269,-.7395;2.624,-1.9571,.6303;.5269,-2.9947,.2955;-1.1022,.8303,.5217;-.4311,1.7352,-.3075;.9181,2.0441,-.0758;-2.5554,.4792,.3449;1.5814,1.4623,1.0055;-.4136,.2781,1.5959;-3.4504,1.5313,1.0061;.9056,.5926,1.8517;-1.1111,2.3837,-1.4808;1.6366,2.9859,-.9986;3.8138,.7736,1.4892;4.3764,.1567,.2101;-5.3762,.2727,1.5484;2.4407,-1.1964,-.4461;1.287,-1.3723,-1.2287;.3211,-2.2609,-.8003;-.981,-2.4201,-1.5294;-6.8805,.3036,1.3888;-1.9801,-3.3269,-.8327;1.6678,-2.8154,.9275;-2.7368,-.5021,.7912;-2.8295,.3838,-.7083;-.9237,-.4178,2.2514;-3.2201,2.5144,.5876;-3.2058,1.5816,2.0781;1.3991,.1542,2.7086;-2.1612,2.1169,-1.5655;-1.0618,3.4725,-1.4187;-.6315,2.1,-2.4201;2.6812,3.1098,-.727;1.5929,2.6368,-2.0331;1.1831,3.9792,-.9872;4.6343,1.2281,2.0482;3.3884,-.0105,2.1168;5.0153,-.6846,.4866;5.0059,.8811,-.3073;3.1448,.3781,-1.4735;-5.1089,.3648,2.6123;-4.9925,-.7014,1.2136;-.7738,-2.7908,-2.5382;-1.4147,-1.4267,-1.6753;-7.1664,.1925,.3426;-7.3356,-.5128,1.95;-7.2962,1.2414,1.7569;-2.2183,-2.9629,.1658;-2.9052,-3.3687,-1.4073;-1.5991,-4.3402,-.7242;1.839,-3.4354,1.8014; -1554.00758635 2735.81918280 -4289.82676916 -7563.07593517 3273.24916601 -3102.47154085 1548.46395450 2.00358008 101.000452842778 101.000452842778 202.000905685556 -128.895546978076 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 -2765.5678 -523.9514 -523.2812 -393.2743 -392.3392 -392.1602 -282.2530 -281.4150 -281.3236 -281.2866 -281.1381 -281.1352 -280.8440 -280.7833 -280.7590 -279.9030 -279.8035 -279.7669 -279.6949 -279.5687 -279.5506 -279.4846 -279.4403 -279.4322 -279.2370 -279.2049 -260.8319 -199.6668 -199.4310 -199.4279 -32.2092 -31.4257 -30.6762 -29.1936 -27.5082 -26.9998 -26.7681 -24.9291 -24.6431 -24.4545 -24.1652 -23.7604 -23.2900 -22.8038 -21.9466 -21.5606 -21.2895 -20.7669 -20.5454 -20.2200 -19.3426 -19.1532 -18.7636 -18.2951 -17.9706 -17.4308 -17.0249 -16.5795 -16.4212 -16.3390 -15.8188 -15.6872 -15.5903 -15.4616 -15.3212 -15.0922 -15.0167 -14.7642 -14.5739 -14.3093 -14.1738 -14.0753 -13.8303 -13.6408 -13.6315 -13.4030 -13.3886 -13.2145 -13.0382 -12.7950 -12.7525 -12.7036 -12.6135 -12.3993 -12.3453 -12.3002 -12.0884 -11.9076 -11.7771 -11.6596 -11.6216 -11.4052 -11.0154 -10.8291 -10.6437 -9.9876 -9.5806 -9.4705 -8.8351 -8.6302 -8.1050 1.2281 1.6239 1.8103 2.1149 2.7292 2.9385 3.1061 3.4682 3.5489 3.6437 3.8216 4.0521 4.2066 4.3235 4.5414 4.6805 4.7373 4.8119 4.8703 4.9418 5.0575 5.1889 5.2596 5.3074 5.4593 5.5143 5.6175 5.7461 5.7828 5.8985 5.9687 6.0129 6.1801 6.2454 6.3691 6.5119 6.6664 6.8565 6.9334 6.9640 7.0244 7.1288 7.2256 7.3384 7.4598 7.6570 7.7529 7.8436 8.0052 8.0843 8.1424 8.1570 8.3036 8.4047 8.5312 8.6685 8.7483 8.8789 8.9765 9.0996 9.1454 9.2699 9.4853 9.5546 9.5972 9.8093 9.8840 10.0113 10.1082 10.2677 10.3132 10.4804 10.6533 10.7270 10.8264 10.8975 10.9853 11.0807 11.1522 11.2788 11.3957 11.6050 11.6689 11.7074 11.8651 11.8978 11.9463 12.1650 12.3446 12.4596 12.5999 12.6425 12.6815 12.7852 12.8039 12.8669 13.0338 13.1183 13.2174 13.2824 13.4374 13.5252 13.5571 13.6753 13.7054 13.7877 13.8563 13.9087 13.9888 14.0437 14.2931 14.3893 14.5022 14.5135 14.5990 14.6657 14.6997 14.7823 14.8336 14.9365 15.0100 15.1298 15.1502 15.2293 15.3829 15.4674 15.5176 15.6784 15.7344 15.8420 15.8630 15.9438 16.0204 16.1499 16.2253 16.2523 16.4243 16.4984 16.6886 16.7374 16.8715 17.0538 17.2459 17.3720 17.4213 17.5074 17.5609 17.7789 17.8309 17.9635 18.1186 18.3293 18.4791 18.6408 18.7164 18.8618 18.9351 18.9848 19.1917 19.3112 19.4017 19.6090 19.7687 19.9115 19.9450 20.0749 20.2297 20.5029 20.5857 20.6207 20.6295 20.7316 21.0129 21.0338 21.1862 21.3016 21.4326 21.5838 21.7394 21.8925 21.9461 22.1406 22.2485 22.2672 22.5173 22.6841 22.7931 22.8692 23.1147 23.2043 23.3200 23.3878 23.5750 23.6155 23.7177 24.1164 24.2773 24.3126 24.4103 24.6063 24.7003 24.7672 24.9865 25.0798 25.2656 25.3084 25.5564 25.6179 25.6606 25.7764 25.9802 26.0819 26.4528 26.6521 26.7382 26.8267 27.0724 27.1733 27.2914 27.3918 27.4960 27.5424 27.6181 27.8587 27.9136 28.0880 28.1603 28.3916 28.4651 28.6391 28.6998 28.7578 29.0005 29.1274 29.2082 29.2587 29.4366 29.4784 29.7366 29.8651 29.9788 30.0438 30.1703 30.3563 30.4370 30.5626 30.6369 30.8406 30.9879 31.0754 31.3428 31.4889 31.6848 31.7603 31.9286 32.0331 32.0478 32.2132 32.3352 32.4010 32.5097 32.6934 32.7808 32.9135 32.9436 33.1064 33.2288 33.2751 33.4701 33.5912 33.8646 34.0170 34.1273 34.2272 34.2739 34.3723 34.5272 34.6068 34.7019 34.7724 35.0938 35.1552 35.2020 35.3785 35.5263 35.7283 35.8449 35.9160 36.0419 36.3194 36.4439 36.5331 36.6991 36.9022 37.1489 37.2229 37.3310 37.4663 37.7250 37.8597 37.9258 38.0358 38.1686 38.3880 38.4630 38.6704 38.7329 38.7996 38.9104 39.0865 39.3458 39.4769 39.6288 39.7631 39.9592 40.0187 40.2087 40.3719 40.6064 40.6725 40.8918 40.9509 40.9917 41.0771 41.2694 41.3620 41.3703 41.4090 41.6335 41.7632 41.8016 41.8140 42.0241 42.1686 42.1936 42.3937 42.5090 42.5489 42.5988 42.8314 43.0124 43.0583 43.1952 43.2802 43.3062 43.5339 43.5432 43.6646 43.7126 43.8377 44.0293 44.1431 44.3217 44.4568 44.5822 44.6194 44.8396 44.8997 44.9921 45.1564 45.1699 45.2972 45.6052 45.6488 45.7410 45.9488 46.0597 46.2049 46.2379 46.4338 46.5653 46.6247 46.7429 46.8841 47.1843 47.2791 47.6309 47.6956 47.9898 48.1119 48.2855 48.3245 48.5892 48.7465 48.9153 48.9708 49.2309 49.2892 49.4759 49.6130 49.9638 50.0972 50.3006 50.4256 50.4726 50.8544 51.0480 51.1154 51.5817 51.6468 51.9647 52.3220 52.5705 52.5883 52.8032 52.8751 53.1281 53.3507 53.5864 53.7654 54.0963 54.1812 54.4458 54.6433 54.8635 55.1055 55.2316 55.2451 55.5692 55.7460 56.3551 56.5618 56.8951 57.1660 57.1956 57.3514 57.6610 57.7469 57.8010 57.9472 58.0931 58.3187 58.5233 58.6498 58.9254 59.0543 59.1541 59.3954 59.4408 59.5699 59.7809 60.1786 60.4089 60.4412 60.6373 60.9343 61.2439 61.4563 61.6036 61.6716 61.9763 62.1547 62.4308 62.5381 62.7008 62.9168 63.2070 63.4116 63.7334 63.9839 64.0843 64.3158 64.3941 64.5995 64.7984 65.0276 65.2084 65.3881 65.5602 65.9307 66.0447 66.2248 66.2914 66.7524 66.8755 66.9714 67.1215 67.4366 67.7518 68.1077 68.3162 68.5606 68.6635 69.0112 69.4239 69.7102 70.0320 70.5342 70.5614 70.7583 70.9539 71.2408 71.4789 71.7691 71.7869 71.8878 72.0178 72.1878 72.3560 72.4408 72.5696 72.9228 72.9864 73.1170 73.3482 73.6617 73.7087 73.8347 73.9438 74.1947 74.4082 74.4629 74.6049 74.8007 74.9081 75.1807 75.4257 75.4683 75.7378 76.1205 76.2235 76.4378 76.5846 76.6616 77.1093 77.1952 77.3335 77.5974 77.7392 77.9264 78.1030 78.3849 78.6587 78.6954 78.9174 79.0956 79.1836 79.2143 79.3484 79.4721 79.5660 79.8588 79.8930 79.9228 80.0253 80.1699 80.4508 80.5735 80.6524 80.7439 80.9052 81.0431 81.0865 81.2225 81.4436 81.6347 81.7558 81.8940 82.0000 82.0795 82.1944 82.3979 82.5111 82.5936 82.7299 82.8686 83.0162 83.0376 83.2307 83.2482 83.3241 83.6081 83.8961 83.9974 83.9992 84.1339 84.3585 84.4475 84.6163 84.7112 84.8022 84.9473 85.0664 85.1632 85.2682 85.4610 85.5587 85.6794 85.7988 85.9435 86.1865 86.2022 86.3986 86.4294 86.5234 86.5743 86.7206 86.8612 86.9001 86.9949 87.4044 87.4068 87.4804 87.5618 87.6822 87.8544 87.9198 87.9796 88.2088 88.2852 88.3750 88.4793 88.6887 88.8337 88.9379 89.0230 89.1529 89.2893 89.3063 89.4490 89.6146 89.8167 89.8539 89.9584 90.0925 90.2006 90.2460 90.4758 90.6849 90.8271 90.8810 90.9823 91.0188 91.1985 91.2340 91.4501 91.5282 91.7565 91.9337 92.1522 92.2523 92.4503 92.4824 92.6946 92.7833 92.9022 92.9370 93.1105 93.4777 93.5294 93.5820 93.6950 93.7735 93.9328 94.1744 94.2905 94.4995 94.6355 94.8503 95.0251 95.2235 95.3257 95.5179 95.6753 95.8411 95.9755 96.1419 96.1902 96.3919 96.7317 96.7832 96.9167 97.1021 97.1834 97.4109 97.4573 97.6559 97.7416 97.8752 97.9736 98.1246 98.3241 98.3781 98.4875 98.5539 98.7177 98.7958 98.8625 98.9293 99.1768 99.2920 99.4106 99.5810 99.7062 99.8131 99.8400 100.0357 100.1562 100.2777 100.4365 100.8638 100.9069 100.9649 101.1214 101.2336 101.3773 101.5124 101.6208 101.8452 101.9242 102.0695 102.1377 102.3573 102.4335 102.5660 102.7457 102.7857 103.1062 103.1656 103.2991 103.5055 103.6737 103.7308 103.8922 103.9949 104.1286 104.2186 104.4909 104.5626 104.6797 104.8466 105.0039 105.1836 105.2423 105.3010 105.7533 105.8969 105.9993 106.1894 106.3260 106.6104 106.6598 106.8428 107.0131 107.1196 107.3447 107.5832 107.6292 107.7210 107.9086 108.0943 108.1911 108.2284 108.4033 108.6953 108.7096 108.8688 109.0591 109.1758 109.2024 109.2759 109.4448 109.6948 109.9123 109.9935 110.0345 110.1992 110.4042 110.4644 110.6829 110.8667 110.9128 111.0236 111.1594 111.1997 111.3560 111.5312 111.6618 111.7381 112.0559 112.0618 112.1556 112.4784 112.5425 112.6620 112.6851 112.9907 113.0538 113.2040 113.2744 113.3163 113.5604 113.6556 113.7709 113.8792 113.9577 114.1082 114.3033 114.5022 114.5790 114.6644 114.8533 114.8894 115.0639 115.1972 115.2890 115.4320 115.5511 115.7234 115.8655 115.9588 116.0737 116.2205 116.4769 116.5321 116.7890 116.9125 117.2216 117.2834 117.4642 117.6296 117.7447 117.9015 117.9709 118.1175 118.2042 118.2621 118.5294 118.7496 118.7986 118.9008 119.0622 119.3725 119.5048 119.5557 119.7975 119.9686 120.0676 120.0984 120.3047 120.5382 120.8505 120.8743 120.9842 121.1343 121.2480 121.3382 121.4532 121.6130 121.8125 121.9471 122.0611 122.4407 122.5672 122.8199 122.9765 122.9915 123.1424 123.3843 123.6122 123.6625 124.1198 124.1412 124.2402 124.3970 124.6900 125.0961 125.4101 125.4947 125.7232 125.9478 126.3559 126.5414 126.7046 126.7933 127.0535 127.3663 127.3953 127.7842 127.8742 128.1682 128.2484 128.4192 128.7460 128.7730 129.0405 129.2484 129.4105 129.9179 130.1458 130.3584 130.5386 130.7453 130.8831 131.0841 131.1728 131.3083 131.3865 131.6494 131.9126 132.1404 132.2151 132.4089 132.8804 133.1734 133.6427 133.7190 133.8185 133.9029 134.1281 134.2722 134.5989 134.7437 134.7855 134.8562 135.0203 135.1110 135.3662 135.4950 135.6869 135.8812 136.0201 136.2568 136.4748 136.6516 136.8752 136.9741 137.2770 137.8598 137.9466 138.2244 138.3252 138.6276 138.8083 139.0564 139.4230 139.5998 139.6379 139.9863 140.1726 140.2404 140.3958 140.8124 140.9409 141.1523 141.1952 141.4327 141.6830 141.8939 142.0187 142.2273 142.4110 142.6142 142.9038 143.0972 143.3893 143.6262 144.0252 144.1528 144.2643 144.3767 144.5663 144.8178 144.9596 145.3504 145.6686 145.8821 146.1608 146.5644 146.8264 147.4043 147.6109 147.7974 147.8994 148.1205 148.2525 148.3125 148.4528 148.6146 148.7548 148.9410 149.0447 149.2074 149.2626 149.5496 149.6002 149.7701 149.8408 150.0638 150.4450 150.6163 150.6522 150.9298 151.1273 151.2722 151.4135 151.7266 151.8518 152.0581 152.0710 152.5531 152.6263 152.7621 152.9067 153.1252 153.2857 153.4407 153.8937 154.0762 154.1630 154.5190 154.5796 154.7268 155.1861 155.4373 155.7749 155.8282 155.9145 156.2395 156.3190 156.6582 156.9457 157.1307 157.2254 157.6749 157.9041 158.0703 158.4503 158.6176 158.6854 158.8474 159.2500 159.3565 159.7158 159.8735 160.0790 160.3193 160.3783 160.7961 161.1621 161.3896 162.0846 162.2106 163.2106 163.9808 164.5143 165.5034 166.3898 167.0509 168.0313 168.6404 169.3735 170.0735 170.9650 171.4635 174.3061 174.9313 176.2808 177.5092 177.7182 179.8929 180.7675 185.4380 187.4582 188.1757 188.9743 190.7067 191.3419 195.1714 197.0763 201.9870 202.9273 205.8581 206.9045 223.8509 224.9853 225.6395 228.4008 230.2407 298.2523 299.4766 314.4244 618.9457 624.4184 633.6956 634.8574 635.6475 636.5418 637.1874 638.7014 639.3206 640.2477 641.0502 642.0824 642.7997 643.9957 644.2213 646.3026 648.2606 648.5780 649.6939 658.6211 717.6890 887.0532 895.0406 903.9878 1209.7184 1213.7067 -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 -0.105154 -0.335767 -0.317786 -0.192575 -0.361200 -0.336434 0.120125 -0.128264 -0.032107 -0.147267 0.268553 -0.162841 -0.010548 -0.158364 -0.304466 -0.286605 0.014571 -0.059370 0.057023 0.268104 -0.042743 0.191552 -0.122796 -0.239723 -0.233560 0.111667 0.067012 0.087134 0.103961 0.096096 0.079200 0.108610 0.088416 0.108560 0.091881 0.100319 0.083345 0.105530 0.096083 0.099574 0.092985 0.097092 0.150385 0.056532 0.055674 0.103523 0.078354 0.082691 0.070961 0.081805 0.072802 0.086623 0.090277 0.110550 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 17.1052 8.3358 8.3178 7.1926 7.3612 7.3364 5.8799 6.1283 6.0321 6.1473 5.7314 6.1628 6.0105 6.1584 6.3045 6.2866 5.9854 6.0594 5.9430 5.7319 6.0427 5.8084 6.1228 6.2397 6.2336 5.8883 0.9330 0.9129 0.8960 0.9039 0.9208 0.8914 0.9116 0.8914 0.9081 0.8997 0.9167 0.8945 0.9039 0.9004 0.9070 0.9029 0.8496 0.9435 0.9443 0.8965 0.9216 0.9173 0.9290 0.9182 0.9272 0.9134 0.9097 0.8894 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 -0.1052 -0.3358 -0.3178 -0.1926 -0.3612 -0.3364 0.1201 -0.1283 -0.0321 -0.1473 0.2686 -0.1628 -0.0105 -0.1584 -0.3045 -0.2866 0.0146 -0.0594 0.0570 0.2681 -0.0427 0.1916 -0.1228 -0.2397 -0.2336 0.1117 0.0670 0.0871 0.1040 0.0961 0.0792 0.1086 0.0884 0.1086 0.0919 0.1003 0.0833 0.1055 0.0961 0.0996 0.0930 0.0971 0.1504 0.0565 0.0557 0.1035 0.0784 0.0827 0.0710 0.0818 0.0728 0.0866 0.0903 0.1106 1.2457 2.0523 1.9963 3.2039 2.9756 2.9783 3.3478 3.6819 3.6940 3.7474 3.6873 3.9230 3.9963 3.9042 3.9197 3.8997 3.8304 3.8865 3.9088 4.1007 3.9522 3.7975 3.9032 3.9683 3.9311 4.1679 1.0072 1.0103 1.0135 0.9997 1.0029 1.0092 1.0118 0.9950 1.0045 1.0243 0.9991 1.0064 1.0065 1.0111 1.0220 0.9996 1.0462 0.9900 0.9797 1.0049 0.9995 1.0065 1.0084 1.0087 1.0149 1.0037 1.0158 0.9967 1.2457 2.0523 1.9963 3.2039 2.9756 2.9783 3.3478 3.6819 3.6940 3.7474 3.6873 3.9230 3.9963 3.9042 3.9197 3.8997 3.8304 3.8865 3.9088 4.1007 3.9522 3.7975 3.9032 3.9683 3.9311 4.1679 1.0072 1.0103 1.0135 0.9997 1.0029 1.0092 1.0118 0.9950 1.0045 1.0243 0.9991 1.0064 1.0065 1.0111 1.0220 0.9996 1.0462 0.9900 0.9797 1.0049 0.9995 1.0065 1.0084 1.0087 1.0149 1.0037 1.0158 0.9967 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0703 1.0132 0.9197 1.0149 0.9638 0.9275 1.2565 0.9833 1.3408 1.4890 1.3266 1.5378 1.2677 0.8619 1.3178 1.3587 0.9819 1.3008 0.9561 0.9151 1.0129 1.0196 1.3236 1.4221 0.9964 0.9865 1.0327 1.0084 1.0076 0.9998 0.9907 0.9927 0.9945 0.9951 0.9128 0.9958 0.9974 0.9940 1.0007 0.9803 0.9690 0.9740 1.3016 1.4087 0.9739 0.9401 0.9752 1.0063 0.9918 0.9876 0.9939 0.9905 0.9992 0.9893 0.9828 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 -0.035568612 -1554.043154964613 -27.85011 28.38721 0.53710 5.76770 -5.64022 0.12748 8.53849 -8.63632 -0.09783 0.56062 1.42499