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:-.004,-1.6943,1.39;2.9568,1.7053,-.1603;-2.9407,.4553,2.2106;2.8435,-1.0906,.692;2.5901,-1.4814,-1.5749;.4892,-2.0418,-2.5143;-1.1206,2.1807,.5795;-.6372,1.954,-.7166;.7388,1.7935,-.9484;-2.5803,2.4056,.8788;1.6283,1.8216,.1317;-.2063,2.2092,1.6264;-3.3893,1.1305,1.0555;1.1498,2.0286,1.4207;-1.5606,1.8654,-1.8994;1.23,1.6293,-2.3589;3.8692,1.1519,.7743;4.071,-.3378,.5531;-3.8253,-.5393,2.6857;2.0562,-1.411,-.3535;.6908,-1.7123,-.1924;-.0804,-1.9881,-1.3039;-1.5589,-2.2103,-1.1895;-3.9406,-1.7619,1.795;-2.2881,-2.3963,-2.5067;1.7843,-1.7946,-2.5696;-3.0551,2.9924,.0908;-2.6742,3.0036,1.7892;-.5577,2.3961,2.6339;-3.2977,.4986,.1622;-4.452,1.3912,1.1545;1.8146,2.0768,2.2718;-2.6058,2.0076,-1.6382;-1.311,2.609,-2.6597;-1.4833,.8889,-2.3851;.7115,.82,-2.8737;1.0408,2.5341,-2.9423;2.2947,1.4256,-2.4189;4.8228,1.66,.6223;3.5707,1.3412,1.8064;4.7941,-.6897,1.2907;4.4967,-.5286,-.4285;2.3744,-.9703,1.578;-4.8224,-.1084,2.8488;-3.4435,-.8366,3.6645;-1.9899,-1.362,-.6488;-1.7329,-3.0763,-.5437;-4.5865,-2.4966,2.2771;-4.3791,-1.5325,.8233;-2.9697,-2.2303,1.6316;-1.9372,-3.2719,-3.0509;-3.3519,-2.5322,-2.3136;-2.1797,-1.5298,-3.1588;2.2444,-1.8563,-3.5499; 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 2787.0222165721 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 3.080e-06 Time for diagonalization 0.384 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.391 sec Total time needed 0.782 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:-.004,-1.6943,1.39;2.9568,1.7053,-.1603;-2.9407,.4553,2.2106;2.8435,-1.0906,.692;2.5901,-1.4814,-1.5749;.4892,-2.0418,-2.5143;-1.1206,2.1807,.5795;-.6372,1.954,-.7166;.7388,1.7935,-.9484;-2.5803,2.4056,.8788;1.6283,1.8216,.1317;-.2063,2.2092,1.6264;-3.3893,1.1305,1.0555;1.1498,2.0286,1.4207;-1.5606,1.8654,-1.8994;1.23,1.6293,-2.3589;3.8692,1.1519,.7743;4.071,-.3378,.5531;-3.8253,-.5393,2.6857;2.0562,-1.411,-.3535;.6909,-1.7123,-.1924;-.0804,-1.9881,-1.3039;-1.5589,-2.2103,-1.1895;-3.9406,-1.7619,1.795;-2.2881,-2.3962,-2.5067;1.7843,-1.7946,-2.5696;-3.0551,2.9924,.0908;-2.6742,3.0036,1.7892;-.5577,2.3961,2.6339;-3.2977,.4986,.1622;-4.452,1.3912,1.1545;1.8146,2.0768,2.2718;-2.6058,2.0076,-1.6382;-1.311,2.609,-2.6597;-1.4833,.8889,-2.3851;.7115,.82,-2.8737;1.0408,2.5341,-2.9423;2.2947,1.4256,-2.4189;4.8228,1.66,.6223;3.5707,1.3412,1.8064;4.7941,-.6897,1.2907;4.4967,-.5286,-.4285;2.3744,-.9703,1.578;-4.8224,-.1084,2.8488;-3.4435,-.8366,3.6645;-1.9899,-1.362,-.6488;-1.7329,-3.0763,-.5437;-4.5865,-2.4966,2.2771;-4.3791,-1.5325,.8233;-2.9697,-2.2303,1.6316;-1.9372,-3.2719,-3.0509;-3.3519,-2.5322,-2.3136;-2.1797,-1.5298,-3.1588;2.2444,-1.8563,-3.5499; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.004,-1.6943,1.39;2.9568,1.7053,-.1603;-2.9407,.4553,2.2106;2.8435,-1.0906,.692;2.5901,-1.4814,-1.5749;.4892,-2.0418,-2.5143;-1.1206,2.1807,.5795;-.6372,1.954,-.7166;.7388,1.7935,-.9484;-2.5803,2.4056,.8788;1.6283,1.8216,.1317;-.2063,2.2092,1.6264;-3.3893,1.1305,1.0555;1.1498,2.0286,1.4207;-1.5606,1.8654,-1.8994;1.23,1.6293,-2.3589;3.8692,1.1519,.7743;4.071,-.3378,.5531;-3.8253,-.5393,2.6857;2.0562,-1.411,-.3535;.6908,-1.7123,-.1924;-.0804,-1.9881,-1.3039;-1.5589,-2.2103,-1.1895;-3.9406,-1.7619,1.795;-2.2881,-2.3963,-2.5067;1.7843,-1.7946,-2.5696;-3.0551,2.9924,.0908;-2.6742,3.0036,1.7892;-.5577,2.3961,2.6339;-3.2977,.4986,.1622;-4.452,1.3912,1.1545;1.8146,2.0768,2.2718;-2.6058,2.0076,-1.6382;-1.311,2.609,-2.6597;-1.4833,.8889,-2.3851;.7115,.82,-2.8737;1.0408,2.5341,-2.9423;2.2947,1.4256,-2.4189;4.8228,1.66,.6223;3.5707,1.3412,1.8064;4.7941,-.6897,1.2907;4.4967,-.5286,-.4285;2.3744,-.9703,1.578;-4.8224,-.1084,2.8488;-3.4435,-.8366,3.6645;-1.9899,-1.362,-.6488;-1.7329,-3.0763,-.5437;-4.5865,-2.4966,2.2771;-4.3791,-1.5325,.8233;-2.9697,-2.2303,1.6316;-1.9372,-3.2719,-3.0509;-3.3519,-2.5322,-2.3136;-2.1797,-1.5298,-3.1588;2.2444,-1.8563,-3.5499; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3102 GEPOL Volume 2727.1383 GEPOL Surface-area 1461.4578 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1554.02466779 2787.02221657 -4341.04688436 -7667.44099300 3326.39410863 -0.03553846 -3102.41567496 1548.39100717 2.00363840 101.000098664476 101.000098664476 202.000197328953 -128.885512869198 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 -2765.4713 -524.0272 -523.3887 -393.1166 -392.3789 -392.2695 -282.2804 -281.4372 -281.3117 -281.2855 -281.1791 -280.9344 -280.6167 -280.6154 -280.4198 -279.8106 -279.6993 -279.6402 -279.5551 -279.4259 -279.3882 -279.3832 -279.1589 -279.1321 -279.1022 -279.0310 -260.7365 -199.5722 -199.3364 -199.3298 -32.1621 -31.3698 -30.6363 -29.1121 -27.4860 -26.9497 -26.6589 -24.8114 -24.5453 -24.3184 -24.0449 -23.5358 -23.1498 -22.6434 -21.8797 -21.4718 -21.1149 -20.7380 -20.4628 -20.0424 -19.2415 -19.0123 -18.5998 -18.1808 -17.6463 -17.3941 -16.9524 -16.5421 -16.2280 -15.9694 -15.8314 -15.5984 -15.5217 -15.4495 -15.1327 -15.0638 -14.5565 -14.4951 -14.4131 -14.1445 -14.0318 -13.9517 -13.8700 -13.4492 -13.3778 -13.2605 -13.1550 -13.0632 -12.8701 -12.7781 -12.6941 -12.5232 -12.4155 -12.4062 -12.2014 -12.1867 -12.0918 -11.7945 -11.5878 -11.5469 -11.3419 -11.1990 -10.9921 -10.8897 -10.7700 -10.0257 -9.6441 -9.5728 -8.8634 -8.4123 -8.0221 1.1990 1.5621 1.9250 2.2346 2.9521 3.1344 3.5984 3.7320 3.8379 4.0372 4.1244 4.2303 4.4963 4.5409 4.6587 4.8507 4.9604 5.0132 5.0553 5.1221 5.3083 5.3346 5.3818 5.5427 5.6233 5.7668 5.7844 5.9247 6.0567 6.0881 6.1520 6.2613 6.3807 6.4496 6.5334 6.6370 6.8386 7.0219 7.0909 7.1529 7.2130 7.3985 7.4195 7.5556 7.6177 7.8018 7.8766 7.9168 8.0063 8.2596 8.2983 8.4442 8.5034 8.6500 8.7022 8.8142 8.9639 9.0044 9.1240 9.2391 9.2711 9.3802 9.5739 9.7182 9.7800 9.9064 9.9729 10.0900 10.2315 10.3742 10.4646 10.5443 10.6601 10.7553 10.9143 11.0878 11.2290 11.2962 11.3660 11.5083 11.6259 11.6662 11.8293 11.9443 11.9761 12.1305 12.3318 12.4487 12.5392 12.6173 12.7385 12.8007 12.9350 12.9763 13.0283 13.1062 13.2628 13.3324 13.5013 13.5341 13.6094 13.7326 13.8231 13.8821 13.9513 14.0270 14.1625 14.2138 14.3060 14.3396 14.5041 14.5481 14.6040 14.6350 14.7320 14.7807 14.8649 14.9839 15.0271 15.1400 15.1668 15.2842 15.3996 15.4457 15.5187 15.7060 15.7581 15.8092 15.8771 15.9764 16.0881 16.1906 16.2899 16.4110 16.4857 16.5212 16.6078 16.7779 16.8514 16.8924 16.9730 17.1060 17.2220 17.3990 17.6044 17.7885 17.8980 17.9551 18.0193 18.1648 18.2188 18.4499 18.5599 18.6321 18.6926 18.8548 18.9676 19.0605 19.2293 19.3162 19.4001 19.5324 19.7285 19.8512 19.9617 20.1740 20.3806 20.5970 20.6080 20.6631 20.7334 20.8372 20.9555 21.1186 21.2285 21.3508 21.4516 21.6253 21.8381 22.0929 22.1746 22.3386 22.4337 22.5931 22.6812 22.8567 22.9714 23.1279 23.2323 23.3872 23.5756 23.7379 23.9456 23.9830 24.0051 24.1866 24.3577 24.4839 24.5009 24.7560 24.9390 25.0515 25.1692 25.2430 25.4298 25.5215 25.7673 25.9694 26.1375 26.2036 26.2331 26.3297 26.3994 26.6214 26.9603 27.0615 27.1258 27.3510 27.4125 27.5325 27.6006 27.6939 27.8999 27.9381 28.1649 28.3069 28.4734 28.5472 28.6832 28.7417 28.8610 29.0208 29.0680 29.1558 29.3109 29.4002 29.6059 29.6636 29.8295 29.9781 30.2321 30.3624 30.4759 30.7040 30.7703 30.9086 31.0050 31.1090 31.1710 31.2880 31.3701 31.5892 31.7032 31.8827 31.9744 32.0654 32.3144 32.4101 32.4426 32.5889 32.7460 32.7948 32.9465 33.0773 33.2273 33.3743 33.5014 33.5896 33.6083 33.6643 33.7652 33.9740 34.0474 34.1513 34.3719 34.4757 34.6259 34.8424 34.8759 34.9159 35.1565 35.2386 35.3143 35.3953 35.5766 35.6984 35.8834 36.0545 36.0688 36.3331 36.3591 36.4694 36.6899 36.9128 37.1059 37.1589 37.3207 37.4128 37.7124 37.8418 37.9640 38.1336 38.2117 38.3927 38.5209 38.6664 38.7819 39.0018 39.0894 39.2112 39.3501 39.3708 39.6265 39.7519 39.8348 40.1739 40.2047 40.3609 40.5756 40.8428 40.8911 41.0929 41.1952 41.3037 41.4085 41.6261 41.7070 41.7663 41.8514 41.9753 42.1637 42.2722 42.4074 42.5409 42.6120 42.6533 42.7494 42.8734 43.0665 43.1060 43.1767 43.3516 43.4569 43.5613 43.6575 43.6620 43.7867 43.8469 44.0195 44.1801 44.3388 44.4284 44.5047 44.6903 44.8633 44.8928 44.9413 45.1635 45.2389 45.4406 45.4994 45.5870 45.7554 45.7905 46.0898 46.1206 46.2145 46.4018 46.4664 46.5815 46.7142 46.9445 46.9990 47.3035 47.4757 47.6230 47.7375 47.8874 47.9592 48.2182 48.6549 48.6641 48.7277 48.9383 49.0370 49.1199 49.4043 49.6266 49.7449 50.1800 50.3479 50.4319 50.5052 50.7103 50.8602 51.0024 51.1382 51.3848 51.5749 51.7273 51.8555 52.0884 52.2278 52.3061 52.5850 52.9821 53.0534 53.3045 53.6671 53.7021 54.0912 54.2764 54.4069 54.6083 55.0216 55.0934 55.3608 55.5521 55.7207 55.9208 55.9931 56.3451 56.5732 56.6883 56.9142 57.0884 57.4303 57.5205 57.7274 57.9835 58.1820 58.3496 58.3664 58.6793 58.8592 59.0144 59.4482 59.5417 59.6319 59.6837 59.9318 60.0899 60.1450 60.4336 60.6396 60.8538 61.0602 61.2109 61.3149 61.6059 61.8943 62.3156 62.3796 62.5343 62.6459 62.9753 63.1157 63.2915 63.5067 63.6673 63.9148 64.0305 64.2606 64.6239 64.8422 65.0399 65.1145 65.3021 65.4273 65.5520 65.8052 66.2870 66.5284 66.6930 66.8326 66.9817 67.2360 67.5217 67.8142 68.0046 68.3848 68.4817 68.7042 68.9634 69.2634 69.7100 69.8815 70.3222 70.4261 70.9283 71.1387 71.4116 71.4653 71.7728 71.9197 72.0266 72.2394 72.4466 72.5982 72.8799 72.9873 73.2400 73.3479 73.4183 73.6054 73.7995 73.9738 74.1768 74.3164 74.4362 74.5931 74.7912 74.9401 75.1657 75.3330 75.4127 75.4576 75.8597 76.0285 76.0894 76.3305 76.5718 76.6832 76.9630 77.2808 77.4120 77.6301 77.8760 77.9029 77.9953 78.1766 78.2890 78.5738 78.6415 78.7796 78.9399 79.2545 79.4862 79.5480 79.6634 79.7457 79.8445 80.1402 80.2069 80.3608 80.4931 80.5660 80.7371 80.9732 81.0382 81.1157 81.2491 81.3450 81.4991 81.7435 81.8399 81.9148 82.1138 82.2571 82.3650 82.5316 82.6512 82.8023 82.9146 82.9819 83.0693 83.3882 83.3955 83.5144 83.6809 83.7767 83.8879 83.9660 84.0093 84.0394 84.2012 84.3265 84.5551 84.5808 84.7837 84.9270 85.0192 85.1211 85.1902 85.3765 85.4762 85.7137 85.7778 86.0169 86.0853 86.1766 86.2308 86.3268 86.4500 86.6234 86.8289 86.9396 87.0400 87.2415 87.2580 87.4264 87.4763 87.5891 87.6662 87.7125 87.8871 88.1891 88.2112 88.2551 88.4488 88.5105 88.5952 88.7360 88.8790 89.1037 89.2622 89.3973 89.4601 89.5299 89.6864 89.7851 89.8861 89.9351 90.0212 90.2662 90.3265 90.3623 90.4622 90.5809 90.6433 90.8656 90.9415 91.0348 91.2551 91.3997 91.4558 91.5038 91.6105 92.0986 92.2187 92.3328 92.3458 92.4879 92.5930 92.7493 92.8316 92.9863 93.2829 93.4527 93.5867 93.6500 93.8192 93.8863 94.0688 94.1687 94.2997 94.3876 94.5388 94.8097 94.9992 95.1997 95.2439 95.3993 95.5236 95.8594 95.8866 96.0097 96.1890 96.2611 96.4961 96.7986 96.9484 97.0368 97.1554 97.3527 97.5721 97.6946 97.7747 98.0696 98.1963 98.3044 98.3528 98.4281 98.4578 98.8625 98.8812 99.0612 99.1396 99.1623 99.2912 99.5930 99.6814 99.7577 99.8736 99.9228 99.9794 100.1857 100.3281 100.3559 100.5593 100.6636 100.7186 100.9778 101.1063 101.3927 101.4345 101.5691 101.6583 101.7934 101.9056 102.0572 102.2279 102.3447 102.3715 102.6001 102.6329 102.8264 102.9318 103.1842 103.2095 103.3108 103.5740 103.7610 103.8981 103.9613 104.1090 104.2055 104.4337 104.5264 104.7149 104.8163 105.0596 105.2943 105.4762 105.5655 105.8440 106.0334 106.0725 106.2834 106.4334 106.5554 106.6306 106.9296 106.9805 107.1190 107.2916 107.5611 107.6371 107.6889 107.8563 108.0589 108.1885 108.3378 108.3720 108.5900 108.7282 108.9284 109.0353 109.1649 109.3287 109.5632 109.6248 109.7746 109.8459 109.9953 110.2157 110.3763 110.4543 110.5688 110.6574 110.8168 110.9128 111.0804 111.2014 111.4186 111.5638 111.5888 111.9484 112.1017 112.2313 112.3401 112.5012 112.5669 112.6659 112.7600 112.9990 113.1518 113.2699 113.3338 113.4973 113.5429 113.6134 113.8269 113.9426 113.9940 114.2736 114.4015 114.6713 114.6985 114.9308 115.1259 115.1507 115.3710 115.4726 115.5282 115.7086 115.7806 115.9474 115.9961 116.0768 116.1167 116.4503 116.5445 116.5970 116.7813 117.0591 117.1004 117.3405 117.3813 117.7065 117.9009 117.9529 118.0759 118.2053 118.3049 118.3915 118.6124 118.7956 118.8906 119.0334 119.0754 119.2753 119.4140 119.5467 119.8257 119.8591 120.1128 120.3376 120.3624 120.4135 120.6063 120.6954 120.9150 121.0688 121.3030 121.3949 121.5135 121.6687 121.7655 122.0406 122.1095 122.2871 122.5641 122.7473 122.9172 123.1669 123.2577 123.3978 123.5315 123.7165 123.8963 124.0455 124.3980 124.6017 124.6957 124.9425 125.2322 125.5787 125.5889 125.9036 126.0397 126.1977 126.5611 126.8580 127.0523 127.2607 127.3295 127.5527 127.8112 127.9830 128.1707 128.2499 128.5262 128.6674 128.8874 129.1477 129.3383 129.6271 129.8294 130.0369 130.2198 130.6168 130.8063 130.9471 131.0775 131.2996 131.4526 131.6580 131.9457 132.0898 132.4277 132.5445 132.9081 132.9881 133.2627 133.3655 133.5093 133.8636 134.2565 134.6572 134.7239 135.0285 135.2541 135.2709 135.3785 135.4263 135.5701 135.7281 135.8735 136.0694 136.2035 136.3029 136.6088 136.7459 136.9277 137.0720 137.3549 137.5505 137.7922 137.9625 138.2123 138.4322 138.6554 138.8255 139.0259 139.5036 139.6325 139.7020 139.8977 140.0476 140.3825 140.8408 140.8575 140.8976 141.0728 141.5042 141.5978 141.8487 141.9507 142.0911 142.1075 142.4748 142.5419 143.1355 143.4754 143.6053 143.7850 144.1370 144.3204 144.5596 144.7780 144.9662 145.2139 145.7232 145.8702 146.1003 146.3587 146.6020 146.6323 147.4045 147.5314 147.6232 147.7217 148.1738 148.2876 148.4300 148.5747 148.9019 149.0007 149.1154 149.1757 149.4282 149.5030 149.6168 149.7621 149.8858 150.0732 150.1911 150.4266 150.6960 150.7720 150.9300 150.9850 151.2565 151.5114 151.5563 151.8672 152.0047 152.1100 152.4892 152.6933 152.9670 153.0659 153.1423 153.2261 153.3982 153.6076 153.9725 154.1216 154.2776 154.3587 154.4565 154.6885 155.3271 155.5177 155.5744 155.6115 155.9497 156.5332 156.6710 157.1054 157.3553 157.4458 157.7133 157.8392 158.0533 158.2386 158.4358 158.6201 158.8712 158.9504 159.2390 159.3545 159.5054 159.7770 160.1634 160.2186 161.0389 161.2189 161.4740 162.0011 162.1044 162.4696 163.2781 163.9852 164.4640 165.3079 165.6656 166.0981 167.3310 168.7705 169.2719 169.4792 171.2727 172.2432 173.6910 174.9084 175.2169 177.2225 177.3364 179.8982 180.7101 186.1248 187.3580 188.1898 188.6456 190.9275 191.5435 195.1336 196.2987 201.8668 203.2262 205.5624 208.0192 223.0739 225.0817 225.5405 228.9167 230.3780 297.8855 301.2219 314.3859 616.8691 623.5672 632.7695 633.7812 634.9471 635.6300 637.7230 638.3188 639.6198 639.7800 640.4029 642.5624 642.7566 643.8206 644.2438 647.3695 648.1315 649.3979 650.3051 658.3046 718.8686 886.7657 894.7220 903.5761 1210.3904 1213.8794 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 -0.102134 -0.368229 -0.390048 -0.184500 -0.393085 -0.407795 0.185298 -0.203758 0.031716 -0.123790 0.214722 -0.234467 -0.018976 -0.196815 -0.305849 -0.313211 0.009505 -0.011157 0.029770 0.265252 -0.100381 0.236490 -0.072331 -0.269762 -0.272318 0.140136 0.099052 0.090361 0.133667 0.087043 0.103378 0.144189 0.095221 0.115062 0.099104 0.097803 0.124849 0.096557 0.106333 0.103418 0.103442 0.101837 0.162427 0.074979 0.092664 0.050622 0.105489 0.104038 0.091591 0.074181 0.086993 0.097493 0.080729 0.133194 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 17.1021 8.3682 8.3900 7.1845 7.3931 7.4078 5.8147 6.2038 5.9683 6.1238 5.7853 6.2345 6.0190 6.1968 6.3058 6.3132 5.9905 6.0112 5.9702 5.7347 6.1004 5.7635 6.0723 6.2698 6.2723 5.8599 0.9009 0.9096 0.8663 0.9130 0.8966 0.8558 0.9048 0.8849 0.9009 0.9022 0.8752 0.9034 0.8937 0.8966 0.8966 0.8982 0.8376 0.9250 0.9073 0.9494 0.8945 0.8960 0.9084 0.9258 0.9130 0.9025 0.9193 0.8668 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 -0.1021 -0.3682 -0.3900 -0.1845 -0.3931 -0.4078 0.1853 -0.2038 0.0317 -0.1238 0.2147 -0.2345 -0.0190 -0.1968 -0.3058 -0.3132 0.0095 -0.0112 0.0298 0.2653 -0.1004 0.2365 -0.0723 -0.2698 -0.2723 0.1401 0.0991 0.0904 0.1337 0.0870 0.1034 0.1442 0.0952 0.1151 0.0991 0.0978 0.1248 0.0966 0.1063 0.1034 0.1034 0.1018 0.1624 0.0750 0.0927 0.0506 0.1055 0.1040 0.0916 0.0742 0.0870 0.0975 0.0807 0.1332 1.2528 2.0194 1.9025 3.2242 2.9792 2.9565 3.2886 3.7427 3.5621 3.8534 3.7333 3.9859 3.9270 3.8700 3.9267 3.8986 3.8845 3.8191 3.9106 4.0918 3.9073 3.7290 3.8947 3.8800 3.9571 4.1040 1.0023 1.0120 1.0101 0.9627 1.0018 1.0020 1.0093 0.9990 0.9915 0.9971 0.9979 1.0265 1.0070 0.9981 1.0100 1.0338 1.0372 1.0002 0.9922 0.9864 1.0010 1.0143 0.9971 1.0073 1.0104 1.0044 1.0055 0.9969 1.2528 2.0194 1.9025 3.2242 2.9792 2.9565 3.2886 3.7427 3.5621 3.8534 3.7333 3.9859 3.9270 3.8700 3.9267 3.8986 3.8845 3.8191 3.9106 4.0918 3.9073 3.7290 3.8947 3.8800 3.9571 4.1040 1.0023 1.0120 1.0101 0.9627 1.0018 1.0020 1.0093 0.9990 0.9915 0.9971 0.9979 1.0265 1.0070 0.9981 1.0100 1.0338 1.0372 1.0002 0.9922 0.9864 1.0010 1.0143 0.9971 1.0073 1.0104 1.0044 1.0055 0.9969 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.1062 1.0285 0.9066 0.9493 0.9624 0.8870 1.3235 0.9661 1.3622 1.4896 1.3287 1.5031 1.2746 0.8837 1.3500 1.3723 0.9826 1.2861 0.9381 0.9593 1.0201 1.0092 1.3464 1.4357 0.9964 0.9867 0.9884 0.9932 1.0046 0.9959 0.9977 0.9933 0.9892 1.0022 0.9417 0.9878 1.0005 0.9875 0.9965 0.9338 1.0052 0.9843 1.2449 1.4056 0.9655 0.9310 0.9812 0.9954 0.9902 0.9906 0.9855 1.0000 0.9989 0.9909 0.9761 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 -0.036501723 -1554.061169513809 -22.05493 21.52616 -0.52878 5.74597 -5.61491 0.13106 -5.57670 6.77317 1.19647 1.31465 3.34159