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:1.6713,-1.6761,2.0204;2.2893,2.2914,-.7756;-4.0277,1.5508,-.4062;3.3194,-.372,-.1275;2.2408,-1.413,-1.8789;.3256,-2.7613,-1.5337;-1.3417,.581,.3511;-.4754,1.115,1.3134;.7615,1.6627,.9313;-2.6604,-.0556,.7067;1.0986,1.7109,-.4223;-.9755,.6548,-.9898;-3.7927,.9484,.8457;.2213,1.2228,-1.3835;-.8124,1.0893,2.7775;1.7089,2.1674,1.9811;3.1321,1.5913,-1.6811;4.0162,.5668,-.9837;-5.0209,2.5533,-.3627;2.3538,-1.1971,-.5667;1.4681,-1.8501,.3118;.4336,-2.6011,-.2084;-.5896,-3.245,.6793;-5.259,3.0749,-1.7601;-1.7822,-3.8431,-.0439;1.2431,-2.1767,-2.2786;-2.5913,-.6208,1.6374;-2.9304,-.7839,-.0625;-1.6378,.2517,-1.7463;-3.5369,1.7071,1.5984;-4.6976,.438,1.2031;.4626,1.2795,-2.437;-1.8383,.7902,2.9739;-.1636,.3963,3.3186;-.6722,2.0698,3.2354;1.8544,1.4265,2.7689;2.688,2.4102,1.5769;1.3267,3.0682,2.4673;2.5575,1.1271,-2.4826;3.7805,2.3373,-2.143;4.7392,1.075,-.3478;4.5896,.0409,-1.7486;3.2843,-.1179,.8471;-4.7086,3.3718,.2997;-5.9544,2.1499,.0521;-.936,-2.5039,1.4045;-.0917,-4.0161,1.2756;-6.0197,3.8551,-1.7379;-4.3528,3.5067,-2.187;-5.6114,2.2863,-2.4261;-1.4959,-4.6494,-.7169;-2.4789,-4.2545,.6863;-2.32,-3.095,-.6264;1.1696,-2.3378,-3.3486; 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 2747.6461687785 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 2.753e-06 Time for diagonalization 0.385 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.379 sec Total time needed 0.792 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:1.6713,-1.6761,2.0204;2.2893,2.2914,-.7756;-4.0277,1.5508,-.4062;3.3194,-.372,-.1275;2.2408,-1.413,-1.8789;.3256,-2.7613,-1.5337;-1.3417,.581,.3511;-.4754,1.115,1.3134;.7615,1.6627,.9313;-2.6604,-.0556,.7067;1.0986,1.7109,-.4223;-.9755,.6548,-.9898;-3.7927,.9484,.8457;.2213,1.2228,-1.3835;-.8124,1.0893,2.7775;1.7089,2.1674,1.9811;3.1321,1.5913,-1.6811;4.0162,.5668,-.9837;-5.0209,2.5533,-.3627;2.3538,-1.1971,-.5667;1.4681,-1.8501,.3118;.4336,-2.6011,-.2084;-.5896,-3.245,.6793;-5.259,3.0749,-1.7601;-1.7822,-3.8431,-.0439;1.2431,-2.1767,-2.2786;-2.5913,-.6208,1.6374;-2.9304,-.7839,-.0625;-1.6378,.2517,-1.7463;-3.5369,1.7071,1.5984;-4.6976,.438,1.2031;.4626,1.2795,-2.437;-1.8383,.7902,2.9739;-.1636,.3963,3.3186;-.6722,2.0698,3.2354;1.8544,1.4265,2.7689;2.688,2.4102,1.5769;1.3267,3.0682,2.4673;2.5575,1.1271,-2.4826;3.7805,2.3373,-2.143;4.7392,1.075,-.3478;4.5896,.0409,-1.7486;3.2843,-.1179,.8471;-4.7086,3.3718,.2997;-5.9544,2.1499,.0521;-.936,-2.5039,1.4045;-.0917,-4.0161,1.2756;-6.0197,3.8551,-1.7379;-4.3528,3.5067,-2.187;-5.6114,2.2863,-2.4261;-1.4959,-4.6494,-.7169;-2.4789,-4.2545,.6863;-2.32,-3.095,-.6264;1.1696,-2.3378,-3.3486; 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:1.6713,-1.6761,2.0204;2.2893,2.2914,-.7756;-4.0277,1.5508,-.4062;3.3194,-.372,-.1275;2.2408,-1.413,-1.8789;.3256,-2.7613,-1.5337;-1.3417,.581,.3511;-.4754,1.115,1.3134;.7615,1.6627,.9313;-2.6604,-.0556,.7067;1.0986,1.7109,-.4223;-.9755,.6548,-.9898;-3.7927,.9484,.8457;.2213,1.2228,-1.3835;-.8124,1.0893,2.7775;1.7089,2.1674,1.9811;3.1321,1.5913,-1.6811;4.0162,.5668,-.9837;-5.0209,2.5533,-.3627;2.3538,-1.1971,-.5667;1.4681,-1.8501,.3118;.4336,-2.6011,-.2084;-.5896,-3.245,.6793;-5.259,3.0749,-1.7601;-1.7822,-3.8431,-.0439;1.2431,-2.1767,-2.2786;-2.5913,-.6208,1.6374;-2.9304,-.7839,-.0625;-1.6378,.2517,-1.7463;-3.5369,1.7071,1.5984;-4.6976,.438,1.2031;.4626,1.2795,-2.437;-1.8383,.7902,2.9739;-.1636,.3963,3.3186;-.6722,2.0698,3.2354;1.8544,1.4265,2.7689;2.688,2.4102,1.5769;1.3267,3.0682,2.4673;2.5575,1.1271,-2.4826;3.7805,2.3373,-2.143;4.7392,1.075,-.3478;4.5896,.0409,-1.7486;3.2843,-.1179,.8471;-4.7086,3.3718,.2997;-5.9544,2.1499,.0521;-.936,-2.5039,1.4045;-.0917,-4.0161,1.2756;-6.0197,3.8551,-1.7379;-4.3528,3.5067,-2.187;-5.6114,2.2863,-2.4261;-1.4959,-4.6494,-.7169;-2.4789,-4.2545,.6863;-2.32,-3.095,-.6264;1.1696,-2.3378,-3.3486; 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 3088 GEPOL Volume 2721.9960 GEPOL Surface-area 1447.9514 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1554.02630293 2747.64616878 -4301.67247170 -7588.45254805 3286.78007635 -0.03343899 -3102.43416152 1548.40785859 2.00362853 101.000473665264 101.000473665264 202.000947330529 -128.887890356079 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 -2765.4803 -523.9015 -523.4257 -393.1125 -392.3801 -392.2685 -282.2467 -281.4331 -281.3067 -281.2852 -281.0508 -280.8444 -280.6344 -280.6210 -280.4642 -279.7925 -279.6938 -279.6375 -279.5811 -279.4231 -279.3901 -279.3845 -279.1583 -279.1377 -279.0986 -279.0879 -260.7447 -199.5807 -199.3440 -199.3391 -32.0392 -31.4429 -30.6419 -29.1012 -27.4769 -26.9293 -26.6505 -24.8070 -24.5580 -24.3054 -24.0337 -23.6047 -23.1383 -22.6056 -21.8319 -21.4267 -21.1541 -20.7113 -20.3367 -19.8061 -19.3657 -19.1189 -18.6137 -18.1072 -17.8338 -17.3240 -16.8359 -16.4830 -16.2064 -16.1301 -15.9624 -15.6206 -15.5242 -15.2246 -15.0990 -14.9448 -14.8065 -14.4912 -14.4001 -14.1525 -14.0927 -14.0223 -13.8995 -13.4366 -13.3742 -13.1605 -13.0462 -13.0179 -12.8631 -12.7013 -12.6584 -12.5431 -12.3586 -12.2749 -12.2219 -12.0967 -12.0894 -11.7065 -11.6446 -11.5213 -11.4405 -11.3603 -11.1630 -10.8909 -10.5534 -9.9628 -9.6475 -9.6016 -8.7423 -8.5993 -8.0886 1.2317 1.6095 1.8804 2.1476 2.9869 3.2248 3.4440 3.6290 3.7503 4.0646 4.1610 4.2699 4.5298 4.6177 4.7362 4.8411 4.9661 5.0417 5.0710 5.2314 5.3034 5.3365 5.4249 5.5181 5.6231 5.6731 5.7419 5.9033 5.9703 6.0778 6.1373 6.2672 6.3105 6.4713 6.5651 6.6710 6.7237 6.8795 6.9725 7.0443 7.2420 7.2577 7.3145 7.4209 7.5453 7.7162 7.8264 8.0046 8.0780 8.1199 8.2134 8.2905 8.4074 8.5815 8.7089 8.7787 8.8404 8.9680 9.0234 9.1651 9.2917 9.3700 9.4687 9.5972 9.7985 9.9817 10.0730 10.0994 10.1761 10.2889 10.3865 10.6436 10.6760 10.8300 10.9122 11.0454 11.0489 11.1647 11.2574 11.4334 11.5527 11.6117 11.7731 11.8576 11.8904 11.9222 12.0553 12.2185 12.4255 12.5320 12.5339 12.7473 12.8080 12.9604 13.0289 13.0553 13.2054 13.2720 13.3569 13.4163 13.5260 13.5854 13.7913 13.8111 13.8486 13.9601 13.9926 14.0684 14.0963 14.1810 14.2877 14.4987 14.5187 14.5515 14.6409 14.7549 14.8525 15.0200 15.0516 15.0928 15.1852 15.2690 15.3717 15.4024 15.4520 15.5890 15.6234 15.6653 15.7942 15.8642 15.9834 16.0889 16.1567 16.2559 16.3625 16.4343 16.5551 16.5928 16.7411 16.8209 16.9389 16.9850 17.1614 17.2478 17.3735 17.5376 17.6227 17.7739 17.9146 17.9796 18.1377 18.2280 18.3549 18.4425 18.6726 18.8136 18.9392 19.0849 19.2561 19.3145 19.3738 19.7133 19.8018 19.8941 19.9165 20.2073 20.2994 20.3694 20.4371 20.6927 20.7463 20.8486 21.0453 21.1305 21.3382 21.3736 21.5848 21.6565 21.7401 21.8315 22.0366 22.1114 22.3196 22.3787 22.5853 22.7085 22.8048 22.9045 23.0405 23.1223 23.3330 23.4598 23.6078 23.7046 23.8334 24.0243 24.2559 24.4382 24.6011 24.7439 24.8848 24.9671 25.0632 25.1335 25.3307 25.3683 25.5536 25.6366 25.8442 25.9805 26.1996 26.3650 26.6698 26.7306 26.8535 26.9933 27.1195 27.2139 27.3116 27.4478 27.5940 27.7747 27.8977 28.0403 28.0810 28.1956 28.2784 28.4204 28.6396 28.7091 28.8374 29.0260 29.1385 29.2876 29.4185 29.5292 29.6977 29.8612 29.9416 29.9775 30.2337 30.3321 30.3611 30.5227 30.6036 30.6654 30.8799 30.9482 31.0969 31.2403 31.3986 31.6496 31.6967 31.9380 32.1493 32.2334 32.2883 32.3653 32.4467 32.5281 32.5597 32.8251 32.8698 33.0233 33.0829 33.2064 33.4371 33.5204 33.5578 33.8403 33.9068 33.9931 34.1430 34.3167 34.4405 34.5864 34.6536 34.7686 34.8293 34.9739 35.0027 35.1768 35.3206 35.4966 35.5742 35.8088 35.9599 36.0145 36.1370 36.2541 36.4916 36.5973 36.7515 36.8226 37.0862 37.2577 37.5281 37.5686 37.8336 37.9651 38.0988 38.2126 38.3291 38.5021 38.6265 38.7311 38.7428 38.9920 39.3047 39.4403 39.4475 39.6058 39.7232 39.9527 40.0597 40.0751 40.2119 40.5335 40.6518 40.7018 40.8626 41.0595 41.1113 41.1595 41.4324 41.4546 41.6367 41.7143 41.7962 41.8833 42.0229 42.0341 42.1385 42.2621 42.4589 42.4698 42.5571 42.6790 42.8343 42.9074 42.9820 43.0706 43.2358 43.3440 43.4113 43.5400 43.6271 43.7333 43.9272 43.9687 44.1435 44.1471 44.3836 44.4751 44.5708 44.5791 44.7943 44.8540 45.0665 45.1660 45.3507 45.5106 45.5730 45.7432 45.8397 46.0990 46.2358 46.2418 46.4240 46.5397 46.7067 46.7814 46.8949 47.1425 47.3851 47.4800 47.5320 47.8008 47.9520 48.0753 48.2468 48.3921 48.9108 48.9573 49.0283 49.1502 49.3376 49.5145 49.5292 49.6122 50.0949 50.2129 50.3400 50.5573 50.7569 50.9076 51.1833 51.4291 51.6098 51.9194 52.0005 52.3959 52.5449 52.7786 52.9247 52.9784 53.2465 53.4698 53.7253 53.9606 54.1357 54.2625 54.4378 54.7069 55.0082 55.1437 55.2746 55.5662 55.7113 56.1137 56.3058 56.8537 56.9685 57.1011 57.3185 57.5167 57.7045 57.9392 58.0875 58.1723 58.2918 58.4578 58.5983 58.8812 59.0951 59.3144 59.3798 59.4821 59.7029 59.8406 60.2608 60.2930 60.4050 60.5351 60.8701 61.0419 61.3430 61.3897 61.6912 61.8993 62.1277 62.4078 62.5039 62.6131 62.6958 63.2414 63.3332 63.4325 63.8048 63.8734 63.9430 64.1540 64.3552 64.6053 64.7901 64.9403 65.3121 65.4458 65.5974 65.8547 65.9482 66.2040 66.4286 66.6754 66.8895 67.1528 67.3720 67.5169 67.6907 67.9816 68.5818 68.7286 68.7734 68.9429 69.4648 69.8091 70.0256 70.4356 70.5721 70.7925 70.8952 71.4485 71.5682 71.8024 71.8529 71.9779 72.1061 72.2988 72.4072 72.5804 72.7872 72.8607 72.9732 73.1531 73.3136 73.5362 73.6699 73.7838 73.9930 74.1174 74.3231 74.4371 74.5987 74.7435 75.0790 75.3473 75.4792 75.5168 75.7138 75.9980 76.2027 76.4285 76.6029 76.8202 77.0927 77.2912 77.3892 77.5202 77.7335 77.8778 78.0668 78.2752 78.3297 78.7193 78.9898 79.0842 79.2900 79.3692 79.5228 79.6276 79.6442 79.8627 79.9124 80.1331 80.3049 80.5687 80.6304 80.7119 80.8644 80.9284 80.9655 81.0443 81.2556 81.3651 81.5783 81.7791 81.8789 81.9762 82.1543 82.1705 82.2761 82.5154 82.6700 82.8090 82.8897 82.9502 83.0198 83.0727 83.3011 83.4863 83.5529 83.6562 83.9262 84.0186 84.0699 84.1607 84.2830 84.5270 84.6210 84.7791 84.8475 85.0297 85.1846 85.2611 85.3060 85.5098 85.6550 85.7063 85.8175 86.0947 86.1442 86.3111 86.3638 86.5944 86.6525 86.7270 86.8161 86.9400 87.0381 87.1165 87.1654 87.2979 87.5607 87.5907 87.7243 87.9515 88.0783 88.1492 88.2167 88.3786 88.4202 88.4797 88.7004 88.7422 88.9532 89.0517 89.0900 89.2069 89.3684 89.4251 89.7730 89.8125 89.8977 89.9853 90.0613 90.1367 90.2764 90.4552 90.6191 90.7160 90.9415 91.1253 91.1680 91.2027 91.3000 91.4221 91.6391 91.7898 92.1558 92.2387 92.3518 92.6444 92.7806 92.8100 93.0203 93.0873 93.1169 93.3870 93.6326 93.6904 93.8138 94.0411 94.0774 94.3126 94.4055 94.5524 94.5950 94.7518 95.0555 95.2520 95.3720 95.5045 95.6140 95.7511 95.8498 96.0232 96.1545 96.2037 96.6349 96.7495 96.9105 97.0297 97.1230 97.2400 97.4364 97.6090 97.7823 97.8839 98.1799 98.2212 98.3139 98.4129 98.4573 98.5712 98.6079 98.7616 99.0371 99.0810 99.2117 99.4379 99.5276 99.7470 99.7908 99.8925 100.0777 100.1764 100.3009 100.4420 100.6737 100.7694 100.8500 101.0207 101.1738 101.2946 101.3897 101.5036 101.6402 101.7462 101.8921 101.9331 102.0329 102.1567 102.3011 102.4651 102.7071 102.8410 102.9544 103.0576 103.1463 103.2085 103.2967 103.4983 103.7166 103.8084 103.9792 104.1926 104.2344 104.3194 104.6179 104.8096 104.8615 104.9862 105.0422 105.2820 105.5159 105.5565 105.8706 105.9556 106.1617 106.2674 106.5896 106.7356 106.9133 107.0693 107.1504 107.3473 107.5382 107.6457 107.7529 107.8075 107.9326 108.2110 108.4637 108.5641 108.6929 108.8525 108.9295 109.0854 109.1824 109.1995 109.2689 109.4423 109.6679 109.9073 109.9969 110.1836 110.2597 110.4980 110.5771 110.8337 110.9434 110.9896 111.2482 111.3763 111.4561 111.7397 111.8259 112.0157 112.0255 112.1634 112.2910 112.5166 112.7323 112.8622 112.9629 113.0266 113.1661 113.2100 113.3144 113.3926 113.5805 113.7226 113.7699 113.8484 114.1599 114.2281 114.3663 114.4737 114.6972 114.8081 114.8290 114.9544 115.1548 115.1728 115.4517 115.5679 115.6526 115.7454 116.1037 116.1915 116.3116 116.5282 116.7667 116.8730 116.9462 117.0671 117.1156 117.2398 117.3110 117.5831 117.7141 117.7876 117.9453 118.0406 118.1891 118.2551 118.4594 118.5927 118.7552 118.8222 119.0706 119.2436 119.3502 119.6377 119.8340 119.9371 120.0277 120.1314 120.2824 120.4803 120.7068 120.8026 120.9514 121.0665 121.1307 121.2622 121.4402 121.6348 121.7436 121.8058 121.9787 122.2987 122.4075 122.5909 122.7831 123.0242 123.1107 123.2201 123.3357 123.5522 123.9127 124.0984 124.1881 124.4869 124.5892 124.8596 125.3618 125.5342 125.6918 125.8343 126.0308 126.1728 126.3392 126.7220 126.8029 126.8966 127.2925 127.6175 127.7818 128.1764 128.2947 128.5038 128.5248 128.7003 128.8522 129.0143 129.2847 129.3554 129.5704 130.2172 130.3499 130.5168 130.7477 130.8533 130.9093 131.1935 131.3746 131.6160 131.9093 131.9895 132.2565 132.4728 132.7201 133.0769 133.4746 133.5349 133.6448 133.8877 134.0193 134.1119 134.6120 134.7053 134.8265 134.9977 135.0922 135.2429 135.3571 135.3940 135.5012 135.8290 135.9184 136.2015 136.3961 136.5323 136.7267 136.9950 137.3512 137.4447 137.8764 138.0982 138.3340 138.4791 138.5575 138.8310 139.0414 139.2408 139.4303 139.5895 139.9535 140.0559 140.3197 140.5654 140.8233 140.9493 141.2142 141.3930 141.5737 141.6473 141.9684 142.1278 142.3088 142.6292 142.9620 143.1136 143.3038 143.5687 143.8324 143.9859 144.1913 144.3526 144.6919 144.8905 145.4772 145.5065 145.7841 145.7945 146.0658 146.5763 146.7688 147.2867 147.5231 147.8762 147.9624 148.1554 148.3105 148.3380 148.4448 148.6966 148.7408 148.8953 148.9815 149.0784 149.1415 149.4938 149.6014 149.7453 150.0656 150.1399 150.2446 150.3667 150.5839 150.7398 150.9478 151.2588 151.4372 151.5411 151.7993 152.1341 152.2476 152.4075 152.5233 152.8252 152.9515 153.0723 153.1380 153.2473 153.6125 153.7406 153.9182 154.1573 154.3111 154.5210 154.7707 154.9859 155.3020 155.5557 155.6618 155.8838 156.1522 156.3005 156.7484 156.9683 157.0581 157.3448 157.5587 157.5888 158.1868 158.5328 158.6783 158.8642 159.0461 159.2956 159.3420 159.5469 159.8516 160.0897 160.2892 160.4670 160.6009 161.1981 161.3782 161.9641 162.1260 163.0078 164.1735 164.4319 165.4737 166.2469 167.0057 168.1705 169.1788 169.3389 169.8465 170.8023 171.0015 174.1056 174.8018 175.0744 176.2027 177.8183 179.6495 180.5922 184.9330 188.2293 188.3341 188.9091 190.7249 191.1763 194.1875 196.8572 201.8801 204.0108 205.9415 206.7150 223.9096 224.9994 225.6285 228.4666 230.2980 298.3718 299.5576 314.4660 619.0191 624.2047 633.3082 634.4350 635.3524 635.8800 636.5228 638.4798 639.0937 640.9556 641.6995 642.3434 642.9274 644.0192 644.4169 646.3745 648.2470 648.7590 649.5159 658.5136 717.7104 886.7597 894.7610 903.9310 1210.0353 1213.2249 -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 -0.101050 -0.386372 -0.390574 -0.191309 -0.393309 -0.405783 0.164175 -0.142958 -0.031469 -0.137982 0.256073 -0.258176 -0.004371 -0.180281 -0.304171 -0.281818 0.029475 -0.050189 0.061719 0.252707 -0.064242 0.209766 -0.101175 -0.258181 -0.266835 0.141527 0.101695 0.087132 0.130010 0.091490 0.093485 0.142267 0.091572 0.099326 0.113901 0.095576 0.096176 0.118149 0.098083 0.110751 0.114368 0.097065 0.177983 0.071904 0.068082 0.081699 0.111571 0.085685 0.083562 0.082539 0.084344 0.098162 0.078259 0.129967 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 17.1010 8.3864 8.3906 7.1913 7.3933 7.4058 5.8358 6.1430 6.0315 6.1380 5.7439 6.2582 6.0044 6.1803 6.3042 6.2818 5.9705 6.0502 5.9383 5.7473 6.0642 5.7902 6.1012 6.2582 6.2668 5.8585 0.8983 0.9129 0.8700 0.9085 0.9065 0.8577 0.9084 0.9007 0.8861 0.9044 0.9038 0.8819 0.9019 0.8892 0.8856 0.9029 0.8220 0.9281 0.9319 0.9183 0.8884 0.9143 0.9164 0.9175 0.9157 0.9018 0.9217 0.8700 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 -0.1010 -0.3864 -0.3906 -0.1913 -0.3933 -0.4058 0.1642 -0.1430 -0.0315 -0.1380 0.2561 -0.2582 -0.0044 -0.1803 -0.3042 -0.2818 0.0295 -0.0502 0.0617 0.2527 -0.0642 0.2098 -0.1012 -0.2582 -0.2668 0.1415 0.1017 0.0871 0.1300 0.0915 0.0935 0.1423 0.0916 0.0993 0.1139 0.0956 0.0962 0.1181 0.0981 0.1108 0.1144 0.0971 0.1780 0.0719 0.0681 0.0817 0.1116 0.0857 0.0836 0.0825 0.0843 0.0982 0.0783 0.1300 1.2477 2.0037 1.9183 3.2108 2.9726 2.9579 3.2256 3.6607 3.6929 3.8292 3.6363 3.9058 3.9600 3.8363 3.9198 3.9072 3.8171 3.8536 3.8793 4.1332 3.9780 3.7695 3.8833 3.9591 3.9279 4.1285 1.0000 1.0192 1.0157 0.9868 0.9994 1.0001 1.0101 1.0019 0.9924 0.9961 1.0227 0.9984 1.0136 1.0065 0.9995 1.0200 1.0229 0.9891 0.9876 0.9982 1.0019 1.0085 1.0034 1.0046 1.0136 1.0047 1.0093 0.9966 1.2477 2.0037 1.9183 3.2108 2.9726 2.9579 3.2256 3.6607 3.6929 3.8292 3.6363 3.9058 3.9600 3.8363 3.9198 3.9072 3.8171 3.8536 3.8793 4.1332 3.9780 3.7695 3.8833 3.9591 3.9279 4.1285 1.0000 1.0192 1.0157 0.9868 0.9994 1.0001 1.0101 1.0019 0.9924 0.9961 1.0227 0.9984 1.0136 1.0065 0.9995 1.0200 1.0229 0.9891 0.9876 0.9982 1.0019 1.0085 1.0034 1.0046 1.0136 1.0047 1.0093 0.9966 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0990 0.9930 0.8990 0.9758 0.9482 0.9056 1.2964 0.9681 1.3445 1.4926 1.3062 1.5257 1.2501 0.8931 1.2864 1.3481 0.9963 1.2993 0.9721 0.9697 1.0183 1.0117 1.3108 1.3981 1.0216 0.9885 0.9924 1.0163 1.0067 0.9884 0.9955 0.9879 0.9967 0.9893 0.9198 1.0040 0.9917 0.9915 0.9966 0.9708 0.9787 0.9764 1.2921 1.4288 0.9667 0.9162 1.0119 0.9690 0.9878 0.9912 0.9911 0.9943 0.9981 0.9972 0.9713 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 -0.035375198 -1554.061678123779 -27.08283 27.27761 0.19478 12.97165 -12.49702 0.47463 0.57182 0.93025 1.50207 1.58727 4.03453