Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 Cl F F F O O O N C C C 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 1 2 2 2 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:3.0158,-5.5126,-.0646;3.4753,-5.7616,-3.0694;5.3087,-5.6679,-1.9573;4.7302,-4.018,-3.2105;-.3711,-.1691,-.6234;-.164,-1.6395,1.0574;-3.3916,3.8808,2.2384;-3.2304,-.7999,-2.214;2.8988,-1.059,.53;2.5074,-2.3991,-.0301;1.6952,-1.1651,-.3804;2.7272,-.8496,2.014;4.0921,-.3248,-.032;3.2653,-3.0358,-1.1077;.314,-1.0523,.1237;3.528,-4.3329,-1.2176;-1.7202,.1232,-.2894;4.2656,-4.9406,-2.3681;-1.8949,1.6148,-.1432;-2.5564,-.3947,-1.3768;-2.5826,2.1051,.9551;-1.3858,2.4842,-1.1023;-2.7519,3.4763,1.1068;-1.5548,3.8481,-.9331;-2.2296,4.3564,.1685;-4.1166,5.0433,2.2611;-3.9717,5.8545,3.3769;-5.0145,5.3737,1.2532;-4.7367,7.0072,3.4862;-5.7628,6.5363,1.37;-5.6296,7.3562,2.4831;2.0396,-3.0676,.6834;1.8415,-.7633,-1.3767;3.6545,-1.1096,2.5269;2.5137,.1985,2.2317;1.9348,-1.454,2.4491;5.017,-.7222,.3896;4.1649,-.3855,-1.1172;4.0363,.7329,.2301;3.6326,-2.3911,-1.897;-2.0246,-.3836,.6305;-2.9836,1.4295,1.7016;-.8606,2.109,-1.9713;-1.1521,4.5337,-1.6669;-2.3368,5.4271,.2852;-3.2707,5.5802,4.1553;-5.1375,4.7343,.3879;-4.6261,7.6371,4.3595;-6.4611,6.7968,.585;-6.2204,8.2587,2.5686; 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 1730 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 232 Dim 1238 ENuc 2961.7130809683 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 7.246e-06 Time for diagonalization 0.373 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.278 sec Total time needed 0.663 sec 17 9 9 9 8 8 8 7 6 6 6 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 1 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:3.0158,-5.5126,-.0646;3.4753,-5.7616,-3.0694;5.3087,-5.6679,-1.9573;4.7302,-4.018,-3.2105;-.3711,-.1691,-.6234;-.164,-1.6395,1.0574;-3.3916,3.8808,2.2384;-3.2304,-.7999,-2.214;2.8988,-1.059,.5299;2.5074,-2.3991,-.0301;1.6952,-1.1651,-.3804;2.7272,-.8496,2.014;4.0921,-.3248,-.032;3.2653,-3.0358,-1.1077;.314,-1.0523,.1237;3.528,-4.3329,-1.2176;-1.7202,.1232,-.2894;4.2656,-4.9406,-2.3681;-1.8949,1.6148,-.1432;-2.5564,-.3947,-1.3768;-2.5826,2.1051,.9551;-1.3858,2.4842,-1.1023;-2.7519,3.4763,1.1068;-1.5548,3.8481,-.9331;-2.2296,4.3564,.1685;-4.1166,5.0433,2.2611;-3.9717,5.8545,3.3769;-5.0145,5.3737,1.2532;-4.7367,7.0072,3.4862;-5.7628,6.5363,1.37;-5.6296,7.3562,2.4831;2.0396,-3.0676,.6834;1.8415,-.7633,-1.3767;3.6545,-1.1096,2.5269;2.5137,.1985,2.2317;1.9348,-1.454,2.4492;5.017,-.7222,.3896;4.1649,-.3855,-1.1172;4.0363,.7329,.2301;3.6326,-2.3911,-1.897;-2.0246,-.3836,.6305;-2.9836,1.4295,1.7016;-.8606,2.109,-1.9713;-1.1521,4.5337,-1.6669;-2.3368,5.4271,.2852;-3.2707,5.5802,4.1553;-5.1375,4.7343,.3879;-4.6261,7.6371,4.3595;-6.4611,6.7968,.585;-6.2204,8.2587,2.5686; 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 "1-OCTANOL" 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50nClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:3.0158,-5.5126,-.0646;3.4753,-5.7616,-3.0694;5.3087,-5.6679,-1.9573;4.7302,-4.018,-3.2105;-.3711,-.1691,-.6234;-.164,-1.6395,1.0574;-3.3916,3.8808,2.2384;-3.2304,-.7999,-2.214;2.8988,-1.059,.53;2.5074,-2.3991,-.0301;1.6952,-1.1651,-.3804;2.7272,-.8496,2.014;4.0921,-.3248,-.032;3.2653,-3.0358,-1.1077;.314,-1.0523,.1237;3.528,-4.3329,-1.2176;-1.7202,.1232,-.2894;4.2656,-4.9406,-2.3681;-1.8949,1.6148,-.1432;-2.5564,-.3947,-1.3768;-2.5826,2.1051,.9551;-1.3858,2.4842,-1.1023;-2.7519,3.4763,1.1068;-1.5548,3.8481,-.9331;-2.2296,4.3564,.1685;-4.1166,5.0433,2.2611;-3.9717,5.8545,3.3769;-5.0145,5.3737,1.2532;-4.7367,7.0072,3.4862;-5.7628,6.5363,1.37;-5.6296,7.3562,2.4831;2.0396,-3.0676,.6834;1.8415,-.7633,-1.3767;3.6545,-1.1096,2.5269;2.5137,.1985,2.2317;1.9348,-1.454,2.4491;5.017,-.7222,.3896;4.1649,-.3855,-1.1172;4.0363,.7329,.2301;3.6326,-2.3911,-1.897;-2.0246,-.3836,.6305;-2.9836,1.4295,1.7016;-.8606,2.109,-1.9713;-1.1521,4.5337,-1.6669;-2.3368,5.4271,.2852;-3.2707,5.5802,4.1553;-5.1375,4.7343,.3879;-4.6261,7.6371,4.3595;-6.4611,6.7968,.585;-6.2204,8.2587,2.5686; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2926 GEPOL Volume 2997.5835 GEPOL Surface-area 1700.2587 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -1928.18915719 2961.71308097 -4889.90223816 -8530.00344133 3640.10120317 -0.03324313 -3849.80380366 1921.61464647 2.00342135 115.999938966603 115.999938966603 231.999877933205 -157.112093875511 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.6352 -675.6551 -675.5199 -675.5013 -525.2451 -524.6936 -523.4419 -392.9030 -286.8608 -283.7918 -282.8221 -281.8424 -281.7630 -281.5658 -281.2308 -280.7436 -280.7236 -280.5653 -280.4541 -280.4272 -280.0152 -280.0113 -279.9387 -279.8956 -279.8570 -279.8424 -279.8117 -279.7638 -279.6748 -279.3790 -279.3086 -260.9033 -199.7439 -199.4991 -199.4936 -39.4352 -36.9365 -36.8121 -34.1491 -33.0526 -31.6490 -28.4405 -28.0561 -27.5369 -27.2319 -26.6906 -25.4402 -24.6431 -24.2885 -23.7319 -23.6321 -23.4175 -23.0872 -22.8147 -22.0172 -21.3965 -20.6649 -20.3299 -20.0854 -19.7238 -19.4802 -19.4002 -19.1153 -18.8355 -18.2942 -18.1775 -17.9817 -17.4130 -16.9698 -16.9317 -16.3113 -16.2845 -16.1580 -16.0176 -15.9935 -15.8566 -15.7332 -15.6284 -15.2002 -15.0768 -14.9622 -14.8475 -14.7322 -14.5027 -14.4405 -14.3212 -14.2701 -14.1605 -13.9967 -13.8731 -13.7469 -13.6304 -13.4517 -13.3570 -13.1363 -13.1067 -13.0418 -12.9481 -12.8395 -12.6080 -12.4807 -12.4477 -12.1968 -12.1055 -11.9686 -11.7356 -11.5583 -11.5011 -11.4786 -10.8680 -10.4463 -9.7453 -9.5133 -9.4345 -9.3692 -8.5191 0.9541 1.1079 1.3713 1.6691 1.9207 2.1140 2.6770 2.8553 2.9496 3.3450 3.6969 3.8757 3.9088 4.0929 4.3217 4.4717 4.6024 4.7373 4.7530 4.8207 4.9160 5.0452 5.1394 5.2426 5.3912 5.5474 5.6688 5.7680 5.8848 6.0487 6.0590 6.1141 6.1982 6.2676 6.3270 6.4799 6.7097 6.7437 6.8468 6.9259 6.9979 7.1020 7.2210 7.3622 7.4993 7.5342 7.6114 7.6600 7.7690 7.8923 7.9991 8.0660 8.1598 8.1671 8.2755 8.3648 8.4855 8.5095 8.6274 8.6512 8.8413 8.9108 8.9741 9.0560 9.2140 9.2889 9.3200 9.3928 9.4496 9.5565 9.6890 9.8258 9.9733 10.1125 10.2546 10.3013 10.3783 10.4614 10.5523 10.8328 10.8454 10.9808 10.9997 11.1853 11.2869 11.3669 11.4216 11.4507 11.5766 11.6810 11.7199 11.7539 11.8364 12.0599 12.1265 12.1999 12.2833 12.3273 12.4797 12.5625 12.6648 12.6894 12.7563 12.8784 12.9519 13.0666 13.1068 13.2889 13.4090 13.4982 13.5942 13.7139 13.7932 13.8502 13.9311 13.9797 14.0108 14.1521 14.1748 14.4399 14.4708 14.4888 14.5984 14.6160 14.7081 14.8463 14.9960 15.1027 15.1638 15.2560 15.3452 15.4588 15.5257 15.7184 15.8332 15.8992 15.9415 15.9511 16.0388 16.1206 16.1980 16.3449 16.3827 16.4785 16.5221 16.5926 16.8412 16.9274 16.9471 17.0540 17.1109 17.2066 17.2923 17.4862 17.5565 17.7580 17.7887 17.9440 18.1381 18.2822 18.3812 18.4575 18.7026 18.8308 18.9144 19.0154 19.1930 19.3270 19.6001 19.7339 19.8764 19.9600 20.0858 20.1955 20.3315 20.5096 20.6009 20.6568 20.7850 20.8451 20.9014 20.9148 21.0171 21.1812 21.3216 21.3874 21.4047 21.5399 21.7321 21.9256 22.0037 22.1433 22.2083 22.5351 22.7272 22.7336 22.8937 22.9214 23.1786 23.3087 23.3482 23.4584 23.5325 23.7611 23.8994 23.9297 24.0553 24.1820 24.2505 24.3364 24.4551 24.5574 24.6191 24.6828 24.9303 24.9553 25.0954 25.2353 25.4253 25.6923 25.8991 25.9971 26.0225 26.2037 26.3488 26.5836 26.6504 26.8734 26.9951 27.0433 27.2937 27.3552 27.4175 27.5332 27.6860 27.7020 27.8531 28.0137 28.1447 28.2495 28.4934 28.6014 28.6971 28.8473 28.9934 29.0559 29.1195 29.3497 29.5207 29.5806 29.8542 29.8846 30.0036 30.0494 30.1612 30.3624 30.4553 30.5964 30.8077 30.9237 31.0576 31.1910 31.2741 31.5301 31.6645 31.8103 31.9655 32.0356 32.1983 32.3869 32.4776 32.5288 32.6490 32.7171 32.8626 33.1246 33.1848 33.3949 33.4577 33.5924 33.6979 33.7450 33.8812 34.1129 34.3494 34.4038 34.5919 34.7752 34.9090 35.0321 35.0848 35.1426 35.3958 35.4571 35.6140 35.6620 35.8911 36.1156 36.2161 36.3761 36.4651 36.5606 36.6864 36.7210 36.7665 37.0162 37.2080 37.3183 37.4458 37.4977 37.5640 37.7878 37.9892 38.1210 38.1645 38.2594 38.3197 38.4495 38.6670 38.7575 38.8895 38.9700 39.0815 39.1410 39.3543 39.5173 39.5565 39.7567 39.8745 39.9836 40.1980 40.3527 40.4850 40.6564 40.7766 40.8447 41.0322 41.3949 41.4149 41.5934 41.6971 41.8695 41.9802 42.1338 42.2378 42.3431 42.5517 42.6300 42.9431 42.9622 43.1931 43.2213 43.3509 43.5713 43.6368 43.6866 43.9312 44.0392 44.0510 44.1694 44.2375 44.3338 44.5180 44.8066 44.8613 44.9128 45.2349 45.2713 45.4208 45.6850 45.7173 45.9090 46.0336 46.1532 46.2835 46.3564 46.5309 46.9293 46.9624 47.0672 47.2359 47.3113 47.6027 47.7269 47.7618 47.8821 48.0113 48.0926 48.3681 48.4601 48.4999 48.6936 48.7849 49.1163 49.4178 49.5767 49.7866 49.9731 50.0545 50.3560 50.5545 50.5982 50.8005 51.0354 51.1298 51.2376 51.5050 51.7861 51.9350 52.0386 52.3169 52.4169 52.5470 52.7366 52.8803 52.9983 53.0944 53.2026 53.2991 53.5842 53.9355 54.0350 54.7091 54.8344 54.9234 54.9884 55.2268 55.3474 55.4717 55.5706 55.9173 56.0815 56.1538 56.2560 56.4296 56.5407 56.7629 57.0111 57.1322 57.3131 57.4280 57.7575 57.8920 58.1103 58.4011 58.5997 59.0607 59.0909 59.2353 59.4864 59.5307 59.7341 60.0167 60.1404 60.2163 60.3538 60.5096 60.6691 60.7751 60.9384 61.0447 61.3455 61.7311 62.1764 62.4732 62.6547 62.8171 63.1219 63.4688 63.6665 63.7068 63.7897 63.9316 64.0204 64.2371 64.5230 64.7223 64.7976 64.8557 65.0146 65.1416 65.3782 65.5192 65.6561 65.8085 66.0276 66.3078 66.4390 66.6561 66.7779 67.0665 67.2086 67.2521 67.5187 67.6614 67.7468 68.1147 68.3680 68.6837 68.8799 69.1419 69.1612 69.2912 69.4993 69.9528 70.1970 70.4245 70.8544 70.9928 71.3413 71.6251 71.7519 71.9846 72.1721 72.3635 72.6187 72.7337 72.8099 73.0306 73.1232 73.2648 73.6072 73.7549 73.8123 74.0353 74.1878 74.6310 74.7248 74.7831 74.8921 75.1034 75.3202 75.6157 75.7863 76.1395 76.3829 76.4956 76.6941 76.8687 76.9982 77.3439 77.4116 77.4849 77.6223 77.7425 77.8347 77.9289 78.1339 78.2969 78.3461 78.5628 78.7413 78.8144 79.0013 79.0504 79.1639 79.3098 79.4557 79.5056 79.5345 79.6395 79.8274 79.8885 79.9777 80.0852 80.2858 80.5980 80.6942 80.9721 81.0320 81.2925 81.3395 81.4582 81.5432 81.6249 81.6877 81.8870 82.1194 82.1534 82.4228 82.6019 82.6674 82.7175 82.7719 82.9665 83.0053 83.2514 83.4888 83.7041 83.7752 83.9347 83.9800 84.0885 84.1805 84.3240 84.5820 84.6366 84.7446 84.9128 85.0034 85.1600 85.2905 85.4124 85.4534 85.5173 85.5982 85.6599 85.7157 86.0025 86.0443 86.1666 86.2296 86.4857 86.6273 86.6837 86.7804 86.9749 87.1259 87.2077 87.3396 87.5637 87.6689 87.8162 87.8654 87.9722 88.2767 88.3317 88.4454 88.4591 88.6366 88.7200 88.7773 88.9761 89.0531 89.0961 89.1190 89.2314 89.4173 89.4785 89.6121 89.7682 89.9046 90.0202 90.0917 90.1795 90.2473 90.3837 90.6217 90.8801 90.9041 90.9866 91.2414 91.3407 91.4784 91.5499 91.8398 91.9692 92.0110 92.2104 92.3244 92.4192 92.6082 92.6696 92.7264 92.8006 92.9057 92.9925 93.1257 93.3181 93.3657 93.4402 93.5688 93.6311 93.6397 93.8621 94.0725 94.1357 94.2717 94.3951 94.5364 94.5599 94.7082 94.8902 95.0394 95.1786 95.2527 95.4130 95.5379 95.6469 95.8427 96.0568 96.1517 96.2422 96.5235 96.5385 96.7122 96.9001 97.0030 97.0694 97.1798 97.3924 97.4319 97.6108 97.7537 97.8590 97.9235 98.0825 98.1952 98.3514 98.4899 98.7536 98.7688 98.9570 99.1990 99.2776 99.3393 99.6005 99.6760 99.9338 100.2049 100.3752 100.4317 100.6957 100.9336 101.2830 101.4737 101.5782 101.7606 101.9749 102.0967 102.3484 102.6020 102.7014 103.0695 103.2802 103.3605 103.6247 103.9198 104.0388 104.3995 104.4900 104.5768 104.8457 105.0261 105.0909 105.3101 105.4000 105.4141 105.5123 105.6006 105.6625 105.7383 105.9065 106.0603 106.1139 106.2839 106.3393 106.5494 106.6754 106.8481 107.1099 107.2679 107.3660 107.4058 107.5621 107.6967 107.7398 107.8804 108.0446 108.1524 108.3406 108.5971 108.7061 108.9318 109.2230 109.2764 109.3844 109.4388 109.5264 109.5958 109.7816 109.8418 110.1403 110.2826 110.3916 110.5857 110.7595 110.8502 110.9622 111.0340 111.1976 111.3547 111.3795 111.6397 111.7029 111.8914 112.1055 112.2256 112.2609 112.5583 112.6209 112.7510 112.9745 113.2765 113.2993 113.3593 113.5965 113.7041 114.0943 114.2896 114.4356 114.4914 114.6022 114.7536 114.9149 115.2145 115.2778 115.4503 115.6862 115.7520 115.9110 116.0855 116.4255 116.4911 116.5379 116.6736 116.7340 116.8453 117.0546 117.2470 117.4210 117.5441 117.6529 117.9616 118.1267 118.2020 118.2735 118.3196 118.4935 118.5958 118.7251 118.9013 119.1386 119.1995 119.2786 119.6012 119.7359 119.9050 120.1529 120.1895 120.4293 120.5529 120.6638 120.9433 120.9728 121.2373 121.2958 121.7171 121.8486 122.1581 122.2008 122.5056 122.7932 122.9081 123.3538 123.5198 123.6699 123.9609 124.1242 124.2885 124.7147 124.9717 125.1126 125.5796 125.6556 125.8892 126.2202 126.3911 126.6014 126.8583 126.9769 127.4603 127.9221 128.0256 128.2034 128.7261 128.7303 128.9024 129.1359 129.2471 129.6432 129.7789 129.9957 130.1321 130.2068 130.2682 130.3872 130.5004 130.7914 130.9925 131.2982 131.4560 131.5022 131.8791 132.1086 132.3656 132.3977 132.5327 132.9893 133.1453 133.3186 133.4549 134.2424 134.2826 134.6476 134.9523 135.0347 135.3460 135.6300 135.6622 136.2685 136.4502 136.8382 137.2475 137.4987 137.9784 138.0758 138.3374 138.4224 138.5763 138.9057 139.2814 139.4134 139.5622 139.6209 140.2272 140.5373 140.9833 141.2070 141.3258 141.6967 141.7776 142.2973 142.6380 143.0588 143.1292 143.5246 143.8623 144.1592 144.2489 144.3306 144.4584 144.5835 144.9703 145.2632 145.6121 145.7832 145.9586 146.1225 146.2841 146.3832 146.5603 147.0240 147.2159 147.3583 147.7441 147.9673 148.0877 148.2100 148.3922 148.5796 148.9988 149.6054 149.7921 149.8274 150.0774 150.4945 150.5568 150.7535 151.3234 151.5914 151.8963 152.3619 152.3854 152.7409 152.9371 153.6315 153.8852 154.5564 154.6102 155.0342 155.4389 156.1105 156.5566 157.0287 157.0821 157.3097 157.3916 157.8012 157.8814 158.7716 159.2889 159.3655 159.5102 159.6335 159.9245 160.2181 160.9525 161.2440 161.7019 162.1525 162.4923 164.0528 164.4487 164.7297 165.3948 167.0471 168.2235 169.1162 170.2610 171.6706 172.6759 172.8667 173.0583 174.0074 175.7875 177.5869 177.9375 179.1948 180.9352 182.8799 184.2107 184.9712 186.6722 187.2912 187.2964 188.3706 188.4425 188.4999 188.7158 188.8036 188.8569 188.8776 189.0542 189.3671 189.5520 192.0118 192.0326 192.2837 192.6276 192.9262 194.3812 194.9529 195.1185 195.4345 196.0313 196.5731 198.1586 202.1491 202.8111 202.9062 203.9633 204.3651 206.4690 206.5140 206.7575 209.1527 209.4418 221.8644 223.2534 223.5554 226.8596 227.6826 228.4301 228.5257 229.1158 232.4989 233.1429 234.9681 238.6720 240.7828 241.4206 244.1731 245.5469 246.9019 247.3253 249.8298 251.2727 294.8795 297.7576 312.3214 615.9097 617.9273 619.9362 625.0632 625.9563 629.6764 631.2301 631.4593 632.3274 633.6409 634.3108 635.1337 636.4673 636.6606 637.2683 637.6543 640.1601 642.1992 642.6108 647.2787 650.5570 657.3021 658.0018 708.1339 876.2655 1198.8551 1212.4582 1214.8905 1557.0677 1559.0041 1560.6575 -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 Cl F F F O O O N C C C 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 -0.070267 -0.172911 -0.173039 -0.171352 -0.284611 -0.438180 -0.323716 -0.087990 0.082276 0.027381 -0.100455 -0.267545 -0.258856 -0.141001 0.406544 -0.076273 0.417578 0.510694 0.022353 -0.228103 -0.220951 -0.224472 0.273368 -0.138691 -0.185002 0.283847 -0.244549 -0.198181 -0.123363 -0.141487 -0.180904 0.082869 0.100031 0.099660 0.101853 0.095985 0.102495 0.090939 0.099627 0.141436 0.127216 0.137218 0.149351 0.160996 0.157257 0.146893 0.158931 0.157834 0.159269 0.158000 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 Cl F F F O O O N C C C 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 17.0703 9.1729 9.1730 9.1714 8.2846 8.4382 8.3237 7.0880 5.9177 5.9726 6.1005 6.2675 6.2589 6.1410 5.5935 6.0763 5.5824 5.4893 5.9776 6.2281 6.2210 6.2245 5.7266 6.1387 6.1850 5.7162 6.2445 6.1982 6.1234 6.1415 6.1809 0.9171 0.9000 0.9003 0.8981 0.9040 0.8975 0.9091 0.9004 0.8586 0.8728 0.8628 0.8506 0.8390 0.8427 0.8531 0.8411 0.8422 0.8407 0.8420 17.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 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 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 -0.0703 -0.1729 -0.1730 -0.1714 -0.2846 -0.4382 -0.3237 -0.0880 0.0823 0.0274 -0.1005 -0.2675 -0.2589 -0.1410 0.4065 -0.0763 0.4176 0.5107 0.0224 -0.2281 -0.2210 -0.2245 0.2734 -0.1387 -0.1850 0.2838 -0.2445 -0.1982 -0.1234 -0.1415 -0.1809 0.0829 0.1000 0.0997 0.1019 0.0960 0.1025 0.0909 0.0996 0.1414 0.1272 0.1372 0.1494 0.1610 0.1573 0.1469 0.1589 0.1578 0.1593 0.1580 1.2627 1.1249 1.1273 1.1321 2.1353 2.0807 2.0821 3.1114 3.7564 3.8450 3.8543 3.9106 3.9093 3.8854 4.2013 3.9946 3.6613 4.4835 3.7524 4.0806 4.0493 3.9867 3.7706 3.9213 3.9189 3.6850 4.0100 3.9228 3.8844 3.8903 3.9044 1.0482 1.0319 1.0003 0.9992 1.0177 1.0006 1.0062 1.0015 1.0177 1.0438 1.0166 1.0113 0.9909 0.9959 1.0076 0.9957 0.9893 0.9902 0.9905 1.2627 1.1249 1.1273 1.1321 2.1353 2.0807 2.0821 3.1114 3.7564 3.8450 3.8543 3.9106 3.9093 3.8854 4.2013 3.9946 3.6613 4.4835 3.7524 4.0806 4.0493 3.9867 3.7706 3.9213 3.9189 3.6850 4.0100 3.9228 3.8844 3.8903 3.9044 1.0482 1.0319 1.0003 0.9992 1.0177 1.0006 1.0062 1.0015 1.0177 1.0438 1.0166 1.0113 0.9909 0.9959 1.0076 0.9957 0.9893 0.9902 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.1421 1.1316 1.1334 1.1270 1.1591 0.8149 1.9246 0.9712 0.9199 3.0530 0.8925 0.8716 0.9570 0.9562 0.9147 1.0330 0.9899 1.0299 1.0107 0.9877 0.9924 0.9833 0.9919 0.9870 0.9874 1.8265 0.9422 1.0181 0.9175 0.9249 0.9806 1.4282 1.3438 1.4050 0.9647 1.4635 0.9784 1.3613 1.4066 0.9746 0.9658 1.3895 1.3544 1.4292 0.9825 1.4207 0.9706 1.4064 0.9781 1.4118 0.9759 0.9810 0 15 1 17 2 17 3 17 4 14 4 16 5 14 6 22 6 25 7 19 8 9 8 10 8 11 8 12 9 10 9 13 9 31 10 14 10 32 11 33 11 34 11 35 12 36 12 37 12 38 13 15 13 39 15 17 16 18 16 19 16 40 18 20 18 21 20 22 20 41 21 23 21 42 22 24 23 24 23 43 24 44 25 26 25 27 26 28 26 45 27 29 27 46 28 30 28 47 29 30 29 48 30 49 -0.022997447 -1928.212154642294 -22.55037 23.52189 0.97152 56.65059 -53.30135 3.34924 22.26639 -21.34092 0.92547 3.60801 9.17084