Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl S O O O O O O O N N N N N N N 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 1 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 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 6 457.7211999999998 AuxInfo=1/0/N:23,24,30,31,29,21,19,27,28,18,22,20,17,26,25,1,15,16,14,11,13,12,10,7,5,6,8,9,4,3,2/E:(3,4)(8,9)(17,18)(25,26)(27,28)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,21.2,24.1,25.1,26.1/rA:49nClSOOO1O1O1OONN2NN2NN2N2C3C3CC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;;;s10;s2;s4;;;;s2s10;s17;s3;s3s13s18;s4s19;s1s11s18;s19;s10;s7s12s14;s14s15s16;s8s15;s9s16;s27s28;s8;s9;s19;s21;s21;s23;s23;s23;s24;s24;s24;s12;s14;s29;s30;s30;s30;s31;s31;s31;/rC:-4.006,1.738,-2.1834;-1.315,-1.3936,1.4831;-2.1319,2.7579,.1867;.5977,2.4504,.2898;-1.7985,-2.6925,1.891;-1.1607,-.3417,2.4655;-.538,-2.8479,-.921;3.8101,.5885,2.0375;5.8426,-.7557,-1.9113;-3.3939,-1.4617,-.354;-4.0608,-.6988,-1.2028;.1758,-1.5387,.7843;-.228,1.4066,-.0443;1.5899,-2.1059,-.9734;2.6804,-.7458,.5624;3.7117,-1.442,-1.4436;-2.3669,-.7888,.204;-2.3742,.4935,-.315;-1.2952,3.9263,.2622;-1.4859,1.6145,-.032;-.0317,3.5197,.9817;-3.4643,.4708,-1.1875;-2.0641,5.007,.9755;-3.8528,-2.8262,-.1481;.3525,-2.2067,-.3979;2.7078,-1.3923,-.5887;3.7782,-.0726,.8938;4.7977,-.7621,-1.101;4.8995,-.0417,.0827;2.6686,.5508,2.8925;5.7773,-1.4825,-3.1363;-1.055,4.2384,-.7588;-.2602,3.2255,2.0128;.6888,4.3362,1.0021;-2.2973,4.7223,2.0019;-2.9944,5.2334,.4549;-1.4691,5.9194,1.0008;-3.0486,-3.5342,-.316;-4.6384,-3.0042,-.874;-4.259,-2.9512,.8513;.9316,-.9175,1.1096;1.6748,-2.5938,-1.8565;5.7912,.5053,.3519;2.4283,-.4665,3.2011;1.7986,1.0059,2.4197;2.9404,1.1332,3.7685;5.6291,-2.5484,-2.9655;6.7392,-1.3296,-3.6179;4.9882,-1.1066,-3.7867; 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 1721 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 246 Dim 1235 ENuc 3818.6477211084 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 2.425e-05 Time for diagonalization 1.175 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.849 sec Total time needed 3.173 sec 17 16 8 8 8 8 8 8 8 7 7 7 7 7 7 7 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 1 457.7211999999998 AuxInfo=1/0/N:23,24,30,31,29,21,19,27,28,18,22,20,17,26,25,1,15,16,14,11,13,12,10,7,5,6,8,9,4,3,2/E:(3,4)(8,9)(17,18)(25,26)(27,28)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,21.2,24.1,25.1,26.1/rA:49nClSOOO1O1O1OONN2NN2NN2N2C3C3CC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;;;s10;s2;s4;;;;s2s10;s17;s3;s3s13s18;s4s19;s1s11s18;s19;s10;s7s12s14;s14s15s16;s8s15;s9s16;s27s28;s8;s9;s19;s21;s21;s23;s23;s23;s24;s24;s24;s12;s14;s29;s30;s30;s30;s31;s31;s31;/rC:-4.006,1.738,-2.1834;-1.315,-1.3936,1.4831;-2.1319,2.7579,.1867;.5977,2.4504,.2898;-1.7985,-2.6925,1.891;-1.1607,-.3417,2.4655;-.538,-2.8479,-.921;3.8101,.5885,2.0375;5.8426,-.7557,-1.9113;-3.3939,-1.4617,-.354;-4.0608,-.6988,-1.2028;.1758,-1.5387,.7843;-.228,1.4066,-.0443;1.5899,-2.1059,-.9734;2.6804,-.7458,.5624;3.7117,-1.442,-1.4436;-2.3669,-.7888,.204;-2.3742,.4935,-.315;-1.2952,3.9263,.2622;-1.4859,1.6145,-.032;-.0317,3.5197,.9817;-3.4643,.4708,-1.1875;-2.0641,5.007,.9755;-3.8528,-2.8262,-.1481;.3525,-2.2067,-.3979;2.7078,-1.3923,-.5887;3.7782,-.0726,.8938;4.7977,-.7621,-1.101;4.8995,-.0417,.0827;2.6686,.5508,2.8925;5.7773,-1.4825,-3.1363;-1.055,4.2384,-.7588;-.2602,3.2255,2.0128;.6888,4.3362,1.0021;-2.2973,4.7223,2.0019;-2.9944,5.2334,.4549;-1.4691,5.9194,1.0008;-3.0486,-3.5342,-.316;-4.6384,-3.0042,-.874;-4.259,-2.9511,.8513;.9316,-.9175,1.1096;1.6748,-2.5938,-1.8565;5.7912,.5053,.3519;2.4283,-.4665,3.2011;1.7986,1.0059,2.4197;2.9404,1.1332,3.7685;5.6291,-2.5484,-2.9655;6.7392,-1.3296,-3.6179;4.9882,-1.1066,-3.7867; 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" 457.7211999999998 AuxInfo=1/0/N:23,24,30,31,29,21,19,27,28,18,22,20,17,26,25,1,15,16,14,11,13,12,10,7,5,6,8,9,4,3,2/E:(3,4)(8,9)(17,18)(25,26)(27,28)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2,21.2,24.1,25.1,26.1/rA:49nClSOOO1O1O1OONN2NN2NN2N2C3C3CC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;;;s10;s2;s4;;;;s2s10;s17;s3;s3s13s18;s4s19;s1s11s18;s19;s10;s7s12s14;s14s15s16;s8s15;s9s16;s27s28;s8;s9;s19;s21;s21;s23;s23;s23;s24;s24;s24;s12;s14;s29;s30;s30;s30;s31;s31;s31;/rC:-4.006,1.738,-2.1834;-1.315,-1.3936,1.4831;-2.1319,2.7579,.1867;.5977,2.4504,.2898;-1.7985,-2.6925,1.891;-1.1607,-.3417,2.4655;-.538,-2.8479,-.921;3.8101,.5885,2.0375;5.8426,-.7557,-1.9113;-3.3939,-1.4617,-.354;-4.0608,-.6988,-1.2028;.1758,-1.5387,.7843;-.228,1.4066,-.0443;1.5899,-2.1059,-.9734;2.6804,-.7458,.5624;3.7117,-1.442,-1.4436;-2.3669,-.7888,.204;-2.3742,.4935,-.315;-1.2952,3.9263,.2622;-1.4859,1.6145,-.032;-.0317,3.5197,.9817;-3.4643,.4708,-1.1875;-2.0641,5.007,.9755;-3.8528,-2.8262,-.1481;.3525,-2.2067,-.3979;2.7078,-1.3923,-.5887;3.7782,-.0726,.8938;4.7977,-.7621,-1.101;4.8995,-.0417,.0827;2.6686,.5508,2.8925;5.7773,-1.4825,-3.1363;-1.055,4.2384,-.7588;-.2602,3.2255,2.0128;.6888,4.3362,1.0021;-2.2973,4.7223,2.0019;-2.9944,5.2334,.4549;-1.4691,5.9194,1.0008;-3.0486,-3.5342,-.316;-4.6384,-3.0042,-.874;-4.259,-2.9512,.8513;.9316,-.9175,1.1096;1.6748,-2.5938,-1.8565;5.7912,.5053,.3519;2.4283,-.4665,3.2011;1.7986,1.0059,2.4197;2.9404,1.1332,3.7685;5.6291,-2.5484,-2.9655;6.7392,-1.3296,-3.6179;4.9882,-1.1066,-3.7867; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O N C H 2.3800 2.4900 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 2743 GEPOL Volume 2887.1654 GEPOL Surface-area 1563.5610 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.4s -2350.80547213 3818.64772111 -6169.45319324 -10825.71780362 4656.26461039 -0.04747263 -4694.16790040 2343.36242827 2.00317622 122.999951737520 122.999951737520 245.999903475039 -177.129080882938 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.7421 -2427.1011 -524.8701 -524.8586 -524.7804 -524.7341 -524.0319 -524.0026 -523.2555 -395.7520 -394.0632 -394.0076 -393.8673 -393.8265 -392.7576 -392.5972 -284.3066 -283.3242 -282.9478 -282.8922 -282.7596 -282.3712 -282.1431 -281.4556 -281.0317 -280.9252 -280.8718 -280.8350 -280.6265 -279.7364 -279.3538 -261.0115 -224.7073 -199.8566 -199.6062 -199.5986 -169.0576 -169.0061 -168.9697 -34.6074 -34.0641 -33.3376 -33.2844 -33.1637 -32.9482 -32.5980 -31.4259 -31.1320 -29.3056 -28.6590 -28.1025 -27.7812 -27.5092 -26.0980 -25.8602 -25.0881 -24.5549 -23.4370 -23.2665 -22.7979 -22.2443 -22.1718 -21.8303 -21.2213 -20.8461 -20.1318 -19.9244 -19.1588 -18.8747 -18.5498 -18.3276 -18.1786 -17.9019 -17.6323 -17.2397 -16.9810 -16.9612 -16.7107 -16.6609 -16.4355 -16.3155 -16.0420 -15.8723 -15.8391 -15.7770 -15.6082 -15.3319 -15.2570 -15.1506 -14.7832 -14.6396 -14.6239 -14.3059 -14.0826 -13.9928 -13.7919 -13.4230 -13.3740 -13.2230 -12.9459 -12.9352 -12.7641 -12.7299 -12.6200 -12.5537 -12.4479 -12.4095 -12.2653 -12.0478 -11.8492 -11.6885 -11.6091 -11.5296 -11.2387 -11.0727 -10.8016 -10.5578 -10.4340 -10.3796 -10.2552 -9.7448 -9.0069 -8.9161 0.5263 1.0788 1.6418 1.9164 2.7533 2.9096 3.1289 3.4084 3.6548 3.7088 3.8046 3.9698 4.0888 4.2847 4.3123 4.4424 4.5953 4.7043 4.8209 4.8821 4.9613 5.0231 5.1102 5.1992 5.3656 5.4964 5.5608 5.6223 5.6361 5.8000 5.9072 5.9768 6.0649 6.0944 6.2576 6.3070 6.4023 6.5474 6.8515 6.9273 6.9761 7.0001 7.1113 7.1645 7.3482 7.5239 7.5901 7.8729 7.9550 7.9652 8.1171 8.1792 8.2815 8.3790 8.4861 8.6105 8.7319 8.8500 8.9413 9.0308 9.0877 9.1722 9.2872 9.4860 9.6235 9.6298 9.7201 10.1051 10.1519 10.2459 10.2834 10.3598 10.3989 10.5100 10.6112 10.9347 11.0095 11.1145 11.1623 11.2525 11.3399 11.3888 11.4589 11.5877 11.6918 11.7251 11.9030 12.0021 12.0918 12.1595 12.3285 12.3795 12.3988 12.4786 12.6970 12.7785 12.8156 12.9089 12.9391 13.1448 13.1955 13.3623 13.4468 13.5049 13.6204 13.7207 13.8368 13.8705 13.9587 13.9990 14.1012 14.1600 14.2022 14.2629 14.2728 14.3951 14.5099 14.6149 14.7534 14.8437 14.8735 15.0272 15.0465 15.0784 15.1981 15.2739 15.3555 15.4861 15.6485 15.6955 15.8628 15.9297 15.9498 16.2044 16.3157 16.4034 16.4908 16.6034 16.6565 16.8327 16.8509 16.9863 17.0860 17.2685 17.2918 17.6077 17.8194 17.8338 17.9445 18.0639 18.2035 18.3744 18.5814 18.5979 18.6920 18.8136 18.8681 18.9991 19.1637 19.3177 19.3813 19.4128 19.4685 19.6172 19.7730 19.8405 19.8990 20.0412 20.3551 20.5239 20.6740 20.7445 20.8363 20.9682 21.0321 21.1116 21.2989 21.3464 21.4056 21.4652 21.5891 21.7284 21.8928 22.0420 22.1414 22.1799 22.4110 22.4640 22.6564 22.7236 22.8458 22.9694 23.1879 23.2804 23.3475 23.5368 23.8418 23.8985 23.9782 24.0943 24.2054 24.4627 24.4738 24.6370 24.7923 24.9634 24.9955 25.1344 25.2630 25.3772 25.5346 25.7095 25.8140 25.9393 26.2338 26.3803 26.5296 26.6245 26.7976 26.9643 27.0019 27.0996 27.1909 27.3417 27.4904 27.6333 27.6829 27.8620 27.9530 28.1449 28.2337 28.3348 28.3942 28.5465 28.6894 28.7957 29.0346 29.0474 29.2151 29.2991 29.3376 29.6962 29.7271 29.8098 29.9804 30.1298 30.2828 30.5852 30.7043 30.9374 31.0169 31.0549 31.2566 31.4665 31.7138 31.8125 31.8499 32.0219 32.1096 32.1662 32.3081 32.5511 32.7149 32.8247 32.9173 32.9331 33.1055 33.2132 33.3451 33.5226 33.6484 33.7425 33.8708 34.1230 34.1947 34.4148 34.4333 34.6524 34.7714 34.8916 34.9294 35.3496 35.3593 35.6358 35.8946 36.0157 36.1383 36.2986 36.5624 36.6579 36.8694 37.1256 37.1304 37.3864 37.5904 37.7380 37.9021 38.0715 38.3024 38.4464 38.5589 38.6288 38.6860 38.9277 39.0413 39.1206 39.3530 39.5368 39.8655 39.9445 40.1226 40.2869 40.3271 40.4710 40.5875 40.6303 40.7631 40.9593 41.0458 41.2069 41.3765 41.4387 41.6966 41.7428 41.9031 42.0720 42.1363 42.2844 42.4247 42.5396 42.6137 42.7048 42.7733 42.8712 42.9602 43.1394 43.1701 43.2884 43.3262 43.4747 43.8657 43.9140 44.0115 44.0357 44.1084 44.2649 44.4159 44.5630 44.7922 44.8780 45.1542 45.2111 45.4378 45.5564 45.6200 45.6565 45.9403 46.0532 46.1611 46.2989 46.5156 46.6090 46.7544 46.9591 47.1099 47.3098 47.4028 47.6538 47.7740 47.8344 48.0271 48.2217 48.3633 48.4401 48.5885 48.7299 48.8420 48.9809 49.2054 49.6823 49.9851 50.0296 50.1730 50.2263 50.3821 50.5540 50.6628 50.9039 51.1384 51.4419 51.5982 51.7169 51.9306 51.9386 52.1803 52.3490 52.5965 52.7159 52.8714 53.1693 53.2627 53.4404 53.5123 53.5939 53.6870 53.7206 53.8237 54.2764 54.4435 54.5414 54.7426 55.0629 55.1377 55.3326 55.4313 55.5058 55.8180 55.9047 56.1992 56.5041 56.9739 57.0058 57.2209 57.3561 57.4770 57.5867 57.7674 57.8268 57.9939 58.4558 58.5815 58.7003 58.9435 59.0437 59.2764 59.3527 59.6485 59.9026 60.0712 60.1491 60.3037 60.4201 61.0450 61.1572 61.3057 61.4215 61.5667 61.8133 61.8698 61.9948 62.1980 62.2580 62.7445 63.0065 63.1743 63.5198 63.7770 63.9369 63.9664 64.0284 64.2423 64.3926 64.4794 64.7163 64.8518 65.0662 65.3140 65.5717 65.7856 65.8487 66.2959 66.4158 66.5262 66.8340 66.8679 67.2029 67.2973 67.4169 67.5835 67.7176 67.7913 68.0353 68.1510 68.4039 68.5505 68.6987 68.9092 69.1074 69.1635 69.5105 69.7341 69.8110 69.8870 70.0764 70.5670 70.6893 70.7522 70.9503 71.3215 71.7180 71.8750 72.1183 72.3205 72.3990 72.6592 72.7345 72.9629 73.1612 73.4415 73.7958 73.9254 74.3759 74.4853 74.6603 74.9590 75.1401 75.4315 75.6817 75.9774 76.3477 76.4064 76.5615 76.6084 76.8087 76.9611 77.4959 77.5554 77.7950 77.8526 77.9000 78.3142 78.3528 78.4509 78.6426 78.7565 78.7790 78.8653 79.0012 79.0878 79.2670 79.3441 79.5333 79.6484 79.9832 80.0463 80.3121 80.3775 80.4529 80.5378 80.8452 81.0082 81.0838 81.2855 81.3481 81.4362 81.6252 81.7617 82.0588 82.0877 82.2261 82.3758 82.5225 82.5990 82.8611 82.9593 83.0042 83.0867 83.2849 83.4081 83.5808 83.6627 83.7564 83.9252 84.0146 84.1107 84.2498 84.2955 84.4304 84.5468 84.5966 84.7212 85.0391 85.1936 85.2851 85.3999 85.5681 85.7607 85.8309 85.9958 86.1314 86.2715 86.3271 86.6452 86.6635 86.8070 86.8637 86.9566 87.0645 87.1063 87.2634 87.4048 87.5291 87.6156 87.6917 87.8368 87.9326 87.9986 88.1237 88.2321 88.3426 88.4349 88.5723 88.7547 88.7757 88.9768 89.3333 89.3875 89.5137 89.7306 90.1340 90.3259 90.4325 90.5881 90.7521 90.9472 91.0499 91.5543 91.7460 91.9535 92.0677 92.1858 92.3184 92.4170 92.4536 92.5683 92.6503 92.7769 92.8641 92.9540 93.0168 93.1025 93.2631 93.4560 93.5096 93.6495 93.8963 93.9476 94.1632 94.4593 94.5715 94.6657 94.8731 95.0925 95.1366 95.1903 95.3098 95.3933 95.4821 95.6636 95.8477 95.9664 96.0426 96.2835 96.3931 96.7764 96.8492 96.8671 96.9692 97.1018 97.4392 97.4755 97.6063 97.6883 97.8655 97.9145 97.9518 98.1850 98.3129 98.5223 98.7400 98.8498 98.8976 99.2063 99.3344 99.5410 99.7330 99.9925 100.0912 100.2651 100.5127 100.6870 100.9723 101.0285 101.1786 101.3801 101.7097 101.9212 102.0608 102.2368 102.3816 102.5911 102.8742 102.9234 103.2717 103.3492 103.6894 103.7778 103.9296 104.2040 104.3922 104.4350 104.5807 104.6625 104.8724 105.0386 105.2280 105.3902 105.7638 105.7771 106.3035 106.5394 106.6537 106.7301 106.8495 106.9788 107.0610 107.1359 107.3642 107.4851 107.7293 107.9347 108.3021 108.3433 108.5991 108.7728 108.9851 109.0591 109.1897 109.5179 109.5777 109.9098 110.0307 110.1668 110.2070 110.4700 110.5035 110.6310 110.7613 110.9980 111.2502 111.3459 111.7180 111.8801 111.9815 112.0937 112.3101 112.6129 112.8278 112.9292 113.1192 113.2923 113.4220 113.5270 113.7557 113.8460 114.0830 114.2421 114.3014 114.3516 114.4809 114.6833 114.8929 114.9838 115.0981 115.1769 115.3468 115.5115 115.5995 115.8294 115.9380 116.1204 116.4475 116.6338 116.8714 117.0177 117.2445 117.4056 117.5483 117.8210 117.8645 118.0514 118.3450 118.4598 118.6041 119.0808 119.1703 119.4943 119.8044 119.9679 120.0943 120.3870 120.6590 120.9040 121.1558 121.2622 121.5007 121.7939 121.8917 122.2753 122.6672 122.7795 123.1370 123.5250 123.7232 123.9805 124.3807 124.5311 124.7087 124.9675 125.4672 125.6179 125.7649 126.2240 126.3534 126.7142 127.1029 127.1726 127.4390 127.7030 127.8286 128.4275 128.5849 128.8438 128.9916 129.1101 129.4547 129.4768 129.6086 129.8403 130.0261 130.1271 130.4866 130.6802 130.9760 131.1959 131.4701 131.5760 132.0058 132.3481 132.5963 132.6455 132.7853 132.9666 133.3663 133.5168 133.6811 133.7600 133.9415 134.3249 134.4844 134.9108 135.2153 135.3686 135.4570 135.6009 135.6791 136.0740 136.5154 136.6780 136.8137 136.8512 137.1103 137.3539 137.6549 138.3191 138.7473 138.8138 139.0137 139.5123 139.5588 139.7729 139.9721 140.0357 140.1420 140.2035 140.5402 140.5741 140.7542 140.8417 141.2319 141.4066 141.5835 141.7316 141.8896 141.9023 141.9318 142.0870 142.1637 142.3242 142.5684 142.6155 142.8536 142.8978 143.2818 143.4514 143.5874 143.6970 143.8166 143.8307 144.0199 144.1047 144.2739 144.3969 144.5869 144.6917 144.7841 144.9573 145.3175 145.6677 145.8020 145.8405 146.1770 146.2409 146.3579 146.4850 146.6665 146.8586 146.8998 147.0021 147.2016 147.4658 147.6289 147.7571 147.9245 148.0714 148.2568 148.5298 148.5446 148.7111 149.0017 149.1117 149.2489 149.3167 149.7589 150.1757 150.2549 150.3737 150.7107 150.9504 151.1808 151.5899 151.7569 151.9765 151.9969 152.4060 152.5830 152.9328 153.1599 153.2274 153.4167 153.5903 153.7024 153.8806 154.0640 154.2477 154.5595 154.6774 154.8841 155.0215 155.0576 155.2442 155.4535 155.7508 156.0360 156.1411 156.1647 156.6799 156.8539 157.1239 157.3963 157.6380 158.1836 158.3279 158.4523 158.8749 159.1652 159.3444 159.5539 160.2405 160.7705 161.0489 161.2075 162.3721 162.7438 163.4241 163.5766 163.9126 163.9930 164.7647 165.3389 166.1877 166.5292 166.9758 167.3623 168.0049 168.0617 168.2523 168.4698 169.1267 170.3330 170.7645 170.9771 172.2867 172.8001 173.5136 173.6213 174.4407 175.4317 176.1714 176.2599 176.6554 177.0090 177.8534 177.9645 178.1684 179.1295 180.2493 181.9007 183.2432 184.6669 184.7298 184.8149 185.1324 185.6691 185.7503 186.0027 186.2577 186.7198 187.2756 187.6394 188.3178 188.4690 188.4742 188.8792 189.3726 190.1042 190.9764 191.0273 191.4763 191.6648 191.8995 193.1421 193.2703 195.2967 195.3208 195.9531 196.2953 196.8408 200.5579 200.9441 201.0855 201.2904 202.8296 205.7685 206.2086 206.4726 207.1877 213.7679 214.3105 216.4983 221.6743 222.7529 223.6235 226.6757 229.3485 260.3360 264.1196 276.1307 294.8282 297.2478 312.4396 617.8728 620.9883 629.9885 630.1904 632.9285 635.0069 637.6939 638.8313 641.5030 641.9406 643.9622 645.5860 646.4208 647.3876 647.9355 648.5788 714.0387 880.8867 881.5353 887.7587 892.5151 894.7443 899.5034 906.5505 1193.0626 1199.2570 1200.3906 1207.9925 1208.8730 1209.6911 1211.7000 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 Cl S O O O O O O O N N N N N N N 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 -0.032650 0.888524 -0.308853 -0.259512 -0.492349 -0.501876 -0.494199 -0.297041 -0.298982 0.183090 -0.288690 -0.187944 -0.204786 -0.132695 -0.434079 -0.432826 -0.074605 -0.043399 0.144903 0.253141 0.002873 0.084809 -0.262440 -0.154277 0.392673 0.376007 0.419359 0.424261 -0.324443 -0.104640 -0.114892 0.091913 0.106847 0.122103 0.092796 0.101341 0.095660 0.127271 0.118625 0.134001 0.235425 0.193771 0.145755 0.120291 0.089776 0.140574 0.113456 0.131582 0.114351 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 Cl S O O O O O O O N N N N N N N 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 17.0327 15.1115 8.3089 8.2595 8.4923 8.5019 8.4942 8.2970 8.2990 6.8169 7.2887 7.1879 7.2048 7.1327 7.4341 7.4328 6.0746 6.0434 5.8551 5.7469 5.9971 5.9152 6.2624 6.1543 5.6073 5.6240 5.5806 5.5757 6.3244 6.1046 6.1149 0.9081 0.8932 0.8779 0.9072 0.8987 0.9043 0.8727 0.8814 0.8660 0.7646 0.8062 0.8542 0.8797 0.9102 0.8594 0.8865 0.8684 0.8856 17.0000 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 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 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 -0.0327 0.8885 -0.3089 -0.2595 -0.4923 -0.5019 -0.4942 -0.2970 -0.2990 0.1831 -0.2887 -0.1879 -0.2048 -0.1327 -0.4341 -0.4328 -0.0746 -0.0434 0.1449 0.2531 0.0029 0.0848 -0.2624 -0.1543 0.3927 0.3760 0.4194 0.4243 -0.3244 -0.1046 -0.1149 0.0919 0.1068 0.1221 0.0928 0.1013 0.0957 0.1273 0.1186 0.1340 0.2354 0.1938 0.1458 0.1203 0.0898 0.1406 0.1135 0.1316 0.1144 1.2825 5.8621 2.1453 1.9295 2.0083 1.9878 2.0153 2.1303 2.1223 3.3749 2.8763 3.1043 2.9099 3.1893 2.9581 2.9694 4.0363 3.7051 3.8763 4.1278 3.9003 4.2649 3.9435 3.8478 4.3761 4.2442 3.9966 4.0114 3.9381 3.8419 3.8486 1.0098 0.9994 0.9948 1.0072 1.0056 1.0059 1.0019 1.0077 0.9908 1.0347 1.0161 1.0164 0.9948 0.9941 0.9929 0.9954 0.9937 0.9951 1.2825 5.8621 2.1453 1.9295 2.0083 1.9878 2.0153 2.1303 2.1223 3.3749 2.8763 3.1043 2.9099 3.1893 2.9581 2.9694 4.0363 3.7051 3.8763 4.1278 3.9003 4.2649 3.9435 3.8478 4.3761 4.2442 3.9966 4.0114 3.9381 3.8419 3.8486 1.0098 0.9994 0.9948 1.0072 1.0056 1.0059 1.0019 1.0077 0.9908 1.0347 1.0161 1.0164 0.9948 0.9941 0.9929 0.9954 0.9937 0.9951 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.2332 1.8693 1.8532 1.0289 0.9122 0.8822 1.1773 0.8736 0.9219 1.8992 1.1954 0.8682 1.1893 0.8675 1.0868 1.3232 0.8799 0.1424 1.5820 1.1453 0.8730 1.8717 1.1753 1.1010 0.9302 1.4371 1.2970 1.5134 1.3295 1.4303 0.9388 1.3178 0.9670 0.9603 0.9920 0.9919 0.9648 0.9885 0.9886 0.9795 0.9708 0.9721 0.9679 1.3959 1.3771 0.9772 0.9828 0.9744 0.9817 0.9788 0.9813 0.9786 0 21 1 4 1 5 1 11 1 16 2 18 2 19 3 12 3 20 6 24 7 26 7 29 8 27 8 30 9 10 9 16 9 23 10 16 10 21 11 24 11 40 12 19 13 24 13 25 13 41 14 25 14 26 15 25 15 27 16 17 17 19 17 21 18 20 18 22 18 31 20 32 20 33 22 34 22 35 22 36 23 37 23 38 23 39 26 28 27 28 28 42 29 43 29 44 29 45 30 46 30 47 30 48 -0.029848266 -2350.835320394259 18.01212 -16.02498 1.98714 8.94516 -7.07175 1.87341 6.88271 -7.10240 -0.21969 2.73982 6.96408