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 Cl O 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 H H H 1 2 2 2 2 3 4 4 4 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 5 389.7033999999997 AuxInfo=1/0/N:29,28,25,27,26,14,18,19,20,21,17,7,8,24,23,13,9,12,22,16,15,10,11,1,6,4,3,5,2/E:(7,8)(9,10)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1/rA:51nClOOO1ONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s2;s4s6s10;s10;s9;s9;s3s13;s5s15;s14s16;s12;s12;s18;s19;s1s20s21;s2;s5;s3;s23;s24;s26;s27;s7;s7;s8;s8;s10;s6;s13;s14;s17;s18;s19;s20;s21;s23;s23;s24;s24;s25;s25;s25;s28;s29;/rC:3.0977,-2.5844,.8728;-3.2468,-1.2907,-.5814;1.9133,1.271,1.9638;-2.6333,.9837,2.0781;3.4497,.7108,-.0082;-2.8436,1.3608,-.1517;-1.5163,3.2451,-1.0252;-2.6707,2.7977,-.1355;-.2026,2.5526,-.7712;-2.6833,-.9287,.6528;-2.7369,.5805,.9224;-1.2309,-1.3403,.6824;.2284,2.2521,.5252;.62,2.2138,-1.8309;1.4397,1.6207,.7482;2.2754,1.3046,-.3391;1.8575,1.6063,-1.6209;-.6229,-1.6079,1.9043;-.4717,-1.4229,-.4801;.7133,-1.9699,1.9721;.8621,-1.8007,-.4278;1.4438,-2.0758,.7993;-4.6599,-1.3794,-.5357;4.4284,.5314,-1.0093;1.1199,1.5639,3.098;-5.1602,-1.5416,-1.8917;4.1244,-.5529,-1.9403;-5.5919,-1.6673,-3.0049;3.8976,-1.4403,-2.7178;-1.4069,4.3253,-.8903;-1.7916,3.101,-2.0726;-2.5183,3.1148,.8936;-3.586,3.2836,-.478;-3.2074,-1.4189,1.4829;-2.8879,.911,-1.0553;-.3949,2.5203,1.3676;.3081,2.4253,-2.8462;2.4696,1.3693,-2.4807;-1.197,-1.5487,2.8202;-.9062,-1.2054,-1.4465;1.1697,-2.1809,2.9296;1.4368,-1.8788,-1.3405;-4.9728,-2.2302,.0806;-5.111,-.4837,-.0936;4.6024,1.4592,-1.5652;5.3529,.2971,-.4798;1.6593,1.1774,3.9598;.9769,2.6401,3.2274;.1404,1.0808,3.0517;-5.9742,-1.7819,-3.9947;3.686,-2.2266,-3.4075; 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 1665 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1218 ENuc 3035.0148741475 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 4.259e-06 Time for diagonalization 0.525 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.249 sec Total time needed 0.781 sec 17 8 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 1 1 1 389.7033999999997 AuxInfo=1/0/N:29,28,25,27,26,14,18,19,20,21,17,7,8,24,23,13,9,12,22,16,15,10,11,1,6,4,3,5,2/E:(7,8)(9,10)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1/rA:51nClOOO1ONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s2;s4s6s10;s10;s9;s9;s3s13;s5s15;s14s16;s12;s12;s18;s19;s1s20s21;s2;s5;s3;s23;s24;s26;s27;s7;s7;s8;s8;s10;s6;s13;s14;s17;s18;s19;s20;s21;s23;s23;s24;s24;s25;s25;s25;s28;s29;/rC:3.0977,-2.5844,.8728;-3.2468,-1.2907,-.5814;1.9133,1.271,1.9638;-2.6333,.9837,2.0781;3.4497,.7108,-.0082;-2.8436,1.3608,-.1517;-1.5163,3.2451,-1.0252;-2.6707,2.7977,-.1355;-.2026,2.5526,-.7712;-2.6833,-.9287,.6528;-2.7369,.5805,.9224;-1.2309,-1.3403,.6824;.2284,2.2521,.5252;.62,2.2138,-1.8309;1.4397,1.6207,.7482;2.2754,1.3046,-.3391;1.8575,1.6063,-1.6209;-.6229,-1.6079,1.9043;-.4717,-1.4229,-.4801;.7133,-1.9699,1.9721;.8621,-1.8007,-.4278;1.4438,-2.0758,.7993;-4.6599,-1.3794,-.5357;4.4284,.5314,-1.0093;1.1199,1.5639,3.098;-5.1602,-1.5416,-1.8917;4.1244,-.5529,-1.9403;-5.5919,-1.6673,-3.0049;3.8976,-1.4403,-2.7178;-1.4069,4.3253,-.8903;-1.7916,3.101,-2.0726;-2.5183,3.1148,.8936;-3.586,3.2836,-.478;-3.2074,-1.4189,1.4829;-2.8879,.911,-1.0553;-.3949,2.5203,1.3676;.3081,2.4254,-2.8462;2.4696,1.3693,-2.4807;-1.197,-1.5487,2.8202;-.9062,-1.2054,-1.4465;1.1697,-2.1809,2.9296;1.4368,-1.8788,-1.3405;-4.9728,-2.2302,.0806;-5.111,-.4837,-.0936;4.6024,1.4592,-1.5652;5.3529,.2971,-.4798;1.6593,1.1774,3.9598;.9769,2.6401,3.2274;.1404,1.0808,3.0517;-5.9742,-1.7819,-3.9947;3.686,-2.2266,-3.4075; 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" 389.7033999999997 AuxInfo=1/0/N:29,28,25,27,26,14,18,19,20,21,17,7,8,24,23,13,9,12,22,16,15,10,11,1,6,4,3,5,2/E:(7,8)(9,10)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1/rA:51nClOOO1ONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s2;s4s6s10;s10;s9;s9;s3s13;s5s15;s14s16;s12;s12;s18;s19;s1s20s21;s2;s5;s3;s23;s24;s26;s27;s7;s7;s8;s8;s10;s6;s13;s14;s17;s18;s19;s20;s21;s23;s23;s24;s24;s25;s25;s25;s28;s29;/rC:3.0977,-2.5844,.8728;-3.2468,-1.2907,-.5814;1.9133,1.271,1.9638;-2.6333,.9837,2.0781;3.4497,.7108,-.0082;-2.8436,1.3608,-.1517;-1.5163,3.2451,-1.0252;-2.6707,2.7977,-.1355;-.2026,2.5526,-.7712;-2.6833,-.9287,.6528;-2.7369,.5805,.9224;-1.2309,-1.3403,.6824;.2284,2.2521,.5252;.62,2.2138,-1.8309;1.4397,1.6207,.7482;2.2754,1.3046,-.3391;1.8575,1.6063,-1.6209;-.6229,-1.6079,1.9043;-.4717,-1.4229,-.4801;.7133,-1.9699,1.9721;.8621,-1.8007,-.4278;1.4438,-2.0758,.7993;-4.6599,-1.3794,-.5357;4.4284,.5314,-1.0093;1.1199,1.5639,3.098;-5.1602,-1.5416,-1.8917;4.1244,-.5529,-1.9403;-5.5919,-1.6673,-3.0049;3.8976,-1.4403,-2.7178;-1.4069,4.3253,-.8903;-1.7916,3.101,-2.0726;-2.5183,3.1148,.8936;-3.586,3.2836,-.478;-3.2074,-1.4189,1.4829;-2.8879,.911,-1.0553;-.3949,2.5203,1.3676;.3081,2.4253,-2.8462;2.4696,1.3693,-2.4807;-1.197,-1.5487,2.8202;-.9062,-1.2054,-1.4465;1.1697,-2.1809,2.9296;1.4368,-1.8788,-1.3405;-4.9728,-2.2302,.0806;-5.111,-.4837,-.0936;4.6024,1.4592,-1.5652;5.3529,.2971,-.4798;1.6593,1.1774,3.9598;.9769,2.6401,3.2274;.1404,1.0808,3.0517;-5.9742,-1.7819,-3.9947;3.686,-2.2266,-3.4075; 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 3016 GEPOL Volume 2856.8274 GEPOL Surface-area 1576.8499 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.9s -1705.51837905 3035.01487415 -4740.53325320 -8370.55779257 3630.02453938 -0.05694800 -3404.93503795 1699.41665890 2.00359048 107.999623586807 107.999623586807 215.999247173613 -141.298157228775 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.1907 -524.4219 -524.2954 -524.1789 -522.6844 -393.2400 -282.6598 -281.7402 -281.6979 -281.6139 -281.4403 -281.3646 -281.3312 -280.7004 -280.4512 -280.2750 -280.0387 -279.9924 -279.9746 -279.9662 -279.9477 -279.9475 -279.8358 -279.7724 -279.6985 -279.6582 -279.5840 -279.5593 -279.4672 -260.4638 -199.2969 -199.0654 -199.0561 -32.8348 -32.4211 -32.2089 -31.6704 -28.6176 -27.6509 -26.6492 -26.3113 -25.0443 -24.9006 -24.3551 -23.9373 -23.8175 -23.6532 -23.2053 -22.4758 -22.2787 -22.0463 -21.4772 -20.4351 -19.9075 -19.4721 -19.1672 -18.9127 -18.8487 -18.0269 -17.7319 -17.5518 -17.2148 -17.1043 -16.8540 -16.7535 -16.5091 -16.2310 -16.0433 -15.6976 -15.5985 -15.5826 -15.3315 -15.2484 -15.1903 -15.0550 -14.7164 -14.5056 -14.3724 -14.3228 -14.2424 -13.9305 -13.7973 -13.7072 -13.3891 -13.2334 -13.1175 -12.6829 -12.4304 -12.3326 -12.1737 -12.0803 -11.8919 -11.7544 -11.6974 -11.5324 -11.2921 -11.2313 -11.1803 -10.6380 -10.4412 -10.2869 -10.1449 -9.8146 -9.7300 -9.5256 -9.0948 -8.8036 -7.9939 1.2000 1.4382 1.8551 2.1111 2.4595 2.4981 2.7258 3.0936 3.1848 3.2622 3.3969 3.6717 3.7283 3.9589 4.0204 4.3626 4.5147 4.5581 4.6564 4.7094 4.7332 4.9636 5.1318 5.2817 5.3497 5.4586 5.5524 5.6293 5.7202 5.7697 5.8360 5.9776 6.0965 6.3087 6.3491 6.4554 6.5064 6.6269 6.7357 6.9356 6.9644 7.1241 7.1880 7.3173 7.3864 7.4311 7.4965 7.7023 7.8735 7.9861 8.0047 8.1020 8.2484 8.2639 8.3743 8.4048 8.5624 8.7064 8.7423 8.8217 8.9198 9.1092 9.2708 9.3622 9.4674 9.5693 9.6018 9.7431 9.9532 10.0375 10.1350 10.1653 10.2129 10.3963 10.4964 10.5266 10.7108 10.7815 10.8100 10.8858 11.1224 11.1572 11.3679 11.5119 11.6047 11.6609 11.6731 11.8566 11.9071 12.0124 12.1372 12.2062 12.4165 12.4305 12.5020 12.5427 12.6120 12.6821 12.7127 12.8367 13.0007 13.1108 13.1641 13.3352 13.3633 13.4176 13.4807 13.5358 13.5485 13.6906 13.7787 13.8989 13.9814 14.1249 14.1668 14.2166 14.3254 14.3653 14.5430 14.6149 14.6831 14.7091 14.8301 14.9706 14.9888 15.2059 15.2702 15.3363 15.4019 15.4755 15.6323 15.8224 15.8776 15.9646 16.0332 16.0600 16.2321 16.3129 16.4876 16.6402 16.6980 16.8283 16.8998 17.0971 17.2142 17.3107 17.3722 17.4177 17.5725 17.6156 17.6496 17.8292 18.1241 18.1758 18.2687 18.3138 18.3887 18.4561 18.6196 18.7206 18.7675 18.8625 19.0089 19.2529 19.3530 19.4248 19.5946 19.7220 19.9829 20.0994 20.1501 20.1941 20.4389 20.5490 20.7266 20.9007 20.9697 21.0427 21.2906 21.3793 21.4482 21.5173 21.6113 21.8150 21.8566 21.9855 22.1810 22.2516 22.3303 22.4874 22.6232 22.7709 22.8374 22.9105 23.0746 23.2656 23.3834 23.4242 23.6749 23.6815 23.7924 23.9092 24.0931 24.2576 24.4193 24.5676 24.6863 24.8071 24.9661 25.0023 25.1167 25.3427 25.4721 25.5931 25.6391 25.7804 25.8329 26.0963 26.1306 26.3773 26.4198 26.6549 26.6765 26.8134 26.8685 27.0539 27.1364 27.4596 27.5093 27.5579 27.7583 27.8033 28.0936 28.1936 28.2664 28.4292 28.4536 28.6449 28.7941 28.9857 29.0419 29.2328 29.3461 29.5059 29.5953 29.7955 29.8783 29.9884 30.1343 30.3389 30.4651 30.6330 30.6942 31.0301 31.0510 31.1336 31.1719 31.3037 31.5636 31.7331 31.8418 31.9506 32.1642 32.2249 32.3035 32.3795 32.5917 32.6598 32.8017 32.9276 33.1448 33.2285 33.3658 33.3842 33.4834 33.6049 33.6972 33.7476 33.7896 33.9054 34.0551 34.2203 34.4206 34.4938 34.6412 34.7100 34.8097 34.9413 35.0664 35.1494 35.2585 35.4878 35.5999 35.8179 35.8613 36.1058 36.4067 36.5331 36.6041 36.9202 36.9599 37.0342 37.2516 37.3739 37.5991 37.7218 37.8058 37.9313 37.9693 38.1465 38.2194 38.3940 38.4684 38.5812 38.7940 38.8571 38.9420 39.0869 39.2777 39.3925 39.5023 39.7620 39.8338 39.8838 40.0096 40.1630 40.2733 40.4705 40.5680 40.7144 40.7338 40.8514 41.0452 41.1865 41.2779 41.3856 41.5492 41.5595 41.7480 41.8733 42.0386 42.1153 42.2248 42.2307 42.3186 42.4187 42.5859 42.6926 42.7908 43.0053 43.2579 43.3962 43.5194 43.6890 43.7181 43.8015 43.9172 43.9986 44.1376 44.3384 44.3698 44.4608 44.6356 44.7916 44.9132 45.1022 45.4596 45.4847 45.5905 45.8582 45.9757 46.1320 46.3326 46.5075 46.6431 46.7683 46.8441 47.0183 47.0628 47.2639 47.3859 47.4285 47.6705 47.9835 48.0406 48.3497 48.4641 48.5140 48.5418 48.8012 49.0762 49.2370 49.4870 49.7388 49.7681 49.9100 50.0236 50.0999 50.5973 50.7778 50.9067 50.9843 51.2899 51.3849 51.6002 51.6918 51.8883 52.0840 52.3101 52.5841 52.7322 52.7722 53.0903 53.2607 53.3803 53.5348 53.7880 53.8528 54.0243 54.2190 54.2430 54.5551 54.7867 54.9718 55.0313 55.3061 55.5145 55.6162 55.7782 56.0315 56.1824 56.5315 56.6281 56.7779 56.8946 57.2017 57.3260 57.5152 57.8021 58.1212 58.3987 58.5246 58.6622 58.7459 59.0924 59.1966 59.4016 59.4694 59.6425 59.7949 60.1236 60.3113 60.3506 60.4989 60.7466 60.8586 60.9358 61.1414 61.4262 61.6802 61.7949 62.2409 62.4081 62.5764 62.8417 63.0309 63.1856 63.2364 63.5878 63.6737 63.9175 63.9926 64.1043 64.3530 64.7094 64.7930 64.9388 65.1988 65.4208 65.5954 65.7062 65.9267 66.0964 66.1148 66.3303 66.6670 66.7665 67.0145 67.0564 67.2671 67.3245 67.6762 67.8296 68.2629 68.3615 68.4711 68.9246 69.0960 69.2032 69.3679 69.7886 70.0500 70.2806 70.5691 70.8715 71.0309 71.2360 71.4185 71.8925 71.9321 71.9709 72.1105 72.4557 72.5122 72.7610 73.0271 73.2284 73.4314 73.4761 73.5697 73.8792 74.0468 74.1634 74.4408 74.6730 74.7216 74.8239 74.9959 75.1951 75.3081 75.5950 76.0337 76.1338 76.2491 76.3383 76.5791 76.7520 77.0150 77.1330 77.4298 77.4901 77.5903 77.6648 77.7028 77.9074 77.9785 78.2553 78.4613 78.5786 78.6277 78.8354 79.0931 79.2236 79.2814 79.4938 79.6233 79.6651 79.7667 79.8711 80.0124 80.1918 80.2696 80.5418 80.6543 80.7197 80.8525 80.9100 80.9713 81.0566 81.1622 81.3848 81.3891 81.4547 81.7005 81.8022 81.9009 82.0013 82.0662 82.1362 82.2405 82.3868 82.4134 82.5996 82.7158 82.8427 83.0302 83.0754 83.2298 83.3262 83.4544 83.5977 83.7308 83.8550 83.8767 83.9229 84.0772 84.1417 84.1978 84.2886 84.4069 84.5748 84.6275 84.7552 84.8732 84.9753 85.3174 85.3526 85.4714 85.5485 85.6715 85.6798 85.8412 85.9352 86.1309 86.2894 86.3475 86.4650 86.6758 86.8200 86.9294 87.0128 87.1200 87.2374 87.2781 87.4787 87.5229 87.6007 87.7179 87.8006 87.9846 88.1046 88.2581 88.3634 88.4063 88.5716 88.6773 88.7221 88.8797 88.9653 89.2638 89.3628 89.4492 89.5906 89.7837 89.8334 89.9516 90.0279 90.1865 90.3332 90.4121 90.5182 90.6597 90.6945 90.8543 90.9938 91.1870 91.2196 91.3025 91.5919 91.8358 91.9577 92.0094 92.2401 92.3811 92.4984 92.6717 92.8241 92.9865 93.0058 93.0152 93.2388 93.3170 93.4788 93.5624 93.6595 93.7663 93.9317 94.0385 94.1788 94.2963 94.3458 94.4562 94.5790 94.6075 94.8081 94.8925 94.9640 95.1458 95.2682 95.5651 95.5903 95.9036 96.1399 96.1771 96.2989 96.4167 96.4723 96.6955 96.8115 96.8738 97.1268 97.2226 97.3613 97.6463 97.7548 97.8797 97.9822 98.1650 98.2508 98.2909 98.5355 98.7211 98.8286 98.9088 99.1561 99.3377 99.4403 99.5233 99.6383 99.8106 99.8960 100.0314 100.0673 100.3571 100.5439 100.6372 100.8744 100.9608 101.1646 101.2273 101.4164 101.6636 101.7543 101.9106 102.0267 102.0503 102.3765 102.4191 102.5573 102.7195 102.9397 103.0142 103.1780 103.2981 103.5146 103.5649 103.7491 103.8846 103.9966 104.1678 104.3209 104.4746 104.6840 104.8107 105.0439 105.1534 105.4834 105.6382 105.8643 106.0250 106.2228 106.3509 106.4037 106.7174 106.7815 107.0734 107.1735 107.1921 107.5416 107.7231 107.7479 107.9430 108.0760 108.3171 108.4317 108.5544 108.6317 108.8119 108.9984 109.1929 109.3268 109.6266 109.8033 109.9383 110.0768 110.1043 110.2135 110.4481 110.5645 110.8100 110.9993 111.2079 111.4283 111.5772 111.6025 111.7747 111.9536 112.1325 112.3500 112.6198 112.6474 112.8458 112.9628 113.2099 113.3805 113.5756 113.8043 113.8136 114.0173 114.0952 114.1921 114.5013 114.6830 114.9150 114.9588 114.9744 115.2312 115.3464 115.4745 115.6494 115.9296 115.9354 116.1630 116.4060 116.5555 116.6074 116.7394 117.1100 117.1964 117.2808 117.4228 117.5234 117.6520 117.7390 117.7992 118.0000 118.0605 118.3540 118.4011 118.6565 118.7478 118.8198 118.9584 119.3772 119.4303 119.4701 119.6417 119.7629 119.8699 119.9742 120.0131 120.3522 120.4049 120.5780 120.7652 120.8692 121.0430 121.1434 121.3055 121.4101 121.5886 121.8959 122.0704 122.3136 122.4280 122.4939 122.7560 122.9716 123.2239 123.5157 123.6291 124.0529 124.2049 124.3334 124.4590 124.9946 125.1379 125.6552 125.9604 126.2324 126.3891 126.5918 126.8058 127.0890 127.2618 127.4561 127.5711 127.8240 127.8400 128.4074 128.4707 128.6017 128.8292 129.1773 129.7780 129.9454 130.0560 130.2670 130.4992 131.0326 131.1445 131.2588 131.4179 131.6563 131.9210 132.0368 132.3260 132.5987 132.6429 132.8563 133.2805 133.4681 133.6599 133.8315 133.9569 134.1449 134.5363 134.8262 134.9509 135.1907 135.6299 135.9780 136.0427 136.1402 136.4924 136.9167 137.2033 137.3350 137.5692 137.6286 137.9250 138.1272 138.3106 138.8116 139.0002 139.3211 139.5420 139.5557 139.7812 140.0552 140.1958 140.3444 140.9132 140.9626 141.0065 141.0908 141.2872 141.4100 141.5255 141.6851 141.9846 142.4071 142.9437 143.0188 143.1511 143.2951 143.4269 143.9251 144.2113 144.4217 144.5922 144.6321 145.1545 145.2549 145.4091 146.0149 146.0637 146.4483 146.7181 146.8350 147.0275 147.2994 147.4262 147.4859 147.7938 148.4791 148.6376 148.7774 149.2409 149.5030 149.7002 149.7922 150.0842 150.2660 150.6115 150.8638 151.2660 151.3854 151.5833 151.7338 151.8631 152.0442 152.3345 152.7005 152.8847 153.0498 153.1477 153.4848 154.2280 154.4082 154.9223 155.3821 155.5869 155.7889 156.0691 156.2314 156.3365 156.6481 157.2087 157.3491 157.5413 157.8717 158.0612 158.3824 158.5775 159.4743 159.5441 160.3203 160.6367 160.6531 160.7827 161.3374 162.0872 162.5066 162.8446 163.1465 163.5721 164.1909 165.2739 165.4163 166.7237 167.0570 167.3052 168.0480 168.5048 169.1045 169.5200 169.9834 171.5408 171.8941 172.7807 173.8422 174.1000 175.3788 176.3337 177.0376 178.0725 178.4382 179.9137 181.0448 182.1194 182.2106 184.2414 186.1537 187.2145 188.0833 189.0816 189.5928 190.0042 190.4400 191.3147 192.1529 192.8466 194.2352 195.2807 196.1858 198.9410 202.5979 203.2306 203.7228 205.8966 207.3080 210.5206 222.8980 223.6232 224.7665 227.8849 230.2765 296.3409 298.9211 313.4673 619.5553 623.3201 628.1292 631.7248 632.6432 634.6091 634.7062 634.8254 635.6069 636.0430 636.4724 637.6303 638.1480 642.4990 642.8473 644.3715 644.6529 645.8835 647.2426 648.6339 648.9591 656.5198 656.6719 715.7884 902.9988 1202.2001 1210.1189 1213.4819 1216.7591 -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 Cl O 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 H H H -0.095532 -0.370869 -0.346790 -0.555257 -0.320802 -0.154490 -0.077702 -0.044545 -0.024135 0.291747 0.235869 0.151367 -0.224215 -0.261325 0.210765 0.208575 -0.141224 -0.263841 -0.301154 -0.163206 -0.111737 0.097058 -0.022380 0.015493 -0.134038 -0.457074 -0.407932 0.119181 0.005561 0.088342 0.093017 0.103232 0.108560 0.119163 0.179239 0.117928 0.137076 0.142118 0.142972 0.141517 0.143288 0.161195 0.124503 0.124331 0.148509 0.137458 0.130045 0.127491 0.098324 0.285952 0.288373 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 Cl O 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 H H H 17.0955 8.3709 8.3468 8.5553 8.3208 7.1545 6.0777 6.0445 6.0241 5.7083 5.7641 5.8486 6.2242 6.2613 5.7892 5.7914 6.1412 6.2638 6.3012 6.1632 6.1117 5.9029 6.0224 5.9845 6.1340 6.4571 6.4079 5.8808 5.9944 0.9117 0.9070 0.8968 0.8914 0.8808 0.8208 0.8821 0.8629 0.8579 0.8570 0.8585 0.8567 0.8388 0.8755 0.8757 0.8515 0.8625 0.8700 0.8725 0.9017 0.7140 0.7116 17.0000 8.0000 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 1.0000 1.0000 1.0000 -0.0955 -0.3709 -0.3468 -0.5553 -0.3208 -0.1545 -0.0777 -0.0445 -0.0241 0.2917 0.2359 0.1514 -0.2242 -0.2613 0.2108 0.2086 -0.1412 -0.2638 -0.3012 -0.1632 -0.1117 0.0971 -0.0224 0.0155 -0.1340 -0.4571 -0.4079 0.1192 0.0056 0.0883 0.0930 0.1032 0.1086 0.1192 0.1792 0.1179 0.1371 0.1421 0.1430 0.1415 0.1433 0.1612 0.1245 0.1243 0.1485 0.1375 0.1300 0.1275 0.0983 0.2860 0.2884 1.2119 1.9574 2.0226 1.9536 2.0365 3.2227 3.8202 3.8513 3.7284 3.7287 4.2220 3.4090 3.8127 3.9861 3.8919 3.8447 3.8422 3.9985 4.0400 3.9560 3.8396 3.7758 4.0181 3.9219 3.8569 3.8448 3.6056 3.4859 3.6612 1.0071 1.0056 1.0198 1.0025 1.0137 1.0171 1.0353 1.0030 1.0029 1.0181 1.0281 1.0061 0.9869 0.9867 0.9811 0.9874 0.9877 0.9930 0.9897 0.9911 0.9451 0.9455 1.2119 1.9574 2.0226 1.9536 2.0365 3.2227 3.8202 3.8513 3.7284 3.7287 4.2220 3.4090 3.8127 3.9861 3.8919 3.8447 3.8422 3.9985 4.0400 3.9560 3.8396 3.7758 4.0181 3.9219 3.8569 3.8448 3.6056 3.4859 3.6612 1.0071 1.0056 1.0198 1.0025 1.0137 1.0171 1.0353 1.0030 1.0029 1.0181 1.0281 1.0061 0.9869 0.9867 0.9811 0.9874 0.9877 0.9930 0.9897 0.9911 0.9451 0.9455 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0137 0.9318 0.9569 1.0689 0.8995 1.8314 1.0424 0.9489 0.8860 1.3395 0.9453 0.9279 0.9438 0.9768 1.0117 1.0109 0.9858 1.2923 1.4336 0.9162 0.8801 1.0084 1.3287 1.3107 1.4239 0.9692 1.4063 0.9931 1.3030 1.3839 0.9846 1.4417 1.0121 1.4282 1.0059 1.3704 1.0002 1.2971 0.9856 1.2114 -0.1484 0.9396 0.9954 1.0130 1.0320 0.9647 0.9828 0.9807 0.9723 2.6593 2.7020 0.9514 0.9566 0 21 1 9 1 22 2 14 2 24 3 10 4 15 4 23 5 7 5 10 5 34 6 7 6 8 6 29 6 30 7 31 7 32 8 12 8 13 9 10 9 11 9 33 11 17 11 18 12 14 12 35 13 16 13 36 14 15 15 16 16 37 17 19 17 38 18 20 18 39 19 21 19 40 20 21 20 41 22 25 22 27 22 42 22 43 23 26 23 44 23 45 24 46 24 47 24 48 25 27 26 28 27 49 28 50 -0.035089588 -1705.553468635582 -15.34588 13.71906 -1.62681 15.57570 -14.72721 0.84849 -3.52660 1.86407 -1.66253 2.47598 6.29343