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 Cl Cl 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 H H H H H H H H H H H H H H H H H H H 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:2.4543,-4.6742,1.9207;3.4424,-5.9347,-.4775;-1.8346,-1.0942,-1.2015;-1.1723,-1.3553,.9178;-.9314,3.8269,-.6822;-4.603,-.3679,-2.837;1.6096,-1.0472,-.6353;1.4375,-2.4124,-.0285;.3357,-1.833,-.8872;1.6012,.1405,.2966;2.5154,-.8529,-1.8262;2.1601,-3.5863,-.5324;-.9322,-1.4253,-.2608;2.6196,-4.5857,.2094;-3.0577,-.5425,-.7365;-2.883,.8269,-.1192;-3.9093,-.4542,-1.9238;-1.9743,1.7228,-.6685;-3.6257,1.1719,.9992;-1.8114,2.967,-.0815;-3.4622,2.4287,1.5654;-2.5554,3.332,1.0353;-.0969,4.5894,.1003;.5821,4.049,1.186;.0893,5.9129,-.2697;1.4489,4.8557,1.9092;.9684,6.7045,.4564;1.6462,6.1831,1.5501;1.2351,-2.407,1.0363;.2363,-2.2272,-1.8924;1.0248,-.0255,1.2044;1.1987,1.0221,-.207;2.6239,.3723,.5983;2.4427,-1.6566,-2.5574;3.556,-.7817,-1.505;2.2633,.0768,-2.3386;2.3234,-3.6595,-1.6011;-3.5519,-1.2148,-.027;-1.3863,1.4653,-1.5413;-4.3236,.4646,1.4285;-4.0421,2.7068,2.4351;-2.4346,4.3085,1.4868;.4451,3.0115,1.466;-.4456,6.3176,-1.1198;1.978,4.438,2.756;1.1153,7.737,.1671;2.3259,6.8051,2.1169; 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 1585 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1156 ENuc 2743.8399169733 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 6.266e-06 Time for diagonalization 0.326 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.289 sec Total time needed 0.622 sec 17 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:2.4543,-4.6742,1.9207;3.4424,-5.9347,-.4775;-1.8346,-1.0942,-1.2015;-1.1723,-1.3553,.9178;-.9314,3.8269,-.6822;-4.603,-.3679,-2.837;1.6096,-1.0472,-.6353;1.4375,-2.4124,-.0285;.3357,-1.833,-.8872;1.6012,.1405,.2966;2.5154,-.8529,-1.8262;2.1601,-3.5863,-.5324;-.9322,-1.4253,-.2608;2.6196,-4.5857,.2094;-3.0577,-.5425,-.7365;-2.883,.8269,-.1192;-3.9093,-.4542,-1.9238;-1.9743,1.7228,-.6685;-3.6257,1.1719,.9992;-1.8114,2.967,-.0815;-3.4622,2.4287,1.5654;-2.5554,3.332,1.0353;-.0969,4.5894,.1003;.5821,4.049,1.186;.0893,5.9129,-.2698;1.4489,4.8557,1.9092;.9684,6.7045,.4564;1.6462,6.1831,1.5501;1.2351,-2.407,1.0363;.2363,-2.2272,-1.8924;1.0248,-.0255,1.2044;1.1987,1.0221,-.207;2.6239,.3723,.5983;2.4427,-1.6566,-2.5574;3.556,-.7817,-1.505;2.2633,.0768,-2.3386;2.3235,-3.6595,-1.6011;-3.5519,-1.2148,-.027;-1.3863,1.4653,-1.5413;-4.3236,.4646,1.4285;-4.0421,2.7068,2.4351;-2.4346,4.3085,1.4868;.4451,3.0115,1.466;-.4456,6.3176,-1.1198;1.978,4.438,2.756;1.1153,7.737,.1671;2.3259,6.8051,2.1169; 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" 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:2.4543,-4.6742,1.9207;3.4424,-5.9347,-.4775;-1.8346,-1.0942,-1.2015;-1.1723,-1.3553,.9178;-.9314,3.8269,-.6822;-4.603,-.3679,-2.837;1.6096,-1.0472,-.6353;1.4375,-2.4124,-.0285;.3357,-1.833,-.8872;1.6012,.1405,.2966;2.5154,-.8529,-1.8262;2.1601,-3.5863,-.5324;-.9322,-1.4253,-.2608;2.6196,-4.5857,.2094;-3.0577,-.5425,-.7365;-2.883,.8269,-.1192;-3.9093,-.4542,-1.9238;-1.9743,1.7228,-.6685;-3.6257,1.1719,.9992;-1.8114,2.967,-.0815;-3.4622,2.4287,1.5654;-2.5554,3.332,1.0353;-.0969,4.5894,.1003;.5821,4.049,1.186;.0893,5.9129,-.2697;1.4489,4.8557,1.9092;.9684,6.7045,.4564;1.6462,6.1831,1.5501;1.2351,-2.407,1.0363;.2363,-2.2272,-1.8924;1.0248,-.0255,1.2044;1.1987,1.0221,-.207;2.6239,.3723,.5983;2.4427,-1.6566,-2.5574;3.556,-.7817,-1.505;2.2633,.0768,-2.3386;2.3234,-3.6595,-1.6011;-3.5519,-1.2148,-.027;-1.3863,1.4653,-1.5413;-4.3236,.4646,1.4285;-4.0421,2.7068,2.4351;-2.4346,4.3085,1.4868;.4451,3.0115,1.466;-.4456,6.3176,-1.1198;1.978,4.438,2.756;1.1153,7.737,.1671;2.3259,6.8051,2.1169; 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 2778 GEPOL Volume 2941.0995 GEPOL Surface-area 1647.0580 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -2050.67260234 2743.83991697 -4794.51251931 -8262.84829515 3468.33577584 -0.03801655 -4095.11680497 2044.44420263 2.00304650 107.999944147537 107.999944147537 215.999888295074 -151.859680708465 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6596 -2765.6108 -525.2696 -524.6343 -523.4893 -392.9727 -283.7736 -282.8579 -282.7723 -281.6995 -281.5446 -281.3248 -280.6242 -280.5459 -280.3662 -280.3303 -280.3031 -279.9804 -279.9664 -279.9162 -279.8843 -279.8295 -279.8184 -279.7796 -279.7384 -279.6443 -279.2720 -279.2575 -260.9284 -260.8791 -199.7694 -199.7220 -199.5238 -199.5178 -199.4723 -199.4688 -34.2081 -32.9385 -31.6349 -28.4898 -28.4180 -27.6478 -27.1937 -26.6583 -26.0008 -25.3978 -24.2216 -24.0974 -23.6974 -23.5911 -23.1343 -22.9630 -21.9415 -21.2612 -20.5509 -20.1186 -19.7167 -19.1493 -19.0400 -18.4613 -18.1468 -17.9866 -17.5095 -17.0477 -16.9209 -16.4789 -16.2290 -16.1410 -16.0374 -15.8971 -15.7878 -15.4221 -15.0201 -14.8270 -14.6949 -14.5629 -14.3451 -14.2886 -14.1119 -14.0834 -13.8860 -13.6737 -13.6158 -13.4531 -13.2547 -13.0406 -13.0180 -12.8686 -12.7991 -12.6985 -12.4383 -12.3737 -12.3396 -12.1505 -11.9970 -11.8868 -11.7484 -11.7232 -11.4738 -11.4045 -11.2015 -10.8730 -10.3071 -9.6525 -9.4792 -9.4013 -8.8988 -8.5600 0.9549 1.3482 1.4715 1.6513 1.9600 2.1405 2.4739 2.5413 2.9718 3.1954 3.4195 3.6951 3.8318 4.0718 4.2025 4.3804 4.4706 4.6660 4.7575 4.7918 4.9571 4.9993 5.0939 5.1932 5.2680 5.4884 5.6060 5.7935 5.9905 6.0538 6.1808 6.2440 6.3052 6.4077 6.5789 6.7633 6.8737 6.9068 7.0411 7.1023 7.1525 7.4153 7.4669 7.6065 7.7213 7.7993 7.8788 7.9708 8.0328 8.1258 8.1832 8.2080 8.2889 8.4294 8.5517 8.5708 8.6549 8.7785 8.8306 9.0356 9.1509 9.3683 9.4182 9.4874 9.6954 9.7235 9.7956 9.8495 10.0808 10.1906 10.2530 10.2829 10.3733 10.5499 10.5882 10.7118 10.7477 10.8987 11.0613 11.1518 11.2870 11.3862 11.4136 11.4482 11.5959 11.6285 11.6749 11.8795 11.8961 11.9623 12.0580 12.0857 12.2360 12.4050 12.4612 12.5234 12.6551 12.6843 12.8293 12.8922 13.0058 13.0973 13.1229 13.3043 13.3673 13.4087 13.5365 13.6955 13.7715 13.8717 13.9199 13.9854 14.1178 14.1631 14.2903 14.3371 14.3555 14.4747 14.6168 14.6807 14.7714 14.9347 14.9916 15.1224 15.1549 15.2296 15.3276 15.4745 15.5722 15.6817 15.7753 15.8790 15.8867 16.0098 16.0634 16.1711 16.2689 16.3388 16.3959 16.4660 16.4812 16.7034 16.7883 16.9564 17.0718 17.2007 17.3570 17.3662 17.4042 17.6747 17.7628 17.9637 18.0814 18.2914 18.3814 18.6480 18.8386 18.9025 18.9757 19.0528 19.1771 19.3748 19.5670 19.6390 19.6983 19.8537 19.9282 20.0423 20.1362 20.3830 20.5376 20.6296 20.7462 20.7769 20.8340 21.0428 21.1847 21.2787 21.3191 21.4896 21.6420 21.6668 21.8385 22.0046 22.1085 22.1913 22.4513 22.6487 22.8017 22.9637 23.0689 23.2221 23.2494 23.3890 23.4305 23.5998 23.7213 23.8077 23.9665 24.0698 24.2682 24.4240 24.5843 24.6618 24.9040 24.9304 25.0657 25.2451 25.3682 25.6286 25.7634 25.8962 26.1394 26.4080 26.5770 26.7320 26.8082 26.9511 27.0326 27.3150 27.3877 27.5572 27.6967 27.9184 28.0965 28.1382 28.3046 28.4172 28.4965 28.7302 28.8931 29.0231 29.1485 29.3026 29.4090 29.4972 29.6044 29.7086 29.8546 30.1609 30.1850 30.3048 30.3936 30.8102 30.8129 31.0424 31.0823 31.1230 31.3200 31.4206 31.5452 31.6680 31.7741 31.8760 32.1327 32.2683 32.3284 32.4523 32.6054 32.7601 32.8496 33.0747 33.1611 33.3473 33.5626 33.6379 33.7271 33.9585 33.9838 34.0982 34.3139 34.5197 34.5732 34.7393 34.7941 34.8739 35.0565 35.3214 35.3760 35.5189 35.7109 35.8315 36.0203 36.2492 36.3995 36.4473 36.5259 36.5976 36.6552 36.7975 36.9587 37.0555 37.4032 37.4329 37.5691 37.8295 37.8669 37.9669 38.1188 38.2439 38.3626 38.4651 38.4718 38.6236 38.8585 38.8879 39.0474 39.0937 39.2645 39.4124 39.6869 39.7553 39.8444 40.0893 40.2759 40.4352 40.5522 40.6618 40.7502 41.0205 41.2058 41.2493 41.4690 41.6151 41.6576 41.8337 41.9566 42.1360 42.2196 42.3449 42.5327 42.6389 42.7628 42.8675 43.1514 43.2147 43.4253 43.5781 43.6876 43.7860 44.0278 44.1244 44.2136 44.3670 44.5654 44.7122 44.7910 44.8945 44.9269 45.1684 45.3281 45.4589 45.6389 45.7726 45.8635 46.0377 46.1467 46.3689 46.5627 46.6821 46.7811 46.8452 47.0510 47.1836 47.2747 47.3706 47.5745 47.8312 48.0193 48.0492 48.2455 48.3220 48.6262 48.8757 48.9668 49.2037 49.3583 49.5143 49.7761 49.8421 50.1187 50.1891 50.3809 50.5127 50.6805 50.7159 50.8820 50.9557 51.2253 51.3166 51.4614 51.6963 51.8361 51.9025 52.0492 52.2367 52.3068 52.3992 52.4783 52.6729 52.8218 52.9478 53.2328 53.5167 53.6915 53.9185 54.0623 54.1678 54.3998 54.7422 55.3076 55.3627 55.5858 55.8064 56.1458 56.1955 56.4576 56.5614 56.7217 56.8438 57.0056 57.2336 57.2960 57.3429 57.5854 57.7047 58.0344 58.1244 58.3253 58.4321 58.6097 58.8765 58.9361 59.0700 59.2641 59.3424 59.4092 59.6855 59.9054 60.0863 60.2211 60.3481 60.5383 60.8263 61.1286 61.4509 61.6199 61.7500 62.0137 62.4394 62.6035 62.6881 62.9800 63.1929 63.2908 63.3724 63.4045 63.6396 63.7907 64.2790 64.3310 64.4125 64.4385 64.8172 65.0770 65.2512 65.3527 65.3950 65.6562 65.8089 66.0830 66.1966 66.3358 66.5539 66.8250 67.2751 67.3414 67.5138 67.5337 67.7247 67.9645 68.1895 68.4434 68.7651 68.9858 69.0210 69.2339 69.5637 69.8598 70.0441 70.3134 70.6052 70.8525 71.5352 71.6421 72.0942 72.3762 72.4961 72.8465 73.0345 73.2532 73.3266 73.6038 73.8229 73.9593 74.3158 74.5512 74.7217 74.7697 74.9126 75.0758 75.3896 75.6363 75.7911 76.1412 76.3475 76.3567 76.5116 76.6259 76.8512 76.9337 77.0199 77.2286 77.5423 77.6713 77.8343 77.9867 78.1141 78.2350 78.3742 78.5332 78.7995 78.8930 79.0683 79.1973 79.2957 79.5176 79.5748 79.6668 79.7886 79.8473 80.0841 80.1061 80.2694 80.3233 80.4568 80.5596 80.7469 80.8537 81.1001 81.3338 81.6186 81.7491 81.8866 82.0637 82.1512 82.2940 82.3240 82.3997 82.4720 82.6955 82.9637 83.1019 83.1745 83.4468 83.4799 83.6356 83.6927 83.9342 83.9799 84.2681 84.6096 84.7040 84.7717 84.8596 84.9816 85.1490 85.1744 85.3407 85.4482 85.5502 85.6837 85.6953 85.8499 85.9291 85.9912 86.2482 86.3126 86.3791 86.5579 86.6600 86.7549 87.0049 87.0476 87.2461 87.5182 87.7605 87.9081 88.0811 88.1995 88.2142 88.3751 88.5879 88.6267 88.7830 88.8255 88.9795 89.0615 89.0902 89.2198 89.4238 89.5808 89.6263 89.8219 89.9104 90.0324 90.2050 90.2154 90.3039 90.4067 90.5709 90.7492 90.8459 90.9198 91.0853 91.2965 91.4456 91.6539 91.7064 91.9067 92.1796 92.2703 92.3650 92.5032 92.6934 92.8058 92.8319 92.9950 93.1024 93.2670 93.2811 93.3309 93.4806 93.6871 93.7213 93.9070 94.0080 94.1826 94.3283 94.4542 94.5781 94.7291 94.8690 94.9621 95.0653 95.3048 95.4331 95.4651 95.5268 95.6978 95.8523 96.0834 96.1356 96.3334 96.5754 96.6850 96.9205 97.0077 97.1472 97.3699 97.4301 97.6071 97.6487 97.8771 97.9774 98.0264 98.1577 98.3820 98.5306 98.7209 98.8268 99.0378 99.2183 99.3189 99.4096 99.5032 99.7441 99.8101 99.8387 100.0363 100.4816 100.6807 100.7683 100.9117 101.0427 101.2666 101.4826 101.5434 101.9170 102.1520 102.3215 102.5769 102.8094 103.0016 103.0967 103.1871 103.6418 103.7758 103.8239 104.3069 104.4020 104.6129 104.9105 105.0151 105.0992 105.2519 105.4293 105.4970 105.5357 105.6850 105.7651 105.8503 106.0065 106.1752 106.2585 106.3335 106.6283 106.7232 106.9747 107.1596 107.3856 107.4556 107.6521 107.7178 107.8546 107.9296 108.1113 108.4390 108.7188 108.8171 109.0586 109.2752 109.2978 109.5607 109.6528 109.8212 109.9088 110.2164 110.2664 110.3079 110.4146 110.6689 110.8156 110.9272 111.2056 111.2707 111.4373 111.5465 111.7543 111.9903 112.0618 112.2367 112.6066 112.9777 113.1809 113.3361 113.4855 113.6396 113.8405 113.9892 114.1467 114.3791 114.4745 114.6547 114.7278 115.0382 115.1580 115.2669 115.4833 115.5888 115.7343 116.0328 116.1202 116.2839 116.6152 116.7836 116.8730 116.9581 117.0940 117.1975 117.3466 117.4406 117.5916 117.7456 117.8952 118.0935 118.2257 118.3314 118.4095 118.4669 118.5564 118.6473 118.7079 118.8249 119.0618 119.2916 119.5452 119.7210 119.8584 119.9508 120.2774 120.3878 120.7246 120.8176 121.1034 121.1243 121.5121 121.6117 121.7939 122.0323 122.1760 122.2633 122.5491 122.8448 122.9674 123.2545 123.3982 123.5239 123.9178 123.9922 124.4670 124.6575 125.1546 125.4988 125.8799 126.0710 126.1704 126.3727 126.4354 126.6680 126.9456 127.0240 127.4204 127.9827 128.1000 128.3671 128.6841 129.1372 129.1549 129.3125 129.5433 129.7331 129.7886 129.9467 130.0919 130.2794 130.4062 130.4932 130.8219 131.0793 131.1229 131.3134 131.5731 131.8071 132.1148 132.1461 132.2186 132.3427 132.6977 133.0054 133.1136 133.5666 134.0775 134.5509 134.6250 134.7896 134.9609 135.2540 135.3566 135.4896 135.9269 136.2878 136.4191 136.7374 137.1119 137.6290 138.0742 138.1324 138.3079 138.6113 138.6810 139.0788 139.2410 139.8305 139.9628 140.2313 140.5139 140.9372 141.2225 141.4004 141.7961 142.1035 142.6728 142.8244 143.0000 143.4955 143.8284 144.0171 144.2284 144.3726 144.5537 144.6387 144.9087 145.3233 145.5534 145.8223 146.0357 146.1675 146.5047 146.6970 147.2045 147.3321 147.5737 147.9347 148.1016 148.2022 148.3296 148.4788 148.6896 149.2832 149.8212 150.0266 150.1683 150.3738 150.7594 151.1381 151.2163 151.6865 151.9712 152.0004 152.6394 152.7522 153.0446 153.4832 154.2569 154.8223 154.8523 154.8865 155.2247 155.8759 156.4225 156.5721 156.8283 156.9900 157.4352 157.9334 158.1373 159.1031 159.3621 159.6677 159.7297 160.0080 160.1746 160.6767 161.0643 161.1929 161.5913 162.2576 162.8430 163.8256 164.1954 164.5205 165.6076 166.6965 167.7999 169.4701 169.9742 172.0121 172.1517 172.5314 173.1383 174.4207 175.5492 177.4377 177.8911 178.8462 180.4872 182.3035 185.2994 186.3241 187.1628 187.4325 189.0693 189.7610 191.9051 192.1609 193.1842 195.9907 196.1479 198.8373 201.7926 204.7437 206.2682 207.1121 221.3377 221.6728 222.4014 222.9173 222.9729 223.5321 225.7713 225.9874 227.9126 229.2840 294.5027 294.7689 295.7207 297.1386 308.5353 313.3254 609.2469 618.2201 621.2376 626.0865 629.2963 631.0068 631.3597 632.1634 633.8103 634.3048 635.1015 635.5934 636.6317 636.7572 637.8562 639.4406 642.0136 642.6135 647.9789 650.9546 657.3688 658.0346 701.5261 707.6954 876.0536 1200.5620 1213.1812 1215.1838 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 Cl Cl 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 H H H H H H H H H H H H H H H H H H H -0.057446 -0.062054 -0.280586 -0.451231 -0.342024 -0.100657 0.106206 0.024803 -0.064121 -0.277746 -0.269802 -0.202058 0.375379 0.038982 0.415812 0.015538 -0.221883 -0.246772 -0.194062 0.231542 -0.136535 -0.155145 0.273671 -0.171129 -0.238824 -0.173144 -0.132111 -0.175999 0.077687 0.103639 0.098927 0.093385 0.107436 0.094414 0.102786 0.099568 0.132804 0.149148 0.141440 0.148968 0.164053 0.161683 0.162542 0.148671 0.161715 0.161285 0.161242 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 Cl Cl 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 H H H H H H H H H H H H H H H H H H H 17.0574 17.0621 8.2806 8.4512 8.3420 7.1007 5.8938 5.9752 6.0641 6.2777 6.2698 6.2021 5.6246 5.9610 5.5842 5.9845 6.2219 6.2468 6.1941 5.7685 6.1365 6.1551 5.7263 6.1711 6.2388 6.1731 6.1321 6.1760 0.9223 0.8964 0.9011 0.9066 0.8926 0.9056 0.8972 0.9004 0.8672 0.8509 0.8586 0.8510 0.8359 0.8383 0.8375 0.8513 0.8383 0.8387 0.8388 17.0000 17.0000 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 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 -0.0574 -0.0621 -0.2806 -0.4512 -0.3420 -0.1007 0.1062 0.0248 -0.0641 -0.2777 -0.2698 -0.2021 0.3754 0.0390 0.4158 0.0155 -0.2219 -0.2468 -0.1941 0.2315 -0.1365 -0.1551 0.2737 -0.1711 -0.2388 -0.1731 -0.1321 -0.1760 0.0777 0.1036 0.0989 0.0934 0.1074 0.0944 0.1028 0.0996 0.1328 0.1491 0.1414 0.1490 0.1641 0.1617 0.1625 0.1487 0.1617 0.1613 0.1612 1.2683 1.2428 2.1222 2.0543 2.0458 3.1098 3.7453 3.8991 3.8123 3.9040 3.9041 3.8971 4.2178 4.2098 3.7044 3.6068 4.0851 4.0032 3.9794 3.7828 3.8996 3.9020 3.6682 3.8738 4.0055 3.9220 3.8852 3.8894 1.0489 1.0308 1.0134 0.9999 1.0020 1.0053 1.0006 1.0014 1.0177 1.0131 1.0245 1.0012 0.9889 0.9929 0.9918 1.0070 0.9904 0.9880 0.9890 1.2683 1.2428 2.1222 2.0543 2.0458 3.1098 3.7453 3.8991 3.8123 3.9040 3.9041 3.8971 4.2178 4.2098 3.7044 3.6068 4.0851 4.0032 3.9794 3.7828 3.8996 3.9020 3.6682 3.8738 4.0055 3.9220 3.8852 3.8894 1.0489 1.0308 1.0134 0.9999 1.0020 1.0053 1.0006 1.0014 1.0177 1.0131 1.0245 1.0012 0.9889 0.9929 0.9918 1.0070 0.9904 0.9880 0.9890 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.1856 1.1600 1.1420 0.8552 1.9074 0.9448 0.9163 3.0540 0.9171 0.8440 0.9496 0.9492 0.9324 1.0429 0.9877 1.0312 1.0072 0.9832 0.9938 0.9858 0.9884 0.9929 0.9868 1.8535 0.9493 0.8933 0.9358 0.9785 1.3362 1.3773 1.4176 0.9888 1.4286 0.9885 1.3626 1.4178 0.9780 0.9690 1.3293 1.3932 1.4244 0.9718 1.4309 0.9853 1.4132 0.9782 1.4034 0.9797 0.9831 0 13 1 13 2 12 2 14 3 12 4 19 4 22 5 16 6 7 6 8 6 9 6 10 7 8 7 11 7 28 8 12 8 29 9 30 9 31 9 32 10 33 10 34 10 35 11 13 11 36 14 15 14 16 14 37 15 17 15 18 17 19 17 38 18 20 18 39 19 21 20 21 20 40 21 41 22 23 22 24 23 25 23 42 24 26 24 43 25 27 25 44 26 27 26 45 27 46 -0.025257467 -2050.697859803821 -1.84278 3.01219 1.16940 39.14594 -37.92219 1.22375 -0.68868 1.47405 0.78537 1.86598 4.74294