Orca 4.2.1 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 Cl S 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 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 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 437.73309999999975 AuxInfo=1/0/N:23,29,30,19,17,20,21,28,16,18,26,27,22,15,25,24,1,10,13,14,12,9,11,8,5,3,4,6,7,2/E:(2,3)(11,12)(19,20)(26,27)(28,29)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,22.2,25.1,26.1,27.1/rA:48ClSO1O1O1OONN2N2NNN2N2C3C3CC3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s8;;s2;;;;s2s8;s9;s16;s8s10;s17;s16;s18s20;s1s10s15;s19;s5s11s12;s12s13s14;s6s13;s7s14;s26s27;s6;s7;s17;s17;s19;s19;s20;s21;s23;s23;s23;s12;s28;s29;s29;s29;s30;s30;s30;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 Number of auxiliary basis functions 1672 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 236 Dim 1204 ENuc 3491.5184183949 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 1.612e-05 Time for diagonalization 0.257 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.189 sec Total time needed 0.450 sec 17 16 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 437.73309999999975 AuxInfo=1/0/N:23,29,30,19,17,20,21,28,16,18,26,27,22,15,25,24,1,10,13,14,12,9,11,8,5,3,4,6,7,2/E:(2,3)(11,12)(19,20)(26,27)(28,29)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,22.2,25.1,26.1,27.1/rA:48ClSO1O1O1OONN2N2NNN2N2C3C3CC3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s8;;s2;;;;s2s8;s9;s16;s8s10;s17;s16;s18s20;s1s10s15;s19;s5s11s12;s12s13s14;s6s13;s7s14;s26s27;s6;s7;s17;s17;s19;s19;s20;s21;s23;s23;s23;s12;s28;s29;s29;s29;s30;s30;s30;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 437.73309999999975 AuxInfo=1/0/N:23,29,30,19,17,20,21,28,16,18,26,27,22,15,25,24,1,10,13,14,12,9,11,8,5,3,4,6,7,2/E:(2,3)(11,12)(19,20)(26,27)(28,29)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,22.2,25.1,26.1,27.1/rA:48ClSO1O1O1OONN2N2NNN2N2C3C3CC3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s8;;s2;;;;s2s8;s9;s16;s8s10;s17;s16;s18s20;s1s10s15;s19;s5s11s12;s12s13s14;s6s13;s7s14;s26s27;s6;s7;s17;s17;s19;s19;s20;s21;s23;s23;s23;s12;s28;s29;s29;s29;s30;s30;s30;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -2238.46823353 3491.51841839 -5729.98665193 -10015.00998625 4285.02333432 -4469.94902812 2231.48079458 2.00313130 117.999951250474 117.999951250474 235.999902500949 -168.721303981877 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5757 -2426.4287 -524.9960 -524.9834 -523.3512 -523.3362 -522.9179 -396.0492 -394.0186 -393.9026 -393.6478 -392.9028 -392.7284 -392.6575 -283.9533 -283.4527 -283.1196 -283.0638 -282.4950 -282.1286 -281.5226 -281.4489 -281.3417 -281.2934 -280.9745 -280.7210 -279.9791 -279.9410 -279.3663 -278.8316 -260.8764 -223.9986 -199.7201 -199.4801 -199.4641 -168.3762 -168.3057 -168.2567 -33.9896 -33.5939 -33.4443 -33.3174 -32.6539 -31.2241 -30.7827 -30.3797 -29.1067 -28.4734 -27.8912 -27.4666 -27.0951 -25.7281 -25.2770 -25.0393 -24.0106 -23.7111 -22.8240 -22.5317 -22.2244 -21.8250 -21.1317 -21.1250 -20.3880 -20.0450 -19.5408 -18.9650 -18.8994 -18.7617 -18.3361 -17.6955 -17.3883 -17.1162 -17.0509 -16.9446 -16.8440 -16.5665 -16.2353 -16.1967 -16.1045 -16.0305 -15.8190 -15.3014 -15.2402 -15.1743 -15.0392 -14.9296 -14.7765 -14.7008 -14.3374 -14.2738 -13.9194 -13.5389 -13.2727 -13.0666 -13.0257 -12.9159 -12.7328 -12.6238 -12.4766 -12.3370 -12.2104 -12.0222 -11.8723 -11.7765 -11.6513 -11.5381 -11.4253 -11.2359 -11.0647 -10.9043 -10.7674 -10.6663 -10.4858 -10.4396 -10.3584 -9.5089 -9.0925 -8.8992 0.0955 0.8455 1.1368 1.4748 2.4223 2.9319 3.1039 3.1971 3.2433 3.5929 3.7149 3.7877 3.9327 4.0568 4.2863 4.3640 4.4742 4.5078 4.5194 4.7962 4.8721 4.9507 4.9974 5.1133 5.1796 5.3441 5.4105 5.4750 5.5032 5.6332 5.7846 5.9689 6.0624 6.1235 6.2033 6.3565 6.4810 6.7541 6.8770 6.9518 7.1134 7.1743 7.3954 7.4700 7.6218 7.6780 7.7398 7.7807 7.8763 8.0524 8.1562 8.2488 8.2862 8.3774 8.4338 8.5130 8.6191 8.7652 8.8437 8.9910 9.0384 9.2473 9.3172 9.4181 9.5981 9.6352 9.6952 9.9511 10.0455 10.1733 10.2360 10.2552 10.3024 10.5001 10.5877 10.7905 10.9361 11.0758 11.1651 11.1910 11.3081 11.3698 11.5023 11.7507 11.8551 11.9172 12.0001 12.0628 12.0912 12.1642 12.2744 12.3658 12.4669 12.5584 12.5962 12.7374 12.7863 12.8934 13.0246 13.0557 13.3199 13.3998 13.4405 13.4623 13.6322 13.7206 13.7956 13.8145 13.8520 13.9841 14.0147 14.0759 14.1332 14.2051 14.3259 14.4192 14.4894 14.5869 14.6392 14.7978 14.8231 14.9282 15.0537 15.1218 15.2678 15.4123 15.5211 15.5500 15.5962 15.7961 15.9139 16.0311 16.0350 16.0505 16.2206 16.3686 16.6855 16.7494 16.8762 17.0620 17.0929 17.2624 17.3376 17.4379 17.6323 17.6702 17.8067 17.9491 18.0234 18.0991 18.2893 18.4546 18.4987 18.6522 18.7288 18.9698 19.0170 19.1834 19.2161 19.3683 19.5261 19.5606 19.6667 19.7515 19.8611 19.9522 20.1368 20.1822 20.3193 20.3561 20.5354 20.5871 20.7320 20.8580 20.9399 21.0409 21.2545 21.3661 21.3993 21.5002 21.6596 21.8074 21.9869 22.1011 22.1859 22.2745 22.4213 22.4883 22.5429 22.8428 23.0989 23.1749 23.3072 23.4236 23.5040 23.5590 23.7417 23.8617 23.9516 24.1601 24.2278 24.3844 24.5648 24.7494 24.8465 24.9105 25.1598 25.2581 25.3703 25.5069 25.5245 25.7006 25.8277 25.9493 26.0194 26.2726 26.3198 26.4992 26.5854 26.6569 26.7961 27.1143 27.2375 27.5038 27.5680 27.6421 27.6753 27.8711 27.9721 28.1047 28.1972 28.4534 28.6533 28.7178 28.8764 29.0507 29.1644 29.2781 29.4684 29.6218 29.7051 29.9236 30.0447 30.3280 30.3559 30.4222 30.5827 30.7785 31.0316 31.1206 31.3265 31.4891 31.6323 31.6770 31.7970 32.0164 32.2482 32.3695 32.4011 32.6513 32.7462 32.8553 32.9712 33.1288 33.1621 33.2163 33.4509 33.5403 33.6528 33.7246 33.9291 34.0497 34.3413 34.4498 34.4799 34.5423 34.6932 35.0405 35.1872 35.3880 35.4805 35.5838 35.6922 35.8969 36.0214 36.0510 36.5662 36.8495 37.0431 37.2317 37.3884 37.4268 37.6119 37.7022 37.9007 37.9110 38.0209 38.2757 38.4117 38.5218 38.5609 39.0290 39.1519 39.3140 39.3983 39.5809 39.7320 39.8670 39.9126 40.0206 40.1708 40.3445 40.3941 40.5611 40.8416 40.8760 41.1378 41.2397 41.2844 41.4134 41.4864 41.5513 41.5888 41.7670 42.1623 42.2101 42.3165 42.4120 42.5543 42.5958 42.6156 42.8212 42.9253 43.0306 43.1816 43.3189 43.3547 43.6436 43.7904 43.8673 43.9392 44.0506 44.2843 44.3870 44.5117 44.6184 44.7472 45.0323 45.2294 45.2673 45.5192 45.5521 45.6481 45.7745 45.9817 46.0940 46.3085 46.3350 46.4831 46.7114 46.9934 47.0074 47.2484 47.2965 47.3751 47.5660 47.7026 47.7438 47.9696 48.1746 48.3078 48.4028 48.5112 48.6633 49.0099 49.1147 49.3229 49.4465 49.4847 49.5763 49.7732 50.1262 50.2695 50.4194 50.5056 50.8037 50.8274 51.0116 51.3876 51.6386 51.7694 51.8315 52.0537 52.0801 52.3543 52.6407 52.6475 52.8670 52.9982 53.0917 53.2555 53.3758 53.4261 53.7538 53.9913 54.1353 54.4812 54.6428 54.8913 54.9640 55.1663 55.3049 55.5274 55.7250 55.8983 56.1035 56.3937 56.7340 56.9685 56.9945 57.1275 57.3583 57.5177 57.6384 57.9666 58.1103 58.5013 58.5892 58.9398 59.0448 59.2570 59.5750 59.6682 59.7574 59.7954 59.9236 60.0480 60.2104 60.3380 60.6131 60.8514 60.9776 61.1532 61.3745 61.5976 62.0295 62.1490 62.3334 62.4973 62.6657 63.1054 63.4273 63.6182 63.8158 63.8845 64.0840 64.2431 64.5121 64.7241 64.8641 65.0821 65.2918 65.4077 65.5045 66.0612 66.2501 66.5119 66.6754 66.8760 67.0379 67.3078 67.4069 67.6061 67.6396 67.6623 67.8638 68.0880 68.2789 68.3843 68.7907 68.8719 69.3045 69.4404 69.5385 69.7045 69.8423 70.1992 70.2939 70.3054 70.6013 70.8700 70.9861 71.0364 71.6387 71.7225 71.9414 72.0340 72.1317 72.2422 72.5342 72.8875 73.1773 73.4710 73.6356 74.0250 74.0661 74.2179 74.3146 74.7397 75.0368 75.2915 75.5078 75.7251 75.9873 76.0989 76.3056 76.3637 76.6803 76.7693 76.9242 77.0989 77.1933 77.3920 77.6652 77.7349 78.0509 78.0621 78.2350 78.3640 78.4844 78.5567 78.7117 78.9725 79.3176 79.4174 79.7612 79.8483 79.9982 80.0759 80.2165 80.2377 80.2950 80.5698 80.8210 80.8714 80.9709 81.0553 81.1786 81.4491 81.5918 81.6675 81.9467 82.0359 82.1346 82.4093 82.5609 82.7363 82.8331 83.0460 83.0512 83.2705 83.3865 83.4668 83.5836 83.7137 83.8701 83.9633 84.0056 84.1165 84.4112 84.4185 84.6119 84.6618 84.7546 84.9325 85.1322 85.2956 85.3952 85.5165 85.7535 85.8647 86.0802 86.1939 86.2593 86.4056 86.4672 86.6116 86.6896 86.8217 86.9263 87.0405 87.0815 87.1443 87.1751 87.3166 87.4619 87.5080 87.7468 87.8570 87.9365 88.0100 88.0544 88.1831 88.1973 88.3948 88.4581 88.6444 88.8659 89.0208 89.1071 89.3767 89.5245 89.6943 89.8139 89.9924 90.2159 90.4680 90.6209 90.6999 91.0073 91.0717 91.4257 91.5935 91.6518 91.8899 91.9662 92.0473 92.1076 92.2693 92.3503 92.4334 92.4948 92.5764 92.6687 92.7739 92.9076 93.1875 93.3345 93.7439 93.8017 93.9279 93.9867 94.1927 94.2889 94.4080 94.5580 94.7852 94.9190 95.0145 95.1099 95.2525 95.4970 95.5078 95.6468 95.8452 95.9197 95.9686 96.3450 96.4599 96.5459 96.7587 96.8799 97.0179 97.1244 97.2873 97.3375 97.5051 97.6216 97.7777 97.9211 98.1166 98.3199 98.5322 98.7017 98.7388 99.0989 99.2137 99.4270 99.6416 99.7491 99.8712 100.3143 100.4265 100.6149 100.7497 100.9213 101.0299 101.3229 101.5331 101.6564 102.0433 102.1642 102.2725 102.5030 102.5283 102.6240 102.7220 102.8721 103.0066 103.3941 103.6383 103.8124 104.1240 104.1950 104.3000 104.3082 104.6642 104.7487 104.7909 105.1089 105.2521 105.5674 105.8853 106.0578 106.1052 106.1933 106.4556 106.6581 106.7070 106.7783 106.9121 107.2342 107.3850 107.8385 107.9352 108.0893 108.3057 108.3878 108.5228 108.6600 108.7646 109.1244 109.2673 109.3139 109.6382 109.8617 110.0198 110.1662 110.3187 110.5340 110.7123 110.8416 110.8790 111.1660 111.3193 111.4176 111.6405 111.8308 112.1697 112.4300 112.6760 112.8297 112.9463 113.2295 113.3151 113.4515 113.6482 113.7383 113.7627 113.9675 114.0768 114.2712 114.5027 114.5529 114.6406 114.8153 114.9403 115.0249 115.2226 115.4730 115.6774 115.8205 115.9760 116.1123 116.1958 116.4046 116.5932 116.7520 117.0429 117.2141 117.3456 117.5261 117.8029 117.8914 117.9309 118.0022 118.2324 118.9147 119.1090 119.2200 119.3640 119.5435 119.7478 119.8458 120.0451 120.4458 120.9774 121.1014 121.2046 121.3448 121.6336 121.9625 122.3333 122.3737 122.4766 122.7491 123.1175 123.3466 123.6316 123.8864 124.2749 124.4407 124.6817 124.8256 125.1223 125.4298 125.5153 125.8871 126.0072 126.1715 126.4308 126.4893 126.6241 127.2884 127.5571 128.2187 128.3888 128.4118 128.5688 128.9414 129.1551 129.2915 129.5775 129.6413 129.8438 130.2397 130.4599 130.5807 130.6819 130.8594 131.2114 131.5772 132.1723 132.1931 132.4873 132.6441 133.0328 133.2789 133.4236 133.6653 133.8122 133.8709 134.4045 134.5957 134.9993 135.3158 135.4787 135.5175 135.5656 136.3157 136.4295 136.4502 136.6077 136.9503 137.0424 137.4372 137.4757 137.5301 138.2508 138.4722 138.5945 139.0380 139.1482 139.2635 139.3340 139.4533 139.6553 139.8996 139.9523 140.2479 140.4273 140.4846 140.8416 140.9847 141.1524 141.1892 141.2753 141.7270 141.8195 141.8971 142.0131 142.1714 142.5228 142.6286 142.6720 142.8722 142.9590 143.0468 143.1130 143.2157 143.4362 143.6292 143.7479 143.9106 144.2262 144.3505 144.4826 144.5719 144.7553 145.2930 145.3638 145.5556 145.7391 145.8733 145.9929 146.0632 146.4004 146.6589 146.7090 146.9051 147.0439 147.2102 147.3127 147.6363 147.7057 148.0176 148.1716 148.4166 148.5232 148.7374 148.9765 149.2000 149.2590 149.3265 149.6499 149.8765 150.1096 150.3326 150.4575 150.7301 151.5426 151.8726 152.1452 152.2084 152.2449 152.4010 152.5341 152.7062 152.7905 152.9433 153.2535 153.5050 153.7164 153.8750 154.0014 154.0883 154.2854 154.6480 154.7728 154.8418 155.1348 155.4069 155.8540 155.9650 156.0174 156.2511 156.5843 156.7638 157.4408 157.9159 158.0411 158.4539 158.6391 159.2069 159.3672 159.5018 159.9818 160.4061 160.5611 160.6996 161.0907 161.5435 161.6818 162.3798 162.6240 163.5771 163.8269 163.9837 164.7632 165.0627 165.4859 166.4373 167.4566 168.0651 168.1294 168.3304 168.6077 170.1545 170.7452 171.4727 172.3861 172.9705 173.5728 174.0522 174.5835 175.7998 176.4598 176.7080 176.8943 178.0210 178.6169 179.3450 180.1713 181.9206 183.5220 184.7915 184.9595 185.4198 186.2297 186.7688 187.0166 187.2725 188.1296 188.2440 188.4076 188.7999 188.8438 190.7404 190.7794 191.2670 191.5430 192.5648 193.2482 195.7550 197.3436 197.9631 200.7562 200.9653 201.0788 201.4842 205.5307 206.8615 207.5332 213.6144 217.1893 222.0516 222.9672 223.9083 226.6240 229.8806 259.9721 264.8617 277.6271 295.1890 298.6717 312.9456 617.6690 623.3149 628.5785 629.9904 631.4213 634.8656 635.1143 638.3150 640.5494 641.4722 642.0047 643.7858 645.4101 646.3178 647.3192 648.0584 649.1950 715.3373 885.7912 887.7566 888.3788 893.0427 894.8317 902.1499 906.5401 1192.6167 1200.2611 1200.7639 1207.7833 1209.4908 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 Cl S 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 C H H H H H H H H H H H H H H H H H H -0.030436 0.839667 -0.403919 -0.452732 -0.400742 -0.261737 -0.263124 0.191538 -0.246550 -0.268846 -0.224462 -0.162485 -0.425847 -0.407760 -0.176463 0.125840 -0.143772 0.172549 -0.063714 -0.110685 -0.145737 0.141377 -0.258925 0.355801 0.368164 0.396787 0.386243 -0.300099 -0.118625 -0.125529 0.097877 0.078874 0.065470 0.073638 0.130609 0.141282 0.107826 0.080631 0.062266 0.167168 0.129882 0.110323 0.098536 0.128499 0.108821 0.124475 0.107859 0.200188 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 Cl S 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 C H H H H H H H H H H H H H H H H H H 17.0304 15.1603 8.4039 8.4527 8.4007 8.2617 8.2631 6.8085 7.2465 7.2688 7.2245 7.1625 7.4258 7.4078 6.1765 5.8742 6.1438 5.8275 6.0637 6.1107 6.1457 5.8586 6.2589 5.6442 5.6318 5.6032 5.6138 6.3001 6.1186 6.1255 0.9021 0.9211 0.9345 0.9264 0.8694 0.8587 0.8922 0.9194 0.9377 0.8328 0.8701 0.8897 0.9015 0.8715 0.8912 0.8755 0.8921 0.7998 17.0000 16.0000 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 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 -0.0304 0.8397 -0.4039 -0.4527 -0.4007 -0.2617 -0.2631 0.1915 -0.2465 -0.2688 -0.2245 -0.1625 -0.4258 -0.4078 -0.1765 0.1258 -0.1438 0.1725 -0.0637 -0.1107 -0.1457 0.1414 -0.2589 0.3558 0.3682 0.3968 0.3862 -0.3001 -0.1186 -0.1255 0.0979 0.0789 0.0655 0.0736 0.1306 0.1413 0.1078 0.0806 0.0623 0.1672 0.1299 0.1103 0.0985 0.1285 0.1088 0.1245 0.1079 0.2002 1.2909 5.9226 2.0998 2.0397 2.1066 2.1622 2.1509 3.4858 2.8899 3.1408 3.0739 3.1620 2.9755 2.9734 3.8313 3.9134 3.9348 4.0433 3.8825 3.9270 4.0591 4.1922 3.9456 4.3759 4.2374 4.0269 4.0568 3.9349 3.8687 3.8760 1.0031 1.0043 1.0032 1.0203 1.0005 1.0093 1.0035 1.0065 1.0042 1.0368 1.0215 0.9956 0.9997 0.9967 0.9967 0.9939 0.9971 1.0713 1.2909 5.9226 2.0998 2.0397 2.1066 2.1622 2.1509 3.4858 2.8899 3.1408 3.0739 3.1620 2.9755 2.9734 3.8313 3.9134 3.9348 4.0433 3.8825 3.9270 4.0591 4.1922 3.9456 4.3759 4.2374 4.0269 4.0568 3.9349 3.8687 3.8760 1.0031 1.0043 1.0032 1.0203 1.0005 1.0093 1.0035 1.0065 1.0042 1.0368 1.0215 0.9956 0.9997 0.9967 0.9967 0.9939 0.9971 1.0713 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.2162 1.9590 1.8911 0.9745 0.9311 1.9864 1.2122 0.8858 1.2022 0.8899 1.0146 1.1784 1.1651 1.6305 1.5077 1.4406 1.1571 0.8869 1.0997 1.1235 0.9496 1.4350 1.3107 0.1026 1.4979 1.3480 1.4304 0.9485 1.2120 0.9467 0.9662 1.0235 1.2092 0.9425 1.0062 0.9893 1.6462 0.9674 0.9688 0.9840 0.9925 0.9967 1.3999 1.3801 0.9782 0.9796 0.9759 0.9859 0.9780 0.9849 0.9780 0 21 1 2 1 3 1 10 1 14 4 23 5 25 5 28 6 26 6 29 7 8 7 14 7 17 8 15 9 17 9 21 10 23 10 47 11 23 11 24 11 39 12 24 12 25 12 47 13 24 13 26 14 21 15 16 15 19 16 18 16 30 16 31 17 20 18 22 18 32 18 33 19 20 19 34 20 35 22 36 22 37 22 38 25 27 26 27 27 40 28 41 28 42 28 43 29 44 29 45 29 46 -0.027139261 -2238.495372795608 14.81885 -14.02954 0.78930 21.12910 -20.14979 0.97931 -9.08732 10.13614 1.04883 1.63771 4.16272