Orca 4.2.1 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 Cl O O N N N 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 H H 1 2 2 3 3 3 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 5 5 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/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 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 192 Dim 1122 ENuc 2395.8686347480 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 7.919e-06 Time for diagonalization 0.399 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.348 sec Total time needed 0.754 sec 17 8 8 7 7 7 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 1 1 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/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 8 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1513.49218442 2395.86863475 -3909.36081917 -6828.28907384 2918.92825467 -3021.69262675 1508.20044233 2.00350865 96.000353937487 96.000353937487 192.000707874974 -124.309468979087 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.1816 -524.0607 -523.0696 -394.3669 -393.9492 -392.0892 -283.9432 -282.7223 -281.7553 -281.4436 -281.4072 -281.2844 -280.6806 -280.1789 -280.1681 -280.0894 -280.0833 -280.0111 -279.9998 -279.9228 -279.8895 -279.8682 -279.8572 -279.7053 -279.6227 -260.4816 -199.3168 -199.0854 -199.0786 -33.1454 -32.6048 -31.1684 -29.1438 -27.6789 -27.4190 -26.3783 -26.1388 -25.1228 -24.2890 -23.9315 -23.8280 -23.3521 -22.6113 -22.1741 -21.8378 -21.5899 -20.3187 -20.0514 -19.8849 -19.5355 -19.1161 -18.9497 -18.6226 -17.7091 -17.1214 -16.7830 -16.3721 -16.2157 -15.9771 -15.7548 -15.5934 -15.4510 -15.3079 -15.1399 -14.9902 -14.8959 -14.6834 -14.5353 -14.4225 -14.2792 -14.0781 -14.0245 -13.8176 -13.7578 -13.6752 -13.4321 -13.3438 -13.1461 -13.0153 -12.7972 -12.7774 -12.4970 -12.3143 -11.8642 -11.8352 -11.7540 -11.5946 -11.0982 -10.9846 -10.3609 -10.2587 -10.1438 -9.7727 -9.6715 -9.0216 -8.8771 1.3625 1.4444 1.7383 2.4274 2.7056 2.8912 3.1777 3.2518 3.3598 3.5397 3.6878 3.9969 4.1050 4.2475 4.3223 4.4641 4.4948 4.5920 4.6979 4.8645 4.9526 5.0590 5.1149 5.2158 5.3182 5.5109 5.5541 5.5778 5.7176 5.8690 5.9587 6.0356 6.1722 6.2921 6.3339 6.4863 6.5693 6.8032 6.9567 7.0662 7.2421 7.4264 7.4443 7.6652 7.6734 7.8725 7.9234 8.1172 8.1831 8.2611 8.4562 8.5167 8.5283 8.6330 8.6609 8.9192 8.9537 9.1514 9.1562 9.3216 9.4105 9.6984 9.7749 9.8928 10.0177 10.0569 10.1164 10.1186 10.3029 10.4081 10.5131 10.6366 10.7817 10.8198 11.1545 11.2140 11.2810 11.4189 11.4592 11.5456 11.7298 11.7696 11.8535 11.9596 12.0958 12.1386 12.2048 12.2657 12.4172 12.4654 12.7354 12.8218 12.9638 13.0003 13.0555 13.1828 13.2536 13.3251 13.4289 13.5107 13.5982 13.6990 13.7926 13.8083 13.9158 14.0287 14.0552 14.1850 14.2271 14.3581 14.3891 14.4941 14.6410 14.7864 14.9664 15.1195 15.1273 15.1731 15.3197 15.3910 15.5041 15.5566 15.7095 15.8419 15.9169 16.0472 16.1020 16.1914 16.2774 16.4433 16.5584 16.5741 16.6725 16.8389 16.8966 17.0494 17.1292 17.1717 17.2334 17.4243 17.5437 17.6374 17.7919 17.9142 18.1254 18.2115 18.3013 18.4061 18.5617 18.6646 18.7122 18.9246 19.3057 19.3526 19.5786 19.6469 19.8321 20.1569 20.2512 20.3271 20.4151 20.5712 20.7597 20.9348 21.1327 21.2369 21.3324 21.4429 21.5740 21.6954 21.9241 21.9746 22.0657 22.1338 22.3157 22.3865 22.5532 22.6825 22.7648 23.1266 23.3106 23.4052 23.4800 23.6248 23.7145 23.8418 24.0696 24.1832 24.3273 24.4345 24.6421 24.7279 24.8877 25.2239 25.4847 25.5575 25.7015 25.8492 25.8706 26.0213 26.1465 26.2675 26.3486 26.4803 26.6833 26.8630 26.8907 27.3853 27.5081 27.9018 28.0298 28.0898 28.1558 28.3100 28.4386 28.5417 28.7211 28.7908 29.0004 29.0961 29.2033 29.3843 29.5432 29.6954 29.8348 29.9533 30.1161 30.3360 30.4839 30.5966 30.7040 30.8636 30.9299 30.9885 31.1369 31.3030 31.4521 31.5854 31.8050 31.8538 32.0074 32.2501 32.3936 32.4768 32.6046 32.8788 33.0124 33.0725 33.2231 33.4517 33.5367 33.6368 33.9479 34.1006 34.1686 34.2174 34.4263 34.5861 34.6168 34.7287 34.9088 35.1817 35.2594 35.4626 35.6375 35.8252 36.0588 36.1989 36.2540 36.4195 36.4352 36.6642 36.8591 36.9518 37.1971 37.3244 37.4304 37.5766 37.7298 37.7485 37.9597 38.1066 38.2528 38.3255 38.4838 38.5341 38.8092 38.8139 38.9757 39.0018 39.1335 39.2971 39.3067 39.4097 39.6012 39.7241 39.8169 40.0395 40.1443 40.2129 40.3705 40.5393 40.7617 41.0401 41.1053 41.3415 41.4992 41.6297 41.9119 42.0030 42.0728 42.1183 42.4016 42.5873 42.6962 42.7470 42.9154 42.9718 43.0979 43.2752 43.3595 43.4371 43.5426 43.6902 43.8081 43.9212 44.1363 44.2249 44.3294 44.5048 44.6041 44.7259 44.9414 45.1021 45.1413 45.2083 45.4621 45.6205 45.7567 45.7912 45.9323 45.9957 46.5359 46.6148 46.6902 46.8659 46.9200 46.9610 47.1986 47.3619 47.4794 47.5474 47.7342 47.9221 47.9947 48.0284 48.3328 48.4806 48.6582 48.8563 48.9544 49.0975 49.2552 49.3549 49.5662 49.7629 50.0069 50.2215 50.6274 50.7298 50.8265 51.0167 51.1912 51.3042 51.4897 51.7517 52.0194 52.0841 52.2528 52.3345 52.5489 52.8209 52.9212 53.1720 53.6495 53.7672 54.0722 54.3655 54.6930 54.8886 54.9465 55.2573 55.4958 55.6432 55.7782 56.1176 56.3196 56.5703 56.7416 57.1088 57.1559 57.3067 57.9574 58.0476 58.1297 58.3578 58.4263 58.6836 58.7476 58.9579 59.2682 59.5757 59.6915 59.7433 60.0558 60.2734 60.4739 60.7102 61.1430 61.2008 61.3711 61.7688 61.8784 61.9803 62.3681 62.7126 62.9911 63.0464 63.3461 63.4424 63.8818 64.0902 64.1734 64.2382 64.4210 64.6331 64.8028 64.9378 65.2129 65.4076 65.4723 65.6065 65.9274 66.0795 66.3412 66.6156 66.9307 67.0815 67.2711 67.3542 68.0048 68.0309 68.1411 68.4066 68.7739 68.8863 69.0923 69.7972 70.2002 70.3242 70.6911 70.8446 71.2794 71.4675 72.0257 72.1620 72.4784 72.7341 72.9723 73.3893 73.7168 73.7478 73.8265 74.0128 74.4065 74.4573 74.7938 74.8253 75.0361 75.3315 75.5420 75.5981 75.8947 76.2185 76.3118 76.6617 76.8644 76.9159 77.1208 77.2088 77.4542 77.6251 77.6789 77.8612 77.9866 78.1721 78.3518 78.3710 78.7163 78.7658 79.0886 79.2471 79.2672 79.3687 79.5153 79.5530 79.6863 79.7546 79.9412 80.3838 80.3982 80.4651 80.6046 80.7973 80.9058 81.0019 81.2264 81.4312 81.5123 81.6143 81.7885 81.9472 82.0313 82.1592 82.3556 82.4949 82.5582 82.6340 82.8063 82.9123 83.0059 83.2152 83.4219 83.5959 83.7030 83.9013 83.9584 84.1069 84.1613 84.3916 84.4352 84.7563 84.9254 85.0010 85.0349 85.1216 85.1874 85.4769 85.6074 85.8648 85.9475 86.2958 86.4706 86.5477 86.7326 86.8601 86.9927 87.0983 87.2545 87.3901 87.4063 87.7017 87.9978 88.0137 88.0861 88.2400 88.3423 88.5504 88.7088 88.8268 88.9536 89.2682 89.2970 89.3856 89.5351 89.6728 89.7386 89.8972 90.0381 90.1731 90.2307 90.4148 90.4336 90.6254 90.6820 90.7958 90.9291 91.0740 91.1639 91.2752 91.5011 91.5487 91.6662 91.8144 91.9615 92.0593 92.2922 92.3149 92.3875 92.5451 92.6071 92.7234 93.0328 93.1640 93.2455 93.4021 93.5107 93.5802 93.7145 93.7840 94.0065 94.2439 94.5049 94.5935 94.7890 94.8069 94.9792 95.0949 95.1768 95.3314 95.4799 95.6900 95.7801 95.9706 96.1525 96.2571 96.4892 96.6521 96.7217 96.8741 97.0159 97.2074 97.4929 97.6802 97.8697 98.0134 98.0503 98.1528 98.4558 98.5368 98.5731 98.8291 98.8893 98.9997 99.1139 99.1541 99.2514 99.3820 99.4763 99.7799 99.8760 99.9026 100.2730 100.3829 100.5695 100.6256 100.9338 101.0718 101.2670 101.4752 101.8101 102.1278 102.3767 102.4039 102.5956 102.7277 102.9464 103.0985 103.2981 103.3686 103.4516 103.7127 103.9158 104.0402 104.1809 104.3064 104.4622 104.6086 104.7299 104.8639 104.9680 105.1727 105.3220 105.4794 105.6526 105.7259 105.9266 105.9879 106.2419 106.4056 106.6482 106.6895 106.7911 106.9096 107.2905 107.4245 107.5102 107.7016 107.9096 108.2851 108.4170 108.5835 108.6394 108.8402 108.9435 109.0957 109.1392 109.2935 109.4983 109.5825 109.7498 109.8716 110.0210 110.3843 110.7494 110.9256 110.9738 111.1095 111.1491 111.4998 111.6136 111.8001 111.9792 112.2578 112.4168 112.5465 112.6871 112.7586 113.0542 113.1255 113.2369 113.4850 113.7108 113.7558 114.0486 114.0824 114.2078 114.3775 114.4396 114.5630 114.6023 114.8564 114.9440 115.0127 115.0988 115.3760 115.4184 115.6850 115.9943 116.0094 116.1201 116.3203 116.3785 116.5485 116.7457 116.9114 116.9518 117.2614 117.3781 117.5179 117.6224 117.7906 117.8004 118.0344 118.1759 118.3008 118.4637 118.7192 118.8657 118.9208 119.2040 119.3020 119.5184 119.6359 119.7631 119.9410 120.2614 120.3145 120.5217 120.6722 121.0788 121.1939 121.4139 121.6093 121.6909 121.9339 122.2026 122.2982 122.6240 122.7819 122.8235 123.1265 123.3257 123.4425 123.6350 123.8100 124.0288 124.5322 124.6561 124.7919 125.0839 125.4117 125.9592 126.1366 126.4724 126.6233 126.7663 127.1593 127.2451 127.5389 127.6193 127.9103 128.0720 128.2343 128.6166 128.7019 128.8147 129.2033 129.4181 129.7927 129.9743 130.2208 130.2483 130.6843 130.7580 131.0439 131.1861 131.3047 131.4555 131.7480 131.8525 132.2346 132.2826 132.4099 132.5606 132.8047 132.9409 133.0091 133.2115 133.3561 133.3744 133.6684 133.9977 134.2622 134.5538 134.7115 134.7898 134.9280 135.2568 135.4119 135.6141 135.7080 136.0003 136.4897 136.6154 136.9622 137.3658 137.5772 137.9491 138.1043 138.3222 138.5215 138.8252 138.9368 139.1927 139.4048 139.5939 139.8582 139.9054 139.9475 140.2662 140.5514 141.1937 141.3152 141.4251 141.5847 141.8919 142.3185 142.4155 142.8859 143.3059 143.3414 143.6830 143.9906 144.1016 144.3417 144.3713 144.9249 145.0691 145.1845 145.4078 145.6641 145.6968 145.7890 146.0398 146.3115 146.4070 146.6897 146.9788 147.2134 147.3392 147.5541 147.8339 147.9497 148.1260 148.2970 148.3411 148.7376 148.9820 149.1810 149.4360 149.6555 150.0910 150.3122 150.4712 150.7442 150.8663 151.1788 151.3975 151.6321 151.7843 151.8898 152.2409 152.4443 152.6968 153.0464 153.3557 153.5981 153.7852 154.0501 154.2872 154.4262 154.6928 154.7898 154.9685 155.2544 155.6792 155.9272 156.0408 156.2445 156.4729 156.7772 156.8259 157.1861 157.4675 157.7332 157.8544 158.1540 158.3503 158.5778 158.7171 159.2850 159.5003 159.8819 160.1646 160.2548 160.6598 160.8795 161.3784 161.5467 161.9737 162.4336 162.6051 162.9831 163.1186 164.2030 164.9755 166.4243 166.9637 168.0036 168.6874 170.4284 170.6963 171.2013 171.7732 172.8463 175.0647 176.7805 177.5108 178.6370 178.7753 180.1152 184.4694 184.9927 188.5127 189.6454 191.2337 193.2651 196.2865 197.1792 198.8224 202.5282 205.7754 221.6985 223.0431 223.5623 227.3394 229.7135 294.9668 297.4427 312.6787 616.2786 626.0894 626.9065 627.5620 630.7031 633.9903 635.1045 636.9512 639.6135 640.8144 643.1194 643.7162 645.2367 646.5714 647.8799 648.0471 649.2922 651.7733 655.6262 712.6201 883.6636 902.9843 909.6604 1203.0866 1216.4683 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl O O N N N 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 H H -0.084570 -0.331707 -0.360576 -0.092661 -0.011374 -0.292093 0.355953 0.118193 0.030206 -0.255587 -0.299382 -0.334867 -0.327238 -0.124185 0.271416 -0.104575 0.069260 -0.155120 0.047348 -0.193030 -0.208635 -0.090616 -0.123700 -0.120562 0.075965 0.094154 0.070569 0.093311 0.096462 0.090041 0.106355 0.103824 0.096211 0.102242 0.116560 0.117374 0.103064 0.109957 0.097735 0.067013 0.083548 0.095344 0.159771 0.131621 0.113862 0.121199 0.129353 0.120178 0.122391 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl O O N N N 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 H H 17.0846 8.3317 8.3606 7.0927 7.0114 7.2921 5.6440 5.8818 5.9698 6.2556 6.2994 6.3349 6.3272 6.1242 5.7286 6.1046 5.9307 6.1551 5.9527 6.1930 6.2086 6.0906 6.1237 6.1206 5.9240 0.9058 0.9294 0.9067 0.9035 0.9100 0.8936 0.8962 0.9038 0.8978 0.8834 0.8826 0.8969 0.8900 0.9023 0.9330 0.9165 0.9047 0.8402 0.8684 0.8861 0.8788 0.8706 0.8798 0.8776 17.0000 8.0000 8.0000 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 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 1.0000 1.0000 -0.0846 -0.3317 -0.3606 -0.0927 -0.0114 -0.2921 0.3560 0.1182 0.0302 -0.2556 -0.2994 -0.3349 -0.3272 -0.1242 0.2714 -0.1046 0.0693 -0.1551 0.0473 -0.1930 -0.2086 -0.0906 -0.1237 -0.1206 0.0760 0.0942 0.0706 0.0933 0.0965 0.0900 0.1064 0.1038 0.0962 0.1022 0.1166 0.1174 0.1031 0.1100 0.0977 0.0670 0.0835 0.0953 0.1598 0.1316 0.1139 0.1212 0.1294 0.1202 0.1224 1.2222 2.0355 2.1338 3.0788 3.2433 3.1346 3.9773 3.9154 3.9829 3.8871 3.9458 3.9373 3.9454 3.8690 4.3075 3.8327 3.6171 3.9124 4.0504 4.0134 4.0060 4.0625 4.0065 4.0005 3.9313 0.9946 0.9871 1.0184 1.0268 1.0094 1.0117 1.0067 1.0079 1.0122 1.0037 0.9959 1.0037 1.0060 1.0086 1.0132 1.0121 1.0107 0.9938 1.0100 1.0101 1.0096 1.0108 1.0122 1.0112 1.2222 2.0355 2.1338 3.0788 3.2433 3.1346 3.9773 3.9154 3.9829 3.8871 3.9458 3.9373 3.9454 3.8690 4.3075 3.8327 3.6171 3.9124 4.0504 4.0134 4.0060 4.0625 4.0065 4.0005 3.9313 0.9946 0.9871 1.0184 1.0268 1.0094 1.0117 1.0067 1.0079 1.0122 1.0037 0.9959 1.0037 1.0060 1.0086 1.0132 1.0121 1.0107 0.9938 1.0100 1.0101 1.0096 1.0108 1.0122 1.0112 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0119 0.9579 1.0015 1.9892 0.8879 0.9071 1.2578 0.9721 1.0914 1.1821 1.7150 1.3412 0.9392 0.9417 0.9407 0.9663 0.9216 0.9780 0.9951 0.9048 0.9803 1.0299 0.9876 0.9967 0.9855 0.9904 0.9861 0.9842 0.9914 0.9924 0.9864 0.9192 1.0010 1.0033 0.8224 1.0205 1.0247 1.3665 1.3635 1.6682 0.9615 0.9762 1.4659 0.9785 1.4656 0.9783 0.9887 1.3962 0.9719 1.3917 0.9720 0 24 1 6 1 8 2 14 3 6 3 7 3 14 4 14 4 17 4 18 5 18 5 21 6 9 6 10 7 8 7 11 7 12 8 25 8 26 9 13 9 27 9 28 10 29 10 30 10 31 11 32 11 33 11 34 12 35 12 36 12 37 13 15 13 38 13 39 15 16 15 40 15 41 16 19 16 20 17 21 17 42 18 43 19 22 19 44 20 23 20 45 21 46 22 24 22 47 23 24 23 48 -0.028737743 -1513.520922161787 33.93093 -32.31358 1.61735 0.73863 0.28468 1.02331 3.19865 -3.73584 -0.53719 1.98785 5.05271