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 2408.9718466758 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 7.172e-06 Time for diagonalization 0.360 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.293 sec Total time needed 0.660 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1513.49252608 2408.97184668 -3922.46437275 -6854.40344755 2931.93907480 -3021.68285911 1508.19033304 2.00351560 95.999960333048 95.999960333048 191.999920666095 -124.309940622079 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 -2765.1719 -524.1874 -523.0568 -394.3939 -393.8893 -392.1491 -283.9195 -282.9531 -281.5291 -281.4208 -281.4109 -281.3735 -280.6188 -280.2443 -280.1596 -280.0772 -280.0669 -280.0227 -279.9990 -279.9951 -279.9881 -279.9240 -279.8229 -279.7345 -279.5767 -260.4719 -199.3069 -199.0755 -199.0694 -33.2080 -32.6758 -31.1926 -29.0643 -27.6694 -27.4892 -26.4060 -26.1083 -25.1532 -24.3043 -23.9265 -23.8075 -23.4012 -22.4062 -22.3045 -21.7663 -21.6634 -20.4949 -20.2749 -19.7108 -19.4955 -19.1864 -18.8920 -18.6170 -17.8016 -17.1813 -16.7903 -16.3648 -16.0200 -15.8981 -15.7916 -15.6721 -15.4090 -15.3642 -15.1923 -14.9637 -14.9154 -14.6382 -14.5349 -14.4686 -14.2044 -14.1666 -14.0444 -14.0046 -13.9211 -13.6070 -13.4708 -13.4267 -13.1548 -12.9177 -12.8184 -12.6641 -12.4512 -12.1370 -12.0350 -11.9421 -11.7430 -11.5767 -11.1000 -11.0842 -10.4144 -10.3518 -10.0975 -9.8489 -9.6594 -9.0673 -8.8668 1.3519 1.4779 1.6680 2.5639 2.7112 2.9286 3.1301 3.2121 3.3877 3.5787 3.6350 3.9909 4.0095 4.2132 4.2534 4.3760 4.5483 4.6418 4.7146 4.8695 5.0040 5.1448 5.1731 5.2604 5.3269 5.4411 5.5177 5.6965 5.7534 5.9238 6.0550 6.1841 6.2916 6.4221 6.4912 6.6464 6.6620 6.7591 6.8146 6.9540 7.0239 7.3090 7.4495 7.5852 7.7234 7.7659 7.8837 7.9865 8.1561 8.2635 8.4542 8.5700 8.6473 8.7696 8.8306 8.9203 9.0049 9.0239 9.1439 9.3414 9.3985 9.4797 9.7485 9.8803 9.9671 10.0663 10.1927 10.3106 10.4139 10.5612 10.6417 10.8517 10.9033 11.0476 11.1192 11.2257 11.3479 11.4445 11.4922 11.5676 11.6699 11.7436 11.9535 12.0018 12.0630 12.1505 12.4096 12.4309 12.4989 12.5475 12.6802 12.8064 12.9302 12.9862 13.0176 13.1802 13.2079 13.2753 13.4615 13.5360 13.6192 13.6758 13.8356 13.9407 13.9894 14.1334 14.1818 14.2670 14.3094 14.4078 14.5022 14.6270 14.7102 14.7805 14.9101 15.0419 15.1429 15.2489 15.4102 15.4860 15.5471 15.5529 15.6825 15.7690 15.8649 16.0413 16.1763 16.2707 16.3496 16.4281 16.5509 16.5905 16.7230 16.7818 17.0369 17.1762 17.2187 17.3201 17.5348 17.6564 17.7132 17.8575 17.9202 18.0154 18.2338 18.3151 18.3712 18.5174 18.8056 18.9145 18.9670 19.1858 19.2756 19.4115 19.7068 19.8234 19.9561 20.1322 20.2466 20.4390 20.4592 20.6305 20.6742 21.0205 21.1187 21.3008 21.4160 21.6667 21.8088 21.9886 22.1592 22.2027 22.3517 22.4914 22.6195 22.7094 22.7571 22.9471 23.1277 23.1999 23.3707 23.4535 23.6811 23.7471 23.9647 24.0601 24.1439 24.2358 24.5152 24.6168 24.6753 24.9540 25.2661 25.3226 25.3915 25.6333 25.6873 25.7799 26.0088 26.1786 26.3539 26.6299 26.7912 26.8299 26.9673 27.0822 27.3777 27.4027 27.5992 27.7443 27.8984 28.0586 28.1398 28.4860 28.5630 28.6570 28.7490 28.8336 28.9983 29.0762 29.2532 29.4020 29.5511 29.6383 29.7055 29.9207 30.0642 30.2608 30.4677 30.5572 30.5655 30.9037 30.9553 31.0429 31.3380 31.4610 31.6280 31.8476 31.9111 31.9355 32.0757 32.2167 32.2659 32.5428 32.7151 32.8216 32.8963 33.1338 33.1370 33.4261 33.6900 33.7608 33.9286 34.0053 34.2653 34.4174 34.5862 34.7239 34.7974 34.8578 34.9839 35.3156 35.4434 35.4985 35.8655 35.9601 36.0735 36.1620 36.3059 36.3981 36.5917 36.8910 37.1280 37.1809 37.3407 37.4871 37.6008 37.6112 37.6937 37.7267 37.8416 38.0229 38.1335 38.2179 38.3112 38.7151 38.7591 38.8153 38.9687 39.1265 39.2844 39.2910 39.4242 39.5170 39.7758 39.8297 39.9942 40.1979 40.4226 40.5224 40.5744 40.8021 41.0884 41.1671 41.4177 41.5283 41.5958 41.6917 41.8174 42.0189 42.2036 42.2926 42.3564 42.5246 42.6669 42.7792 42.8858 42.9685 43.3187 43.3782 43.5390 43.6574 43.7740 43.8751 43.9080 44.0764 44.1719 44.2460 44.3252 44.4101 44.6605 44.7214 44.8487 45.0689 45.1185 45.2174 45.3865 45.6603 45.7568 45.7868 45.9195 46.1523 46.2962 46.5880 46.7706 46.7983 47.0276 47.3496 47.3642 47.4666 47.6741 47.8129 48.0577 48.2213 48.3226 48.4711 48.5249 48.7777 48.9189 49.1658 49.3137 49.5025 49.6805 49.8478 49.9189 50.0935 50.2725 50.4996 50.9864 51.1001 51.2508 51.3653 51.4060 51.5921 51.7748 51.9085 52.0537 52.1550 52.3992 52.5596 52.7507 52.9797 53.0754 53.5606 53.7715 53.9887 54.0479 54.3909 54.5957 54.8705 55.1183 55.4243 55.5952 55.7522 55.8553 56.0951 56.2879 56.5534 56.8718 57.1779 57.4786 57.5210 57.8141 57.9621 58.1829 58.3233 58.5247 58.7413 58.9375 59.2349 59.5326 59.6478 59.7966 60.0765 60.1620 60.3670 60.6296 60.8629 61.1026 61.3452 61.5071 61.6642 61.9697 62.2963 62.5834 62.7870 63.0051 63.0972 63.3391 63.5878 63.7982 63.9393 64.4093 64.4876 64.6233 64.6990 64.9908 65.3890 65.4473 65.5081 65.8524 66.0697 66.2270 66.5215 66.7693 66.9883 67.1491 67.4133 67.5338 67.8373 68.0811 68.2286 68.2680 68.5429 68.8964 69.0356 69.1827 69.4053 70.1211 70.2493 70.5242 70.7344 71.7214 71.9031 72.3540 72.5686 72.6458 72.8091 73.1188 73.5265 73.6128 73.8642 73.9820 74.0301 74.2907 74.3121 74.7420 75.0303 75.1503 75.4937 75.5194 76.0034 76.2494 76.3958 76.5901 76.7094 76.8891 77.2279 77.2679 77.3241 77.4041 77.5351 77.9855 78.0342 78.1469 78.3615 78.4946 78.5763 78.7554 79.1001 79.1606 79.2797 79.4581 79.4850 79.5737 79.6847 79.9060 79.9800 80.0987 80.4266 80.5106 80.5638 80.8357 80.9004 80.9343 81.1358 81.3292 81.4777 81.6537 81.7231 81.7663 81.9929 82.1652 82.2456 82.4807 82.5446 82.6238 82.8140 82.9828 83.1173 83.1804 83.3306 83.5889 83.7348 83.8806 83.9967 84.1608 84.2965 84.4694 84.5910 84.7744 84.9116 84.9625 85.0977 85.1337 85.3196 85.4942 85.5833 85.7310 85.8341 85.8431 86.0579 86.2532 86.4328 86.5293 86.7441 86.8705 86.9861 87.0550 87.3277 87.7116 87.8348 87.8758 88.0267 88.2501 88.3092 88.4321 88.5861 88.7337 88.8127 88.9671 89.0871 89.1821 89.3167 89.5063 89.7221 89.7720 89.9129 89.9803 90.1140 90.2402 90.3313 90.4996 90.5689 90.6718 90.7867 90.9459 91.0191 91.3358 91.4412 91.6464 91.7126 91.8307 91.9990 92.0797 92.1882 92.2304 92.4227 92.6488 92.7962 92.9622 93.0201 93.1612 93.2466 93.3027 93.4324 93.6234 93.6258 93.7541 93.9476 93.9711 94.0668 94.2747 94.3480 94.5777 94.8844 95.0604 95.1574 95.2301 95.4515 95.6765 95.7601 95.8586 96.0586 96.1789 96.3107 96.5589 96.7025 96.9076 96.9266 97.0980 97.3007 97.4528 97.5316 97.7386 97.7874 97.9118 98.0887 98.1810 98.3792 98.5056 98.6381 98.8556 98.9950 99.1967 99.3077 99.4400 99.4793 99.5692 99.7140 99.9776 100.0653 100.2934 100.4812 100.5789 100.6810 100.9034 100.9936 101.3373 101.5681 101.8273 101.9237 102.1514 102.3646 102.5502 102.8714 103.0290 103.1381 103.1762 103.4081 103.6398 103.7212 103.8146 104.1201 104.2728 104.3010 104.4161 104.7436 104.8719 105.0082 105.0307 105.1249 105.4695 105.5556 105.6733 105.8092 105.9840 106.0706 106.3023 106.6060 106.6639 106.7655 106.8909 107.0447 107.3983 107.6241 107.7255 107.9827 108.1113 108.4644 108.5024 108.6354 108.7789 108.9214 109.0119 109.0763 109.2074 109.5643 109.6900 109.7441 110.0159 110.1699 110.4045 110.6514 110.9056 110.9827 111.3751 111.6097 111.6939 111.7289 111.8692 112.1057 112.1462 112.3052 112.5624 112.6469 112.8055 112.9270 113.2024 113.2607 113.3327 113.4976 113.7100 113.8017 114.2981 114.3945 114.4910 114.5572 114.7155 114.8092 114.8704 114.9345 115.1177 115.2739 115.3689 115.7264 115.8159 116.0150 116.1848 116.2504 116.4479 116.4885 116.6464 116.7934 117.0139 117.0606 117.1139 117.1629 117.4591 117.5979 117.7032 117.8111 117.9627 118.2525 118.2943 118.4977 118.7370 118.7488 118.9768 119.0467 119.1356 119.4213 119.5975 119.7590 119.8242 120.0700 120.3087 120.4576 120.5344 120.7515 120.9820 121.2409 121.4174 121.5506 121.7487 122.0697 122.1707 122.3791 122.5668 122.6550 123.0460 123.1907 123.2621 123.6408 123.7486 123.9392 124.1414 124.3991 124.5851 124.8289 125.2908 125.9084 126.0266 126.1517 126.4589 126.6937 126.8591 127.1142 127.3844 127.8416 127.8993 128.0367 128.2061 128.3690 128.9473 129.4814 129.5099 129.7977 129.8782 130.0715 130.3766 130.4755 130.8035 130.8798 130.9166 131.2945 131.3734 131.6020 131.6978 131.8454 131.8584 131.9191 132.0980 132.2778 132.3717 132.5743 132.7206 133.0730 133.2555 133.3785 133.7426 133.8481 134.2158 134.3722 134.7216 134.7999 135.0684 135.1819 135.3915 135.6445 135.7844 135.9156 136.1002 136.4726 136.9805 137.1653 137.6246 137.6742 138.0333 138.2923 138.3769 138.5321 139.0357 139.2689 139.6453 139.8187 140.0771 140.1447 140.3031 140.4671 140.7010 140.8607 141.3093 141.6050 141.8719 142.2041 142.4061 142.5663 142.9091 143.1069 143.4037 143.5453 143.8941 144.0522 144.3198 144.4169 144.6477 144.9657 145.2158 145.2929 145.4654 145.7337 145.7616 145.9851 146.2944 146.4807 146.7618 146.8114 147.0542 147.2193 147.6662 147.7949 147.9160 148.0821 148.1753 148.3349 148.4787 148.8928 149.1199 149.2053 149.3735 149.7115 150.0098 150.1688 150.4930 150.6935 150.8544 151.0162 151.2863 151.5495 151.7683 151.8989 152.2873 152.6779 152.9695 153.1899 153.2626 153.5184 153.7733 153.8866 154.3776 154.7315 154.9215 155.2007 155.4341 155.4683 155.8251 156.1752 156.2994 156.5834 157.0883 157.1384 157.3028 157.5036 157.6711 157.7204 158.0519 158.1637 158.5781 158.8006 159.0762 159.2985 159.6373 160.0117 160.1790 160.4326 160.8482 161.1881 161.7041 161.7502 161.9342 162.2812 162.3928 162.7785 163.4036 164.2734 164.8229 166.4407 167.6647 167.9203 169.2241 169.9644 170.4429 171.2612 172.0507 173.3854 175.8387 176.7846 177.7221 178.2445 178.4702 179.3924 183.9008 184.8528 188.7386 189.9495 191.8777 194.1712 195.4616 197.0011 198.9581 203.6043 205.6913 221.7047 223.0629 223.5644 227.4611 229.7300 294.9557 297.5187 312.6595 614.9044 626.2482 626.4901 627.3239 630.7742 633.8761 635.4221 637.3304 640.0911 641.4567 643.7103 644.8140 645.4585 647.2889 647.6067 647.7322 650.4374 651.3647 655.6866 712.6824 884.5088 903.1556 909.0357 1202.3618 1216.3765 -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 -0.085187 -0.327520 -0.354420 -0.064423 -0.005045 -0.292568 0.242676 0.099750 0.070516 -0.191340 -0.335901 -0.305700 -0.345927 -0.110016 0.270331 -0.120201 0.064852 -0.133232 0.001839 -0.186904 -0.169822 -0.080436 -0.142519 -0.151852 0.101157 0.066303 0.094370 0.103318 0.100125 0.096802 0.118234 0.114749 0.122118 0.086110 0.099182 0.100244 0.096506 0.126295 0.111136 0.047657 0.086307 0.090060 0.149100 0.149961 0.111872 0.112171 0.131292 0.119780 0.118197 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 17.0852 8.3275 8.3544 7.0644 7.0050 7.2926 5.7573 5.9003 5.9295 6.1913 6.3359 6.3057 6.3459 6.1100 5.7297 6.1202 5.9351 6.1332 5.9982 6.1869 6.1698 6.0804 6.1425 6.1519 5.8988 0.9337 0.9056 0.8967 0.8999 0.9032 0.8818 0.8853 0.8779 0.9139 0.9008 0.8998 0.9035 0.8737 0.8889 0.9523 0.9137 0.9099 0.8509 0.8500 0.8881 0.8878 0.8687 0.8802 0.8818 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 -0.0852 -0.3275 -0.3544 -0.0644 -0.0050 -0.2926 0.2427 0.0997 0.0705 -0.1913 -0.3359 -0.3057 -0.3459 -0.1100 0.2703 -0.1202 0.0649 -0.1332 0.0018 -0.1869 -0.1698 -0.0804 -0.1425 -0.1519 0.1012 0.0663 0.0944 0.1033 0.1001 0.0968 0.1182 0.1147 0.1221 0.0861 0.0992 0.1002 0.0965 0.1263 0.1111 0.0477 0.0863 0.0901 0.1491 0.1500 0.1119 0.1122 0.1313 0.1198 0.1182 1.2213 2.0175 2.1418 3.0746 3.2383 3.1233 4.0778 3.9970 3.9250 3.7635 3.9389 3.9108 3.9117 3.8784 4.2860 3.8319 3.6733 3.9039 4.0566 4.0444 3.9716 4.0252 4.0252 4.0784 3.9098 1.0018 0.9951 1.0219 1.0038 1.0063 0.9982 1.0140 1.0144 1.0081 1.0024 1.0010 1.0076 1.0201 1.0170 1.0075 1.0030 1.0025 1.0048 0.9935 1.0102 1.0083 1.0084 1.0130 1.0148 1.2213 2.0175 2.1418 3.0746 3.2383 3.1233 4.0778 3.9970 3.9250 3.7635 3.9389 3.9108 3.9117 3.8784 4.2860 3.8319 3.6733 3.9039 4.0566 4.0444 3.9716 4.0252 4.0252 4.0784 3.9098 1.0018 0.9951 1.0219 1.0038 1.0063 0.9982 1.0140 1.0144 1.0081 1.0024 1.0010 1.0076 1.0201 1.0170 1.0075 1.0030 1.0025 1.0048 0.9935 1.0102 1.0083 1.0084 1.0130 1.0148 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9980 1.0229 0.9755 2.0011 0.9228 0.9174 1.2522 0.9667 1.0997 1.1653 1.7183 1.3267 0.8973 0.9634 0.9359 0.9546 0.9593 0.9987 0.9759 0.9010 0.9774 1.0440 0.9884 0.9909 0.9898 0.9874 0.9820 0.9866 0.9740 0.9930 0.9931 0.9138 0.9818 1.0339 0.9115 1.0105 0.9847 1.3859 1.3533 1.6554 0.9713 0.9738 1.4837 0.9790 1.4754 0.9733 0.9855 1.3835 0.9738 1.4173 0.9684 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 -0.029503990 -1513.522030066112 33.53846 -32.28410 1.25435 -1.95220 3.04918 1.09698 9.00634 -8.61744 0.38890 1.71114 4.34938