----------------------------------------------- Restrained ESP Fit 2.3 Amber 4.1 ----------------------------------------------- RESP-A1A project. RESP input generated by R.E.D. ----------------------------------------------- inopt = 0 ioutopt = 1 nmol = 52 iqopt = 1 ihfree = 1 irstrnt = 1 iunits = 0 qwt = 0.00050000 %RESP-I-MULT_MOL, multiple-molecule run of 52 molecules Reading input for molecule 1 weight: 1.000 Dimethylphosphate_(g,g) Total charge (ich): -1 Number of centers: 13 1 6 0 2 1 0 3 1 0 4 1 0 5 8 0 6 15 0 7 8 0 8 8 7 9 8 0 10 6 0 11 1 0 12 1 0 13 1 0 Reading input for molecule 2 weight: 1.000 Dimethylphosphate_(g,g) Total charge (ich): -1 Number of centers: 13 14 6 0 15 1 0 16 1 0 17 1 0 18 8 0 19 15 0 20 8 0 21 8 7 22 8 0 23 6 0 24 1 0 25 1 0 26 1 0 Reading input for molecule 3 weight: 1.000 Dimethylphosphate_(g,g) Total charge (ich): -1 Number of centers: 13 27 6 0 28 1 0 29 1 0 30 1 0 31 8 0 32 15 0 33 8 0 34 8 7 35 8 0 36 6 0 37 1 0 38 1 0 39 1 0 Reading input for molecule 4 weight: 1.000 Dimethylphosphate_(g,g) Total charge (ich): -1 Number of centers: 13 40 6 0 41 1 0 42 1 0 43 1 0 44 8 0 45 15 0 46 8 0 47 8 7 48 8 0 49 6 0 50 1 0 51 1 0 52 1 0 Reading input for molecule 5 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyadenosine Total charge (ich): 0 Number of centers: 31 53 8 0 54 1 0 55 8 0 56 1 0 57 6 0 58 1 0 59 6 0 60 1 0 61 1 0 62 6 0 63 1 0 64 6 0 65 1 0 66 6 0 67 1 0 68 1 0 69 8 0 70 7 0 71 1 0 72 1 19 73 6 0 74 6 0 75 7 0 76 6 0 77 1 0 78 7 0 79 6 0 80 7 0 81 6 0 82 1 0 83 7 0 Reading input for molecule 6 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyadenosine Total charge (ich): 0 Number of centers: 31 84 8 0 85 1 0 86 8 0 87 1 0 88 6 0 89 1 0 90 6 0 91 1 0 92 1 0 93 6 0 94 1 0 95 6 0 96 1 0 97 6 0 98 1 0 99 1 0 100 8 0 101 7 0 102 1 0 103 1 19 104 6 0 105 6 0 106 7 0 107 6 0 108 1 0 109 7 0 110 6 0 111 7 0 112 6 0 113 1 0 114 7 0 Reading input for molecule 7 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyadenosine Total charge (ich): 0 Number of centers: 31 115 8 0 116 1 0 117 8 0 118 1 0 119 6 0 120 1 0 121 6 0 122 1 0 123 1 0 124 6 0 125 1 0 126 6 0 127 1 0 128 6 0 129 1 0 130 1 0 131 8 0 132 7 0 133 1 0 134 1 19 135 6 0 136 6 0 137 7 0 138 6 0 139 1 0 140 7 0 141 6 0 142 7 0 143 6 0 144 1 0 145 7 0 Reading input for molecule 8 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyadenosine Total charge (ich): 0 Number of centers: 31 146 8 0 147 1 0 148 8 0 149 1 0 150 6 0 151 1 0 152 6 0 153 1 0 154 1 0 155 6 0 156 1 0 157 6 0 158 1 0 159 6 0 160 1 0 161 1 0 162 8 0 163 7 0 164 1 0 165 1 19 166 6 0 167 6 0 168 7 0 169 6 0 170 1 0 171 7 0 172 6 0 173 7 0 174 6 0 175 1 0 176 7 0 Reading input for molecule 9 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyadenosine Total charge (ich): 0 Number of centers: 31 177 8 0 178 1 0 179 8 0 180 1 0 181 6 0 182 1 0 183 6 0 184 1 0 185 1 0 186 6 0 187 1 0 188 6 0 189 1 0 190 6 0 191 1 0 192 1 0 193 8 0 194 7 0 195 1 0 196 1 19 197 6 0 198 6 0 199 7 0 200 6 0 201 1 0 202 7 0 203 6 0 204 7 0 205 6 0 206 1 0 207 7 0 Reading input for molecule 10 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyadenosine Total charge (ich): 0 Number of centers: 31 208 8 0 209 1 0 210 8 0 211 1 0 212 6 0 213 1 0 214 6 0 215 1 0 216 1 0 217 6 0 218 1 0 219 6 0 220 1 0 221 6 0 222 1 0 223 1 0 224 8 0 225 7 0 226 1 0 227 1 19 228 6 0 229 6 0 230 7 0 231 6 0 232 1 0 233 7 0 234 6 0 235 7 0 236 6 0 237 1 0 238 7 0 Reading input for molecule 11 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyadenosine Total charge (ich): 0 Number of centers: 31 239 8 0 240 1 0 241 8 0 242 1 0 243 6 0 244 1 0 245 6 0 246 1 0 247 1 0 248 6 0 249 1 0 250 6 0 251 1 0 252 6 0 253 1 0 254 1 0 255 8 0 256 7 0 257 1 0 258 1 19 259 6 0 260 6 0 261 7 0 262 6 0 263 1 0 264 7 0 265 6 0 266 7 0 267 6 0 268 1 0 269 7 0 Reading input for molecule 12 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyadenosine Total charge (ich): 0 Number of centers: 31 270 8 0 271 1 0 272 8 0 273 1 0 274 6 0 275 1 0 276 6 0 277 1 0 278 1 0 279 6 0 280 1 0 281 6 0 282 1 0 283 6 0 284 1 0 285 1 0 286 8 0 287 7 0 288 1 0 289 1 19 290 6 0 291 6 0 292 7 0 293 6 0 294 1 0 295 7 0 296 6 0 297 7 0 298 6 0 299 1 0 300 7 0 Reading input for molecule 13 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyadenosine Total charge (ich): 0 Number of centers: 31 301 8 0 302 1 0 303 8 0 304 1 0 305 6 0 306 1 0 307 6 0 308 1 0 309 1 0 310 6 0 311 1 0 312 6 0 313 1 0 314 6 0 315 1 0 316 1 0 317 8 0 318 7 0 319 1 0 320 1 19 321 6 0 322 6 0 323 7 0 324 6 0 325 1 0 326 7 0 327 6 0 328 7 0 329 6 0 330 1 0 331 7 0 Reading input for molecule 14 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyadenosine Total charge (ich): 0 Number of centers: 31 332 8 0 333 1 0 334 8 0 335 1 0 336 6 0 337 1 0 338 6 0 339 1 0 340 1 0 341 6 0 342 1 0 343 6 0 344 1 0 345 6 0 346 1 0 347 1 0 348 8 0 349 7 0 350 1 0 351 1 19 352 6 0 353 6 0 354 7 0 355 6 0 356 1 0 357 7 0 358 6 0 359 7 0 360 6 0 361 1 0 362 7 0 Reading input for molecule 15 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyadenosine Total charge (ich): 0 Number of centers: 31 363 8 0 364 1 0 365 8 0 366 1 0 367 6 0 368 1 0 369 6 0 370 1 0 371 1 0 372 6 0 373 1 0 374 6 0 375 1 0 376 6 0 377 1 0 378 1 0 379 8 0 380 7 0 381 1 0 382 1 19 383 6 0 384 6 0 385 7 0 386 6 0 387 1 0 388 7 0 389 6 0 390 7 0 391 6 0 392 1 0 393 7 0 Reading input for molecule 16 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyadenosine Total charge (ich): 0 Number of centers: 31 394 8 0 395 1 0 396 8 0 397 1 0 398 6 0 399 1 0 400 6 0 401 1 0 402 1 0 403 6 0 404 1 0 405 6 0 406 1 0 407 6 0 408 1 0 409 1 0 410 8 0 411 7 0 412 1 0 413 1 19 414 6 0 415 6 0 416 7 0 417 6 0 418 1 0 419 7 0 420 6 0 421 7 0 422 6 0 423 1 0 424 7 0 Reading input for molecule 17 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 425 8 0 426 1 0 427 8 0 428 1 0 429 6 0 430 1 0 431 6 0 432 1 0 433 1 0 434 6 0 435 1 0 436 6 0 437 1 0 438 6 0 439 1 0 440 1 0 441 8 0 442 7 0 443 1 0 444 1 19 445 6 0 446 7 0 447 6 0 448 8 0 449 7 0 450 6 0 451 1 0 452 6 0 453 1 0 Reading input for molecule 18 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 454 8 0 455 1 0 456 8 0 457 1 0 458 6 0 459 1 0 460 6 0 461 1 0 462 1 0 463 6 0 464 1 0 465 6 0 466 1 0 467 6 0 468 1 0 469 1 0 470 8 0 471 7 0 472 1 0 473 1 19 474 6 0 475 7 0 476 6 0 477 8 0 478 7 0 479 6 0 480 1 0 481 6 0 482 1 0 Reading input for molecule 19 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 483 8 0 484 1 0 485 8 0 486 1 0 487 6 0 488 1 0 489 6 0 490 1 0 491 1 0 492 6 0 493 1 0 494 6 0 495 1 0 496 6 0 497 1 0 498 1 0 499 8 0 500 7 0 501 1 0 502 1 19 503 6 0 504 7 0 505 6 0 506 8 0 507 7 0 508 6 0 509 1 0 510 6 0 511 1 0 Reading input for molecule 20 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 512 8 0 513 1 0 514 8 0 515 1 0 516 6 0 517 1 0 518 6 0 519 1 0 520 1 0 521 6 0 522 1 0 523 6 0 524 1 0 525 6 0 526 1 0 527 1 0 528 8 0 529 7 0 530 1 0 531 1 19 532 6 0 533 7 0 534 6 0 535 8 0 536 7 0 537 6 0 538 1 0 539 6 0 540 1 0 Reading input for molecule 21 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 541 8 0 542 1 0 543 8 0 544 1 0 545 6 0 546 1 0 547 6 0 548 1 0 549 1 0 550 6 0 551 1 0 552 6 0 553 1 0 554 6 0 555 1 0 556 1 0 557 8 0 558 7 0 559 1 0 560 1 19 561 6 0 562 7 0 563 6 0 564 8 0 565 7 0 566 6 0 567 1 0 568 6 0 569 1 0 Reading input for molecule 22 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 570 8 0 571 1 0 572 8 0 573 1 0 574 6 0 575 1 0 576 6 0 577 1 0 578 1 0 579 6 0 580 1 0 581 6 0 582 1 0 583 6 0 584 1 0 585 1 0 586 8 0 587 7 0 588 1 0 589 1 19 590 6 0 591 7 0 592 6 0 593 8 0 594 7 0 595 6 0 596 1 0 597 6 0 598 1 0 Reading input for molecule 23 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 599 8 0 600 1 0 601 8 0 602 1 0 603 6 0 604 1 0 605 6 0 606 1 0 607 1 0 608 6 0 609 1 0 610 6 0 611 1 0 612 6 0 613 1 0 614 1 0 615 8 0 616 7 0 617 1 0 618 1 19 619 6 0 620 7 0 621 6 0 622 8 0 623 7 0 624 6 0 625 1 0 626 6 0 627 1 0 Reading input for molecule 24 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 628 8 0 629 1 0 630 8 0 631 1 0 632 6 0 633 1 0 634 6 0 635 1 0 636 1 0 637 6 0 638 1 0 639 6 0 640 1 0 641 6 0 642 1 0 643 1 0 644 8 0 645 7 0 646 1 0 647 1 19 648 6 0 649 7 0 650 6 0 651 8 0 652 7 0 653 6 0 654 1 0 655 6 0 656 1 0 Reading input for molecule 25 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 657 8 0 658 1 0 659 8 0 660 1 0 661 6 0 662 1 0 663 6 0 664 1 0 665 1 0 666 6 0 667 1 0 668 6 0 669 1 0 670 6 0 671 1 0 672 1 0 673 8 0 674 7 0 675 1 0 676 1 19 677 6 0 678 7 0 679 6 0 680 8 0 681 7 0 682 6 0 683 1 0 684 6 0 685 1 0 Reading input for molecule 26 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 686 8 0 687 1 0 688 8 0 689 1 0 690 6 0 691 1 0 692 6 0 693 1 0 694 1 0 695 6 0 696 1 0 697 6 0 698 1 0 699 6 0 700 1 0 701 1 0 702 8 0 703 7 0 704 1 0 705 1 19 706 6 0 707 7 0 708 6 0 709 8 0 710 7 0 711 6 0 712 1 0 713 6 0 714 1 0 Reading input for molecule 27 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 715 8 0 716 1 0 717 8 0 718 1 0 719 6 0 720 1 0 721 6 0 722 1 0 723 1 0 724 6 0 725 1 0 726 6 0 727 1 0 728 6 0 729 1 0 730 1 0 731 8 0 732 7 0 733 1 0 734 1 19 735 6 0 736 7 0 737 6 0 738 8 0 739 7 0 740 6 0 741 1 0 742 6 0 743 1 0 Reading input for molecule 28 weight: 1.000 (C2'endo_&_C3'endo)_Deoxycytidine Total charge (ich): 0 Number of centers: 29 744 8 0 745 1 0 746 8 0 747 1 0 748 6 0 749 1 0 750 6 0 751 1 0 752 1 0 753 6 0 754 1 0 755 6 0 756 1 0 757 6 0 758 1 0 759 1 0 760 8 0 761 7 0 762 1 0 763 1 19 764 6 0 765 7 0 766 6 0 767 8 0 768 7 0 769 6 0 770 1 0 771 6 0 772 1 0 Reading input for molecule 29 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyguanosine Total charge (ich): 0 Number of centers: 32 773 8 0 774 1 0 775 8 0 776 1 0 777 6 0 778 1 0 779 6 0 780 1 0 781 1 0 782 6 0 783 1 0 784 6 0 785 1 0 786 6 0 787 1 0 788 1 0 789 8 0 790 7 0 791 1 0 792 1 19 793 8 0 794 6 0 795 6 0 796 7 0 797 6 0 798 1 0 799 7 0 800 6 0 801 7 0 802 6 0 803 7 0 804 1 0 Reading input for molecule 30 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyguanosine Total charge (ich): 0 Number of centers: 32 805 8 0 806 1 0 807 8 0 808 1 0 809 6 0 810 1 0 811 6 0 812 1 0 813 1 0 814 6 0 815 1 0 816 6 0 817 1 0 818 6 0 819 1 0 820 1 0 821 8 0 822 7 0 823 1 0 824 1 19 825 8 0 826 6 0 827 6 0 828 7 0 829 6 0 830 1 0 831 7 0 832 6 0 833 7 0 834 6 0 835 7 0 836 1 0 Reading input for molecule 31 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyguanosine Total charge (ich): 0 Number of centers: 32 837 8 0 838 1 0 839 8 0 840 1 0 841 6 0 842 1 0 843 6 0 844 1 0 845 1 0 846 6 0 847 1 0 848 6 0 849 1 0 850 6 0 851 1 0 852 1 0 853 8 0 854 7 0 855 1 0 856 1 19 857 8 0 858 6 0 859 6 0 860 7 0 861 6 0 862 1 0 863 7 0 864 6 0 865 7 0 866 6 0 867 7 0 868 1 0 Reading input for molecule 32 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyguanosine Total charge (ich): 0 Number of centers: 32 869 8 0 870 1 0 871 8 0 872 1 0 873 6 0 874 1 0 875 6 0 876 1 0 877 1 0 878 6 0 879 1 0 880 6 0 881 1 0 882 6 0 883 1 0 884 1 0 885 8 0 886 7 0 887 1 0 888 1 19 889 8 0 890 6 0 891 6 0 892 7 0 893 6 0 894 1 0 895 7 0 896 6 0 897 7 0 898 6 0 899 7 0 900 1 0 Reading input for molecule 33 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyguanosine Total charge (ich): 0 Number of centers: 32 901 8 0 902 1 0 903 8 0 904 1 0 905 6 0 906 1 0 907 6 0 908 1 0 909 1 0 910 6 0 911 1 0 912 6 0 913 1 0 914 6 0 915 1 0 916 1 0 917 8 0 918 7 0 919 1 0 920 1 19 921 8 0 922 6 0 923 6 0 924 7 0 925 6 0 926 1 0 927 7 0 928 6 0 929 7 0 930 6 0 931 7 0 932 1 0 Reading input for molecule 34 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyguanosine Total charge (ich): 0 Number of centers: 32 933 8 0 934 1 0 935 8 0 936 1 0 937 6 0 938 1 0 939 6 0 940 1 0 941 1 0 942 6 0 943 1 0 944 6 0 945 1 0 946 6 0 947 1 0 948 1 0 949 8 0 950 7 0 951 1 0 952 1 19 953 8 0 954 6 0 955 6 0 956 7 0 957 6 0 958 1 0 959 7 0 960 6 0 961 7 0 962 6 0 963 7 0 964 1 0 Reading input for molecule 35 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyguanosine Total charge (ich): 0 Number of centers: 32 965 8 0 966 1 0 967 8 0 968 1 0 969 6 0 970 1 0 971 6 0 972 1 0 973 1 0 974 6 0 975 1 0 976 6 0 977 1 0 978 6 0 979 1 0 980 1 0 981 8 0 982 7 0 983 1 0 984 1 19 985 8 0 986 6 0 987 6 0 988 7 0 989 6 0 990 1 0 991 7 0 992 6 0 993 7 0 994 6 0 995 7 0 996 1 0 Reading input for molecule 36 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyguanosine Total charge (ich): 0 Number of centers: 32 997 8 0 998 1 0 999 8 0 1000 1 0 1001 6 0 1002 1 0 1003 6 0 1004 1 0 1005 1 0 1006 6 0 1007 1 0 1008 6 0 1009 1 0 1010 6 0 1011 1 0 1012 1 0 1013 8 0 1014 7 0 1015 1 0 1016 1 19 1017 8 0 1018 6 0 1019 6 0 1020 7 0 1021 6 0 1022 1 0 1023 7 0 1024 6 0 1025 7 0 1026 6 0 1027 7 0 1028 1 0 Reading input for molecule 37 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyguanosine Total charge (ich): 0 Number of centers: 32 1029 8 0 1030 1 0 1031 8 0 1032 1 0 1033 6 0 1034 1 0 1035 6 0 1036 1 0 1037 1 0 1038 6 0 1039 1 0 1040 6 0 1041 1 0 1042 6 0 1043 1 0 1044 1 0 1045 8 0 1046 7 0 1047 1 0 1048 1 19 1049 8 0 1050 6 0 1051 6 0 1052 7 0 1053 6 0 1054 1 0 1055 7 0 1056 6 0 1057 7 0 1058 6 0 1059 7 0 1060 1 0 Reading input for molecule 38 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyguanosine Total charge (ich): 0 Number of centers: 32 1061 8 0 1062 1 0 1063 8 0 1064 1 0 1065 6 0 1066 1 0 1067 6 0 1068 1 0 1069 1 0 1070 6 0 1071 1 0 1072 6 0 1073 1 0 1074 6 0 1075 1 0 1076 1 0 1077 8 0 1078 7 0 1079 1 0 1080 1 19 1081 8 0 1082 6 0 1083 6 0 1084 7 0 1085 6 0 1086 1 0 1087 7 0 1088 6 0 1089 7 0 1090 6 0 1091 7 0 1092 1 0 Reading input for molecule 39 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyguanosine Total charge (ich): 0 Number of centers: 32 1093 8 0 1094 1 0 1095 8 0 1096 1 0 1097 6 0 1098 1 0 1099 6 0 1100 1 0 1101 1 0 1102 6 0 1103 1 0 1104 6 0 1105 1 0 1106 6 0 1107 1 0 1108 1 0 1109 8 0 1110 7 0 1111 1 0 1112 1 19 1113 8 0 1114 6 0 1115 6 0 1116 7 0 1117 6 0 1118 1 0 1119 7 0 1120 6 0 1121 7 0 1122 6 0 1123 7 0 1124 1 0 Reading input for molecule 40 weight: 1.000 (C2'endo_&_C3'endo)_Deoxyguanosine Total charge (ich): 0 Number of centers: 32 1125 8 0 1126 1 0 1127 8 0 1128 1 0 1129 6 0 1130 1 0 1131 6 0 1132 1 0 1133 1 0 1134 6 0 1135 1 0 1136 6 0 1137 1 0 1138 6 0 1139 1 0 1140 1 0 1141 8 0 1142 7 0 1143 1 0 1144 1 19 1145 8 0 1146 6 0 1147 6 0 1148 7 0 1149 6 0 1150 1 0 1151 7 0 1152 6 0 1153 7 0 1154 6 0 1155 7 0 1156 1 0 Reading input for molecule 41 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 1157 8 0 1158 1 0 1159 8 0 1160 1 0 1161 6 0 1162 1 0 1163 6 0 1164 1 0 1165 1 0 1166 6 0 1167 1 0 1168 6 0 1169 1 0 1170 6 0 1171 1 0 1172 1 0 1173 8 0 1174 8 0 1175 6 0 1176 7 0 1177 1 0 1178 6 0 1179 8 0 1180 7 0 1181 6 0 1182 1 0 1183 6 0 1184 6 0 1185 1 0 1186 1 0 1187 1 0 Reading input for molecule 42 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 1188 8 0 1189 1 0 1190 8 0 1191 1 0 1192 6 0 1193 1 0 1194 6 0 1195 1 0 1196 1 0 1197 6 0 1198 1 0 1199 6 0 1200 1 0 1201 6 0 1202 1 0 1203 1 0 1204 8 0 1205 8 0 1206 6 0 1207 7 0 1208 1 0 1209 6 0 1210 8 0 1211 7 0 1212 6 0 1213 1 0 1214 6 0 1215 6 0 1216 1 0 1217 1 0 1218 1 0 Reading input for molecule 43 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 1219 8 0 1220 1 0 1221 8 0 1222 1 0 1223 6 0 1224 1 0 1225 6 0 1226 1 0 1227 1 0 1228 6 0 1229 1 0 1230 6 0 1231 1 0 1232 6 0 1233 1 0 1234 1 0 1235 8 0 1236 8 0 1237 6 0 1238 7 0 1239 1 0 1240 6 0 1241 8 0 1242 7 0 1243 6 0 1244 1 0 1245 6 0 1246 6 0 1247 1 0 1248 1 0 1249 1 0 Reading input for molecule 44 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 1250 8 0 1251 1 0 1252 8 0 1253 1 0 1254 6 0 1255 1 0 1256 6 0 1257 1 0 1258 1 0 1259 6 0 1260 1 0 1261 6 0 1262 1 0 1263 6 0 1264 1 0 1265 1 0 1266 8 0 1267 8 0 1268 6 0 1269 7 0 1270 1 0 1271 6 0 1272 8 0 1273 7 0 1274 6 0 1275 1 0 1276 6 0 1277 6 0 1278 1 0 1279 1 0 1280 1 0 Reading input for molecule 45 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 1281 8 0 1282 1 0 1283 8 0 1284 1 0 1285 6 0 1286 1 0 1287 6 0 1288 1 0 1289 1 0 1290 6 0 1291 1 0 1292 6 0 1293 1 0 1294 6 0 1295 1 0 1296 1 0 1297 8 0 1298 8 0 1299 6 0 1300 7 0 1301 1 0 1302 6 0 1303 8 0 1304 7 0 1305 6 0 1306 1 0 1307 6 0 1308 6 0 1309 1 0 1310 1 0 1311 1 0 Reading input for molecule 46 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 1312 8 0 1313 1 0 1314 8 0 1315 1 0 1316 6 0 1317 1 0 1318 6 0 1319 1 0 1320 1 0 1321 6 0 1322 1 0 1323 6 0 1324 1 0 1325 6 0 1326 1 0 1327 1 0 1328 8 0 1329 8 0 1330 6 0 1331 7 0 1332 1 0 1333 6 0 1334 8 0 1335 7 0 1336 6 0 1337 1 0 1338 6 0 1339 6 0 1340 1 0 1341 1 0 1342 1 0 Reading input for molecule 47 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 1343 8 0 1344 1 0 1345 8 0 1346 1 0 1347 6 0 1348 1 0 1349 6 0 1350 1 0 1351 1 0 1352 6 0 1353 1 0 1354 6 0 1355 1 0 1356 6 0 1357 1 0 1358 1 0 1359 8 0 1360 8 0 1361 6 0 1362 7 0 1363 1 0 1364 6 0 1365 8 0 1366 7 0 1367 6 0 1368 1 0 1369 6 0 1370 6 0 1371 1 0 1372 1 0 1373 1 0 Reading input for molecule 48 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 1374 8 0 1375 1 0 1376 8 0 1377 1 0 1378 6 0 1379 1 0 1380 6 0 1381 1 0 1382 1 0 1383 6 0 1384 1 0 1385 6 0 1386 1 0 1387 6 0 1388 1 0 1389 1 0 1390 8 0 1391 8 0 1392 6 0 1393 7 0 1394 1 0 1395 6 0 1396 8 0 1397 7 0 1398 6 0 1399 1 0 1400 6 0 1401 6 0 1402 1 0 1403 1 0 1404 1 0 Reading input for molecule 49 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 1405 8 0 1406 1 0 1407 8 0 1408 1 0 1409 6 0 1410 1 0 1411 6 0 1412 1 0 1413 1 0 1414 6 0 1415 1 0 1416 6 0 1417 1 0 1418 6 0 1419 1 0 1420 1 0 1421 8 0 1422 8 0 1423 6 0 1424 7 0 1425 1 0 1426 6 0 1427 8 0 1428 7 0 1429 6 0 1430 1 0 1431 6 0 1432 6 0 1433 1 0 1434 1 0 1435 1 0 Reading input for molecule 50 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 1436 8 0 1437 1 0 1438 8 0 1439 1 0 1440 6 0 1441 1 0 1442 6 0 1443 1 0 1444 1 0 1445 6 0 1446 1 0 1447 6 0 1448 1 0 1449 6 0 1450 1 0 1451 1 0 1452 8 0 1453 8 0 1454 6 0 1455 7 0 1456 1 0 1457 6 0 1458 8 0 1459 7 0 1460 6 0 1461 1 0 1462 6 0 1463 6 0 1464 1 0 1465 1 0 1466 1 0 Reading input for molecule 51 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 1467 8 0 1468 1 0 1469 8 0 1470 1 0 1471 6 0 1472 1 0 1473 6 0 1474 1 0 1475 1 0 1476 6 0 1477 1 0 1478 6 0 1479 1 0 1480 6 0 1481 1 0 1482 1 0 1483 8 0 1484 8 0 1485 6 0 1486 7 0 1487 1 0 1488 6 0 1489 8 0 1490 7 0 1491 6 0 1492 1 0 1493 6 0 1494 6 0 1495 1 0 1496 1 0 1497 1 0 Reading input for molecule 52 weight: 1.000 (C2'endo_&_C3'endo)_Deoxythymidine Total charge (ich): 0 Number of centers: 31 1498 8 0 1499 1 0 1500 8 0 1501 1 0 1502 6 0 1503 1 0 1504 6 0 1505 1 0 1506 1 0 1507 6 0 1508 1 0 1509 6 0 1510 1 0 1511 6 0 1512 1 0 1513 1 0 1514 8 0 1515 8 0 1516 6 0 1517 7 0 1518 1 0 1519 6 0 1520 8 0 1521 7 0 1522 6 0 1523 1 0 1524 6 0 1525 6 0 1526 1 0 1527 1 0 1528 1 0 1 10 1 11 1 12 1 13 5 1 5 2 1 1 1 2 1 3 1 4 5 3 5 4 Iqopt =1: all q0 values will be set to 0 -------------------------------- reading mult_mol constraint info -------------------------------- 1 1 2 1 3 1 4 1 1 2 2 2 3 2 4 2 1 3 2 3 3 3 4 3 1 4 2 4 3 4 4 4 1 5 2 5 3 5 4 5 1 6 2 6 3 6 4 6 1 7 2 7 3 7 4 7 1 9 2 9 3 9 4 9 1 10 2 10 3 10 4 10 1 11 2 11 3 11 4 11 1 12 2 12 3 12 4 12 1 13 2 13 3 13 4 13 5 1 6 1 7 1 8 1 9 1 10 1 11 1 12 1 13 1 14 1 15 1 16 1 5 2 6 2 7 2 8 2 9 2 10 2 11 2 12 2 13 2 14 2 15 2 16 2 5 3 6 3 7 3 8 3 9 3 10 3 11 3 12 3 13 3 14 3 15 3 16 3 5 4 6 4 7 4 8 4 9 4 10 4 11 4 12 4 13 4 14 4 15 4 16 4 5 5 6 5 7 5 8 5 9 5 10 5 11 5 12 5 13 5 14 5 15 5 16 5 5 6 6 6 7 6 8 6 9 6 10 6 11 6 12 6 13 6 14 6 15 6 16 6 5 7 6 7 7 7 8 7 9 7 10 7 11 7 12 7 13 7 14 7 15 7 16 7 5 8 6 8 7 8 8 8 9 8 10 8 11 8 12 8 13 8 14 8 15 8 16 8 5 9 6 9 7 9 8 9 9 9 10 9 11 9 12 9 13 9 14 9 15 9 16 9 5 10 6 10 7 10 8 10 9 10 10 10 11 10 12 10 13 10 14 10 15 10 16 10 5 11 6 11 7 11 8 11 9 11 10 11 11 11 12 11 13 11 14 11 15 11 16 11 5 12 6 12 7 12 8 12 9 12 10 12 11 12 12 12 13 12 14 12 15 12 16 12 5 13 6 13 7 13 8 13 9 13 10 13 11 13 12 13 13 13 14 13 15 13 16 13 5 14 6 14 7 14 8 14 9 14 10 14 11 14 12 14 13 14 14 14 15 14 16 14 5 15 6 15 7 15 8 15 9 15 10 15 11 15 12 15 13 15 14 15 15 15 16 15 5 16 6 16 7 16 8 16 9 16 10 16 11 16 12 16 13 16 14 16 15 16 16 16 5 17 6 17 7 17 8 17 9 17 10 17 11 17 12 17 13 17 14 17 15 17 16 17 5 18 6 18 7 18 8 18 9 18 10 18 11 18 12 18 13 18 14 18 15 18 16 18 5 19 6 19 7 19 8 19 9 19 10 19 11 19 12 19 13 19 14 19 15 19 16 19 5 21 6 21 7 21 8 21 9 21 10 21 11 21 12 21 13 21 14 21 15 21 16 21 5 22 6 22 7 22 8 22 9 22 10 22 11 22 12 22 13 22 14 22 15 22 16 22 5 23 6 23 7 23 8 23 9 23 10 23 11 23 12 23 13 23 14 23 15 23 16 23 5 24 6 24 7 24 8 24 9 24 10 24 11 24 12 24 13 24 14 24 15 24 16 24 5 25 6 25 7 25 8 25 9 25 10 25 11 25 12 25 13 25 14 25 15 25 16 25 5 26 6 26 7 26 8 26 9 26 10 26 11 26 12 26 13 26 14 26 15 26 16 26 5 27 6 27 7 27 8 27 9 27 10 27 11 27 12 27 13 27 14 27 15 27 16 27 5 28 6 28 7 28 8 28 9 28 10 28 11 28 12 28 13 28 14 28 15 28 16 28 5 29 6 29 7 29 8 29 9 29 10 29 11 29 12 29 13 29 14 29 15 29 16 29 5 30 6 30 7 30 8 30 9 30 10 30 11 30 12 30 13 30 14 30 15 30 16 30 5 31 6 31 7 31 8 31 9 31 10 31 11 31 12 31 13 31 14 31 15 31 16 31 17 1 18 1 19 1 20 1 21 1 22 1 23 1 24 1 25 1 26 1 27 1 28 1 17 2 18 2 19 2 20 2 21 2 22 2 23 2 24 2 25 2 26 2 27 2 28 2 17 3 18 3 19 3 20 3 21 3 22 3 23 3 24 3 25 3 26 3 27 3 28 3 17 4 18 4 19 4 20 4 21 4 22 4 23 4 24 4 25 4 26 4 27 4 28 4 17 5 18 5 19 5 20 5 21 5 22 5 23 5 24 5 25 5 26 5 27 5 28 5 17 6 18 6 19 6 20 6 21 6 22 6 23 6 24 6 25 6 26 6 27 6 28 6 17 7 18 7 19 7 20 7 21 7 22 7 23 7 24 7 25 7 26 7 27 7 28 7 17 8 18 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37 9 38 9 39 9 40 9 29 10 30 10 31 10 32 10 33 10 34 10 35 10 36 10 37 10 38 10 39 10 40 10 29 11 30 11 31 11 32 11 33 11 34 11 35 11 36 11 37 11 38 11 39 11 40 11 29 12 30 12 31 12 32 12 33 12 34 12 35 12 36 12 37 12 38 12 39 12 40 12 29 13 30 13 31 13 32 13 33 13 34 13 35 13 36 13 37 13 38 13 39 13 40 13 29 14 30 14 31 14 32 14 33 14 34 14 35 14 36 14 37 14 38 14 39 14 40 14 29 15 30 15 31 15 32 15 33 15 34 15 35 15 36 15 37 15 38 15 39 15 40 15 29 16 30 16 31 16 32 16 33 16 34 16 35 16 36 16 37 16 38 16 39 16 40 16 29 17 30 17 31 17 32 17 33 17 34 17 35 17 36 17 37 17 38 17 39 17 40 17 29 18 30 18 31 18 32 18 33 18 34 18 35 18 36 18 37 18 38 18 39 18 40 18 29 19 30 19 31 19 32 19 33 19 34 19 35 19 36 19 37 19 38 19 39 19 40 19 29 21 30 21 31 21 32 21 33 21 34 21 35 21 36 21 37 21 38 21 39 21 40 21 29 22 30 22 31 22 32 22 33 22 34 22 35 22 36 22 37 22 38 22 39 22 40 22 29 23 30 23 31 23 32 23 33 23 34 23 35 23 36 23 37 23 38 23 39 23 40 23 29 24 30 24 31 24 32 24 33 24 34 24 35 24 36 24 37 24 38 24 39 24 40 24 29 25 30 25 31 25 32 25 33 25 34 25 35 25 36 25 37 25 38 25 39 25 40 25 29 26 30 26 31 26 32 26 33 26 34 26 35 26 36 26 37 26 38 26 39 26 40 26 29 27 30 27 31 27 32 27 33 27 34 27 35 27 36 27 37 27 38 27 39 27 40 27 29 28 30 28 31 28 32 28 33 28 34 28 35 28 36 28 37 28 38 28 39 28 40 28 29 29 30 29 31 29 32 29 33 29 34 29 35 29 36 29 37 29 38 29 39 29 40 29 29 30 30 30 31 30 32 30 33 30 34 30 35 30 36 30 37 30 38 30 39 30 40 30 29 31 30 31 31 31 32 31 33 31 34 31 35 31 36 31 37 31 38 31 39 31 40 31 29 32 30 32 31 32 32 32 33 32 34 32 35 32 36 32 37 32 38 32 39 32 40 32 41 1 42 1 43 1 44 1 45 1 46 1 47 1 48 1 49 1 50 1 51 1 52 1 41 2 42 2 43 2 44 2 45 2 46 2 47 2 48 2 49 2 50 2 51 2 52 2 41 3 42 3 43 3 44 3 45 3 46 3 47 3 48 3 49 3 50 3 51 3 52 3 41 4 42 4 43 4 44 4 45 4 46 4 47 4 48 4 49 4 50 4 51 4 52 4 41 5 42 5 43 5 44 5 45 5 46 5 47 5 48 5 49 5 50 5 51 5 52 5 41 6 42 6 43 6 44 6 45 6 46 6 47 6 48 6 49 6 50 6 51 6 52 6 41 7 42 7 43 7 44 7 45 7 46 7 47 7 48 7 49 7 50 7 51 7 52 7 41 8 42 8 43 8 44 8 45 8 46 8 47 8 48 8 49 8 50 8 51 8 52 8 41 9 42 9 43 9 44 9 45 9 46 9 47 9 48 9 49 9 50 9 51 9 52 9 41 10 42 10 43 10 44 10 45 10 46 10 47 10 48 10 49 10 50 10 51 10 52 10 41 11 42 11 43 11 44 11 45 11 46 11 47 11 48 11 49 11 50 11 51 11 52 11 41 12 42 12 43 12 44 12 45 12 46 12 47 12 48 12 49 12 50 12 51 12 52 12 41 13 42 13 43 13 44 13 45 13 46 13 47 13 48 13 49 13 50 13 51 13 52 13 41 14 42 14 43 14 44 14 45 14 46 14 47 14 48 14 49 14 50 14 51 14 52 14 41 15 42 15 43 15 44 15 45 15 46 15 47 15 48 15 49 15 50 15 51 15 52 15 41 16 42 16 43 16 44 16 45 16 46 16 47 16 48 16 49 16 50 16 51 16 52 16 41 17 42 17 43 17 44 17 45 17 46 17 47 17 48 17 49 17 50 17 51 17 52 17 41 18 42 18 43 18 44 18 45 18 46 18 47 18 48 18 49 18 50 18 51 18 52 18 41 19 42 19 43 19 44 19 45 19 46 19 47 19 48 19 49 19 50 19 51 19 52 19 41 20 42 20 43 20 44 20 45 20 46 20 47 20 48 20 49 20 50 20 51 20 52 20 41 21 42 21 43 21 44 21 45 21 46 21 47 21 48 21 49 21 50 21 51 21 52 21 41 22 42 22 43 22 44 22 45 22 46 22 47 22 48 22 49 22 50 22 51 22 52 22 41 23 42 23 43 23 44 23 45 23 46 23 47 23 48 23 49 23 50 23 51 23 52 23 41 24 42 24 43 24 44 24 45 24 46 24 47 24 48 24 49 24 50 24 51 24 52 24 41 25 42 25 43 25 44 25 45 25 46 25 47 25 48 25 49 25 50 25 51 25 52 25 41 26 42 26 43 26 44 26 45 26 46 26 47 26 48 26 49 26 50 26 51 26 52 26 41 27 42 27 43 27 44 27 45 27 46 27 47 27 48 27 49 27 50 27 51 27 52 27 41 28 42 28 43 28 44 28 45 28 46 28 47 28 48 28 49 28 50 28 51 28 52 28 41 29 42 29 43 29 44 29 45 29 46 29 47 29 48 29 49 29 50 29 51 29 52 29 41 30 42 30 43 30 44 30 45 30 46 30 47 30 48 30 49 30 50 30 51 30 52 30 41 31 42 31 43 31 44 31 45 31 46 31 47 31 48 31 49 31 50 31 51 31 52 31 5 1 17 1 29 1 41 1 5 2 17 2 29 2 41 2 5 3 17 3 29 3 41 3 5 4 17 4 29 4 41 4 5 7 17 7 29 7 41 7 5 8 17 8 29 8 41 8 5 9 17 9 29 9 41 9 5 10 17 10 29 10 41 10 5 11 17 11 29 11 41 11 5 12 17 12 29 12 41 12 5 13 17 13 29 13 41 13 5 14 17 14 29 14 41 14 5 15 17 15 29 15 41 15 5 16 17 16 29 16 41 16 5 17 17 17 29 17 41 17 -------------------- Atom Ivary -------------------- 6 0 1 0 1 0 1 0 8 0 15 0 8 0 8 7 8 0 6 0 1 0 1 0 1 0 6 1 1 2 1 3 1 4 8 5 15 6 8 7 8 7 8 9 6 10 1 11 1 12 1 13 6 1 1 2 1 3 1 4 8 5 15 6 8 7 8 7 8 9 6 10 1 11 1 12 1 13 6 1 1 2 1 3 1 4 8 5 15 6 8 7 8 7 8 9 6 10 1 11 1 12 1 13 8 0 1 0 8 0 1 0 6 0 1 0 6 0 1 0 1 0 6 0 1 0 6 0 1 0 6 0 1 0 1 0 8 0 7 0 1 0 1 71 6 0 6 0 7 0 6 0 1 0 7 0 6 0 7 0 6 0 1 0 7 0 8 53 1 54 8 55 1 56 6 57 1 58 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 70 1 71 1 71 6 73 6 74 7 75 6 76 1 77 7 78 6 79 7 80 6 81 1 82 7 83 8 53 1 54 8 55 1 56 6 57 1 58 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 70 1 71 1 71 6 73 6 74 7 75 6 76 1 77 7 78 6 79 7 80 6 81 1 82 7 83 8 53 1 54 8 55 1 56 6 57 1 58 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 70 1 71 1 71 6 73 6 74 7 75 6 76 1 77 7 78 6 79 7 80 6 81 1 82 7 83 8 53 1 54 8 55 1 56 6 57 1 58 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 70 1 71 1 71 6 73 6 74 7 75 6 76 1 77 7 78 6 79 7 80 6 81 1 82 7 83 8 53 1 54 8 55 1 56 6 57 1 58 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 70 1 71 1 71 6 73 6 74 7 75 6 76 1 77 7 78 6 79 7 80 6 81 1 82 7 83 8 53 1 54 8 55 1 56 6 57 1 58 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 70 1 71 1 71 6 73 6 74 7 75 6 76 1 77 7 78 6 79 7 80 6 81 1 82 7 83 8 53 1 54 8 55 1 56 6 57 1 58 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 70 1 71 1 71 6 73 6 74 7 75 6 76 1 77 7 78 6 79 7 80 6 81 1 82 7 83 8 53 1 54 8 55 1 56 6 57 1 58 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 70 1 71 1 71 6 73 6 74 7 75 6 76 1 77 7 78 6 79 7 80 6 81 1 82 7 83 8 53 1 54 8 55 1 56 6 57 1 58 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 70 1 71 1 71 6 73 6 74 7 75 6 76 1 77 7 78 6 79 7 80 6 81 1 82 7 83 8 53 1 54 8 55 1 56 6 57 1 58 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 70 1 71 1 71 6 73 6 74 7 75 6 76 1 77 7 78 6 79 7 80 6 81 1 82 7 83 8 53 1 54 8 55 1 56 6 57 1 58 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 70 1 71 1 71 6 73 6 74 7 75 6 76 1 77 7 78 6 79 7 80 6 81 1 82 7 83 8 53 1 54 8 55 1 56 6 0 1 0 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 0 1 0 1 443 6 0 7 0 6 0 8 0 7 0 6 0 1 0 6 0 1 0 8 53 1 54 8 55 1 56 6 429 1 430 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 442 1 443 1 443 6 445 7 446 6 447 8 448 7 449 6 450 1 451 6 452 1 453 8 53 1 54 8 55 1 56 6 429 1 430 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 442 1 443 1 443 6 445 7 446 6 447 8 448 7 449 6 450 1 451 6 452 1 453 8 53 1 54 8 55 1 56 6 429 1 430 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 442 1 443 1 443 6 445 7 446 6 447 8 448 7 449 6 450 1 451 6 452 1 453 8 53 1 54 8 55 1 56 6 429 1 430 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 442 1 443 1 443 6 445 7 446 6 447 8 448 7 449 6 450 1 451 6 452 1 453 8 53 1 54 8 55 1 56 6 429 1 430 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 442 1 443 1 443 6 445 7 446 6 447 8 448 7 449 6 450 1 451 6 452 1 453 8 53 1 54 8 55 1 56 6 429 1 430 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 442 1 443 1 443 6 445 7 446 6 447 8 448 7 449 6 450 1 451 6 452 1 453 8 53 1 54 8 55 1 56 6 429 1 430 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 442 1 443 1 443 6 445 7 446 6 447 8 448 7 449 6 450 1 451 6 452 1 453 8 53 1 54 8 55 1 56 6 429 1 430 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 442 1 443 1 443 6 445 7 446 6 447 8 448 7 449 6 450 1 451 6 452 1 453 8 53 1 54 8 55 1 56 6 429 1 430 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 442 1 443 1 443 6 445 7 446 6 447 8 448 7 449 6 450 1 451 6 452 1 453 8 53 1 54 8 55 1 56 6 429 1 430 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 442 1 443 1 443 6 445 7 446 6 447 8 448 7 449 6 450 1 451 6 452 1 453 8 53 1 54 8 55 1 56 6 429 1 430 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 442 1 443 1 443 6 445 7 446 6 447 8 448 7 449 6 450 1 451 6 452 1 453 8 53 1 54 8 55 1 56 6 0 1 0 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 0 1 0 1 791 8 0 6 0 6 0 7 0 6 0 1 0 7 0 6 0 7 0 6 0 7 0 1 0 8 53 1 54 8 55 1 56 6 777 1 778 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 790 1 791 1 791 8 793 6 794 6 795 7 796 6 797 1 798 7 799 6 800 7 801 6 802 7 803 1 804 8 53 1 54 8 55 1 56 6 777 1 778 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 790 1 791 1 791 8 793 6 794 6 795 7 796 6 797 1 798 7 799 6 800 7 801 6 802 7 803 1 804 8 53 1 54 8 55 1 56 6 777 1 778 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 790 1 791 1 791 8 793 6 794 6 795 7 796 6 797 1 798 7 799 6 800 7 801 6 802 7 803 1 804 8 53 1 54 8 55 1 56 6 777 1 778 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 790 1 791 1 791 8 793 6 794 6 795 7 796 6 797 1 798 7 799 6 800 7 801 6 802 7 803 1 804 8 53 1 54 8 55 1 56 6 777 1 778 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 790 1 791 1 791 8 793 6 794 6 795 7 796 6 797 1 798 7 799 6 800 7 801 6 802 7 803 1 804 8 53 1 54 8 55 1 56 6 777 1 778 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 790 1 791 1 791 8 793 6 794 6 795 7 796 6 797 1 798 7 799 6 800 7 801 6 802 7 803 1 804 8 53 1 54 8 55 1 56 6 777 1 778 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 790 1 791 1 791 8 793 6 794 6 795 7 796 6 797 1 798 7 799 6 800 7 801 6 802 7 803 1 804 8 53 1 54 8 55 1 56 6 777 1 778 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 790 1 791 1 791 8 793 6 794 6 795 7 796 6 797 1 798 7 799 6 800 7 801 6 802 7 803 1 804 8 53 1 54 8 55 1 56 6 777 1 778 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 790 1 791 1 791 8 793 6 794 6 795 7 796 6 797 1 798 7 799 6 800 7 801 6 802 7 803 1 804 8 53 1 54 8 55 1 56 6 777 1 778 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 790 1 791 1 791 8 793 6 794 6 795 7 796 6 797 1 798 7 799 6 800 7 801 6 802 7 803 1 804 8 53 1 54 8 55 1 56 6 777 1 778 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 7 790 1 791 1 791 8 793 6 794 6 795 7 796 6 797 1 798 7 799 6 800 7 801 6 802 7 803 1 804 8 53 1 54 8 55 1 56 6 0 1 0 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 8 0 6 0 7 0 1 0 6 0 8 0 7 0 6 0 1 0 6 0 6 0 1 0 1 0 1 0 8 53 1 54 8 55 1 56 6 1161 1 1162 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 8 1174 6 1175 7 1176 1 1177 6 1178 8 1179 7 1180 6 1181 1 1182 6 1183 6 1184 1 1185 1 1186 1 1187 8 53 1 54 8 55 1 56 6 1161 1 1162 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 8 1174 6 1175 7 1176 1 1177 6 1178 8 1179 7 1180 6 1181 1 1182 6 1183 6 1184 1 1185 1 1186 1 1187 8 53 1 54 8 55 1 56 6 1161 1 1162 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 8 1174 6 1175 7 1176 1 1177 6 1178 8 1179 7 1180 6 1181 1 1182 6 1183 6 1184 1 1185 1 1186 1 1187 8 53 1 54 8 55 1 56 6 1161 1 1162 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 8 1174 6 1175 7 1176 1 1177 6 1178 8 1179 7 1180 6 1181 1 1182 6 1183 6 1184 1 1185 1 1186 1 1187 8 53 1 54 8 55 1 56 6 1161 1 1162 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 8 1174 6 1175 7 1176 1 1177 6 1178 8 1179 7 1180 6 1181 1 1182 6 1183 6 1184 1 1185 1 1186 1 1187 8 53 1 54 8 55 1 56 6 1161 1 1162 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 8 1174 6 1175 7 1176 1 1177 6 1178 8 1179 7 1180 6 1181 1 1182 6 1183 6 1184 1 1185 1 1186 1 1187 8 53 1 54 8 55 1 56 6 1161 1 1162 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 8 1174 6 1175 7 1176 1 1177 6 1178 8 1179 7 1180 6 1181 1 1182 6 1183 6 1184 1 1185 1 1186 1 1187 8 53 1 54 8 55 1 56 6 1161 1 1162 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 8 1174 6 1175 7 1176 1 1177 6 1178 8 1179 7 1180 6 1181 1 1182 6 1183 6 1184 1 1185 1 1186 1 1187 8 53 1 54 8 55 1 56 6 1161 1 1162 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 8 1174 6 1175 7 1176 1 1177 6 1178 8 1179 7 1180 6 1181 1 1182 6 1183 6 1184 1 1185 1 1186 1 1187 8 53 1 54 8 55 1 56 6 1161 1 1162 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 8 1174 6 1175 7 1176 1 1177 6 1178 8 1179 7 1180 6 1181 1 1182 6 1183 6 1184 1 1185 1 1186 1 1187 8 53 1 54 8 55 1 56 6 1161 1 1162 6 59 1 60 1 61 6 62 1 63 6 64 1 65 6 66 1 67 1 68 8 69 8 1174 6 1175 7 1176 1 1177 6 1178 8 1179 7 1180 6 1181 1 1182 6 1183 6 1184 1 1185 1 1186 1 1187 ---------------------------------------------------------------------------- Total number of atoms = 1528 Weight factor on initial charge restraints= 0.000500 There are 54 charge constraints Reading esp"s for molecule 1 total number of atoms = 13 total number of esp points = 756 center X Y Z 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 2 -0.1601964E+01 0.2244752E+00 0.1265317E+01 3 -0.9785065E-01 -0.1836847E+01 -0.8971435E+00 4 -0.1178766E+00 0.1439243E+01 -0.1461007E+01 5 0.2194708E+01 0.2535342E+00 0.1431879E+01 6 0.4935866E+01 0.0000000E+00 0.0000000E+00 7 0.4716312E+01 -0.1914009E+01 -0.2002096E+01 8 0.6862401E+01 -0.9811835E-02 0.2002094E+01 9 0.5010385E+01 0.2751849E+01 -0.1431879E+01 10 0.5523331E+01 0.4900781E+01 0.0000000E+00 11 0.4108349E+01 0.5189118E+01 0.1461008E+01 12 0.7358768E+01 0.4779315E+01 0.8971416E+00 13 0.5491117E+01 0.6518075E+01 -0.1265317E+01 Reading esp"s for molecule 2 total number of atoms = 13 total number of esp points = 756 center X Y Z 1 0.5523331E+01 0.4900781E+01 0.0000000E+00 2 0.5491117E+01 0.6518075E+01 -0.1265317E+01 3 0.7358768E+01 0.4779315E+01 0.8971435E+00 4 0.4108349E+01 0.5189118E+01 0.1461007E+01 5 0.5010386E+01 0.2751848E+01 -0.1431879E+01 6 0.4935866E+01 0.0000000E+00 0.0000000E+00 7 0.6862401E+01 -0.9811722E-02 0.2002096E+01 8 0.4716312E+01 -0.1914009E+01 -0.2002094E+01 9 0.2194708E+01 0.2535347E+00 0.1431879E+01 10 0.0000000E+00 0.0000000E+00 0.0000000E+00 11 -0.1178761E+00 0.1439242E+01 -0.1461008E+01 12 -0.9784975E-01 -0.1836848E+01 -0.8971416E+00 13 -0.1601964E+01 0.2244750E+00 0.1265317E+01 Reading esp"s for molecule 3 total number of atoms = 13 total number of esp points = 754 center X Y Z 1 0.2388466E+01 -0.3899188E+01 -0.3001164E+01 2 0.3328262E+01 -0.4797332E+01 -0.4591077E+01 3 0.4689386E+00 -0.3424697E+01 -0.3529105E+01 4 0.2317840E+01 -0.5238783E+01 -0.1445416E+01 5 0.3768308E+01 -0.1749478E+01 -0.2363915E+01 6 0.2778493E+01 0.0000000E+00 0.0000000E+00 7 0.0000000E+00 0.0000000E+00 0.0000000E+00 8 0.4366613E+01 0.2279888E+01 0.0000000E+00 9 0.3648269E+01 -0.1812152E+01 0.2363916E+01 10 0.6200895E+01 -0.1908647E+01 0.3001167E+01 11 0.7340467E+01 -0.2616377E+01 0.1445419E+01 12 0.6908708E+01 -0.6237320E-01 0.3529108E+01 13 0.6400700E+01 -0.3193153E+01 0.4591081E+01 Reading esp"s for molecule 4 total number of atoms = 13 total number of esp points = 754 center X Y Z 1 0.6200895E+01 -0.1908648E+01 0.3001164E+01 2 0.6400701E+01 -0.3193155E+01 0.4591077E+01 3 0.6908709E+01 -0.6237466E-01 0.3529105E+01 4 0.7340466E+01 -0.2616378E+01 0.1445416E+01 5 0.3648268E+01 -0.1812153E+01 0.2363915E+01 6 0.2778492E+01 0.0000000E+00 0.0000000E+00 7 0.4366613E+01 0.2279889E+01 0.0000000E+00 8 0.0000000E+00 0.0000000E+00 0.0000000E+00 9 0.3768307E+01 -0.1749477E+01 -0.2363916E+01 10 0.2388464E+01 -0.3899186E+01 -0.3001167E+01 11 0.2317839E+01 -0.5238782E+01 -0.1445419E+01 12 0.4689378E+00 -0.3424694E+01 -0.3529108E+01 13 0.3328260E+01 -0.4797329E+01 -0.4591081E+01 Reading esp"s for molecule 5 total number of atoms = 31 total number of esp points = 1253 center X Y Z 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 2 -0.1326190E+01 -0.1029222E+01 -0.6186145E+00 3 0.7108570E+01 0.0000000E+00 0.0000000E+00 4 0.7949823E+01 -0.9328277E+00 0.1274090E+01 5 0.3848050E+01 0.5669241E+01 0.2069739E+01 6 0.4406065E+01 0.7605641E+01 0.1755626E+01 7 0.6128425E+01 0.3910289E+01 0.2350158E+01 8 0.7709053E+01 0.4652472E+01 0.1276040E+01 9 0.6708210E+01 0.3699130E+01 0.4298807E+01 10 0.5209189E+01 0.1489027E+01 0.1080367E+01 11 0.4060981E+01 0.3800040E+00 0.2363392E+01 12 0.3558954E+01 0.2559593E+01 -0.1024180E+01 13 0.4777310E+01 0.3059605E+01 -0.2600138E+01 14 0.1504330E+01 0.8393494E+00 -0.2014852E+01 15 0.3808035E+00 0.1874303E+01 -0.3385650E+01 16 0.2403613E+01 -0.7407555E+00 -0.2969668E+01 17 0.2482295E+01 0.4779283E+01 0.0000000E+00 18 -0.1295771E+01 0.7320714E+01 0.1202996E+02 19 -0.1365076E+01 0.8483146E+01 0.1350469E+02 20 -0.2891240E+01 0.6501129E+01 0.1147020E+02 21 0.5553743E+00 0.7692587E+01 0.1032024E+02 22 0.5629825E+00 0.6503188E+01 0.7960818E+01 23 -0.1099268E+01 0.4884282E+01 0.6768963E+01 24 -0.7136713E-01 0.4450947E+01 0.4614954E+01 25 -0.8279520E+00 0.3264699E+01 0.3167567E+01 26 0.2195666E+01 0.5674186E+01 0.4272527E+01 27 0.2605135E+01 0.7012924E+01 0.6433342E+01 28 0.4548732E+01 0.8506870E+01 0.6990619E+01 29 0.4312289E+01 0.9516106E+01 0.9245493E+01 30 0.5807833E+01 0.1076071E+02 0.9830958E+01 31 0.2464214E+01 0.9208322E+01 0.1091297E+02 Reading esp"s for molecule 6 total number of atoms = 31 total number of esp points = 1275 center X Y Z 1 0.1707521E+01 0.5107613E+01 0.0000000E+00 2 0.1524651E+01 0.6776336E+01 0.6186145E+00 3 0.6651614E+01 0.0000000E+00 0.0000000E+00 4 0.7906966E+01 0.4433994E-01 -0.1274090E+01 5 0.3104511E+00 -0.1600292E+01 -0.2069739E+01 6 -0.6927751E+00 -0.3348022E+01 -0.1755626E+01 7 0.3160312E+01 -0.2015403E+01 -0.2350158E+01 8 0.3726387E+01 -0.3667304E+01 -0.1276040E+01 9 0.3715279E+01 -0.2285124E+01 -0.4298807E+01 10 0.4260685E+01 0.3290975E+00 -0.1080367E+01 11 0.4258942E+01 0.1925441E+01 -0.2363392E+01 12 0.2343710E+01 0.7702248E+00 0.1024180E+01 13 0.2831824E+01 -0.4529456E+00 0.2600138E+01 14 0.2150715E+01 0.3442952E+01 0.2014852E+01 15 0.6256593E+00 0.3530400E+01 0.3385650E+01 16 0.3911505E+01 0.3895786E+01 0.2969668E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.4453745E+01 0.9470014E+00 -0.1202996E+02 19 -0.5337172E+01 0.1883128E+00 -0.1350469E+02 20 -0.4974528E+01 0.2663400E+01 -0.1147020E+02 21 -0.3433448E+01 -0.6417161E+00 -0.1032024E+02 22 -0.2573555E+01 0.1800582E+00 -0.7960818E+01 23 -0.2566462E+01 0.2500378E+01 -0.6768963E+01 24 -0.1540188E+01 0.2063205E+01 -0.4614954E+01 25 -0.1214064E+01 0.3431872E+01 -0.3167567E+01 26 -0.8423547E+00 -0.4164686E+00 -0.4272527E+01 27 -0.1519467E+01 -0.1641786E+01 -0.6433342E+01 28 -0.1241095E+01 -0.4077346E+01 -0.6990619E+01 29 -0.2130694E+01 -0.4609394E+01 -0.9245493E+01 30 -0.1984794E+01 -0.6549602E+01 -0.9830958E+01 31 -0.3194905E+01 -0.3067457E+01 -0.1091297E+02 Reading esp"s for molecule 7 total number of atoms = 31 total number of esp points = 1285 center X Y Z 1 0.4551218E+01 0.4848220E+01 -0.2648165E+01 2 0.5241220E+01 0.6364959E+01 -0.3299444E+01 3 0.6698432E+01 -0.6333208E+00 0.1336048E+01 4 0.7538151E+01 -0.1987199E+01 0.5217607E+00 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 -0.1558801E+01 -0.4311016E+00 0.1242570E+01 7 0.2258952E+01 -0.1754618E+01 0.4371602E+00 8 0.2283734E+01 -0.2374445E+01 0.2391170E+01 9 0.2202123E+01 -0.3404642E+01 -0.7678974E+00 10 0.4506190E+01 0.0000000E+00 0.0000000E+00 11 0.4906460E+01 0.1926488E+00 -0.1999284E+01 12 0.3476669E+01 0.2485470E+01 0.1030064E+01 13 0.3726859E+01 0.2485148E+01 0.3068556E+01 14 0.4669362E+01 0.4868451E+01 0.0000000E+00 15 0.3670874E+01 0.6490316E+01 0.7649226E+00 16 0.6616438E+01 0.4936748E+01 0.6491111E+00 17 0.8674675E+00 0.2444898E+01 0.4594635E+00 18 -0.5272598E+01 -0.2461671E+01 -0.9722767E+01 19 -0.6695662E+01 -0.3453943E+01 -0.1044467E+02 20 -0.4871327E+01 -0.7957269E+00 -0.1049360E+02 21 -0.4683030E+01 -0.2852776E+01 -0.7275807E+01 22 -0.3059342E+01 -0.1254211E+01 -0.5937957E+01 23 -0.1797965E+01 0.9422576E+00 -0.6561578E+01 24 -0.6125587E+00 0.1547584E+01 -0.4533647E+01 25 0.5771296E+00 0.3161974E+01 -0.4303591E+01 26 -0.9873467E+00 -0.1105827E+00 -0.2568189E+01 27 -0.2579981E+01 -0.1921240E+01 -0.3470430E+01 28 -0.3501129E+01 -0.3923093E+01 -0.2260441E+01 29 -0.5003853E+01 -0.5261058E+01 -0.3713228E+01 30 -0.5835225E+01 -0.6909602E+01 -0.2864942E+01 31 -0.5642673E+01 -0.4852337E+01 -0.6103931E+01 Reading esp"s for molecule 8 total number of atoms = 31 total number of esp points = 1274 center X Y Z 1 0.2417706E-01 0.1174001E+00 0.2648165E+01 2 -0.1514824E+01 -0.5214077E+00 0.3299444E+01 3 0.5430716E+01 -0.2212226E+01 -0.1336048E+01 4 0.6755706E+01 -0.3096826E+01 -0.5217607E+00 5 0.5022131E+01 0.4503661E+01 0.0000000E+00 6 0.5505207E+01 0.6047147E+01 -0.1242570E+01 7 0.6700095E+01 0.2187201E+01 -0.4371602E+00 8 0.7318744E+01 0.2141671E+01 -0.2391170E+01 9 0.8351097E+01 0.2188727E+01 0.7678974E+00 10 0.4871185E+01 0.0000000E+00 0.0000000E+00 11 0.4665236E+01 -0.3935929E+00 0.1999284E+01 12 0.2421596E+01 0.1112200E+01 -0.1030064E+01 13 0.2413537E+01 0.8621397E+00 -0.3068556E+01 14 0.0000000E+00 0.0000000E+00 0.0000000E+00 15 -0.1587508E+01 0.1052256E+01 -0.7649226E+00 16 -0.1334808E+00 -0.1943695E+01 -0.6491111E+00 17 0.2549547E+01 0.3718578E+01 -0.4594635E+00 18 0.7659040E+01 0.9690840E+01 0.9722767E+01 19 0.8698424E+01 0.1107987E+02 0.1044467E+02 20 0.5980589E+01 0.9345600E+01 0.1049360E+02 21 0.8030176E+01 0.9088502E+01 0.7275807E+01 22 0.6378119E+01 0.7519273E+01 0.5937957E+01 23 0.4140630E+01 0.6332180E+01 0.6561578E+01 24 0.3495935E+01 0.5167716E+01 0.4533647E+01 25 0.1842599E+01 0.4032773E+01 0.4303591E+01 26 0.5165726E+01 0.5486749E+01 0.2568189E+01 27 0.7028716E+01 0.7017837E+01 0.3470430E+01 28 0.9060301E+01 0.7871411E+01 0.2260441E+01 29 0.1044785E+02 0.9328473E+01 0.3713228E+01 30 0.1212332E+02 0.1010416E+02 0.2864942E+01 31 0.1006076E+02 0.9980626E+01 0.6103931E+01 Reading esp"s for molecule 9 total number of atoms = 31 total number of esp points = 1259 center X Y Z 1 0.6505883E+01 0.3549963E+00 -0.3989819E+01 2 0.8052717E+01 0.2727828E+00 -0.4884977E+01 3 0.2402388E+01 -0.3997559E+01 -0.1494596E+00 4 0.1233967E+01 -0.5036929E+01 -0.1018758E+01 5 0.9951987E+00 0.2715863E+01 -0.7954133E-01 6 0.3236047E+00 0.3826070E+01 0.1494019E+01 7 0.0000000E+00 0.0000000E+00 0.0000000E+00 8 -0.3233776E+00 -0.5601124E+00 0.1945418E+01 9 -0.1747848E+01 -0.2146909E+00 -0.1037741E+01 10 0.2227974E+01 -0.1511920E+01 -0.1034457E+01 11 0.2254682E+01 -0.1468322E+01 -0.3081858E+01 12 0.4451148E+01 0.0000000E+00 0.0000000E+00 13 0.4790819E+01 -0.6042811E+00 0.1933265E+01 14 0.6910218E+01 -0.2298351E+00 -0.1436071E+01 15 0.8283908E+01 0.1046441E+01 -0.6014299E+00 16 0.7594409E+01 -0.2154125E+01 -0.1221350E+01 17 0.3622685E+01 0.2539452E+01 0.0000000E+00 18 -0.4087289E+01 0.8699168E+01 -0.8250264E+01 19 -0.5517982E+01 0.9872634E+01 -0.8577296E+01 20 -0.2493239E+01 0.8953500E+01 -0.9211979E+01 21 -0.3972617E+01 0.7587246E+01 -0.5961454E+01 22 -0.1827447E+01 0.6292647E+01 -0.5122480E+01 23 0.5268827E+00 0.5869726E+01 -0.6163016E+01 24 0.1697928E+01 0.4568463E+01 -0.4483885E+01 25 0.3591880E+01 0.3886490E+01 -0.4633543E+01 26 0.2776582E+00 0.4075065E+01 -0.2364356E+01 27 -0.2003027E+01 0.5199057E+01 -0.2769474E+01 28 -0.4000786E+01 0.5253868E+01 -0.1244367E+01 29 -0.5879930E+01 0.6532630E+01 -0.2240613E+01 30 -0.7564753E+01 0.6672919E+01 -0.1113600E+01 31 -0.5983802E+01 0.7685757E+01 -0.4465498E+01 Reading esp"s for molecule 10 total number of atoms = 31 total number of esp points = 1274 center X Y Z 1 0.2970958E+01 -0.2063513E+01 0.3989819E+01 2 0.3528867E+01 -0.3508571E+01 0.4884977E+01 3 0.5836182E+01 0.3187572E+01 0.1494596E+00 4 0.6461912E+01 0.4620736E+01 0.1018758E+01 5 -0.9826255E+00 0.2443205E+01 0.7954133E-01 6 -0.2246380E+01 0.2737352E+01 -0.1494019E+01 7 0.1290652E+01 0.4231652E+01 0.0000000E+00 8 0.1722848E+01 0.4712802E+01 -0.1945418E+01 9 0.9526613E+00 0.5959897E+01 0.1037741E+01 10 0.3419020E+01 0.2582466E+01 0.1034457E+01 11 0.3385856E+01 0.2543553E+01 0.3081858E+01 12 0.2671173E+01 0.0000000E+00 0.0000000E+00 13 0.3351005E+01 -0.1355032E+00 -0.1933265E+01 14 0.3652354E+01 -0.2266524E+01 0.1436071E+01 15 0.2865064E+01 -0.3968311E+01 0.6014299E+00 16 0.5693954E+01 -0.2320158E+01 0.1221350E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.8247211E+01 0.5419345E+01 0.8250264E+01 19 -0.9806541E+01 0.6415538E+01 0.8577296E+01 20 -0.7994608E+01 0.3825020E+01 0.9211979E+01 21 -0.7154556E+01 0.5655190E+01 0.5961454E+01 22 -0.5258473E+01 0.4017323E+01 0.5122480E+01 23 -0.4126213E+01 0.1910259E+01 0.6163016E+01 24 -0.2525918E+01 0.1200546E+01 0.4483885E+01 25 -0.1290167E+01 -0.3884974E+00 0.4633543E+01 26 -0.2497347E+01 0.2703807E+01 0.2364356E+01 27 -0.4273266E+01 0.4523420E+01 0.2769474E+01 28 -0.4944978E+01 0.6405666E+01 0.1244367E+01 29 -0.6743497E+01 0.7795538E+01 0.2240613E+01 30 -0.7399415E+01 0.9353768E+01 0.1113600E+01 31 -0.7871977E+01 0.7536645E+01 0.4465498E+01 Reading esp"s for molecule 11 total number of atoms = 31 total number of esp points = 1285 center X Y Z 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 2 -0.1626777E+01 -0.5283126E+00 -0.5255460E+00 3 0.7986543E+01 0.0000000E+00 0.0000000E+00 4 0.8936806E+01 -0.9639154E+00 0.1172225E+01 5 0.4698944E+01 0.3923745E+01 0.2440685E+01 6 0.6538708E+01 0.4805279E+01 0.2462255E+01 7 0.4852453E+01 0.1132110E+01 0.3161674E+01 8 0.6292683E+01 0.7719681E+00 0.4572686E+01 9 0.3047255E+01 0.4939509E+00 0.3878105E+01 10 0.5406287E+01 -0.1145272E+00 0.6273664E+00 11 0.4728654E+01 -0.2045571E+01 0.5336577E+00 12 0.4015604E+01 0.1613842E+01 -0.1242512E+01 13 0.5200894E+01 0.1900946E+01 -0.2885833E+01 14 0.1472195E+01 0.6334890E+00 -0.2116865E+01 15 0.5577777E+00 0.2091671E+01 -0.3233445E+01 16 0.1767874E+01 -0.1010556E+01 -0.3315642E+01 17 0.3685484E+01 0.3952164E+01 0.0000000E+00 18 -0.3051885E-01 0.1111668E+02 0.9793936E+01 19 0.2711610E+00 0.1270098E+02 0.1075834E+02 20 -0.1763630E+01 0.1079098E+02 0.9145376E+01 21 0.1950888E+01 0.1009375E+02 0.8561558E+01 22 0.1666783E+01 0.8167323E+01 0.6776859E+01 23 -0.4186059E+00 0.6938349E+01 0.5795046E+01 24 0.5152576E+00 0.5358145E+01 0.4216538E+01 25 -0.5439020E+00 0.4076389E+01 0.3067410E+01 26 0.3107429E+01 0.5428533E+01 0.4061553E+01 27 0.3860625E+01 0.7259753E+01 0.5711455E+01 28 0.6192774E+01 0.8033022E+01 0.6230452E+01 29 0.6205572E+01 0.9850577E+01 0.7919454E+01 30 0.8030116E+01 0.1058578E+02 0.8428055E+01 31 0.4260634E+01 0.1091349E+02 0.9093443E+01 Reading esp"s for molecule 12 total number of atoms = 31 total number of esp points = 1266 center X Y Z 1 -0.3969842E-01 0.5403778E+01 0.0000000E+00 2 -0.8800992E+00 0.6893491E+01 0.5255460E+00 3 0.5841122E+01 0.0000000E+00 0.0000000E+00 4 0.7193035E+01 0.6681272E-01 -0.1172225E+01 5 0.7654806E+00 -0.6647909E+00 -0.2440685E+01 6 0.1523721E+01 -0.2558704E+01 -0.2462255E+01 7 0.2767365E+01 0.1286939E+01 -0.3161674E+01 8 0.4071542E+01 0.5776517E+00 -0.4572686E+01 9 0.1869909E+01 0.2978258E+01 -0.3878105E+01 10 0.4018664E+01 0.1830159E+01 -0.6273664E+00 11 0.4826259E+01 0.3710560E+01 -0.5336577E+00 12 0.1825214E+01 0.1498440E+01 0.1242512E+01 13 0.2503734E+01 0.4850549E+00 0.2885833E+01 14 0.6157139E+00 0.3941212E+01 0.2116865E+01 15 -0.1044230E+01 0.3486197E+01 0.3233445E+01 16 0.1945813E+01 0.4951730E+01 0.3315642E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.7583833E+01 -0.2761243E+01 -0.9793936E+01 19 -0.8433648E+01 -0.4131949E+01 -0.1075834E+02 20 -0.8639624E+01 -0.1348777E+01 -0.9145376E+01 21 -0.5432712E+01 -0.3348653E+01 -0.8561558E+01 22 -0.4338473E+01 -0.1737921E+01 -0.6776859E+01 23 -0.5042495E+01 0.5780190E+00 -0.5795046E+01 24 -0.3285670E+01 0.1109727E+01 -0.4216538E+01 25 -0.3198323E+01 0.2770175E+01 -0.3067410E+01 26 -0.1424573E+01 -0.6959932E+00 -0.4061553E+01 27 -0.2108986E+01 -0.2554016E+01 -0.5711455E+01 28 -0.9149299E+00 -0.4701362E+01 -0.6230452E+01 29 -0.2135283E+01 -0.6048362E+01 -0.7919454E+01 30 -0.1289240E+01 -0.7824224E+01 -0.8428055E+01 31 -0.4286596E+01 -0.5515060E+01 -0.9093443E+01 Reading esp"s for molecule 13 total number of atoms = 31 total number of esp points = 1289 center X Y Z 1 0.3780420E+01 0.4730147E+01 -0.2601331E+01 2 0.4212233E+01 0.6281668E+01 -0.3381098E+01 3 0.5040603E+01 -0.1698728E+01 0.1966642E+01 4 0.5584696E+01 -0.3260408E+01 0.1280083E+01 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 -0.5125379E+00 -0.1387758E+01 0.1404896E+01 7 0.2247352E+01 -0.8773098E+00 -0.1586301E+01 8 0.2228274E+01 -0.2899741E+01 -0.1909301E+01 9 0.2247586E+01 0.8297462E-01 -0.3391049E+01 10 0.4482868E+01 0.0000000E+00 0.0000000E+00 11 0.6153380E+01 0.3683396E+00 -0.1127215E+01 12 0.3462843E+01 0.2413271E+01 0.1246347E+01 13 0.4055962E+01 0.2448485E+01 0.3204615E+01 14 0.4298324E+01 0.4851120E+01 0.0000000E+00 15 0.3292132E+01 0.6410886E+01 0.8740193E+00 16 0.6310878E+01 0.5112528E+01 0.3296501E+00 17 0.8017437E+00 0.2237434E+01 0.1155831E+01 18 -0.1020021E+02 0.3968514E+00 -0.4896400E+01 19 -0.1196988E+02 -0.2163843E+00 -0.4743799E+01 20 -0.9917934E+01 0.2129747E+01 -0.5565562E+01 21 -0.8467583E+01 -0.6046772E+00 -0.3319669E+01 22 -0.6055135E+01 0.4300384E+00 -0.3025684E+01 23 -0.4879953E+01 0.2531824E+01 -0.4037922E+01 24 -0.2670609E+01 0.2507827E+01 -0.3048448E+01 25 -0.1218275E+01 0.3874429E+01 -0.3377591E+01 26 -0.2262312E+01 0.5197233E+00 -0.1427009E+01 27 -0.4460457E+01 -0.8256825E+00 -0.1397226E+01 28 -0.4998983E+01 -0.2911820E+01 -0.1071713E+00 29 -0.7317462E+01 -0.3685592E+01 -0.5341792E+00 30 -0.7897583E+01 -0.5361650E+01 0.4570011E+00 31 -0.9056721E+01 -0.2674697E+01 -0.2032137E+01 Reading esp"s for molecule 14 total number of atoms = 31 total number of esp points = 1278 center X Y Z 1 0.1011978E+00 0.5221289E+00 0.2601331E+01 2 -0.1432786E+01 0.3164837E-01 0.3381098E+01 3 0.6573331E+01 -0.4927565E+00 -0.1966642E+01 4 0.8154565E+01 -0.9770910E+00 -0.1280083E+01 5 0.4684218E+01 0.4479628E+01 0.0000000E+00 6 0.6051490E+01 0.5044549E+01 -0.1404896E+01 7 0.5646324E+01 0.2267249E+01 0.1586301E+01 8 0.7666568E+01 0.2363194E+01 0.1909301E+01 9 0.4686743E+01 0.2230512E+01 0.3391049E+01 10 0.4854629E+01 0.0000000E+00 0.0000000E+00 11 0.4550058E+01 -0.1683307E+01 0.1127215E+01 12 0.2404327E+01 0.9275491E+00 -0.1246347E+01 13 0.2391685E+01 0.3335210E+00 -0.3204615E+01 14 0.0000000E+00 0.0000000E+00 0.0000000E+00 15 -0.1596888E+01 0.9461725E+00 -0.8740193E+00 16 -0.1847143E+00 -0.2021036E+01 -0.3296501E+00 17 0.2478878E+01 0.3593410E+01 -0.1155831E+01 18 0.3899904E+01 0.1465738E+02 0.4896400E+01 19 0.4445424E+01 0.1644908E+02 0.4743799E+01 20 0.2178991E+01 0.1430943E+02 0.5565562E+01 21 0.4966572E+01 0.1296408E+02 0.3319669E+01 22 0.4024311E+01 0.1051404E+02 0.3025684E+01 23 0.1968718E+01 0.9259809E+01 0.4037922E+01 24 0.2076683E+01 0.7052974E+01 0.3048448E+01 25 0.7662780E+00 0.5549740E+01 0.3377591E+01 26 0.4078871E+01 0.6720547E+01 0.1427009E+01 27 0.5339744E+01 0.8968247E+01 0.1397226E+01 28 0.7403902E+01 0.9585687E+01 0.1071713E+00 29 0.8088980E+01 0.1193190E+02 0.5341792E+00 30 0.9741775E+01 0.1257532E+02 -0.4570011E+00 31 0.7012700E+01 0.1363148E+02 0.2032137E+01 Reading esp"s for molecule 15 total number of atoms = 31 total number of esp points = 1253 center X Y Z 1 0.3867995E+01 -0.5904012E+00 -0.4417488E+01 2 0.4626837E+01 -0.8557830E+00 -0.6016064E+01 3 0.2385663E+01 -0.2173113E+01 0.3269032E+01 4 0.9612749E+00 -0.3127559E+01 0.3785168E+01 5 0.1031019E+01 0.2633509E+01 0.5815881E+00 6 0.7626676E+00 0.3126732E+01 0.2542970E+01 7 0.0000000E+00 0.0000000E+00 0.0000000E+00 8 -0.1684065E+01 -0.4318248E+00 0.1082761E+01 9 -0.4329400E+00 -0.1580462E+00 -0.1991694E+01 10 0.2239520E+01 -0.1682663E+01 0.6608667E+00 11 0.2250508E+01 -0.3434133E+01 -0.4017380E+00 12 0.4508795E+01 0.0000000E+00 0.0000000E+00 13 0.5924670E+01 -0.1926813E+00 0.1464929E+01 14 0.5730185E+01 -0.5721444E+00 -0.2524951E+01 15 0.7146374E+01 0.8624233E+00 -0.2906562E+01 16 0.6670615E+01 -0.2397038E+01 -0.2412129E+01 17 0.3606215E+01 0.2511158E+01 0.0000000E+00 18 -0.4505308E+01 0.1160157E+02 -0.3553557E+01 19 -0.5334058E+01 0.1321648E+02 -0.3067404E+01 20 -0.3584923E+01 0.1153603E+02 -0.5190316E+01 21 -0.3778573E+01 0.1003999E+02 -0.1676202E+01 22 -0.2188374E+01 0.7972009E+01 -0.2090543E+01 23 -0.9735917E+00 0.7052599E+01 -0.4212374E+01 24 0.2261310E+00 0.5108562E+01 -0.3410987E+01 25 0.1408235E+01 0.3910561E+01 -0.4530198E+01 26 -0.9607635E-01 0.4640840E+01 -0.8760813E+00 27 -0.1651841E+01 0.6504186E+01 -0.9836005E-02 28 -0.2509035E+01 0.6866345E+01 0.2322605E+01 29 -0.3967032E+01 0.8868788E+01 0.2467049E+01 30 -0.4723924E+01 0.9293134E+01 0.4304219E+01 31 -0.4639231E+01 0.1045350E+02 0.6428670E+00 Reading esp"s for molecule 16 total number of atoms = 31 total number of esp points = 1264 center X Y Z 1 0.3007295E+01 0.8027299E+00 0.4417488E+01 2 0.3513707E+01 0.1783782E+00 0.6016064E+01 3 0.3995332E+01 0.2733032E+01 -0.3269032E+01 4 0.4411733E+01 0.4396299E+01 -0.3785168E+01 5 -0.9861811E+00 0.2382027E+01 -0.5815881E+00 6 -0.1541100E+01 0.2467733E+01 -0.2542970E+01 7 0.1143372E+01 0.4243042E+01 0.0000000E+00 8 0.9801218E+00 0.5973908E+01 -0.1082761E+01 9 0.1145664E+01 0.4703922E+01 0.1991694E+01 10 0.3484358E+01 0.2704669E+01 -0.6608667E+00 11 0.5136311E+01 0.3286751E+01 0.4017380E+00 12 0.2668438E+01 0.0000000E+00 0.0000000E+00 13 0.3328672E+01 -0.1267249E+01 -0.1464929E+01 14 0.3619986E+01 -0.9558762E+00 0.2524951E+01 15 0.2748989E+01 -0.2773826E+01 0.2906562E+01 16 0.5655412E+01 -0.1223620E+01 0.2412129E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.1129828E+02 0.4558657E+01 0.3553557E+01 19 -0.1309832E+02 0.4792329E+01 0.3067404E+01 20 -0.1092529E+02 0.3714688E+01 0.5190316E+01 21 -0.9582928E+01 0.4402948E+01 0.1676202E+01 22 -0.7098960E+01 0.3605958E+01 0.2090543E+01 23 -0.5822850E+01 0.2773760E+01 0.4212374E+01 24 -0.3587599E+01 0.2302306E+01 0.3410987E+01 25 -0.2060372E+01 0.1595091E+01 0.4530198E+01 26 -0.3256429E+01 0.2763726E+01 0.8760813E+00 27 -0.5536174E+01 0.3597529E+01 0.9836005E-02 28 -0.6166926E+01 0.4281701E+01 -0.2322605E+01 29 -0.8544500E+01 0.4976451E+01 -0.2467049E+01 30 -0.9199848E+01 0.5545199E+01 -0.4304219E+01 31 -0.1026318E+02 0.5073012E+01 -0.6428670E+00 Reading esp"s for molecule 17 total number of atoms = 29 total number of esp points = 1185 center X Y Z 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 2 -0.1241964E+01 -0.1135756E+01 -0.6069652E+00 3 0.7145952E+01 0.0000000E+00 0.0000000E+00 4 0.8099317E+01 -0.7960139E+00 0.1288328E+01 5 0.3884275E+01 0.5690798E+01 0.2026985E+01 6 0.4442231E+01 0.7607639E+01 0.1642991E+01 7 0.6161289E+01 0.3929614E+01 0.2325753E+01 8 0.7742691E+01 0.4666233E+01 0.1249531E+01 9 0.6742393E+01 0.3744086E+01 0.4273149E+01 10 0.5249579E+01 0.1494217E+01 0.1081200E+01 11 0.4114569E+01 0.3866429E+00 0.2379858E+01 12 0.3582339E+01 0.2534424E+01 -0.1022134E+01 13 0.4792463E+01 0.3042419E+01 -0.2602019E+01 14 0.1545841E+01 0.7906248E+00 -0.2007489E+01 15 0.4434188E+00 0.1787700E+01 -0.3423067E+01 16 0.2462467E+01 -0.8123094E+00 -0.2905032E+01 17 0.2483995E+01 0.4742181E+01 0.0000000E+00 18 -0.1837603E+01 0.6568985E+01 0.1064377E+02 19 -0.3661628E+01 0.6127557E+01 0.1066180E+02 20 -0.1243317E+01 0.7856107E+01 0.1187995E+02 21 -0.4811198E+00 0.6327511E+01 0.8495236E+01 22 0.1683994E+01 0.7474785E+01 0.8389313E+01 23 0.3165756E+01 0.7253203E+01 0.6308181E+01 24 0.5205376E+01 0.8233079E+01 0.6084133E+01 25 0.2262564E+01 0.5783175E+01 0.4286757E+01 26 -0.8516428E-03 0.4609177E+01 0.4413122E+01 27 -0.5378323E+00 0.3528479E+01 0.2791951E+01 28 -0.1459166E+01 0.4801281E+01 0.6482996E+01 29 -0.3247117E+01 0.3858879E+01 0.6614855E+01 Reading esp"s for molecule 18 total number of atoms = 29 total number of esp points = 1182 center X Y Z 1 0.1640308E+01 0.5095871E+01 0.0000000E+00 2 0.1579553E+01 0.6777752E+01 0.6069652E+00 3 0.6649972E+01 0.0000000E+00 0.0000000E+00 4 0.7885976E+01 -0.1218120E+00 -0.1288328E+01 5 0.3051944E+00 -0.1663585E+01 -0.2026985E+01 6 -0.6705750E+00 -0.3405271E+01 -0.1642991E+01 7 0.3157416E+01 -0.2052677E+01 -0.2325753E+01 8 0.3740765E+01 -0.3696801E+01 -0.1249531E+01 9 0.3697101E+01 -0.2337006E+01 -0.4273149E+01 10 0.4254976E+01 0.3048084E+00 -0.1081200E+01 11 0.4249104E+01 0.1890663E+01 -0.2379858E+01 12 0.2344374E+01 0.7645022E+00 0.1022134E+01 13 0.2830472E+01 -0.4545820E+00 0.2602019E+01 14 0.2160214E+01 0.3439245E+01 0.2007489E+01 15 0.6763347E+00 0.3526397E+01 0.3423067E+01 16 0.3945887E+01 0.3909322E+01 0.2905032E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.4332370E+01 0.1801108E+01 -0.1064377E+02 19 -0.5296313E+01 0.3411307E+01 -0.1066180E+02 20 -0.4833610E+01 0.4749787E+00 -0.1187995E+02 21 -0.3209210E+01 0.1003067E+01 -0.8495236E+01 22 -0.2509495E+01 -0.1345199E+01 -0.8389313E+01 23 -0.1312693E+01 -0.2246523E+01 -0.6308181E+01 24 -0.5815823E+00 -0.4387944E+01 -0.6084133E+01 25 -0.8975799E+00 -0.5718837E+00 -0.4286757E+01 26 -0.1647152E+01 0.1865219E+01 -0.4413122E+01 27 -0.1252943E+01 0.3005769E+01 -0.2791951E+01 28 -0.2806494E+01 0.2770487E+01 -0.6482996E+01 29 -0.3387897E+01 0.4706168E+01 -0.6614855E+01 Reading esp"s for molecule 19 total number of atoms = 29 total number of esp points = 1192 center X Y Z 1 0.4541196E+01 0.4892669E+01 -0.2649673E+01 2 0.5348741E+01 0.6356134E+01 -0.3287611E+01 3 0.6702896E+01 -0.6219960E+00 0.1347845E+01 4 0.7461474E+01 -0.2077250E+01 0.6343130E+00 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 -0.1533075E+01 -0.4007095E+00 0.1273640E+01 7 0.2263799E+01 -0.1750812E+01 0.4309265E+00 8 0.2282785E+01 -0.2378021E+01 0.2382322E+01 9 0.2204008E+01 -0.3398714E+01 -0.7712784E+00 10 0.4513298E+01 0.0000000E+00 0.0000000E+00 11 0.4927659E+01 0.1841527E+00 -0.1998968E+01 12 0.3482499E+01 0.2489844E+01 0.1011859E+01 13 0.3707296E+01 0.2489777E+01 0.3053417E+01 14 0.4694360E+01 0.4870311E+01 0.0000000E+00 15 0.3730405E+01 0.6498208E+01 0.7963016E+00 16 0.6650180E+01 0.4901310E+01 0.6236911E+00 17 0.8832191E+00 0.2454569E+01 0.4053861E+00 18 -0.4353161E+01 -0.1078354E+01 -0.9362009E+01 19 -0.4498268E+01 0.3664986E+00 -0.1055096E+02 20 -0.5629234E+01 -0.2452768E+01 -0.9505649E+01 21 -0.3268050E+01 -0.7528068E+00 -0.7074848E+01 22 -0.3657657E+01 -0.2483399E+01 -0.5381203E+01 23 -0.2567268E+01 -0.2298937E+01 -0.3067579E+01 24 -0.2814433E+01 -0.3840293E+01 -0.1414239E+01 25 -0.1050021E+01 -0.1741617E+00 -0.2571415E+01 26 -0.6695860E+00 0.1622424E+01 -0.4344785E+01 27 0.5125591E+00 0.3171085E+01 -0.3807537E+01 28 -0.1723113E+01 0.1430159E+01 -0.6647192E+01 29 -0.1415342E+01 0.2830926E+01 -0.8077369E+01 Reading esp"s for molecule 20 total number of atoms = 29 total number of esp points = 1188 center X Y Z 1 -0.1665221E-01 0.1538891E+00 0.2649673E+01 2 -0.1509108E+01 -0.5987295E+00 0.3287611E+01 3 0.5413896E+01 -0.2211195E+01 -0.1347845E+01 4 0.6839963E+01 -0.3023314E+01 -0.6343130E+00 5 0.5041350E+01 0.4510182E+01 0.0000000E+00 6 0.5498738E+01 0.6027311E+01 -0.1273640E+01 7 0.6706851E+01 0.2182901E+01 -0.4309265E+00 8 0.7332921E+01 0.2140627E+01 -0.2382322E+01 9 0.8355836E+01 0.2181429E+01 0.7712784E+00 10 0.4873676E+01 0.0000000E+00 0.0000000E+00 11 0.4674256E+01 -0.4072345E+00 0.1998968E+01 12 0.2423846E+01 0.1122587E+01 -0.1011859E+01 13 0.2415562E+01 0.8979429E+00 -0.3053417E+01 14 0.0000000E+00 0.0000000E+00 0.0000000E+00 15 -0.1590960E+01 0.1023768E+01 -0.7963016E+00 16 -0.1036378E+00 -0.1953318E+01 -0.6236911E+00 17 0.2555662E+01 0.3718762E+01 -0.4053861E+00 18 0.6280685E+01 0.8820276E+01 0.9362009E+01 19 0.4842220E+01 0.9018961E+01 0.1055096E+02 20 0.7701557E+01 0.1004441E+02 0.9505649E+01 21 0.5915049E+01 0.7748008E+01 0.7074848E+01 22 0.7658921E+01 0.8073053E+01 0.5381203E+01 23 0.7434077E+01 0.6990270E+01 0.3067579E+01 24 0.8983552E+01 0.7180001E+01 0.1414239E+01 25 0.5254401E+01 0.5553007E+01 0.2571415E+01 26 0.3444921E+01 0.5239580E+01 0.4344785E+01 27 0.1853412E+01 0.4115786E+01 0.3807537E+01 28 0.3676194E+01 0.6285237E+01 0.6647192E+01 29 0.2264960E+01 0.6029719E+01 0.8077369E+01 Reading esp"s for molecule 21 total number of atoms = 29 total number of esp points = 1187 center X Y Z 1 0.6551928E+01 0.4399301E+00 -0.3961209E+01 2 0.8084293E+01 0.2428964E+00 -0.4863350E+01 3 0.2410922E+01 -0.3996564E+01 -0.1883820E+00 4 0.1138836E+01 -0.4995710E+01 -0.9537815E+00 5 0.9921311E+00 0.2718597E+01 -0.2702845E-01 6 0.3567400E+00 0.3783154E+01 0.1584196E+01 7 0.0000000E+00 0.0000000E+00 0.0000000E+00 8 -0.3377260E+00 -0.5865706E+00 0.1934831E+01 9 -0.1743548E+01 -0.1949886E+00 -0.1042339E+01 10 0.2228061E+01 -0.1500840E+01 -0.1046188E+01 11 0.2256069E+01 -0.1441017E+01 -0.3094876E+01 12 0.4450380E+01 0.0000000E+00 0.0000000E+00 13 0.4778370E+01 -0.6113205E+00 0.1933185E+01 14 0.6918443E+01 -0.2304968E+00 -0.1419375E+01 15 0.8309599E+01 0.9954225E+00 -0.5389444E+00 16 0.7564979E+01 -0.2172358E+01 -0.1257050E+01 17 0.3625809E+01 0.2538778E+01 0.0000000E+00 18 -0.2449558E+01 0.8309086E+01 -0.8068252E+01 19 -0.1267730E+01 0.9105443E+01 -0.9289461E+01 20 -0.4127395E+01 0.9124034E+01 -0.7825909E+01 21 -0.1543648E+01 0.6941458E+01 -0.6112883E+01 22 -0.3078296E+01 0.6461372E+01 -0.4260978E+01 23 -0.2301923E+01 0.5041907E+01 -0.2271458E+01 24 -0.3622507E+01 0.4492509E+01 -0.5037977E+00 25 0.2029763E+00 0.4154020E+01 -0.2276883E+01 26 0.1787590E+01 0.4677853E+01 -0.4208694E+01 27 0.3657120E+01 0.3924884E+01 -0.4059215E+01 28 0.1015339E+01 0.6058346E+01 -0.6195105E+01 29 0.2247687E+01 0.6465679E+01 -0.7749993E+01 Reading esp"s for molecule 22 total number of atoms = 29 total number of esp points = 1177 center X Y Z 1 0.2900094E+01 -0.2134664E+01 0.3961209E+01 2 0.3560847E+01 -0.3531220E+01 0.4863350E+01 3 0.5840430E+01 0.3174275E+01 0.1883820E+00 4 0.6397755E+01 0.4692788E+01 0.9537815E+00 5 -0.9845829E+00 0.2449325E+01 0.2702845E-01 6 -0.2193351E+01 0.2724793E+01 -0.1584196E+01 7 0.1294580E+01 0.4232724E+01 0.0000000E+00 8 0.1748137E+01 0.4735127E+01 -0.1934831E+01 9 0.9414396E+00 0.5951233E+01 0.1042339E+01 10 0.3410278E+01 0.2577249E+01 0.1046188E+01 11 0.3362033E+01 0.2532131E+01 0.3094876E+01 12 0.2669328E+01 0.0000000E+00 0.0000000E+00 13 0.3352068E+01 -0.1231083E+00 -0.1933185E+01 14 0.3650950E+01 -0.2276154E+01 0.1419375E+01 15 0.2914724E+01 -0.3977966E+01 0.5389444E+00 16 0.5697559E+01 -0.2291219E+01 0.1257050E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.7364814E+01 0.3995755E+01 0.8068252E+01 19 -0.7757149E+01 0.2625728E+01 0.9289461E+01 20 -0.8658198E+01 0.5339792E+01 0.7825909E+01 21 -0.5784232E+01 0.3556619E+01 0.6112883E+01 22 -0.5801687E+01 0.5164513E+01 0.4260978E+01 23 -0.4211818E+01 0.4864591E+01 0.2271458E+01 24 -0.4097226E+01 0.6290301E+01 0.5037977E+00 25 -0.2593578E+01 0.2756473E+01 0.2276883E+01 26 -0.2602295E+01 0.1087544E+01 0.4208694E+01 27 -0.1308643E+01 -0.4579561E+00 0.4059215E+01 28 -0.4153825E+01 0.1395584E+01 0.6195105E+01 29 -0.4160556E+01 0.9767907E-01 0.7749993E+01 Reading esp"s for molecule 23 total number of atoms = 29 total number of esp points = 1188 center X Y Z 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 2 -0.1558149E+01 -0.6979089E+00 -0.5351175E+00 3 0.8021510E+01 0.0000000E+00 0.0000000E+00 4 0.9008539E+01 -0.8091835E+00 0.1256007E+01 5 0.4733182E+01 0.3959348E+01 0.2407460E+01 6 0.6561623E+01 0.4846930E+01 0.2345773E+01 7 0.4929567E+01 0.1192026E+01 0.3188338E+01 8 0.6388963E+01 0.8896283E+00 0.4589359E+01 9 0.3136130E+01 0.5567895E+00 0.3941536E+01 10 0.5452584E+01 -0.1038667E+00 0.6731227E+00 11 0.4779358E+01 -0.2038994E+01 0.6283074E+00 12 0.4032828E+01 0.1578366E+01 -0.1219388E+01 13 0.5224739E+01 0.1877212E+01 -0.2855857E+01 14 0.1518332E+01 0.5420211E+00 -0.2108490E+01 15 0.6178715E+00 0.1937511E+01 -0.3315348E+01 16 0.1856578E+01 -0.1151046E+01 -0.3224490E+01 17 0.3642305E+01 0.3922950E+01 0.0000000E+00 18 -0.8244446E+00 0.9847465E+01 0.8864894E+01 19 -0.2523959E+01 0.1047832E+02 0.8379162E+01 20 0.1668320E+00 0.1087739E+02 0.1008761E+02 21 0.5075142E+00 0.8381191E+01 0.7255082E+01 22 0.2906038E+01 0.8120040E+01 0.7679862E+01 23 0.4339335E+01 0.6612873E+01 0.6173861E+01 24 0.6538883E+01 0.6178440E+01 0.6534567E+01 25 0.3159194E+01 0.5500490E+01 0.4067000E+01 26 0.6470506E+00 0.5741727E+01 0.3675364E+01 27 -0.9398000E-01 0.4742051E+01 0.2082382E+01 28 -0.7905400E+00 0.7156707E+01 0.5212211E+01 29 -0.2785653E+01 0.7357133E+01 0.4926830E+01 Reading esp"s for molecule 24 total number of atoms = 29 total number of esp points = 1188 center X Y Z 1 -0.9539546E-01 0.5352272E+01 0.0000000E+00 2 -0.7902986E+00 0.6911764E+01 0.5351175E+00 3 0.5879368E+01 0.0000000E+00 0.0000000E+00 4 0.7154470E+01 -0.5587085E-01 -0.1256007E+01 5 0.7882454E+00 -0.7549879E+00 -0.2407460E+01 6 0.1557916E+01 -0.2636106E+01 -0.2345773E+01 7 0.2780989E+01 0.1175196E+01 -0.3188338E+01 8 0.4069782E+01 0.4266671E+00 -0.4589359E+01 9 0.1869016E+01 0.2845000E+01 -0.3941536E+01 10 0.4035227E+01 0.1791454E+01 -0.6731227E+00 11 0.4824974E+01 0.3682024E+01 -0.6283074E+00 12 0.1855278E+01 0.1485774E+01 0.1219388E+01 13 0.2543663E+01 0.4678900E+00 0.2855857E+01 14 0.6738652E+00 0.3935460E+01 0.2108490E+01 15 -0.9279632E+00 0.3496863E+01 0.3315348E+01 16 0.2055487E+01 0.4970838E+01 0.3224490E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.7280099E+01 -0.1432438E+01 -0.8864894E+01 19 -0.8966903E+01 -0.7683424E+00 -0.8379162E+01 20 -0.7228961E+01 -0.2860989E+01 -0.1008761E+02 21 -0.5309643E+01 -0.1229031E+01 -0.7255082E+01 22 -0.3348870E+01 -0.2634905E+01 -0.7679862E+01 23 -0.1275646E+01 -0.2468657E+01 -0.6173861E+01 24 0.6525423E+00 -0.3612698E+01 -0.6534567E+01 25 -0.1412440E+01 -0.8526682E+00 -0.4067000E+01 26 -0.3444555E+01 0.6438501E+00 -0.3675364E+01 27 -0.3329482E+01 0.1882897E+01 -0.2082382E+01 28 -0.5459465E+01 0.5491305E+00 -0.5212211E+01 29 -0.7079243E+01 0.1731064E+01 -0.4926830E+01 Reading esp"s for molecule 25 total number of atoms = 29 total number of esp points = 1209 center X Y Z 1 0.3766245E+01 0.4793117E+01 -0.2591666E+01 2 0.4356695E+01 0.6285306E+01 -0.3382866E+01 3 0.5055478E+01 -0.1663964E+01 0.1989666E+01 4 0.5461999E+01 -0.3277836E+01 0.1328823E+01 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 -0.4879427E+00 -0.1341216E+01 0.1448397E+01 7 0.2241074E+01 -0.9088628E+00 -0.1567789E+01 8 0.2207285E+01 -0.2933590E+01 -0.1856723E+01 9 0.2237634E+01 0.2747049E-01 -0.3387271E+01 10 0.4476067E+01 0.0000000E+00 0.0000000E+00 11 0.6141870E+01 0.3617878E+00 -0.1137617E+01 12 0.3454099E+01 0.2426778E+01 0.1222105E+01 13 0.4008465E+01 0.2454322E+01 0.3191854E+01 14 0.4335222E+01 0.4859325E+01 0.0000000E+00 15 0.3391341E+01 0.6437330E+01 0.9130819E+00 16 0.6358906E+01 0.5057920E+01 0.3026584E+00 17 0.7905292E+00 0.2279378E+01 0.1080138E+01 18 -0.8740310E+01 0.1332499E+01 -0.5393237E+01 19 -0.9397922E+01 0.3051313E+01 -0.5761326E+01 20 -0.9989683E+01 -0.6930173E-01 -0.5281757E+01 21 -0.6571452E+01 0.1043578E+01 -0.4078647E+01 22 -0.6113482E+01 -0.1162930E+01 -0.3117847E+01 23 -0.3931439E+01 -0.1598375E+01 -0.1836048E+01 24 -0.3323322E+01 -0.3625789E+01 -0.1013467E+01 25 -0.2294988E+01 0.4627045E+00 -0.1457931E+01 26 -0.2765985E+01 0.2739205E+01 -0.2515354E+01 27 -0.1360383E+01 0.4158899E+01 -0.2207421E+01 28 -0.4876986E+01 0.3150276E+01 -0.3859017E+01 29 -0.5269008E+01 0.4944215E+01 -0.4713528E+01 Reading esp"s for molecule 26 total number of atoms = 29 total number of esp points = 1198 center X Y Z 1 0.4969535E-01 0.5706556E+00 0.2591666E+01 2 -0.1424760E+01 -0.6277853E-01 0.3382866E+01 3 0.6541418E+01 -0.5309579E+00 -0.1989666E+01 4 0.8166391E+01 -0.8905508E+00 -0.1328823E+01 5 0.4731683E+01 0.4474188E+01 0.0000000E+00 6 0.6058199E+01 0.5000785E+01 -0.1448397E+01 7 0.5705094E+01 0.2260387E+01 0.1567789E+01 8 0.7727992E+01 0.2352824E+01 0.1856723E+01 9 0.4769054E+01 0.2236698E+01 0.3387271E+01 10 0.4861366E+01 0.0000000E+00 0.0000000E+00 11 0.4547993E+01 -0.1675585E+01 0.1137617E+01 12 0.2405997E+01 0.9512292E+00 -0.1222105E+01 13 0.2394527E+01 0.3962982E+00 -0.3191854E+01 14 0.0000000E+00 0.0000000E+00 0.0000000E+00 15 -0.1604689E+01 0.8977651E+00 -0.9130819E+00 16 -0.1398798E+00 -0.2028589E+01 -0.3026584E+00 17 0.2476165E+01 0.3617952E+01 -0.1080138E+01 18 0.3146515E+01 0.1317222E+02 0.5393237E+01 19 0.1409370E+01 0.1377976E+02 0.5761326E+01 20 0.4511530E+01 0.1446168E+02 0.5281757E+01 21 0.3498152E+01 0.1101265E+02 0.4078647E+01 22 0.5717002E+01 0.1061880E+02 0.3117847E+01 23 0.6215484E+01 0.8450286E+01 0.1836048E+01 24 0.8259665E+01 0.7901164E+01 0.1013467E+01 25 0.4202681E+01 0.6754808E+01 0.1457931E+01 26 0.1913490E+01 0.7159650E+01 0.2515354E+01 27 0.5351160E+00 0.5713507E+01 0.2207421E+01 28 0.1441432E+01 0.9257856E+01 0.3859017E+01 29 -0.3631125E+00 0.9597738E+01 0.4713528E+01 Reading esp"s for molecule 27 total number of atoms = 29 total number of esp points = 1176 center X Y Z 1 0.3990032E+01 -0.4450148E+00 -0.4446196E+01 2 0.4762257E+01 -0.8336605E+00 -0.6012681E+01 3 0.2396706E+01 -0.2271596E+01 0.3200342E+01 4 0.9051254E+00 -0.3112715E+01 0.3724045E+01 5 0.1038220E+01 0.2612664E+01 0.6344262E+00 6 0.8112161E+00 0.3044653E+01 0.2608422E+01 7 0.0000000E+00 0.0000000E+00 0.0000000E+00 8 -0.1683622E+01 -0.4407066E+00 0.1074868E+01 9 -0.4334983E+00 -0.1059558E+00 -0.1997022E+01 10 0.2240897E+01 -0.1698733E+01 0.6098179E+00 11 0.2252775E+01 -0.3418485E+01 -0.5047556E+00 12 0.4514581E+01 0.0000000E+00 0.0000000E+00 13 0.5901139E+01 -0.1972715E+00 0.1492157E+01 14 0.5793412E+01 -0.5437659E+00 -0.2501222E+01 15 0.7269985E+01 0.8497951E+00 -0.2805273E+01 16 0.6670925E+01 -0.2400496E+01 -0.2407070E+01 17 0.3602265E+01 0.2510810E+01 0.0000000E+00 18 -0.3658571E+01 0.1040486E+02 -0.4313041E+01 19 -0.2792772E+01 0.1133698E+02 -0.5692826E+01 20 -0.4961108E+01 0.1133295E+02 -0.3322867E+01 21 -0.2476908E+01 0.8476040E+01 -0.3130290E+01 22 -0.3390406E+01 0.7733492E+01 -0.9818728E+00 23 -0.2333726E+01 0.5755730E+01 0.2694524E+00 24 -0.3159971E+01 0.4882905E+01 0.2196198E+01 25 -0.1375124E+00 0.4675344E+01 -0.7690107E+00 26 0.7644896E+00 0.5428887E+01 -0.3036389E+01 27 0.2381411E+01 0.4424528E+01 -0.3716755E+01 28 -0.3293420E+00 0.7322716E+01 -0.4320008E+01 29 0.3627287E+00 0.7933057E+01 -0.6122953E+01 Reading esp"s for molecule 28 total number of atoms = 29 total number of esp points = 1190 center X Y Z 1 0.2910542E+01 0.6449890E+00 0.4446196E+01 2 0.3539544E+01 0.5191746E-01 0.6012681E+01 3 0.4083170E+01 0.2766317E+01 -0.3200342E+01 4 0.4364330E+01 0.4455471E+01 -0.3724045E+01 5 -0.9713760E+00 0.2375107E+01 -0.6344262E+00 6 -0.1454917E+01 0.2440934E+01 -0.2608422E+01 7 0.1129648E+01 0.4243157E+01 0.0000000E+00 8 0.9688853E+00 0.5976062E+01 -0.1074868E+01 9 0.1081190E+01 0.4686777E+01 0.1997022E+01 10 0.3491538E+01 0.2717120E+01 -0.6098179E+00 11 0.5111951E+01 0.3293268E+01 0.5047556E+00 12 0.2671420E+01 0.0000000E+00 0.0000000E+00 13 0.3330355E+01 -0.1235826E+01 -0.1492157E+01 14 0.3619227E+01 -0.1016244E+01 0.2501222E+01 15 0.2813713E+01 -0.2879957E+01 0.2805273E+01 16 0.5664007E+01 -0.1206908E+01 0.2407070E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.9899090E+01 0.4128409E+01 0.4313041E+01 19 -0.1047949E+02 0.2996335E+01 0.5692826E+01 20 -0.1121621E+02 0.5035682E+01 0.3322867E+01 21 -0.7682686E+01 0.3676500E+01 0.3130290E+01 22 -0.7296750E+01 0.4788664E+01 0.9818728E+00 23 -0.5077027E+01 0.4470938E+01 -0.2694524E+00 24 -0.4538850E+01 0.5545586E+01 -0.2196198E+01 25 -0.3311568E+01 0.2775727E+01 0.7690107E+00 26 -0.3711765E+01 0.1670612E+01 0.3036389E+01 27 -0.2215596E+01 0.4939013E+00 0.3716755E+01 28 -0.5865287E+01 0.2051920E+01 0.4320008E+01 29 -0.6202584E+01 0.1193021E+01 0.6122953E+01 Reading esp"s for molecule 29 total number of atoms = 32 total number of esp points = 1299 center X Y Z 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 2 -0.1400441E+01 -0.9247084E+00 -0.6197148E+00 3 0.7076179E+01 0.0000000E+00 0.0000000E+00 4 0.7850231E+01 -0.1003911E+01 0.1262251E+01 5 0.3862232E+01 0.5705327E+01 0.2050648E+01 6 0.4457669E+01 0.7623482E+01 0.1699451E+01 7 0.6114872E+01 0.3909243E+01 0.2353503E+01 8 0.7718822E+01 0.4624917E+01 0.1295813E+01 9 0.6670316E+01 0.3687097E+01 0.4308570E+01 10 0.5180294E+01 0.1496849E+01 0.1076786E+01 11 0.4023020E+01 0.3927848E+00 0.2354709E+01 12 0.3539687E+01 0.2582082E+01 -0.1027747E+01 13 0.4762436E+01 0.3076729E+01 -0.2602672E+01 14 0.1474270E+01 0.8749964E+00 -0.2020229E+01 15 0.3336901E+00 0.1933706E+01 -0.3358117E+01 16 0.2360707E+01 -0.6884980E+00 -0.3014012E+01 17 0.2474842E+01 0.4803956E+01 0.0000000E+00 18 0.6226546E+01 0.1179155E+02 0.9407321E+01 19 0.7358058E+01 0.1225004E+02 0.7973516E+01 20 0.5742800E+01 0.1324639E+02 0.1049985E+02 21 -0.1001871E+01 0.7884309E+01 0.1198974E+02 22 0.4726278E+00 0.8036469E+01 0.1028821E+02 23 0.6039595E+00 0.6739823E+01 0.7909215E+01 24 -0.9490448E+00 0.4935213E+01 0.6866295E+01 25 0.5043609E-01 0.4422372E+01 0.4721632E+01 26 -0.6529461E+00 0.3101593E+01 0.3367256E+01 27 0.2216570E+01 0.5791145E+01 0.4253316E+01 28 0.2559689E+01 0.7277611E+01 0.6308285E+01 29 0.4482445E+01 0.8951505E+01 0.6626722E+01 30 0.4373054E+01 0.1011779E+02 0.8758378E+01 31 0.2527651E+01 0.9740808E+01 0.1050050E+02 32 0.2629312E+01 0.1061307E+02 0.1216893E+02 Reading esp"s for molecule 30 total number of atoms = 32 total number of esp points = 1308 center X Y Z 1 0.1757405E+01 0.5110222E+01 0.0000000E+00 2 0.1456500E+01 0.6761215E+01 0.6197148E+00 3 0.6652090E+01 0.0000000E+00 0.0000000E+00 4 0.7912509E+01 0.1354189E+00 -0.1262251E+01 5 0.3087306E+00 -0.1625425E+01 -0.2050648E+01 6 -0.6646365E+00 -0.3382246E+01 -0.1699451E+01 7 0.3163994E+01 -0.2009845E+01 -0.2353503E+01 8 0.3756626E+01 -0.3663215E+01 -0.1295813E+01 9 0.3708629E+01 -0.2257310E+01 -0.4308570E+01 10 0.4259698E+01 0.3337664E+00 -0.1076786E+01 11 0.4256521E+01 0.1933213E+01 -0.2354709E+01 12 0.2341144E+01 0.7678980E+00 0.1027747E+01 13 0.2829715E+01 -0.4572917E+00 0.2602672E+01 14 0.2145278E+01 0.3440298E+01 0.2020229E+01 15 0.5917532E+00 0.3531670E+01 0.3358117E+01 16 0.3887551E+01 0.3881627E+01 0.3014012E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.2451144E+01 -0.7542785E+01 -0.9407321E+01 19 -0.1999576E+01 -0.8677079E+01 -0.7973516E+01 20 -0.3836405E+01 -0.8199770E+01 -0.1049985E+02 21 -0.4629434E+01 0.3800671E+00 -0.1198974E+02 22 -0.3719390E+01 -0.7900269E+00 -0.1028821E+02 23 -0.2692143E+01 0.1203599E-01 -0.7909215E+01 24 -0.2463137E+01 0.2381845E+01 -0.6866295E+01 25 -0.1401423E+01 0.2014786E+01 -0.4721632E+01 26 -0.9341315E+00 0.3436350E+01 -0.3367256E+01 27 -0.8915706E+00 -0.4963341E+00 -0.4253316E+01 28 -0.1727716E+01 -0.1772334E+01 -0.6308285E+01 29 -0.1606561E+01 -0.4318749E+01 -0.6626722E+01 30 -0.2524486E+01 -0.5046484E+01 -0.8758378E+01 31 -0.3528730E+01 -0.3453022E+01 -0.1050050E+02 32 -0.4088336E+01 -0.4129795E+01 -0.1216893E+02 Reading esp"s for molecule 31 total number of atoms = 32 total number of esp points = 1363 center X Y Z 1 0.4631473E+01 0.4817342E+01 -0.2648664E+01 2 0.5218074E+01 0.6376319E+01 -0.3301243E+01 3 0.6696623E+01 -0.6414601E+00 0.1352454E+01 4 0.7585831E+01 -0.1936146E+01 0.4960821E+00 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 -0.1537912E+01 -0.4226674E+00 0.1270190E+01 7 0.2265783E+01 -0.1755752E+01 0.4190328E+00 8 0.2295065E+01 -0.2396526E+01 0.2366366E+01 9 0.2213315E+01 -0.3392677E+01 -0.8048444E+00 10 0.4516302E+01 0.0000000E+00 0.0000000E+00 11 0.4931808E+01 0.1949664E+00 -0.1995162E+01 12 0.3480039E+01 0.2485175E+01 0.1023936E+01 13 0.3715565E+01 0.2485052E+01 0.3064697E+01 14 0.4682002E+01 0.4866760E+01 0.0000000E+00 15 0.3651071E+01 0.6486511E+01 0.7247919E+00 16 0.6611925E+01 0.4958214E+01 0.6963628E+00 17 0.8772179E+00 0.2446751E+01 0.4317105E+00 18 -0.6567719E+01 -0.7035972E+01 -0.2028020E+01 19 -0.6355563E+01 -0.7051006E+01 -0.1568984E+00 20 -0.8300166E+01 -0.7489751E+01 -0.2608459E+01 21 -0.5593224E+01 -0.2708831E+01 -0.9411218E+01 22 -0.4937784E+01 -0.2790633E+01 -0.7253397E+01 23 -0.3178196E+01 -0.1270971E+01 -0.5856025E+01 24 -0.1724936E+01 0.7564154E+00 -0.6586680E+01 25 -0.4928957E+00 0.1383674E+01 -0.4599176E+01 26 0.8246305E+00 0.2905074E+01 -0.4447499E+01 27 -0.1035215E+01 -0.1242436E+00 -0.2545625E+01 28 -0.2763347E+01 -0.1824326E+01 -0.3366292E+01 29 -0.3830669E+01 -0.3668682E+01 -0.1931202E+01 30 -0.5409041E+01 -0.5037167E+01 -0.3177049E+01 31 -0.5971985E+01 -0.4673182E+01 -0.5653586E+01 32 -0.7114896E+01 -0.5884859E+01 -0.6537003E+01 Reading esp"s for molecule 32 total number of atoms = 32 total number of esp points = 1334 center X Y Z 1 0.5110900E-01 0.4881720E-01 0.2648664E+01 2 -0.1526926E+01 -0.4843953E+00 0.3301243E+01 3 0.5436478E+01 -0.2200886E+01 -0.1352454E+01 4 0.6700156E+01 -0.3133633E+01 -0.4960821E+00 5 0.5023258E+01 0.4513687E+01 0.0000000E+00 6 0.5498012E+01 0.6036325E+01 -0.1270190E+01 7 0.6700895E+01 0.2189472E+01 -0.4190328E+00 8 0.7340301E+01 0.2138403E+01 -0.2366366E+01 9 0.8338657E+01 0.2186209E+01 0.8048444E+00 10 0.4869580E+01 0.0000000E+00 0.0000000E+00 11 0.4660588E+01 -0.4086309E+00 0.1995162E+01 12 0.2421105E+01 0.1120227E+01 -0.1023936E+01 13 0.2413214E+01 0.8848329E+00 -0.3064697E+01 14 0.0000000E+00 0.0000000E+00 0.0000000E+00 15 -0.1583733E+01 0.1085450E+01 -0.7247919E+00 16 -0.1570709E+00 -0.1925694E+01 -0.6963628E+00 17 0.2548075E+01 0.3720233E+01 -0.4317105E+00 18 0.1227864E+02 0.1083818E+02 0.2028020E+01 19 0.1228645E+02 0.1062564E+02 0.1568984E+00 20 0.1279111E+02 0.1255419E+02 0.2608459E+01 21 0.7920844E+01 0.1001150E+02 0.9411218E+01 22 0.7980296E+01 0.9353652E+01 0.7253397E+01 23 0.6401640E+01 0.7646795E+01 0.5856025E+01 24 0.4325976E+01 0.6263362E+01 0.6586680E+01 25 0.3657157E+01 0.5053380E+01 0.4599176E+01 26 0.2091807E+01 0.3788386E+01 0.4447499E+01 27 0.5182656E+01 0.5544074E+01 0.2545625E+01 28 0.6940557E+01 0.7213356E+01 0.3366292E+01 29 0.8820163E+01 0.8217301E+01 0.1931202E+01 30 0.1024156E+02 0.9748193E+01 0.3177049E+01 31 0.9896946E+01 0.1032320E+02 0.5653586E+01 32 0.1114681E+02 0.1142422E+02 0.6537003E+01 Reading esp"s for molecule 33 total number of atoms = 32 total number of esp points = 1323 center X Y Z 1 0.6488974E+01 0.3042131E+00 -0.4001686E+01 2 0.8045147E+01 0.3382870E+00 -0.4883463E+01 3 0.2396442E+01 -0.3997400E+01 -0.1520619E+00 4 0.1289460E+01 -0.5050391E+01 -0.1082693E+01 5 0.9974592E+00 0.2719444E+01 -0.4155043E-01 6 0.3480482E+00 0.3794925E+01 0.1564317E+01 7 0.0000000E+00 0.0000000E+00 0.0000000E+00 8 -0.3377726E+00 -0.5846904E+00 0.1935872E+01 9 -0.1739677E+01 -0.2025704E+00 -0.1054817E+01 10 0.2229083E+01 -0.1510380E+01 -0.1035873E+01 11 0.2257041E+01 -0.1464789E+01 -0.3082447E+01 12 0.4452616E+01 0.0000000E+00 0.0000000E+00 13 0.4793973E+01 -0.6064447E+00 0.1932842E+01 14 0.6909652E+01 -0.2292762E+00 -0.1440664E+01 15 0.8269720E+01 0.1077258E+01 -0.6313953E+00 16 0.7617663E+01 -0.2141444E+01 -0.1195254E+01 17 0.3625758E+01 0.2538344E+01 0.0000000E+00 18 -0.7770576E+01 0.7177496E+01 -0.3540455E-01 19 -0.7472841E+01 0.6620611E+01 0.1738733E+01 20 -0.8754085E+01 0.8775866E+01 -0.1841324E+00 21 -0.4386440E+01 0.8937705E+01 -0.7757754E+01 22 -0.3992463E+01 0.7891746E+01 -0.5797337E+01 23 -0.1875361E+01 0.6428076E+01 -0.4940763E+01 24 0.3526892E+00 0.5803463E+01 -0.6124726E+01 25 0.1556121E+01 0.4458939E+01 -0.4510552E+01 26 0.3385093E+01 0.3645310E+01 -0.4768251E+01 27 0.2509812E+00 0.4133596E+01 -0.2279911E+01 28 -0.1951037E+01 0.5405530E+01 -0.2568897E+01 29 -0.3803811E+01 0.5589523E+01 -0.7986756E+00 30 -0.5706919E+01 0.6899442E+01 -0.1559227E+01 31 -0.5850204E+01 0.8002306E+01 -0.3871322E+01 32 -0.7435969E+01 0.8882143E+01 -0.4387140E+01 Reading esp"s for molecule 34 total number of atoms = 32 total number of esp points = 1303 center X Y Z 1 0.3011087E+01 -0.2030443E+01 0.4001686E+01 2 0.3460680E+01 -0.3520646E+01 0.4883463E+01 3 0.5833595E+01 0.3193171E+01 0.1520619E+00 4 0.6491941E+01 0.4571858E+01 0.1082693E+01 5 -0.9862536E+00 0.2442960E+01 0.4155043E-01 6 -0.2209989E+01 0.2727329E+01 -0.1564317E+01 7 0.1290520E+01 0.4233659E+01 0.0000000E+00 8 0.1741841E+01 0.4735917E+01 -0.1935872E+01 9 0.9443016E+00 0.5950530E+01 0.1054817E+01 10 0.3417038E+01 0.2581999E+01 0.1035873E+01 11 0.3382348E+01 0.2541294E+01 0.3082447E+01 12 0.2669623E+01 0.0000000E+00 0.0000000E+00 13 0.3351973E+01 -0.1367376E+00 -0.1932842E+01 14 0.3648638E+01 -0.2265198E+01 0.1440664E+01 15 0.2827604E+01 -0.3963056E+01 0.6313953E+00 16 0.5686066E+01 -0.2346139E+01 0.1195254E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.7940791E+01 0.9399042E+01 0.3540455E-01 19 -0.7319074E+01 0.9288431E+01 -0.1738733E+01 20 -0.9765182E+01 0.9839126E+01 0.1841324E+00 21 -0.8566279E+01 0.5636133E+01 0.7757754E+01 22 -0.7449729E+01 0.5585494E+01 0.5797337E+01 23 -0.5402308E+01 0.4025841E+01 0.4940763E+01 24 -0.4118319E+01 0.2100815E+01 0.6124726E+01 25 -0.2467175E+01 0.1373000E+01 0.4510552E+01 26 -0.1127072E+01 -0.1140286E+00 0.4768251E+01 27 -0.2562070E+01 0.2714727E+01 0.2279911E+01 28 -0.4453485E+01 0.4414507E+01 0.2568897E+01 29 -0.5202287E+01 0.6119183E+01 0.7986756E+00 30 -0.7037237E+01 0.7522987E+01 0.1559227E+01 31 -0.8130248E+01 0.7317637E+01 0.3871322E+01 32 -0.9457975E+01 0.8552911E+01 0.4387140E+01 Reading esp"s for molecule 35 total number of atoms = 32 total number of esp points = 1339 center X Y Z 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 2 -0.1658628E+01 -0.4360785E+00 -0.5102826E+00 3 0.7969797E+01 0.0000000E+00 0.0000000E+00 4 0.8903675E+01 -0.1009551E+01 0.1146601E+01 5 0.4697447E+01 0.3929271E+01 0.2444643E+01 6 0.6543788E+01 0.4795209E+01 0.2469054E+01 7 0.4832208E+01 0.1133878E+01 0.3156250E+01 8 0.6269049E+01 0.7599229E+00 0.4567436E+01 9 0.3023681E+01 0.5019564E+00 0.3867880E+01 10 0.5385356E+01 -0.1059418E+00 0.6183746E+00 11 0.4700815E+01 -0.2033684E+01 0.5156775E+00 12 0.4004936E+01 0.1634870E+01 -0.1246936E+01 13 0.5189077E+01 0.1916870E+01 -0.2892182E+01 14 0.1453482E+01 0.6705295E+00 -0.2117192E+01 15 0.5328639E+00 0.2149435E+01 -0.3200359E+01 16 0.1737469E+01 -0.9529259E+00 -0.3346910E+01 17 0.3693947E+01 0.3973042E+01 0.0000000E+00 18 0.8754891E+01 0.1093226E+02 0.8158056E+01 19 0.1012711E+02 0.1036343E+02 0.7000371E+01 20 0.8847885E+01 0.1275403E+02 0.8623406E+01 21 0.2970959E+00 0.1130119E+02 0.9747720E+01 22 0.1874531E+01 0.1024516E+02 0.8526809E+01 23 0.1691522E+01 0.8216172E+01 0.6737538E+01 24 -0.3782002E+00 0.6889578E+01 0.5882007E+01 25 0.5271265E+00 0.5282550E+01 0.4321346E+01 26 -0.5327980E+00 0.3934517E+01 0.3253075E+01 27 0.3114763E+01 0.5435737E+01 0.4071386E+01 28 0.3851824E+01 0.7337389E+01 0.5622525E+01 29 0.6263111E+01 0.8150410E+01 0.5950344E+01 30 0.6438453E+01 0.9971714E+01 0.7552533E+01 31 0.4431678E+01 0.1099544E+02 0.8780051E+01 32 0.4717186E+01 0.1231593E+02 0.1009512E+02 Reading esp"s for molecule 36 total number of atoms = 32 total number of esp points = 1301 center X Y Z 1 -0.1661901E-02 0.5424970E+01 0.0000000E+00 2 -0.9198888E+00 0.6873442E+01 0.5102826E+00 3 0.5836777E+01 0.0000000E+00 0.0000000E+00 4 0.7208101E+01 0.1038855E+00 -0.1146601E+01 5 0.7649296E+00 -0.6510084E+00 -0.2444643E+01 6 0.1528068E+01 -0.2542156E+01 -0.2469054E+01 7 0.2766451E+01 0.1305083E+01 -0.3156250E+01 8 0.4073586E+01 0.6009874E+00 -0.4567436E+01 9 0.1871721E+01 0.2999059E+01 -0.3867880E+01 10 0.4015605E+01 0.1836816E+01 -0.6183746E+00 11 0.4826327E+01 0.3714984E+01 -0.5156775E+00 12 0.1819394E+01 0.1501189E+01 0.1246936E+01 13 0.2494907E+01 0.4885694E+00 0.2892182E+01 14 0.6066928E+00 0.3944388E+01 0.2117192E+01 15 -0.1074403E+01 0.3487642E+01 0.3200359E+01 16 0.1919805E+01 0.4940376E+01 0.3346910E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.1029579E+01 -0.8543058E+01 -0.8158056E+01 19 0.3628677E+00 -0.9060407E+01 -0.7000371E+01 20 -0.2201520E+01 -0.9940936E+01 -0.8623406E+01 21 -0.7476639E+01 -0.3056180E+01 -0.9747720E+01 22 -0.5602225E+01 -0.3356308E+01 -0.8526809E+01 23 -0.4355178E+01 -0.1745359E+01 -0.6737538E+01 24 -0.4968395E+01 0.6353058E+00 -0.5882007E+01 25 -0.3211290E+01 0.1196319E+01 -0.4321346E+01 26 -0.3070165E+01 0.2905330E+01 -0.3253075E+01 27 -0.1419936E+01 -0.6772815E+00 -0.4071386E+01 28 -0.2174425E+01 -0.2572087E+01 -0.5622525E+01 29 -0.9614033E+00 -0.4809024E+01 -0.5950344E+01 30 -0.2072698E+01 -0.6262612E+01 -0.7552533E+01 31 -0.4239644E+01 -0.5646569E+01 -0.8780051E+01 32 -0.4929332E+01 -0.6808261E+01 -0.1009512E+02 Reading esp"s for molecule 37 total number of atoms = 32 total number of esp points = 1338 center X Y Z 1 0.3812425E+01 0.4706873E+01 -0.2606189E+01 2 0.4158360E+01 0.6283317E+01 -0.3378685E+01 3 0.5035555E+01 -0.1708454E+01 0.1961656E+01 4 0.5620556E+01 -0.3251623E+01 0.1267094E+01 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 -0.5061435E+00 -0.1391914E+01 0.1402074E+01 7 0.2247288E+01 -0.8713233E+00 -0.1590363E+01 8 0.2229485E+01 -0.2893192E+01 -0.1918275E+01 9 0.2248674E+01 0.9258695E-01 -0.3392414E+01 10 0.4482345E+01 0.0000000E+00 0.0000000E+00 11 0.6154572E+01 0.3691230E+00 -0.1123715E+01 12 0.3463327E+01 0.2411037E+01 0.1250549E+01 13 0.4061521E+01 0.2447362E+01 0.3207432E+01 14 0.4294471E+01 0.4848769E+01 0.0000000E+00 15 0.3263126E+01 0.6403266E+01 0.8531225E+00 16 0.6300595E+01 0.5130017E+01 0.3533102E+00 17 0.8026228E+00 0.2231061E+01 0.1167636E+01 18 -0.8009564E+01 -0.5702467E+01 0.1215137E+01 19 -0.6815198E+01 -0.6206876E+01 0.2581099E+01 20 -0.9824937E+01 -0.5819021E+01 0.1699796E+01 21 -0.1028740E+02 0.2299393E+00 -0.4599969E+01 22 -0.8597181E+01 -0.4640142E+00 -0.3274938E+01 23 -0.6069666E+01 0.4668689E+00 -0.2963653E+01 24 -0.4844473E+01 0.2462915E+01 -0.4099538E+01 25 -0.2622943E+01 0.2438006E+01 -0.3149803E+01 26 -0.1136796E+01 0.3741907E+01 -0.3565793E+01 27 -0.2261879E+01 0.5192307E+00 -0.1426508E+01 28 -0.4492707E+01 -0.7354811E+00 -0.1305350E+01 29 -0.4988128E+01 -0.2764746E+01 0.1844200E+00 30 -0.7253630E+01 -0.3606972E+01 -0.8588413E-01 31 -0.8983351E+01 -0.2575296E+01 -0.1675121E+01 32 -0.1066410E+02 -0.3402412E+01 -0.1888569E+01 Reading esp"s for molecule 38 total number of atoms = 32 total number of esp points = 1323 center X Y Z 1 0.1231262E+00 0.4871780E+00 0.2606189E+01 2 -0.1438742E+01 0.8046633E-01 0.3378685E+01 3 0.6580999E+01 -0.4866481E+00 -0.1961656E+01 4 0.8145662E+01 -0.1011463E+01 -0.1267094E+01 5 0.4678862E+01 0.4478984E+01 0.0000000E+00 6 0.6050135E+01 0.5038640E+01 -0.1402074E+01 7 0.5636541E+01 0.2267116E+01 0.1590363E+01 8 0.7656205E+01 0.2363188E+01 0.1918275E+01 9 0.4673408E+01 0.2228411E+01 0.3392414E+01 10 0.4852408E+01 0.0000000E+00 0.0000000E+00 11 0.4548306E+01 -0.1685265E+01 0.1123715E+01 12 0.2403725E+01 0.9249041E+00 -0.1250549E+01 13 0.2390587E+01 0.3257519E+00 -0.3207432E+01 14 0.0000000E+00 0.0000000E+00 0.0000000E+00 15 -0.1593262E+01 0.9703854E+00 -0.8531225E+00 16 -0.2033643E+00 -0.2015509E+01 -0.3533102E+00 17 0.2480549E+01 0.3590581E+01 -0.1167636E+01 18 0.1006694E+02 0.1270333E+02 -0.1215137E+01 19 0.1061721E+02 0.1152939E+02 -0.2581099E+01 20 0.1011312E+02 0.1452185E+02 -0.1699796E+01 21 0.4050790E+01 0.1474977E+02 0.4599969E+01 22 0.4809665E+01 0.1308768E+02 0.3274938E+01 23 0.3977339E+01 0.1052602E+02 0.2963653E+01 24 0.2030226E+01 0.9224467E+01 0.4099538E+01 25 0.2141130E+01 0.7005566E+01 0.3149803E+01 26 0.8957464E+00 0.5470050E+01 0.3565793E+01 27 0.4072446E+01 0.6719064E+01 0.1426508E+01 28 0.5239844E+01 0.8996798E+01 0.1305350E+01 29 0.7248406E+01 0.9570417E+01 -0.1844200E+00 30 0.8002285E+01 0.1186683E+02 0.8588413E-01 31 0.6904412E+01 0.1355531E+02 0.1675121E+01 32 0.7665833E+01 0.1526682E+02 0.1888569E+01 Reading esp"s for molecule 39 total number of atoms = 32 total number of esp points = 1326 center X Y Z 1 0.3843493E+01 -0.6455199E+00 -0.4405530E+01 2 0.4597802E+01 -0.8288783E+00 -0.6017671E+01 3 0.2380987E+01 -0.2157154E+01 0.3281713E+01 4 0.9775193E+00 -0.3146948E+01 0.3788270E+01 5 0.1030420E+01 0.2635683E+01 0.5746098E+00 6 0.7639953E+00 0.3129806E+01 0.2535292E+01 7 0.0000000E+00 0.0000000E+00 0.0000000E+00 8 -0.1683555E+01 -0.4294232E+00 0.1084912E+01 9 -0.4334110E+00 -0.1665462E+00 -0.1990208E+01 10 0.2239498E+01 -0.1679475E+01 0.6692904E+00 11 0.2251191E+01 -0.3436319E+01 -0.3836556E+00 12 0.4508150E+01 0.0000000E+00 0.0000000E+00 13 0.5929131E+01 -0.1911784E+00 0.1460416E+01 14 0.5719183E+01 -0.5795081E+00 -0.2528790E+01 15 0.7110421E+01 0.8727424E+00 -0.2932990E+01 16 0.6687741E+01 -0.2389280E+01 -0.2405973E+01 17 0.3607157E+01 0.2511339E+01 0.0000000E+00 18 -0.4516287E+01 0.9500183E+01 0.5075772E+01 19 -0.3700583E+01 0.8518482E+01 0.6460575E+01 20 -0.4785414E+01 0.1131932E+02 0.5478702E+01 21 -0.4475883E+01 0.1169484E+02 -0.3253652E+01 22 -0.3690224E+01 0.1019194E+02 -0.1764297E+01 23 -0.2134513E+01 0.7995255E+01 -0.2090017E+01 24 -0.1066519E+01 0.6974811E+01 -0.4233290E+01 25 0.1130820E+00 0.5014786E+01 -0.3455689E+01 26 0.1201176E+01 0.3750915E+01 -0.4596092E+01 27 -0.1006011E+00 0.4636199E+01 -0.8880407E+00 28 -0.1539548E+01 0.6569376E+01 -0.1750580E-01 29 -0.2211869E+01 0.6949297E+01 0.2429210E+01 30 -0.3606529E+01 0.8918463E+01 0.2732883E+01 31 -0.4323443E+01 0.1047239E+02 0.8215185E+00 32 -0.5513540E+01 0.1189246E+02 0.1170349E+01 Reading esp"s for molecule 40 total number of atoms = 32 total number of esp points = 1312 center X Y Z 1 0.3051221E+01 0.8436009E+00 0.4405530E+01 2 0.3478534E+01 0.1955230E+00 0.6017671E+01 3 0.3980175E+01 0.2730664E+01 -0.3281713E+01 4 0.4437881E+01 0.4385934E+01 -0.3788270E+01 5 -0.9871889E+00 0.2383378E+01 -0.5746098E+00 6 -0.1542256E+01 0.2467289E+01 -0.2535292E+01 7 0.1145695E+01 0.4243322E+01 0.0000000E+00 8 0.9813647E+00 0.5972993E+01 -0.1084912E+01 9 0.1156097E+01 0.4707515E+01 0.1990208E+01 10 0.3482777E+01 0.2702532E+01 -0.6692904E+00 11 0.5140364E+01 0.3284802E+01 0.3836556E+00 12 0.2668073E+01 0.0000000E+00 0.0000000E+00 13 0.3327878E+01 -0.1272946E+01 -0.1460416E+01 14 0.3622497E+01 -0.9441952E+00 0.2528790E+01 15 0.2725372E+01 -0.2744123E+01 0.2932990E+01 16 0.5653032E+01 -0.1244706E+01 0.2405973E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.9321532E+01 0.5286144E+01 -0.5075772E+01 19 -0.8122041E+01 0.4849873E+01 -0.6460575E+01 20 -0.1112469E+02 0.4925147E+01 -0.5478702E+01 21 -0.1137362E+02 0.4506990E+01 0.3253652E+01 22 -0.9693699E+01 0.4275004E+01 0.1764297E+01 23 -0.7100698E+01 0.3552491E+01 0.2090017E+01 24 -0.5779544E+01 0.2891834E+01 0.4233290E+01 25 -0.3536315E+01 0.2443417E+01 0.3455689E+01 26 -0.1979245E+01 0.1846045E+01 0.4596092E+01 27 -0.3252127E+01 0.2772395E+01 0.8880407E+00 28 -0.5557665E+01 0.3473989E+01 0.1750580E-01 29 -0.6142307E+01 0.3978517E+01 -0.2429210E+01 30 -0.8466765E+01 0.4626272E+01 -0.2732883E+01 31 -0.1017150E+02 0.4776320E+01 -0.8215185E+00 32 -0.1191004E+02 0.5416957E+01 -0.1170349E+01 Reading esp"s for molecule 41 total number of atoms = 31 total number of esp points = 1248 center X Y Z 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 2 -0.1288198E+01 -0.1079705E+01 -0.6134426E+00 3 0.7119434E+01 0.0000000E+00 0.0000000E+00 4 0.8005367E+01 -0.8829890E+00 0.1279552E+01 5 0.3894557E+01 0.5715239E+01 0.2004102E+01 6 0.4485144E+01 0.7616944E+01 0.1590605E+01 7 0.6148453E+01 0.3925603E+01 0.2330084E+01 8 0.7750461E+01 0.4639644E+01 0.1269707E+01 9 0.6709111E+01 0.3730931E+01 0.4284879E+01 10 0.5225659E+01 0.1495240E+01 0.1079899E+01 11 0.4082676E+01 0.3906479E+00 0.2373053E+01 12 0.3567520E+01 0.2548305E+01 -0.1025393E+01 13 0.4781735E+01 0.3054387E+01 -0.2602349E+01 14 0.1521882E+01 0.8168827E+00 -0.2013536E+01 15 0.4069622E+00 0.1833733E+01 -0.3404443E+01 16 0.2430045E+01 -0.7734751E+00 -0.2941282E+01 17 0.2478416E+01 0.4761518E+01 0.0000000E+00 18 -0.1922232E+01 0.6710622E+01 0.1047750E+02 19 -0.7496474E+00 0.6383742E+01 0.8571340E+01 20 0.1528767E+01 0.7620635E+01 0.8189067E+01 21 0.2114612E+01 0.8764948E+01 0.9569465E+01 22 0.3097950E+01 0.7451475E+01 0.6143438E+01 23 0.5058807E+01 0.8586400E+01 0.6020734E+01 24 0.2267785E+01 0.5880358E+01 0.4261925E+01 25 0.1848832E-01 0.4572571E+01 0.4482402E+01 26 -0.4287453E+00 0.3404960E+01 0.2895345E+01 27 -0.1496872E+01 0.4726887E+01 0.6489949E+01 28 -0.3944044E+01 0.3303735E+01 0.6731593E+01 29 -0.3926929E+01 0.2092122E+01 0.8384440E+01 30 -0.5523787E+01 0.4591945E+01 0.6944176E+01 31 -0.4269729E+01 0.2141518E+01 0.5076643E+01 Reading esp"s for molecule 42 total number of atoms = 31 total number of esp points = 1244 center X Y Z 1 0.1679868E+01 0.5098298E+01 0.0000000E+00 2 0.1553910E+01 0.6774409E+01 0.6134426E+00 3 0.6649142E+01 0.0000000E+00 0.0000000E+00 4 0.7899830E+01 -0.1811081E-01 -0.1279552E+01 5 0.3054794E+00 -0.1679798E+01 -0.2004102E+01 6 -0.6441286E+00 -0.3430089E+01 -0.1590605E+01 7 0.3160246E+01 -0.2044692E+01 -0.2330084E+01 8 0.3767096E+01 -0.3690298E+01 -0.1269707E+01 9 0.3690986E+01 -0.2310307E+01 -0.4284879E+01 10 0.4256556E+01 0.3124923E+00 -0.1079899E+01 11 0.4249777E+01 0.1901985E+01 -0.2373053E+01 12 0.2345085E+01 0.7648761E+00 0.1025393E+01 13 0.2830181E+01 -0.4578735E+00 0.2602349E+01 14 0.2157144E+01 0.3438290E+01 0.2013536E+01 15 0.6507676E+00 0.3526946E+01 0.3404443E+01 16 0.3929902E+01 0.3897994E+01 0.2941282E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.4467370E+01 0.1790898E+01 -0.1047750E+02 19 -0.3414839E+01 0.1179357E+01 -0.8571340E+01 20 -0.2710285E+01 -0.1315574E+01 -0.8189067E+01 21 -0.3120827E+01 -0.2533820E+01 -0.9569465E+01 22 -0.1493879E+01 -0.2321211E+01 -0.6143438E+01 23 -0.9379565E+00 -0.4517563E+01 -0.6020734E+01 24 -0.9482300E+00 -0.6301011E+00 -0.4261925E+01 25 -0.1581691E+01 0.1893462E+01 -0.4482402E+01 26 -0.1057717E+01 0.3028708E+01 -0.2895345E+01 27 -0.2749901E+01 0.2870916E+01 -0.6489949E+01 28 -0.3438863E+01 0.5616703E+01 -0.6731593E+01 29 -0.2559268E+01 0.6450137E+01 -0.8384440E+01 30 -0.5464004E+01 0.5848818E+01 -0.6944176E+01 31 -0.2833912E+01 0.6661142E+01 -0.5076643E+01 Reading esp"s for molecule 43 total number of atoms = 31 total number of esp points = 1257 center X Y Z 1 0.4598324E+01 0.4865706E+01 -0.2651090E+01 2 0.5352360E+01 0.6358365E+01 -0.3287427E+01 3 0.6694733E+01 -0.6242168E+00 0.1367884E+01 4 0.7518307E+01 -0.2017389E+01 0.6046019E+00 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 -0.1516867E+01 -0.3968606E+00 0.1295326E+01 7 0.2267734E+01 -0.1753472E+01 0.4145168E+00 8 0.2289676E+01 -0.2398544E+01 0.2359790E+01 9 0.2214903E+01 -0.3392546E+01 -0.8037207E+00 10 0.4520440E+01 0.0000000E+00 0.0000000E+00 11 0.4950666E+01 0.1862517E+00 -0.1994743E+01 12 0.3479531E+01 0.2489095E+01 0.1005754E+01 13 0.3687034E+01 0.2489381E+01 0.3048832E+01 14 0.4695538E+01 0.4869991E+01 0.0000000E+00 15 0.3702339E+01 0.6495500E+01 0.7634973E+00 16 0.6637295E+01 0.4920324E+01 0.6646508E+00 17 0.8830714E+00 0.2451128E+01 0.3789770E+00 18 -0.4374440E+01 -0.9398505E+00 -0.9306191E+01 19 -0.3334289E+01 -0.6127061E+00 -0.7324701E+01 20 -0.3739910E+01 -0.2260396E+01 -0.5327754E+01 21 -0.4917882E+01 -0.3699825E+01 -0.5641754E+01 22 -0.2701699E+01 -0.2168183E+01 -0.2963613E+01 23 -0.3158707E+01 -0.3723189E+01 -0.1375794E+01 24 -0.1094780E+01 -0.1806042E+00 -0.2557392E+01 25 -0.5813230E+00 0.1553712E+01 -0.4440677E+01 26 0.7014645E+00 0.3018469E+01 -0.3901210E+01 27 -0.1582043E+01 0.1445475E+01 -0.6750920E+01 28 -0.1023483E+01 0.3331284E+01 -0.8801320E+01 29 -0.2252812E+00 0.2408444E+01 -0.1044796E+02 30 -0.2734713E+01 0.4279781E+01 -0.9411490E+01 31 0.3039419E+00 0.4744369E+01 -0.8140402E+01 Reading esp"s for molecule 44 total number of atoms = 31 total number of esp points = 1241 center X Y Z 1 0.7775599E-02 0.9699746E-01 0.2651090E+01 2 -0.1511013E+01 -0.6029187E+00 0.3287427E+01 3 0.5418827E+01 -0.2195318E+01 -0.1367884E+01 4 0.6781507E+01 -0.3068419E+01 -0.6046019E+00 5 0.5035564E+01 0.4517521E+01 0.0000000E+00 6 0.5486671E+01 0.6019149E+01 -0.1295326E+01 7 0.6706421E+01 0.2188247E+01 -0.4145168E+00 8 0.7350287E+01 0.2143141E+01 -0.2359790E+01 9 0.8346335E+01 0.2182149E+01 0.8037207E+00 10 0.4873138E+01 0.0000000E+00 0.0000000E+00 11 0.4671548E+01 -0.4232562E+00 0.1994743E+01 12 0.2423052E+01 0.1129674E+01 -0.1005754E+01 13 0.2415311E+01 0.9223148E+00 -0.3048832E+01 14 0.0000000E+00 0.0000000E+00 0.0000000E+00 15 -0.1588772E+01 0.1050965E+01 -0.7634973E+00 16 -0.1200704E+00 -0.1938694E+01 -0.6646508E+00 17 0.2554289E+01 0.3723092E+01 -0.3789770E+00 18 0.6131987E+01 0.8855366E+01 0.9306191E+01 19 0.5767680E+01 0.7827642E+01 0.7324701E+01 20 0.7428880E+01 0.8173797E+01 0.5327754E+01 21 0.8909705E+01 0.9299287E+01 0.5641754E+01 22 0.7299422E+01 0.7139570E+01 0.2963613E+01 23 0.8869845E+01 0.7540409E+01 0.1375794E+01 24 0.5255388E+01 0.5605105E+01 0.2557392E+01 25 0.3503743E+01 0.5154295E+01 0.4440677E+01 26 0.1993839E+01 0.3924967E+01 0.3901210E+01 27 0.3647867E+01 0.6150480E+01 0.6750920E+01 28 0.1743206E+01 0.5660041E+01 0.8801320E+01 29 0.2636770E+01 0.4829195E+01 0.1044796E+02 30 0.8568082E+00 0.7404247E+01 0.9411490E+01 31 0.2833369E+00 0.4384247E+01 0.8140402E+01 Reading esp"s for molecule 45 total number of atoms = 31 total number of esp points = 1243 center X Y Z 1 0.6535523E+01 0.4009709E+00 -0.3971055E+01 2 0.8078812E+01 0.2669063E+00 -0.4866495E+01 3 0.2407911E+01 -0.3993776E+01 -0.1848497E+00 4 0.1202992E+01 -0.5018287E+01 -0.1021718E+01 5 0.9987511E+00 0.2718743E+01 0.6387727E-02 6 0.3796587E+00 0.3754108E+01 0.1643762E+01 7 0.0000000E+00 0.0000000E+00 0.0000000E+00 8 -0.3504417E+00 -0.6067219E+00 0.1926075E+01 9 -0.1738261E+01 -0.1862783E+00 -0.1056980E+01 10 0.2229267E+01 -0.1501371E+01 -0.1047582E+01 11 0.2258956E+01 -0.1442066E+01 -0.3095601E+01 12 0.4451672E+01 0.0000000E+00 0.0000000E+00 13 0.4779776E+01 -0.6094711E+00 0.1933421E+01 14 0.6918167E+01 -0.2281103E+00 -0.1422411E+01 15 0.8298364E+01 0.1023256E+01 -0.5617185E+00 16 0.7582978E+01 -0.2161292E+01 -0.1233873E+01 17 0.3625459E+01 0.2540327E+01 0.0000000E+00 18 -0.2323704E+01 0.8419422E+01 -0.7936395E+01 19 -0.1465618E+01 0.7141586E+01 -0.6279269E+01 20 -0.2881108E+01 0.6627715E+01 -0.4134617E+01 21 -0.4615284E+01 0.7366680E+01 -0.4065828E+01 22 -0.2196626E+01 0.5204498E+01 -0.2089748E+01 23 -0.3592110E+01 0.4849215E+01 -0.3363326E+00 24 0.1889650E+00 0.4208026E+01 -0.2206686E+01 25 0.1731462E+01 0.4623648E+01 -0.4272169E+01 26 0.3548253E+01 0.3748412E+01 -0.4148425E+01 27 0.1049072E+01 0.5996166E+01 -0.6272397E+01 28 0.2726028E+01 0.6448388E+01 -0.8520890E+01 29 0.1845121E+01 0.5766114E+01 -0.1024098E+02 30 0.3083117E+01 0.8449942E+01 -0.8778833E+01 31 0.4521856E+01 0.5491517E+01 -0.8286200E+01 Reading esp"s for molecule 46 total number of atoms = 31 total number of esp points = 1246 center X Y Z 1 0.2934516E+01 -0.2105690E+01 0.3971055E+01 2 0.3539334E+01 -0.3531843E+01 0.4866495E+01 3 0.5837141E+01 0.3178792E+01 0.1848497E+00 4 0.6438746E+01 0.4641503E+01 0.1021718E+01 5 -0.9820860E+00 0.2442730E+01 -0.6387727E-02 6 -0.2158165E+01 0.2711237E+01 -0.1643762E+01 7 0.1294444E+01 0.4233394E+01 0.0000000E+00 8 0.1763028E+01 0.4754307E+01 -0.1926075E+01 9 0.9339583E+00 0.5944038E+01 0.1056980E+01 10 0.3411692E+01 0.2577796E+01 0.1047582E+01 11 0.3364478E+01 0.2531220E+01 0.3095601E+01 12 0.2671309E+01 0.0000000E+00 0.0000000E+00 13 0.3352376E+01 -0.1235111E+00 -0.1933421E+01 14 0.3651101E+01 -0.2275003E+01 0.1422411E+01 15 0.2887975E+01 -0.3974562E+01 0.5617185E+00 16 0.5695114E+01 -0.2309300E+01 0.1233873E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.7430853E+01 0.3839103E+01 0.7936395E+01 19 -0.5950274E+01 0.3418316E+01 0.6279269E+01 20 -0.5899399E+01 0.4923336E+01 0.4134617E+01 21 -0.7138496E+01 0.6343925E+01 0.4065828E+01 22 -0.4334262E+01 0.4712605E+01 0.2089748E+01 23 -0.4428011E+01 0.6149552E+01 0.3363326E+00 24 -0.2648806E+01 0.2752187E+01 0.2206686E+01 25 -0.2566967E+01 0.1156775E+01 0.4272169E+01 26 -0.1172728E+01 -0.3002304E+00 0.4148425E+01 27 -0.4083244E+01 0.1381197E+01 0.6272397E+01 28 -0.3994624E+01 -0.3534017E+00 0.8520890E+01 29 -0.3618262E+01 0.6953336E+00 0.1024098E+02 30 -0.5787591E+01 -0.1312046E+01 0.8778833E+01 31 -0.2529236E+01 -0.1765223E+01 0.8286200E+01 Reading esp"s for molecule 47 total number of atoms = 31 total number of esp points = 1277 center X Y Z 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 2 -0.1594192E+01 -0.6114421E+00 -0.5358258E+00 3 0.7979477E+01 0.0000000E+00 0.0000000E+00 4 0.8937687E+01 -0.9485494E+00 0.1178379E+01 5 0.4759790E+01 0.3999830E+01 0.2399177E+01 6 0.6606722E+01 0.4845159E+01 0.2322169E+01 7 0.4900161E+01 0.1226749E+01 0.3181371E+01 8 0.6361580E+01 0.8880470E+00 0.4575495E+01 9 0.3103902E+01 0.6076793E+00 0.3940105E+01 10 0.5407984E+01 -0.7402183E-01 0.6633246E+00 11 0.4708342E+01 -0.1998656E+01 0.6154268E+00 12 0.4011194E+01 0.1633126E+01 -0.1226014E+01 13 0.5206971E+01 0.1919578E+01 -0.2861746E+01 14 0.1484921E+01 0.6232919E+00 -0.2112688E+01 15 0.5647332E+00 0.2058909E+01 -0.3253577E+01 16 0.1806497E+01 -0.1031464E+01 -0.3288804E+01 17 0.3648024E+01 0.3976774E+01 0.0000000E+00 18 -0.9236741E+00 0.1002550E+02 0.8498924E+01 19 0.2236294E+00 0.8643714E+01 0.7125468E+01 20 0.2835679E+01 0.8760890E+01 0.7001800E+01 21 0.3677144E+01 0.1003438E+02 0.8109986E+01 22 0.4435282E+01 0.7328036E+01 0.5557054E+01 23 0.6683172E+01 0.7584762E+01 0.5647863E+01 24 0.3240278E+01 0.5588347E+01 0.4048536E+01 25 0.6368716E+00 0.5344380E+01 0.4051807E+01 26 -0.5797972E-01 0.3931250E+01 0.2780647E+01 27 -0.9057035E+00 0.6732303E+01 0.5473603E+01 28 -0.3734221E+01 0.6473388E+01 0.5473649E+01 29 -0.4629392E+01 0.8230570E+01 0.4916963E+01 30 -0.4327853E+01 0.5002177E+01 0.4177373E+01 31 -0.4426490E+01 0.6009384E+01 0.7345737E+01 Reading esp"s for molecule 48 total number of atoms = 31 total number of esp points = 1261 center X Y Z 1 0.2294279E-02 0.5396555E+01 0.0000000E+00 2 -0.7585025E+00 0.6925116E+01 0.5358258E+00 3 0.5880155E+01 0.0000000E+00 0.0000000E+00 4 0.7227501E+01 0.5068111E-01 -0.1178379E+01 5 0.8033590E+00 -0.7688759E+00 -0.2399177E+01 6 0.1592151E+01 -0.2640652E+01 -0.2322169E+01 7 0.2782207E+01 0.1178904E+01 -0.3181371E+01 8 0.4087785E+01 0.4400358E+00 -0.4575495E+01 9 0.1877722E+01 0.2849743E+01 -0.3940105E+01 10 0.4035997E+01 0.1793638E+01 -0.6633246E+00 11 0.4822264E+01 0.3684537E+01 -0.6154268E+00 12 0.1852539E+01 0.1480770E+01 0.1226014E+01 13 0.2539646E+01 0.4610536E+00 0.2861746E+01 14 0.6745849E+00 0.3933166E+01 0.2112688E+01 15 -0.9741600E+00 0.3497985E+01 0.3253577E+01 16 0.2030584E+01 0.4934613E+01 0.3288804E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.7458392E+01 -0.1363765E+01 -0.8498924E+01 19 -0.5678757E+01 -0.1121839E+01 -0.7125468E+01 20 -0.3833910E+01 -0.2974694E+01 -0.7001800E+01 21 -0.4075336E+01 -0.4481863E+01 -0.8109986E+01 22 -0.1686561E+01 -0.3001041E+01 -0.5557054E+01 23 -0.2043399E+00 -0.4710408E+01 -0.5647863E+01 24 -0.1390268E+01 -0.9113603E+00 -0.4048536E+01 25 -0.3143000E+01 0.1029046E+01 -0.4051807E+01 26 -0.2699136E+01 0.2539921E+01 -0.2780647E+01 27 -0.5217953E+01 0.1049922E+01 -0.5473603E+01 28 -0.7126397E+01 0.3153583E+01 -0.5473649E+01 29 -0.8974190E+01 0.2464612E+01 -0.4916963E+01 30 -0.6568693E+01 0.4638786E+01 -0.4177373E+01 31 -0.7322529E+01 0.3963563E+01 -0.7345737E+01 Reading esp"s for molecule 49 total number of atoms = 31 total number of esp points = 1238 center X Y Z 1 0.3882087E+01 0.4744790E+01 -0.2612789E+01 2 0.4415597E+01 0.6265528E+01 -0.3390698E+01 3 0.5037782E+01 -0.1673498E+01 0.1985255E+01 4 0.5582948E+01 -0.3243753E+01 0.1319236E+01 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 -0.4721088E+00 -0.1339350E+01 0.1454278E+01 7 0.2241194E+01 -0.9007737E+00 -0.1577077E+01 8 0.2220438E+01 -0.2928165E+01 -0.1865687E+01 9 0.2250270E+01 0.2825448E-01 -0.3399793E+01 10 0.4475445E+01 0.0000000E+00 0.0000000E+00 11 0.6144624E+01 0.3597255E+00 -0.1131570E+01 12 0.3451984E+01 0.2427758E+01 0.1222085E+01 13 0.3998862E+01 0.2452164E+01 0.3193859E+01 14 0.4349221E+01 0.4854584E+01 0.0000000E+00 15 0.3351659E+01 0.6430874E+01 0.8541349E+00 16 0.6358237E+01 0.5081802E+01 0.3702782E+00 17 0.7905146E+00 0.2287607E+01 0.1065152E+01 18 -0.8673980E+01 0.1744852E+01 -0.5247371E+01 19 -0.6717310E+01 0.1455482E+01 -0.4152055E+01 20 -0.6397693E+01 -0.5594957E+00 -0.2512074E+01 21 -0.7864862E+01 -0.1728417E+01 -0.2314692E+01 22 -0.4301376E+01 -0.1177315E+01 -0.1125408E+01 23 -0.4244717E+01 -0.3007447E+01 0.2067221E+00 24 -0.2305773E+01 0.4530050E+00 -0.1425089E+01 25 -0.2462027E+01 0.2515881E+01 -0.3024272E+01 26 -0.7833044E+00 0.3644959E+01 -0.3076010E+01 27 -0.4500284E+01 0.3095794E+01 -0.4379477E+01 28 -0.4674284E+01 0.5339821E+01 -0.6111994E+01 29 -0.6187523E+01 0.6594610E+01 -0.5533608E+01 30 -0.2918291E+01 0.6395130E+01 -0.6110469E+01 31 -0.5078290E+01 0.4751577E+01 -0.8032931E+01 Reading esp"s for molecule 50 total number of atoms = 31 total number of esp points = 1265 center X Y Z 1 0.9761525E-01 0.4698299E+00 0.2612789E+01 2 -0.1408742E+01 -0.1030269E+00 0.3390698E+01 3 0.6543773E+01 -0.5186484E+00 -0.1985255E+01 4 0.8127668E+01 -0.1022816E+01 -0.1319236E+01 5 0.4739898E+01 0.4473933E+01 0.0000000E+00 6 0.6066524E+01 0.4980695E+01 -0.1454278E+01 7 0.5698621E+01 0.2256910E+01 0.1577077E+01 8 0.7724788E+01 0.2330355E+01 0.1865687E+01 9 0.4770142E+01 0.2223689E+01 0.3399793E+01 10 0.4856224E+01 0.0000000E+00 0.0000000E+00 11 0.4540006E+01 -0.1677965E+01 0.1131570E+01 12 0.2402685E+01 0.9600128E+00 -0.1222085E+01 13 0.2392502E+01 0.4126849E+00 -0.3193859E+01 14 0.0000000E+00 0.0000000E+00 0.0000000E+00 15 -0.1601687E+01 0.9562544E+00 -0.8541349E+00 16 -0.1749229E+00 -0.2014243E+01 -0.3702782E+00 17 0.2473611E+01 0.3624226E+01 -0.1065152E+01 18 0.2770180E+01 0.1309963E+02 0.5247371E+01 19 0.3110310E+01 0.1115114E+02 0.4152055E+01 20 0.5132915E+01 0.1088401E+02 0.2512074E+01 21 0.6263306E+01 0.1238106E+02 0.2314692E+01 22 0.5805013E+01 0.8804457E+01 0.1125408E+01 23 0.7635999E+01 0.8795386E+01 -0.2067221E+00 24 0.4227114E+01 0.6767153E+01 0.1425089E+01 25 0.2160874E+01 0.6869735E+01 0.3024272E+01 26 0.1075811E+01 0.5162233E+01 0.3076010E+01 27 0.1528178E+01 0.8892230E+01 0.4379477E+01 28 -0.7196140E+00 0.9007844E+01 0.6111994E+01 29 -0.2013311E+01 0.1048796E+02 0.5533608E+01 30 -0.1728924E+01 0.7225015E+01 0.6110469E+01 31 -0.1420701E+00 0.9427004E+01 0.8032931E+01 Reading esp"s for molecule 51 total number of atoms = 31 total number of esp points = 1241 center X Y Z 1 0.3960396E+01 -0.5479029E+00 -0.4433135E+01 2 0.4742392E+01 -0.8652019E+00 -0.6011179E+01 3 0.2389115E+01 -0.2276085E+01 0.3196840E+01 4 0.9646168E+00 -0.3244471E+01 0.3686249E+01 5 0.1040904E+01 0.2608553E+01 0.6583923E+00 6 0.8284911E+00 0.3015903E+01 0.2638447E+01 7 0.0000000E+00 0.0000000E+00 0.0000000E+00 8 -0.1679319E+01 -0.4588722E+00 0.1078596E+01 9 -0.4427517E+00 -0.1089156E+00 -0.1994387E+01 10 0.2241228E+01 -0.1702617E+01 0.6069904E+00 11 0.2252511E+01 -0.3418926E+01 -0.5111177E+00 12 0.4514471E+01 0.0000000E+00 0.0000000E+00 13 0.5901722E+01 -0.1992543E+00 0.1491105E+01 14 0.5786673E+01 -0.5473626E+00 -0.2503979E+01 15 0.7210927E+01 0.8888534E+00 -0.2847711E+01 16 0.6722612E+01 -0.2373721E+01 -0.2388597E+01 17 0.3600020E+01 0.2508280E+01 0.0000000E+00 18 -0.3252583E+01 0.1047781E+02 -0.4387213E+01 19 -0.2262011E+01 0.8710413E+01 -0.3383675E+01 20 -0.2645080E+01 0.8241599E+01 -0.8370501E+00 21 -0.3778041E+01 0.9438290E+01 0.8069175E-01 22 -0.1678571E+01 0.6317377E+01 0.5990292E+00 23 -0.2186760E+01 0.6090899E+01 0.2793936E+01 24 -0.1271226E+00 0.4693168E+01 -0.6990975E+00 25 0.3603733E+00 0.5021484E+01 -0.3247001E+01 26 0.1611002E+01 0.3636331E+01 -0.4029869E+01 27 -0.5990044E+00 0.6886848E+01 -0.4635303E+01 28 -0.6537772E-01 0.7249032E+01 -0.7401458E+01 29 0.8125509E+00 0.9068461E+01 -0.7744738E+01 30 0.1184611E+01 0.5782446E+01 -0.8097046E+01 31 -0.1798509E+01 0.7198915E+01 -0.8493701E+01 Reading esp"s for molecule 52 total number of atoms = 31 total number of esp points = 1247 center X Y Z 1 0.2994752E+01 0.7082272E+00 0.4433135E+01 2 0.3560707E+01 0.8221463E-01 0.6011179E+01 3 0.4080202E+01 0.2776398E+01 -0.3196840E+01 4 0.4502092E+01 0.4446421E+01 -0.3686249E+01 5 -0.9707561E+00 0.2369970E+01 -0.6583923E+00 6 -0.1426221E+01 0.2430010E+01 -0.2638447E+01 7 0.1123477E+01 0.4241393E+01 0.0000000E+00 8 0.9793916E+00 0.5976304E+01 -0.1078596E+01 9 0.1074153E+01 0.4694668E+01 0.1994387E+01 10 0.3490769E+01 0.2718916E+01 -0.6069904E+00 11 0.5107124E+01 0.3296186E+01 0.5111177E+00 12 0.2669773E+01 0.0000000E+00 0.0000000E+00 13 0.3332136E+01 -0.1235088E+01 -0.1491105E+01 14 0.3619781E+01 -0.1007764E+01 0.2503979E+01 15 0.2758277E+01 -0.2837799E+01 0.2847711E+01 16 0.5656241E+01 -0.1261525E+01 0.2388597E+01 17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 -0.9834610E+01 0.3708369E+01 0.4387213E+01 19 -0.7834832E+01 0.3383085E+01 0.3383675E+01 20 -0.7525585E+01 0.3903561E+01 0.8370501E+00 21 -0.9037951E+01 0.4558099E+01 -0.8069175E-01 22 -0.5386710E+01 0.3654600E+01 -0.5990292E+00 23 -0.5347996E+01 0.4209622E+01 -0.2793936E+01 24 -0.3329346E+01 0.2753322E+01 0.6990975E+00 25 -0.3470825E+01 0.2182860E+01 0.3247001E+01 26 -0.1741094E+01 0.1482323E+01 0.4029869E+01 27 -0.5551961E+01 0.2445280E+01 0.4635303E+01 28 -0.5709459E+01 0.1819877E+01 0.7401458E+01 29 -0.7118123E+01 0.3718634E+00 0.7744738E+01 30 -0.3903439E+01 0.1147835E+01 0.8097046E+01 31 -0.6256005E+01 0.3465338E+01 0.8493701E+01 Initial ssvpot = 91.052 Number of unique UNfrozen centers= 87 Non-linear optimization requested. qchnge = 0.1081190336E-01 qchnge = 0.1113884772E-02 qchnge = 0.2896619745E-03 qchnge = 0.9244607986E-04 qchnge = 0.3115424633E-04 qchnge = 0.1071846726E-04 qchnge = 0.3728836687E-05 qchnge = 0.1306449797E-05 qchnge = 0.4602007748E-06 Convergence in 8 iterations (C2'endo_&_C3'endo)_Deoxythymidine Point Charges Before & After Optimization no. At.no. q(init) q(opt) ivary d(rstr)/dq 1 6 0.000000 0.411632 0 0.001180 2 1 0.000000 -0.069450 0 0.000000 3 1 0.000000 -0.038183 0 0.000000 4 1 0.000000 -0.058815 0 0.000000 5 8 0.000000 -0.563144 0 0.000874 6 15 0.000000 1.216710 0 0.000410 7 8 0.000000 -0.791804 0 0.000626 8 8 0.000000 -0.791804 7 0.000626 9 8 0.000000 -0.498803 0 0.000983 10 6 0.000000 0.140664 0 0.002897 11 1 0.000000 0.009570 0 0.000000 12 1 0.000000 0.036043 0 0.000000 13 1 0.000000 -0.002615 0 0.000000 14 6 0.000000 0.411632 1 0.001180 15 1 0.000000 -0.069450 2 0.000000 16 1 0.000000 -0.038183 3 0.000000 17 1 0.000000 -0.058815 4 0.000000 18 8 0.000000 -0.563144 5 0.000874 19 15 0.000000 1.216710 6 0.000410 20 8 0.000000 -0.791804 7 0.000626 21 8 0.000000 -0.791804 7 0.000626 22 8 0.000000 -0.498803 9 0.000983 23 6 0.000000 0.140664 10 0.002897 24 1 0.000000 0.009570 11 0.000000 25 1 0.000000 0.036043 12 0.000000 26 1 0.000000 -0.002615 13 0.000000 27 6 0.000000 0.411632 1 0.001180 28 1 0.000000 -0.069450 2 0.000000 29 1 0.000000 -0.038183 3 0.000000 30 1 0.000000 -0.058815 4 0.000000 31 8 0.000000 -0.563144 5 0.000874 32 15 0.000000 1.216710 6 0.000410 33 8 0.000000 -0.791804 7 0.000626 34 8 0.000000 -0.791804 7 0.000626 35 8 0.000000 -0.498803 9 0.000983 36 6 0.000000 0.140664 10 0.002897 37 1 0.000000 0.009570 11 0.000000 38 1 0.000000 0.036043 12 0.000000 39 1 0.000000 -0.002615 13 0.000000 40 6 0.000000 0.411632 1 0.001180 41 1 0.000000 -0.069450 2 0.000000 42 1 0.000000 -0.038183 3 0.000000 43 1 0.000000 -0.058815 4 0.000000 44 8 0.000000 -0.563144 5 0.000874 45 15 0.000000 1.216710 6 0.000410 46 8 0.000000 -0.791804 7 0.000626 47 8 0.000000 -0.791804 7 0.000626 48 8 0.000000 -0.498803 9 0.000983 49 6 0.000000 0.140664 10 0.002897 50 1 0.000000 0.009570 11 0.000000 51 1 0.000000 0.036043 12 0.000000 52 1 0.000000 -0.002615 13 0.000000 53 8 0.000000 -0.619228 0 0.000797 54 1 0.000000 0.435566 0 0.000000 55 8 0.000000 -0.676985 0 0.000731 56 1 0.000000 0.431800 0 0.000000 57 6 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0.029099 66 0.004801 1512 1 0.000000 0.073281 67 0.000000 1513 1 0.000000 0.057572 68 0.000000 1514 8 0.000000 -0.408964 69 0.001188 1515 8 0.000000 -0.555456 1174 0.000886 1516 6 0.000000 0.592171 1175 0.000833 1517 7 0.000000 -0.494362 1176 0.000991 1518 1 0.000000 0.344073 1177 0.000000 1519 6 0.000000 0.571008 1178 0.000863 1520 8 0.000000 -0.583893 1179 0.000844 1521 7 0.000000 0.014646 1180 0.004947 1522 6 0.000000 -0.261282 1181 0.001787 1523 1 0.000000 0.247471 1182 0.000000 1524 6 0.000000 -0.009468 1183 0.004978 1525 6 0.000000 -0.254954 1184 0.001826 1526 1 0.000000 0.094498 1185 0.000000 1527 1 0.000000 0.074829 1186 0.000000 1528 1 0.000000 0.087890 1187 0.000000 Sum over the calculated charges: -4.000 Statistics of the fitting: The initial sum of squares (ssvpot) 91.052 The residual sum of squares (chipot) 0.267 The std err of estimate (sqrt(chipot/N)) 0.01463 ESP relative RMS (SQRT(chipot/ssvpot)) 0.05412