Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl S O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 399.7016999999998 AuxInfo=1/0/N:23,27,21,18,17,16,15,25,14,13,26,24,19,22,20,1,12,11,10,9,6,7,4,5,8,3,2/E:(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1,22.1,23.1,24.1/rA:42ClSOO1O1O1O1ONNN2N2C3C3C3C3C3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s2;;;;s2;;;;s2;s13;s13;s14;s15;s16s17;s3s6s14;s7s9s10;s3;s10s11s12;s21;s8s11;s24;s1s12s25;s8;s15;s16;s9;s17;s18;s10;s21;s21;s23;s23;s23;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 1492 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 214 Dim 1069 ENuc 2963.3175872129 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.056e-06 Time for diagonalization 0.465 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.294 sec Total time needed 0.763 sec 17 16 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 399.7016999999998 AuxInfo=1/0/N:23,27,21,18,17,16,15,25,14,13,26,24,19,22,20,1,12,11,10,9,6,7,4,5,8,3,2/E:(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1,22.1,23.1,24.1/rA:42ClSOO1O1O1O1ONNN2N2C3C3C3C3C3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s2;;;;s2;;;;s2;s13;s13;s14;s15;s16s17;s3s6s14;s7s9s10;s3;s10s11s12;s21;s8s11;s24;s1s12s25;s8;s15;s16;s9;s17;s18;s10;s21;s21;s23;s23;s23;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 399.7016999999998 AuxInfo=1/0/N:23,27,21,18,17,16,15,25,14,13,26,24,19,22,20,1,12,11,10,9,6,7,4,5,8,3,2/E:(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,21.1,22.1,23.1,24.1/rA:42ClSOO1O1O1O1ONNN2N2C3C3C3C3C3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s2;;;;s2;;;;s2;s13;s13;s14;s15;s16s17;s3s6s14;s7s9s10;s3;s10s11s12;s21;s8s11;s24;s1s12s25;s8;s15;s16;s9;s17;s18;s10;s21;s21;s23;s23;s23;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -2109.56150517 2963.31758721 -5072.87909238 -8788.58513661 3715.70604423 -4212.63979552 2103.07829036 2.00308273 107.000121251703 107.000121251703 214.000242503406 -155.808704155540 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.6406 -2426.2962 -525.2047 -525.1043 -523.3947 -523.3804 -523.3187 -522.8690 -394.0252 -393.6701 -393.1143 -392.9374 -283.9373 -283.7434 -283.5518 -283.3720 -283.0945 -281.6105 -281.3680 -281.1576 -281.0234 -280.5299 -280.4868 -280.4795 -280.3777 -280.3601 -279.8493 -260.9501 -223.9021 -199.7862 -199.5591 -199.5377 -168.2749 -168.1979 -168.1648 -34.0615 -33.8731 -33.7467 -32.6458 -31.5217 -31.4803 -30.7342 -29.3514 -28.5520 -28.5061 -27.6283 -26.7538 -25.2083 -25.0804 -24.7527 -24.3207 -23.2491 -22.5317 -21.9499 -21.5664 -20.8802 -20.4074 -20.2771 -19.4353 -19.0080 -18.8521 -18.6858 -18.3004 -17.6930 -17.2224 -16.9787 -16.8853 -16.8335 -16.4480 -16.3590 -16.1894 -16.1182 -15.9728 -15.8188 -15.4189 -15.2331 -15.1712 -15.0011 -14.8749 -14.6178 -14.4309 -14.2146 -13.9118 -13.7083 -13.4056 -13.3523 -13.1181 -13.0194 -12.9065 -12.8199 -12.6433 -12.5084 -12.1606 -11.8762 -11.6461 -11.5603 -11.4399 -11.2216 -11.1571 -11.0096 -10.7630 -10.6584 -10.5240 -10.4652 -10.0053 -9.9183 -9.2970 0.1919 0.6712 0.9707 1.0579 2.5824 2.8295 2.9972 3.0809 3.3476 3.4412 3.6683 3.9265 4.1880 4.2312 4.3683 4.4702 4.5784 4.6310 4.6825 4.7636 4.9399 4.9770 5.1215 5.2772 5.3862 5.6505 5.7073 5.7933 5.8350 5.9354 6.0317 6.2298 6.4530 6.6042 6.7238 6.9356 7.0008 7.0534 7.0722 7.2723 7.5908 7.7064 7.8471 8.0229 8.0991 8.1178 8.2943 8.4159 8.4943 8.7598 8.8146 8.8978 8.9700 9.0580 9.1926 9.3121 9.4058 9.4111 9.6363 9.7044 9.7560 10.0185 10.1336 10.2580 10.4860 10.5683 10.6758 10.8143 10.9533 11.0236 11.1694 11.2664 11.2841 11.6044 11.6398 11.7293 11.7892 11.8795 11.9933 12.0333 12.1057 12.2514 12.4184 12.4622 12.5517 12.6907 12.7698 12.8715 12.9066 12.9771 13.0193 13.0740 13.3065 13.4149 13.6052 13.6470 13.6738 13.7103 13.7560 13.9239 14.1147 14.1615 14.2521 14.4880 14.5189 14.6673 14.7376 14.7576 15.0362 15.1283 15.2084 15.2862 15.3949 15.4457 15.5627 15.6987 15.7367 15.8288 15.9324 16.0615 16.0891 16.3723 16.4426 16.6785 16.8509 17.0395 17.1343 17.3158 17.5437 17.6650 17.7017 17.9094 18.0062 18.2181 18.3239 18.4559 18.5249 18.6343 18.8487 19.0201 19.1266 19.1726 19.3491 19.4303 19.5337 19.5876 19.7502 19.8196 20.0178 20.1354 20.2111 20.4144 20.7124 20.7800 20.8848 20.9364 21.1057 21.2041 21.3765 21.4551 21.6945 21.8231 22.0193 22.0995 22.1819 22.3140 22.5469 22.5557 22.7194 22.8083 22.9326 23.1512 23.2305 23.2736 23.5026 23.6570 23.8001 23.9382 24.3210 24.3493 24.7780 24.8782 24.9534 25.0750 25.2703 25.3991 25.6208 25.6909 25.9048 25.9441 26.0339 26.1536 26.3232 26.4745 26.5931 26.7296 26.8623 27.1312 27.2968 27.3327 27.6411 27.7856 27.8122 28.0340 28.2855 28.3088 28.4534 28.6207 28.7066 28.9916 29.0267 29.2313 29.4229 29.6136 29.6368 29.7964 29.9259 29.9653 30.1201 30.2175 30.5971 30.8345 30.8503 31.1163 31.2977 31.3937 31.5348 31.6915 31.8996 32.0842 32.1953 32.3993 32.5436 32.6357 32.6869 32.8498 33.0449 33.2237 33.3275 33.4457 33.7863 34.0119 34.2122 34.3549 34.5042 34.7334 34.8480 34.9505 35.2010 35.2470 35.5130 35.6807 35.9119 36.0431 36.4395 36.7801 36.8438 37.1110 37.1597 37.3428 37.4862 37.6380 37.7252 37.8207 38.0050 38.2197 38.2802 38.3658 38.7409 38.8707 39.1640 39.2872 39.5440 39.7077 39.8323 39.9876 40.1389 40.2060 40.6475 40.7614 40.9227 41.0129 41.0809 41.1026 41.2147 41.2976 41.3846 41.5099 41.6348 41.7217 41.7844 41.9525 42.2298 42.3778 42.4887 42.5287 42.6645 43.0417 43.2683 43.3732 43.4567 43.6071 43.6754 43.8606 43.9725 44.1686 44.3643 44.4855 44.6303 44.8233 44.9673 45.0866 45.3400 45.5972 45.6785 45.8872 45.9204 46.1839 46.3820 46.5836 46.8084 46.9331 47.0593 47.1512 47.3418 47.4458 47.6176 47.8330 47.9622 48.3168 48.4717 48.7421 48.8925 48.9494 49.1958 49.4006 49.4674 49.6628 49.8916 50.0535 50.1709 50.3820 50.6051 50.8285 50.9177 51.3031 51.3908 51.6231 51.7975 52.2588 52.4225 52.4865 52.6124 52.7639 52.9701 53.4267 53.5201 53.5924 53.8875 54.3062 54.5557 54.8605 54.9540 55.3094 55.3755 55.8639 55.9378 56.0297 56.2390 56.3415 56.6737 56.7226 56.8478 57.0431 57.3397 57.6119 57.6352 57.8995 58.1675 58.4654 58.5649 58.5872 58.7991 58.9950 59.1757 59.5415 59.8311 59.9395 60.0264 60.4489 60.5156 60.7554 60.9220 61.0265 61.1948 61.2914 61.4655 61.8327 61.9459 62.2110 62.5486 62.7135 62.9809 62.9959 63.1321 63.4396 63.6951 63.8696 64.1435 64.3685 64.7777 64.8343 65.0055 65.3496 65.5425 65.7792 66.0431 66.2160 66.2305 66.3695 66.4926 66.9175 67.2218 67.4646 67.4951 67.5458 67.6486 67.8157 68.0170 68.4043 68.9230 69.2785 69.4456 69.4730 69.8442 70.0148 70.1060 70.4339 70.6920 71.0013 71.4288 71.5188 71.7038 71.7765 72.0086 72.3540 72.4593 73.0272 73.2762 73.5572 73.8905 74.1214 74.4581 74.8396 75.1849 75.3461 75.7108 75.9116 76.2931 76.6645 76.7899 76.9744 77.1792 77.4135 77.5464 77.7701 77.9713 78.0819 78.2250 78.3547 78.5887 78.7863 78.9806 79.2027 79.2524 79.3673 79.4994 79.5799 79.8292 79.9640 80.0982 80.3358 80.4042 80.5980 80.7466 80.8580 80.9992 81.1219 81.2683 81.4352 81.5291 81.7141 81.9275 82.2216 82.2615 82.7119 82.8167 82.9611 83.1583 83.2956 83.3703 83.4055 83.5668 83.7642 83.9451 84.0514 84.1180 84.2005 84.3062 84.4690 84.5649 84.6825 84.8376 84.9194 85.0255 85.0974 85.2016 85.6006 85.6763 85.8484 86.0258 86.2136 86.2711 86.4953 86.6496 86.7052 86.8210 86.9219 87.0612 87.1299 87.2575 87.2829 87.6330 87.8036 87.8596 88.2399 88.3147 88.4389 88.5684 88.6625 88.9492 88.9923 89.1610 89.2871 89.3282 89.5682 89.7057 89.8054 90.0420 90.1522 90.3155 90.4702 90.6350 90.7554 91.2082 91.2939 91.5213 91.6173 91.9464 91.9990 92.1494 92.2740 92.3923 92.4759 92.6368 92.6711 92.7419 93.0286 93.1302 93.3515 93.4904 93.6759 93.9221 94.0810 94.1412 94.3486 94.4743 94.6448 95.0261 95.0926 95.1644 95.4593 95.5663 95.6491 95.9518 96.1719 96.2390 96.4154 96.6105 96.6576 96.9484 97.1021 97.1742 97.2628 97.4584 97.6177 97.7095 97.9219 98.0052 98.0236 98.2315 98.6675 98.9056 99.1825 99.4847 99.6289 99.8965 100.1101 100.3228 100.6284 100.6584 100.8197 100.9985 101.1112 101.3628 101.4868 101.6760 101.8499 102.0941 102.1653 102.6357 102.8451 103.2644 103.3997 103.5142 103.6281 103.8975 104.0323 104.2629 104.5515 104.7433 104.8110 105.1915 105.3252 105.3776 105.7161 105.7944 105.9884 106.0632 106.2815 106.4103 106.7761 107.0069 107.1290 107.3207 107.4590 107.5282 107.8218 108.3534 108.4702 108.6967 108.9101 109.0576 109.3679 109.4041 109.5987 109.8046 109.9328 110.3903 110.4488 110.8680 110.8824 111.0146 111.1500 111.3541 111.4663 112.0533 112.2005 112.3315 112.6312 112.7371 112.7728 113.0840 113.3298 113.4337 113.6427 113.8195 114.0087 114.0612 114.1789 114.5982 114.6541 114.7729 114.9883 115.0256 115.2167 115.8464 116.0794 116.5258 116.7816 116.9119 116.9479 117.0947 117.2403 117.3987 117.5049 117.7533 118.1964 118.5102 118.7547 118.8317 119.0603 119.2668 119.4507 119.4571 119.9238 119.9551 120.2108 120.4807 120.8472 121.0583 121.3031 121.6051 122.0230 122.2004 122.5077 122.8733 123.1926 123.7081 123.9227 124.1346 124.4350 124.5283 125.2385 125.7858 126.0695 126.2219 126.3283 126.5982 126.6372 126.9755 127.1957 127.3085 127.4448 128.0169 128.8715 128.9774 129.0622 129.1871 129.2317 129.5502 129.7096 129.9657 130.6343 130.8842 131.4827 131.5863 131.8131 132.0821 132.5213 132.9694 133.1145 133.1919 133.2667 133.3661 133.4393 133.7798 134.2219 134.5575 134.6136 135.1152 135.4279 136.0419 136.1156 136.2886 136.8584 137.0698 137.2641 137.8421 138.1436 138.3714 139.2085 139.5441 139.7430 139.8178 140.3147 140.4759 141.1772 141.3181 141.4361 141.6419 141.8101 142.1675 142.3200 142.3769 142.6474 142.7912 142.9793 143.0824 143.1913 143.2407 143.3414 143.4400 143.6196 143.7632 143.9634 144.0337 144.4483 144.6327 144.8937 145.2294 145.3583 145.7929 146.0172 146.4303 146.5258 146.5965 146.7177 146.8744 146.9943 147.4072 147.6029 147.6385 147.7738 147.9082 148.0169 148.3185 148.4173 148.7796 148.8306 149.2360 149.6984 149.7850 150.2171 150.3610 150.5951 150.8972 151.8372 152.0590 152.2844 152.3439 152.8384 152.9719 153.1028 153.1417 153.4249 153.7954 154.1213 154.3872 154.5699 154.7849 155.1297 155.1643 155.2798 155.6558 155.8521 156.1663 156.4175 156.6128 156.8096 157.0908 157.4207 158.0905 159.0184 159.1762 160.0099 160.7299 160.9780 161.9693 162.9256 163.4846 163.5300 164.0896 164.6990 165.2066 165.6587 166.0650 166.6828 166.9168 167.1456 168.0891 169.3873 169.7656 170.8292 171.4083 172.0407 173.0946 173.8952 174.7990 174.9585 175.8114 176.7507 177.1370 177.6862 178.2646 178.5168 178.8201 179.1555 179.9327 180.7110 181.6379 182.0266 182.8285 184.8375 185.2208 185.7309 186.3300 186.6685 186.8053 187.2273 187.9163 188.3154 188.7702 189.0779 190.4350 190.9488 191.5507 191.6623 191.7760 192.1008 192.7719 195.0673 195.7409 196.7448 197.6610 199.1911 200.9744 201.4133 204.4958 206.0583 206.1652 206.4268 214.0820 217.0559 221.2019 222.3884 223.0438 226.3094 228.9130 261.0660 264.1261 277.2266 294.4360 296.4632 312.1647 614.1874 619.4599 621.0427 631.5396 632.1195 634.2256 635.2639 635.7086 637.5155 641.1474 641.6087 644.2180 645.6148 646.0789 647.5406 656.2690 710.0716 886.3530 893.1184 894.0596 905.9769 1194.0901 1198.9268 1199.6587 1201.4051 1208.2835 1209.1498 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl S O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.039667 0.867376 -0.257397 -0.431531 -0.472755 -0.389875 -0.376210 -0.259898 -0.205826 -0.161471 -0.404801 -0.324222 -0.193942 0.093186 0.039313 -0.188501 -0.141335 -0.091887 0.416459 0.343939 0.028373 0.389382 -0.232678 0.384096 -0.272438 0.182832 -0.128479 0.138623 0.120130 0.209402 0.135841 0.133841 0.171997 0.088433 0.091153 0.082928 0.079621 0.092281 0.132965 0.105969 0.116430 0.128343 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl S O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 17.0397 15.1326 8.2574 8.4315 8.4728 8.3899 8.3762 8.2599 7.2058 7.1615 7.4048 7.3242 6.1939 5.9068 5.9607 6.1885 6.1413 6.0919 5.5835 5.6561 5.9716 5.6106 6.2327 5.6159 6.2724 5.8172 6.1285 0.8614 0.8799 0.7906 0.8642 0.8662 0.8280 0.9116 0.9088 0.9171 0.9204 0.9077 0.8670 0.8940 0.8836 0.8717 17.0000 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0397 0.8674 -0.2574 -0.4315 -0.4728 -0.3899 -0.3762 -0.2599 -0.2058 -0.1615 -0.4048 -0.3242 -0.1939 0.0932 0.0393 -0.1885 -0.1413 -0.0919 0.4165 0.3439 0.0284 0.3894 -0.2327 0.3841 -0.2724 0.1828 -0.1285 0.1386 0.1201 0.2094 0.1358 0.1338 0.1720 0.0884 0.0912 0.0829 0.0796 0.0923 0.1330 0.1060 0.1164 0.1283 1.2652 5.8386 2.1479 2.0802 2.0191 2.1020 2.1426 2.1743 3.1075 3.1739 2.9897 3.0143 3.9404 3.6823 3.8625 4.0698 3.9768 3.9401 4.1030 4.4114 3.8758 4.1812 3.9670 4.0533 3.9778 4.2319 3.8603 1.0289 1.0220 1.0496 0.9988 0.9981 1.0340 0.9944 0.9970 1.0050 1.0082 1.0045 1.0194 1.0027 0.9964 0.9952 1.2652 5.8386 2.1479 2.0802 2.0191 2.1020 2.1426 2.1743 3.1075 3.1739 2.9897 3.0143 3.9404 3.6823 3.8625 4.0698 3.9768 3.9401 4.1030 4.4114 3.8758 4.1812 3.9670 4.0533 3.9778 4.2319 3.8603 1.0289 1.0220 1.0496 0.9988 0.9981 1.0340 0.9944 0.9970 1.0050 1.0082 1.0045 1.0194 1.0027 0.9964 0.9952 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.1541 1.9283 1.8573 0.9800 0.9138 1.2152 0.8700 1.9398 2.0272 1.2266 0.8765 1.1542 0.8979 1.0898 1.1404 0.9464 1.4135 1.3544 1.4442 1.4694 1.3336 1.4206 1.4353 0.8740 1.4050 0.9468 1.4435 0.9605 1.4397 0.9725 0.9718 0.9789 0.9818 0.9820 0.9901 0.9882 0.9879 1.3362 1.4744 0.9591 0.9706 0.9824 0.9846 0 25 1 3 1 4 1 8 1 12 2 18 2 20 5 18 6 19 7 23 7 26 8 19 8 29 9 19 9 21 9 32 10 21 10 23 11 21 11 25 12 13 12 14 13 15 13 18 14 16 14 27 15 17 15 28 16 17 16 30 17 31 20 22 20 33 20 34 22 35 22 36 22 37 23 24 24 25 24 38 26 39 26 40 26 41 -0.023834789 -2109.585339955950 26.11856 -25.63201 0.48655 22.72287 -21.10122 1.62166 -3.59437 2.09292 -1.50145 2.26293 5.75191