Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/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 1393 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 1060 ENuc 2108.2550954209 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 7.488e-06 Time for diagonalization 0.353 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.243 sec Total time needed 0.599 sec 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/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 8 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1400.13994175 2108.25509542 -3508.39503717 -6100.40268510 2592.00764793 -2795.39120136 1395.25125961 2.00350380 88.999617085675 88.999617085675 177.999234171349 -114.434870273747 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.1641 -523.9291 -394.8385 -393.0304 -392.0589 -281.7382 -281.4162 -281.2864 -281.1718 -280.7330 -280.1415 -280.1008 -280.0895 -280.0818 -280.0689 -280.0484 -279.9876 -279.9499 -279.8213 -279.7257 -279.7210 -279.4963 -279.4101 -260.4642 -199.2991 -199.0682 -199.0613 -32.9252 -31.8506 -27.9800 -27.6549 -26.8848 -26.2632 -26.0770 -25.3130 -24.2426 -23.9009 -23.6322 -22.7789 -22.0792 -21.9445 -21.0957 -20.2226 -20.0362 -19.6389 -19.4412 -19.0843 -18.7658 -18.2685 -17.7513 -17.3390 -16.7921 -16.1981 -16.0159 -15.7831 -15.6390 -15.4062 -15.2188 -15.0571 -14.5480 -14.5327 -14.4316 -14.3613 -14.2085 -14.0883 -13.8884 -13.7204 -13.6632 -13.4917 -13.2429 -12.8703 -12.6119 -12.3797 -12.2089 -12.1494 -11.9533 -11.8985 -11.7613 -11.6489 -11.4750 -11.3233 -11.2653 -11.0797 -10.3219 -10.1906 -10.1269 -9.6529 -9.6254 -8.8379 1.3803 1.4905 2.1611 2.3107 2.8903 2.9575 3.2501 3.3437 3.4354 3.7960 3.8476 4.0686 4.2790 4.4046 4.5795 4.6393 4.7551 4.8823 4.9664 4.9972 5.1398 5.1958 5.2538 5.3683 5.5998 5.8797 5.8853 5.9663 6.0082 6.2601 6.3269 6.3686 6.5828 6.6838 6.7627 6.8629 7.0293 7.2006 7.3564 7.4943 7.5440 7.7403 7.8658 7.9046 7.9708 8.1467 8.3198 8.3659 8.4861 8.7752 8.8251 8.9378 8.9740 9.0893 9.1582 9.3418 9.3883 9.4524 9.6305 9.7697 9.8571 10.0123 10.1957 10.3436 10.4564 10.6019 10.7847 10.9362 11.0185 11.1356 11.2359 11.3752 11.4684 11.5435 11.6058 11.7092 11.8039 11.8699 11.9555 12.2148 12.3366 12.4270 12.5271 12.5407 12.6224 12.7798 12.8268 12.9628 12.9830 13.2086 13.3095 13.3570 13.4884 13.6107 13.6497 13.6828 13.7773 13.9294 14.0476 14.0860 14.2228 14.2869 14.3805 14.4989 14.5376 14.5749 14.5872 14.7884 14.8205 14.8785 15.0562 15.0999 15.2009 15.3188 15.3980 15.4891 15.6267 15.7483 15.8265 15.8456 16.0645 16.1398 16.3176 16.3474 16.4517 16.7470 16.8429 16.9423 16.9736 17.1079 17.2955 17.3913 17.5695 17.6875 17.7703 18.0176 18.1808 18.2415 18.5626 18.6570 18.6949 18.9047 19.0603 19.1546 19.2509 19.5336 19.5999 20.0189 20.1275 20.3066 20.4439 20.6332 20.6732 20.9047 21.0899 21.2068 21.3532 21.3919 21.5494 21.6261 21.8228 22.0405 22.2475 22.3919 22.5360 22.5787 22.8061 22.9614 23.1571 23.2098 23.3788 23.5151 23.6617 24.0164 24.0976 24.2527 24.3416 24.3674 24.7323 24.8743 25.0501 25.1090 25.2283 25.4527 25.6501 25.6762 25.8225 26.1050 26.2157 26.3570 26.5913 26.7442 26.9135 27.1394 27.2492 27.3827 27.9041 27.9433 28.1588 28.3418 28.4478 28.4659 28.7418 28.8994 28.9894 29.0546 29.2738 29.2808 29.3987 29.4659 29.6420 29.8363 30.0485 30.1611 30.2805 30.4201 30.5731 30.7418 30.8491 30.8707 31.2318 31.3749 31.4541 31.5239 31.6393 31.9666 32.1967 32.2711 32.5959 32.7847 32.8649 32.9178 32.9828 33.1883 33.3982 33.5012 33.6368 33.8366 33.9126 34.0591 34.3727 34.4925 34.7600 34.9676 35.0245 35.1146 35.4459 35.5658 35.7019 35.7720 35.8282 36.0294 36.1701 36.3310 36.3715 36.6404 36.8794 37.1018 37.1859 37.2504 37.4724 37.5832 37.8222 37.8869 37.9665 38.0662 38.2089 38.4127 38.6279 38.8491 38.9523 39.0281 39.1763 39.2891 39.4735 39.5566 39.6267 39.7995 39.9083 40.0787 40.2304 40.3112 40.6524 40.8069 40.9329 40.9848 41.2203 41.2833 41.4741 41.6330 41.6841 41.8741 42.0115 42.1194 42.3976 42.4771 42.5133 42.5978 42.9127 42.9635 43.2538 43.2948 43.3636 43.4439 43.5068 43.5833 43.8598 44.0323 44.1277 44.2174 44.3860 44.4550 44.5288 44.6158 44.7900 44.9660 45.2089 45.2141 45.3205 45.5292 45.7712 46.0764 46.2348 46.4053 46.5423 46.7114 46.8054 47.1291 47.2399 47.3076 47.5454 47.5763 47.9021 48.1451 48.2665 48.4183 48.4858 48.6103 48.7273 49.0442 49.1314 49.2157 49.3816 49.5467 49.6218 49.7722 50.1239 50.2453 50.3956 50.6313 50.8835 51.1554 51.5307 51.6698 51.7587 51.8225 51.9645 52.0351 52.1540 52.3762 52.7388 52.9749 53.0669 53.1584 53.2611 54.0115 54.2586 54.3338 54.5293 54.8989 55.2351 55.4720 55.7209 55.7699 56.1211 56.5778 56.9193 57.1839 57.2707 57.5074 57.7929 58.0364 58.1693 58.2707 58.5372 58.7427 59.0036 59.1322 59.3040 59.4603 59.5481 59.6946 60.0559 60.1655 60.3047 60.8195 60.9924 61.2447 61.5629 61.8448 61.9995 62.1574 62.5210 62.8269 63.0609 63.3233 63.3966 63.5611 63.9090 64.1380 64.4982 64.5813 64.7398 65.0055 65.2831 65.5746 65.9174 65.9661 66.1380 66.5047 66.6849 67.0226 67.2972 67.4796 67.5398 67.9452 68.2416 68.5881 68.6373 69.1481 69.2258 69.6155 69.8972 70.1982 70.5391 70.6270 70.9354 71.3203 71.7863 72.0167 72.3892 72.4598 72.7013 73.0215 73.0478 73.4314 73.7240 73.8622 73.9828 74.5428 74.7397 74.7852 75.0600 75.2804 75.4631 75.6673 75.7634 76.2406 76.4176 76.5639 76.8891 77.0775 77.3002 77.3613 77.5383 77.7442 77.8869 78.1610 78.3019 78.3265 78.6893 78.7528 78.9357 79.0446 79.1762 79.4663 79.5513 79.6281 79.6666 79.9684 80.0471 80.0977 80.3585 80.5729 81.0090 81.0765 81.2342 81.3717 81.5265 81.6526 81.8350 82.0621 82.1593 82.2172 82.3889 82.4717 82.5797 82.7137 82.8745 82.9874 83.0928 83.2323 83.3961 83.7157 83.8896 84.0639 84.1595 84.3527 84.4553 84.5273 84.6623 84.9266 85.0430 85.2775 85.3832 85.5499 85.6386 85.8166 85.9172 86.0754 86.2224 86.4932 86.5879 86.9310 87.1262 87.1679 87.2803 87.3315 87.5874 87.7512 87.9968 88.0744 88.2060 88.3103 88.4665 88.6234 88.7407 88.8877 88.9392 89.2665 89.4815 89.6088 89.6748 89.8190 89.9541 90.1480 90.2044 90.4373 90.5209 90.5730 90.6828 90.8398 90.9638 91.1210 91.3527 91.5623 91.6506 91.7087 91.9529 92.0556 92.3111 92.3905 92.4649 92.6346 92.6555 92.9273 93.0041 93.1995 93.2780 93.4081 93.6499 93.7133 93.7787 94.0553 94.0962 94.3613 94.4025 94.5571 94.7863 95.0001 95.1104 95.2086 95.4316 95.4969 95.6379 95.7290 95.9811 96.1455 96.3711 96.5098 96.6739 96.8743 97.1818 97.2822 97.6238 97.6709 97.7028 97.7433 98.1024 98.1912 98.4609 98.5775 98.7794 98.8733 99.1085 99.1361 99.1892 99.3106 99.5874 99.6533 99.7883 100.0354 100.3253 100.3487 100.4182 100.6283 100.9394 101.0427 101.2187 101.5940 101.7757 102.0056 102.1870 102.3115 102.4600 102.6334 102.6871 102.9810 103.1527 103.2121 103.3864 103.4856 103.6127 103.7245 103.9931 104.0211 104.2371 104.4964 104.5877 104.8542 105.0363 105.1412 105.3530 105.4450 105.6008 105.7534 105.8318 106.3222 106.3539 106.4359 106.5533 106.7283 106.8800 107.1116 107.2725 107.3939 107.5058 107.5684 107.7786 107.9108 108.2696 108.4253 108.5821 108.6722 108.7284 108.8692 109.0182 109.2322 109.3797 109.4490 109.6699 109.7463 109.8479 110.0042 110.0809 110.2455 110.6305 110.7464 110.9626 111.0112 111.1872 111.3844 111.4909 111.7960 112.0068 112.1405 112.2950 112.5336 112.5639 112.8871 113.0523 113.2981 113.5017 113.5964 113.8526 113.9264 114.0546 114.2089 114.2788 114.5099 114.5700 114.6967 114.7852 114.9343 115.2842 115.5684 115.6497 115.7489 116.0300 116.1195 116.4510 116.5336 116.7586 116.8535 117.0160 117.1021 117.2087 117.2663 117.5405 117.7292 117.9312 118.0812 118.2844 118.4378 118.5815 118.8277 118.9710 119.1577 119.2167 119.4944 119.7033 119.7881 119.9014 120.1257 120.2322 120.4480 120.5523 120.8490 121.0523 121.0730 121.2639 121.3933 121.6635 121.8689 122.0695 122.2543 122.5147 122.7706 122.9045 122.9922 123.2362 123.3648 123.5102 123.7591 123.8442 124.0889 124.2668 124.9695 125.3653 125.5144 125.6431 125.8708 126.1520 126.6379 126.7509 126.9938 127.2062 127.3870 127.4871 127.6451 127.9491 128.1625 128.2504 128.5517 128.7692 129.0940 129.4287 129.4695 129.6348 129.8161 129.8502 130.3034 130.4948 130.6124 130.7725 131.1612 131.3339 131.4122 131.7942 131.7977 131.9009 132.0529 132.3157 132.5612 132.6288 132.8305 132.8643 133.0280 133.3739 133.5043 133.6044 133.7619 134.0234 134.1431 134.5872 134.8497 135.0786 135.2474 135.4682 135.7975 135.9374 136.0034 136.3838 136.6477 136.8995 137.2078 137.2661 137.6633 137.8875 138.1675 138.4104 138.5470 138.5693 138.9533 139.1725 139.3176 139.5741 139.7578 139.9424 140.1356 140.3385 140.5473 140.8930 141.1083 141.3234 141.3952 141.5347 141.8453 142.1386 142.1925 142.4141 142.7299 142.9640 143.2841 143.5258 144.0296 144.0859 144.5129 144.8174 145.1089 145.3572 145.6859 145.8647 146.0106 146.1732 146.4975 146.5517 147.0094 147.2089 147.3943 147.5988 147.7667 147.8046 148.0374 148.2227 148.5560 148.6710 148.7162 149.1238 149.6404 149.7230 150.0556 150.3282 150.4436 150.6156 150.9266 151.0840 151.4849 151.9266 152.1891 152.3535 152.5400 152.8009 153.5321 153.6999 153.7541 154.1159 154.3715 154.8756 154.9386 155.2086 155.2965 155.5193 155.7521 156.0233 156.2963 156.5196 156.7500 157.1081 157.3264 157.4242 157.6575 157.9307 158.4500 158.7358 158.8491 159.0980 159.5508 159.7705 160.1033 160.2298 160.5934 160.9306 161.4152 161.6072 161.8769 162.4984 162.9002 163.2849 163.7908 164.2004 165.2491 165.5519 168.3590 169.1465 171.2991 171.3239 173.1724 176.5962 178.7238 180.6411 183.5556 185.8944 186.6590 188.2937 191.9711 196.1345 197.0491 205.1391 209.0623 221.7360 223.0884 223.5905 227.4426 229.7363 294.9996 297.4806 312.7120 617.3195 627.0568 628.2298 633.2510 634.9793 635.2858 636.5509 637.2904 640.2908 640.7263 642.6255 643.2301 644.9355 645.7615 646.7023 648.8306 650.0064 656.1342 712.8378 879.8661 884.3206 903.1144 1212.0321 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.086499 -0.363060 0.123202 -0.332648 -0.327191 0.507538 -0.078117 -0.050009 -0.242889 -0.204462 0.000774 -0.287963 -0.128389 -0.274834 -0.281267 0.074525 0.048196 -0.207952 -0.213269 -0.139996 -0.122942 0.062267 0.089652 0.065642 0.072814 0.084836 0.086675 0.085550 0.094389 0.037153 0.135071 0.135259 0.097124 0.109873 0.170705 0.088914 0.087855 0.073982 0.088865 0.083663 0.088203 0.147341 0.112035 0.116937 0.119483 0.120732 0.132230 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 17.0865 8.3631 6.8768 7.3326 7.3272 5.4925 6.0781 6.0500 6.2429 6.2045 5.9992 6.2880 6.1284 6.2748 6.2813 5.9255 5.9518 6.2080 6.2133 6.1400 6.1229 5.9377 5.9103 0.9344 0.9272 0.9152 0.9133 0.9144 0.9056 0.9628 0.8649 0.8647 0.9029 0.8901 0.8293 0.9111 0.9121 0.9260 0.9111 0.9163 0.9118 0.8527 0.8880 0.8831 0.8805 0.8793 0.8678 17.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0865 -0.3631 0.1232 -0.3326 -0.3272 0.5075 -0.0781 -0.0500 -0.2429 -0.2045 0.0008 -0.2880 -0.1284 -0.2748 -0.2813 0.0745 0.0482 -0.2080 -0.2133 -0.1400 -0.1229 0.0623 0.0897 0.0656 0.0728 0.0848 0.0867 0.0856 0.0944 0.0372 0.1351 0.1353 0.0971 0.1099 0.1707 0.0889 0.0879 0.0740 0.0889 0.0837 0.0882 0.1473 0.1120 0.1169 0.1195 0.1207 0.1322 1.2199 2.0296 3.3231 2.8332 3.0692 3.6441 3.8802 3.8525 3.9847 3.9619 3.8705 3.9698 3.7640 3.9485 3.9470 3.5725 4.0614 4.0293 4.0062 4.0350 4.0150 4.0373 3.9216 1.0197 1.0247 1.0099 1.0052 1.0137 1.0110 1.0090 1.0003 0.9949 1.0380 1.0314 1.0589 1.0076 1.0204 1.0064 1.0060 1.0024 1.0086 1.0163 1.0125 1.0116 1.0131 1.0122 1.0018 1.2199 2.0296 3.3231 2.8332 3.0692 3.6441 3.8802 3.8525 3.9847 3.9619 3.8705 3.9698 3.7640 3.9485 3.9470 3.5725 4.0614 4.0293 4.0062 4.0350 4.0150 4.0373 3.9216 1.0197 1.0247 1.0099 1.0052 1.0137 1.0110 1.0090 1.0003 0.9949 1.0380 1.0314 1.0589 1.0076 1.0204 1.0064 1.0060 1.0024 1.0086 1.0163 1.0125 1.0116 1.0131 1.0122 1.0018 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0044 0.9100 1.0081 1.0258 0.9039 1.3103 0.1020 1.6016 1.6166 1.3805 0.9819 0.9863 0.7576 0.9256 0.9588 0.9765 0.9156 0.8892 0.9867 0.9523 1.0021 1.0290 1.0326 0.9915 0.9483 0.9424 0.9973 1.0055 1.0071 0.7823 1.0191 1.0193 0.9986 0.9884 0.9880 0.9969 0.9876 1.0018 1.3556 1.3407 0.9612 1.4835 0.9811 1.4647 0.9900 1.3957 0.9714 1.3987 0.9716 0.9758 0 22 1 5 1 34 2 3 2 11 2 16 3 16 3 21 4 16 4 21 5 6 5 7 5 11 6 8 6 10 6 23 7 9 7 12 7 24 8 9 8 25 8 26 9 27 9 28 10 13 10 14 10 29 11 30 11 31 12 15 12 32 12 33 13 35 13 36 13 37 14 38 14 39 14 40 15 17 15 18 16 41 17 19 17 42 18 20 18 43 19 22 19 44 20 22 20 45 21 46 -0.026955536 -1400.166897288656 -44.47259 42.96286 -1.50973 -4.17337 5.04386 0.87049 4.87844 -4.28832 0.59011 1.83991 4.67667