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 2183.7306966236 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 5.761e-06 Time for diagonalization 0.346 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.222 sec Total time needed 0.572 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1400.13922299 2183.73069662 -3583.86991962 -6251.25691554 2667.38699593 -2795.38010155 1395.24087855 2.00351075 89.000077574099 89.000077574099 178.000155148198 -114.438206219725 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 -2765.2294 -523.5921 -394.9987 -393.2056 -392.2297 -281.6221 -281.5290 -281.4543 -281.0908 -280.9049 -280.3152 -280.1889 -280.1414 -280.1156 -280.0839 -280.0285 -279.9293 -279.9105 -279.9016 -279.7735 -279.7533 -279.3722 -279.2002 -260.5294 -199.3653 -199.1331 -199.1258 -33.0758 -31.5601 -28.0851 -27.7582 -26.8420 -26.3693 -26.1884 -25.2370 -24.2819 -24.0075 -23.5655 -22.8293 -22.0840 -21.7838 -21.1177 -20.2768 -20.1372 -19.5876 -19.3836 -19.1149 -18.7960 -18.2633 -17.6032 -17.3605 -16.9755 -16.3968 -16.0258 -15.8330 -15.6110 -15.3680 -15.1447 -14.9705 -14.7633 -14.6083 -14.4808 -14.3029 -14.1775 -14.0440 -13.9337 -13.7462 -13.6444 -13.2611 -13.0671 -12.8859 -12.7660 -12.6344 -12.1527 -12.1079 -11.8869 -11.8177 -11.6419 -11.5299 -11.2636 -11.1935 -11.1363 -10.9928 -10.6304 -10.3493 -10.1563 -9.8930 -9.6375 -8.9490 1.2170 1.3462 1.9996 2.6996 2.9924 3.1342 3.2263 3.2639 3.3528 3.9365 4.0795 4.1574 4.2589 4.3556 4.4346 4.6301 4.7943 4.9172 4.9438 5.1146 5.2154 5.3069 5.4944 5.5663 5.8032 5.8112 5.8603 6.0032 6.1315 6.3030 6.4527 6.5345 6.6727 6.8447 6.9147 7.0575 7.1711 7.2567 7.3184 7.4021 7.5149 7.6953 7.7470 7.8657 8.0641 8.1659 8.2887 8.4170 8.6306 8.6764 8.8348 8.9527 9.0605 9.1357 9.1659 9.3091 9.3894 9.5883 9.7459 9.8554 9.9255 10.1093 10.2912 10.3886 10.6587 10.7004 10.8742 10.9925 11.0415 11.1814 11.3013 11.3489 11.5262 11.5840 11.6926 11.8008 11.8816 11.9965 12.0888 12.2148 12.3033 12.3637 12.4560 12.5899 12.7494 12.9355 12.9920 13.0934 13.1805 13.3477 13.4016 13.4197 13.6081 13.7510 13.8423 13.8985 13.9648 14.0360 14.1216 14.2349 14.3039 14.3561 14.4489 14.5469 14.6298 14.7043 14.7134 14.8416 14.9382 15.0120 15.2480 15.2575 15.3144 15.3467 15.5274 15.6848 15.7459 15.8155 15.9992 16.0985 16.1779 16.2720 16.3794 16.5044 16.5353 16.6492 16.8365 17.0053 17.3176 17.3655 17.4355 17.5744 17.7789 17.9972 18.1620 18.3084 18.3365 18.5213 18.6161 18.8100 18.8430 18.9648 19.1685 19.4596 19.6266 19.7282 19.8744 20.0250 20.1020 20.3934 20.5284 20.6830 20.8269 20.9249 21.0554 21.2041 21.4112 21.6115 21.8400 21.9514 22.2107 22.2206 22.4298 22.4887 22.5636 22.6919 22.8977 23.0777 23.2614 23.3159 23.5530 23.7163 23.8509 24.0562 24.2082 24.3976 24.4276 24.6157 24.8716 24.9904 25.2051 25.2662 25.4912 25.6075 25.7766 26.0456 26.1300 26.3467 26.4910 26.7113 26.8131 27.0660 27.1768 27.3135 27.4157 27.5805 27.8416 27.8908 28.3117 28.4147 28.5618 28.6493 28.7054 28.9930 29.0609 29.2086 29.3914 29.4164 29.5698 29.6357 29.7200 29.8368 29.9565 30.0662 30.2906 30.4374 30.6490 30.9205 31.1511 31.3222 31.4660 31.5583 31.6791 31.8157 31.9417 32.1085 32.1348 32.3249 32.4724 32.6766 32.8369 32.9231 33.1304 33.2508 33.4474 33.6496 33.7286 33.9185 33.9965 34.0274 34.1458 34.3402 34.6758 34.7485 34.9255 35.1708 35.2510 35.5737 35.7129 35.8107 35.8222 35.9374 36.3156 36.4032 36.6390 36.7590 36.8951 37.0379 37.2566 37.3416 37.4474 37.6242 37.7132 37.7828 38.0671 38.1315 38.2519 38.3515 38.7179 38.7947 38.9114 39.2905 39.3924 39.6196 39.7594 39.8176 39.9047 40.0170 40.1083 40.2148 40.3472 40.5713 40.6737 40.7439 40.8950 41.0623 41.1814 41.3652 41.4362 41.6716 41.7858 41.8791 42.0532 42.2836 42.4008 42.4562 42.6275 42.8030 43.0426 43.1579 43.2257 43.2992 43.4135 43.5948 43.7328 43.8353 44.0449 44.1902 44.3006 44.3592 44.4532 44.7239 44.8910 45.0277 45.1086 45.2753 45.4389 45.5365 45.7155 45.8196 45.9783 46.1845 46.3001 46.5057 46.6950 47.0843 47.2210 47.3291 47.3880 47.4677 47.7398 47.9175 48.1422 48.2743 48.4174 48.5677 48.8077 48.8549 49.0993 49.3733 49.4178 49.5457 49.6824 49.8066 50.0714 50.2358 50.5286 50.5569 50.9587 51.0771 51.3129 51.4139 51.5655 51.8437 52.2114 52.2811 52.3481 52.4978 52.6698 52.9655 53.0544 53.2140 53.4051 53.6170 53.7827 54.1616 54.2573 54.5103 54.9845 55.1647 55.4500 55.7399 56.0858 56.4385 56.5453 56.8789 57.1912 57.2283 57.3042 57.6583 58.0167 58.1302 58.3112 58.3518 58.5075 59.0214 59.3079 59.5454 59.5775 59.6354 59.9579 60.0485 60.2375 60.3220 60.8614 61.0330 61.2500 61.4934 61.7109 62.0880 62.1934 62.6249 62.9218 63.0585 63.2258 63.2933 63.5679 63.8696 63.8938 64.3049 64.3851 64.6719 65.1403 65.4378 65.4932 65.7709 65.9200 66.0799 66.3085 66.4201 66.6084 67.0780 67.3270 67.8538 68.0207 68.2254 68.2897 68.7278 69.0135 69.4152 69.7648 70.0126 70.1927 70.5936 70.6687 70.8991 71.1469 71.2994 71.7259 72.0105 72.4252 72.5778 73.0060 73.2123 73.2602 73.5560 73.9639 74.1335 74.5406 74.6887 74.9055 74.9329 75.0241 75.2383 75.5055 75.6436 76.1699 76.4203 76.6581 76.9618 77.0814 77.1795 77.3039 77.3607 77.7261 77.8632 78.0528 78.1201 78.3744 78.4531 78.5858 78.7561 78.9864 79.1428 79.2806 79.4209 79.6823 79.8671 79.9187 80.0816 80.2396 80.4464 80.7797 80.9265 81.0413 81.0836 81.1580 81.3900 81.6243 81.6403 81.9861 82.0520 82.2562 82.2942 82.6300 82.6553 82.8072 82.8386 82.9536 83.1820 83.2483 83.3484 83.5248 83.8802 83.9861 84.1585 84.4235 84.5950 84.6626 84.8285 84.8491 85.2199 85.3368 85.3747 85.4720 85.6623 85.6995 85.9353 86.0941 86.2577 86.4600 86.5832 86.7130 86.9317 87.0292 87.1305 87.2761 87.4831 87.6889 88.0905 88.1193 88.2098 88.3751 88.5274 88.6372 88.7948 88.8660 89.0962 89.1978 89.3030 89.3693 89.4644 89.6280 89.7176 89.9246 90.1215 90.3054 90.4541 90.6266 90.7676 90.8424 91.0123 91.1363 91.3434 91.4776 91.6086 91.6431 91.6983 91.9814 92.2451 92.4315 92.4656 92.7705 92.8778 93.1206 93.1918 93.3575 93.4654 93.5338 93.5679 93.8488 94.0439 94.1546 94.2395 94.3735 94.5946 94.6368 94.6588 94.8424 95.1210 95.3592 95.3895 95.6186 95.7634 95.8316 96.0342 96.1096 96.5308 96.6368 96.7174 96.9122 97.1085 97.2755 97.4580 97.6391 97.7644 97.8733 98.0207 98.2335 98.4952 98.5398 98.9212 98.9579 99.0684 99.1616 99.2523 99.3519 99.4629 99.6131 99.7202 99.9062 100.0048 100.1563 100.2404 100.6239 100.8740 101.0816 101.1865 101.2335 101.3744 101.4994 101.9286 101.9776 102.1148 102.3374 102.5124 102.7855 102.9215 103.1361 103.2486 103.3200 103.5105 103.6321 103.7536 103.8372 104.1119 104.4611 104.5608 104.6203 104.8995 105.0469 105.1157 105.2125 105.5172 105.6516 105.8080 106.0983 106.1578 106.3881 106.4864 106.6263 106.8189 106.9199 107.0794 107.2591 107.4752 107.6267 107.7766 107.9650 108.0375 108.3033 108.3851 108.4644 108.7602 108.9150 109.0552 109.1624 109.2989 109.3893 109.5634 109.7342 109.9202 109.9942 110.2560 110.5678 110.6947 110.7108 110.9151 111.1216 111.2452 111.6092 111.6643 111.7399 111.9172 111.9626 112.1604 112.2235 112.6148 112.7834 112.9630 113.1741 113.3074 113.6880 113.8266 113.9426 114.1097 114.1509 114.4819 114.6668 114.7777 114.9064 115.1115 115.1277 115.2031 115.4162 115.5918 115.8055 116.0122 116.0411 116.3022 116.3269 116.6758 116.8574 116.9048 117.0629 117.2713 117.5457 117.6066 117.7764 117.8368 118.0330 118.0675 118.2445 118.6215 118.7559 118.8182 118.9235 119.2143 119.3346 119.4026 119.6135 119.8274 119.9810 120.0417 120.2206 120.4572 120.6138 120.9040 121.0340 121.1731 121.3770 121.6805 121.8203 121.9054 122.2469 122.4334 122.5895 122.6557 122.9231 123.1569 123.2398 123.4212 123.6921 123.7853 124.0128 124.5205 124.7948 125.0512 125.1643 125.5878 125.7856 125.9930 126.2135 126.4752 126.8299 126.9718 127.2452 127.4867 127.5434 127.9610 128.0301 128.2921 128.5029 128.8142 128.8454 129.0667 129.1836 129.4949 129.8991 130.0929 130.1746 130.5650 130.8031 130.8749 130.9413 131.0259 131.1991 131.4604 131.7247 131.8081 132.0193 132.1100 132.3189 132.6260 132.8283 132.8702 133.0073 133.1950 133.3038 133.5637 133.7513 134.0071 134.1918 134.2755 134.7556 134.8479 135.0287 135.0632 135.5291 135.7415 136.1149 136.2251 136.4394 136.7021 136.9544 137.1865 137.2388 137.6231 138.0042 138.2060 138.4128 138.4668 138.6616 138.9520 139.0257 139.4295 139.6524 139.8337 140.1292 140.2571 140.4134 140.5585 140.7446 141.1263 141.1951 141.3616 141.6768 141.9196 142.3395 142.4741 142.5800 142.9959 143.2109 143.6112 143.9253 144.0895 144.4099 144.7738 145.4281 145.5102 145.5664 145.7774 146.0956 146.2036 146.4821 146.5700 146.6276 146.8431 147.2665 147.5715 147.7464 147.8241 148.0847 148.3815 148.5956 148.6727 149.1607 149.3019 149.4820 149.7029 149.8537 150.2505 150.3575 150.3950 150.8839 151.1475 151.5954 151.7272 151.9239 152.1479 152.3599 152.7683 153.1368 153.5737 153.7254 154.1549 154.5015 154.6124 154.9304 154.9923 155.2490 155.4351 155.7309 155.9273 156.0515 156.3437 156.5764 156.9127 157.3479 157.4457 157.7032 157.8138 158.1201 158.4805 158.5975 158.7454 159.1559 159.4503 159.8692 160.1572 160.5301 160.6366 160.9789 161.4275 161.6516 162.2422 162.6079 162.8130 163.0853 163.4243 164.4436 165.3357 165.8690 168.6165 169.6564 171.1329 171.6718 172.8531 176.3956 178.6685 182.3249 183.2806 186.1431 186.8262 189.3462 193.6866 196.9801 199.0161 204.8260 210.2912 221.6843 223.0157 223.6012 227.4194 229.7265 294.9703 297.5118 312.6880 617.7808 627.6175 628.1924 633.4070 634.5537 635.3728 636.6822 637.5459 639.8994 640.6914 643.1848 643.9172 644.4449 645.2611 647.0952 649.2446 650.3235 655.8932 713.3385 879.3216 885.0750 902.8142 1212.2108 -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 -0.078874 -0.374429 0.149472 -0.317824 -0.322659 0.478862 -0.061308 -0.027017 -0.223715 -0.208173 -0.025090 -0.340935 -0.192723 -0.250013 -0.280579 0.021076 0.016539 -0.233062 -0.198146 -0.113930 -0.121286 0.033201 0.089871 0.069151 0.095328 0.085008 0.085161 0.086753 0.083082 0.031016 0.139258 0.145639 0.106020 0.115168 0.214612 0.083593 0.083501 0.078396 0.086161 0.086830 0.084826 0.154155 0.172487 0.109874 0.127097 0.121381 0.136241 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 17.0789 8.3744 6.8505 7.3178 7.3227 5.5211 6.0613 6.0270 6.2237 6.2082 6.0251 6.3409 6.1927 6.2500 6.2806 5.9789 5.9835 6.2331 6.1981 6.1139 6.1213 5.9668 5.9101 0.9308 0.9047 0.9150 0.9148 0.9132 0.9169 0.9690 0.8607 0.8544 0.8940 0.8848 0.7854 0.9164 0.9165 0.9216 0.9138 0.9132 0.9152 0.8458 0.8275 0.8901 0.8729 0.8786 0.8638 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 -0.0789 -0.3744 0.1495 -0.3178 -0.3227 0.4789 -0.0613 -0.0270 -0.2237 -0.2082 -0.0251 -0.3409 -0.1927 -0.2500 -0.2806 0.0211 0.0165 -0.2331 -0.1981 -0.1139 -0.1213 0.0332 0.0899 0.0692 0.0953 0.0850 0.0852 0.0868 0.0831 0.0310 0.1393 0.1456 0.1060 0.1152 0.2146 0.0836 0.0835 0.0784 0.0862 0.0868 0.0848 0.1542 0.1725 0.1099 0.1271 0.1214 0.1362 1.2273 2.0756 3.2871 2.8182 3.0376 3.7168 3.8101 3.8151 3.9407 3.9632 3.9277 3.9273 3.7987 3.9456 3.9346 3.5876 4.0808 3.9853 4.0275 4.0270 4.0069 4.0475 3.9168 1.0347 1.0145 1.0098 1.0059 1.0095 1.0166 1.0091 1.0055 0.9913 1.0039 1.0252 1.0529 1.0084 1.0061 1.0198 1.0093 1.0045 1.0035 1.0125 0.9854 1.0139 1.0163 1.0136 1.0022 1.2273 2.0756 3.2871 2.8182 3.0376 3.7168 3.8101 3.8151 3.9407 3.9632 3.9277 3.9273 3.7987 3.9456 3.9346 3.5876 4.0808 3.9853 4.0275 4.0270 4.0069 4.0475 3.9168 1.0347 1.0145 1.0098 1.0059 1.0095 1.0166 1.0091 1.0055 0.9913 1.0039 1.0252 1.0529 1.0084 1.0061 1.0198 1.0093 1.0045 1.0035 1.0125 0.9854 1.0139 1.0163 1.0136 1.0022 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0082 1.0582 0.9810 1.0240 0.8739 1.3110 0.1081 1.5897 1.6009 1.3700 0.9297 0.9609 0.7677 0.9277 0.9570 0.9842 0.9194 0.8703 1.0183 0.9443 1.0038 1.0226 1.0385 1.0101 0.9753 0.9352 1.0028 0.9967 1.0241 0.8343 1.0091 1.0287 0.9811 1.0008 0.9861 1.0012 0.9968 0.9892 1.3570 1.3603 0.9641 1.4634 0.9599 1.4732 0.9866 1.4039 0.9727 1.3840 0.9725 0.9820 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 -0.029227326 -1400.168450319219 -45.56731 44.22129 -1.34602 2.92431 -2.08510 0.83921 -2.89169 2.49636 -0.39534 1.63473 4.15515