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 Cl Cl Cl O O 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 H 1 1 1 2 2 3 3 3 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 5 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;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 1309 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 194 Dim 970 ENuc 2449.8392380302 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 8.098e-06 Time for diagonalization 0.391 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.250 sec Total time needed 0.647 sec 17 17 17 8 8 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 1 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;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 8 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -2276.63914684 2449.83923803 -4726.47838487 -7998.16064554 3271.68226066 -4547.51087379 2270.87172695 2.00253974 97.000128978847 97.000128978847 194.000257957694 -149.628244143293 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.8716 -2765.8331 -2765.6642 -524.7263 -523.0369 -394.3539 -393.8704 -392.0280 -283.8225 -282.3984 -282.1831 -282.1629 -282.0874 -281.6406 -281.2132 -281.1114 -281.0337 -280.7735 -280.7670 -280.5635 -280.1181 -280.0498 -279.6371 -261.1688 -261.1315 -260.9622 -200.0089 -199.9728 -199.8021 -199.7737 -199.7608 -199.7340 -199.7237 -199.5633 -199.5572 -33.0971 -32.8412 -31.0885 -29.5181 -28.7081 -27.7150 -27.5108 -27.4256 -25.7898 -25.2240 -24.6393 -23.8234 -23.7676 -23.3395 -22.6013 -21.6961 -20.5013 -20.2421 -19.8806 -19.8095 -19.3407 -18.5824 -18.3287 -17.7120 -17.5715 -17.0515 -16.5790 -16.2412 -16.0119 -15.8062 -15.4898 -15.3804 -15.2639 -15.1934 -15.1016 -14.8803 -14.6085 -14.3943 -14.2327 -14.0444 -13.9752 -13.9260 -13.5687 -13.3828 -13.3067 -13.0799 -12.7447 -12.6743 -12.5464 -12.1688 -11.8909 -11.8007 -11.4608 -11.3991 -11.1866 -10.8965 -10.3303 -10.1704 -9.7599 -9.6605 -9.1143 -8.9836 0.6344 0.9314 1.4406 1.7719 2.7410 3.1383 3.1939 3.2806 3.4007 3.6078 3.7754 3.8534 4.1536 4.2749 4.3441 4.3601 4.6369 4.7635 4.8099 4.9273 5.0334 5.1059 5.2586 5.4394 5.5809 5.6789 5.7034 5.8308 5.9861 6.3259 6.5011 6.7414 6.8945 7.0438 7.0831 7.2417 7.2957 7.4681 7.5675 7.8369 7.9199 8.1227 8.2318 8.2660 8.3007 8.3963 8.4740 8.6650 8.7698 8.9787 9.0628 9.1688 9.2607 9.4447 9.5711 9.6326 9.7550 9.9294 10.0561 10.1610 10.2106 10.2934 10.5503 10.6397 10.8190 10.9593 11.0960 11.2551 11.3857 11.4491 11.6106 11.7301 11.8099 11.9712 12.0572 12.1250 12.1458 12.3893 12.3990 12.6100 12.6223 12.7043 12.7950 13.0248 13.1582 13.1731 13.2976 13.3358 13.4748 13.6814 13.7195 13.8815 13.8961 13.9794 14.0079 14.1800 14.2246 14.3454 14.4498 14.5033 14.6565 14.7327 14.7579 14.8479 14.9709 15.0392 15.2731 15.4244 15.4518 15.6127 15.7463 15.9498 16.0288 16.0876 16.2321 16.3897 16.4962 16.6173 16.9173 17.0066 17.0991 17.1619 17.2854 17.3879 17.5926 17.6322 17.8908 17.9711 18.0887 18.3943 18.4760 18.6407 18.7977 18.9316 19.0102 19.1534 19.4323 19.7726 19.9545 20.0376 20.1671 20.4133 20.5153 20.7545 20.7818 20.9915 21.1731 21.4223 21.5095 21.6345 21.7338 21.8498 21.9946 22.1009 22.2275 22.2744 22.4087 22.6738 22.7634 22.9747 23.0953 23.2690 23.4710 23.6465 23.6959 23.8395 23.9550 24.1726 24.2521 24.6182 24.8738 24.9648 25.0345 25.4234 25.6672 25.7371 26.1617 26.2106 26.3861 26.5121 26.8176 27.0159 27.2851 27.2962 27.6616 27.9585 27.9757 28.3037 28.4750 28.5369 28.6701 28.7975 28.9422 29.0495 29.1953 29.3619 29.5904 29.7179 29.8763 30.0839 30.1340 30.2254 30.4150 30.4765 30.6040 30.6656 30.8690 31.0923 31.2907 31.6170 31.7121 31.8069 31.9967 32.2604 32.4466 32.7004 32.8382 32.9079 33.4133 33.5318 33.8223 33.8903 33.9269 34.0547 34.2000 34.2982 34.6160 34.8150 34.9485 35.2553 35.4713 35.5093 35.6943 35.7642 35.9218 36.3596 36.4701 36.6630 36.7240 36.8517 36.8803 37.0128 37.3656 37.5987 37.7322 37.8335 37.9725 38.1287 38.2686 38.6036 38.8159 38.9692 39.2148 39.4771 39.6072 39.6347 39.8596 40.1446 40.3898 40.5097 40.7274 41.0299 41.2286 41.4705 41.6605 41.8802 42.1194 42.1727 42.3081 42.3975 42.5095 42.7403 42.8633 43.0684 43.1527 43.2327 43.4129 43.5561 43.6259 43.8080 43.9674 44.2531 44.3205 44.5601 44.8346 45.1287 45.3611 45.4478 45.5936 45.8476 45.9877 46.1585 46.2128 46.3836 46.4841 46.6168 46.8747 47.0476 47.2716 47.4526 47.6792 47.8016 47.9221 48.1705 48.2826 48.3876 48.6560 48.8933 49.1050 49.2213 49.6619 49.8749 49.9816 50.3106 50.7250 50.7730 51.0244 51.0806 51.2936 51.4988 51.5335 51.7646 51.8452 52.1312 52.1367 52.4004 52.5299 52.6839 52.8289 53.0633 53.3227 53.6087 53.8018 53.9756 54.1936 54.2568 54.4422 54.8078 55.0203 55.2050 55.4735 55.7449 56.1867 56.3127 56.5888 56.7791 56.8763 57.1872 57.3764 57.6013 57.6873 57.9745 58.0454 58.2202 58.3477 58.6547 59.0799 59.1908 59.2336 59.3350 59.4253 59.4645 59.6765 59.9024 59.9563 60.2887 60.5536 60.6866 60.9511 60.9788 61.0838 61.4670 61.7445 62.0647 62.1754 62.4350 62.5305 62.6757 62.8491 63.1692 63.3625 63.6174 63.7471 63.9165 64.0309 64.2105 64.5333 64.7010 64.9699 65.1487 65.4193 65.5425 65.7836 66.0109 66.1030 66.1789 66.2081 66.4010 66.5395 66.7501 66.8408 66.9784 67.6896 67.8254 68.1985 68.4064 68.8185 69.0276 69.2798 69.4516 69.9850 70.4065 70.5333 71.3089 71.5930 71.7900 72.0163 72.4597 72.5958 73.0098 73.3728 73.5957 74.0286 74.1624 74.3997 74.7750 74.8970 75.1789 75.4405 75.5139 75.8867 76.0445 76.3068 76.3844 76.7066 77.1838 77.3525 77.3962 77.5701 78.1605 78.4327 78.6862 78.9516 79.0636 79.1357 79.3313 79.3898 79.7452 79.9128 79.9816 80.2595 80.3132 80.4372 80.9795 81.0412 81.1734 81.2724 81.3341 81.3924 81.6037 81.6238 81.8631 81.9705 82.1278 82.3079 82.5506 82.7001 82.8766 83.1361 83.3130 83.3647 83.3945 83.6032 83.6995 83.8692 84.0144 84.2284 84.3868 84.5448 84.7483 85.0527 85.2892 85.4902 85.5863 85.6561 85.6876 85.9333 86.1358 86.3551 86.6755 86.7926 86.9989 87.0528 87.3045 87.5950 87.8329 87.8952 88.0395 88.1455 88.2411 88.3060 88.4038 88.4945 88.6097 88.8520 88.9097 89.1149 89.2776 89.4643 89.5807 89.5900 89.7058 89.9765 90.0766 90.2311 90.4053 90.5444 90.5818 90.7849 91.0601 91.3883 91.5908 91.7106 91.9617 92.1130 92.2833 92.4720 92.7885 92.8727 93.1508 93.1919 93.2934 93.6859 93.7594 93.8814 94.0421 94.5889 94.8245 95.0720 95.1635 95.5250 95.7305 95.8533 96.0861 96.2064 96.3211 96.5581 96.6659 96.8480 97.0285 97.1247 97.2332 97.4471 97.6116 97.6161 97.8646 97.9590 98.4401 98.6495 98.8044 99.0183 99.4409 99.7218 99.8233 100.0816 100.2880 100.3034 100.6047 100.8434 100.8615 100.9477 101.1677 101.4092 101.5360 101.7747 101.9056 102.3602 102.4355 102.5215 102.6586 102.8482 103.2471 103.3702 103.4793 103.6921 103.9503 104.1015 104.2585 104.5679 104.9142 104.9972 105.1595 105.2447 105.4302 105.7692 105.8804 105.9889 106.1544 106.4768 106.8727 107.2406 107.3682 107.6124 107.7646 107.8777 108.0852 108.4262 108.5993 108.7161 108.8602 109.2346 109.3044 109.6044 109.6724 109.9708 110.4346 110.5631 110.7003 110.9260 111.2480 111.5782 111.7144 111.8671 112.1286 112.1814 112.4058 112.7695 112.9561 113.3372 113.4573 113.6440 113.8140 114.0146 114.1753 114.3891 114.5923 114.7768 114.8776 114.9396 115.0889 115.1518 115.4050 115.6612 116.1002 116.2528 116.4493 116.8620 117.1958 117.2460 117.4724 117.5940 117.7464 117.9386 118.2917 118.6210 118.7033 118.8915 119.0617 119.4701 119.5803 119.8504 120.2298 120.3409 120.6457 120.9006 121.1876 121.3610 121.5473 121.6422 121.9318 122.1275 122.5477 122.5677 122.6845 123.5049 123.5427 123.8499 124.0359 124.6545 124.7090 125.0207 125.5216 125.6394 125.9857 126.5568 127.0676 127.3121 127.7384 127.9037 128.4029 128.5328 128.9630 129.2875 129.9462 130.3138 130.5076 130.7674 130.9435 131.3026 131.5521 131.8351 132.1150 132.4527 132.7643 133.0558 133.3087 133.6961 133.8244 134.0911 134.1759 134.3822 134.6511 135.0635 135.2292 135.3496 135.6732 135.9553 136.0189 136.1902 136.4639 137.0366 137.7216 137.9163 138.3011 138.3892 138.5828 139.1129 139.6037 139.8805 140.0564 140.2387 140.4812 141.2612 141.4280 141.9897 142.5602 142.8055 142.9657 143.1080 143.8025 144.0312 144.5087 144.6450 145.3150 145.6248 145.7245 145.9278 146.1767 146.5397 146.7775 146.9520 147.2357 147.6949 147.8578 148.1751 148.5712 148.8992 149.0677 149.1601 149.5890 149.6863 149.8139 150.2203 150.8015 151.0459 151.1607 151.2003 151.6796 151.7850 152.0280 152.1979 152.6637 152.6879 153.0554 153.3937 153.4902 153.5645 153.8668 154.0859 154.6861 154.8794 155.4271 155.6817 155.9573 156.1780 156.9059 157.2497 157.4715 157.6183 157.8354 158.7087 158.9613 159.3442 159.6357 159.7198 160.3168 161.1416 161.9805 162.3313 163.2051 164.2334 164.4182 166.1295 167.7255 168.4929 169.0984 170.8099 172.1455 172.3530 173.1797 176.2457 176.9837 177.7008 178.0431 180.6903 183.2325 184.5174 186.9431 189.4075 189.6794 193.1936 196.4889 196.7891 198.8674 200.9345 203.9729 221.2405 222.0395 222.5798 222.6632 223.0978 223.3176 223.8516 224.2009 224.3424 227.1370 227.4904 227.7697 228.9467 229.6056 230.8860 294.5005 294.7781 296.7830 297.2297 298.2470 299.2943 311.2260 312.6712 312.9520 606.7114 622.1787 623.2099 629.9231 631.4283 634.4575 637.4786 640.5418 641.7756 642.7742 644.5152 645.6981 646.5079 647.3762 647.6227 713.1382 714.5288 716.4301 883.4387 900.9045 905.3399 1201.3339 1212.5204 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 Cl Cl Cl O O 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 H -0.056764 -0.074118 -0.059296 -0.316632 -0.371847 -0.111168 -0.007496 -0.295530 -0.134286 -0.091881 -0.099360 -0.017967 0.265849 -0.267311 0.227350 -0.168491 0.049439 0.004657 0.013508 -0.091023 -0.099701 -0.100074 0.040936 0.119228 0.101754 0.095957 0.113449 0.061436 0.075862 0.131930 0.101813 0.080035 0.092167 0.099722 0.171548 0.145282 0.131806 0.120404 0.118812 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 Cl Cl Cl O O 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 H 17.0568 17.0741 17.0593 8.3166 8.3718 7.1112 7.0075 7.2955 6.1343 6.0919 6.0994 6.0180 5.7342 6.2673 5.7726 6.1685 5.9506 5.9953 5.9865 6.0910 6.0997 6.1001 5.9591 0.8808 0.8982 0.9040 0.8866 0.9386 0.9241 0.8681 0.8982 0.9200 0.9078 0.9003 0.8285 0.8547 0.8682 0.8796 0.8812 17.0000 17.0000 17.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0568 -0.0741 -0.0593 -0.3166 -0.3718 -0.1112 -0.0075 -0.2955 -0.1343 -0.0919 -0.0994 -0.0180 0.2658 -0.2673 0.2274 -0.1685 0.0494 0.0047 0.0135 -0.0910 -0.0997 -0.1001 0.0409 0.1192 0.1018 0.0960 0.1134 0.0614 0.0759 0.1319 0.1018 0.0800 0.0922 0.0997 0.1715 0.1453 0.1318 0.1204 0.1188 1.2532 1.2370 1.2422 2.0543 2.1254 3.0339 3.2197 3.1368 3.9110 3.9681 3.8767 3.8491 4.3193 3.9358 3.8936 3.8753 4.0423 3.9192 3.8875 4.0984 4.0239 4.0295 3.9636 0.9971 1.0097 1.0057 1.0114 1.0101 1.0130 0.9938 1.0020 1.0064 1.0027 1.0077 1.0259 1.0090 1.0095 1.0181 1.0195 1.2532 1.2370 1.2422 2.0543 2.1254 3.0339 3.2197 3.1368 3.9110 3.9681 3.8767 3.8491 4.3193 3.9358 3.8936 3.8753 4.0423 3.9192 3.8875 4.0984 4.0239 4.0295 3.9636 0.9971 1.0097 1.0057 1.0114 1.0101 1.0130 0.9938 1.0020 1.0064 1.0027 1.0077 1.0259 1.0090 1.0095 1.0181 1.0195 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0678 1.0257 1.0237 0.8619 1.1411 1.9821 0.8550 0.9038 1.2632 0.9892 1.0766 1.1739 1.7321 1.3301 0.9569 0.9943 1.0027 0.9700 0.9927 0.9887 0.9277 0.9994 1.0034 0.9883 0.9731 0.9829 0.9960 0.9938 1.3158 1.3085 1.7114 0.9430 0.9675 1.3947 1.4046 0.9842 1.4021 0.9551 1.3947 0.9588 0 17 1 18 2 22 3 11 3 14 4 12 5 8 5 9 5 12 6 12 6 15 6 16 7 16 7 19 8 10 8 23 8 24 9 11 9 25 9 26 10 13 10 27 10 28 11 29 11 30 13 31 13 32 13 33 14 17 14 18 15 19 15 34 16 35 17 20 18 21 19 36 20 22 20 37 21 22 21 38 -0.023845247 -2276.662992089322 -44.35046 44.17635 -0.17411 -3.45951 1.99401 -1.46551 3.39767 -4.33104 -0.93337 1.74620 4.43848