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 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 H 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 5 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;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 1269 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 942 ENuc 2168.7794533831 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 7.248e-06 Time for diagonalization 0.672 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.327 sec Total time needed 1.002 sec 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 1 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;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 8 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1817.01668260 2168.77945338 -3985.79613598 -6802.54626451 2816.75012853 -3628.94058778 1811.92390518 2.00281070 88.999916709784 88.999916709784 177.999833419568 -128.816450208735 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6313 -2765.5991 -524.2281 -524.0497 -394.7617 -392.8875 -391.9718 -283.3400 -282.1387 -282.0310 -281.4862 -281.4039 -281.2394 -281.2347 -280.7574 -280.6327 -280.5960 -280.5569 -280.5066 -279.8922 -279.8100 -279.5421 -260.9308 -260.9010 -199.7689 -199.7413 -199.5340 -199.5253 -199.5072 -199.4896 -33.9564 -32.8004 -31.0651 -28.5043 -27.9369 -27.4656 -26.3952 -26.1343 -25.6476 -24.7681 -24.0079 -23.5845 -23.0471 -22.0929 -21.0458 -20.5000 -20.2881 -19.9872 -19.4582 -19.0896 -19.0096 -18.0157 -17.8634 -17.2066 -16.9203 -16.3751 -16.1922 -15.9972 -15.6619 -15.4230 -15.2524 -14.9882 -14.8885 -14.7249 -14.5523 -14.2917 -14.0321 -14.0027 -13.8289 -13.7411 -13.5125 -13.1627 -13.0157 -12.6438 -12.4152 -12.3279 -12.0297 -11.8430 -11.6087 -11.5728 -11.4795 -11.3206 -10.6406 -10.5269 -10.1217 -10.0283 -9.8164 -9.6374 -9.3333 0.7610 0.8469 2.2685 2.4180 2.7873 3.2484 3.3132 3.5236 3.6145 3.7176 4.1164 4.2497 4.3479 4.3669 4.4695 4.6008 4.7979 4.8407 5.0165 5.0536 5.1945 5.3217 5.4384 5.5311 5.6574 5.8547 5.9448 6.1693 6.3419 6.5782 6.6857 6.7427 7.0086 7.0264 7.2308 7.4325 7.5475 7.6962 7.8490 7.9022 8.0235 8.2511 8.3704 8.3764 8.4349 8.5492 8.6466 8.9316 9.0451 9.1250 9.1601 9.3380 9.3813 9.5744 9.7536 10.1759 10.2796 10.3940 10.4571 10.7178 10.8227 10.9358 10.9727 11.1169 11.2560 11.4729 11.5788 11.6280 11.7370 11.7707 11.9570 12.0600 12.1110 12.1613 12.2365 12.3799 12.5008 12.6032 12.7190 12.8879 12.9184 13.0080 13.1269 13.2115 13.3214 13.4390 13.5911 13.6336 13.8246 13.9833 14.0450 14.1135 14.1410 14.2380 14.2468 14.4264 14.4431 14.5252 14.7768 14.8289 14.9188 14.9817 15.2159 15.2741 15.4216 15.6628 15.7520 15.8767 16.1372 16.2458 16.3254 16.4000 16.5134 16.5861 16.7030 16.8697 17.0663 17.1562 17.4364 17.6270 17.7306 17.7763 17.9969 18.1482 18.1924 18.4335 18.5965 18.6777 18.9869 19.0954 19.3649 19.4009 19.8183 19.8771 20.0537 20.3049 20.3785 20.5252 20.6588 20.7526 21.1382 21.2819 21.3763 21.5520 21.6908 21.7535 21.8918 21.9647 22.1323 22.4005 22.5864 22.8190 22.9759 23.0483 23.4253 23.4547 23.5798 23.7618 24.0083 24.3116 24.4043 24.5588 24.8061 24.9581 25.0342 25.1524 25.4578 25.6381 26.0464 26.2277 26.3617 26.5428 26.7383 26.8876 27.0533 27.2437 27.4453 27.6742 27.7915 27.9383 28.1554 28.3742 28.4232 28.6110 28.8764 28.9650 29.0774 29.2587 29.3325 29.5026 29.8132 30.0277 30.1408 30.2130 30.3965 30.5060 30.6206 30.9542 31.0167 31.1940 31.4328 31.6616 31.8679 32.1101 32.1667 32.3209 32.4973 32.7574 33.0489 33.1285 33.2786 33.6626 33.7048 33.9498 34.1217 34.2205 34.4042 34.7001 34.8355 35.0148 35.1386 35.1677 35.5049 35.7692 36.0698 36.2722 36.4181 36.6547 36.6574 36.8374 36.9912 37.0103 37.3416 37.5122 37.6812 37.7818 37.9105 38.1739 38.2982 38.4420 38.6294 38.9291 39.1226 39.2384 39.2687 39.4739 39.6823 39.9593 40.0051 40.4729 40.5626 40.7382 40.8145 40.9969 41.3437 41.5113 41.5500 41.6854 41.7638 41.9730 42.1517 42.2770 42.3066 42.3812 42.5546 42.8650 42.9271 43.0437 43.1674 43.3076 43.4374 43.7014 43.7758 43.9840 44.1651 44.4279 44.6332 44.7837 44.9843 45.0400 45.4032 45.5012 45.8102 45.8434 45.9821 46.1727 46.2683 46.4865 46.7269 46.8512 46.9517 47.0726 47.2825 47.6782 47.9057 48.2192 48.3083 48.4230 48.6067 48.8371 49.1774 49.4368 49.4967 49.9357 50.2256 50.3967 50.5580 51.0161 51.2342 51.3917 51.5404 51.5844 51.8909 52.1378 52.2771 52.5612 52.5995 52.7656 52.8874 53.2688 53.4748 53.5659 53.9055 54.0091 54.3681 54.8441 54.9949 55.4782 55.6146 55.7248 55.9444 56.0703 56.5208 56.7186 56.8703 57.3373 57.6780 57.9109 58.0786 58.1783 58.2048 58.3712 58.4804 59.0468 59.1888 59.2125 59.4052 59.5687 59.6960 59.8826 59.9133 60.3024 60.7090 60.9411 61.0510 61.1918 61.5314 61.7372 61.8689 62.2811 62.4787 62.7375 62.7734 63.1768 63.6491 63.7732 64.0024 64.2955 64.4386 64.6379 64.7313 65.0135 65.2338 65.4421 65.5519 65.8580 66.0203 66.2785 66.4828 66.6151 66.8351 66.9640 67.1376 67.8295 68.0473 68.2885 68.4699 68.5383 68.9676 69.5574 69.8397 70.1064 70.2774 70.5012 71.2756 71.3973 71.8733 72.0165 72.3827 72.7051 72.9271 73.1471 73.3694 73.6822 73.7947 74.0148 74.3155 74.6296 74.7443 75.1367 75.3870 75.6669 76.0674 76.3431 76.3865 76.9607 77.0937 77.4718 77.6858 77.7820 78.0568 78.2099 78.2428 78.4101 78.6684 78.8861 78.9991 79.3538 79.3838 79.6951 79.7980 79.9274 80.1509 80.3393 80.4171 80.6408 80.8119 81.0213 81.1525 81.3342 81.5092 81.6811 81.9788 82.1103 82.3531 82.4187 82.4743 82.7206 82.7927 83.0523 83.2363 83.4666 83.5472 83.6870 83.7999 83.9465 84.2504 84.4241 84.7830 84.8559 85.1178 85.1948 85.3595 85.6135 85.9164 86.1805 86.3026 86.4276 86.5329 86.6261 86.7436 86.8741 87.2461 87.3193 87.4906 87.6291 87.8413 87.8703 88.0869 88.2180 88.3341 88.6250 88.7978 88.8974 88.9465 89.2171 89.3323 89.4182 89.6845 89.7778 89.8809 89.9502 90.1604 90.3203 90.4385 90.5548 90.8817 91.1565 91.2254 91.4957 91.5839 91.7585 91.8371 92.0832 92.2528 92.5777 92.6690 92.9350 93.3288 93.5771 93.7696 93.8111 93.9930 94.3138 94.3361 94.4466 94.6521 94.9086 95.2394 95.4386 95.4754 95.8201 95.9736 96.2418 96.3410 96.5237 96.7661 97.0303 97.1799 97.3903 97.6459 97.9085 98.1239 98.2296 98.4225 98.6212 98.8477 99.0687 99.2042 99.5311 99.5837 99.7100 100.0500 100.3565 100.7289 100.8030 100.8638 101.0878 101.1775 101.5262 101.6414 101.9184 102.1398 102.2630 102.4073 102.5226 102.7613 102.9757 103.0181 103.2005 103.3609 103.5158 103.7073 104.0447 104.0576 104.2667 104.3963 104.5484 104.6568 104.9487 105.3153 105.6933 105.7226 105.8910 106.2962 106.3459 106.4778 106.6990 106.8662 107.0628 107.2175 107.4029 107.4320 107.8035 108.0006 108.1564 108.3395 108.6100 108.6566 108.8201 108.9643 109.1298 109.3409 109.6647 109.9016 109.9517 110.2664 110.3765 110.5442 110.8579 111.0672 111.2052 111.4730 111.5579 111.7864 112.0195 112.3773 112.5240 112.6789 112.8621 112.9256 113.2524 113.4542 113.5917 113.8378 114.1106 114.5260 114.6316 114.8056 115.0146 115.2908 115.4292 115.5093 115.6614 115.8524 116.0493 116.2816 116.4075 116.7791 117.0001 117.1570 117.2563 117.6498 117.7687 117.8757 118.0914 118.1496 118.4346 118.6142 118.9709 119.2314 119.7004 119.7183 119.9008 120.3850 120.5223 120.6733 120.8453 121.3522 121.5609 121.7349 121.8945 122.0156 122.0513 122.4584 122.9032 123.2555 123.4837 123.6676 123.9776 124.3402 124.5433 125.1544 125.2550 125.5217 126.0659 126.3009 126.4095 126.9298 127.4572 127.6506 127.9526 128.4228 128.5359 128.8687 129.1061 129.6688 130.0080 130.1984 130.2800 130.7797 131.0571 131.2595 131.3649 131.5222 131.6843 132.0635 132.4022 132.7520 132.8679 133.3252 133.4617 133.5671 133.7729 133.9303 134.1420 134.5490 134.7070 135.0327 135.1539 135.4996 135.6891 135.8747 135.9948 136.3367 136.5267 136.8645 137.1751 137.3321 137.4240 137.6778 138.1372 138.6303 138.7879 139.0533 139.3948 139.4546 140.1495 140.3065 140.6615 141.0425 141.3845 141.5436 142.1774 142.2505 142.5876 142.6675 143.1326 143.5625 143.6861 144.0916 144.4415 144.6153 144.7645 145.3704 145.7840 146.3990 146.6973 146.9220 147.1783 147.3735 147.5021 147.7190 148.2002 148.4790 148.6926 148.9751 149.2605 149.4505 149.7333 150.3865 150.4773 151.1762 151.3373 151.7210 151.8121 152.3173 152.6334 153.0160 153.3049 153.4591 153.7087 153.7510 154.2906 154.3348 154.5946 154.7448 155.3609 155.6145 155.7419 156.4240 156.6844 156.9874 157.2547 157.4465 157.6569 158.2382 158.3989 158.6277 158.9760 159.1673 159.3592 159.6158 160.0823 160.2530 161.0838 161.9094 163.0876 163.7797 164.9575 166.3859 167.7710 168.2189 168.8363 169.9227 170.7790 171.7838 172.4128 174.4914 175.0390 176.0748 177.8522 178.7500 183.5352 188.9553 189.5754 190.6477 192.9444 195.3534 196.8725 198.5155 201.1799 204.6341 206.0646 208.6407 221.2823 222.6878 222.7519 223.1464 224.1470 224.5339 227.1521 227.9776 229.0355 230.3277 294.5632 295.7919 297.1261 299.8074 312.2992 313.2705 612.3921 622.2436 628.3922 631.9972 633.7194 634.3903 635.2014 639.4353 640.4070 640.5172 642.2314 643.2918 646.2529 649.5889 651.4310 713.3924 718.1759 877.9429 883.0071 901.9570 1215.8285 1219.2658 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 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 H -0.057305 -0.063088 -0.363283 -0.333128 0.112197 -0.299060 -0.338061 0.585859 0.189767 -0.048315 -0.181240 -0.124905 -0.175065 -0.113886 -0.031680 -0.130237 -0.254195 -0.144648 -0.168253 0.034834 0.109655 0.053909 0.097797 0.081222 0.104206 0.079057 0.074276 0.122812 0.140069 0.076223 0.055847 0.146360 0.074256 0.090850 0.082284 0.113733 0.127564 0.143777 0.129796 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 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 H 17.0573 17.0631 8.3633 8.3331 6.8878 7.2991 7.3381 5.4141 5.8102 6.0483 6.1812 6.1249 6.1751 6.1139 6.0317 6.1302 6.2542 6.1446 6.1683 5.9652 5.8903 5.9461 0.9022 0.9188 0.8958 0.9209 0.9257 0.8772 0.8599 0.9238 0.9442 0.8536 0.9257 0.9091 0.9177 0.8863 0.8724 0.8562 0.8702 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 1.0000 -0.0573 -0.0631 -0.3633 -0.3331 0.1122 -0.2991 -0.3381 0.5859 0.1898 -0.0483 -0.1812 -0.1249 -0.1751 -0.1139 -0.0317 -0.1302 -0.2542 -0.1446 -0.1683 0.0348 0.1097 0.0539 0.0978 0.0812 0.1042 0.0791 0.0743 0.1228 0.1401 0.0762 0.0558 0.1464 0.0743 0.0909 0.0823 0.1137 0.1276 0.1438 0.1298 1.2610 1.2426 2.0114 2.0390 3.3528 2.8814 3.0592 3.8565 3.8194 3.9577 3.9815 3.7978 3.5907 3.8993 4.0293 3.9353 3.9326 4.0770 4.0570 4.0796 3.9287 4.0603 0.9984 0.9949 0.9967 1.0179 1.0085 1.0271 1.0111 1.0069 1.0104 1.0235 1.0028 1.0062 1.0031 1.0285 1.0136 1.0116 1.0012 1.2610 1.2426 2.0114 2.0390 3.3528 2.8814 3.0592 3.8565 3.8194 3.9577 3.9815 3.7978 3.5907 3.8993 4.0293 3.9353 3.9326 4.0770 4.0570 4.0796 3.9287 4.0603 0.9984 0.9949 0.9967 1.0179 1.0085 1.0271 1.0111 1.0069 1.0104 1.0235 1.0028 1.0062 1.0031 1.0285 1.0136 1.0116 1.0012 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1025 1.0248 1.0035 0.9128 1.0148 0.9544 1.0640 0.8990 1.3040 0.1060 1.6364 1.6201 1.3661 0.8716 0.8284 0.8907 0.9493 0.9916 1.0226 0.9726 0.9449 1.0019 0.9972 0.9885 1.0014 1.3047 1.3234 0.9375 1.0025 1.0009 1.4492 1.4732 0.9544 0.9897 0.9960 0.9930 1.3984 0.9590 1.4020 0.9701 0.9642 0.9754 0 14 1 20 2 7 2 8 3 7 3 9 4 5 4 11 4 19 5 19 5 21 6 19 6 21 7 11 7 12 8 9 8 10 8 22 9 23 9 24 10 13 10 25 10 26 11 27 11 28 12 14 12 15 13 16 13 29 13 30 14 17 15 18 15 31 16 32 16 33 16 34 17 20 17 35 18 20 18 36 19 37 21 38 -0.022023109 -1817.038705710506 -25.10365 24.14676 -0.95689 22.02311 -23.08881 -1.06570 -9.78151 9.26487 -0.51664 1.52259 3.87012