Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 Cl Cl Cl S N N N N 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 1 1 1 2 3 3 3 3 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 5 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/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 1376 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 1001 ENuc 2683.5741142336 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 7.035e-06 Time for diagonalization 0.325 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.265 sec Total time needed 0.596 sec 17 17 17 16 7 7 7 7 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 1 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/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 cpcm smd true smdsolvent "1-OCTANOL" 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl S N C H 2.3800 2.4900 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.4s) GEPOL surface points 1540 GEPOL Volume 3127.1450 GEPOL Surface-area 1465.5849 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -2653.54406192 2683.57411423 -5337.11817616 -8982.54121923 3645.42304307 -0.02983774 -5300.76502806 2647.22096613 2.00238858 104.999968050217 104.999968050217 209.999936100435 -168.232612997123 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4191 -2765.4097 -2765.2915 -2420.9231 -395.1479 -393.2999 -392.7261 -392.4265 -282.3213 -281.6742 -281.6294 -281.6053 -281.4489 -281.4453 -281.2808 -281.0051 -280.6650 -280.3478 -280.2024 -280.1993 -280.1781 -279.9877 -279.9605 -279.9135 -279.8833 -260.7159 -260.7094 -260.5924 -219.4310 -199.5540 -199.5444 -199.4243 -199.3217 -199.3133 -199.3090 -199.3069 -199.1981 -199.1911 -163.7638 -163.6435 -163.5373 -33.2978 -29.7237 -28.3443 -27.9729 -27.6653 -27.1633 -26.5371 -26.3833 -25.8557 -25.1721 -24.0963 -23.8321 -23.7042 -23.1710 -22.8940 -21.2829 -20.4300 -20.3721 -19.9501 -19.7177 -19.5520 -18.9993 -18.3449 -17.9671 -17.4097 -16.8128 -16.5801 -16.2413 -16.1739 -15.7965 -15.5379 -15.3045 -15.2420 -15.0497 -14.6761 -14.6015 -14.4216 -14.3846 -14.1903 -14.1185 -13.9765 -13.4762 -13.3770 -13.1603 -12.9803 -12.7649 -12.3496 -12.2646 -11.9846 -11.7805 -11.6704 -11.5620 -11.4381 -11.2614 -11.1918 -11.0315 -10.7030 -10.4863 -10.0548 -9.6193 -9.5093 -9.3760 -8.8277 -8.3476 0.6863 1.1509 1.2327 1.5200 1.9290 2.2347 2.5647 2.8988 3.0904 3.3363 3.4172 3.8201 3.8779 3.9604 4.2923 4.4711 4.6376 4.6890 4.7547 4.8934 5.0272 5.1334 5.2860 5.3301 5.4751 5.5842 5.6722 5.8628 6.0088 6.0473 6.2712 6.2946 6.4952 6.6986 6.8241 6.9706 7.1116 7.2886 7.4697 7.5874 7.8355 7.9400 7.9836 8.1003 8.3201 8.3559 8.4686 8.4945 8.7022 8.7639 8.8416 8.9025 9.0403 9.1232 9.2512 9.3442 9.4934 9.6280 9.7335 9.7668 9.9278 10.0975 10.1868 10.2895 10.4913 10.5652 10.6718 10.7456 10.9380 11.0532 11.0873 11.1573 11.2890 11.3278 11.4975 11.5609 11.7639 11.7955 11.8758 12.0026 12.0796 12.1579 12.1919 12.3172 12.3649 12.4634 12.5893 12.6248 12.7050 12.8422 13.0017 13.0801 13.1626 13.2201 13.4089 13.4490 13.4770 13.7283 13.7469 13.8232 13.9474 14.0360 14.0934 14.2391 14.2931 14.4376 14.5719 14.5832 14.6437 14.7552 14.8441 14.9525 15.1188 15.1897 15.4209 15.5413 15.7421 15.8151 15.9597 16.0422 16.2240 16.3239 16.4139 16.5165 16.6112 16.8072 16.8387 17.0487 17.1382 17.2464 17.3317 17.4096 17.5881 17.6516 17.9234 17.9896 18.1235 18.2094 18.3269 18.4860 18.5954 18.7419 18.8050 19.0337 19.1398 19.2699 19.4050 19.5609 19.8447 19.9291 20.2344 20.2961 20.4290 20.5979 20.6737 20.8279 20.9302 20.9929 21.2233 21.2991 21.5503 21.5851 21.7777 21.8946 22.0289 22.0877 22.3718 22.3965 22.5550 22.6477 22.7818 23.0094 23.1262 23.1692 23.3288 23.3826 23.6610 23.7819 23.9298 24.0458 24.1113 24.2758 24.4666 24.5906 24.8779 25.1488 25.5419 25.5779 25.6905 25.8467 26.1775 26.2381 26.3218 26.4458 26.5212 26.7434 26.9315 27.2263 27.5933 27.6746 27.9049 28.0909 28.3507 28.6394 28.7500 28.8302 28.9907 29.0344 29.2367 29.2661 29.4035 29.6804 29.8609 29.9643 30.2325 30.2905 30.4538 30.5600 30.6136 30.8238 30.9589 31.2169 31.2694 31.4177 31.4942 32.0473 32.0727 32.2476 32.5424 32.6868 32.9507 33.0253 33.0668 33.2109 33.7271 33.7790 34.0013 34.0123 34.3100 34.5267 34.6848 35.0757 35.3659 35.6627 35.7416 35.9392 36.1625 36.1887 36.4333 36.4782 36.6146 36.7212 36.7857 37.1048 37.2904 37.4130 37.6216 37.8684 38.0278 38.1019 38.1848 38.2798 38.5603 38.7201 38.8548 39.0976 39.1969 39.3569 39.4182 39.5207 39.6662 39.7427 39.8041 39.9169 39.9838 40.4050 40.6958 40.8060 40.9748 41.0925 41.5762 41.7076 41.9529 42.0479 42.1356 42.3776 42.5711 42.7591 42.7966 42.9193 43.1382 43.3102 43.4857 43.5675 43.7202 43.8131 43.9993 44.0915 44.2771 44.5639 44.8777 44.9551 45.0360 45.1791 45.4234 45.4976 45.7520 45.9348 46.0778 46.2348 46.3316 46.6817 46.7655 46.9174 46.9669 47.0548 47.2381 47.3922 47.4664 47.7115 47.8135 48.1352 48.2393 48.4485 48.5690 48.8036 48.9459 49.1098 49.1947 49.2348 49.4371 49.5428 49.9055 50.0265 50.4097 50.5224 50.6955 50.8589 51.0780 51.1736 51.2333 51.4588 51.5537 51.7688 51.8192 51.9420 52.0036 52.0770 52.2790 52.5356 52.5972 52.8863 52.9646 53.1775 53.2317 53.3781 53.4659 53.6923 53.7744 53.8960 54.3538 54.4801 54.7641 54.8554 54.9640 55.6143 55.6712 55.8433 55.8707 56.1486 56.4395 56.5543 56.6876 56.8179 57.0548 57.2896 57.5740 57.6989 57.9255 57.9840 58.1035 58.4125 58.4718 58.7433 58.8374 59.1981 59.3265 59.4035 59.4802 59.6142 59.8172 59.8846 59.9883 60.0104 60.3884 60.5834 60.7951 61.0241 61.0895 61.4340 61.6911 62.0034 62.2372 62.7098 62.8567 62.9411 63.0070 63.2190 63.4652 63.5182 63.8499 63.9820 64.0487 64.3992 64.5358 64.7691 64.9532 65.0244 65.0520 65.2644 65.2936 65.4159 65.6531 65.7397 65.9139 65.9630 66.1192 66.2658 66.5632 66.7751 66.9002 67.0215 67.3963 67.4851 68.0132 68.2012 68.3720 68.6317 68.7432 68.8461 69.5279 69.8327 70.2342 70.9227 71.4086 72.0619 72.4357 72.7885 73.2152 73.4415 74.0081 74.2734 74.4710 74.5358 74.7253 75.1325 75.3922 75.8659 75.9860 76.1387 76.3495 76.8283 76.9017 77.0844 77.2651 77.6098 77.8399 77.9749 78.1157 78.1682 78.3827 78.7707 79.0636 79.2663 79.4008 79.6006 79.6074 79.9191 80.0768 80.2179 80.3798 80.5575 80.6495 80.8044 80.9125 81.1003 81.1510 81.3515 81.4957 81.7819 81.9655 81.9914 82.0813 82.2985 82.4553 82.6074 82.6593 82.8516 82.9881 83.1814 83.2983 83.3326 83.5299 83.5940 83.7926 83.8480 84.0130 84.2614 84.4665 84.6509 84.7229 85.0737 85.2512 85.4470 85.5884 85.6099 86.0284 86.1896 86.2131 86.3816 86.4522 86.6411 86.9593 87.0439 87.1561 87.4228 87.5540 87.7503 87.9294 88.1152 88.5277 88.6113 88.6969 88.9047 88.9587 89.1556 89.2757 89.4045 89.4982 89.6069 89.7782 89.8850 90.0054 90.2038 90.2885 90.4863 90.5577 90.8760 90.9433 91.2876 91.3449 91.5746 91.7666 91.8391 91.9440 92.1636 92.3411 92.4291 92.5656 92.8382 92.9650 93.0685 93.1896 93.2974 93.6120 93.8440 93.9535 94.0479 94.2708 94.4814 94.7941 94.8663 95.1201 95.1425 95.3171 95.4341 95.7039 95.8126 95.9579 96.2441 96.4303 96.5272 96.8309 96.9659 97.0283 97.4177 97.4341 97.7804 98.0970 98.1908 98.4629 98.5269 98.6387 98.8109 98.9675 99.1036 99.4122 99.4252 99.7459 100.0411 100.1439 100.2800 100.3937 100.4917 100.8459 101.2189 101.6089 101.6631 102.2308 102.3730 102.5277 102.6929 102.7599 102.9869 103.0859 103.3254 103.5545 103.7767 104.0665 104.1809 104.2442 104.4793 104.6147 104.8174 105.2014 105.3830 105.5055 105.7066 105.8237 106.0026 106.2161 106.3735 106.6599 106.6834 106.8470 106.9671 107.2861 107.4729 107.7527 107.8479 108.0233 108.2210 108.3001 108.6972 108.9422 109.0043 109.2249 109.3671 109.4732 109.5551 109.8959 109.9920 110.1233 110.3600 110.4236 110.8087 110.9226 111.3657 111.5706 111.7888 112.0408 112.1938 112.2620 112.5184 112.8908 112.9730 113.1114 113.3687 113.7571 114.0937 114.2712 114.4309 114.7612 114.9098 114.9668 115.3223 115.8486 116.0544 116.1035 116.2998 116.7360 116.8718 117.0561 117.2057 117.3957 117.8617 117.9808 118.0744 118.3297 118.3914 118.5814 118.6484 118.8588 119.0874 119.2219 119.3396 119.6752 119.8586 119.9673 120.2716 120.4495 120.8638 121.0810 121.4286 121.5967 121.7795 121.9417 122.1253 122.7130 122.8335 123.1601 123.4031 123.5894 123.8058 124.1251 125.2518 125.5683 126.4454 126.5059 126.6334 126.8465 127.7921 128.0558 128.1802 128.3036 129.0034 129.4529 130.0600 130.4650 130.5890 130.7318 131.2575 131.4840 131.5108 131.5945 131.8753 131.9657 132.0547 132.3493 132.7063 132.7943 133.0588 133.3769 133.6834 133.7653 133.8609 134.0677 134.2582 134.4619 134.7547 135.1844 135.4815 135.6762 135.9479 136.1101 136.6950 136.9250 137.6941 138.1128 138.2752 138.4579 138.5338 138.8581 139.5146 139.5745 140.1830 140.4085 140.9564 141.3357 141.4697 141.6786 142.2109 142.3128 142.5694 142.7482 143.3894 143.8783 144.1603 144.2881 144.6312 145.3221 145.7972 145.9193 146.2404 146.7751 146.9530 147.0757 147.7450 147.8920 148.1128 148.2792 148.4902 149.0070 149.2926 149.5213 149.8790 149.9929 150.2091 150.7184 150.7348 151.1233 151.5325 152.1437 152.4843 153.1620 153.9356 154.1901 155.1516 155.3343 155.6231 156.0271 156.1382 156.5991 156.8864 156.9749 157.2912 157.8880 157.9242 158.3934 159.1928 159.8280 160.1128 160.5657 160.7788 161.9159 162.5239 162.8686 163.6374 166.7823 167.8339 167.9999 170.5977 171.3159 172.2687 175.3638 176.7105 178.7636 183.1691 188.0747 189.2551 189.9382 193.3611 196.6247 201.6251 221.4775 221.5961 221.9927 222.8113 222.8952 223.3169 223.4308 223.4884 223.8148 227.1958 227.2589 227.8580 228.9860 229.4948 230.3013 247.8533 260.0326 263.1787 294.7249 294.8341 295.2215 297.2197 297.3545 298.4332 312.2870 312.4479 313.3035 551.4868 612.5887 615.6123 622.7543 625.0963 626.3694 632.1242 632.3076 633.8546 634.8717 635.0061 636.1157 638.4166 640.0880 641.3105 648.4423 650.0929 655.4032 711.6608 712.4264 715.8482 877.8797 882.4899 895.8372 901.5335 -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 Cl Cl Cl S N N N N 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 -0.074887 -0.102735 -0.090183 -0.088976 0.061599 -0.285063 -0.333329 -0.405911 -0.083852 -0.035881 0.188880 0.059398 -0.227037 -0.178430 0.201907 -0.133107 -0.138846 0.085196 -0.087463 -0.253649 0.078656 -0.060557 -0.086400 0.052223 0.069454 0.148789 0.143682 0.151816 0.119352 0.133887 0.122960 0.143730 0.142842 0.180024 0.149150 0.124206 0.146055 0.162502 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 Cl Cl Cl S N N N N 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 17.0749 17.1027 17.0902 16.0890 6.9384 7.2851 7.3333 7.4059 6.0839 6.0359 5.8111 5.9406 6.2270 6.1784 5.7981 6.1331 6.1388 5.9148 6.0875 6.2536 5.9213 6.0606 6.0864 5.9478 5.9305 0.8512 0.8563 0.8482 0.8806 0.8661 0.8770 0.8563 0.8572 0.8200 0.8509 0.8758 0.8539 0.8375 17.0000 17.0000 17.0000 16.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0749 -0.1027 -0.0902 -0.0890 0.0616 -0.2851 -0.3333 -0.4059 -0.0839 -0.0359 0.1889 0.0594 -0.2270 -0.1784 0.2019 -0.1331 -0.1388 0.0852 -0.0875 -0.2536 0.0787 -0.0606 -0.0864 0.0522 0.0695 0.1488 0.1437 0.1518 0.1194 0.1339 0.1230 0.1437 0.1428 0.1800 0.1491 0.1242 0.1461 0.1625 1.2503 1.2029 1.2133 2.4010 3.3963 2.9111 2.8603 3.0266 3.8919 3.8240 3.9130 3.5444 4.0204 3.9432 3.5953 3.9659 3.9602 4.0359 4.0081 4.0293 3.8404 3.9626 3.9573 3.8786 4.0485 0.9951 0.9903 0.9989 1.0344 1.0131 1.0214 1.0043 1.0043 0.9895 1.0031 1.0214 1.0032 0.9945 1.2503 1.2029 1.2133 2.4010 3.3963 2.9111 2.8603 3.0266 3.8919 3.8240 3.9130 3.5444 4.0204 3.9432 3.5953 3.9659 3.9602 4.0359 4.0081 4.0293 3.8404 3.9626 3.9573 3.8786 4.0485 0.9951 0.9903 0.9989 1.0344 1.0131 1.0214 1.0043 1.0043 0.9895 1.0031 1.0214 1.0032 0.9945 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.1053 0.9974 1.0068 0.9736 1.1681 1.0518 0.9060 1.3436 1.7757 0.9803 1.6394 1.5880 1.3687 0.9171 0.9843 0.9712 0.9004 0.9678 1.0128 1.3538 1.3151 1.4663 0.9826 1.4435 1.0001 1.2862 1.3322 1.3656 0.9805 1.3732 0.9827 0.9515 1.4067 1.4522 0.9739 1.3655 0.9682 1.3723 0.9757 0.9611 0 18 1 20 2 23 3 9 3 10 4 6 4 8 4 17 5 10 5 14 6 24 7 17 7 24 8 10 8 25 8 26 9 11 9 27 9 28 11 12 11 13 12 15 12 29 13 16 13 30 14 18 14 19 15 20 15 31 16 20 16 32 17 33 18 21 19 22 19 34 21 23 21 35 22 23 22 36 24 37 -0.021605149 -2653.565667074187 -1.69986 1.32687 -0.37299 19.66132 -19.37590 0.28542 -0.92170 -0.14087 -1.06257 1.16174 2.95291