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 2627.6629978138 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 6.568e-06 Time for diagonalization 0.329 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.270 sec Total time needed 0.606 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 1463 GEPOL Volume 3103.9610 GEPOL Surface-area 1440.8226 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -2653.54221028 2627.66299781 -5281.20520810 -8870.93312000 3589.72791191 -0.02724787 -5300.74996594 2647.20775566 2.00239288 104.999974362961 104.999974362961 209.999948725923 -168.230731199303 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 -2765.4704 -2765.3481 -2765.3453 -2421.0419 -395.1097 -393.2951 -392.8246 -392.4180 -282.4635 -281.6249 -281.5491 -281.5451 -281.5263 -281.4989 -281.2737 -280.9512 -280.7204 -280.3480 -280.2605 -280.1198 -280.0793 -280.0769 -280.0503 -280.0269 -280.0232 -260.7682 -260.6470 -260.6464 -219.5493 -199.6041 -199.4818 -199.4796 -199.3729 -199.3647 -199.2518 -199.2510 -199.2451 -199.2439 -163.8752 -163.7632 -163.6596 -33.2545 -29.7518 -28.2482 -27.9201 -27.7672 -27.1145 -26.5267 -26.4878 -25.8931 -25.2557 -24.2215 -23.9455 -23.6395 -23.1800 -22.8917 -21.3798 -20.3776 -20.1115 -20.0537 -19.8507 -19.6066 -19.0137 -18.4024 -18.0372 -17.2771 -16.8299 -16.6096 -16.2389 -16.1769 -15.8681 -15.6036 -15.5044 -15.1450 -15.0735 -14.7617 -14.6149 -14.5310 -14.3709 -14.2302 -14.0873 -13.9645 -13.6939 -13.3784 -13.0894 -12.9146 -12.5203 -12.4265 -12.3336 -12.0441 -11.8399 -11.7314 -11.6603 -11.4411 -11.2474 -11.2345 -10.9840 -10.6487 -10.6197 -10.0303 -9.7559 -9.3873 -9.3125 -9.0248 -8.3696 0.8656 1.1620 1.2355 1.3857 1.7350 2.0765 2.4849 2.7008 3.0047 3.2931 3.3834 3.8557 4.0876 4.1842 4.3201 4.4637 4.5541 4.6959 4.8020 4.8613 5.1074 5.1259 5.2064 5.3492 5.5309 5.7240 5.8373 5.8608 5.9751 6.0462 6.0660 6.2840 6.4032 6.6782 6.8440 6.9335 7.1765 7.3784 7.5799 7.6866 7.8074 8.0013 8.0469 8.0561 8.1466 8.3574 8.3916 8.5383 8.6552 8.7141 8.8128 8.8730 9.0793 9.1381 9.1690 9.2630 9.4185 9.5244 9.5637 9.6503 9.8234 10.0025 10.1088 10.2847 10.4803 10.5428 10.6557 10.7475 10.7867 10.9100 11.0053 11.1060 11.2374 11.3327 11.4636 11.4954 11.5596 11.7402 11.8082 11.8891 11.9524 12.0560 12.0947 12.1733 12.2923 12.3210 12.3895 12.5592 12.7635 12.8254 12.9481 12.9843 13.1685 13.2364 13.2935 13.3572 13.5519 13.6247 13.7727 13.7829 13.9102 13.9713 14.1376 14.2152 14.3248 14.5324 14.5455 14.5733 14.6695 14.7915 14.9405 14.9725 15.2595 15.3087 15.4185 15.5747 15.6190 15.7468 15.9403 16.0965 16.2379 16.2916 16.4333 16.7214 16.7631 16.9736 17.0001 17.0495 17.2770 17.3887 17.5062 17.6545 17.8240 17.9201 18.0236 18.0593 18.2766 18.3311 18.4226 18.6025 18.7445 18.7754 18.8604 19.1383 19.1980 19.3435 19.7500 19.8668 20.0283 20.1984 20.3036 20.3404 20.5083 20.5283 20.7083 20.7382 21.0027 21.0307 21.1472 21.3411 21.4492 21.4931 21.5563 21.8771 22.1151 22.1863 22.2554 22.5914 22.6299 22.6613 22.9290 22.9411 22.9826 23.2319 23.3305 23.4841 23.5943 23.7737 23.9872 24.2869 24.3474 24.4157 24.8533 24.8744 25.0126 25.3760 25.4234 25.5049 25.7107 25.9128 26.0660 26.1474 26.2320 26.3147 26.7088 26.9412 27.0692 27.3355 27.5283 27.6811 27.8924 28.1743 28.4048 28.5895 28.8471 28.9459 29.1030 29.1896 29.2143 29.2915 29.5773 29.9057 30.0147 30.2352 30.3768 30.4773 30.6329 30.7596 30.8259 31.0670 31.3023 31.4035 31.6226 31.7496 31.8599 32.0924 32.3426 32.4444 32.5043 32.6036 32.9146 33.1680 33.3421 33.4559 33.8640 34.0331 34.0889 34.2020 34.4818 34.6976 34.7674 34.8892 35.0578 35.3650 35.4130 35.5800 35.7848 35.8416 35.9406 36.1292 36.4274 36.7759 36.9689 37.1612 37.4329 37.5177 37.6028 37.7058 37.9310 37.9855 38.0788 38.1725 38.2518 38.5882 38.7092 38.9119 39.2001 39.2414 39.3866 39.4235 39.5600 39.6109 39.6377 39.8376 40.1684 40.2849 40.4930 40.9188 41.1375 41.3055 41.5395 41.6179 41.8270 41.9564 42.0810 42.3944 42.5767 42.7837 42.8387 42.9361 43.0561 43.2681 43.3220 43.5708 43.7462 43.9356 43.9849 44.0238 44.2079 44.2588 44.4985 44.8485 44.9651 45.0235 45.1708 45.3847 45.4755 45.7009 45.7834 46.0188 46.1604 46.4060 46.6236 46.7276 46.8817 46.9076 47.2284 47.4031 47.4850 47.7540 47.8956 47.9608 48.2897 48.3869 48.6632 48.6933 48.8995 48.9749 49.0568 49.4372 49.5688 49.6057 49.8986 50.1458 50.3525 50.5366 50.6491 51.0295 51.2135 51.3602 51.5217 51.5813 51.6987 51.8361 51.8740 51.9864 52.0376 52.4316 52.5060 52.6973 52.7958 52.9615 52.9741 53.0834 53.5311 53.7437 53.8336 53.9722 54.2395 54.3923 54.5624 54.6177 54.9598 55.1012 55.1653 55.3021 55.5849 55.6816 55.7231 56.0095 56.2949 56.6690 56.7216 56.9712 57.1712 57.4249 57.7362 57.8721 57.9212 58.0414 58.2060 58.3749 58.5132 58.8030 58.8758 59.1892 59.4427 59.4832 59.5315 59.7415 59.7947 59.8897 60.0281 60.2697 60.3688 60.6495 60.8961 61.0644 61.3086 61.4140 61.6213 62.0380 62.1933 62.5134 62.8138 62.9535 63.0335 63.3017 63.4718 63.8236 63.9094 64.1018 64.2303 64.3155 64.3779 64.7469 64.9306 64.9839 65.2232 65.2888 65.4548 65.6573 65.7155 65.7911 65.8822 66.1825 66.3033 66.4158 66.7370 66.9069 67.0708 67.3552 67.4934 67.6381 67.8691 67.9382 68.2129 68.7281 68.9264 69.3572 69.5271 69.8948 70.8575 70.9811 71.6517 72.0336 72.4475 72.5437 73.3715 73.7668 74.0286 74.1492 74.2106 74.5843 74.8715 75.5441 75.7987 75.8789 76.2668 76.5305 76.6477 76.7775 77.1300 77.2429 77.3864 77.5021 77.6042 77.7707 77.9419 78.3330 78.5356 78.7053 78.9114 78.9788 79.0586 79.2391 79.3406 79.4741 79.7197 79.7928 79.9830 80.0713 80.2122 80.4796 80.9864 81.0638 81.1990 81.4140 81.4291 81.7172 81.8209 82.0420 82.1252 82.2644 82.4121 82.6632 82.8117 82.8934 83.1999 83.2543 83.3048 83.4017 83.6432 83.7316 83.9660 84.1978 84.2542 84.3638 84.5295 84.8886 85.0210 85.0352 85.1612 85.4554 85.5649 85.7457 85.8211 85.8740 86.1324 86.4492 86.6014 86.7427 86.8546 86.9757 87.1528 87.5186 87.5791 87.7088 87.9987 88.1400 88.4189 88.6015 88.6403 88.9795 89.1892 89.2399 89.3454 89.4953 89.6889 89.8686 89.9402 90.0512 90.1735 90.3955 90.5525 90.5955 90.9047 90.9831 91.0799 91.3445 91.6211 91.8144 91.9212 92.0799 92.2016 92.2644 92.4789 92.6641 92.7587 92.7826 92.9366 93.1946 93.3947 93.5768 93.6953 94.0491 94.2620 94.3565 94.3844 94.5949 94.7450 94.9626 95.0104 95.2115 95.3641 95.4120 95.8049 95.9855 96.1516 96.2501 96.5471 96.6230 96.8018 96.8841 97.2261 97.3780 97.5870 97.7978 97.9423 98.0188 98.3473 98.4958 98.5332 98.7057 98.8759 99.1262 99.2845 99.3178 99.4371 99.7040 99.9219 100.0158 100.7139 100.8793 101.0456 101.2321 101.5880 101.9059 101.9508 102.4337 102.5474 102.6554 102.8185 103.1148 103.2077 103.3188 103.4961 103.6044 103.8585 103.9076 103.9499 104.0294 104.4580 104.8141 105.1015 105.2972 105.4489 105.6531 105.7941 106.1299 106.3967 106.4868 106.5714 106.7636 106.8896 106.9232 107.2193 107.5374 107.6147 107.7400 107.9338 108.1983 108.4622 108.5818 108.6763 108.7963 109.0712 109.1243 109.2250 109.3086 109.5673 109.6472 110.0898 110.2679 110.4682 110.6007 110.9184 111.0925 111.2086 111.6059 111.9814 112.0710 112.3926 112.5140 112.5822 112.7026 113.4336 113.6210 114.0128 114.1513 114.1975 114.4020 114.5916 114.6775 114.9231 115.4966 115.8498 116.0732 116.2776 116.3741 116.4628 116.8687 116.9074 117.3210 117.4291 117.4572 117.8049 117.8975 118.1021 118.1274 118.4955 118.6033 118.9348 119.0326 119.0896 119.2522 119.3130 119.5707 119.7592 120.0182 120.1330 120.6363 120.9428 121.0146 121.4407 121.9179 122.0370 122.2593 122.5350 122.6273 123.2186 123.3937 123.5658 123.8300 124.5223 124.8495 125.0931 126.1659 126.3792 126.6575 127.1205 127.2231 127.7201 128.2862 128.2992 128.4140 129.3516 129.8782 130.3901 130.7652 130.8684 130.9754 131.1310 131.3608 131.4553 131.5355 131.6933 131.8059 132.1671 132.3532 132.6982 132.8184 133.4229 133.6623 133.8157 134.0445 134.1821 134.3786 134.6779 134.8554 134.9511 135.2865 135.8156 136.0212 136.3518 136.5538 136.8664 136.9288 137.6102 138.1797 138.3588 138.5128 139.0308 139.2273 139.3885 139.6932 140.3629 141.0160 141.4000 141.6216 141.7525 141.8761 142.6121 142.9238 142.9880 143.5848 143.8341 144.1103 144.2545 144.7339 144.9195 145.5503 145.9326 146.1572 146.4645 146.9594 147.2228 147.5833 147.5980 147.9996 148.0356 148.2522 148.9841 149.1997 149.6927 149.9062 150.1260 150.2230 150.5860 150.9719 151.6846 152.2708 152.3160 152.6971 153.0335 153.3445 154.3348 154.5892 154.8236 155.1206 155.9611 156.2876 156.5056 156.8505 156.9281 157.4700 157.5324 158.0365 158.0993 159.1444 159.8931 160.3522 160.9046 161.9439 162.1213 162.1481 163.2438 164.4742 165.6354 168.1771 169.0209 170.2612 170.9872 172.3559 175.6044 176.3460 178.7035 183.4641 188.2245 189.1328 189.5724 193.2994 196.5644 200.8764 221.5097 221.5694 222.8322 222.8764 223.1199 223.3583 223.7637 224.3456 225.0234 227.0813 227.3144 227.8349 229.1976 229.4623 230.5589 246.7834 258.7698 262.0910 294.7564 294.8679 295.7760 297.2469 297.3091 298.6485 312.3696 312.4228 313.2916 549.5274 613.6602 615.8467 623.3128 624.0110 625.6803 632.4160 632.6439 633.3944 634.7622 635.2030 635.6196 636.4878 639.7614 641.0316 649.2596 650.5357 655.5472 711.6599 712.6789 716.6657 879.7949 884.5151 896.0174 901.4672 -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 -0.084970 -0.096899 -0.095830 -0.056749 0.120659 -0.291104 -0.329486 -0.395218 -0.082999 -0.028050 0.142592 -0.001874 -0.181024 -0.185928 0.163667 -0.144468 -0.140646 0.054710 0.001457 -0.236698 0.092782 -0.115382 -0.098946 0.068769 0.072454 0.144954 0.149536 0.114833 0.121527 0.144459 0.140714 0.144226 0.144796 0.176509 0.142490 0.124151 0.142754 0.158231 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 17.0850 17.0969 17.0958 16.0567 6.8793 7.2911 7.3295 7.3952 6.0830 6.0281 5.8574 6.0019 6.1810 6.1859 5.8363 6.1445 6.1406 5.9453 5.9985 6.2367 5.9072 6.1154 6.0989 5.9312 5.9275 0.8550 0.8505 0.8852 0.8785 0.8555 0.8593 0.8558 0.8552 0.8235 0.8575 0.8758 0.8572 0.8418 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 -0.0850 -0.0969 -0.0958 -0.0567 0.1207 -0.2911 -0.3295 -0.3952 -0.0830 -0.0281 0.1426 -0.0019 -0.1810 -0.1859 0.1637 -0.1445 -0.1406 0.0547 0.0015 -0.2367 0.0928 -0.1154 -0.0989 0.0688 0.0725 0.1450 0.1495 0.1148 0.1215 0.1445 0.1407 0.1442 0.1448 0.1765 0.1425 0.1242 0.1428 0.1582 1.2409 1.2084 1.2064 2.4448 3.3356 2.9686 2.8580 3.0162 3.8723 3.8399 3.9815 3.6420 3.9806 3.9870 3.7994 3.9756 3.9698 4.0645 3.9305 3.9576 3.8398 4.0358 3.9512 3.8443 4.0234 1.0069 1.0118 1.0196 1.0154 1.0036 1.0041 1.0049 1.0046 0.9930 1.0126 1.0185 1.0029 0.9973 1.2409 1.2084 1.2064 2.4448 3.3356 2.9686 2.8580 3.0162 3.8723 3.8399 3.9815 3.6420 3.9806 3.9870 3.7994 3.9756 3.9698 4.0645 3.9305 3.9576 3.8398 4.0358 3.9512 3.8443 4.0234 1.0069 1.0118 1.0196 1.0154 1.0036 1.0041 1.0049 1.0046 0.9930 1.0126 1.0185 1.0029 0.9973 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0411 1.0070 0.9976 1.0046 1.2528 1.0390 0.8846 1.3408 1.7509 1.0248 0.1022 1.6262 1.5944 1.3567 0.9265 0.9907 0.9761 0.9127 0.9829 0.9793 1.3551 1.3474 1.4597 0.9855 1.4609 0.9890 1.3089 1.3113 1.3704 0.9793 1.3653 0.9797 0.9575 1.3909 1.4462 0.9946 1.3897 0.9668 1.3530 0.9866 0.9686 0 18 1 20 2 23 3 9 3 10 4 6 4 8 4 17 5 10 5 14 6 17 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 -0.022564408 -2653.564774691452 -2.98220 1.85514 -1.12705 10.35018 -9.62330 0.72688 -4.54250 4.25219 -0.29031 1.37218 3.48781