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 2629.3967027378 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 6.745e-06 Time for diagonalization 0.312 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.213 sec Total time needed 0.527 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 1348 GEPOL Volume 3101.2195 GEPOL Surface-area 1437.3681 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.5s -2653.54206075 2629.39670274 -5282.93876349 -8874.43639200 3591.49762851 -0.02814972 -5300.74518413 2647.20312338 2.00239458 105.000026069798 105.000026069798 210.000052139597 -168.229618269110 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 -2765.4218 -2765.3515 -2765.3448 -2421.0414 -395.1166 -393.2826 -392.8219 -392.4061 -282.4374 -281.6155 -281.5499 -281.5480 -281.5370 -281.5106 -281.2402 -280.9486 -280.7136 -280.3471 -280.2928 -280.1107 -280.0763 -280.0756 -280.0635 -280.0229 -280.0207 -260.7186 -260.6505 -260.6460 -219.5488 -199.5558 -199.4852 -199.4792 -199.3237 -199.3135 -199.2545 -199.2514 -199.2485 -199.2434 -163.8742 -163.7630 -163.6593 -33.2371 -29.7517 -28.2566 -27.9173 -27.7670 -27.1139 -26.5299 -26.4826 -25.8334 -25.2597 -24.2006 -23.9443 -23.6421 -23.1833 -22.8790 -21.3741 -20.3782 -20.2278 -20.0511 -19.7026 -19.5991 -19.0101 -18.3821 -18.0498 -17.2557 -16.8281 -16.5897 -16.2176 -16.1661 -15.8970 -15.6191 -15.5106 -15.1092 -15.0851 -14.7589 -14.6173 -14.5314 -14.3275 -14.2294 -14.0803 -13.9534 -13.6847 -13.3718 -13.1242 -12.9017 -12.4939 -12.4141 -12.3378 -12.1068 -11.9203 -11.7003 -11.6426 -11.4124 -11.2470 -11.2304 -10.9931 -10.6395 -10.5526 -9.9411 -9.7534 -9.4230 -9.2728 -9.0424 -8.3996 0.8802 1.1582 1.2202 1.3957 1.7524 2.0425 2.4982 2.7084 3.0064 3.3006 3.3767 3.8865 4.0134 4.2305 4.3239 4.4398 4.5507 4.7213 4.7404 4.9767 5.1102 5.1219 5.2175 5.2854 5.5298 5.7647 5.8103 5.9009 5.9402 6.0775 6.1986 6.3103 6.5136 6.7532 6.7961 6.8216 7.1000 7.3737 7.6263 7.6751 7.7602 7.8693 8.0191 8.0907 8.1091 8.2804 8.4168 8.6232 8.6573 8.6908 8.7867 8.9324 9.0360 9.1476 9.1883 9.2888 9.4519 9.5468 9.6271 9.7953 9.8566 10.1830 10.2036 10.3299 10.3757 10.5392 10.6359 10.6602 10.7119 10.8079 11.0498 11.1091 11.3200 11.3915 11.4586 11.5291 11.6549 11.7400 11.8304 11.8929 11.9341 12.0263 12.1347 12.1835 12.2252 12.2559 12.4343 12.6276 12.7710 12.8236 12.9487 12.9817 13.1609 13.2230 13.3182 13.3730 13.5350 13.5886 13.6587 13.9058 13.9511 14.0816 14.0961 14.2097 14.3903 14.4625 14.5031 14.6291 14.6618 14.7749 14.8229 15.1044 15.1740 15.3202 15.4033 15.5096 15.6627 15.7717 16.0594 16.0897 16.1842 16.2922 16.3376 16.5476 16.7014 16.7722 16.9105 17.1402 17.2483 17.3383 17.4487 17.5050 17.7909 18.0202 18.0409 18.1778 18.3685 18.4467 18.5175 18.6441 18.8027 18.8262 18.9424 19.1687 19.2421 19.4179 19.6100 19.6535 19.8995 20.1037 20.1760 20.2400 20.4233 20.4888 20.5471 20.7272 20.8571 21.0386 21.2859 21.3853 21.5572 21.7107 21.8708 21.9468 22.0400 22.3074 22.3791 22.5397 22.6203 22.6333 22.6712 22.9292 23.2331 23.2632 23.3207 23.4685 23.6782 23.7570 23.8804 24.0209 24.3266 24.6416 24.8363 24.9550 25.0898 25.2543 25.5574 25.6599 25.7584 25.8876 25.9304 26.1664 26.1917 26.3919 26.5690 26.8270 26.9120 27.2761 27.5009 27.6024 28.0781 28.3382 28.4635 28.5865 28.8436 28.9187 29.0131 29.0814 29.2217 29.4749 29.5719 29.8300 30.1934 30.2284 30.3530 30.5355 30.6040 30.7206 30.9036 30.9995 31.2165 31.4677 31.6010 31.7445 32.0030 32.1333 32.3387 32.3900 32.4780 32.6367 32.7051 32.9809 33.1106 33.7441 33.7703 33.9526 34.0635 34.3051 34.4987 34.5394 34.7686 34.9298 35.0961 35.3194 35.5107 35.6162 35.7887 35.9718 36.0180 36.2676 36.5113 36.5714 36.9439 37.1083 37.3446 37.4108 37.5814 37.7724 37.8844 37.9708 38.1839 38.2728 38.3726 38.6034 38.6810 38.8459 39.0815 39.2038 39.2738 39.3869 39.5694 39.5992 39.6709 39.7278 40.0703 40.2757 40.7461 40.9414 41.1231 41.4068 41.6072 41.6746 41.8162 41.9678 42.1818 42.4701 42.5568 42.6476 42.7927 43.0301 43.0678 43.1999 43.3909 43.5605 43.5685 43.8299 43.9220 44.0838 44.1395 44.4508 44.5569 44.7254 44.8662 44.9900 45.0695 45.2959 45.4468 45.6811 45.8104 45.9623 46.3273 46.4065 46.4934 46.7153 46.8960 46.9579 47.1558 47.2954 47.4611 47.7543 47.9306 48.0010 48.2735 48.4281 48.5222 48.6740 48.9263 48.9641 49.1108 49.2731 49.6133 49.7854 49.9749 50.2482 50.2639 50.5017 50.7553 51.0031 51.1664 51.2983 51.4844 51.5133 51.7137 51.7222 51.8342 51.9074 52.1938 52.4372 52.5155 52.6382 52.7966 52.8336 53.0695 53.1961 53.5868 53.6102 53.8619 54.0214 54.1934 54.3758 54.6008 54.6991 54.9336 55.2052 55.4961 55.5130 55.6302 55.8553 55.9523 56.0033 56.2594 56.3088 56.7746 56.9136 57.0969 57.2385 57.6150 57.7557 57.9261 57.9428 58.2512 58.3754 58.5874 58.7315 58.8554 59.1423 59.4038 59.4660 59.5365 59.7398 59.7605 59.8864 59.9804 60.1269 60.5250 60.6213 60.8600 60.9868 61.1661 61.2144 61.5653 61.7316 61.9468 62.0891 62.8141 62.8501 63.0291 63.2474 63.4508 63.8556 63.9532 64.0874 64.3713 64.4370 64.7667 64.8247 64.9880 65.1571 65.2210 65.2922 65.3764 65.6534 65.8626 66.0037 66.0740 66.1513 66.4832 66.5514 66.9178 67.1469 67.1780 67.4105 67.6008 67.8307 67.9083 67.9798 68.5366 68.7863 69.0524 69.1937 69.6741 69.9885 70.5513 70.7540 71.6363 72.0097 72.2007 72.5806 73.3408 73.7484 73.9257 74.1858 74.4627 74.6504 75.0270 75.2156 75.6516 75.9841 76.2379 76.3957 76.5822 76.7410 77.0571 77.3269 77.3955 77.4719 77.7055 77.9364 78.0086 78.1536 78.5381 78.6852 78.7030 78.9118 79.1896 79.3761 79.4575 79.5425 79.6572 79.9148 79.9804 80.1290 80.3131 80.7992 81.0469 81.1455 81.2788 81.3707 81.4642 81.6317 81.8310 82.0407 82.0946 82.2145 82.5492 82.6817 82.6958 82.8693 83.1228 83.1966 83.3445 83.4853 83.6724 83.7800 83.9863 84.0018 84.2511 84.3092 84.5613 84.6925 84.9410 85.1902 85.1950 85.3322 85.5751 85.7581 85.9284 86.1286 86.3137 86.4910 86.5515 86.7877 86.8030 86.9878 87.3219 87.5597 87.6148 87.6792 88.0989 88.3345 88.4199 88.5313 88.5878 88.8685 89.0367 89.2294 89.3151 89.4009 89.5635 89.6469 90.0160 90.0551 90.2004 90.2893 90.5492 90.6692 90.9826 91.0079 91.1533 91.4093 91.5469 91.7730 91.9442 92.1011 92.2385 92.3061 92.4409 92.6385 92.7432 92.8874 93.0672 93.1885 93.2624 93.6995 93.9068 94.0741 94.1371 94.3086 94.4172 94.7121 94.7867 94.9332 95.1206 95.1740 95.4406 95.6620 95.8285 95.9618 96.1296 96.2238 96.4150 96.4785 96.8853 96.9676 97.3186 97.5298 97.6140 97.7797 97.9189 97.9871 98.4734 98.6527 98.7811 98.8827 98.9116 99.1477 99.2324 99.3171 99.4460 99.5695 99.7401 100.1758 100.5335 100.7690 100.9929 101.3213 101.6385 101.7558 102.0175 102.1682 102.5010 102.6972 102.7957 103.2177 103.2596 103.3464 103.6185 103.7984 103.8877 103.9306 104.1178 104.3046 104.4452 104.4812 104.6793 105.2746 105.4326 105.7635 105.9542 106.0459 106.3883 106.6022 106.6472 106.6956 106.8029 107.0387 107.2506 107.4599 107.6400 107.8716 108.0985 108.3285 108.3399 108.4864 108.6664 108.7133 108.8530 109.0752 109.1700 109.2180 109.4474 109.6408 110.0739 110.1624 110.4388 110.9454 111.0558 111.1270 111.2212 111.4605 111.8606 112.1394 112.3617 112.4949 112.5509 112.9678 113.5631 113.7958 114.0136 114.0891 114.2679 114.3583 114.6376 114.9140 115.3880 115.5543 115.6540 116.0958 116.2095 116.3901 116.6187 116.7731 116.9100 117.2388 117.3058 117.6113 117.7865 117.9143 118.0784 118.1965 118.4451 118.6696 118.8686 119.0618 119.2227 119.2749 119.3119 119.3996 119.5954 119.8629 120.4505 120.5950 120.9344 121.2115 121.6792 121.8056 122.1250 122.1992 122.4838 122.7895 123.3005 123.3619 123.5833 123.8407 124.0166 124.8645 125.1223 126.3560 126.5591 126.8029 127.0767 127.2427 127.7754 128.1541 128.2949 128.5452 129.4041 129.8560 130.5361 130.7642 130.8914 131.1303 131.3952 131.4188 131.6035 131.6709 131.6853 131.7015 132.0944 132.3033 132.5695 133.0797 133.2740 133.5747 133.7090 133.8015 134.2151 134.4096 134.6527 134.9740 135.0187 135.5274 135.8050 135.9563 136.3841 136.5728 136.8237 136.9118 137.5523 137.9470 138.1930 138.5539 139.0037 139.0830 139.3696 139.6868 140.2047 141.0008 141.3547 141.6277 141.8624 142.0255 142.7460 142.7584 143.2119 143.4519 144.1351 144.2234 144.3231 144.7775 145.0576 145.5606 146.1192 146.2210 146.5581 146.7277 147.0678 147.4456 147.5809 147.9861 148.0297 148.6178 148.8578 149.2542 149.7302 149.7481 149.9284 150.1313 150.5450 151.0325 151.3250 152.3024 152.4167 152.8018 152.8635 153.6535 154.1490 154.7725 154.8322 155.0258 156.0117 156.2649 156.4445 156.8437 157.1122 157.4837 157.5557 157.9008 158.0993 159.2065 159.7961 160.2151 161.3528 161.9506 162.0577 162.2141 162.5984 163.5495 166.9769 168.1948 168.6255 170.2846 170.9942 172.3101 175.6453 176.2481 178.7064 183.4064 188.1155 189.0185 189.5324 193.4286 196.5530 200.9553 221.5057 221.5770 222.7116 222.8402 222.9210 223.3589 223.8026 223.9342 224.8111 227.0735 227.3004 227.8187 229.1643 229.4628 230.5156 246.7279 258.7706 262.1525 294.7578 294.8755 296.2651 297.2455 297.3321 298.3979 312.3903 312.4677 313.6185 549.6471 613.7817 615.9012 623.2954 623.9635 625.7244 632.6035 632.9114 633.4921 634.7683 635.1748 635.7869 636.4943 639.6319 641.0628 649.4985 650.3751 655.5698 711.6781 712.6889 716.8521 879.8544 884.0270 895.7080 901.2108 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 -0.085265 -0.097128 -0.096143 -0.058676 0.120283 -0.301915 -0.325075 -0.391389 -0.064519 -0.019897 0.152608 -0.006894 -0.185779 -0.187004 0.163012 -0.144618 -0.143939 0.037096 -0.036198 -0.217155 0.096622 -0.085037 -0.101191 0.059393 0.068186 0.152060 0.140824 0.116458 0.120423 0.142960 0.145141 0.145299 0.144360 0.172445 0.144807 0.123643 0.144875 0.157328 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 17.0853 17.0971 17.0961 16.0587 6.8797 7.3019 7.3251 7.3914 6.0645 6.0199 5.8474 6.0069 6.1858 6.1870 5.8370 6.1446 6.1439 5.9629 6.0362 6.2172 5.9034 6.0850 6.1012 5.9406 5.9318 0.8479 0.8592 0.8835 0.8796 0.8570 0.8549 0.8547 0.8556 0.8276 0.8552 0.8764 0.8551 0.8427 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 -0.0853 -0.0971 -0.0961 -0.0587 0.1203 -0.3019 -0.3251 -0.3914 -0.0645 -0.0199 0.1526 -0.0069 -0.1858 -0.1870 0.1630 -0.1446 -0.1439 0.0371 -0.0362 -0.2172 0.0966 -0.0850 -0.1012 0.0594 0.0682 0.1521 0.1408 0.1165 0.1204 0.1430 0.1451 0.1453 0.1444 0.1724 0.1448 0.1236 0.1449 0.1573 1.2354 1.2082 1.2057 2.4452 3.3425 2.9648 2.8612 3.0060 3.8673 3.8376 3.9832 3.6481 3.9818 3.9815 3.8113 3.9736 3.9719 4.0630 3.8772 4.0180 3.8357 3.9923 3.9631 3.8434 4.0305 1.0009 1.0051 1.0208 1.0144 1.0039 1.0032 1.0045 1.0049 1.0002 1.0024 1.0196 1.0016 0.9981 1.2354 1.2082 1.2057 2.4452 3.3425 2.9648 2.8612 3.0060 3.8673 3.8376 3.9832 3.6481 3.9818 3.9815 3.8113 3.9736 3.9719 4.0630 3.8772 4.0180 3.8357 3.9923 3.9631 3.8434 4.0305 1.0009 1.0051 1.0208 1.0144 1.0039 1.0032 1.0045 1.0049 1.0002 1.0024 1.0196 1.0016 0.9981 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0328 1.0049 0.9941 1.0018 1.2499 1.0427 0.8856 1.3359 1.7552 1.0384 1.6323 1.5838 1.3571 0.9282 0.9758 0.9902 0.9139 0.9817 0.9802 1.3516 1.3533 1.4594 0.9879 1.4589 0.9872 1.2662 1.3456 1.3680 0.9796 1.3673 0.9802 0.9652 1.3965 1.4419 0.9890 1.3691 0.9758 1.3640 0.9791 0.9695 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 -0.022810935 -2653.564871685723 4.26095 -3.04810 1.21285 -8.91039 8.06600 -0.84439 -3.80540 2.90052 -0.90488 1.73286 4.40458