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 2688.0714266694 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 6.808e-06 Time for diagonalization 0.277 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.337 sec Total time needed 0.618 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! ( 0.7s) GEPOL surface points 1599 GEPOL Volume 3103.4463 GEPOL Surface-area 1442.9124 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.9s -2653.54266212 2688.07142667 -5341.61408879 -8991.10362127 3649.48953248 -0.02563743 -5300.76040469 2647.21774257 2.00238927 105.000006013135 105.000006013135 210.000012026270 -168.231137757323 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 -2765.5796 -2765.4157 -2765.2985 -2420.9527 -395.1763 -393.3445 -392.7954 -392.4582 -282.3805 -281.7559 -281.6379 -281.6131 -281.4793 -281.4535 -281.3408 -280.9962 -280.6756 -280.4013 -280.2270 -280.2155 -280.1604 -279.9925 -279.9733 -279.9188 -279.8975 -260.8758 -260.7151 -260.5996 -219.4585 -199.7125 -199.5503 -199.4823 -199.4699 -199.4317 -199.3188 -199.3127 -199.2053 -199.1980 -163.7919 -163.6703 -163.5644 -33.3100 -29.8037 -28.3548 -28.0063 -27.6790 -27.2022 -26.5786 -26.4023 -25.9215 -25.1960 -24.1148 -23.8433 -23.7286 -23.2005 -22.9244 -21.3053 -20.4516 -20.2402 -19.9798 -19.8811 -19.5977 -19.0160 -18.4119 -17.9703 -17.4334 -16.8486 -16.6597 -16.2713 -16.1236 -15.7691 -15.5371 -15.3868 -15.3124 -15.1343 -14.7315 -14.6377 -14.4546 -14.4070 -14.1828 -14.1203 -13.9770 -13.4950 -13.4187 -13.1473 -12.9607 -12.7946 -12.4638 -12.1746 -12.1117 -11.8925 -11.6346 -11.5589 -11.5163 -11.3064 -11.2033 -11.1610 -10.7025 -10.5104 -10.0755 -9.6895 -9.5668 -9.1803 -8.8986 -8.5086 1.0174 1.1313 1.3615 1.4626 1.5295 2.0272 2.4551 2.8332 3.0850 3.3716 3.4063 3.7137 3.8058 4.0240 4.2667 4.3651 4.5537 4.6582 4.7282 4.9525 5.0826 5.1678 5.1923 5.2984 5.3544 5.5868 5.7007 5.8276 5.9534 6.0151 6.1691 6.2999 6.3556 6.7321 6.7767 6.8850 7.1295 7.3144 7.4267 7.6507 7.7899 7.9055 8.0641 8.2050 8.2398 8.3509 8.4596 8.5609 8.6475 8.7252 8.7538 8.8546 8.9040 9.1879 9.2486 9.3497 9.4808 9.5520 9.7754 9.8096 9.8886 10.0660 10.1330 10.3573 10.4652 10.5538 10.5992 10.7118 10.8682 11.0720 11.1315 11.1888 11.2859 11.3968 11.5185 11.5643 11.6237 11.7775 11.8620 11.9825 12.0926 12.1491 12.2134 12.2772 12.4176 12.5264 12.5504 12.6644 12.7666 12.8621 12.9217 13.0280 13.0917 13.2091 13.3330 13.3799 13.5206 13.6386 13.7740 13.8801 13.9968 14.1466 14.1610 14.2713 14.3643 14.4969 14.5972 14.7599 14.8004 14.8349 14.9368 15.0462 15.1769 15.3284 15.4489 15.6308 15.6633 15.7417 15.9972 16.0827 16.2522 16.3156 16.5184 16.6413 16.7553 16.8061 16.8637 17.0579 17.1180 17.2088 17.2796 17.6021 17.6576 17.7946 17.8735 18.0894 18.1254 18.1629 18.4789 18.6470 18.6556 18.8870 19.0211 19.0788 19.1762 19.3479 19.6364 19.7152 19.7537 19.8656 20.0385 20.1510 20.3860 20.5088 20.8096 20.9469 21.0102 21.1472 21.3605 21.4521 21.5258 21.6706 21.7940 22.0256 22.0476 22.1858 22.3404 22.4054 22.4644 22.6274 22.6505 22.8015 23.0199 23.1604 23.2363 23.2721 23.5806 23.6285 23.6917 23.8939 24.0782 24.2166 24.5388 24.6997 24.8483 25.0965 25.2098 25.3998 25.6493 25.9424 26.0867 26.2181 26.4395 26.5643 26.7519 26.8255 27.0298 27.2455 27.3915 27.8008 27.9751 28.2619 28.2949 28.5269 28.6692 28.8047 28.9154 29.0736 29.1694 29.3388 29.4236 29.5332 29.8483 30.0791 30.1181 30.2309 30.3498 30.5065 30.6581 30.8312 31.0513 31.2018 31.2821 31.4699 31.6415 31.9451 32.2652 32.3498 32.5871 32.7625 32.9263 32.9756 33.1426 33.4224 33.5144 33.7136 33.9707 34.0623 34.5357 34.6240 34.6690 35.0211 35.2556 35.3238 35.5636 35.7906 35.8806 36.0997 36.2608 36.3870 36.8101 37.0009 37.1258 37.1490 37.3706 37.4481 37.6517 37.7172 37.8401 38.0046 38.1159 38.3256 38.4208 38.7477 38.7880 38.9129 38.9357 39.2268 39.3971 39.5187 39.6438 39.7072 39.9621 40.0435 40.1685 40.4824 40.6480 40.7050 41.0827 41.2419 41.3778 41.7614 41.9024 42.0502 42.4089 42.5413 42.6238 42.7677 42.8536 42.9543 43.0596 43.1954 43.3397 43.5691 43.8425 43.8920 44.1140 44.1730 44.3782 44.4396 44.8466 44.9700 45.1799 45.2659 45.4337 45.6069 45.8222 45.8646 46.0983 46.2882 46.4176 46.5541 46.7956 46.8978 47.0036 47.0999 47.2710 47.2967 47.4848 47.6462 47.9527 48.3878 48.4666 48.5015 48.6768 48.8200 48.9332 49.0641 49.2066 49.2987 49.5370 49.6267 49.8264 50.1142 50.2491 50.4511 50.5334 50.8885 50.9747 51.1686 51.3328 51.5494 51.5857 51.6841 51.8725 51.9354 52.0637 52.1985 52.3504 52.5487 52.7027 52.8177 52.9492 53.0817 53.1682 53.3225 53.6595 53.9228 53.9436 54.3702 54.5458 54.6731 54.7712 55.0300 55.1387 55.4187 55.5895 55.6995 55.9537 56.0488 56.3504 56.6413 56.8806 57.0665 57.0830 57.2433 57.4220 57.6934 57.8064 57.9533 58.2234 58.2343 58.4439 58.8074 59.0874 59.2608 59.3745 59.4409 59.4792 59.6556 59.7836 59.8546 59.9254 60.2221 60.4231 60.5100 60.7759 60.9651 61.3493 61.4467 61.6640 61.9372 62.0832 62.5587 62.6740 62.8985 62.9184 62.9993 63.2015 63.5121 63.7305 64.0242 64.2246 64.4930 64.5577 64.8653 64.9207 65.0970 65.2019 65.3046 65.3974 65.4640 65.6153 65.7720 65.8830 66.0796 66.2354 66.4211 66.5969 66.7793 67.0053 67.1572 67.2123 67.5517 67.6784 67.9867 68.2448 68.5514 68.6770 69.0809 69.4179 69.7232 70.1625 70.9727 71.6657 72.0859 72.5362 72.8343 73.2567 73.4846 73.7120 74.0502 74.2545 74.4518 74.6488 74.9840 75.5110 75.9053 76.0734 76.3763 76.6923 76.7889 77.0377 77.2631 77.5159 77.6407 77.7843 78.1016 78.1314 78.1769 78.3732 78.7433 78.9218 79.0570 79.3632 79.4574 79.6797 79.7250 79.9022 79.9482 80.3191 80.3382 80.5984 80.6595 80.7176 80.9852 81.3656 81.5169 81.6537 81.7221 81.8257 82.0186 82.0990 82.1442 82.2847 82.3431 82.5885 82.7139 82.9910 83.1071 83.1758 83.3355 83.3800 83.6101 83.6746 83.8945 83.9297 84.1313 84.2882 84.7411 84.7610 84.9553 85.2663 85.4877 85.5116 85.6675 86.0884 86.2203 86.3893 86.4919 86.6548 86.8102 87.0306 87.0880 87.2984 87.3697 87.6158 87.6896 87.8951 87.9667 88.1420 88.3169 88.5891 88.7145 88.9189 89.0835 89.2774 89.4459 89.5596 89.6069 89.6613 89.9460 90.1206 90.1744 90.2839 90.3868 90.5798 90.6932 90.8767 91.0436 91.3428 91.6401 91.7225 91.8169 91.9078 92.3680 92.4879 92.5251 92.7181 92.8845 92.9590 93.0756 93.1776 93.2961 93.7374 93.8864 93.9308 94.1040 94.1771 94.3675 94.5560 94.6927 94.9183 95.2210 95.3308 95.5225 95.5642 95.7116 96.0189 96.2097 96.2470 96.6231 96.7912 96.8787 97.0134 97.5885 97.7398 97.9341 98.1473 98.2675 98.3814 98.5934 98.7512 98.8170 99.0339 99.1809 99.3616 99.5222 99.6417 99.7819 99.9899 100.1608 100.5813 101.0123 101.0847 101.1534 101.4145 101.5768 102.0063 102.2251 102.5731 102.7442 102.8209 103.0137 103.1950 103.3750 103.4868 103.7432 104.0295 104.0910 104.3606 104.4691 104.7730 105.0052 105.2363 105.5577 105.7183 105.8084 105.9016 106.0346 106.2596 106.3549 106.5088 106.6703 106.8292 107.0714 107.2422 107.3175 107.4522 107.5896 107.7182 107.9348 108.1855 108.2632 108.5094 108.8634 109.0355 109.2519 109.4356 109.7467 109.9006 109.9725 110.1955 110.5087 110.6282 110.8298 111.1578 111.1879 111.3756 111.7282 112.0377 112.1425 112.2963 112.6453 112.7400 112.8737 113.0589 113.4496 113.8982 113.9449 114.2175 114.3893 114.5063 114.7425 114.8497 115.0282 116.0151 116.1601 116.2379 116.5101 116.7973 116.9037 117.1182 117.4922 117.5595 117.6625 117.7755 117.9791 118.0667 118.1837 118.4134 118.6043 118.8480 119.0154 119.1445 119.3649 119.5695 119.7711 119.9382 120.3475 120.7511 121.0602 121.1878 121.2878 121.6111 121.9079 121.9193 121.9720 122.6863 122.8070 122.9366 123.0978 123.5539 123.7131 124.3001 125.2384 125.3783 125.9339 126.4337 126.6239 126.8418 127.6042 127.9944 128.4584 128.6659 129.1436 129.4903 129.8023 130.2318 130.3453 130.5932 131.3421 131.4912 131.6605 131.7182 131.8106 131.9323 132.0460 132.3116 132.6157 132.7049 133.0154 133.3487 133.6118 133.7966 133.8620 133.9504 134.2943 134.3836 134.5436 134.8899 135.4388 135.6673 136.0128 136.4213 136.5773 137.3588 137.5006 137.9577 138.2897 138.5304 138.6007 138.8319 139.3707 139.4677 139.9274 140.2309 140.4766 141.1292 141.3834 141.6260 142.1035 142.4378 142.7446 142.9501 143.3023 143.5194 143.7247 144.1295 144.6457 144.9853 145.6773 145.8940 145.9306 146.5858 146.8637 147.0186 147.6353 147.6959 147.8934 148.0733 148.4374 148.5866 149.1152 149.2991 149.8180 150.1097 150.2246 150.7122 151.1352 151.2835 152.0767 152.2299 152.5706 153.4982 153.8974 154.3957 154.9898 155.2023 155.2642 155.9634 156.0288 156.4270 156.9093 157.1249 157.3489 157.4904 157.8887 158.4458 159.1699 159.6257 159.9480 161.2568 161.3779 161.8762 162.3403 162.8705 164.2370 165.3021 167.2279 168.7066 170.3959 171.3335 171.7913 175.3774 176.0569 178.7518 183.1882 188.0538 189.1950 189.8906 193.1554 196.1738 201.5855 221.4746 221.5940 222.6802 222.8246 222.8945 223.3202 223.5256 223.8339 224.2976 227.2006 227.2418 227.7538 229.0142 229.5054 230.3103 247.8086 259.9322 263.1634 294.7219 294.8252 295.9862 297.2475 297.3631 298.6506 312.2850 312.4628 313.2044 550.9281 612.7430 615.7146 622.7377 624.7535 626.3324 631.5889 632.2155 633.8411 634.8026 635.0608 636.0954 638.4023 640.2779 640.6996 648.7026 650.3718 655.3983 711.7390 712.3549 716.4227 877.6166 882.2727 895.7088 901.0772 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 -0.082235 -0.102208 -0.090575 -0.073139 0.083243 -0.286317 -0.332602 -0.404654 -0.107970 -0.032332 0.170989 0.063081 -0.199551 -0.220646 0.168960 -0.138168 -0.131210 0.094400 -0.073481 -0.204552 0.080854 -0.078182 -0.111334 0.058950 0.073497 0.158557 0.151679 0.153639 0.117276 0.131119 0.133705 0.142692 0.144770 0.159142 0.145150 0.128035 0.146148 0.163271 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 17.0822 17.1022 17.0906 16.0731 6.9168 7.2863 7.3326 7.4047 6.1080 6.0323 5.8290 5.9369 6.1996 6.2206 5.8310 6.1382 6.1312 5.9056 6.0735 6.2046 5.9191 6.0782 6.1113 5.9410 5.9265 0.8414 0.8483 0.8464 0.8827 0.8689 0.8663 0.8573 0.8552 0.8409 0.8549 0.8720 0.8539 0.8367 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 -0.0822 -0.1022 -0.0906 -0.0731 0.0832 -0.2863 -0.3326 -0.4047 -0.1080 -0.0323 0.1710 0.0631 -0.1996 -0.2206 0.1690 -0.1382 -0.1312 0.0944 -0.0735 -0.2046 0.0809 -0.0782 -0.1113 0.0590 0.0735 0.1586 0.1517 0.1536 0.1173 0.1311 0.1337 0.1427 0.1448 0.1591 0.1451 0.1280 0.1461 0.1633 1.2433 1.2031 1.2117 2.4061 3.3338 2.9774 2.8642 3.0387 3.8905 3.8078 3.9324 3.5422 3.9420 4.0178 3.7247 3.9432 3.9662 4.0477 3.9617 4.0027 3.8366 3.9965 3.9836 3.8642 4.0331 0.9873 1.0069 0.9977 1.0351 1.0146 1.0137 1.0048 1.0040 1.0090 1.0040 1.0174 1.0034 0.9939 1.2433 1.2031 1.2117 2.4061 3.3338 2.9774 2.8642 3.0387 3.8905 3.8078 3.9324 3.5422 3.9420 4.0178 3.7247 3.9432 3.9662 4.0477 3.9617 4.0027 3.8366 3.9965 3.9836 3.8642 4.0331 0.9873 1.0069 0.9977 1.0351 1.0146 1.0137 1.0048 1.0040 1.0090 1.0040 1.0174 1.0034 0.9939 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0803 1.0001 1.0036 0.9672 1.1890 1.0547 0.8591 1.3282 1.7810 1.0298 1.6319 1.5974 1.3666 0.9148 1.0052 0.9601 0.9062 0.9676 1.0134 1.3130 1.3523 1.4378 0.9999 1.4672 0.9818 1.2913 1.3506 1.3703 0.9866 1.3643 0.9796 0.9556 1.3931 1.4630 0.9850 1.3826 0.9654 1.3616 0.9780 0.9621 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 -0.022302995 -2653.564965117632 5.56712 -5.19453 0.37259 -15.48022 15.98526 0.50504 1.98248 -2.05083 -0.06835 0.63132 1.60469