Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1 1 1 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 1309 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 194 Dim 970 ENuc 2575.9938116218 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 6.253e-06 Time for diagonalization 0.486 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.237 sec Total time needed 0.727 sec 17 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.5s) GEPOL surface points 1474 GEPOL Volume 2783.7934 GEPOL Surface-area 1228.3263 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -2276.65130971 2575.99381162 -4852.64512134 -8250.35488392 3397.70976258 -0.03058091 -4547.49257098 2270.84126127 2.00255854 97.000403024200 97.000403024200 194.000806048399 -149.631548963870 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6878 -2765.6528 -2765.5867 -524.4949 -523.2111 -394.5103 -393.8239 -392.3587 -283.9498 -282.2159 -282.0013 -281.9601 -281.9271 -281.3939 -281.2266 -280.7586 -280.6668 -280.6371 -280.5662 -280.5582 -280.2155 -279.4950 -279.1693 -260.9858 -260.9488 -260.8844 -199.8268 -199.7899 -199.7224 -199.5878 -199.5789 -199.5529 -199.5405 -199.4880 -199.4794 -32.9765 -32.7447 -31.2536 -29.4371 -28.5349 -27.5832 -27.5219 -27.3559 -25.6193 -24.7982 -24.3331 -23.9183 -23.6267 -23.2344 -22.3222 -21.5337 -20.4431 -20.1244 -19.6934 -19.4356 -19.3355 -18.6815 -17.9583 -17.5148 -17.1782 -16.8408 -16.3944 -16.1764 -15.8550 -15.7561 -15.4603 -15.2054 -15.0740 -15.0009 -14.9865 -14.7983 -14.3744 -14.1524 -14.1182 -14.0236 -13.9127 -13.6830 -13.4029 -13.1223 -13.0690 -12.9408 -12.5196 -12.2302 -12.0529 -11.7008 -11.6777 -11.6654 -11.3267 -11.2509 -11.2194 -10.7683 -10.6478 -10.5099 -9.8675 -9.5225 -9.1134 -8.8446 0.7296 1.0193 1.4038 1.9935 3.0499 3.2340 3.3941 3.5744 3.6280 3.8273 3.9186 4.0480 4.3691 4.4356 4.6819 4.8403 5.0061 5.0321 5.0605 5.3116 5.3877 5.4999 5.5397 5.6538 5.7832 5.8896 6.2075 6.3310 6.4070 6.6172 6.9275 6.9833 7.0684 7.1781 7.3615 7.6385 7.6979 7.8109 7.8393 7.9185 8.0883 8.2885 8.3833 8.4239 8.5293 8.5819 8.6728 8.8835 9.0667 9.2142 9.2941 9.4321 9.6263 9.7168 9.8618 9.9363 9.9897 10.1912 10.2246 10.4085 10.4761 10.5857 10.8704 10.9941 11.2074 11.3362 11.4227 11.5392 11.6272 11.6590 11.8440 11.9464 12.0624 12.1116 12.2853 12.4516 12.5472 12.6717 12.8632 13.0032 13.0610 13.1217 13.2887 13.3088 13.4131 13.5849 13.6976 13.8459 13.8552 13.9445 13.9949 14.0371 14.1332 14.2292 14.3739 14.4549 14.5159 14.6036 14.6560 14.8846 14.9094 15.1207 15.2632 15.3294 15.4419 15.5830 15.6819 15.7295 15.8266 15.9227 16.0692 16.2059 16.3972 16.5873 16.7621 16.8984 16.9847 17.0557 17.3178 17.3833 17.4971 17.6926 17.7116 17.8058 18.1161 18.2082 18.4216 18.5224 18.6844 18.8224 18.9143 19.1699 19.2462 19.3943 19.4538 19.6892 19.7872 20.0128 20.2919 20.4752 20.7341 20.8041 20.9814 21.0469 21.1777 21.4563 21.5590 21.6298 21.7728 22.1342 22.3218 22.5257 22.5677 22.6997 22.8128 22.8746 23.2398 23.2580 23.3618 23.5719 23.6928 23.8496 23.9321 24.2001 24.2657 24.5600 24.7802 24.9079 25.0504 25.3332 25.5760 25.6477 25.8794 25.9540 26.2566 26.4004 26.6835 26.9169 27.0722 27.3633 27.5480 27.6495 27.6781 27.9531 28.2006 28.2514 28.2908 28.5866 28.8220 29.0841 29.3407 29.3960 29.6026 29.7040 29.9745 30.0701 30.2044 30.2930 30.4837 30.6403 30.9883 31.0473 31.1041 31.3269 31.5141 31.7222 31.9604 32.1788 32.2391 32.3050 32.5566 32.6630 32.7647 32.9909 33.1940 33.4008 33.5661 33.6724 33.8547 34.1414 34.2999 34.4814 34.5236 34.7599 34.8363 35.0595 35.1618 35.5917 35.6539 35.8396 35.9976 36.2072 36.4103 36.6391 36.7030 37.0276 37.0822 37.1832 37.4045 37.6670 37.8435 37.9824 38.1977 38.2319 38.5006 38.6890 38.8927 38.9536 39.1810 39.3627 39.6969 39.7542 39.8704 40.0568 40.3091 40.6175 40.8358 41.0046 41.1169 41.2205 41.5407 41.7024 41.9136 42.0758 42.2127 42.4354 42.6033 42.8943 42.9707 43.0813 43.0876 43.3312 43.6526 43.6822 43.8110 43.8433 44.0406 44.1527 44.4750 44.5420 44.7655 45.1743 45.3177 45.3549 45.5241 45.8051 45.8850 46.0228 46.1770 46.4399 46.5774 46.6321 46.8807 46.9755 47.0398 47.2284 47.3501 47.7351 47.8791 48.1425 48.2524 48.4256 48.6453 48.7986 49.0167 49.3467 49.5143 49.6986 50.1434 50.1660 50.3074 50.5740 50.7505 50.9705 51.2565 51.3386 51.5632 51.7425 51.8822 52.1486 52.2259 52.4903 52.5622 52.7268 52.9367 53.1898 53.3386 53.3687 53.6065 53.7215 53.7620 54.2414 54.4627 54.8161 54.9886 55.0760 55.2587 55.4289 55.4803 55.8635 56.2528 56.4168 56.9105 57.0407 57.2369 57.3360 57.4449 57.6743 57.6997 57.8792 58.3522 58.3615 58.5746 58.6581 58.8226 59.1436 59.3609 59.3716 59.5842 59.7958 59.9169 60.0034 60.2231 60.3153 60.5192 60.7603 60.9399 60.9567 61.3415 61.4920 61.7063 62.1070 62.4613 62.5270 63.0062 63.2450 63.3409 63.5317 63.5925 63.7166 63.9734 64.0424 64.2512 64.4689 64.5436 64.6927 64.9368 65.0738 65.2308 65.6141 65.7053 65.8444 65.9599 66.1861 66.2967 66.6132 66.7941 66.8420 67.0243 67.2055 67.6009 67.6652 67.9819 68.1192 68.5952 68.8688 69.2056 69.7471 69.9098 70.4603 70.7292 70.7502 71.1677 71.4444 71.6871 72.2449 72.5365 72.9472 73.2882 73.6245 73.7601 74.0972 74.1496 74.5094 74.6794 74.9991 75.2573 75.4349 75.9742 76.0913 76.2677 76.3361 76.4776 76.8234 76.9784 77.0515 77.3635 77.6524 78.1446 78.2781 78.8317 78.8994 79.0659 79.2499 79.3663 79.7761 79.9819 80.0461 80.4036 80.5851 80.8217 80.9151 81.1350 81.3135 81.3620 81.5866 81.7476 81.8285 81.8925 82.0743 82.1546 82.3406 82.4629 82.8544 82.9621 83.0899 83.2124 83.3735 83.5707 83.6882 83.9158 83.9930 84.2671 84.2872 84.5251 84.7089 84.7458 85.0147 85.2561 85.3724 85.4993 85.6831 85.8754 85.9430 86.0737 86.3608 86.7019 86.8531 86.9877 87.1593 87.5160 87.6458 87.8335 87.9106 88.1784 88.2971 88.3692 88.5397 88.6160 88.6979 88.8895 89.0297 89.1797 89.3446 89.4970 89.5948 89.7795 89.8777 89.9518 90.2390 90.4270 90.5593 90.8179 90.8976 91.0514 91.3423 91.4326 91.5353 91.8398 92.0330 92.1230 92.2397 92.4391 92.5971 92.7797 92.9071 92.9928 93.3416 93.4672 93.6520 94.0810 94.1531 94.4935 94.5150 94.6185 94.7533 95.1045 95.2824 95.4553 95.6332 95.7581 96.2715 96.3086 96.5615 96.6728 96.7876 96.8715 97.1964 97.3887 97.5669 97.6981 97.7433 97.8529 98.0201 98.0632 98.3968 98.5258 98.9468 98.9807 99.1293 99.7295 99.9723 100.0851 100.2855 100.6573 100.8145 101.0332 101.1521 101.2705 101.3205 101.4161 101.6692 101.8977 102.0543 102.1891 102.3096 102.6935 102.8167 103.0009 103.1257 103.3410 103.3985 103.8829 103.9727 104.2178 104.3792 104.5129 104.8735 105.0644 105.4189 105.5942 105.9093 105.9900 106.1686 106.2605 106.4022 106.6788 106.8099 106.9616 107.5333 107.6116 107.8569 108.1429 108.3149 108.3864 108.6151 109.0100 109.1003 109.2345 109.4641 109.7184 109.8150 109.8529 110.1274 110.7580 110.9005 111.3968 111.6444 111.8421 111.8881 112.2635 112.4237 112.5235 112.8531 113.1809 113.2777 113.4046 113.4312 113.6701 113.7908 114.1220 114.3654 114.5454 114.6545 114.8016 115.1640 115.2878 115.4289 115.5449 115.6655 116.0438 116.1764 116.4580 116.5056 116.7298 117.1602 117.2693 117.6356 117.8061 117.9492 118.2012 118.3115 118.4068 118.7513 119.0218 119.1747 119.4356 119.7489 120.0008 120.3151 120.4584 120.6436 120.8566 121.1862 121.4282 121.4744 121.7573 122.2201 122.2724 122.4236 122.6326 122.7438 123.0116 123.1728 123.6478 123.9481 124.2454 124.5743 125.3352 125.3719 125.6630 126.1012 126.3798 126.9128 127.0337 127.5098 127.6688 127.9659 128.2294 128.5743 128.9244 129.4324 129.5483 130.3872 130.6015 131.0705 131.2588 131.5471 131.7927 131.8401 132.1043 132.4902 132.7345 133.3282 133.4585 133.6293 133.7534 134.0030 134.3394 134.5325 134.6626 134.8943 135.2027 135.3455 135.6180 136.1189 136.4793 136.9175 137.1854 137.4023 137.6289 138.2581 138.6346 138.8400 139.0477 139.3711 139.5612 140.1328 140.2019 140.3894 140.8128 140.9687 141.3473 141.8251 142.0572 142.6011 142.7878 143.2557 143.3633 143.8067 144.1493 144.4931 144.9115 145.2203 145.8724 146.0084 146.2457 146.4942 146.6735 147.3097 147.5756 148.2484 148.3800 148.4928 148.6640 148.8836 149.1336 149.5423 149.7344 149.7588 149.9934 150.3448 151.0976 151.2725 151.4066 151.6269 151.8618 152.0636 152.2741 152.3835 152.7643 153.0289 153.1979 153.5546 153.5881 154.0208 154.2903 154.4197 154.6806 155.1218 155.3151 155.5351 156.2486 156.4060 156.6831 157.0351 157.1054 157.5349 157.8119 158.2822 158.8722 159.4522 159.7738 159.9463 160.5179 160.7656 161.7884 162.0569 162.5747 163.4694 164.4504 164.7872 166.2844 167.8726 168.9799 169.6602 170.8091 172.1187 172.9387 173.4208 176.2485 177.3304 177.9357 179.3727 179.4214 182.9278 184.4478 187.5279 189.1143 189.7258 193.0483 196.1441 196.3728 198.7315 200.3867 204.3213 221.4602 222.5860 222.7410 222.8757 223.7161 224.1882 224.2783 224.5651 224.6261 227.2780 227.6099 227.9355 229.1841 229.3841 230.7977 295.0232 295.7377 296.3729 297.2164 298.1179 298.7338 312.0516 313.1571 313.4534 612.6027 622.8547 623.7903 630.1569 632.2948 635.0275 637.8993 641.3908 642.4770 643.0338 645.6328 646.3701 646.6741 648.0852 648.5786 714.1158 715.9283 716.3649 883.1420 900.9813 905.5345 1201.6760 1211.8948 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.068182 -0.063153 -0.072288 -0.345451 -0.465306 -0.062974 0.037918 -0.379166 -0.114190 -0.102369 -0.089091 -0.010465 0.232288 -0.281512 0.246514 -0.183949 0.059556 -0.069698 0.033784 -0.125529 -0.041084 -0.116983 0.015250 0.132405 0.112454 0.115336 0.124999 0.071061 0.082581 0.118455 0.125221 0.106191 0.080349 0.088576 0.207713 0.171813 0.168977 0.129258 0.130690 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 17.0682 17.0632 17.0723 8.3455 8.4653 7.0630 6.9621 7.3792 6.1142 6.1024 6.0891 6.0105 5.7677 6.2815 5.7535 6.1839 5.9404 6.0697 5.9662 6.1255 6.0411 6.1170 5.9848 0.8676 0.8875 0.8847 0.8750 0.9289 0.9174 0.8815 0.8748 0.8938 0.9197 0.9114 0.7923 0.8282 0.8310 0.8707 0.8693 17.0000 17.0000 17.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0682 -0.0632 -0.0723 -0.3455 -0.4653 -0.0630 0.0379 -0.3792 -0.1142 -0.1024 -0.0891 -0.0105 0.2323 -0.2815 0.2465 -0.1839 0.0596 -0.0697 0.0338 -0.1255 -0.0411 -0.1170 0.0152 0.1324 0.1125 0.1153 0.1250 0.0711 0.0826 0.1185 0.1252 0.1062 0.0803 0.0886 0.2077 0.1718 0.1690 0.1293 0.1307 1.2424 1.2491 1.2276 2.0414 2.0257 3.0141 3.1797 3.1232 3.8671 3.8344 3.8735 3.8355 4.3036 3.9334 3.8649 3.9271 4.0341 3.9020 3.8405 4.1105 3.9497 3.9582 3.8864 0.9939 1.0207 1.0053 1.0129 1.0100 1.0107 1.0152 1.0047 1.0046 1.0044 1.0017 0.9789 1.0025 1.0040 1.0174 1.0200 1.2424 1.2491 1.2276 2.0414 2.0257 3.0141 3.1797 3.1232 3.8671 3.8344 3.8735 3.8355 4.3036 3.9334 3.8649 3.9271 4.0341 3.9020 3.8405 4.1105 3.9497 3.9582 3.8864 0.9939 1.0207 1.0053 1.0129 1.0100 1.0107 1.0152 1.0047 1.0046 1.0044 1.0017 0.9789 1.0025 1.0040 1.0174 1.0200 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0676 1.0562 1.0271 0.8852 1.1159 1.8977 0.8503 0.8672 1.2986 0.9829 1.0610 1.1865 1.7283 1.3367 0.9546 0.9937 0.9902 0.9143 0.9986 0.9778 0.9231 0.9984 1.0020 1.0207 0.9870 0.9932 0.9821 0.9977 1.2887 1.2953 1.7469 0.9400 0.9543 1.3817 1.3713 0.9666 1.3616 0.9721 1.3587 0.9845 0 17 1 18 2 22 3 11 3 14 4 12 5 8 5 9 5 12 6 12 6 15 6 16 7 16 7 19 8 10 8 23 8 24 9 11 9 25 9 26 10 13 10 27 10 28 11 29 11 30 13 31 13 32 13 33 14 17 14 18 15 19 15 34 16 35 17 20 18 21 19 36 20 22 20 37 21 22 21 38 -0.028328474 -2276.679638188216 -35.21813 34.76737 -0.45076 -4.27685 2.41616 -1.86069 -0.31839 -1.54205 -1.86044 2.66957 6.78550