Orca 4.2.1 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 38 39 40 Cl N N N N C C 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 H H H H 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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 1365 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 993 ENuc 2147.2142240792 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 5.444e-06 Time for diagonalization 0.533 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.239 sec Total time needed 0.775 sec 17 7 7 7 7 6 6 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 1 1 1 1 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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 8 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1413.50980270 2147.21422408 -3560.72402678 -6194.04798920 2633.32396242 -2822.27191524 1408.76211254 2.00337011 87.999802535742 87.999802535742 175.999605071484 -115.434433163275 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.2764 -395.1837 -393.3184 -392.8200 -392.3209 -281.9816 -281.8412 -281.6451 -281.5011 -281.0718 -281.0152 -280.7280 -280.4328 -280.2730 -280.2325 -280.1918 -280.1494 -280.1400 -280.1339 -280.1169 -280.1002 -280.0958 -280.0718 -279.9941 -260.5756 -199.4099 -199.1807 -199.1726 -33.2341 -28.7472 -28.2180 -27.7632 -27.4294 -26.6929 -26.4407 -25.9221 -24.6405 -24.0616 -23.9661 -23.7342 -23.0582 -22.1180 -20.8298 -20.3635 -20.1785 -20.0739 -19.6296 -19.4664 -19.0261 -18.2575 -17.6836 -17.0772 -16.9253 -16.4707 -16.2661 -15.7571 -15.6694 -15.4808 -15.3265 -15.1916 -15.1142 -14.6916 -14.5735 -14.5399 -14.3304 -14.2028 -14.0688 -13.6338 -13.5238 -13.1916 -13.0041 -12.8151 -12.6354 -12.3690 -12.2943 -12.2031 -12.0769 -11.9737 -11.6570 -11.6424 -11.1816 -10.7577 -10.4584 -10.0414 -9.8969 -9.7481 -9.5464 -8.8037 0.9761 1.1588 1.3412 1.5087 1.9487 2.5311 2.5799 2.7744 3.0920 3.2614 3.3653 3.5423 3.7225 4.0329 4.2366 4.4036 4.5065 4.5966 4.7102 4.8270 4.9587 4.9770 5.1578 5.2434 5.3597 5.4177 5.7337 5.8687 5.9361 6.0620 6.1850 6.2430 6.3515 6.4578 6.8812 6.9085 7.1584 7.3626 7.4286 7.5828 7.7191 7.7978 7.9913 8.1013 8.1662 8.3543 8.4313 8.4750 8.6499 8.7155 8.8242 8.9037 9.1522 9.2745 9.3291 9.4792 9.6848 9.7747 9.8029 9.8272 10.0241 10.1469 10.3929 10.4186 10.5590 10.7210 10.9341 10.9489 10.9894 11.2872 11.3414 11.3969 11.5719 11.6002 11.6767 11.7483 11.8635 11.9246 12.0379 12.2234 12.3593 12.5131 12.6825 12.8080 12.8304 12.9869 13.0279 13.1612 13.3046 13.3163 13.4963 13.5551 13.6328 13.6969 13.7258 13.8545 13.9810 14.1048 14.1825 14.2291 14.3281 14.4661 14.5905 14.6474 14.8356 15.0540 15.1796 15.2640 15.2974 15.4090 15.6035 15.6538 15.7069 15.7878 15.9255 16.0021 16.1821 16.2393 16.3058 16.5290 16.5331 16.6050 16.8390 17.1579 17.2517 17.3925 17.4891 17.5827 17.7748 17.8243 17.9638 18.1045 18.4020 18.5013 18.6108 18.8055 18.9575 19.0502 19.1706 19.5703 19.8127 19.8720 19.9146 19.9910 20.2783 20.5105 20.5974 20.7526 20.7696 20.9281 21.0012 21.2355 21.3233 21.5834 21.6563 21.8252 21.9083 22.1173 22.2957 22.4706 22.4866 22.7533 22.8707 23.0441 23.1624 23.2015 23.2999 23.5475 23.6627 23.8103 23.9092 24.1038 24.1227 24.3446 24.5079 24.7102 24.9582 25.1877 25.2972 25.6300 25.7374 26.0179 26.0208 26.2011 26.2554 26.4471 26.6859 26.7681 26.8717 27.0346 27.2249 27.3536 27.6839 27.8395 27.9318 28.2341 28.4560 28.8191 28.8492 29.0787 29.1632 29.2519 29.3922 29.7047 29.8578 29.9424 30.1116 30.1823 30.3607 30.4996 30.6576 30.8203 31.0497 31.1176 31.3479 31.5090 31.6698 31.9089 32.0717 32.0923 32.3201 32.4283 32.6834 32.7463 32.9684 33.0100 33.1497 33.2412 33.3439 33.5275 33.7884 33.9670 34.0520 34.4328 34.5312 34.7949 34.8399 35.0440 35.1734 35.3082 35.4858 35.8769 35.9721 36.1476 36.2295 36.4482 36.6908 36.7541 36.9535 37.0192 37.2217 37.3365 37.5201 37.7217 37.7849 37.9221 37.9814 38.1148 38.3096 38.4645 38.6200 38.6854 38.8425 39.0973 39.2237 39.3794 39.6148 39.8458 39.8799 40.0466 40.0774 40.2924 40.4140 40.6546 40.7116 40.8569 41.2135 41.2450 41.4268 41.5757 41.7094 41.8871 41.9404 42.0730 42.3050 42.3983 42.5586 42.6674 42.9711 43.0946 43.2462 43.3485 43.4891 43.6257 43.7251 43.8698 44.0690 44.3663 44.5382 44.6075 44.8398 44.9173 45.1206 45.1471 45.2486 45.3760 45.5510 45.8125 46.0686 46.1099 46.5171 46.6183 46.7127 46.9589 47.1942 47.3434 47.4669 47.6342 47.8607 48.1167 48.1525 48.3759 48.4305 48.7431 48.8550 49.1914 49.2835 49.5857 49.6982 49.7557 50.0678 50.2012 50.3341 50.4852 50.7663 50.9086 51.1745 51.2562 51.5885 51.6600 51.9483 52.0738 52.2226 52.4311 52.5072 52.5754 52.8198 52.9038 53.1740 53.3896 53.4367 53.7669 53.8136 54.2938 54.7721 54.9898 55.0452 55.3261 55.6526 55.8606 56.0867 56.3945 56.5373 56.8525 57.0004 57.1752 57.4573 57.5331 57.7912 58.1615 58.2759 58.6162 58.6857 58.9561 59.1635 59.5378 59.6507 59.7592 59.9959 60.1726 60.3650 60.5495 60.7752 60.9549 61.3156 61.5627 61.9025 61.9923 62.5617 62.5803 63.0923 63.5006 63.7061 64.0149 64.2680 64.3135 64.7511 64.9193 65.1754 65.3410 65.4536 65.7474 65.9673 66.1685 66.3205 66.4679 66.6987 67.0239 67.0465 67.4039 67.5309 67.7366 67.7582 67.9898 68.3923 68.6346 68.8297 68.8894 69.6784 69.8764 70.1778 70.4717 70.9377 71.0545 71.2341 71.6181 72.3275 72.6282 72.7455 73.0553 73.2690 73.5952 73.8264 73.9763 73.9821 74.5290 74.5649 74.9608 75.1150 75.4165 75.5041 75.7972 76.2023 76.3050 76.4292 76.5921 76.8881 76.9608 77.2404 77.4755 77.5178 77.8582 77.9689 78.1617 78.2431 78.3152 78.4914 78.8621 79.0954 79.2155 79.3783 79.4130 79.7980 79.9807 80.1031 80.2125 80.3156 80.6844 80.7931 80.8241 81.0024 81.3263 81.6083 81.6582 81.7967 82.1857 82.2833 82.4448 82.5011 82.5972 82.8349 83.0147 83.2208 83.3210 83.4633 83.6334 83.6734 83.9091 84.2219 84.3535 84.5000 84.6271 84.8217 84.8890 85.0715 85.1306 85.2495 85.4530 85.5812 85.7660 85.9140 86.1047 86.1198 86.2839 86.5135 86.7970 86.9296 86.9727 87.1904 87.4626 87.4939 87.6337 87.7745 87.8133 87.9503 88.1068 88.2600 88.3624 88.4204 88.8019 88.9317 89.2092 89.3663 89.4685 89.6263 89.8022 89.9261 90.1779 90.2050 90.2701 90.3968 90.5970 90.6718 90.7862 90.8402 91.1446 91.2669 91.5449 91.6576 91.7285 91.9154 92.2356 92.2481 92.3770 92.4853 92.5695 92.7755 92.8262 93.0965 93.2391 93.3651 93.4982 93.5826 93.6547 93.7910 93.9158 94.0757 94.2524 94.3711 94.7610 94.9163 94.9456 94.9847 95.1200 95.3487 95.3823 95.5348 95.8008 95.8786 96.0102 96.1179 96.6380 96.7117 97.0449 97.1296 97.2520 97.5888 97.5986 97.8402 98.0729 98.4005 98.4997 98.5505 98.7750 99.0424 99.0987 99.2938 99.4709 99.5729 99.8625 99.9315 100.0929 100.2564 100.6505 100.7217 100.9093 100.9609 101.1808 101.4268 101.4517 101.9468 102.0578 102.2314 102.5099 102.6743 102.9326 103.1153 103.3785 103.5415 103.7481 103.7952 103.9003 104.0665 104.5148 104.7233 104.8051 104.8460 105.2028 105.2315 105.5213 105.5650 105.7278 105.8422 105.9858 106.2846 106.3457 106.5072 106.7423 106.7650 106.8255 107.2039 107.2741 107.4010 107.5604 107.6836 107.7943 108.1303 108.1675 108.3161 108.5450 108.6626 108.7504 108.8553 109.0553 109.2686 109.3997 109.7122 109.9020 109.9567 110.2345 110.2552 110.3726 110.5687 110.8014 110.9485 111.1027 111.4195 111.6594 111.7668 111.9491 112.1208 112.3196 112.5586 112.8059 113.0246 113.1522 113.3280 113.5500 113.8209 113.9089 114.1182 114.2886 114.6784 114.8603 115.2416 115.4158 115.6713 115.9186 116.0244 116.1258 116.2903 116.6254 116.7444 117.0394 117.2279 117.3599 117.5538 117.6145 117.9069 118.0542 118.1633 118.4424 118.5012 118.7318 118.9885 119.1260 119.2413 119.5256 119.6356 119.7360 119.9515 120.1843 120.3256 120.6021 120.6971 120.7896 121.0772 121.1766 121.2989 121.4142 121.6753 121.7139 121.9245 122.4957 122.7476 122.8215 123.0753 123.2007 123.2359 123.8280 124.0671 124.2855 124.4420 124.7360 124.9613 125.4832 125.9229 126.3123 126.4886 126.9873 127.1332 127.2572 127.5135 127.9295 128.2152 128.4178 128.6707 128.7575 129.0737 129.2989 129.3513 129.4828 129.7398 129.7998 130.3339 130.6611 131.0393 131.2027 131.3460 131.4811 131.6326 131.9376 132.1077 132.3675 132.4700 132.5699 132.7861 132.9538 133.0344 133.2416 133.6824 133.9502 134.2739 134.4342 134.5549 134.7875 134.9176 135.5786 135.6453 135.7051 136.0434 136.1871 136.3901 136.6397 136.9411 137.5732 137.8605 137.9985 138.2441 138.3120 138.6767 138.7534 138.7859 139.0625 139.2394 139.3564 139.9063 139.9270 140.3167 140.4674 140.7668 140.9566 141.5765 141.9792 142.2078 142.7492 143.0917 143.2658 143.9054 144.0097 144.1016 144.6037 144.8405 145.5115 145.9059 146.1298 146.2878 146.4634 146.6469 146.9339 147.2279 147.8111 148.1438 148.3569 148.5540 148.7819 148.9331 149.0287 149.0760 149.3637 149.5406 149.6547 150.1992 150.8858 151.0898 151.2453 151.6231 151.8947 152.3612 152.9635 153.1367 153.1884 153.7304 154.0081 154.2684 155.1846 155.4112 155.7540 155.9952 156.2253 156.6708 156.8452 157.3331 157.6644 157.8646 158.4358 158.7185 159.1698 159.3106 159.7784 160.3250 160.7112 160.7757 161.6123 161.8286 162.4577 163.1429 163.7245 165.1645 165.8212 166.8741 167.6430 168.2778 170.9139 171.5729 171.7874 172.3049 173.8736 175.7614 178.8148 183.1579 184.7155 195.9553 221.7627 223.0519 224.4596 227.3853 229.9490 295.5548 297.5463 313.1915 618.2636 625.0820 629.3136 631.1559 634.6289 635.2949 635.5619 635.7085 636.9752 637.8923 638.4376 640.0526 641.5137 642.2584 645.1518 647.8367 648.6879 656.1793 659.4989 714.1770 878.2877 882.7729 883.2838 902.2883 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 39 40 Cl N N N N C C 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 H H H H -0.088832 0.107664 -0.333940 -0.330476 0.021351 0.827953 -0.209579 -0.190137 -0.186503 -0.144846 0.097497 -0.523876 -0.112628 -0.261201 -0.169855 -0.191015 -0.131298 -0.145310 0.058293 -0.116320 -0.140617 -0.115905 0.079744 0.092790 0.119570 0.101056 0.134747 0.149483 0.105308 0.106657 0.130768 0.114697 0.107555 0.120290 0.130314 0.128977 0.152863 0.131263 0.115752 0.122507 0.135240 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 Cl N N N N C C 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 H H H H 17.0888 6.8923 7.3339 7.3305 6.9786 5.1720 6.2096 6.1901 6.1865 6.1448 5.9025 6.5239 6.1126 6.2612 6.1699 6.1910 6.1313 6.1453 5.9417 6.1163 6.1406 6.1159 5.9203 5.9072 0.8804 0.8989 0.8653 0.8505 0.8947 0.8933 0.8692 0.8853 0.8924 0.8797 0.8697 0.8710 0.8471 0.8687 0.8842 0.8775 0.8648 17.0000 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 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 1.0000 -0.0888 0.1077 -0.3339 -0.3305 0.0214 0.8280 -0.2096 -0.1901 -0.1865 -0.1448 0.0975 -0.5239 -0.1126 -0.2612 -0.1699 -0.1910 -0.1313 -0.1453 0.0583 -0.1163 -0.1406 -0.1159 0.0797 0.0928 0.1196 0.1011 0.1347 0.1495 0.1053 0.1067 0.1308 0.1147 0.1076 0.1203 0.1303 0.1290 0.1529 0.1313 0.1158 0.1225 0.1352 1.2181 3.3055 2.8413 3.0679 3.1041 3.1570 3.8291 3.8900 3.6701 3.8262 3.5438 4.0830 3.8672 4.0548 3.9845 3.9627 3.9360 3.9969 4.0698 3.9405 3.9497 3.9996 4.0267 3.8672 1.0453 1.0027 1.0106 0.9968 1.0096 1.0029 1.0188 1.0168 1.0103 1.0161 1.0052 1.0008 1.0011 0.9991 1.0155 1.0122 0.9993 1.2181 3.3055 2.8413 3.0679 3.1041 3.1570 3.8291 3.8900 3.6701 3.8262 3.5438 4.0830 3.8672 4.0548 3.9845 3.9627 3.9360 3.9969 4.0698 3.9405 3.9497 3.9996 4.0267 3.8672 1.0453 1.0027 1.0106 0.9968 1.0096 1.0029 1.0188 1.0168 1.0103 1.0161 1.0052 1.0008 1.0011 0.9991 1.0155 1.0122 0.9993 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9976 1.0260 0.8845 1.3005 0.1115 1.6043 1.6251 1.3644 3.0379 0.7977 0.7935 0.7829 0.7897 0.9040 0.9835 1.0054 0.9898 1.0036 0.1183 1.2895 1.3340 0.8855 1.0354 1.0131 1.3145 1.3364 1.4350 0.9789 1.5056 0.9880 1.4490 1.0022 1.4464 0.9913 1.4191 0.9878 1.4193 0.9777 0.9589 0.9819 1.3491 0.9927 1.3986 0.9814 0.9737 0 23 1 2 1 7 1 18 2 18 2 22 3 18 3 22 4 11 5 6 5 7 5 8 5 11 6 9 6 24 6 25 7 26 7 27 8 11 8 12 8 13 9 10 9 28 9 29 10 14 10 15 12 16 12 30 13 17 13 31 14 20 14 32 15 21 15 33 16 19 16 34 17 19 17 35 18 36 19 37 20 23 20 38 21 23 21 39 22 40 -0.027094963 -1413.536897663040 -9.42204 10.20074 0.77869 7.54224 -6.12253 1.41971 5.43033 -5.21691 0.21342 1.63325 4.15138