Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 39 40 41 Cl F F F O O N N N 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 1 2 2 2 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/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 1490 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 204 Dim 1058 ENuc 2578.6503749366 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 4.647e-06 Time for diagonalization 0.305 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.274 sec Total time needed 0.583 sec 17 9 9 9 8 8 7 7 7 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 1 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/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 8 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1769.51935927 2578.65037494 -4348.16973421 -7553.85309558 3205.68336137 -3533.32454716 1763.80518788 2.00323968 102.000124097980 102.000124097980 204.000248195960 -141.172025031003 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 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.4528 -675.1558 -675.0933 -675.0090 -525.0524 -523.2610 -395.3534 -393.5672 -392.5280 -286.4886 -282.1198 -282.0596 -282.0094 -281.8527 -281.7534 -281.4585 -281.2572 -280.9785 -280.7284 -280.5213 -280.4925 -280.4429 -280.4251 -280.3744 -280.3741 -280.3225 -279.7404 -260.7522 -199.5894 -199.3546 -199.3485 -39.0101 -36.4865 -36.3533 -33.4721 -33.4668 -31.5063 -28.4233 -28.0224 -27.5642 -26.7019 -26.4434 -25.2374 -24.9461 -24.4159 -24.1093 -23.2042 -22.8807 -22.3872 -21.2341 -20.6538 -20.6323 -20.5536 -20.0010 -19.7920 -19.3934 -18.9837 -18.9590 -18.8052 -18.0530 -17.4973 -17.4347 -17.0826 -16.7628 -16.5448 -16.3318 -16.0361 -15.7166 -15.6569 -15.5492 -15.4488 -15.2820 -15.1572 -15.0204 -14.7084 -14.6051 -14.4752 -14.4276 -14.3436 -14.1542 -13.9747 -13.9350 -13.7823 -13.5732 -13.3846 -13.2957 -13.1205 -12.9907 -12.6820 -12.4644 -12.3754 -11.7584 -11.5222 -11.3850 -10.9710 -10.7013 -10.4237 -10.2064 -10.1715 -10.0186 -9.4851 -8.7635 0.6478 0.9305 1.1898 1.4414 1.8195 2.6680 2.7944 3.0556 3.4759 3.6998 3.8540 4.1211 4.1860 4.2371 4.4238 4.5957 4.6430 4.7508 4.8484 4.9376 5.0860 5.2364 5.3579 5.4146 5.5417 5.6599 5.7405 6.0598 6.0857 6.2025 6.3031 6.5100 6.7660 6.8870 7.0329 7.2470 7.2915 7.4048 7.4189 7.5889 7.7209 7.8244 8.0085 8.1249 8.2980 8.3472 8.4061 8.4693 8.5584 8.6520 8.7582 8.9089 9.0665 9.2868 9.3462 9.4008 9.5446 9.6890 9.7840 9.8807 9.9320 10.0336 10.2084 10.3154 10.3851 10.5440 10.6212 10.6948 10.9560 11.0786 11.1555 11.2744 11.3050 11.4681 11.5232 11.6919 11.8158 11.9796 12.0351 12.0388 12.1424 12.2803 12.3004 12.4583 12.4865 12.5363 12.5790 12.7277 12.9578 12.9949 13.1388 13.2499 13.3524 13.4257 13.5410 13.6684 13.7325 13.8373 13.9092 13.9533 14.1730 14.3535 14.5361 14.5597 14.6366 14.7132 14.9937 15.0464 15.0740 15.3308 15.4045 15.5252 15.5471 15.7029 15.7457 15.8268 15.9620 16.0275 16.1837 16.4374 16.5161 16.6793 16.7496 16.8243 17.1374 17.2747 17.2980 17.4634 17.7713 17.9121 18.0916 18.1624 18.1919 18.4498 18.4746 18.6708 18.8592 18.9612 19.1837 19.2918 19.4629 19.5661 19.6570 19.7333 19.7515 19.9932 20.1389 20.1978 20.4047 20.5347 20.6338 20.7224 20.8430 20.9841 21.1463 21.3666 21.5071 21.6576 21.8089 21.9596 22.1316 22.2877 22.4154 22.4987 22.5526 22.6327 22.7728 22.9229 22.9706 23.1090 23.2801 23.3994 23.4250 23.7466 23.8710 24.1168 24.3264 24.3830 24.5606 24.7385 24.8421 25.0312 25.1040 25.2822 25.4476 25.5078 25.7332 25.8152 25.9541 26.1415 26.3025 26.4472 26.7307 26.8179 26.8721 27.0825 27.2331 27.3796 27.5615 27.9006 28.0863 28.2384 28.4038 28.4541 28.6168 28.7074 28.8659 28.9434 29.0251 29.1994 29.2694 29.3451 29.6305 29.6521 29.8635 30.0678 30.1364 30.3015 30.5698 30.6490 30.8104 30.8887 30.9779 31.2451 31.6740 31.7904 31.9163 32.1230 32.1922 32.3397 32.6070 32.7279 33.0854 33.2735 33.3543 33.5655 33.8074 34.0082 34.2152 34.3521 34.4734 34.6142 34.7263 34.9771 35.0457 35.1985 35.4900 35.6911 35.9372 36.0145 36.1339 36.3995 36.6128 36.6376 36.7203 36.8157 37.0259 37.1116 37.2393 37.3712 37.6910 37.7476 37.9168 38.0173 38.1813 38.2987 38.5220 38.7501 38.9424 39.1015 39.2162 39.3049 39.6178 39.6907 39.9484 40.1918 40.2843 40.3789 40.5275 40.5890 40.8481 41.2431 41.3104 41.4503 41.7000 41.8233 42.0605 42.2303 42.4052 42.4852 42.5849 42.9364 43.0820 43.1427 43.2941 43.3525 43.5715 43.6842 43.7844 43.8669 44.1601 44.2933 44.3361 44.4964 44.7184 44.8890 45.0937 45.2105 45.4234 45.5313 45.5665 45.7513 46.1807 46.2837 46.3488 46.6964 46.8939 47.0692 47.1594 47.4204 47.5192 47.6779 47.8729 47.9892 48.2042 48.3881 48.5328 48.7452 48.9621 48.9989 49.1503 49.3158 49.5374 49.8415 50.1249 50.5686 50.6004 50.8449 51.1789 51.3885 51.5150 51.8059 51.9065 51.9945 52.1633 52.3696 52.5507 52.7169 52.8617 52.9420 53.3626 53.5793 53.7370 53.9457 54.2569 54.3925 54.5045 54.6326 54.9449 54.9860 55.2771 55.4535 55.7140 55.8794 56.1815 56.2486 56.5433 56.7784 57.0972 57.3347 57.5623 57.7162 58.0198 58.2584 58.5150 58.6583 58.7949 59.0779 59.3311 59.3974 59.4833 59.7186 59.8645 59.9266 60.1449 60.4356 60.7940 60.8981 61.1820 61.2208 61.5244 61.8482 62.1154 62.4439 62.7549 62.8544 62.9450 63.0948 63.6326 63.6554 63.9781 64.3206 64.3993 64.6237 64.7236 64.8306 64.9770 65.0772 65.5314 65.6218 65.6944 65.8305 65.9159 66.2423 66.3058 66.6318 66.8980 67.1120 67.4112 67.5641 67.7381 67.8591 68.0332 68.3709 68.6411 68.9517 69.4549 69.6396 69.9837 70.3499 70.5784 70.9519 71.6870 72.0524 72.2683 72.5503 72.6409 72.8619 73.2638 73.4242 73.7424 73.8298 74.0296 74.4154 74.4852 74.6821 75.0463 75.3201 75.4013 75.5996 76.0593 76.3483 76.4889 76.5464 76.6707 76.8272 76.8893 77.0536 77.2037 77.4632 77.8018 78.0097 78.1806 78.5193 78.5778 78.7246 78.9462 79.0809 79.2020 79.3651 79.5179 79.9091 80.1907 80.2178 80.3292 80.4124 80.6499 80.9652 81.1499 81.1824 81.3095 81.5244 81.6102 81.6624 81.8518 81.9132 82.0675 82.1815 82.3272 82.3848 82.5167 82.5460 82.6739 83.0046 83.1004 83.3710 83.4484 83.7384 83.8282 83.8934 83.9625 84.2554 84.4745 84.6137 84.6474 84.7600 84.9175 85.1448 85.3220 85.4348 85.6576 85.7946 85.9087 86.0464 86.4703 86.5465 86.5849 86.9391 87.0313 87.2781 87.3703 87.4703 87.6170 87.7064 88.1004 88.1613 88.2314 88.2715 88.4522 88.5962 88.7301 88.8469 89.0053 89.1323 89.1669 89.2894 89.4818 89.5389 89.6380 89.7710 90.0152 90.1187 90.2367 90.4143 90.5284 90.7299 90.8698 91.1442 91.2829 91.3178 91.4320 91.4882 91.7540 91.9610 92.1326 92.2015 92.2943 92.4854 92.6080 92.8188 92.8786 93.1600 93.3901 93.4881 93.7863 93.9466 94.0251 94.1501 94.3088 94.4642 94.6226 94.9373 95.1196 95.3031 95.4379 95.4679 95.6427 95.7168 95.9967 96.0163 96.2770 96.3454 96.4214 96.8035 96.9838 97.0508 97.2987 97.4318 97.5524 97.6141 97.8392 98.0206 98.0311 98.2935 98.6614 98.6969 98.7769 98.9229 99.0906 99.1856 99.5094 99.7522 99.9571 100.1638 100.4296 100.4912 100.7912 101.0069 101.1674 101.2704 101.4612 101.7052 101.9259 102.0133 102.1829 102.7212 102.7497 102.8663 103.1849 103.4792 103.5243 103.7885 103.8907 104.1509 104.2312 104.5386 104.7523 104.9489 105.0524 105.0908 105.2600 105.3992 105.4601 105.6269 105.7366 105.9165 106.1399 106.2402 106.5289 106.6035 106.7640 107.0276 107.0958 107.3202 107.5427 107.7503 107.9321 107.9858 108.2144 108.3835 108.5125 108.6677 108.7512 109.0059 109.2925 109.4493 109.6000 109.8599 110.0458 110.1808 110.2829 110.4970 110.6772 111.0082 111.2447 111.4865 111.6375 111.7439 111.9883 112.1581 112.4165 112.5161 112.5754 112.7703 112.9431 113.1248 113.2510 113.7095 113.9349 114.1172 114.1959 114.2755 114.5000 114.7962 114.9905 115.0704 115.5091 115.6253 115.7268 115.9466 116.2696 116.4901 116.5743 116.7691 116.8486 117.2959 117.3850 117.5490 117.5831 117.6441 118.2036 118.2210 118.5164 118.7417 118.9504 118.9730 119.0539 119.2450 119.5638 119.7330 119.8300 119.9668 120.1202 120.4810 120.5156 120.6204 120.8296 120.9877 121.2421 121.3134 121.5846 121.8872 121.9743 122.5297 122.7123 122.9988 123.3121 123.6584 123.7120 124.1201 124.9400 125.2096 125.4160 125.6681 125.7714 126.1776 126.3457 126.7487 127.0014 127.3897 127.6150 128.1600 128.2258 128.4614 128.5609 129.3673 129.5519 129.8252 130.0557 130.1296 130.6089 130.8310 131.1234 131.2076 131.2769 131.3730 131.6473 131.7892 132.1941 132.2954 132.5443 132.7546 132.9869 133.1926 133.2754 133.5399 134.1646 134.3739 134.9468 135.2765 135.6461 135.9315 136.2698 136.3948 136.5032 137.0420 137.6995 137.8315 138.0906 138.1884 138.2154 138.3435 138.7674 138.9713 139.4817 139.5916 139.9722 140.0235 140.3697 141.0713 141.2393 141.5242 141.7200 141.9323 142.2397 142.5243 142.7214 143.1424 143.2667 143.8486 144.2477 144.4571 144.5972 145.3393 145.5051 146.3189 146.4259 146.5588 146.8309 146.8592 147.2458 147.5100 147.6202 147.7725 148.2263 148.4949 148.7801 148.8644 149.3753 149.7531 150.1871 150.4644 150.8219 151.0039 151.0638 151.2633 151.6351 152.3180 152.5299 152.6215 153.1933 153.3891 154.1014 154.2546 154.8765 155.5453 155.7854 155.8603 156.1462 156.6343 156.7661 157.1780 157.4276 157.8125 157.9149 158.2325 158.5532 158.7401 159.0343 159.5557 159.7794 159.9331 161.0677 161.5060 162.6235 164.6811 165.8273 166.7661 167.1317 168.8973 169.1659 170.6605 171.3454 172.3285 172.4363 173.1150 175.6895 179.8292 180.6242 182.7439 183.0584 185.5690 185.7840 187.3972 187.9012 188.4429 189.0369 189.0811 189.1458 189.2577 189.4393 189.5661 189.7562 189.8253 190.2400 190.6622 192.7462 193.1676 193.4874 193.8830 195.3756 195.4901 195.6999 196.9154 197.2395 198.0968 201.4858 203.4610 204.0056 204.6203 205.0089 206.4107 207.0385 209.2449 210.0006 210.7086 221.4344 222.7025 223.2954 227.1130 228.6483 229.5209 229.5465 230.3313 233.4746 234.7481 236.5397 239.5495 241.6287 242.0164 244.9370 246.6751 247.8834 248.5790 251.4233 252.1561 294.6997 297.2049 312.3655 614.2021 617.7680 625.2872 625.8138 628.6029 631.6063 632.1694 634.1040 634.2433 636.3172 636.3964 637.8215 639.8299 642.4718 648.3972 649.6239 653.4294 656.2306 712.8451 878.6359 883.4916 902.6564 1211.1406 1214.6293 1560.2141 1562.0025 1566.2578 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 41 Cl F F F O O N N N 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 -0.075799 -0.149877 -0.173036 -0.180704 -0.372455 -0.296571 0.108158 -0.344128 -0.329923 0.426127 0.019358 -0.197557 -0.340925 -0.208103 -0.176372 -0.072599 -0.161900 0.168872 0.542889 0.060250 0.082479 0.240274 -0.172505 -0.206993 -0.109907 -0.091424 0.060584 0.099370 0.144699 0.127881 0.071922 0.107148 0.130622 0.129340 0.207491 0.135924 0.139360 0.137942 0.137061 0.132144 0.125369 0.125513 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 Cl F F F O O N N N 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 17.0758 9.1499 9.1730 9.1807 8.3725 8.2966 6.8918 7.3441 7.3299 5.5739 5.9806 6.1976 6.3409 6.2081 6.1764 6.0726 6.1619 5.8311 5.4571 5.9398 5.9175 5.7597 6.1725 6.2070 6.1099 6.0914 5.9394 0.9006 0.8553 0.8721 0.9281 0.8929 0.8694 0.8707 0.7925 0.8641 0.8606 0.8621 0.8629 0.8679 0.8746 0.8745 17.0000 9.0000 9.0000 9.0000 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 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 -0.0758 -0.1499 -0.1730 -0.1807 -0.3725 -0.2966 0.1082 -0.3441 -0.3299 0.4261 0.0194 -0.1976 -0.3409 -0.2081 -0.1764 -0.0726 -0.1619 0.1689 0.5429 0.0602 0.0825 0.2403 -0.1725 -0.2070 -0.1099 -0.0914 0.0606 0.0994 0.1447 0.1279 0.0719 0.1071 0.1306 0.1293 0.2075 0.1359 0.1394 0.1379 0.1371 0.1321 0.1254 0.1255 1.2287 1.1524 1.1237 1.1126 2.0434 2.1108 3.3222 2.8617 3.0606 3.6823 3.5105 3.9418 3.9751 4.0216 3.9928 3.9320 4.0145 3.9009 4.4601 4.0592 4.0262 3.8218 3.9765 4.0491 3.9797 3.9646 3.9470 1.0021 1.0050 1.0063 1.0051 1.0108 1.0016 1.0299 1.0783 1.0051 1.0006 0.9996 1.0016 1.0112 1.0102 1.0091 1.2287 1.1524 1.1237 1.1126 2.0434 2.1108 3.3222 2.8617 3.0606 3.6823 3.5105 3.9418 3.9751 4.0216 3.9928 3.9320 4.0145 3.9009 4.4601 4.0592 4.0262 3.8218 3.9765 4.0491 3.9797 3.9646 3.9470 1.0021 1.0050 1.0063 1.0051 1.0108 1.0016 1.0299 1.0783 1.0051 1.0006 0.9996 1.0016 1.0112 1.0102 1.0091 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0240 1.1689 1.1110 1.1191 1.0617 0.9576 1.0021 0.9314 1.0252 0.9109 1.3262 0.1061 1.5722 1.5960 1.3855 0.8027 0.9205 0.9031 1.3528 1.3473 1.0042 0.9778 1.0114 0.9896 0.9745 1.4613 1.0084 1.4927 0.9556 1.3926 0.9517 1.3776 0.9555 0.9630 0.9724 1.3778 1.4278 1.4347 0.9629 1.4282 0.9695 1.3972 0.9677 1.3956 0.9700 0 26 1 18 2 18 3 18 4 9 4 34 5 17 5 21 6 7 6 11 6 19 7 19 7 20 8 19 8 20 9 10 9 11 9 12 10 13 10 14 11 27 11 28 12 29 12 30 12 31 13 15 13 18 14 16 14 32 15 17 15 33 16 17 16 35 19 36 20 37 21 22 21 23 22 24 22 38 23 25 23 39 24 26 24 40 25 26 25 41 -0.021657783 -1769.541017056127 4.70520 -5.97908 -1.27388 19.96998 -19.32714 0.64284 -7.78042 7.56354 -0.21688 1.44328 3.66852