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 Cl Cl F F 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 1 2 2 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 6 383.11490639999977 AuxInfo=1/0/N:26,20,17,19,12,11,24,15,10,9,22,16,14,13,23,18,25,21,1,2,3,4,6,8,7,5/E:(19,20)(21,22)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,24.2,26.1/rA:41nClClFFO1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10s11;s9s10;s9;s10s14;s6s14;s15;s1s2s13;s16;s17s19;s5s6;s21;s8s22;s7s22;s3s4s23;s7;s9;s10;s11;s11;s12;s12;s17;s19;s20;s6;s24;s25;s26;s26;s26;/rC:-2.6396,-2.7447,.5972;-5.1298,-1.2705,.7161;1.7698,-1.3602,-1.721;1.5275,-2.1866,.2781;2.6473,2.1921,1.4368;1.19,1.0705,.096;5.49,-.5251,.3225;4.7431,-1.4805,-.2068;-1.4856,-.0717,-.8471;-3.434,1.0915,-.7526;-1.7911,.2331,-2.3385;-3.1197,1.0343,-2.2728;-2.8942,-.2529,-.3392;-1.1759,1.257,-.1906;-2.3742,1.966,-.127;.0151,1.8166,.2507;-2.4289,3.2392,.3967;-3.4735,-1.2811,.2451;-.0374,3.1023,.8045;-1.2411,3.7864,.8723;2.3945,1.265,.6956;3.4524,.2749,.3822;3.5092,-1.0228,-.1813;4.7679,.5401,.6925;2.4517,-1.9357,-.6811;6.9189,-.6964,.4065;-.7951,-.8922,-.6704;-4.4654,1.3241,-.4999;-1.9184,-.6964,-2.8944;-.982,.7919,-2.8087;-3.0356,2.0333,-2.6999;-3.9183,.5127,-2.8014;-3.3583,3.7909,.4512;.8576,3.5658,1.1841;-1.2461,4.7764,1.309;1.1188,.3088,-.5555;5.2025,1.4143,1.1485;2.8748,-2.8784,-1.0317;7.332,.0671,1.0599;7.3765,-.6092,-.5777;7.1447,-1.6766,.8184; 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 1443 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 204 Dim 1038 ENuc 2666.3181934431 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 3.511e-06 Time for diagonalization 0.326 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.324 sec Total time needed 0.654 sec 17 17 9 9 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 1 383.11490639999977 AuxInfo=1/0/N:26,20,17,19,12,11,24,15,10,9,22,16,14,13,23,18,25,21,1,2,3,4,6,8,7,5/E:(19,20)(21,22)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,24.2,26.1/rA:41nClClFFO1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10s11;s9s10;s9;s10s14;s6s14;s15;s1s2s13;s16;s17s19;s5s6;s21;s8s22;s7s22;s3s4s23;s7;s9;s10;s11;s11;s12;s12;s17;s19;s20;s6;s24;s25;s26;s26;s26;/rC:-2.6396,-2.7447,.5972;-5.1298,-1.2705,.7161;1.7698,-1.3602,-1.721;1.5275,-2.1866,.2781;2.6473,2.1921,1.4368;1.19,1.0705,.096;5.49,-.5251,.3225;4.7431,-1.4805,-.2068;-1.4856,-.0717,-.8471;-3.434,1.0915,-.7526;-1.7911,.2331,-2.3385;-3.1197,1.0343,-2.2728;-2.8942,-.2529,-.3392;-1.1759,1.257,-.1906;-2.3742,1.966,-.127;.0151,1.8166,.2507;-2.4289,3.2392,.3967;-3.4735,-1.2811,.2451;-.0374,3.1023,.8045;-1.2411,3.7864,.8723;2.3945,1.265,.6956;3.4524,.2749,.3822;3.5092,-1.0228,-.1813;4.7679,.5401,.6925;2.4517,-1.9357,-.6811;6.9189,-.6964,.4065;-.7951,-.8922,-.6704;-4.4654,1.3241,-.4999;-1.9184,-.6964,-2.8944;-.982,.7919,-2.8087;-3.0356,2.0333,-2.6999;-3.9183,.5127,-2.8014;-3.3583,3.7909,.4512;.8576,3.5658,1.1841;-1.2461,4.7764,1.309;1.1188,.3088,-.5555;5.2025,1.4143,1.1485;2.8748,-2.8784,-1.0317;7.332,.0671,1.0599;7.3765,-.6092,-.5777;7.1447,-1.6766,.8184; 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 8 383.11490639999977 AuxInfo=1/0/N:26,20,17,19,12,11,24,15,10,9,22,16,14,13,23,18,25,21,1,2,3,4,6,8,7,5/E:(19,20)(21,22)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,24.2,26.1/rA:41nClClFFO1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10s11;s9s10;s9;s10s14;s6s14;s15;s1s2s13;s16;s17s19;s5s6;s21;s8s22;s7s22;s3s4s23;s7;s9;s10;s11;s11;s12;s12;s17;s19;s20;s6;s24;s25;s26;s26;s26;/rC:-2.6396,-2.7447,.5972;-5.1298,-1.2705,.7161;1.7698,-1.3602,-1.721;1.5275,-2.1866,.2781;2.6473,2.1921,1.4368;1.19,1.0705,.096;5.49,-.5251,.3225;4.7431,-1.4805,-.2068;-1.4856,-.0717,-.8471;-3.434,1.0915,-.7526;-1.7911,.2331,-2.3385;-3.1197,1.0343,-2.2728;-2.8942,-.2529,-.3392;-1.1759,1.257,-.1906;-2.3742,1.966,-.127;.0151,1.8166,.2507;-2.4289,3.2392,.3967;-3.4735,-1.2811,.2451;-.0374,3.1023,.8045;-1.2411,3.7864,.8723;2.3945,1.265,.6956;3.4524,.2749,.3822;3.5092,-1.0228,-.1813;4.7679,.5401,.6925;2.4517,-1.9357,-.6811;6.9189,-.6964,.4065;-.7951,-.8922,-.6704;-4.4654,1.3241,-.4999;-1.9184,-.6964,-2.8944;-.982,.7919,-2.8087;-3.0356,2.0333,-2.6999;-3.9183,.5127,-2.8014;-3.3583,3.7909,.4512;.8576,3.5658,1.1841;-1.2461,4.7764,1.309;1.1188,.3088,-.5555;5.2025,1.4143,1.1485;2.8748,-2.8784,-1.0317;7.332,.0671,1.0599;7.3765,-.6092,-.5777;7.1447,-1.6766,.8184; -2054.62682671 2666.31819344 -4720.94502016 -8123.79915276 3402.85413261 -4103.39618399 2048.76935728 2.00285902 101.999926027890 101.999926027890 203.999852055779 -148.632828548676 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4199 -2765.4029 -675.2149 -675.0733 -522.5305 -395.4819 -393.6964 -393.5579 -284.5875 -282.8937 -282.5455 -281.3908 -281.2833 -281.1531 -281.0641 -280.3976 -280.3783 -280.3646 -280.2891 -279.8922 -279.8743 -279.8645 -279.8546 -279.6426 -279.5951 -279.4915 -260.7146 -260.6971 -199.5601 -199.5427 -199.3110 -199.3087 -199.2932 -199.2916 -37.8844 -36.2006 -33.0927 -31.8314 -29.1130 -28.4657 -27.6846 -27.2915 -26.0636 -25.7571 -25.5816 -24.1608 -23.9145 -23.5508 -23.2050 -22.8990 -22.3024 -21.2281 -20.7058 -19.9553 -19.6356 -19.4771 -18.7461 -18.7264 -18.2345 -18.1481 -17.8861 -17.6846 -17.4891 -16.8460 -16.7769 -16.4951 -16.1380 -15.9496 -15.4888 -15.3185 -15.1840 -15.0647 -14.8996 -14.8622 -14.5845 -14.4626 -14.3343 -14.2423 -14.2042 -14.1050 -13.9676 -13.5501 -13.1548 -12.8871 -12.7753 -12.6605 -12.5712 -12.3208 -11.9489 -11.9206 -11.7239 -11.6274 -11.4582 -11.2071 -11.0424 -10.7985 -10.2937 -9.9984 -9.7254 -9.1532 -8.7140 -8.3573 0.8954 1.7091 1.7736 1.9075 2.5632 2.7405 2.9873 3.2584 3.5971 3.7742 3.9329 4.0335 4.1730 4.3459 4.3893 4.5006 4.5111 4.6576 4.8798 5.0227 5.1556 5.3204 5.4625 5.5327 5.7548 5.8818 6.0032 6.1853 6.3194 6.4377 6.5661 6.6330 6.8176 6.9187 7.0321 7.1025 7.3122 7.4497 7.5486 7.6446 7.8186 7.9922 8.0528 8.0953 8.2255 8.2905 8.3717 8.4816 8.6254 8.6905 8.9014 9.1026 9.1950 9.3200 9.4224 9.5700 9.7267 9.8355 9.9419 10.0990 10.1773 10.2232 10.3557 10.3995 10.5988 10.8956 11.0548 11.1185 11.2092 11.3300 11.3903 11.5020 11.5849 11.6628 11.6712 11.7519 11.8473 11.9686 12.0092 12.1322 12.2751 12.4255 12.5543 12.5927 12.6711 12.7415 12.8290 12.9491 13.1570 13.2383 13.3769 13.5436 13.5909 13.6492 13.6592 13.8086 13.8909 13.9360 14.1133 14.1744 14.4099 14.4285 14.5359 14.5784 14.7818 14.8357 14.8731 15.1154 15.1709 15.2146 15.2618 15.3832 15.6333 15.9301 16.0124 16.1009 16.2181 16.3404 16.3563 16.6491 16.8113 17.0139 17.0668 17.1634 17.3208 17.4489 17.6203 17.7101 17.8863 18.0001 18.1146 18.3105 18.3610 18.6012 18.7334 18.7968 18.8886 19.1890 19.2499 19.4025 19.4848 19.5448 19.5623 19.9238 20.1107 20.2016 20.4539 20.6150 20.7072 20.9961 21.2518 21.3049 21.3934 21.4556 21.5337 21.6593 21.7346 21.9406 22.0243 22.0852 22.2758 22.4159 22.5544 22.7285 22.8409 22.9101 23.0413 23.0949 23.3450 23.3783 23.5854 23.6810 23.8603 23.9819 24.2559 24.3933 24.4639 24.6532 24.9627 25.2358 25.3819 25.4370 25.7437 25.8790 25.9458 25.9687 26.3001 26.3597 26.4984 26.7585 26.8658 27.0126 27.0834 27.2799 27.4511 27.5468 27.7585 27.9073 28.1016 28.3279 28.3700 28.4469 28.6681 28.7944 28.8554 28.9590 29.1318 29.3435 29.5224 29.7707 30.1454 30.2015 30.2117 30.3622 30.4713 30.5075 30.6845 31.0249 31.0466 31.1474 31.3457 31.3925 31.7784 32.0275 32.0921 32.2695 32.4840 32.5086 32.6007 32.7124 32.7785 32.8691 33.0152 33.3207 33.3802 33.5302 33.7345 33.9411 34.2267 34.2801 34.5227 34.6980 34.8193 34.9465 35.0820 35.4747 35.6258 35.7807 35.8435 36.1142 36.2004 36.4476 36.5525 36.6283 37.0034 37.2232 37.2919 37.4654 37.7751 37.9794 38.0693 38.1230 38.3749 38.4790 38.6668 38.7663 38.9010 39.0948 39.3077 39.4688 39.7786 39.8944 40.0501 40.3813 40.5485 40.6437 40.7780 40.9153 41.0804 41.1023 41.1730 41.3188 41.5593 41.7597 41.9326 42.0173 42.2532 42.3950 42.4463 42.6624 42.9023 43.0914 43.2198 43.5842 43.7893 43.9336 44.0742 44.1521 44.2001 44.3798 44.5699 44.6519 45.0117 45.3642 45.4526 45.5694 45.8947 46.1343 46.2695 46.5003 46.5803 46.8742 46.9644 47.3162 47.5108 47.8105 47.9317 48.1537 48.3089 48.4444 48.5290 48.5671 48.7820 49.0836 49.4401 49.7151 49.8089 50.2451 50.2826 50.4529 50.6595 50.7538 51.0101 51.1158 51.2027 51.3025 51.3967 51.5949 51.9189 51.9813 52.0249 52.2797 52.4359 52.5028 52.6889 52.7798 52.9874 53.2412 53.3366 53.6584 53.8297 54.1422 54.3708 54.4736 54.6118 54.9048 55.0386 55.1383 55.5852 55.8267 56.1495 56.4849 56.7832 56.8575 57.1622 57.3089 57.5720 57.8335 57.9526 58.1642 58.3648 58.5900 58.6919 58.8498 59.1459 59.3264 59.5121 59.5547 59.8118 59.9320 60.0918 60.3335 60.4988 60.5901 60.7674 61.1913 61.3434 61.5570 61.7893 61.9178 62.1207 62.3370 62.5611 62.9850 63.2085 63.4277 63.5013 63.6952 63.8103 63.9015 64.1453 64.3004 64.4683 64.5849 64.7546 64.9589 65.0982 65.2304 65.4944 65.5868 65.8557 66.2056 66.3654 66.6257 66.7922 66.9127 67.1353 67.3771 67.6753 67.8254 68.1852 68.3831 68.4062 68.8423 68.8898 69.1387 69.3912 69.7128 69.8750 70.0803 70.5702 70.7058 71.1512 71.5037 71.5280 71.6534 72.0513 72.3589 72.4210 72.6213 73.0618 73.3953 73.4877 73.7057 73.7983 73.9418 74.0027 74.2394 74.6938 74.9199 75.1421 75.4390 75.5500 75.6823 75.9730 76.3256 76.5816 76.6621 76.9808 77.0022 77.2579 77.4907 77.7036 77.9086 78.1420 78.2916 78.4897 78.6255 78.7931 78.9495 79.1410 79.3416 79.6054 79.7221 79.9940 80.1413 80.2806 80.5156 80.6055 80.7101 80.9517 81.0912 81.2616 81.3639 81.7289 81.8866 82.0927 82.2315 82.5113 82.6080 82.7428 83.0794 83.3768 83.5914 83.7179 83.7936 83.8527 84.0391 84.2354 84.3617 84.4908 84.6911 84.8663 84.9620 85.0643 85.3653 85.4456 85.6577 85.8796 85.9490 86.0127 86.0486 86.2826 86.4846 86.5430 86.6935 86.9201 87.1315 87.3679 87.4028 87.7295 87.8504 88.0023 88.0989 88.4732 88.6284 88.6649 88.6991 89.0859 89.3225 89.3869 89.5315 89.6044 89.7729 89.8741 90.0381 90.2836 90.3045 90.5402 90.6694 90.9336 90.9853 91.0527 91.4027 91.5482 91.7133 91.7335 91.8458 92.0016 92.1014 92.2368 92.5164 92.6560 92.7570 92.8089 92.9757 93.0404 93.2987 93.3530 93.6790 93.9162 93.9422 94.2126 94.3808 94.7128 94.8962 95.0674 95.1424 95.1807 95.4760 95.6205 95.6694 95.8172 95.9821 96.0747 96.3162 96.4244 96.4861 96.7636 97.0491 97.2037 97.2683 97.3969 97.5885 97.6683 97.8093 97.9960 98.3751 98.5085 98.5812 98.7231 98.8285 98.9471 99.1834 99.3416 99.4741 99.5120 99.8379 99.9429 100.0300 100.2459 100.4749 100.6257 100.9956 100.9995 101.3680 101.5354 101.7922 101.8206 101.9400 102.1817 102.2940 102.5709 102.6987 102.8260 103.0129 103.3390 103.5343 103.8165 103.8291 103.9920 104.1376 104.2864 104.4974 104.7135 105.1060 105.4044 105.6661 105.7776 105.9544 106.1024 106.2942 106.4459 106.5347 106.6902 106.9409 107.0527 107.2775 107.4161 107.5455 107.7496 107.9104 108.0379 108.2168 108.3336 108.6280 108.7346 108.8219 108.9141 109.1448 109.3458 109.5241 109.6495 109.7403 109.9863 110.1850 110.4584 110.5653 110.7367 110.8981 111.1137 111.4961 111.6335 111.8397 112.2412 112.2492 112.4637 112.7066 113.0620 113.1386 113.3314 113.3624 113.5047 113.5864 113.6303 113.9622 114.0070 114.6987 115.0906 115.1765 115.2076 115.5318 115.6439 116.0709 116.2624 116.5684 116.7224 117.0005 117.0505 117.1622 117.3710 117.5193 117.8310 118.0039 118.0635 118.2699 118.5045 118.6248 118.8434 119.0106 119.3052 119.5012 119.6357 120.0313 120.1215 120.2520 120.4938 120.6160 120.6696 120.9225 121.2180 121.5304 121.8774 122.1133 122.2433 122.5373 122.9391 123.2269 123.3962 123.4792 123.9941 124.0869 124.1915 124.3792 124.6755 124.8198 125.2500 125.3377 125.8581 126.2660 126.3754 126.4676 127.0750 127.5514 127.7927 127.9655 128.3667 128.6322 128.9922 129.0952 129.4135 129.6847 130.0241 130.3332 130.6866 130.8579 131.0259 131.4477 131.5185 131.8261 132.1285 132.5194 132.8561 132.9333 133.2537 133.4392 133.5409 133.9453 134.1769 134.6882 134.8098 134.9597 135.6054 135.8421 135.9568 136.0665 136.2213 136.3196 136.6029 136.8255 136.9702 137.0614 137.4564 137.7882 138.0949 138.4002 138.5232 138.9592 139.4258 139.5749 140.0628 140.3398 140.8369 140.9477 141.0691 141.3872 141.7361 142.1480 142.2403 142.5219 142.8969 142.9419 143.2932 143.6994 144.2432 144.4597 144.7367 144.8432 145.3245 145.9759 146.1326 146.2690 146.4516 146.7695 147.2788 147.4027 147.8420 147.8835 148.1054 148.2260 148.4122 148.6076 148.6660 149.0528 149.3356 149.4745 149.5723 149.8623 150.3360 150.6536 150.9810 151.1838 151.4329 152.0759 152.4856 152.9040 152.9971 153.3873 154.2434 154.5405 154.8019 155.1507 155.5945 155.8511 156.5988 157.0146 157.6855 157.8423 158.1708 158.2718 158.6667 159.0088 159.2853 159.4769 159.9970 161.0985 162.0358 162.9523 163.9142 164.2654 165.5528 166.7572 167.5403 169.7279 170.2075 170.7058 171.1005 173.5529 174.9245 177.9467 178.5321 179.8821 181.9552 185.5247 186.3329 188.9343 189.0966 189.2670 189.4458 189.9941 190.2728 190.6717 192.4667 193.7443 195.9090 196.2710 197.2150 197.3873 200.7188 201.2114 201.6626 202.7953 203.8553 206.8908 222.0977 222.1927 223.2246 223.3155 223.4831 224.0845 226.1457 226.9322 228.3642 229.3351 229.5647 230.7155 232.7237 236.3698 239.5481 243.6566 245.4332 247.2140 248.8123 249.7682 294.8158 295.0016 296.4909 297.6583 308.9009 314.1003 610.1944 621.9631 627.6469 629.6503 630.3737 632.1181 634.1733 635.5225 636.3624 639.0646 641.0958 641.7355 642.9911 644.7182 645.0229 646.5836 648.3972 659.8161 703.6302 709.1946 882.9534 900.3686 905.0558 1199.7178 1557.1372 1568.0451 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 Cl F F 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 -0.052131 -0.055708 -0.220138 -0.196151 -0.415829 -0.210750 0.087176 -0.260895 0.191872 0.198224 -0.161895 -0.187144 -0.263524 -0.203595 -0.080306 0.170941 -0.168412 0.033709 -0.180669 -0.075772 0.393766 -0.165415 -0.004956 -0.031982 0.309773 -0.147330 0.089014 0.080793 0.092808 0.084979 0.087986 0.093428 0.118683 0.135935 0.122975 0.178625 0.159924 0.111472 0.098974 0.119782 0.121763 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 Cl F F 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 17.0521 17.0557 9.2201 9.1962 8.4158 7.2107 6.9128 7.2609 5.8081 5.8018 6.1619 6.1871 6.2635 6.2036 6.0803 5.8291 6.1684 5.9663 6.1807 6.0758 5.6062 6.1654 6.0050 6.0320 5.6902 6.1473 0.9110 0.9192 0.9072 0.9150 0.9120 0.9066 0.8813 0.8641 0.8770 0.8214 0.8401 0.8885 0.9010 0.8802 0.8782 17.0000 17.0000 9.0000 9.0000 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 -0.0521 -0.0557 -0.2201 -0.1962 -0.4158 -0.2107 0.0872 -0.2609 0.1919 0.1982 -0.1619 -0.1871 -0.2635 -0.2036 -0.0803 0.1709 -0.1684 0.0337 -0.1807 -0.0758 0.3938 -0.1654 -0.0050 -0.0320 0.3098 -0.1473 0.0890 0.0808 0.0928 0.0850 0.0880 0.0934 0.1187 0.1359 0.1230 0.1786 0.1599 0.1115 0.0990 0.1198 0.1218 1.2721 1.2665 1.0605 1.0934 2.0909 3.2758 3.4120 2.9402 3.8526 3.8824 3.9137 3.9226 3.7362 3.9594 3.8476 3.8637 4.0064 4.0736 4.0339 3.9326 4.1569 3.7109 4.0058 4.0507 4.1742 3.8902 1.0406 1.0249 1.0128 1.0171 1.0152 1.0112 1.0071 1.0422 1.0012 1.0363 1.0092 0.9952 0.9987 0.9889 0.9988 1.2721 1.2665 1.0605 1.0934 2.0909 3.2758 3.4120 2.9402 3.8526 3.8824 3.9137 3.9226 3.7362 3.9594 3.8476 3.8637 4.0064 4.0736 4.0339 3.9326 4.1569 3.7109 4.0058 4.0507 4.1742 3.8902 1.0406 1.0249 1.0128 1.0171 1.0152 1.0112 1.0071 1.0422 1.0012 1.0363 1.0092 0.9952 0.9987 0.9889 0.9988 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.2126 1.2063 1.0030 1.0925 1.9571 0.9651 1.2234 0.9638 1.0880 1.3452 0.9171 1.6512 0.8861 0.9335 0.9899 0.9706 0.8874 0.9585 0.9727 0.9921 0.9426 1.0010 1.0001 1.0021 0.9979 1.6886 1.3904 1.3395 1.3970 1.4343 1.4408 0.9674 1.4631 0.9418 0.9751 0.9372 1.2745 1.5360 0.9895 0.9166 0.9860 0.9805 0.9735 0.9771 0 17 1 17 2 24 3 24 4 20 5 15 5 20 5 35 6 7 6 23 6 25 7 22 8 10 8 12 8 13 8 26 9 11 9 12 9 14 9 27 10 11 10 28 10 29 11 30 11 31 12 17 13 14 13 15 14 16 15 18 16 19 16 32 18 19 18 33 19 34 20 21 21 22 21 23 22 24 23 36 24 37 25 38 25 39 25 40 -0.022069019 -2054.648895733175 18.84937 -17.02210 1.82727 19.88841 -19.85382 0.03459 -8.45732 7.54699 -0.91033 2.04177 5.18976