Orca 5.0.2 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 39 40 41 42 43 Cl Cl O O N C 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 H H 1 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 357.1254999999997 AuxInfo=1/0/N:19,8,9,25,23,24,21,22,14,15,20,10,13,16,7,18,17,12,11,6,2,1,5,4,3/E:(2,3)(5,6)(7,8)(9,10)(16,17)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:44nClClOO1NCC3CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s3s5;s4s5;s11;s3s12;s7;s7;s12;s1s15;s2s14;s13;s17s18;s16;s16;s21;s22;s23s24;s8;s8;s8;s9;s9;s9;s10;s10;s14;s15;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:5.1792,2.6309,1.3161;3.762,-1.2605,-2.0922;-.8014,.9037,-1.6296;-2.1536,-.8824,1.6933;-.5154,.3073,.6131;.5136,.2675,1.6662;1.8637,.4503,.97;.5883,-1.0964,2.3706;.2229,1.3504,2.7067;-.4885,1.3781,-.344;-1.753,-.297,.7128;-2.5368,-.2435,-.5481;-1.9779,.2538,-1.6714;2.1712,-.3655,-.1178;2.803,1.3716,1.4088;-3.8536,-.9153,-.5332;4.0281,1.4696,.7631;3.3974,-.2486,-.7425;-2.5293,.1779,-3.0519;4.3467,.6687,-.3162;-4.0694,-2.0927,-1.243;-4.9033,-.3837,.2106;-5.3113,-2.7105,-1.2342;-6.1434,-1.0008,.2256;-6.3531,-2.1639,-.5014;-.2558,-1.2661,3.0304;.6326,-1.9172,1.6556;1.5041,-1.1249,2.9618;-.7707,1.1856,3.1209;.2505,2.3553,2.2802;.9304,1.3157,3.5357;-1.216,2.1629,-.088;.5015,1.8225,-.3992;1.447,-1.0796,-.4855;2.5984,2.0245,2.2446;-2.52,1.1633,-3.5186;-3.5449,-.2054,-3.0584;-1.9137,-.4769,-3.6719;5.3011,.7562,-.8146;-3.2524,-2.5341,-1.8005;-4.7471,.5241,.7786;-5.4611,-3.6246,-1.7935;-6.9491,-.5733,.8077;-7.3218,-2.6458,-.4904; 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 functions 1438 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 196 Dim 1063 ENuc 2446.8094979216 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 6.746e-06 Time for diagonalization 0.389 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.181 sec Total time needed 0.575 sec 17 17 8 8 7 6 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 1 1 357.1254999999997 AuxInfo=1/0/N:19,8,9,25,23,24,21,22,14,15,20,10,13,16,7,18,17,12,11,6,2,1,5,4,3/E:(2,3)(5,6)(7,8)(9,10)(16,17)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:44nClClOO1NCC3CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s3s5;s4s5;s11;s3s12;s7;s7;s12;s1s15;s2s14;s13;s17s18;s16;s16;s21;s22;s23s24;s8;s8;s8;s9;s9;s9;s10;s10;s14;s15;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:5.1792,2.6309,1.3161;3.762,-1.2605,-2.0922;-.8014,.9037,-1.6296;-2.1536,-.8824,1.6933;-.5154,.3073,.6131;.5136,.2675,1.6662;1.8637,.4503,.97;.5883,-1.0964,2.3706;.2229,1.3504,2.7067;-.4885,1.3781,-.344;-1.753,-.297,.7128;-2.5368,-.2435,-.5481;-1.9779,.2538,-1.6714;2.1712,-.3655,-.1178;2.803,1.3716,1.4088;-3.8536,-.9153,-.5332;4.0281,1.4696,.7631;3.3974,-.2486,-.7425;-2.5293,.1779,-3.0519;4.3467,.6687,-.3162;-4.0694,-2.0927,-1.243;-4.9033,-.3837,.2106;-5.3113,-2.7105,-1.2342;-6.1434,-1.0008,.2256;-6.3531,-2.1639,-.5014;-.2558,-1.2661,3.0304;.6326,-1.9172,1.6556;1.5041,-1.1249,2.9618;-.7707,1.1856,3.1209;.2505,2.3553,2.2802;.9304,1.3157,3.5357;-1.216,2.1629,-.088;.5015,1.8225,-.3992;1.447,-1.0796,-.4855;2.5984,2.0245,2.2446;-2.52,1.1633,-3.5186;-3.5449,-.2054,-3.0584;-1.9137,-.4769,-3.6719;5.3011,.7562,-.8146;-3.2524,-2.5341,-1.8005;-4.7471,.5241,.7786;-5.4611,-3.6246,-1.7935;-6.9491,-.5733,.8077;-7.3218,-2.6458,-.4904; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 357.1254999999997 AuxInfo=1/0/N:19,8,9,25,23,24,21,22,14,15,20,10,13,16,7,18,17,12,11,6,2,1,5,4,3/E:(2,3)(5,6)(7,8)(9,10)(16,17)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:44nClClOO1NCC3CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s3s5;s4s5;s11;s3s12;s7;s7;s12;s1s15;s2s14;s13;s17s18;s16;s16;s21;s22;s23s24;s8;s8;s8;s9;s9;s9;s10;s10;s14;s15;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:5.1792,2.6309,1.3161;3.762,-1.2605,-2.0922;-.8014,.9037,-1.6296;-2.1536,-.8824,1.6933;-.5154,.3073,.6131;.5136,.2675,1.6662;1.8637,.4503,.97;.5883,-1.0964,2.3706;.2229,1.3504,2.7067;-.4885,1.3781,-.344;-1.753,-.297,.7128;-2.5368,-.2435,-.5481;-1.9779,.2538,-1.6714;2.1712,-.3655,-.1178;2.803,1.3716,1.4088;-3.8536,-.9153,-.5332;4.0281,1.4696,.7631;3.3974,-.2486,-.7425;-2.5293,.1779,-3.0519;4.3467,.6687,-.3162;-4.0694,-2.0927,-1.243;-4.9033,-.3837,.2106;-5.3113,-2.7105,-1.2342;-6.1434,-1.0008,.2256;-6.3531,-2.1639,-.5014;-.2558,-1.2661,3.0304;.6326,-1.9172,1.6556;1.5041,-1.1249,2.9618;-.7707,1.1856,3.1209;.2505,2.3553,2.2802;.9304,1.3157,3.5357;-1.216,2.1629,-.088;.5015,1.8225,-.3992;1.447,-1.0796,-.4855;2.5984,2.0245,2.2446;-2.52,1.1633,-3.5186;-3.5449,-.2054,-3.0584;-1.9137,-.4769,-3.6719;5.3011,.7562,-.8146;-3.2524,-2.5341,-1.8005;-4.7471,.5241,.7786;-5.4611,-3.6246,-1.7935;-6.9491,-.5733,.8077;-7.3218,-2.6458,-.4904; -1899.27348862 2446.80949792 -4346.08298654 -7466.03928234 3119.95629580 -3792.98276389 1893.70927528 2.00293826 97.999999235568 97.999999235568 195.999998471135 -138.337553585391 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 1058 1059 1060 1061 1062 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.4989 -2765.4554 -524.8271 -522.3954 -393.3313 -282.5613 -282.4336 -282.0744 -281.9498 -281.9300 -281.6918 -280.7377 -280.4924 -280.3923 -280.3200 -280.0138 -279.9091 -279.8767 -279.7344 -279.6923 -279.6776 -279.6641 -279.6503 -279.6322 -279.4539 -260.7707 -260.7271 -199.6076 -199.5644 -199.3694 -199.3616 -199.3258 -199.3177 -33.4683 -31.6388 -29.1788 -28.3294 -27.3251 -26.7870 -26.3462 -25.5294 -25.1835 -23.9437 -23.6611 -23.4728 -23.4636 -22.8085 -22.3391 -21.9678 -20.9766 -19.8782 -19.6440 -19.5402 -19.4593 -18.6193 -17.9013 -17.6015 -17.5308 -17.0996 -16.7654 -16.5392 -15.9575 -15.4771 -15.3952 -15.3503 -15.1188 -14.8767 -14.8000 -14.6884 -14.6135 -14.4993 -14.2369 -14.0855 -13.9305 -13.7514 -13.6982 -13.6572 -13.4652 -13.1410 -13.0370 -12.9382 -12.8969 -12.7965 -12.4438 -12.3098 -12.0322 -11.8668 -11.8438 -11.5635 -11.4379 -11.3234 -9.8356 -9.6445 -9.5351 -9.4608 -9.2830 -9.2232 -8.6525 0.9066 0.9769 1.1277 1.7627 1.8515 2.3987 2.8178 3.1893 3.5759 3.6221 3.7338 3.9668 4.1438 4.2932 4.4689 4.5830 4.6364 4.7406 4.8034 4.8446 5.0459 5.1467 5.3144 5.4036 5.5152 5.6394 5.7855 5.9158 5.9605 6.0768 6.1608 6.2912 6.3799 6.4383 6.6281 6.8057 6.9972 7.0714 7.4097 7.4352 7.5924 7.6576 7.7522 7.8017 7.9372 8.1221 8.3091 8.3702 8.4652 8.6093 8.6843 8.8169 8.8395 8.8682 9.0213 9.1431 9.2812 9.3160 9.4020 9.5318 9.6605 9.7824 9.9853 10.2491 10.2936 10.4071 10.5300 10.6132 10.7715 10.9308 11.0300 11.1062 11.2365 11.3263 11.4687 11.5012 11.5709 11.6005 11.7762 11.8284 11.9589 12.0337 12.0681 12.1184 12.1912 12.2698 12.4285 12.4997 12.5795 12.6958 12.8314 12.9885 13.0506 13.1784 13.2674 13.3608 13.5641 13.6069 13.6564 13.8010 13.8760 13.9620 14.0225 14.0630 14.1683 14.2653 14.3210 14.3665 14.4333 14.5368 14.5829 14.6463 14.7483 14.8141 14.9231 15.0361 15.1770 15.3273 15.4492 15.5932 15.7185 15.8510 15.9173 15.9921 16.0449 16.1822 16.4811 16.5199 16.5783 16.7167 16.8006 16.9590 17.0516 17.1012 17.3888 17.4894 17.5677 17.6941 18.0658 18.3400 18.4260 18.5609 18.6705 18.7234 18.9656 19.2626 19.3157 19.4964 19.6558 19.8550 20.1210 20.1631 20.2444 20.3663 20.6018 20.7869 20.8692 20.9758 21.0268 21.1715 21.2952 21.3847 21.5084 21.6036 21.7370 21.8724 21.9041 22.1254 22.2136 22.3018 22.4698 22.6153 22.8106 22.9315 23.1097 23.2551 23.2943 23.5477 23.6542 23.7268 23.9510 23.9918 24.1436 24.3612 24.4231 24.6289 24.8037 24.9930 25.1197 25.2619 25.5419 25.6626 25.8034 25.9230 26.2240 26.4868 26.5313 26.7587 26.8160 27.0477 27.2383 27.3100 27.3957 27.6849 27.9604 28.0154 28.1463 28.1561 28.2083 28.3375 28.7495 28.9181 29.0604 29.1782 29.2775 29.4091 29.5415 29.6690 29.8303 29.8702 30.0444 30.0971 30.3728 30.4466 30.6488 30.6793 30.7720 31.0084 31.0922 31.3965 31.4823 31.5907 31.7241 31.8783 32.1154 32.2956 32.3666 32.5246 32.8640 32.9467 33.0309 33.1340 33.2547 33.3597 33.6031 33.9466 34.3112 34.3572 34.4685 34.5747 34.8279 34.9395 35.0496 35.2346 35.6359 35.7957 35.8697 36.0983 36.2909 36.3835 36.4512 36.6376 36.7478 36.9120 37.0495 37.2644 37.3634 37.3959 37.4926 37.8069 37.8485 38.0034 38.1586 38.2577 38.3310 38.4761 38.4927 38.6012 38.6967 38.9230 39.1713 39.2905 39.3185 39.4586 39.6514 39.8706 40.0972 40.3086 40.3752 40.5551 40.6347 40.9241 41.0011 41.2539 41.4786 41.5416 41.7741 41.9035 42.0398 42.2346 42.3216 42.4959 42.6643 42.7162 43.1477 43.2623 43.3215 43.3994 43.6239 43.6356 44.0240 44.1367 44.2080 44.4099 44.5215 44.6198 44.7499 44.8575 44.9569 45.1763 45.2601 45.3594 45.5586 45.7440 45.8584 46.1527 46.2850 46.3579 46.5354 46.6139 46.7898 47.0599 47.2662 47.3195 47.3320 47.5332 47.6918 47.9413 48.1296 48.2681 48.3708 48.6508 48.9444 49.1243 49.2329 49.3909 49.6209 49.9856 50.2088 50.4967 50.5593 50.6768 50.8230 50.9057 51.0315 51.2521 51.4815 51.6767 51.7334 51.8853 52.1525 52.2360 52.3213 52.5580 52.5676 52.8394 53.2114 53.3373 53.5439 53.6118 53.9872 54.0587 54.1594 54.6584 54.7199 54.8261 55.3611 55.4455 55.7508 56.0549 56.1334 56.4126 56.6258 57.0709 57.1960 57.3124 57.3594 57.7829 57.9440 58.2975 58.3496 58.3926 58.6275 58.8856 59.0009 59.2336 59.3045 59.4782 59.5158 59.7605 59.8558 60.0859 60.2938 60.3990 60.4419 60.8425 61.3182 61.3698 61.6206 61.7973 61.9759 62.4090 62.6816 62.7818 62.8104 63.0236 63.0956 63.3511 63.6765 63.7485 64.0652 64.1365 64.3589 64.6842 65.0241 65.0611 65.1535 65.4012 65.5315 65.8382 65.9274 66.1258 66.1749 66.3417 66.7295 67.1083 67.2399 67.3293 67.4057 67.5998 67.9824 68.2675 68.2986 68.7706 69.0772 69.3067 69.4014 69.7012 70.0486 70.3249 70.4698 71.4676 71.7669 71.9490 72.3572 72.6188 72.7356 72.9904 73.4254 73.5629 73.6942 73.9763 74.3253 74.4549 74.8548 74.9064 75.1335 75.2756 75.5304 75.7508 76.0368 76.2452 76.3639 76.5990 76.7154 76.8613 76.9401 77.2473 77.6549 77.8273 77.9310 78.0679 78.0850 78.3884 78.5565 78.7331 78.9842 79.1604 79.2074 79.3705 79.5241 79.6148 79.7533 79.9247 80.0117 80.0662 80.1238 80.3941 80.6457 80.8073 80.9430 80.9674 81.5650 81.6035 81.7669 81.8992 81.9940 82.1081 82.3853 82.4752 82.6102 82.8583 82.8665 83.1120 83.2584 83.2916 83.3733 83.5855 83.7397 83.9994 84.2105 84.3720 84.4142 84.4966 84.7420 84.8957 84.9149 84.9701 85.2680 85.4408 85.5351 85.6884 85.7135 85.8238 85.8916 86.0260 86.1410 86.2500 86.3692 86.5461 86.7174 86.7584 86.9484 87.0155 87.1173 87.3111 87.7058 87.7508 87.8620 88.0437 88.0756 88.4375 88.5734 88.6722 88.8696 88.9376 89.0535 89.2414 89.3583 89.5088 89.6457 89.7519 89.8298 90.0618 90.3358 90.4169 90.5420 90.7356 90.8160 90.8879 91.0521 91.1569 91.4466 91.6502 91.7592 91.7965 92.0600 92.2050 92.3839 92.6003 92.7371 92.7757 92.9431 93.1822 93.4711 93.6769 93.8008 94.0272 94.1831 94.3028 94.4252 94.5389 94.6699 94.7322 95.0008 95.1069 95.2448 95.3293 95.5132 95.6244 95.7888 95.8969 96.0326 96.3571 96.3962 96.5682 96.6856 96.8171 97.0222 97.1014 97.2034 97.3355 97.4627 97.6535 97.7553 97.9012 97.9413 98.0788 98.2819 98.3789 98.5272 98.6866 98.8310 99.0228 99.0727 99.2621 99.4202 99.5394 99.6229 99.9245 100.2538 100.4239 100.5266 100.5400 100.6611 100.8320 101.0568 101.0835 101.2945 101.7082 102.0093 102.2125 102.3500 102.4267 102.6585 102.7590 102.8548 103.0675 103.2132 103.3007 103.4014 103.7445 104.0234 104.1040 104.2459 104.4766 104.6893 104.9702 105.1055 105.3860 105.4399 105.7448 105.8060 105.8456 105.9294 105.9825 106.4795 106.6311 106.8071 106.9557 107.0993 107.2483 107.3705 107.5736 107.7661 107.9107 108.0906 108.2948 108.3213 108.4203 108.6965 108.8385 109.0939 109.4194 109.7440 109.8415 109.9914 110.2911 110.3820 110.5179 110.6651 110.7172 111.0119 111.3117 111.4171 111.7095 111.8618 112.3908 112.4811 112.7326 112.9547 113.0918 113.2011 113.3255 113.3883 113.7544 113.9103 114.0802 114.3116 114.4595 114.5550 114.9189 115.1336 115.1887 115.3730 115.4416 115.5486 115.7228 115.9524 116.0511 116.2250 116.5755 116.8332 116.9405 117.0283 117.0993 117.2310 117.4448 117.5698 117.7635 117.9003 118.0010 118.3845 118.4521 118.5742 118.6931 118.7964 118.9705 119.0377 119.1876 119.3951 119.5675 119.6138 119.7616 120.1285 120.1983 120.3464 120.4793 120.5476 120.8364 120.9203 120.9968 121.5309 121.5699 121.9087 121.9477 122.1056 122.2487 122.6289 122.8187 123.0046 123.5501 123.7031 123.9330 124.3244 124.6846 124.8965 125.3080 125.5428 126.0366 126.3668 126.7353 126.8615 127.1707 127.3646 127.9305 128.0503 128.2838 128.9416 129.0020 129.1924 129.2817 129.5097 129.5650 129.8893 130.1523 130.2866 130.4266 130.8225 130.9318 130.9794 131.2066 131.5761 131.6864 131.7983 132.1307 132.4354 132.6648 132.8753 133.0404 133.1781 133.5048 133.6101 133.6724 133.8557 134.1589 134.3826 134.7447 134.9234 135.1782 135.3324 135.5656 136.0210 136.1949 136.4988 136.8382 137.3798 138.3840 138.6707 138.9197 139.2325 139.5248 139.6554 139.8401 140.3371 140.5074 141.0988 141.2618 141.4270 142.0096 142.0711 142.2896 142.9798 143.4058 143.6675 144.4932 144.5394 144.8079 145.0227 145.1533 145.5632 145.6069 145.7300 146.1311 146.2171 146.4155 146.7543 146.9467 147.2423 147.3766 147.7493 148.1257 148.2193 148.5727 148.6803 148.8695 149.1207 149.2906 149.9692 150.1505 150.5067 150.6381 150.9223 151.0699 151.5254 151.9266 152.0859 152.1644 152.6633 153.0529 153.4340 153.7524 153.9312 154.3903 154.6995 154.7837 155.5769 155.9034 156.3606 156.4829 156.9247 156.9657 157.0399 157.5004 158.2420 158.6414 158.8438 159.0696 159.1881 159.4210 159.9560 160.3732 160.7014 161.7867 162.2298 162.6919 163.0214 163.3872 164.8681 165.8549 166.9559 167.9236 168.4076 168.7683 168.8773 170.0205 171.8713 172.2379 173.1527 177.9900 178.3414 179.7047 181.2302 184.6765 185.6248 186.7317 190.0594 190.0941 191.1921 193.7002 197.5830 199.5015 202.6033 205.6404 221.4742 221.6686 223.0730 223.1926 223.3834 223.4677 227.4999 227.7125 228.9753 230.1837 294.8059 294.8574 297.1264 297.9422 312.2999 312.9716 615.2288 621.4357 623.0909 623.4723 627.4759 631.5749 633.0519 634.2428 635.2082 635.4724 637.3865 637.6388 638.7295 641.7711 645.5451 647.9064 648.4869 651.1105 651.9498 660.4162 713.2745 715.7490 906.8798 1203.6212 1210.6188 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 42 43 Cl Cl O O N C 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 H H -0.062072 -0.061143 -0.281905 -0.388281 -0.113979 0.361370 -0.158565 -0.302962 -0.357696 0.032332 0.257689 -0.059641 0.222541 -0.169200 -0.127820 0.075533 0.080823 0.058102 -0.257192 -0.143990 -0.220649 -0.128255 -0.140702 -0.154103 -0.105793 0.126654 0.103888 0.102662 0.119990 0.097201 0.097997 0.115412 0.125766 0.112695 0.117631 0.100781 0.110117 0.104743 0.115007 0.124441 0.103833 0.122259 0.120649 0.123835 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 Cl Cl O O N C 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 H H 17.0621 17.0611 8.2819 8.3883 7.1140 5.6386 6.1586 6.3030 6.3577 5.9677 5.7423 6.0596 5.7775 6.1692 6.1278 5.9245 5.9192 5.9419 6.2572 6.1440 6.2206 6.1283 6.1407 6.1541 6.1058 0.8733 0.8961 0.8973 0.8800 0.9028 0.9020 0.8846 0.8742 0.8873 0.8824 0.8992 0.8899 0.8953 0.8850 0.8756 0.8962 0.8777 0.8794 0.8762 17.0000 17.0000 8.0000 8.0000 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 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 1.0000 1.0000 -0.0621 -0.0611 -0.2819 -0.3883 -0.1140 0.3614 -0.1586 -0.3030 -0.3577 0.0323 0.2577 -0.0596 0.2225 -0.1692 -0.1278 0.0755 0.0808 0.0581 -0.2572 -0.1440 -0.2206 -0.1283 -0.1407 -0.1541 -0.1058 0.1267 0.1039 0.1027 0.1200 0.0972 0.0980 0.1154 0.1258 0.1127 0.1176 0.1008 0.1101 0.1047 0.1150 0.1244 0.1038 0.1223 0.1206 0.1238 1.2458 1.2463 2.1334 2.1181 3.0038 3.6923 3.7630 3.9021 3.9536 3.9613 4.2724 3.3653 3.8223 4.0625 3.9750 3.4812 4.0039 3.9995 3.9621 4.0491 3.9997 4.0045 3.9756 3.9809 3.9416 1.0201 1.0040 0.9987 1.0157 0.9971 1.0030 0.9991 0.9911 1.0413 1.0273 1.0101 1.0053 0.9994 1.0222 1.0066 1.0181 1.0026 1.0030 1.0000 1.2458 1.2463 2.1334 2.1181 3.0038 3.6923 3.7630 3.9021 3.9536 3.9613 4.2724 3.3653 3.8223 4.0625 3.9750 3.4812 4.0039 3.9995 3.9621 4.0491 3.9997 4.0045 3.9756 3.9809 3.9416 1.0201 1.0040 0.9987 1.0157 0.9971 1.0030 0.9991 0.9911 1.0413 1.0273 1.0101 1.0053 0.9994 1.0222 1.0066 1.0181 1.0026 1.0030 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0429 1.0310 0.9257 1.1368 1.9947 0.9104 0.9213 1.1701 0.8446 0.9338 0.9192 1.3691 1.4123 0.9844 0.9761 0.9845 0.9928 0.9951 0.9957 0.9794 0.9804 1.0440 1.6469 0.8079 0.9546 1.4689 0.9581 1.4337 0.9289 1.3404 1.3666 1.4105 1.3777 0.9784 1.0070 0.9735 0.9628 1.4726 0.9869 1.4788 0.9825 1.4364 0.9772 1.4202 0.9784 0.9736 0 16 1 17 2 9 2 12 3 10 4 5 4 9 4 10 5 6 5 7 5 8 6 13 6 14 7 25 7 26 7 27 8 28 8 29 8 30 9 31 9 32 10 11 11 12 11 15 12 18 13 17 13 33 14 16 14 34 15 20 15 21 16 19 17 19 18 35 18 36 18 37 19 38 20 22 20 39 21 23 21 40 22 24 22 41 23 24 23 42 24 43 -0.025027912 -1899.298516531365 -35.20011 35.03516 -0.16495 -3.90241 4.57381 0.67140 5.26913 -5.69232 -0.42319 0.81060 2.06039