Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl Cl S N N N N 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 1 1 1 2 3 3 3 3 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 5 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38nClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:-.2721,-1.4363,.9774;-4.8053,-2.2352,1.1097;3.212,-4.6111,-1.5827;-.3176,2.8965,-.1514;2.1862,2.6696,1.2559;.4381,.5811,-1.1363;2.9352,3.4764,.4978;2.4292,4.47,2.4439;1.7751,1.3841,.7744;-1.7215,2.383,-1.1844;.682,1.4656,-.2711;-2.4908,1.2299,-.6104;-3.0585,1.3134,.6566;-2.6547,.057,-1.3355;1.1274,-.6236,-1.1914;-3.7721,.2546,1.1906;-3.3716,-1.0102,-.8183;1.889,3.2828,2.4141;.8676,-1.666,-.2984;2.0436,-.8581,-2.2155;-3.9236,-.9055,.4463;1.5017,-2.8925,-.4164;2.6935,-2.0721,-2.3384;2.4169,-3.0873,-1.4359;3.0561,4.5416,1.2492;1.3957,.8018,1.6168;2.6395,.8573,.369;-1.3586,2.1622,-2.1871;-2.3404,3.2805,-1.248;-2.9328,2.2141,1.2454;-2.2041,-.0349,-2.3149;-4.209,.3297,2.1767;-3.4854,-1.9207,-1.3899;1.2862,2.8271,3.1849;2.2417,-.0642,-2.9231;1.281,-3.6843,.2855;3.4077,-2.2289,-3.1345;3.6199,5.403,.9278; 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 1376 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 1001 ENuc 2746.8459316398 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 7.180e-06 Time for diagonalization 0.492 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.368 sec Total time needed 0.863 sec 17 17 17 16 7 7 7 7 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 1 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38nClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:-.2721,-1.4363,.9774;-4.8053,-2.2352,1.1097;3.212,-4.6111,-1.5827;-.3176,2.8965,-.1514;2.1862,2.6696,1.2559;.4381,.5811,-1.1363;2.9352,3.4764,.4978;2.4292,4.47,2.4439;1.7751,1.3841,.7744;-1.7215,2.383,-1.1844;.682,1.4656,-.2711;-2.4908,1.2299,-.6104;-3.0585,1.3134,.6566;-2.6547,.057,-1.3355;1.1274,-.6236,-1.1914;-3.7721,.2546,1.1906;-3.3716,-1.0102,-.8183;1.889,3.2828,2.4141;.8676,-1.666,-.2984;2.0436,-.8581,-2.2155;-3.9236,-.9055,.4463;1.5017,-2.8925,-.4164;2.6935,-2.0721,-2.3384;2.4169,-3.0873,-1.4359;3.0561,4.5416,1.2492;1.3957,.8018,1.6168;2.6395,.8573,.369;-1.3586,2.1622,-2.1871;-2.3404,3.2805,-1.248;-2.9328,2.2141,1.2454;-2.2041,-.0349,-2.3149;-4.209,.3297,2.1767;-3.4854,-1.9207,-1.3899;1.2862,2.8271,3.1849;2.2417,-.0642,-2.9231;1.281,-3.6843,.2855;3.4077,-2.2289,-3.1345;3.6199,5.403,.9278; 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 8 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38nClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:-.2721,-1.4363,.9774;-4.8053,-2.2352,1.1097;3.212,-4.6111,-1.5827;-.3176,2.8965,-.1514;2.1862,2.6696,1.2559;.4381,.5811,-1.1363;2.9352,3.4764,.4978;2.4292,4.47,2.4439;1.7751,1.3841,.7744;-1.7215,2.383,-1.1844;.682,1.4656,-.2711;-2.4908,1.2299,-.6104;-3.0585,1.3134,.6566;-2.6547,.057,-1.3355;1.1274,-.6236,-1.1914;-3.7721,.2546,1.1906;-3.3716,-1.0102,-.8183;1.889,3.2828,2.4141;.8676,-1.666,-.2984;2.0436,-.8581,-2.2155;-3.9236,-.9055,.4463;1.5017,-2.8925,-.4164;2.6935,-2.0721,-2.3384;2.4169,-3.0873,-1.4359;3.0561,4.5416,1.2492;1.3957,.8018,1.6168;2.6395,.8573,.369;-1.3586,2.1622,-2.1871;-2.3404,3.2805,-1.248;-2.9328,2.2141,1.2454;-2.2041,-.0349,-2.3149;-4.209,.3297,2.1767;-3.4854,-1.9207,-1.3899;1.2862,2.8271,3.1849;2.2417,-.0642,-2.9231;1.281,-3.6843,.2855;3.4077,-2.2289,-3.1345;3.6199,5.403,.9278; -2653.51231116 2746.84593164 -5400.35824280 -9109.10184891 3708.74360611 -5300.75033076 2647.23801960 2.00237013 105.000043839999 105.000043839999 210.000087679999 -168.236467754559 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6793 -2765.4948 -2765.2676 -2421.1982 -395.2899 -393.3416 -393.0008 -392.4105 -282.6107 -281.9480 -281.8863 -281.8270 -281.7631 -281.5536 -281.5505 -281.0703 -281.0646 -280.6101 -280.4905 -280.4478 -280.4113 -280.1824 -280.1512 -280.1344 -280.1086 -260.9753 -260.7932 -260.5675 -219.7046 -199.8131 -199.6313 -199.5804 -199.5697 -199.4026 -199.3952 -199.3894 -199.1716 -199.1643 -164.0380 -163.9181 -163.8083 -33.3439 -30.0221 -28.4708 -28.1588 -27.7964 -27.3387 -26.6826 -26.5558 -26.0873 -25.4024 -24.3080 -24.0438 -23.9455 -23.4091 -23.1113 -21.5659 -20.5392 -20.4498 -20.2266 -20.1028 -19.7360 -19.2463 -18.6118 -18.1873 -17.7062 -17.0575 -16.8681 -16.4790 -16.4352 -16.0184 -15.7329 -15.5409 -15.4223 -15.3831 -15.0066 -14.9583 -14.6609 -14.6307 -14.4548 -14.3505 -14.2090 -13.6810 -13.6286 -13.3821 -13.1792 -12.9400 -12.6156 -12.3792 -12.1175 -11.9469 -11.8343 -11.8037 -11.5241 -11.3560 -11.1957 -11.1733 -10.6851 -10.5420 -10.1527 -9.8465 -9.7304 -9.4638 -8.9603 -8.6540 0.6714 0.9233 1.0422 1.3312 1.5135 1.9197 2.2939 2.6377 2.9240 3.0867 3.2618 3.5538 3.6146 3.6992 3.9465 4.0449 4.1927 4.4149 4.4840 4.6238 4.7045 4.7585 5.0324 5.0912 5.1187 5.3500 5.4220 5.5499 5.6983 5.7509 5.9091 6.1074 6.1779 6.3752 6.7063 6.7977 6.9405 7.0063 7.2767 7.3016 7.4625 7.5650 7.6716 7.8938 8.1674 8.2375 8.2954 8.3797 8.4411 8.5779 8.5908 8.7114 8.7996 8.9910 9.0279 9.2743 9.3706 9.4612 9.5537 9.7090 9.7879 9.9761 10.0551 10.1558 10.2988 10.3680 10.4621 10.5393 10.6197 10.6863 10.8802 11.0052 11.1287 11.2013 11.2751 11.3756 11.5467 11.6638 11.7505 11.8640 11.9445 11.9934 12.0911 12.1890 12.2679 12.3020 12.4241 12.5497 12.6873 12.7929 12.8801 12.9589 13.0890 13.2428 13.3919 13.4005 13.4467 13.4795 13.5519 13.7081 13.8669 13.9444 14.0227 14.1005 14.1031 14.3289 14.4160 14.5462 14.6079 14.6559 14.8405 14.9257 14.9951 15.0237 15.2434 15.3539 15.5294 15.7110 15.8423 15.8952 16.1624 16.2670 16.4329 16.5174 16.6005 16.6506 16.7288 16.8080 16.9923 17.1057 17.2127 17.4021 17.5619 17.5926 17.8785 17.9556 18.0418 18.2227 18.3136 18.3526 18.5502 18.6974 18.8559 18.9336 19.1385 19.3476 19.4809 19.5508 19.7652 19.8177 20.0419 20.0970 20.3088 20.5239 20.7533 20.8166 20.8517 20.9472 21.0860 21.2413 21.3977 21.4985 21.7091 21.8135 21.9186 21.9580 22.2177 22.2897 22.3850 22.4541 22.6158 22.6922 22.9160 22.9169 23.0523 23.3007 23.5102 23.6948 23.8580 23.9125 24.0265 24.1677 24.2998 24.4997 24.6650 25.0385 25.1343 25.3016 25.5831 25.7059 25.8793 26.0216 26.2045 26.3815 26.4116 26.6451 26.8443 27.0228 27.3125 27.4623 27.7172 28.1139 28.2038 28.3768 28.4437 28.5289 28.7365 28.8439 28.9745 29.0323 29.2152 29.2784 29.6231 29.8014 29.8500 30.0865 30.1301 30.2780 30.3556 30.6359 30.7950 31.0084 31.1715 31.2908 31.6617 31.7410 31.8393 32.0883 32.3932 32.5627 32.6423 32.8237 32.9324 33.0822 33.2529 33.5231 33.6478 33.8397 33.9884 34.3343 34.7107 34.8018 35.0645 35.5163 35.6080 35.6683 35.9397 36.0739 36.2095 36.3429 36.3830 36.7468 36.8315 36.9610 37.1359 37.3299 37.5039 37.5304 37.7077 37.9073 37.9283 38.0884 38.2186 38.3104 38.4963 38.5645 38.6914 38.8668 39.0360 39.2247 39.5024 39.5253 39.6743 39.7654 40.0427 40.3556 40.4290 40.6751 40.8681 41.0440 41.3603 41.4531 41.7695 41.8768 42.0374 42.1015 42.2879 42.5132 42.6009 42.6553 42.9136 43.0125 43.1230 43.3125 43.4294 43.6602 43.7587 44.0891 44.1102 44.1963 44.3641 44.6187 44.7715 44.9377 45.2251 45.3812 45.5136 45.7724 45.7956 46.1561 46.2768 46.4199 46.4750 46.5973 46.7746 46.9587 47.2741 47.2999 47.3655 47.5135 47.8472 47.9954 48.1226 48.3349 48.3921 48.5567 48.7377 48.7800 48.9623 49.0672 49.3381 49.3635 49.6362 49.7587 49.9784 50.3153 50.5248 50.6439 50.8604 51.0532 51.2067 51.2845 51.4960 51.5156 51.7755 51.8069 52.0107 52.1648 52.5156 52.5252 52.6059 52.7990 52.9579 53.1594 53.3243 53.4465 53.6609 53.7878 54.0793 54.3134 54.5127 54.6698 54.7155 55.0514 55.2191 55.3523 55.6032 55.8357 55.9503 56.0723 56.4097 56.4780 56.7431 56.8672 57.1431 57.3962 57.4317 57.7236 57.9161 57.9527 58.1358 58.5509 58.6603 58.7452 58.9231 59.0859 59.3058 59.4002 59.5797 59.7246 59.8020 59.8169 60.0214 60.2434 60.5025 60.6597 60.7048 60.8980 61.2664 61.3479 61.5998 61.8292 62.2224 62.4031 62.7871 62.8706 62.9256 63.0205 63.2170 63.2654 63.5583 63.7136 64.3009 64.4235 64.6113 64.7025 64.8590 65.1896 65.2176 65.3114 65.4054 65.4873 65.6756 65.7203 65.8402 66.0679 66.3974 66.5068 66.6524 66.9152 67.1909 67.2107 67.3535 67.5637 68.0019 68.2010 68.2686 68.5553 68.8266 68.9303 69.2075 69.6790 69.8771 71.1117 71.3573 71.9432 72.5588 72.7627 73.1559 73.4143 73.6443 73.8249 74.2081 74.3810 74.8736 74.9924 75.3076 75.6732 75.8252 76.3017 76.5073 76.6361 76.9995 77.0370 77.1891 77.4715 77.5495 77.7262 77.8960 77.9506 78.2312 78.5243 78.7214 78.9170 79.0689 79.1091 79.3771 79.5822 79.6666 79.8984 80.0078 80.3204 80.3621 80.6306 80.6916 80.9144 81.1805 81.2362 81.4543 81.5601 81.6166 81.9510 81.9668 82.0663 82.2517 82.4003 82.5681 82.7548 82.8311 82.8719 82.9822 83.0516 83.3066 83.4278 83.5518 83.6130 83.6664 83.9519 84.2145 84.4555 84.6567 84.8047 85.0071 85.3632 85.6146 85.7473 85.8415 85.9882 86.1437 86.2766 86.3842 86.4754 86.6758 86.8585 86.9060 87.0076 87.3786 87.5062 87.7010 87.8200 88.1179 88.1232 88.2348 88.4584 88.6717 88.8660 89.0184 89.1301 89.2122 89.3656 89.5984 89.6435 89.8231 89.8567 90.0810 90.1688 90.4597 90.7187 90.7925 90.9759 91.3318 91.5486 91.6322 91.8333 91.8580 92.0435 92.1045 92.4535 92.5673 92.6623 92.7771 92.9066 93.1889 93.3174 93.4803 93.6637 93.8083 93.8701 94.0310 94.3159 94.4867 94.6075 94.8458 94.9432 95.0222 95.2356 95.3334 95.7307 95.8661 96.0184 96.1639 96.1886 96.5201 96.8314 96.8485 97.2095 97.3755 97.6346 97.9796 98.0156 98.1483 98.2324 98.5339 98.6269 98.7421 98.8940 99.3508 99.3889 99.4932 99.7668 99.8443 99.9150 100.3330 100.4115 100.7810 101.0206 101.4010 101.5650 101.6847 102.0627 102.1332 102.3202 102.3941 102.7830 102.8367 102.9737 103.0653 103.4744 103.5042 103.8474 104.0405 104.2020 104.3506 104.7441 104.9671 105.0364 105.4611 105.6076 105.7078 105.8270 105.9795 106.1891 106.4015 106.4579 106.8792 106.8864 107.1819 107.3650 107.5815 107.6426 107.7992 107.9373 108.0604 108.2518 108.6575 108.8289 108.9912 109.0280 109.2117 109.4192 109.5573 109.6877 109.7368 109.9463 110.1870 110.3359 110.6121 111.0017 111.0821 111.2319 111.5637 111.8713 112.1672 112.3053 112.5169 112.6556 112.8115 113.1425 113.6970 113.8077 113.8725 114.0559 114.1737 114.3509 114.5871 114.8031 115.2429 115.6782 115.9019 115.9764 116.3551 116.4742 116.9051 116.9486 117.2680 117.3764 117.7096 117.7588 117.9540 118.2015 118.3076 118.5736 118.6402 118.8601 118.9569 119.0684 119.4870 119.5941 119.6940 119.9968 120.3605 120.4635 120.8745 121.1963 121.3220 121.6179 121.6594 121.7828 122.0708 122.6297 122.8266 123.0170 123.2047 123.4399 124.3086 124.7466 125.0967 126.0374 126.2969 126.4506 126.6579 126.7996 127.6508 127.8807 128.1932 128.7971 129.3347 129.7340 129.9004 130.2308 130.4205 130.9507 131.0560 131.3175 131.4179 131.5845 131.6941 131.9752 132.3139 132.4726 132.5734 132.8321 133.2041 133.2966 133.5559 133.6889 133.8770 133.9754 134.1940 134.4142 134.9079 135.1531 135.4977 135.5512 135.9773 136.4590 136.6376 137.4231 137.8544 138.2490 138.3322 138.3886 138.6692 139.1583 139.3151 139.9773 140.1865 140.7322 141.0888 141.1869 141.4619 141.5674 141.8557 142.2849 142.6411 142.8787 143.1841 143.7377 143.8590 144.4556 145.2502 145.5095 145.6299 145.9263 146.4482 146.5818 146.7703 147.3053 147.5353 147.6487 147.9722 148.2127 148.7441 149.1323 149.2921 149.7571 149.8103 150.0742 150.4389 150.6862 151.1618 151.6007 151.7371 152.2730 152.5497 153.5080 154.2259 154.8512 155.0520 155.2804 155.6098 155.8796 155.9713 156.5433 156.9093 157.1402 157.3042 157.7982 158.1220 158.9707 159.4689 159.9182 160.6622 160.7373 161.6345 162.5178 162.9090 164.2439 164.6835 166.6461 168.4140 170.7067 171.2020 171.8517 175.2957 175.8389 178.4743 182.8970 187.9407 188.7814 189.7973 193.2906 196.3331 201.5925 221.4042 221.6530 222.7271 222.9506 223.1050 223.2733 223.5921 224.3158 224.5830 227.1871 227.2917 227.9533 229.1526 229.7188 230.5616 247.7907 259.8365 262.9084 294.6716 294.9176 297.1786 297.4294 297.4728 299.9461 312.2784 312.6461 313.3804 551.3444 612.7641 615.9680 622.8141 625.0440 626.4176 631.2016 632.1028 633.8440 634.7494 635.2181 636.0774 638.4197 639.7427 640.8962 648.2214 649.8335 655.3017 712.6783 713.5270 718.9176 877.6236 882.3268 895.0082 901.5443 -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 Cl Cl Cl S N N N N 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 -0.073480 -0.080708 -0.070229 -0.050937 0.051173 -0.280291 -0.293188 -0.325300 -0.078194 -0.065374 0.166546 0.082261 -0.207055 -0.186510 0.149541 -0.107604 -0.109303 0.061038 -0.028059 -0.215591 0.066075 -0.089481 -0.074063 0.055534 0.070633 0.121169 0.138711 0.114989 0.140545 0.112990 0.111695 0.122888 0.120917 0.141798 0.126553 0.120678 0.125125 0.134506 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 Cl Cl Cl S N N N N 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 17.0735 17.0807 17.0702 16.0509 6.9488 7.2803 7.2932 7.3253 6.0782 6.0654 5.8335 5.9177 6.2071 6.1865 5.8505 6.1076 6.1093 5.9390 6.0281 6.2156 5.9339 6.0895 6.0741 5.9445 5.9294 0.8788 0.8613 0.8850 0.8595 0.8870 0.8883 0.8771 0.8791 0.8582 0.8734 0.8793 0.8749 0.8655 17.0000 17.0000 17.0000 16.0000 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 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 -0.0735 -0.0807 -0.0702 -0.0509 0.0512 -0.2803 -0.2932 -0.3253 -0.0782 -0.0654 0.1665 0.0823 -0.2071 -0.1865 0.1495 -0.1076 -0.1093 0.0610 -0.0281 -0.2156 0.0661 -0.0895 -0.0741 0.0555 0.0706 0.1212 0.1387 0.1150 0.1405 0.1130 0.1117 0.1229 0.1209 0.1418 0.1266 0.1207 0.1251 0.1345 1.2534 1.2245 1.2337 2.4100 3.3661 2.9511 2.8467 3.0619 3.8991 3.8382 3.9289 3.5516 4.0551 3.9732 3.7236 3.9801 3.9659 4.0700 3.9961 4.0406 3.9204 4.0066 3.9703 3.9402 4.0524 1.0089 1.0045 1.0345 0.9994 1.0201 1.0189 1.0114 1.0110 1.0010 1.0189 1.0195 1.0100 1.0002 1.2534 1.2245 1.2337 2.4100 3.3661 2.9511 2.8467 3.0619 3.8991 3.8382 3.9289 3.5516 4.0551 3.9732 3.7236 3.9801 3.9659 4.0700 3.9961 4.0406 3.9204 4.0066 3.9703 3.9402 4.0524 1.0089 1.0045 1.0345 0.9994 1.0201 1.0189 1.0114 1.0110 1.0010 1.0189 1.0195 1.0100 1.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0679 1.0136 1.0192 0.9766 1.1766 1.0436 0.9225 1.2990 1.7621 0.9913 0.1079 1.6261 1.6263 1.3612 0.9150 0.9669 0.9862 0.8920 1.0148 0.9783 1.3682 1.3353 1.4700 0.9702 1.4361 0.9927 1.2979 1.3995 1.3809 0.9742 1.3865 0.9827 0.9637 1.4011 1.4576 0.9708 1.3971 0.9559 1.3753 0.9733 0.9726 0 18 1 20 2 23 3 9 3 10 4 6 4 8 4 17 5 10 5 14 6 17 6 24 7 17 7 24 8 10 8 25 8 26 9 11 9 27 9 28 11 12 11 13 12 15 12 29 13 16 13 30 14 18 14 19 15 20 15 31 16 20 16 32 17 33 18 21 19 22 19 34 21 23 21 35 22 23 22 36 24 37 -0.023479307 -2653.535790465652 1.94655 -2.02932 -0.08277 20.42929 -20.42533 0.00396 -3.59603 3.14669 -0.44934 0.45692 1.16140