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:1.6709,.3866,3.0025;-4.593,-2.5053,-2.6973;3.7343,-3.5986,.0548;-1.5144,2.9533,.1807;2.2226,2.0726,-.4398;-.188,.7551,.7233;2.6718,2.6851,.6582;4.2518,1.3439,-.1982;.8879,2.3108,-.9031;-2.7688,1.8952,.9646;-.1762,1.8318,.0715;-3.233,.793,.0602;-2.9661,-.5372,.3608;-3.9331,1.084,-1.1071;.7589,-.2461,.5493;-3.3831,-1.5576,-.4809;-4.3575,.0774,-1.9566;3.1797,1.2731,-.9392;1.6778,-.5434,1.5558;.7462,-1.0484,-.5894;-4.0753,-1.2428,-1.6377;2.6008,-1.563,1.4024;1.6522,-2.0828,-.7484;2.586,-2.3249,.2455;3.8898,2.2176,.767;.7516,1.7976,-1.8566;.7609,3.3779,-1.0945;-3.5829,2.5793,1.2115;-2.3608,1.5112,1.8983;-2.417,-.7844,1.2593;-4.1449,2.1146,-1.3658;-3.1665,-2.5884,-.2372;-4.9036,.3146,-2.8591;3.0442,.6647,-1.8202;-.005,-.8676,-1.3484;3.3248,-1.7579,2.1805;1.6271,-2.698,-1.637;4.5438,2.516,1.5707; 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 2771.1325446460 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 6.387e-06 Time for diagonalization 0.407 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.264 sec Total time needed 0.675 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:1.6709,.3866,3.0025;-4.593,-2.5053,-2.6973;3.7343,-3.5986,.0548;-1.5144,2.9533,.1807;2.2226,2.0726,-.4398;-.188,.7551,.7233;2.6718,2.6851,.6582;4.2518,1.3439,-.1982;.8879,2.3108,-.9031;-2.7688,1.8952,.9646;-.1762,1.8318,.0715;-3.233,.793,.0602;-2.9661,-.5372,.3608;-3.9331,1.084,-1.1071;.7589,-.2461,.5493;-3.3831,-1.5576,-.4809;-4.3575,.0774,-1.9566;3.1797,1.2731,-.9392;1.6778,-.5434,1.5558;.7462,-1.0484,-.5894;-4.0753,-1.2428,-1.6377;2.6007,-1.563,1.4024;1.6522,-2.0828,-.7484;2.586,-2.3249,.2455;3.8898,2.2176,.767;.7516,1.7976,-1.8566;.7609,3.3779,-1.0945;-3.5829,2.5793,1.2115;-2.3608,1.5112,1.8983;-2.417,-.7844,1.2593;-4.1449,2.1146,-1.3658;-3.1665,-2.5884,-.2372;-4.9036,.3146,-2.8591;3.0442,.6647,-1.8202;-.005,-.8676,-1.3484;3.3248,-1.7579,2.1805;1.6271,-2.698,-1.637;4.5438,2.516,1.5707; 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:1.6709,.3866,3.0025;-4.593,-2.5053,-2.6973;3.7343,-3.5986,.0548;-1.5144,2.9533,.1807;2.2226,2.0726,-.4398;-.188,.7551,.7233;2.6718,2.6851,.6582;4.2518,1.3439,-.1982;.8879,2.3108,-.9031;-2.7688,1.8952,.9646;-.1762,1.8318,.0715;-3.233,.793,.0602;-2.9661,-.5372,.3608;-3.9331,1.084,-1.1071;.7589,-.2461,.5493;-3.3831,-1.5576,-.4809;-4.3575,.0774,-1.9566;3.1797,1.2731,-.9392;1.6778,-.5434,1.5558;.7462,-1.0484,-.5894;-4.0753,-1.2428,-1.6377;2.6008,-1.563,1.4024;1.6522,-2.0828,-.7484;2.586,-2.3249,.2455;3.8898,2.2176,.767;.7516,1.7976,-1.8566;.7609,3.3779,-1.0945;-3.5829,2.5793,1.2115;-2.3608,1.5112,1.8983;-2.417,-.7844,1.2593;-4.1449,2.1146,-1.3658;-3.1665,-2.5884,-.2372;-4.9036,.3146,-2.8591;3.0442,.6647,-1.8202;-.005,-.8676,-1.3484;3.3248,-1.7579,2.1805;1.6271,-2.698,-1.637;4.5438,2.516,1.5707; -2653.50928773 2771.13254465 -5424.64183238 -9157.87533537 3733.23350299 -5300.74595283 2647.23666510 2.00236950 105.000071452490 105.000071452490 210.000142904979 -168.236531640039 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 -2765.3970 -2765.3477 -2765.3348 -2421.2750 -395.2262 -393.2536 -393.0217 -392.3403 -282.6376 -282.0021 -281.7401 -281.7007 -281.6928 -281.6808 -281.4310 -281.1425 -280.9809 -280.5414 -280.4447 -280.4009 -280.3787 -280.3149 -280.2947 -280.2725 -280.2317 -260.6970 -260.6461 -260.6309 -219.7835 -199.5325 -199.4840 -199.4729 -199.3010 -199.2936 -199.2482 -199.2422 -199.2333 -199.2233 -164.1139 -163.9988 -163.8885 -33.2873 -29.9915 -28.3711 -28.0351 -27.9189 -27.1738 -26.6782 -26.5238 -26.0135 -25.4671 -24.4050 -24.1717 -23.8131 -23.3664 -23.0936 -21.6298 -20.5370 -20.4158 -20.2927 -19.9176 -19.7362 -19.2774 -18.5532 -18.2521 -17.5445 -17.2123 -16.8241 -16.5659 -16.2970 -16.2216 -15.7592 -15.4354 -15.3143 -15.2544 -15.0907 -14.8251 -14.7675 -14.5823 -14.4083 -14.3319 -14.2093 -13.7518 -13.5480 -13.4299 -13.1985 -12.8920 -12.6614 -12.4756 -12.1029 -11.9009 -11.7970 -11.7442 -11.4001 -11.3084 -11.2061 -10.9283 -10.7148 -10.4684 -10.0084 -9.9836 -9.5699 -9.5496 -9.0837 -8.4981 0.6891 0.8760 1.0126 1.2399 1.5564 1.8897 2.3483 2.5404 2.8377 2.9414 3.2982 3.6185 3.6911 3.7797 3.9031 4.0902 4.1349 4.3408 4.5043 4.5532 4.7096 4.8036 4.9590 5.0042 5.1311 5.3845 5.6556 5.7231 5.8721 5.9000 5.9940 6.1284 6.2987 6.4555 6.6009 6.6930 6.9352 7.2384 7.4655 7.5580 7.6349 7.6885 7.8763 8.0469 8.1558 8.1746 8.2987 8.3722 8.5280 8.6585 8.8019 8.8294 8.9395 8.9943 9.2907 9.3211 9.3693 9.4303 9.6373 9.7640 9.8085 10.0683 10.1527 10.1595 10.3705 10.4933 10.5318 10.6572 10.7079 10.8216 10.9809 11.1014 11.1207 11.3185 11.3995 11.4616 11.5799 11.7017 11.7614 11.7852 11.8871 12.0247 12.0899 12.2272 12.2675 12.3464 12.5903 12.6266 12.6415 12.7305 12.7945 12.9032 12.9589 13.0182 13.1593 13.2793 13.4583 13.5372 13.6361 13.6811 13.8358 13.9860 14.0093 14.0821 14.3620 14.4161 14.4763 14.5903 14.7454 14.8257 14.8570 14.9009 15.1169 15.2033 15.3854 15.5612 15.6535 15.7890 15.8378 15.9667 16.0694 16.3281 16.4275 16.5591 16.7406 16.7743 16.8134 16.9944 17.1850 17.2506 17.4909 17.5162 17.7474 17.8284 18.1420 18.1727 18.2440 18.3232 18.4336 18.6312 18.6571 18.8347 19.0730 19.0868 19.2192 19.3670 19.6049 19.6585 19.8817 20.0827 20.3038 20.3630 20.4028 20.6206 20.7189 20.9916 21.0885 21.1417 21.2165 21.3357 21.4659 21.6098 21.7395 21.8038 21.9936 22.2595 22.4096 22.5145 22.7563 22.8979 22.9485 23.1309 23.2021 23.3313 23.4386 23.5144 23.6827 23.7932 24.1824 24.2663 24.4736 24.5573 24.8468 25.0068 25.1047 25.2970 25.4179 25.5302 25.8028 25.9886 26.0707 26.2803 26.4741 26.5955 26.8308 26.9857 27.2940 27.4554 27.5199 27.7240 27.8787 28.0896 28.4167 28.6452 28.7647 28.8745 29.1696 29.2692 29.4309 29.4927 29.5945 29.7997 29.9589 30.1532 30.2555 30.3740 30.5294 30.6178 30.8186 31.0161 31.2161 31.3978 31.6052 31.8647 32.0174 32.0464 32.3597 32.4636 32.7383 32.9241 32.9880 33.1257 33.1489 33.3395 33.5434 33.7727 33.9078 33.9656 34.1973 34.4547 34.8098 34.8778 35.0189 35.4294 35.5935 35.7755 35.8559 36.0455 36.1864 36.3953 36.5612 36.7584 36.9501 37.0044 37.3208 37.3886 37.5493 37.7218 37.8403 37.9062 38.1743 38.2317 38.3523 38.4811 38.7501 38.9122 39.0175 39.0729 39.1927 39.3529 39.5107 39.6205 39.8500 39.9066 40.1990 40.4634 40.5585 40.7190 41.0664 41.2113 41.6638 41.8128 41.9746 42.0765 42.1947 42.5098 42.6885 42.7574 42.8539 42.9957 43.0586 43.1770 43.3152 43.4697 43.5200 43.8453 44.0769 44.1698 44.4121 44.4469 44.7848 44.8717 45.1663 45.2742 45.3647 45.5380 45.7796 45.9427 46.0889 46.1999 46.3229 46.4144 46.5916 46.8069 46.9137 47.0418 47.2143 47.3966 47.5647 47.7718 47.9825 48.0789 48.1830 48.5691 48.6492 48.7647 48.8499 49.1625 49.3760 49.5188 49.6138 49.7696 49.9152 50.1504 50.4252 50.6914 50.7160 51.0485 51.2139 51.2653 51.4042 51.4992 51.6416 51.7207 51.9954 52.1043 52.2267 52.3902 52.5022 52.7214 52.7875 52.8319 53.1141 53.1963 53.3385 53.6336 53.9587 53.9738 54.0875 54.3338 54.6412 54.8058 54.9675 55.1509 55.3074 55.5120 55.7019 55.8257 56.0654 56.2398 56.5373 56.6377 56.9222 56.9759 57.3121 57.7008 57.8142 57.9849 58.1981 58.3633 58.4209 58.7188 58.8867 58.9970 59.1299 59.2758 59.3991 59.4962 59.6150 59.7367 59.8157 59.9203 60.0597 60.1135 60.3763 60.5772 60.8172 60.9648 61.2797 61.4245 61.5764 62.1781 62.1996 62.2912 62.8681 62.9029 63.1209 63.2840 63.5192 63.6873 63.9388 64.2493 64.3904 64.7691 64.8118 64.8462 64.9485 65.1375 65.1911 65.3409 65.7303 65.7496 65.9345 66.0121 66.2010 66.2468 66.5659 66.6169 66.9009 67.2872 67.4070 67.5416 67.7571 68.1205 68.2151 68.4411 68.6402 68.9012 69.3837 69.5199 69.6164 69.9319 70.2983 70.5225 71.2774 71.5533 72.4235 72.6921 73.2640 73.5179 73.5251 74.1168 74.3395 74.5087 74.7209 75.0568 75.2781 75.6543 75.6969 76.0338 76.4319 76.7570 76.9056 77.1965 77.2312 77.4987 77.6284 77.8775 77.9817 78.2141 78.3655 78.6176 78.6792 78.9767 79.1439 79.3648 79.4671 79.7847 79.8010 80.0335 80.1302 80.3224 80.3634 80.7145 81.0864 81.1560 81.2741 81.3962 81.5028 81.7511 81.8105 81.8950 82.0696 82.1692 82.3035 82.5236 82.7692 82.8518 83.1240 83.1707 83.3352 83.4907 83.5998 83.7924 84.0725 84.2182 84.2379 84.4851 84.6848 84.7241 85.1415 85.1650 85.2872 85.4028 85.5898 85.9074 85.9410 86.1407 86.2914 86.4163 86.5896 86.6696 86.7385 87.1016 87.3849 87.5467 87.7010 87.7742 88.0415 88.1293 88.3429 88.5408 88.7417 88.8276 89.0539 89.2007 89.3782 89.5057 89.6531 89.7639 89.8631 90.1054 90.3608 90.4506 90.4647 90.7189 90.9416 91.0797 91.2963 91.5022 91.6952 91.8041 91.9525 92.0034 92.3048 92.3325 92.5117 92.5674 92.6533 92.8456 92.9436 93.0929 93.1595 93.3471 93.4580 93.7302 93.9394 94.2759 94.3037 94.4959 94.6031 94.9467 95.1149 95.2268 95.4302 95.4907 95.7687 96.0163 96.1315 96.3435 96.4928 96.6651 96.9494 97.0404 97.3560 97.4724 97.5249 97.6492 97.8593 98.0006 98.0673 98.2693 98.4165 98.6449 98.7672 98.8740 99.1944 99.3562 99.5701 99.8710 99.9169 100.2716 100.4679 100.7849 100.8787 101.0549 101.3652 101.6852 101.7509 101.8497 102.2105 102.4262 102.8140 102.9072 103.0675 103.2690 103.5052 103.5946 103.6801 103.8225 104.0032 104.1618 104.5010 104.6660 104.8555 105.2197 105.3364 105.4896 105.7259 105.7769 106.0847 106.3646 106.4112 106.4555 106.7454 106.8468 107.2616 107.4781 107.5697 107.6704 107.9260 107.9952 108.2498 108.4163 108.6516 108.8397 108.9793 109.1215 109.3732 109.4540 109.6248 109.9780 110.0904 110.3823 110.5691 110.8565 111.0536 111.4176 111.5963 111.6820 112.0124 112.0899 112.4773 112.5996 112.7155 113.0884 113.2215 113.5117 113.7540 113.9990 114.2149 114.4159 114.6185 114.8342 114.9814 115.3857 115.5501 115.8710 115.9803 116.2679 116.5468 116.6230 116.7341 116.8748 117.1303 117.2971 117.5026 117.6968 117.9687 118.0744 118.2350 118.4882 118.5879 118.9184 119.0167 119.1315 119.3007 119.4504 119.6407 119.9577 120.1088 120.5058 120.7676 121.1781 121.2690 121.5586 121.7436 121.9369 122.2114 122.5531 123.2060 123.2872 123.4438 123.6409 123.6906 124.6370 124.9873 125.6326 126.0859 126.4244 127.0660 127.1434 127.6714 127.8241 127.9361 128.7077 129.0994 129.7306 130.1188 130.2571 130.8333 131.0141 131.2196 131.2587 131.4774 131.7370 131.8359 132.0430 132.2368 132.4254 132.6700 133.1576 133.3738 133.5456 133.6030 133.6500 133.8789 134.1535 134.2570 134.6402 135.2396 135.3360 135.5018 136.0476 136.2591 136.4696 136.8827 137.2147 137.6552 138.0177 138.3602 138.5608 138.9427 139.1368 139.4855 139.6211 140.0425 140.8933 141.0334 141.2970 141.6740 141.7345 142.2059 142.7047 143.0854 143.3869 143.8408 143.8954 144.3607 144.8512 145.2315 145.5127 145.8600 146.5967 146.7313 147.0500 147.0954 147.5762 147.6539 147.9519 148.1256 148.4084 148.9071 149.1906 149.2657 149.5077 149.8527 149.9188 150.2434 150.9313 151.3877 151.4762 151.7218 152.4624 152.7731 153.4151 154.2663 154.3980 154.8821 155.4224 155.7817 156.1338 156.2623 156.8908 156.9754 157.6618 157.7067 158.1757 158.4180 158.8845 159.7543 160.1978 160.9159 161.1482 161.5518 162.3525 162.6582 163.5358 166.6867 167.0491 168.5124 170.4542 171.0066 172.4337 175.2513 175.8601 178.4389 183.1593 187.8096 188.2680 189.6096 192.3976 196.6982 200.6982 221.5162 221.5995 222.5641 222.8060 222.9649 223.4174 223.7730 223.9331 224.9036 227.1636 227.4094 228.0172 229.2872 229.5387 230.7975 247.1171 259.2510 261.5854 294.7617 294.9015 296.5526 297.3013 297.4080 298.5784 312.4366 312.5725 314.0035 548.2723 615.0159 616.6294 623.0263 624.4773 626.0192 632.5981 632.8231 633.6324 634.7973 635.2646 635.6138 637.6821 640.1647 640.4099 648.9636 650.1657 655.1361 712.5384 713.5197 719.1169 879.1299 883.5848 896.2710 901.0023 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 -0.052226 -0.077802 -0.071759 -0.050223 0.115268 -0.294794 -0.301680 -0.317483 -0.117884 -0.081657 0.189299 0.039414 -0.168878 -0.189067 0.243005 -0.129669 -0.115502 0.039623 -0.063873 -0.282552 0.078107 -0.075453 -0.108236 0.086172 0.062140 0.125832 0.124126 0.141643 0.124614 0.125982 0.114435 0.127138 0.123481 0.141285 0.128657 0.108946 0.127268 0.132306 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 17.0522 17.0778 17.0718 16.0502 6.8847 7.2948 7.3017 7.3175 6.1179 6.0817 5.8107 5.9606 6.1689 6.1891 5.7570 6.1297 6.1155 5.9604 6.0639 6.2826 5.9219 6.0755 6.1082 5.9138 5.9379 0.8742 0.8759 0.8584 0.8754 0.8740 0.8856 0.8729 0.8765 0.8587 0.8713 0.8911 0.8727 0.8677 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 -0.0522 -0.0778 -0.0718 -0.0502 0.1153 -0.2948 -0.3017 -0.3175 -0.1179 -0.0817 0.1893 0.0394 -0.1689 -0.1891 0.2430 -0.1297 -0.1155 0.0396 -0.0639 -0.2826 0.0781 -0.0755 -0.1082 0.0862 0.0621 0.1258 0.1241 0.1416 0.1246 0.1260 0.1144 0.1271 0.1235 0.1413 0.1287 0.1089 0.1273 0.1323 1.2672 1.2294 1.2319 2.4057 3.2892 2.9276 2.8290 3.0454 3.9507 3.8326 3.9421 3.5909 3.9504 4.0413 3.5698 3.9729 3.9950 4.0610 3.9974 3.9872 3.9290 4.0135 3.9799 3.9157 4.0459 0.9958 1.0131 0.9990 1.0363 1.0180 1.0166 1.0108 1.0112 1.0024 1.0104 1.0267 1.0101 1.0041 1.2672 1.2294 1.2319 2.4057 3.2892 2.9276 2.8290 3.0454 3.9507 3.8326 3.9421 3.5909 3.9504 4.0413 3.5698 3.9729 3.9950 4.0610 3.9974 3.9872 3.9290 4.0135 3.9799 3.9157 4.0459 0.9958 1.0131 0.9990 1.0363 1.0180 1.0166 1.0108 1.0112 1.0024 1.0104 1.0267 1.0101 1.0041 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.1107 1.0194 1.0120 0.9704 1.1903 1.0303 0.9089 1.2764 1.7964 0.9727 0.1089 1.6033 1.6174 1.3563 0.9203 0.9933 0.9888 0.8887 0.9787 1.0127 1.3362 1.3732 1.4382 0.9826 1.4733 0.9718 1.2608 1.2891 1.3950 0.9785 1.3829 0.9728 0.9704 1.4198 1.4457 1.0020 1.3809 0.9629 1.3902 0.9730 0.9793 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 -0.025524949 -2653.534812683318 -7.44063 6.32264 -1.11800 13.45731 -12.80286 0.65444 -4.25386 3.54732 -0.70654 1.47561 3.75069