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:-2.2642,-1.5303,-2.6106;4.6439,2.6843,2.0224;-4.2685,3.1311,-.8617;1.554,-2.9733,-.4732;-1.6126,-1.668,1.35;.1173,-.8207,-.8982;-2.885,-1.3015,1.1732;-1.954,-.1367,2.851;-.9524,-2.6086,.4817;2.7087,-1.8904,-1.3628;.1387,-1.9554,-.3461;3.1914,-.7469,-.5214;3.928,-.9824,.6362;2.9191,.5678,-.8821;-.9537,.0624,-.8613;4.3796,.0646,1.4228;3.3666,1.6295,-.1091;-1.0714,-.9604,2.3443;-2.0997,-.1105,-1.6375;-.8485,1.2328,-.1105;4.0898,1.3662,1.042;-3.1166,.8295,-1.654;-1.863,2.1717,-.0928;-2.993,1.9604,-.8672;-3.0393,-.3836,2.0901;-1.7021,-3.0444,-.1789;-.5421,-3.424,1.0787;2.2401,-1.5489,-2.2844;3.5318,-2.5524,-1.6383;4.1527,-1.9976,.9395;2.3491,.775,-1.7774;4.9496,-.1349,2.3198;3.1464,2.6463,-.4038;-.0489,-1.084,2.6664;.0452,1.3965,.4775;-3.9955,.6697,-2.2631;-1.7642,3.0609,.5143;-3.9811,.1238,2.2257; 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 2783.1966123877 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 6.067e-06 Time for diagonalization 0.314 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.225 sec Total time needed 0.543 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:-2.2642,-1.5303,-2.6106;4.6439,2.6843,2.0224;-4.2685,3.1311,-.8617;1.554,-2.9733,-.4732;-1.6126,-1.668,1.35;.1173,-.8207,-.8982;-2.885,-1.3015,1.1732;-1.954,-.1367,2.851;-.9524,-2.6086,.4817;2.7087,-1.8904,-1.3628;.1387,-1.9554,-.3461;3.1914,-.7469,-.5214;3.928,-.9824,.6362;2.9191,.5678,-.8821;-.9537,.0624,-.8613;4.3796,.0646,1.4228;3.3666,1.6295,-.1091;-1.0714,-.9604,2.3443;-2.0997,-.1105,-1.6375;-.8485,1.2328,-.1105;4.0898,1.3662,1.042;-3.1166,.8295,-1.654;-1.863,2.1717,-.0928;-2.993,1.9604,-.8672;-3.0393,-.3836,2.0901;-1.7021,-3.0444,-.1789;-.5421,-3.424,1.0787;2.2401,-1.5489,-2.2844;3.5318,-2.5524,-1.6383;4.1527,-1.9976,.9395;2.3491,.775,-1.7774;4.9496,-.1349,2.3198;3.1464,2.6463,-.4038;-.0489,-1.084,2.6664;.0452,1.3965,.4775;-3.9955,.6697,-2.2631;-1.7642,3.0609,.5143;-3.9811,.1238,2.2257; 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 cpcm smd true smdsolvent "WATER" 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:-2.2642,-1.5303,-2.6106;4.6439,2.6843,2.0224;-4.2685,3.1311,-.8617;1.554,-2.9733,-.4732;-1.6126,-1.668,1.35;.1173,-.8207,-.8982;-2.885,-1.3015,1.1732;-1.954,-.1367,2.851;-.9524,-2.6086,.4817;2.7087,-1.8904,-1.3628;.1387,-1.9554,-.3461;3.1914,-.7469,-.5214;3.928,-.9824,.6362;2.9191,.5678,-.8821;-.9537,.0624,-.8613;4.3796,.0646,1.4228;3.3666,1.6295,-.1091;-1.0714,-.9604,2.3443;-2.0997,-.1105,-1.6375;-.8485,1.2328,-.1105;4.0898,1.3662,1.042;-3.1166,.8295,-1.654;-1.863,2.1717,-.0928;-2.993,1.9604,-.8672;-3.0393,-.3836,2.0901;-1.7021,-3.0444,-.1789;-.5421,-3.424,1.0787;2.2401,-1.5489,-2.2844;3.5318,-2.5524,-1.6383;4.1527,-1.9976,.9395;2.3491,.775,-1.7774;4.9496,-.1349,2.3198;3.1464,2.6463,-.4038;-.0489,-1.084,2.6664;.0452,1.3965,.4775;-3.9955,.6697,-2.2631;-1.7642,3.0609,.5143;-3.9811,.1238,2.2257; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl S N C H 2.3800 2.4900 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.5s) GEPOL surface points 1534 GEPOL Volume 3132.2846 GEPOL Surface-area 1394.1731 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -2653.52800375 2783.19661239 -5436.72461614 -9182.11839170 3745.39377556 -0.02872802 -5300.75611901 2647.22811526 2.00237981 105.000082196228 105.000082196228 210.000164392456 -168.237088883417 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 -2765.4808 -2765.3646 -2765.2963 -2420.9789 -395.1037 -393.3079 -392.7651 -392.4365 -282.3878 -281.6286 -281.5325 -281.5320 -281.4362 -281.4309 -281.2593 -280.9460 -280.6564 -280.2624 -280.1889 -280.1168 -280.0502 -279.9636 -279.9436 -279.8898 -279.8671 -260.7787 -260.6638 -260.5977 -219.4872 -199.6146 -199.4979 -199.4294 -199.3834 -199.3750 -199.2682 -199.2622 -199.2036 -199.1964 -163.8172 -163.6989 -163.5968 -33.2646 -29.7180 -28.2576 -27.9229 -27.6628 -27.1242 -26.5114 -26.3940 -25.8708 -25.2110 -24.1292 -23.8168 -23.6351 -23.1040 -22.8836 -21.3517 -20.3689 -20.1152 -19.9458 -19.8142 -19.5756 -18.9585 -18.3382 -18.0109 -17.2252 -16.8680 -16.5745 -16.2643 -15.9967 -15.7348 -15.5722 -15.3441 -15.1197 -14.9968 -14.6609 -14.6173 -14.4234 -14.3467 -14.2849 -14.0816 -13.8887 -13.4130 -13.3963 -13.0778 -12.9411 -12.7421 -12.3760 -12.1177 -12.0787 -11.8189 -11.6443 -11.5443 -11.4580 -11.2476 -11.1960 -10.9908 -10.7247 -10.5833 -10.0208 -9.6841 -9.3880 -9.1862 -8.9013 -8.3532 0.8880 1.1495 1.3464 1.5461 1.6949 2.0873 2.5257 2.9234 3.1173 3.2762 3.3685 3.8278 3.9856 4.0498 4.2675 4.3106 4.5573 4.7449 4.7766 4.9298 5.1296 5.1800 5.2729 5.4672 5.7404 5.8266 5.9271 5.9399 6.0321 6.1400 6.1828 6.3112 6.6006 6.6690 6.7959 7.2044 7.2659 7.3063 7.6831 7.8136 7.9789 8.0271 8.0719 8.2479 8.3614 8.4803 8.5187 8.6928 8.7637 8.8888 8.9370 9.1279 9.1504 9.2090 9.3507 9.4467 9.4986 9.5299 9.6560 10.0180 10.1566 10.1902 10.3104 10.4688 10.5438 10.6005 10.7289 10.9282 10.9530 11.0793 11.2038 11.2500 11.2950 11.4552 11.5142 11.6216 11.7158 11.7411 11.8346 11.9289 12.0714 12.1737 12.2296 12.3347 12.5021 12.6636 12.7777 12.8693 12.9225 12.9751 12.9946 13.0900 13.1264 13.1890 13.3374 13.6143 13.6272 13.8438 13.9539 14.0592 14.1308 14.2565 14.3520 14.3895 14.4997 14.6554 14.7220 14.8362 14.9733 15.0366 15.1012 15.2365 15.4383 15.5855 15.6919 15.7608 15.8347 16.0168 16.0408 16.2441 16.5186 16.6168 16.6324 16.7014 16.8397 16.9660 17.1349 17.3025 17.4391 17.5513 17.6376 17.7690 17.8347 18.0357 18.0412 18.3046 18.4831 18.5736 18.7149 18.8119 18.9299 19.1204 19.1731 19.3769 19.5289 19.6353 19.7046 19.8805 20.0445 20.2495 20.4736 20.7215 20.8493 20.8940 21.0956 21.1413 21.2996 21.3512 21.5971 21.7071 21.8047 21.9168 22.0578 22.1191 22.2949 22.5421 22.6233 22.8149 22.8722 22.9847 23.1991 23.2956 23.3800 23.5920 23.6372 23.7296 23.8007 24.1055 24.2018 24.2367 24.6815 24.8568 24.9026 25.1040 25.3898 25.6474 25.7602 26.0101 26.1487 26.2531 26.4256 26.4706 26.6373 27.1817 27.2517 27.4814 27.5524 27.7591 27.8156 28.2151 28.3890 28.5644 28.6578 28.8077 28.9938 29.2199 29.3182 29.4007 29.6465 29.8265 30.0429 30.2251 30.2577 30.5040 30.5734 30.6579 30.8308 31.0971 31.2332 31.2738 31.4341 31.5226 32.0384 32.0901 32.2561 32.3330 32.4324 32.6965 32.8487 33.1874 33.3238 33.5649 33.6045 33.9419 34.0649 34.1623 34.2416 34.4952 34.6589 34.9018 35.0342 35.1561 35.4669 35.8133 35.8683 35.9831 36.2725 36.3648 36.5589 36.6415 36.8397 37.0215 37.1175 37.3079 37.3862 37.6953 37.8135 37.9674 38.1147 38.3403 38.3924 38.5787 38.6996 38.8127 39.0139 39.0848 39.4136 39.4929 39.6144 39.7580 39.8549 39.9060 40.0280 40.1768 40.5836 40.7152 40.9157 41.2013 41.2083 41.5057 41.7074 41.9814 42.0450 42.2494 42.4502 42.6106 42.9326 43.0552 43.2271 43.3143 43.4421 43.6391 43.8243 43.8880 44.1249 44.1770 44.3483 44.5391 44.6578 44.9144 45.0439 45.1069 45.2996 45.4500 45.7341 45.7773 45.9372 46.3721 46.3865 46.6127 46.6861 46.7598 46.9199 47.0641 47.2459 47.4260 47.4970 47.7156 47.8564 48.0634 48.2583 48.4740 48.5579 48.7406 48.9561 49.1390 49.3289 49.5066 49.6883 49.8048 49.9684 50.1082 50.2316 50.4436 50.5724 50.8979 51.0500 51.2037 51.3048 51.5165 51.6035 51.7697 51.9590 51.9977 52.2462 52.2616 52.3806 52.6040 52.6712 52.8063 52.9724 53.0116 53.2292 53.4367 53.7064 53.8564 54.2164 54.2885 54.4539 54.5057 54.7502 54.8655 55.0283 55.4534 55.5903 55.6314 55.8547 56.0055 56.1369 56.2905 56.7328 56.9244 57.0527 57.2233 57.5962 57.7570 57.8502 58.1406 58.2929 58.3347 58.5429 58.7521 58.9364 59.0720 59.2608 59.3692 59.5220 59.6704 59.7658 59.8730 59.9571 60.0724 60.2258 60.3609 60.5803 60.7838 61.0401 61.3108 61.4373 61.5441 62.0125 62.1226 62.3949 62.8422 62.9637 62.9787 63.2343 63.3928 63.7260 63.7649 64.0908 64.3239 64.3766 64.5663 64.8268 64.9207 65.1484 65.2799 65.3361 65.4025 65.7463 65.8366 65.8635 65.9307 66.2489 66.3598 66.6311 66.8383 67.0238 67.2767 67.4322 67.7160 67.7706 67.8406 68.4827 68.7014 68.8104 69.0628 69.1254 69.5815 69.9102 70.4417 70.9455 71.1803 71.5625 72.2829 72.9138 73.0243 73.5341 73.9341 74.1526 74.1998 74.5709 74.6947 75.1831 75.4717 75.8800 76.1288 76.4091 76.6271 76.7755 77.0445 77.1750 77.4227 77.5756 77.7402 77.9346 78.1088 78.3947 78.6483 78.7829 78.8741 79.1852 79.2194 79.3593 79.6067 79.7886 79.8995 79.9842 80.1872 80.4853 80.6226 80.7080 80.7792 81.0217 81.2154 81.3524 81.7507 81.8842 82.0046 82.0999 82.1537 82.2900 82.5249 82.5582 82.7577 82.8685 83.0866 83.3525 83.4723 83.6191 83.7934 83.8629 83.9688 84.1433 84.2553 84.3519 84.8337 85.0573 85.2093 85.4735 85.5546 85.6336 85.8481 85.8582 86.2552 86.3609 86.4323 86.6565 86.6843 86.9498 87.1412 87.3077 87.4570 87.5381 87.7917 87.9091 88.1150 88.2199 88.3862 88.5141 88.6963 89.0076 89.2337 89.5117 89.7098 89.8160 89.9780 90.0163 90.2175 90.3060 90.4265 90.4740 90.7809 90.8230 91.1604 91.2137 91.2572 91.5150 91.5738 91.9126 92.0495 92.1025 92.3454 92.5899 92.6110 92.6630 92.8537 92.9364 93.0357 93.2262 93.4132 93.6634 93.8205 94.0486 94.1913 94.3109 94.4481 94.6191 94.7718 94.9634 94.9859 95.1295 95.3941 95.6051 95.6815 95.9681 96.0812 96.3236 96.5579 96.8383 96.8856 96.9712 97.1790 97.6619 97.7022 97.8878 97.9879 98.1672 98.2591 98.5601 98.6860 98.7372 98.9173 99.1575 99.2052 99.4576 99.5856 99.8542 99.9509 100.1033 100.3446 100.6755 101.0466 101.2882 101.5364 101.7475 101.7999 102.1124 102.5815 102.7354 102.7993 102.9931 103.1799 103.2791 103.4597 103.6503 103.8896 103.9209 104.1893 104.3288 104.5722 104.9212 105.1662 105.3555 105.6534 105.7253 105.8707 106.1047 106.1264 106.4079 106.6136 106.6461 106.7673 107.0992 107.2184 107.4220 107.6026 107.8510 107.8954 108.0858 108.1498 108.5782 108.7632 108.9366 109.2190 109.3164 109.5027 109.6805 109.9301 110.0125 110.3585 110.5260 110.7340 110.8789 111.1102 111.1890 111.4928 111.6172 112.0370 112.4274 112.7035 112.7373 112.8379 113.0551 113.2122 113.7749 113.9043 114.0179 114.3690 114.5756 114.7123 114.8485 115.0299 115.1980 115.8878 116.1519 116.3203 116.5348 116.6222 116.9853 117.1418 117.2379 117.3066 117.5495 117.7802 117.9627 118.1129 118.3283 118.3911 118.7809 118.8523 119.0832 119.1709 119.3507 119.5511 119.8148 119.9089 119.9508 120.2947 120.4309 121.0378 121.0694 121.2935 121.7181 121.8244 122.0560 122.3167 122.4660 122.8078 122.9628 123.4672 123.6213 124.0050 124.7990 124.9068 125.5312 126.4404 126.5566 126.7009 126.7282 127.1997 128.0465 128.4472 128.6697 128.9996 129.4403 130.0012 130.4921 131.0902 131.1338 131.3951 131.4328 131.6062 131.7134 132.0462 132.1155 132.1671 132.3710 132.6387 132.7687 132.9100 133.5963 133.8079 133.9278 133.9567 134.1147 134.4383 134.5934 134.8394 135.0806 135.4607 135.5959 136.1687 136.7118 136.7556 137.0081 137.5541 137.8961 138.4550 138.5394 138.5882 139.3991 139.4946 139.7665 140.1459 140.5743 141.1910 141.4788 141.6643 142.0959 142.2632 142.7846 142.9497 143.2253 143.6285 144.1538 144.1678 144.4285 144.8436 145.1583 145.9610 146.0559 146.6901 146.9213 147.1105 147.2035 147.5450 147.7752 148.2214 148.5170 148.7081 148.9359 149.1343 149.7640 149.8372 149.8639 150.2562 150.8006 151.2111 151.9136 152.1334 152.4634 152.7331 153.4027 153.4628 154.5511 154.8919 154.9071 155.5650 156.2081 156.4074 156.6947 156.9459 157.2663 157.5574 157.9171 158.1329 158.3495 159.1982 159.9618 160.2823 160.9382 161.9926 162.1748 162.6946 163.3659 164.7289 165.8573 168.2865 169.2651 170.4945 171.3589 172.4913 175.8206 176.3684 178.8568 183.1221 188.0950 188.6534 189.8476 192.9168 196.5148 200.9873 221.5695 221.6067 222.8677 222.9067 223.0092 223.4720 223.8432 224.2737 224.9780 227.2051 227.3342 227.8732 229.1793 229.5077 230.5559 247.3802 259.4510 262.1742 294.8194 294.8755 295.6815 297.3249 297.3717 298.5963 312.4356 312.4836 313.3403 548.9254 615.4288 616.4089 623.2950 624.2469 626.3753 632.5972 632.9613 633.9073 635.0883 635.3166 636.0264 638.1147 639.6316 641.3610 649.9047 651.0267 655.5328 711.6586 712.7047 716.7531 879.9350 884.7375 896.9423 901.2182 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 -0.085174 -0.104265 -0.097761 -0.069600 0.124956 -0.283695 -0.330701 -0.401897 -0.080294 -0.043439 0.127205 0.066642 -0.220571 -0.199481 0.183195 -0.135056 -0.143430 0.057449 -0.012757 -0.230164 0.084208 -0.111180 -0.122262 0.075501 0.073001 0.150318 0.142536 0.119154 0.156077 0.137866 0.135627 0.145856 0.146025 0.170971 0.148596 0.123888 0.144649 0.158009 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 17.0852 17.1043 17.0978 16.0696 6.8750 7.2837 7.3307 7.4019 6.0803 6.0434 5.8728 5.9334 6.2206 6.1995 5.8168 6.1351 6.1434 5.9426 6.0128 6.2302 5.9158 6.1112 6.1223 5.9245 5.9270 0.8497 0.8575 0.8808 0.8439 0.8621 0.8644 0.8541 0.8540 0.8290 0.8514 0.8761 0.8554 0.8420 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 -0.0852 -0.1043 -0.0978 -0.0696 0.1250 -0.2837 -0.3307 -0.4019 -0.0803 -0.0434 0.1272 0.0666 -0.2206 -0.1995 0.1832 -0.1351 -0.1434 0.0574 -0.0128 -0.2302 0.0842 -0.1112 -0.1223 0.0755 0.0730 0.1503 0.1425 0.1192 0.1561 0.1379 0.1356 0.1459 0.1460 0.1710 0.1486 0.1239 0.1446 0.1580 1.2427 1.2018 1.2043 2.4075 3.3399 2.9894 2.8645 3.0074 3.8643 3.8109 3.9891 3.5371 4.0102 3.9488 3.7528 3.9644 3.9344 4.0675 3.9258 3.9241 3.8254 4.0433 3.9783 3.8216 4.0258 1.0118 1.0079 1.0336 0.9981 1.0105 1.0121 1.0035 1.0037 0.9975 1.0043 1.0190 1.0041 0.9978 1.2427 1.2018 1.2043 2.4075 3.3399 2.9894 2.8645 3.0074 3.8643 3.8109 3.9891 3.5371 4.0102 3.9488 3.7528 3.9644 3.9344 4.0675 3.9258 3.9241 3.8254 4.0433 3.9783 3.8216 4.0258 1.0118 1.0079 1.0336 0.9981 1.0105 1.0121 1.0035 1.0037 0.9975 1.0043 1.0190 1.0041 0.9978 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.0622 0.9983 0.9937 0.9556 1.2142 1.0432 0.8796 1.3478 1.7873 1.0352 0.1004 1.6312 1.5843 1.3555 0.9194 0.9802 0.9876 0.9077 1.0088 0.9666 1.3485 1.3166 1.4670 0.9830 1.4344 0.9960 1.2893 1.2913 1.3622 0.9813 1.3665 0.9883 0.9615 1.4019 1.4547 0.9967 1.3842 0.9687 1.3512 0.9894 0.9691 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 -0.025698154 -2653.553701905033 10.39603 -8.86868 1.52735 -10.47314 8.61062 -1.86252 3.70199 -4.17307 -0.47107 2.45432 6.23838