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:-2.3055,-.8945,-2.5436;4.4647,2.9667,1.2144;-3.3764,3.6864,.0424;1.5422,-3.1276,-.0864;-1.9178,-1.9195,1.3463;.0283,-1.0749,-.7027;-2.7266,-2.4936,.4521;-3.8203,-.9101,1.6083;-.5284,-2.2732,1.422;2.6109,-2.2011,-1.2315;.224,-1.995,.1381;3.0958,-.913,-.6383;2.7204,.3069,-1.1888;3.9153,-.9137,.4875;-.8133,.0044,-.4832;3.1402,1.5052,-.629;4.3447,.2726,1.0598;-2.5788,-.9742,2.0166;-1.9175,.2388,-1.3027;-.5003,.9647,.4796;3.9456,1.4755,.4962;-2.7149,1.3592,-1.1407;-1.277,2.0968,.6483;-2.386,2.2797,-.1607;-3.8477,-1.8512,.6448;-.4403,-3.3298,1.6801;-.0679,-1.7166,2.2393;2.0827,-2.0423,-2.1696;3.4374,-2.8856,-1.43;2.0849,.332,-2.0635;4.2222,-1.8508,.9358;2.8329,2.4452,-1.066;4.9804,.2558,1.9344;-2.1231,-.3827,2.7945;.3773,.8242,1.0976;-3.5768,1.5079,-1.776;-1.013,2.8238,1.4035;-4.7318,-2.0781,.0705; 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 2800.5750037596 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 5.990e-06 Time for diagonalization 0.334 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.226 sec Total time needed 0.564 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:-2.3055,-.8945,-2.5436;4.4647,2.9667,1.2144;-3.3764,3.6864,.0424;1.5422,-3.1276,-.0864;-1.9178,-1.9195,1.3463;.0283,-1.0749,-.7027;-2.7266,-2.4936,.4521;-3.8203,-.9101,1.6083;-.5284,-2.2732,1.422;2.6109,-2.2011,-1.2315;.224,-1.995,.1381;3.0958,-.913,-.6383;2.7204,.3069,-1.1888;3.9153,-.9137,.4875;-.8133,.0044,-.4832;3.1402,1.5052,-.629;4.3447,.2726,1.0598;-2.5788,-.9742,2.0166;-1.9175,.2388,-1.3027;-.5003,.9647,.4796;3.9456,1.4755,.4962;-2.7149,1.3592,-1.1407;-1.277,2.0968,.6483;-2.386,2.2797,-.1607;-3.8477,-1.8512,.6448;-.4403,-3.3298,1.6801;-.0679,-1.7166,2.2393;2.0827,-2.0423,-2.1696;3.4374,-2.8856,-1.43;2.0849,.332,-2.0635;4.2222,-1.8508,.9358;2.8329,2.4452,-1.066;4.9804,.2558,1.9344;-2.1231,-.3827,2.7945;.3773,.8242,1.0976;-3.5768,1.5079,-1.776;-1.013,2.8238,1.4035;-4.7318,-2.0781,.0705; 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:-2.3055,-.8945,-2.5436;4.4647,2.9667,1.2144;-3.3764,3.6864,.0424;1.5422,-3.1276,-.0864;-1.9178,-1.9195,1.3463;.0283,-1.0749,-.7027;-2.7266,-2.4936,.4521;-3.8203,-.9101,1.6083;-.5284,-2.2732,1.422;2.6109,-2.2011,-1.2315;.224,-1.995,.1381;3.0958,-.913,-.6383;2.7204,.3069,-1.1888;3.9153,-.9137,.4875;-.8133,.0044,-.4832;3.1402,1.5052,-.629;4.3447,.2726,1.0598;-2.5788,-.9742,2.0166;-1.9175,.2388,-1.3027;-.5003,.9647,.4796;3.9456,1.4755,.4962;-2.7149,1.3592,-1.1407;-1.277,2.0968,.6483;-2.386,2.2797,-.1607;-3.8477,-1.8512,.6448;-.4403,-3.3298,1.6801;-.0679,-1.7166,2.2393;2.0827,-2.0423,-2.1696;3.4374,-2.8856,-1.43;2.0849,.332,-2.0635;4.2222,-1.8508,.9358;2.8329,2.4452,-1.066;4.9804,.2558,1.9344;-2.1231,-.3827,2.7945;.3773,.8242,1.0976;-3.5768,1.5079,-1.776;-1.013,2.8238,1.4035;-4.7318,-2.0781,.0705; 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! ( 0.6s) GEPOL surface points 1677 GEPOL Volume 3141.0381 GEPOL Surface-area 1391.8707 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.9s -2653.52932238 2800.57500376 -5454.10432614 -9216.92939398 3762.82506784 -0.03369989 -5300.77028072 2647.24095833 2.00237544 104.999950160355 104.999950160355 209.999900320711 -168.239452783143 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 -2765.3619 -2765.3472 -2765.2983 -2420.9294 -395.0439 -393.2349 -392.7489 -392.3898 -282.3403 -281.6009 -281.5393 -281.5114 -281.4445 -281.4225 -281.2426 -280.9295 -280.6469 -280.2798 -280.1956 -280.1232 -280.0734 -279.9723 -279.9491 -279.9006 -279.8726 -260.6610 -260.6442 -260.5991 -219.4366 -199.4953 -199.4824 -199.4310 -199.2653 -199.2592 -199.2483 -199.2390 -199.2049 -199.1978 -163.7670 -163.6505 -163.5438 -33.2504 -29.6984 -28.2691 -27.8974 -27.6643 -27.0981 -26.4293 -26.3932 -25.8437 -25.1921 -24.1373 -23.8239 -23.6232 -23.0825 -22.8637 -21.2997 -20.3801 -20.2150 -19.9363 -19.6906 -19.5589 -18.9492 -18.2964 -18.0096 -17.2232 -16.8561 -16.5701 -16.2469 -16.0445 -15.9660 -15.3827 -15.1735 -15.0200 -14.9604 -14.8115 -14.5978 -14.3991 -14.2833 -14.0967 -14.0565 -13.9613 -13.4548 -13.3629 -13.1674 -12.9426 -12.7716 -12.3344 -12.1828 -11.9971 -11.7581 -11.6184 -11.5255 -11.3901 -11.2059 -11.1967 -10.8068 -10.7088 -10.6246 -9.9641 -9.6888 -9.3836 -9.2896 -8.8414 -8.3100 0.8564 1.1309 1.2855 1.5374 1.8398 2.1502 2.5692 2.9247 3.0833 3.3798 3.4126 3.8824 3.9223 4.1706 4.2745 4.4055 4.5691 4.7516 4.8202 4.9979 5.0398 5.1570 5.2977 5.4217 5.5383 5.8254 5.8731 6.0578 6.0828 6.1988 6.3728 6.4570 6.5586 6.7585 6.9378 7.1014 7.2636 7.4275 7.7933 7.8545 7.9018 8.0319 8.1364 8.1958 8.2575 8.3940 8.4664 8.6752 8.7802 8.8226 8.9046 9.0708 9.1297 9.2714 9.3763 9.4909 9.5843 9.6585 9.7730 10.0487 10.0888 10.3355 10.4124 10.5136 10.6792 10.7264 10.7659 10.9485 11.0082 11.1053 11.1651 11.2431 11.4539 11.5332 11.5944 11.6743 11.7246 11.7751 11.9341 12.0433 12.1231 12.2088 12.2986 12.3286 12.5828 12.6500 12.7215 12.8426 12.9133 12.9811 13.0261 13.1429 13.1662 13.3516 13.3840 13.6037 13.7744 13.7853 13.9209 14.0198 14.0859 14.1538 14.3194 14.3931 14.5677 14.6047 14.7714 14.7971 15.0277 15.1421 15.1735 15.2267 15.4153 15.5251 15.5810 15.8330 16.0184 16.0358 16.1517 16.2857 16.4150 16.6126 16.7884 16.8814 16.9611 17.0604 17.1315 17.2782 17.3855 17.5025 17.6290 17.8308 18.0429 18.1847 18.2482 18.3623 18.4602 18.5157 18.7317 18.8806 18.9400 19.0401 19.1881 19.4134 19.4369 19.6151 19.6556 19.8334 20.2144 20.2566 20.4176 20.6692 20.7961 20.9575 21.0132 21.1388 21.3966 21.5297 21.6176 21.7319 21.8867 21.9881 22.0286 22.1097 22.3342 22.4921 22.5904 22.7578 22.8921 22.9460 23.1746 23.2315 23.3768 23.4344 23.6365 23.8385 24.0012 24.0314 24.4282 24.4766 24.8572 24.9976 25.2281 25.3725 25.4724 25.5852 25.7163 25.9826 26.1431 26.2707 26.3786 26.5567 26.8553 27.1930 27.4744 27.6529 27.7556 27.8145 28.0031 28.1621 28.4025 28.5438 28.8099 29.0268 29.1812 29.2517 29.5638 29.8488 29.8776 30.0320 30.1573 30.2395 30.3603 30.5453 30.5930 30.7372 30.7976 30.9702 31.2394 31.4914 31.5422 31.8942 32.0188 32.1287 32.4219 32.6004 32.8576 32.9565 33.0956 33.3167 33.4409 33.5526 33.7985 33.9769 34.0492 34.2464 34.3429 34.5416 34.7753 34.9997 35.2065 35.3713 35.4755 35.5753 36.0100 36.1756 36.2880 36.3144 36.4367 36.6394 37.0059 37.0843 37.3477 37.5361 37.6605 37.7392 37.8574 38.0554 38.1588 38.3689 38.4895 38.5452 38.7642 38.9365 39.1099 39.2606 39.4448 39.5530 39.6539 39.8470 39.9431 40.0632 40.2252 40.3837 40.5992 40.8078 40.9977 41.1396 41.4246 41.6384 41.8517 41.9829 42.3463 42.5672 42.6980 42.7841 42.8800 43.0103 43.4247 43.4807 43.6063 43.8050 43.9348 44.0056 44.1492 44.2840 44.4631 44.6337 44.8566 45.0625 45.1319 45.1799 45.4082 45.6389 45.8754 45.9944 46.0508 46.2143 46.3700 46.5249 46.8089 46.8808 47.0489 47.0679 47.3047 47.5104 47.6710 47.8753 48.0571 48.2805 48.3327 48.5329 48.5771 48.6707 48.8756 49.0894 49.2805 49.5404 49.5953 49.7917 49.9580 50.0778 50.2843 50.5363 50.6889 50.8909 51.1389 51.2013 51.3856 51.5437 51.5971 51.7688 51.8413 51.9297 52.1935 52.4301 52.4677 52.6118 52.7231 52.9047 52.9456 53.0503 53.2352 53.3270 53.5853 54.0016 54.1282 54.1992 54.2466 54.7176 54.8836 55.0139 55.3325 55.4054 55.6278 55.6759 56.0656 56.1455 56.3626 56.6616 56.7424 56.9978 57.1650 57.3611 57.4294 57.7375 58.0629 58.2323 58.3995 58.6643 58.7833 58.9092 59.1167 59.2168 59.3099 59.4663 59.5593 59.6372 59.8026 59.8627 59.9623 60.0236 60.2020 60.4325 60.6452 60.8166 61.1058 61.3729 61.4154 61.7667 61.9921 62.0249 62.5663 62.7419 62.9201 62.9654 63.2389 63.4851 63.9745 64.0759 64.1852 64.2986 64.4809 64.7790 64.9164 65.0424 65.1812 65.2993 65.5414 65.5983 65.6208 65.9502 66.0388 66.3457 66.3814 66.4901 66.7923 67.0321 67.0866 67.4455 67.6281 67.8194 68.1344 68.3460 68.4450 68.5812 68.7686 68.8767 69.6614 69.7686 70.1430 70.3844 70.7245 70.8946 71.6460 71.8602 72.7023 73.0165 73.3431 73.8198 73.8848 74.4884 74.5576 74.8912 75.0911 75.2162 75.6984 75.8562 76.2795 76.3874 76.9820 77.0954 77.2839 77.5855 77.6714 77.9794 78.0039 78.2776 78.2896 78.5072 78.5972 78.8749 79.0893 79.4012 79.5432 79.6657 79.7899 79.9458 80.2086 80.2796 80.4357 80.6511 80.7768 81.0019 81.2802 81.4270 81.5702 81.7074 81.8402 81.9825 82.1925 82.3270 82.3767 82.6316 82.7751 82.9060 83.0726 83.2868 83.4114 83.5449 83.6846 83.7695 83.9054 83.9996 84.3721 84.4503 84.5868 84.8360 85.0180 85.2531 85.4356 85.5203 85.7163 85.8987 85.9930 86.1369 86.4002 86.4933 86.8189 86.8408 86.9521 87.0877 87.1183 87.3331 87.5266 87.9103 88.0052 88.0866 88.2490 88.4781 88.5840 88.8342 89.0887 89.2453 89.4150 89.6504 89.7503 89.8414 90.0254 90.2061 90.3839 90.5028 90.7942 90.8302 90.9843 91.1906 91.3270 91.6228 91.7047 91.8426 91.9574 91.9993 92.2181 92.3679 92.4543 92.7331 92.7749 92.9663 93.0071 93.1796 93.2349 93.4621 93.5921 93.7948 93.8853 93.9798 94.2747 94.4530 94.5924 94.7812 95.1289 95.3177 95.4449 95.6258 95.8440 95.8671 95.9605 96.1347 96.5922 96.7399 96.7537 97.0039 97.1664 97.4091 97.6335 97.6582 97.8781 98.0463 98.1718 98.4069 98.4794 98.6740 98.7899 99.0174 99.2188 99.2432 99.5653 99.8536 99.9197 100.1853 100.2667 100.6725 100.8701 101.2538 101.2699 101.4853 101.7327 101.9116 102.1605 102.2453 102.5037 102.9168 103.0727 103.2595 103.5317 103.5952 103.7317 104.0773 104.1148 104.2062 104.5209 104.7855 104.8230 105.1463 105.2615 105.4355 105.8043 105.9417 106.1517 106.2547 106.5929 106.6026 106.7826 106.9816 107.2111 107.3213 107.6820 107.9527 107.9772 108.1535 108.2899 108.3242 108.7644 108.9875 109.2279 109.2621 109.3851 109.5438 109.6655 109.8621 110.0553 110.3356 110.4961 110.8696 111.0541 111.3441 111.4580 111.6882 112.1115 112.2902 112.4802 112.6553 112.9302 113.1856 113.2444 113.4537 113.6998 114.0476 114.3146 114.3849 114.6829 114.8171 115.0409 115.2543 115.7397 115.8955 116.0488 116.4448 116.5967 116.6970 117.0401 117.1073 117.4045 117.5598 117.6615 117.7759 118.0471 118.1596 118.4413 118.5683 118.7913 118.9372 119.1153 119.2776 119.4345 119.6398 119.6983 119.8327 120.0558 120.1706 120.5777 120.7393 121.2722 121.5858 121.7482 121.9478 122.3116 122.3932 122.5451 123.0701 123.4697 123.6822 123.7998 124.0886 124.1595 125.2678 125.4728 126.4359 126.5241 126.7891 127.3352 127.7003 128.0823 128.2958 128.4456 129.0413 129.5860 130.0217 130.5299 130.7455 131.0609 131.5207 131.6256 131.7355 131.8429 131.9335 132.1303 132.2703 132.6110 132.7887 133.2555 133.5175 133.5795 133.7335 133.9119 134.0918 134.1660 134.4573 134.5531 135.0001 135.3727 135.6736 135.8210 136.3474 136.6076 136.9160 137.1936 137.6364 137.9957 138.4816 138.7000 138.9686 139.2735 139.5400 139.8079 140.2032 140.3059 141.2877 141.4782 141.5048 141.7678 142.1748 142.5360 142.9859 143.3123 143.4844 144.0945 144.2887 144.8791 145.0351 145.5342 145.9434 146.2413 146.9281 147.0286 147.4592 147.5783 147.9449 148.0402 148.3119 148.6448 148.8085 149.1435 149.6092 149.7857 150.1027 150.3097 150.4647 150.7489 151.3601 151.9582 152.1575 152.3059 153.0235 153.2864 154.0614 154.4821 154.9660 155.0316 155.6604 156.3523 156.5468 156.6049 157.1639 157.2745 157.8669 158.0624 158.4864 158.8410 159.3052 159.7124 160.2798 160.9862 161.3274 162.0102 162.5793 162.9890 163.7709 167.3139 167.5943 169.0650 170.9418 171.3531 172.9789 175.6318 176.3434 178.8724 183.1012 188.3693 188.7739 189.8254 192.6940 197.1245 200.8599 221.5721 221.6436 222.5658 222.8923 222.9256 223.5577 223.6512 223.7747 224.5794 227.2297 227.3591 227.9374 229.1558 229.5029 230.6245 247.5517 259.3061 261.9967 294.8448 294.8503 296.2497 297.3525 297.3895 298.5206 312.4266 312.4473 313.8952 548.3940 616.0534 616.2339 623.1929 624.8282 626.7348 632.7640 633.5345 633.9930 635.1766 635.6024 636.0986 638.2139 640.7585 641.2015 649.8540 650.7735 655.5997 711.6017 712.5462 717.9193 879.4404 883.8271 896.5201 901.5123 -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 -0.083087 -0.104927 -0.097355 -0.077989 0.109678 -0.277366 -0.332921 -0.395488 -0.073608 -0.040966 0.146225 0.036617 -0.180073 -0.220246 0.258796 -0.148376 -0.129336 0.064000 -0.076087 -0.299662 0.088537 -0.075777 -0.078829 0.058990 0.053569 0.135461 0.148311 0.119190 0.154271 0.136414 0.138704 0.143508 0.146543 0.178828 0.146005 0.121897 0.147904 0.158643 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 17.0831 17.1049 17.0974 16.0780 6.8903 7.2774 7.3329 7.3955 6.0736 6.0410 5.8538 5.9634 6.1801 6.2202 5.7412 6.1484 6.1293 5.9360 6.0761 6.2997 5.9115 6.0758 6.0788 5.9410 5.9464 0.8645 0.8517 0.8808 0.8457 0.8636 0.8613 0.8565 0.8535 0.8212 0.8540 0.8781 0.8521 0.8414 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 -0.0831 -0.1049 -0.0974 -0.0780 0.1097 -0.2774 -0.3329 -0.3955 -0.0736 -0.0410 0.1462 0.0366 -0.1801 -0.2202 0.2588 -0.1484 -0.1293 0.0640 -0.0761 -0.2997 0.0885 -0.0758 -0.0788 0.0590 0.0536 0.1355 0.1483 0.1192 0.1543 0.1364 0.1387 0.1435 0.1465 0.1788 0.1460 0.1219 0.1479 0.1586 1.2360 1.2000 1.2060 2.3897 3.3645 2.9350 2.8551 3.0166 3.9070 3.8139 4.0020 3.5626 3.9156 4.0114 3.5653 3.9388 3.9607 4.0536 3.9155 3.9885 3.8134 3.9931 3.9348 3.8533 4.0621 1.0066 0.9953 1.0334 0.9987 1.0143 1.0110 1.0059 1.0029 0.9890 1.0023 1.0230 1.0010 1.0005 1.2360 1.2000 1.2060 2.3897 3.3645 2.9350 2.8551 3.0166 3.9070 3.8139 4.0020 3.5626 3.9156 4.0114 3.5653 3.9388 3.9607 4.0536 3.9155 3.9885 3.8134 3.9931 3.9348 3.8533 4.0621 1.0066 0.9953 1.0334 0.9987 1.0143 1.0110 1.0059 1.0029 0.9890 1.0023 1.0230 1.0010 1.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0636 0.9943 0.9970 0.9604 1.1827 1.0449 0.9051 1.3371 1.8188 0.9920 1.6339 1.5814 1.3706 0.9351 0.9792 0.9746 0.9098 1.0149 0.9652 1.3158 1.3511 1.4245 0.9991 1.4651 0.9866 1.2502 1.2618 1.3657 0.9921 1.3600 0.9812 0.9562 1.4014 1.4419 1.0098 1.3737 0.9764 1.3594 0.9788 0.9689 0 18 1 20 2 23 3 9 3 10 4 6 4 8 4 17 5 10 5 14 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 -0.026318137 -2653.555640518598 9.39570 -7.30969 2.08601 -13.40803 12.35570 -1.05233 5.15788 -4.10286 1.05502 2.56357 6.51608