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:-1.6457,-.7333,3.2259;3.8976,2.0182,-3.6127;-3.72,3.6384,.899;1.7311,-2.853,.8264;-1.9388,-2.0249,-.3124;.3368,-.6406,.9461;-1.691,-1.5674,-1.5422;-3.7562,-.9867,-.8819;-.9364,-2.7337,.4289;3.0047,-1.589,1.1111;.2759,-1.8817,.7433;3.2199,-.6897,-.0694;3.6617,-1.2066,-1.284;2.9957,.6785,.031;-.695,.2814,.9087;3.8727,-.3825,-2.3774;3.2055,1.52,-1.0518;-3.1659,-1.6634,.0696;-1.6326,.4166,1.9335;-.7224,1.2239,-.1202;3.6397,.9787,-2.2501;-2.5632,1.4427,1.9426;-1.652,2.2456,-.1386;-2.564,2.3516,.8998;-2.8046,-.9497,-1.8358;-.6382,-3.6202,-.132;-1.3768,-3.0847,1.3631;3.9022,-2.1706,1.3286;2.7553,-1.0261,2.009;3.842,-2.2697,-1.3874;2.6491,1.1009,.9646;4.2147,-.7981,-3.3154;3.0243,2.5821,-.958;-3.5876,-1.9314,1.0257;.0086,1.1471,-.9135;-3.2772,1.523,2.7505;-1.6545,2.9572,-.9526;-2.944,-.4569,-2.7848; 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 2784.5046389639 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 5.825e-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 0.213 sec Total time needed 0.538 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:-1.6457,-.7333,3.2259;3.8976,2.0182,-3.6127;-3.72,3.6384,.899;1.7311,-2.853,.8264;-1.9388,-2.0249,-.3124;.3368,-.6406,.9461;-1.691,-1.5674,-1.5422;-3.7562,-.9867,-.8819;-.9364,-2.7337,.4289;3.0047,-1.589,1.1111;.2759,-1.8817,.7433;3.2199,-.6897,-.0694;3.6617,-1.2066,-1.284;2.9957,.6785,.031;-.695,.2814,.9087;3.8727,-.3825,-2.3774;3.2055,1.52,-1.0518;-3.1659,-1.6634,.0696;-1.6326,.4166,1.9335;-.7224,1.2239,-.1202;3.6397,.9787,-2.2501;-2.5632,1.4427,1.9426;-1.652,2.2456,-.1386;-2.564,2.3516,.8998;-2.8046,-.9497,-1.8358;-.6383,-3.6202,-.132;-1.3768,-3.0847,1.3631;3.9022,-2.1706,1.3286;2.7553,-1.0261,2.009;3.8419,-2.2697,-1.3874;2.6491,1.1009,.9646;4.2147,-.7981,-3.3154;3.0243,2.5821,-.958;-3.5876,-1.9314,1.0257;.0086,1.1471,-.9135;-3.2772,1.523,2.7505;-1.6545,2.9572,-.9526;-2.944,-.4569,-2.7848; 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:-1.6457,-.7333,3.2259;3.8976,2.0182,-3.6127;-3.72,3.6384,.899;1.7311,-2.853,.8264;-1.9388,-2.0249,-.3124;.3368,-.6406,.9461;-1.691,-1.5674,-1.5422;-3.7562,-.9867,-.8819;-.9364,-2.7337,.4289;3.0047,-1.589,1.1111;.2759,-1.8817,.7433;3.2199,-.6897,-.0694;3.6617,-1.2066,-1.284;2.9957,.6785,.031;-.695,.2814,.9087;3.8727,-.3825,-2.3774;3.2055,1.52,-1.0518;-3.1659,-1.6634,.0696;-1.6326,.4166,1.9335;-.7224,1.2239,-.1202;3.6397,.9787,-2.2501;-2.5632,1.4427,1.9426;-1.652,2.2456,-.1386;-2.564,2.3516,.8998;-2.8046,-.9497,-1.8358;-.6382,-3.6202,-.132;-1.3768,-3.0847,1.3631;3.9022,-2.1706,1.3286;2.7553,-1.0261,2.009;3.842,-2.2697,-1.3874;2.6491,1.1009,.9646;4.2147,-.7981,-3.3154;3.0243,2.5821,-.958;-3.5876,-1.9314,1.0257;.0086,1.1471,-.9135;-3.2772,1.523,2.7505;-1.6545,2.9572,-.9526;-2.944,-.4569,-2.7848; 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 1490 GEPOL Volume 3128.0509 GEPOL Surface-area 1393.6222 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -2653.52945827 2784.50463896 -5438.03409724 -9185.08169552 3747.04759828 -0.02940797 -5300.76723060 2647.23777233 2.00237670 104.999764564393 104.999764564393 209.999529128787 -168.240324082219 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 -2765.5397 -2765.3648 -2765.2933 -2420.9334 -395.0986 -393.2798 -392.7431 -392.4205 -282.3917 -281.6528 -281.5710 -281.5261 -281.4291 -281.4290 -281.3085 -280.9795 -280.6524 -280.2863 -280.1813 -280.1089 -280.0404 -279.9593 -279.9398 -279.8813 -279.8614 -260.8372 -260.6647 -260.5949 -219.4422 -199.6726 -199.4987 -199.4431 -199.4331 -199.4266 -199.2690 -199.2628 -199.2007 -199.1937 -163.7743 -163.6545 -163.5492 -33.2860 -29.6896 -28.2996 -27.9196 -27.6591 -27.1456 -26.5235 -26.3813 -25.8899 -25.1999 -24.1695 -23.8119 -23.6608 -23.0964 -22.8943 -21.3105 -20.4016 -20.1234 -19.9539 -19.8499 -19.5967 -18.9483 -18.3460 -18.0311 -17.2670 -16.8900 -16.5615 -16.3087 -16.0192 -15.9481 -15.3662 -15.1526 -15.1174 -14.9597 -14.8246 -14.6297 -14.4046 -14.3494 -14.1335 -14.0913 -14.0279 -13.4585 -13.4025 -13.0786 -12.9472 -12.7390 -12.4100 -12.1478 -12.0855 -11.7835 -11.6206 -11.5438 -11.4885 -11.2600 -11.1925 -10.8826 -10.7441 -10.6168 -10.1012 -9.6746 -9.3786 -9.1720 -8.9023 -8.2998 0.9270 1.1492 1.3722 1.5499 1.7248 2.1194 2.5176 2.9239 3.1156 3.3393 3.5075 3.8208 3.9438 4.1263 4.2322 4.3326 4.5382 4.6899 4.7442 5.0132 5.0768 5.1601 5.3524 5.4217 5.5799 5.7099 5.8535 6.0149 6.1006 6.1701 6.2578 6.4656 6.5817 6.8066 6.8568 7.0463 7.2402 7.4592 7.6608 7.7811 7.8492 7.8979 8.0295 8.0489 8.3345 8.5239 8.5688 8.6271 8.6780 8.8080 8.9063 9.0075 9.0971 9.2162 9.3208 9.4642 9.5572 9.6593 9.8171 9.9028 10.1880 10.2406 10.2683 10.2789 10.5363 10.6564 10.7824 10.9164 10.9951 11.1425 11.2247 11.2913 11.4264 11.4840 11.5863 11.6620 11.7342 11.8221 11.9302 12.0483 12.1860 12.2044 12.2747 12.3755 12.5113 12.5976 12.7358 12.8875 12.9248 12.9462 13.0718 13.1293 13.2022 13.2968 13.3922 13.4870 13.7552 13.8137 13.9163 13.9949 14.0269 14.1927 14.2717 14.4204 14.4711 14.5978 14.6618 14.7646 14.8829 15.0046 15.1000 15.1974 15.3428 15.4085 15.6741 15.7344 15.9509 16.1035 16.1814 16.3268 16.4622 16.5966 16.6863 16.8378 16.9825 17.0780 17.1627 17.1860 17.3537 17.4686 17.7616 17.9140 17.9928 18.0186 18.1308 18.3794 18.4659 18.5071 18.6117 18.7210 18.9330 19.0339 19.0751 19.3342 19.5059 19.6090 19.6920 19.8386 19.9677 20.1022 20.2684 20.5164 20.6453 20.8688 21.0131 21.1417 21.2020 21.3202 21.3719 21.5906 21.8345 21.9148 22.0237 22.1571 22.2944 22.3766 22.5318 22.6904 22.8217 22.8911 23.0762 23.1105 23.1975 23.3614 23.5244 23.6250 23.9052 24.1966 24.3460 24.4098 24.5809 24.8875 25.0682 25.2668 25.4035 25.4423 25.8034 25.9573 26.0991 26.2487 26.4912 26.6303 26.7528 27.1084 27.4030 27.7296 27.7645 27.8315 27.9754 28.0087 28.1982 28.4921 28.7294 28.9781 29.0986 29.3412 29.4228 29.5241 29.6923 29.8017 29.9717 30.0481 30.1855 30.3860 30.6465 30.8452 30.8748 30.9472 31.1007 31.2891 31.4948 31.6278 31.8895 32.0441 32.1576 32.4188 32.5345 32.8905 32.9882 33.0147 33.2584 33.5011 33.5296 33.7973 33.9408 34.1549 34.2226 34.4869 34.6524 34.7248 35.0033 35.1587 35.3129 35.8569 35.9783 36.0496 36.1330 36.4962 36.5432 36.5915 36.7898 37.1269 37.3115 37.3727 37.4268 37.6808 37.8274 37.8462 38.1576 38.2530 38.5531 38.6550 38.7256 38.8359 38.8467 39.1751 39.2921 39.5219 39.5999 39.7097 39.9353 40.0627 40.2288 40.3405 40.5088 40.8041 40.9303 41.1498 41.2276 41.4830 41.7820 41.8819 42.0189 42.3718 42.4146 42.5812 42.7568 43.0210 43.2397 43.2798 43.4136 43.6122 43.6505 43.9703 44.0335 44.1513 44.2540 44.4417 44.8926 44.9696 45.1234 45.1708 45.2495 45.5072 45.7117 45.9679 46.2458 46.3947 46.4479 46.5868 46.6812 46.8550 46.9735 47.0449 47.2149 47.3671 47.5350 47.6609 47.9819 48.0900 48.2520 48.3090 48.5384 48.8197 48.8608 49.0308 49.1898 49.2632 49.6327 49.7519 49.8656 49.9766 50.3109 50.4305 50.6525 50.6844 50.8600 51.1007 51.1681 51.2429 51.4250 51.7106 51.8595 51.9132 52.2497 52.3116 52.4526 52.6723 52.7330 52.9105 52.9759 53.0619 53.1009 53.5183 53.5432 53.6299 53.8721 54.0768 54.3625 54.4850 54.7993 55.0322 55.0922 55.2057 55.4132 55.6732 55.9909 56.1431 56.2352 56.4824 56.5617 56.8730 57.0612 57.2666 57.6944 57.8284 58.1178 58.1812 58.3780 58.4439 58.4984 58.7327 58.9784 59.2121 59.2980 59.4965 59.5009 59.6820 59.7867 59.8908 59.9352 60.1203 60.1937 60.3550 60.7013 60.8471 61.1236 61.1781 61.4181 61.6568 62.1238 62.3454 62.7225 62.8931 62.9176 62.9731 63.1571 63.4025 63.6124 63.7429 64.0781 64.3524 64.4167 64.6088 64.9009 65.0362 65.2208 65.2522 65.3518 65.5972 65.6349 65.7718 65.8627 65.9728 66.3037 66.4919 66.5644 66.8227 67.2650 67.3093 67.5104 67.6449 67.7204 67.9433 68.3844 68.4602 68.7299 68.9526 69.3939 69.4527 70.0919 70.3933 70.7519 71.4572 71.7265 72.0295 72.8347 72.8959 73.5098 73.7437 73.9923 74.3328 74.5554 74.8607 75.1551 75.4818 75.7055 76.0258 76.3594 76.4034 76.5915 76.9476 77.2598 77.3645 77.6183 77.7390 77.9362 78.0367 78.3230 78.4703 78.5799 78.7014 79.1139 79.3666 79.4078 79.5947 79.7563 79.8407 80.0484 80.3083 80.5543 80.5908 80.7590 80.9814 81.2473 81.3692 81.5246 81.7419 81.8188 82.0690 82.1678 82.2799 82.4206 82.5558 82.5906 82.9027 82.9544 83.1001 83.3199 83.5627 83.6259 83.8742 83.9406 84.0857 84.2165 84.2942 84.3885 84.5600 84.6820 85.1176 85.3839 85.5587 85.6225 85.6646 85.7755 85.8878 86.2456 86.3830 86.5625 86.7716 87.0082 87.0537 87.3048 87.4340 87.6425 87.7880 87.8635 88.0303 88.2935 88.3642 88.5411 88.6436 88.9797 89.1515 89.2641 89.3652 89.5930 89.7853 89.9745 90.1104 90.2021 90.3194 90.6707 90.7901 90.8921 91.1077 91.4150 91.4428 91.6194 91.7456 91.7949 91.9293 92.0830 92.2824 92.3990 92.5170 92.6382 92.7191 92.8717 93.0534 93.0886 93.2907 93.5532 93.6821 93.8266 94.1428 94.2913 94.3750 94.5421 94.6594 94.9433 94.9851 95.3836 95.4479 95.6902 95.8699 95.9899 96.1624 96.3144 96.5739 96.6963 96.8833 96.9164 97.0332 97.3881 97.5103 97.7370 97.8845 98.2168 98.3368 98.5308 98.6845 98.7507 98.8775 98.9681 99.3040 99.3634 99.7076 99.9150 100.1737 100.1951 100.5561 100.8260 101.0098 101.2095 101.3366 101.6489 101.8943 102.2234 102.4853 102.6176 102.8133 103.0769 103.2464 103.3328 103.4905 103.8414 103.8520 103.9125 104.1867 104.4530 104.7767 104.9199 105.0485 105.2221 105.4207 105.6407 105.7273 106.0717 106.0925 106.4375 106.6245 106.7128 106.8096 107.0006 107.3069 107.4203 107.5560 107.8846 107.9837 108.1638 108.3056 108.5229 108.8653 109.1420 109.3135 109.3699 109.5167 109.6232 109.8263 110.0163 110.1888 110.4946 110.7646 110.9269 110.9931 111.2487 111.6030 111.8837 112.1594 112.2787 112.5831 112.7461 112.8704 113.0485 113.2525 113.8419 113.9497 114.0685 114.4057 114.5408 114.5794 114.9444 115.0579 115.4630 115.8635 116.0944 116.1958 116.5749 116.6265 116.9515 117.2198 117.2725 117.5356 117.8612 117.9094 117.9607 118.1687 118.3558 118.4331 118.5833 118.8419 119.0036 119.2105 119.2600 119.5893 119.7172 119.9514 120.0089 120.3553 120.3968 120.8983 121.1665 121.3753 121.7122 121.8837 122.2014 122.3456 122.7447 122.8757 123.2045 123.3892 123.6302 123.7236 124.3857 124.8750 125.4574 125.9878 126.5468 126.7032 126.8591 127.4881 128.0293 128.2339 128.2888 129.0089 129.2904 129.9779 130.4551 130.6548 130.9395 131.2826 131.4270 131.4284 131.7106 131.9284 132.1523 132.2165 132.5576 132.7093 132.9677 133.1489 133.6462 133.7584 133.8259 133.9566 134.1368 134.3904 134.4346 134.8646 135.2333 135.5860 135.7655 136.4018 136.6431 136.9132 137.0872 137.7085 138.0817 138.4191 138.5753 138.8481 139.2590 139.4729 139.6563 140.1624 140.3383 141.0306 141.3364 141.4531 141.8766 142.0996 142.5771 142.8879 143.3869 143.4006 144.1712 144.2519 144.6391 144.8301 145.5086 145.7226 145.9587 146.8414 146.9787 147.3396 147.5280 147.8695 148.0144 148.1777 148.5979 148.8332 149.2404 149.4323 149.7751 149.9541 150.2429 150.5412 150.8341 151.2880 151.7143 152.2376 152.5507 152.8169 152.9903 153.8143 154.5449 154.8592 155.1314 155.8818 156.1919 156.5467 156.7108 157.0877 157.3122 157.9317 158.1978 158.2977 158.9875 159.3156 159.6955 160.3250 161.1740 161.3309 161.9963 162.8069 163.8543 164.9628 165.9953 167.6555 169.5229 170.9123 171.3881 172.7659 175.5529 176.4687 178.8598 183.0976 187.9694 188.6905 189.8207 192.9501 197.0746 200.8476 221.5596 221.6121 222.8724 222.9061 223.3826 223.5257 223.5471 224.3336 224.7748 227.2194 227.3592 227.8015 229.2277 229.5252 230.5936 247.3523 259.4693 262.0660 294.8273 294.8402 296.0702 297.3581 297.3773 298.6705 312.4542 312.4689 313.5311 548.4804 615.5948 616.2050 623.3552 624.1584 626.3965 632.5176 632.8418 633.9378 635.0885 635.3521 636.0097 638.2061 640.4056 641.1060 649.7008 651.2369 655.5163 711.7577 712.9276 717.4248 879.1557 884.2095 897.5274 901.6295 -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 -0.083785 -0.104645 -0.096276 -0.078049 0.118344 -0.276210 -0.338134 -0.392491 -0.118603 -0.046645 0.179569 0.083995 -0.223639 -0.212502 0.220671 -0.135194 -0.143299 0.069811 -0.071262 -0.254345 0.085098 -0.074692 -0.102280 0.058917 0.060248 0.137312 0.154332 0.155368 0.119488 0.136625 0.135111 0.146600 0.145011 0.170956 0.141871 0.124537 0.145527 0.162660 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 17.0838 17.1046 17.0963 16.0780 6.8817 7.2762 7.3381 7.3925 6.1186 6.0466 5.8204 5.9160 6.2236 6.2125 5.7793 6.1352 6.1433 5.9302 6.0713 6.2543 5.9149 6.0747 6.1023 5.9411 5.9398 0.8627 0.8457 0.8446 0.8805 0.8634 0.8649 0.8534 0.8550 0.8290 0.8581 0.8755 0.8545 0.8373 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 -0.0838 -0.1046 -0.0963 -0.0780 0.1183 -0.2762 -0.3381 -0.3925 -0.1186 -0.0466 0.1796 0.0840 -0.2236 -0.2125 0.2207 -0.1352 -0.1433 0.0698 -0.0713 -0.2543 0.0851 -0.0747 -0.1023 0.0589 0.0602 0.1373 0.1543 0.1554 0.1195 0.1366 0.1351 0.1466 0.1450 0.1710 0.1419 0.1245 0.1455 0.1627 1.2445 1.2014 1.2080 2.3911 3.3470 3.0128 2.8532 3.0203 3.9104 3.8115 3.9400 3.5214 4.0215 3.9436 3.6727 3.9626 3.9293 4.0568 3.9540 3.9742 3.8248 3.9916 3.9636 3.8532 4.0545 1.0141 0.9953 0.9986 1.0315 1.0119 1.0119 1.0033 1.0042 0.9982 1.0115 1.0189 1.0024 0.9961 1.2445 1.2014 1.2080 2.3911 3.3470 3.0128 2.8532 3.0203 3.9104 3.8115 3.9400 3.5214 4.0215 3.9436 3.6727 3.9626 3.9293 4.0568 3.9540 3.9742 3.8248 3.9916 3.9636 3.8532 4.0545 1.0141 0.9953 0.9986 1.0315 1.0119 1.0119 1.0033 1.0042 0.9982 1.0115 1.0189 1.0024 0.9961 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0728 0.9987 0.9962 0.9597 1.2033 1.0456 0.8961 1.3378 1.8005 1.0452 1.6288 1.5851 1.3705 0.9105 0.9860 0.9886 0.9067 0.9651 1.0109 1.3512 1.3100 1.4666 0.9821 1.4319 0.9975 1.2610 1.3033 1.3626 0.9807 1.3653 0.9909 0.9555 1.3835 1.4546 1.0026 1.3858 0.9700 1.3542 0.9822 0.9662 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 -0.025597648 -2653.555055922344 8.42234 -7.38322 1.03913 -12.31484 10.55094 -1.76390 -1.77749 3.02311 1.24562 2.39639 6.09114