Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 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 38 39 Cl Cl Cl S O O N N N C C 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 1 1 1 2 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 440.64619999999974 AuxInfo=1/0/N:21,20,18,16,22,23,27,24,12,13,17,26,25,19,11,10,15,14,28,2,1,3,9,8,7,6,5,4/E:(5,6)(12,13)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,26.1,27.1/rA:40nClClClSO1O1NNN2C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s8;;s7;s10;s5s7s11;s6s8s11;s8;s11;s13;s4s12;s16s18;s13;s17;s17;s9s19;s1s23;s2s22;s25s26;s3s4s9;s12;s12;s16;s18;s20;s21;s21;s21;s22;s23;s24;s27;/rC:4.1247,2.3991,2.4447;4.9748,-2.3907,.1727;-3.3523,-.9243,4.4887;-2.8907,-1.9329,1.7406;-.0935,-1.6652,-.1208;1.1956,2.5343,-1.7583;-1.3993,-.5083,-1.5476;-.6911,1.4791,-2.5309;-3.0622,.5505,2.3143;-1.5536,.4276,-2.5217;.7518,.3736,-.9339;-2.5595,-1.1972,-.9696;-2.5216,.3292,-3.5446;-.2004,-.6673,-.827;.5104,1.5246,-1.677;-.8422,2.5149,-3.3938;2.0113,.2594,-.179;-2.6662,1.4026,-4.3959;-2.748,-.7941,.4596;-1.8492,2.5267,-4.3027;-3.3148,-.9146,-3.8245;2.8121,-.8724,-.3326;2.4254,1.2676,.6908;-2.863,.4601,.9653;3.6203,1.1334,1.3764;3.9945,-.9785,.3767;4.4256,.0148,1.2407;-3.1022,-.6246,2.8298;-2.464,-2.2751,-1.0793;-3.4511,-.9003,-1.5082;-.1113,3.3019,-3.3167;-3.4049,1.343,-5.1849;-1.9592,3.3653,-4.9729;-3.4969,-.9768,-4.896;-4.2897,-.9126,-3.3363;-2.7891,-1.821,-3.5321;2.521,-1.6576,-1.0163;1.8122,2.144,.8456;-2.8051,1.3642,.3759;5.3541,-.0792,1.786; 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 functions 1512 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 230 Dim 1080 ENuc 3167.4214562464 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 8.082e-06 Time for diagonalization 0.409 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.188 sec Total time needed 0.602 sec 17 17 17 16 8 8 7 7 7 6 6 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 1 440.64619999999974 AuxInfo=1/0/N:21,20,18,16,22,23,27,24,12,13,17,26,25,19,11,10,15,14,28,2,1,3,9,8,7,6,5,4/E:(5,6)(12,13)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,26.1,27.1/rA:40nClClClSO1O1NNN2C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s8;;s7;s10;s5s7s11;s6s8s11;s8;s11;s13;s4s12;s16s18;s13;s17;s17;s9s19;s1s23;s2s22;s25s26;s3s4s9;s12;s12;s16;s18;s20;s21;s21;s21;s22;s23;s24;s27;/rC:4.1247,2.3991,2.4447;4.9748,-2.3907,.1727;-3.3523,-.9243,4.4887;-2.8907,-1.9329,1.7406;-.0935,-1.6652,-.1208;1.1956,2.5343,-1.7583;-1.3993,-.5083,-1.5476;-.6911,1.4791,-2.5309;-3.0622,.5505,2.3143;-1.5536,.4276,-2.5217;.7518,.3736,-.9339;-2.5595,-1.1972,-.9696;-2.5216,.3292,-3.5446;-.2004,-.6673,-.827;.5104,1.5246,-1.677;-.8422,2.5149,-3.3938;2.0113,.2594,-.179;-2.6662,1.4027,-4.3959;-2.748,-.7941,.4596;-1.8492,2.5268,-4.3027;-3.3148,-.9146,-3.8245;2.8121,-.8724,-.3326;2.4254,1.2676,.6908;-2.8629,.4601,.9653;3.6203,1.1334,1.3764;3.9945,-.9785,.3767;4.4256,.0148,1.2407;-3.1022,-.6246,2.8298;-2.464,-2.2751,-1.0793;-3.4511,-.9003,-1.5082;-.1113,3.3019,-3.3167;-3.4049,1.343,-5.1849;-1.9592,3.3653,-4.9729;-3.4969,-.9768,-4.896;-4.2897,-.9126,-3.3363;-2.7891,-1.821,-3.5321;2.521,-1.6576,-1.0163;1.8122,2.144,.8456;-2.8051,1.3642,.3759;5.3541,-.0792,1.786; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 440.64619999999974 AuxInfo=1/0/N:21,20,18,16,22,23,27,24,12,13,17,26,25,19,11,10,15,14,28,2,1,3,9,8,7,6,5,4/E:(5,6)(12,13)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,26.1,27.1/rA:40nClClClSO1O1NNN2C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s8;;s7;s10;s5s7s11;s6s8s11;s8;s11;s13;s4s12;s16s18;s13;s17;s17;s9s19;s1s23;s2s22;s25s26;s3s4s9;s12;s12;s16;s18;s20;s21;s21;s21;s22;s23;s24;s27;/rC:4.1247,2.3991,2.4447;4.9748,-2.3907,.1727;-3.3523,-.9243,4.4887;-2.8907,-1.9329,1.7406;-.0935,-1.6652,-.1208;1.1956,2.5343,-1.7583;-1.3993,-.5083,-1.5476;-.6911,1.4791,-2.5309;-3.0622,.5505,2.3143;-1.5536,.4276,-2.5217;.7518,.3736,-.9339;-2.5595,-1.1972,-.9696;-2.5216,.3292,-3.5446;-.2004,-.6673,-.827;.5104,1.5246,-1.677;-.8422,2.5149,-3.3938;2.0113,.2594,-.179;-2.6662,1.4026,-4.3959;-2.748,-.7941,.4596;-1.8492,2.5267,-4.3027;-3.3148,-.9146,-3.8245;2.8121,-.8724,-.3326;2.4254,1.2676,.6908;-2.863,.4601,.9653;3.6203,1.1334,1.3764;3.9945,-.9785,.3767;4.4256,.0148,1.2407;-3.1022,-.6246,2.8298;-2.464,-2.2751,-1.0793;-3.4511,-.9003,-1.5082;-.1113,3.3019,-3.3167;-3.4049,1.343,-5.1849;-1.9592,3.3653,-4.9729;-3.4969,-.9768,-4.896;-4.2897,-.9126,-3.3363;-2.7891,-1.821,-3.5321;2.521,-1.6576,-1.0163;1.8122,2.144,.8456;-2.8051,1.3642,.3759;5.3541,-.0792,1.786; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O N C H 2.3800 2.4900 1.5200 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! ( 0.0s) GEPOL surface points 2172 GEPOL Volume 3087.8607 GEPOL Surface-area 1595.2445 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 2.5s) Overall time for CPCM initialization 2.6s -2824.89240296 3167.42145625 -5992.31385921 -10183.37901303 4191.06515383 -0.06395788 -5642.84168138 2817.94927842 2.00246389 115.000013867460 115.000013867460 230.000027734920 -182.981663743996 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 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.8838 -2765.3532 -2765.3531 -2421.8788 -522.7962 -522.6397 -395.4443 -394.3381 -392.9710 -283.2914 -283.0596 -283.0459 -282.8594 -281.6614 -281.6566 -281.5181 -281.3254 -281.0392 -280.8965 -280.7329 -280.7181 -280.5364 -280.3036 -280.2085 -280.0437 -280.0371 -279.7243 -279.6608 -261.1539 -260.6263 -260.6262 -220.3900 -199.9964 -199.7495 -199.7411 -199.4599 -199.4598 -199.2268 -199.2267 -199.2188 -199.2188 -164.6896 -164.5760 -164.5318 -32.6590 -31.9636 -30.9896 -30.4513 -29.3822 -28.1128 -27.1926 -27.1336 -26.6776 -26.1434 -25.8858 -25.0778 -24.8087 -23.9392 -23.4882 -23.1348 -23.0146 -22.1606 -21.7039 -20.9590 -20.3584 -19.7592 -19.5105 -19.0477 -18.6010 -18.5625 -17.9848 -17.5322 -17.0521 -16.9006 -16.7142 -16.2973 -16.2503 -15.7590 -15.5156 -15.3761 -15.2011 -15.1298 -15.0502 -14.9264 -14.7338 -14.6131 -14.4919 -14.4219 -14.1887 -13.9428 -13.8652 -13.6073 -13.4086 -13.0508 -12.8370 -12.8100 -12.7903 -12.7122 -12.6917 -12.3012 -11.8077 -11.7357 -11.5273 -11.4516 -11.2231 -10.9887 -10.8252 -10.7657 -10.5867 -10.1136 -9.7522 -9.3046 -9.0658 -8.9276 -8.1948 -0.2426 0.7907 1.0429 1.3117 1.3435 1.8416 2.0537 2.5866 2.7215 3.0028 3.2757 3.7604 3.9282 4.0749 4.1830 4.3126 4.4965 4.6484 4.7105 4.9360 5.0258 5.1297 5.2400 5.3618 5.4915 5.5992 5.6600 5.9467 5.9840 6.0466 6.2212 6.2876 6.5203 6.6696 6.7604 7.0098 7.0821 7.3032 7.3293 7.4012 7.4365 7.5706 7.7670 7.7935 8.0096 8.0694 8.1225 8.2265 8.3180 8.5312 8.6299 8.6925 8.7570 8.9137 8.9987 9.1239 9.1843 9.3720 9.4455 9.5660 9.6164 9.6805 9.7586 9.8496 9.9309 10.1152 10.1544 10.2240 10.5436 10.6198 10.6728 10.7656 10.8176 10.8682 11.0664 11.1663 11.1947 11.3370 11.3841 11.4790 11.5391 11.6963 11.7275 11.8778 11.9382 11.9995 12.0921 12.1292 12.2052 12.2826 12.3485 12.4412 12.5881 12.6535 12.8203 12.8892 12.9387 12.9907 13.0593 13.2453 13.3722 13.5018 13.5696 13.8551 13.9558 13.9786 14.0854 14.1319 14.2764 14.4265 14.5350 14.5576 14.6441 14.6461 14.7921 14.8768 14.9514 15.1821 15.2553 15.2904 15.3935 15.5111 15.5752 15.7546 15.8812 15.9916 16.0632 16.2490 16.3873 16.5514 16.6160 16.7270 16.8741 16.9811 17.0731 17.1659 17.2003 17.3712 17.4398 17.5289 17.7193 17.7970 17.9113 18.1069 18.1322 18.3042 18.4173 18.5228 18.6342 18.8094 19.0336 19.0884 19.2602 19.3933 19.4529 19.6387 19.7680 19.9637 20.0068 20.0676 20.1156 20.2793 20.4797 20.5813 20.7890 20.8575 21.0210 21.1201 21.3229 21.4073 21.4951 21.5910 21.6659 21.8925 21.9879 22.0920 22.2649 22.3513 22.4112 22.5360 22.6666 22.7942 22.9908 22.9993 23.1992 23.3999 23.4661 23.5128 23.7323 23.9092 23.9899 24.0330 24.2326 24.4017 24.5834 24.7420 24.9875 25.0546 25.2026 25.3000 25.4974 25.6684 25.8514 26.0132 26.1401 26.2547 26.5320 26.7503 26.9029 27.0509 27.3468 27.5385 27.7344 27.9363 28.0845 28.1507 28.2279 28.3661 28.6057 28.7495 28.9673 29.1224 29.2859 29.4443 29.5030 29.5999 29.8492 29.9869 30.1095 30.1753 30.4540 30.6281 30.6509 30.8392 31.1360 31.1688 31.2135 31.2639 31.4401 31.5645 31.7592 31.8779 32.0908 32.2157 32.2838 32.6624 32.8464 33.0312 33.0794 33.1685 33.1840 33.6991 33.7134 34.1981 34.4124 34.4503 34.7101 34.8292 35.0268 35.1491 35.4372 35.4950 35.7036 35.8632 36.0388 36.4947 36.5165 36.6517 36.7590 37.0461 37.1082 37.4629 37.5892 37.7485 37.9402 38.0447 38.1668 38.3545 38.4696 38.6336 38.7285 38.8726 39.0804 39.1331 39.2302 39.6012 39.6202 39.7719 39.9890 40.0410 40.2112 40.3219 40.3666 40.6824 40.8463 41.0101 41.2043 41.4543 41.6067 41.6715 41.9059 41.9786 42.0759 42.2548 42.5231 42.6497 42.6643 42.9870 43.0835 43.3480 43.4619 43.5750 43.7262 43.8397 43.8812 44.1128 44.3555 44.4276 44.5235 44.5598 44.7890 45.0546 45.1721 45.3405 45.5278 45.6992 45.7876 45.9607 46.3029 46.4057 46.4398 46.5226 46.7158 46.8578 47.1041 47.1617 47.3512 47.5781 47.8062 47.9295 48.0273 48.4193 48.6011 48.6626 48.6998 48.9628 49.0197 49.2431 49.3411 49.3722 49.5502 49.8293 49.8535 49.9693 50.1731 50.2654 50.3510 50.4417 50.6532 50.7100 50.8429 51.0588 51.0946 51.2861 51.3253 51.4429 51.6230 51.9121 51.9919 52.0391 52.1210 52.2083 52.2990 52.3440 52.6496 52.7708 52.9833 53.2531 53.2754 53.5728 53.8308 53.9372 54.0255 54.2254 54.4648 54.6228 55.1459 55.2699 55.3120 55.5296 55.7523 56.0018 56.1267 56.3693 56.4543 56.6593 56.7595 56.9290 57.2741 57.4823 57.7198 57.8447 58.2174 58.3650 58.5070 58.5502 58.7329 58.9108 59.0127 59.0798 59.2367 59.3703 59.3861 59.5477 59.7693 59.8424 60.0324 60.1278 60.2774 60.5467 60.9175 61.0273 61.3743 61.5372 61.7295 62.0908 62.1472 62.2994 62.4891 62.5795 62.7582 62.8682 62.9151 63.0215 63.0922 63.2778 63.4432 63.6228 63.8406 64.0308 64.2710 64.4022 64.6982 64.8260 64.9266 65.1415 65.2187 65.3152 65.3717 65.5717 65.6780 65.8550 66.0132 66.2195 66.3488 66.5197 66.5747 66.8300 67.0114 67.1539 67.3702 67.4935 68.1397 68.2944 68.4459 68.5520 68.9488 69.3476 69.5554 69.9792 70.2176 70.8222 71.0455 71.6462 71.8526 72.0560 72.3373 72.5970 72.7756 72.9709 73.0490 73.5805 73.8112 74.0813 74.3248 74.5229 74.8036 75.0501 75.3487 75.5193 75.7668 75.9469 76.0351 76.2617 76.3684 76.5708 76.8455 77.2896 77.4698 77.5536 77.9312 78.0807 78.3193 78.6030 78.8587 79.0190 79.1561 79.3567 79.7390 79.8497 80.0414 80.2331 80.3766 80.4756 80.6568 80.9701 81.0502 81.3416 81.4778 81.6175 81.6330 81.8989 82.0253 82.1894 82.2940 82.3063 82.4541 82.5485 82.6366 82.8911 83.0171 83.0302 83.2169 83.3940 83.5355 83.8288 83.8559 83.9420 84.1876 84.2979 84.3163 84.5151 84.6856 84.8022 84.8596 85.0511 85.3788 85.4408 85.4991 85.6420 85.7667 85.8537 86.0033 86.1416 86.3690 86.4635 86.6576 86.7445 86.8522 86.9889 87.0853 87.3022 87.3930 87.4810 87.7242 87.8938 88.0593 88.3348 88.4379 88.6343 88.7312 88.9012 89.0162 89.1152 89.3103 89.3481 89.5032 89.5481 90.0028 90.0886 90.2843 90.3789 90.4691 90.6418 90.7408 90.9466 91.0609 91.1321 91.4049 91.6151 91.6581 91.8281 91.9410 92.1868 92.4922 92.5357 92.7939 92.9386 92.9565 93.1335 93.3236 93.4335 93.6295 93.7704 93.8350 94.0666 94.1853 94.3891 94.4584 94.6326 94.6461 94.8731 95.1326 95.2320 95.3955 95.5337 95.5694 95.8582 95.8775 96.1292 96.1665 96.3681 96.5714 96.6064 96.8171 96.8960 96.9720 97.1402 97.2960 97.5823 97.7241 97.9955 98.2067 98.2569 98.3551 98.3887 98.8253 99.0603 99.0984 99.2058 99.4903 99.8791 100.0964 100.2074 100.2664 100.5073 100.6912 100.7710 101.1293 101.3997 101.5199 101.6238 101.6582 101.9099 102.1258 102.3151 102.4308 102.5302 102.6580 102.7843 103.2086 103.2516 103.6137 103.8067 103.8654 103.9848 104.3092 104.5568 104.7342 104.9848 105.1489 105.3656 105.4362 105.7333 105.8469 106.0995 106.4214 106.6531 106.9608 107.0477 107.1842 107.3312 107.5620 107.7235 108.0297 108.4257 108.5563 108.6199 108.8034 108.9461 109.0788 109.4088 109.5558 109.6757 110.1863 110.2258 110.4617 110.6451 110.7564 110.9024 111.1897 111.3494 111.6325 111.7805 112.0833 112.2076 112.4189 112.6828 112.8191 113.0269 113.1468 113.4256 113.4727 113.6285 113.9594 114.1608 114.2439 114.4199 115.0032 115.3136 115.5077 115.7027 115.9173 116.0811 116.3357 116.7493 116.8403 117.0693 117.1266 117.2005 117.3590 117.7054 118.1003 118.3205 118.4023 118.5545 118.8066 118.9568 119.5414 119.6329 120.0796 120.1446 120.4851 120.6866 120.9248 121.0005 121.2733 121.4315 121.7631 121.8709 121.9378 122.3541 122.5015 122.6272 123.1740 123.2353 123.5221 123.7951 124.1963 124.6073 124.7426 125.2281 125.3296 125.4375 125.6150 126.1021 126.3856 126.7988 126.9048 127.2439 127.6678 128.0074 128.4703 128.6619 129.0129 129.3101 129.9908 130.3288 130.5500 130.6325 131.1818 131.3949 132.0964 132.5700 132.8094 132.9717 133.3630 133.6789 133.9591 134.3957 134.5501 134.8605 134.9949 135.2095 135.3453 135.6886 135.8758 136.1591 136.2969 136.5273 137.0248 137.3317 137.4573 137.9604 138.4477 138.6824 138.9820 139.3171 139.5292 139.9272 140.0468 140.3367 141.1725 141.4094 141.4792 142.1439 142.3344 142.6409 142.7503 142.9675 143.4145 143.8552 144.0685 144.1432 144.6477 144.7230 145.0497 145.5011 145.6845 145.7388 146.0787 146.1515 146.2138 146.3498 146.6842 146.9888 147.3446 147.8637 148.0604 148.5971 148.6663 149.1513 149.2626 149.8842 150.1228 150.5840 150.8085 151.4884 151.9116 152.0078 152.1888 152.3202 152.7334 153.1266 153.5572 153.6177 153.7955 153.9467 154.3995 154.6393 155.0070 155.5301 155.8290 156.3426 156.8335 157.1833 157.5917 157.7744 157.9728 158.0617 158.6552 159.5612 160.1005 160.8330 162.2680 162.4091 162.4292 163.1565 163.3709 165.3084 165.7940 167.8353 168.4938 168.7535 169.7760 170.5582 171.2187 171.8205 173.2191 174.4607 176.7515 177.2310 177.6412 179.3422 181.9459 184.7403 185.5507 186.1309 186.5986 187.2291 188.8498 189.3348 190.0962 193.1425 194.3902 196.3132 196.6229 198.5283 201.2946 204.6378 220.9368 221.4730 221.5230 221.6822 222.8937 222.9385 223.1860 223.4526 223.5437 224.7696 227.4590 227.5503 228.1235 228.9299 230.0865 244.7894 258.9418 261.6000 294.3394 294.8540 294.9326 295.7572 297.1705 297.6585 311.1349 312.1034 312.9602 561.1776 613.6012 613.9245 623.1020 626.2224 626.3821 627.8676 628.9833 632.6291 635.0821 635.5745 635.9553 637.9138 638.5754 639.7886 642.4878 646.7378 647.4113 651.7024 653.9456 707.6231 712.4206 714.3490 883.3881 900.0683 909.0949 1200.8982 1202.1984 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 38 39 Cl Cl Cl S O O N N N C C 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 -0.088833 -0.088759 -0.032455 0.089356 -0.542953 -0.542972 -0.051388 0.030639 -0.295247 0.223832 -0.127433 -0.009611 -0.117003 0.280451 0.368645 0.070955 0.025529 -0.026858 -0.014102 -0.181473 -0.251208 -0.203434 -0.204315 -0.087355 0.086769 0.092013 -0.163795 0.073219 0.124171 0.164212 0.172956 0.151616 0.170518 0.114702 0.118153 0.124687 0.130988 0.130959 0.156983 0.127838 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 Cl Cl Cl S O O N N N C C 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 17.0888 17.0888 17.0325 15.9106 8.5430 8.5430 7.0514 6.9694 7.2952 5.7762 6.1274 6.0096 6.1170 5.7195 5.6314 5.9290 5.9745 6.0269 6.0141 6.1815 6.2512 6.2034 6.2043 6.0874 5.9132 5.9080 6.1638 5.9268 0.8758 0.8358 0.8270 0.8484 0.8295 0.8853 0.8818 0.8753 0.8690 0.8690 0.8430 0.8722 17.0000 17.0000 17.0000 16.0000 8.0000 8.0000 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 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 -0.0888 -0.0888 -0.0325 0.0894 -0.5430 -0.5430 -0.0514 0.0306 -0.2952 0.2238 -0.1274 -0.0096 -0.1170 0.2805 0.3686 0.0710 0.0255 -0.0269 -0.0141 -0.1815 -0.2512 -0.2034 -0.2043 -0.0874 0.0868 0.0920 -0.1638 0.0732 0.1242 0.1642 0.1730 0.1516 0.1705 0.1147 0.1182 0.1247 0.1310 0.1310 0.1570 0.1278 1.2159 1.2162 1.2743 2.7807 1.9806 1.9831 3.2053 3.4701 3.0407 3.9825 3.3846 3.7814 3.8021 4.2322 4.1160 3.8387 3.6248 3.8759 3.7423 3.9533 3.9140 4.0233 4.0268 4.0710 3.8934 3.8866 4.0454 4.2531 1.0072 0.9798 1.0240 0.9947 0.9899 0.9993 0.9929 0.9951 1.0286 1.0301 1.0093 1.0176 1.2159 1.2162 1.2743 2.7807 1.9806 1.9831 3.2053 3.4701 3.0407 3.9825 3.3846 3.7814 3.8021 4.2322 4.1160 3.8387 3.6248 3.8759 3.7423 3.9533 3.9140 4.0233 4.0268 4.0710 3.8934 3.8866 4.0454 4.2531 1.0072 0.9798 1.0240 0.9947 0.9899 0.9993 0.9929 0.9951 1.0286 1.0301 1.0093 1.0176 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0075 1.0094 1.1688 1.2147 0.1021 1.3200 1.8674 1.8118 1.2497 0.8606 1.0358 1.2939 0.8905 1.1991 1.2807 1.6754 1.2799 1.2303 1.3554 0.8795 0.8514 1.0149 0.9775 1.4569 0.9531 1.5432 0.9343 1.3583 1.3576 1.3086 0.9767 1.6516 0.9786 0.9773 0.9826 0.9962 1.4364 0.9712 1.4338 0.9699 0.9651 1.3882 1.3843 0.9693 0 24 1 25 2 27 3 18 3 23 3 27 4 13 5 14 6 9 6 11 6 13 7 9 7 14 7 15 8 23 8 27 9 12 10 13 10 14 10 16 11 18 11 28 11 29 12 17 12 20 15 19 15 30 16 21 16 22 17 19 17 31 18 23 19 32 20 33 20 34 20 35 21 25 21 36 22 24 22 37 23 38 24 26 25 26 26 39 -0.023187368 -2824.915590330424 -21.74984 16.78106 -4.96878 3.73541 -3.57842 0.15699 -33.84988 28.44914 -5.40075 7.34040 18.65782