Orca 4.2.1 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 40 41 42 Cl S O O O O O O O N N N N N N 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 H H 1 2 3 3 3 3 3 3 3 4 4 4 4 4 4 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 6 6 6 419.6930999999998 AuxInfo=1/0/N:19,27,28,25,26,23,24,17,18,16,20,22,21,1,14,15,13,12,11,10,6,7,3,4,8,9,5,2/E:(2,3)(6,7)(15,16)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.2,21.1,22.1,23.1,24.1/rA:43ClSO1O1OO1O1OONNN2NN2N2C3C3C3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;;s2;s10;;;;s2s10;s16;s1s12s17;s10;s5s6s17;s7s11s13;s13s14s15;s8s14;s9s15;s5;s23s24;s8;s9;s11;s19;s19;s19;s13;s25;s25;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1541 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 224 Dim 1100 ENuc 3269.1442703504 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 2.451e-05 Time for diagonalization 0.517 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.285 sec Total time needed 0.805 sec 17 16 8 8 8 8 8 8 8 7 7 7 7 7 7 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 1 1 419.6930999999998 AuxInfo=1/0/N:19,27,28,25,26,23,24,17,18,16,20,22,21,1,14,15,13,12,11,10,6,7,3,4,8,9,5,2/E:(2,3)(6,7)(15,16)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.2,21.1,22.1,23.1,24.1/rA:43ClSO1O1OO1O1OONNN2NN2N2C3C3C3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;;s2;s10;;;;s2s10;s16;s1s12s17;s10;s5s6s17;s7s11s13;s13s14s15;s8s14;s9s15;s5;s23s24;s8;s9;s11;s19;s19;s19;s13;s25;s25;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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" 419.6930999999998 AuxInfo=1/0/N:19,27,28,25,26,23,24,17,18,16,20,22,21,1,14,15,13,12,11,10,6,7,3,4,8,9,5,2/E:(2,3)(6,7)(15,16)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.2,21.1,22.1,23.1,24.1/rA:43ClSO1O1OO1O1OONNN2NN2N2C3C3C3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;;s2;s10;;;;s2s10;s16;s1s12s17;s10;s5s6s17;s7s11s13;s13s14s15;s8s14;s9s15;s5;s23s24;s8;s9;s11;s19;s19;s19;s13;s25;s25;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.3s) GEPOL surface points 1701 GEPOL Volume 2740.2738 GEPOL Surface-area 1349.7821 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.6s -2218.08276926 3269.14427035 -5487.22703961 -9549.48806694 4062.26102733 -0.03986893 -4429.31355547 2211.23078622 2.00309872 112.000152741602 112.000152741602 224.000305483204 -164.126979965319 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 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.7623 -2427.1252 -524.9963 -524.8383 -524.7773 -524.0569 -524.0380 -523.3544 -523.3099 -395.8722 -394.0733 -394.0287 -393.8932 -392.7983 -392.6185 -284.3171 -283.8222 -283.3437 -282.9654 -282.9033 -282.5008 -282.2826 -280.9277 -280.9272 -280.9079 -280.8347 -280.6564 -279.7436 -261.0614 -224.7053 -199.9089 -199.6621 -199.6484 -169.0646 -169.0145 -168.9770 -34.6410 -33.9792 -33.3670 -33.3571 -33.1849 -32.9700 -31.4732 -31.3594 -31.1629 -29.3541 -28.6860 -28.1348 -27.8079 -26.3287 -25.9902 -25.1171 -23.9005 -23.4301 -22.9171 -22.4225 -22.2178 -21.8522 -21.0206 -20.6217 -20.1045 -19.1820 -18.9827 -18.8590 -18.4485 -18.1228 -17.8306 -17.3611 -17.1664 -17.0571 -16.7789 -16.6832 -16.4457 -16.3517 -16.3207 -16.0122 -15.9363 -15.8530 -15.8067 -15.6771 -15.3287 -15.1825 -14.6699 -14.6486 -14.4331 -14.3451 -14.0190 -13.8004 -13.7214 -13.3236 -12.9682 -12.8394 -12.7784 -12.7616 -12.6439 -12.5623 -12.4882 -12.4361 -12.1593 -11.9257 -11.7153 -11.4739 -11.3957 -11.2307 -11.0653 -10.8280 -10.7454 -10.4653 -10.3599 -10.2399 -9.7239 -8.9554 0.2330 1.0336 1.6066 1.7510 2.7288 2.8764 3.1909 3.6802 3.7764 3.8764 3.9453 4.0899 4.2575 4.4031 4.4750 4.4898 4.7958 4.8244 4.9478 5.1280 5.1492 5.3047 5.4252 5.5151 5.5442 5.5716 5.7280 5.8196 5.9263 5.9354 6.0816 6.2262 6.3127 6.5354 6.8293 6.9662 6.9943 7.2857 7.3569 7.4885 7.6799 7.7465 7.9049 7.9662 8.0914 8.1367 8.2198 8.3339 8.5804 8.6646 8.8251 8.8812 8.9208 9.0251 9.1466 9.2964 9.4210 9.6697 9.7477 9.8959 9.9677 10.1355 10.2756 10.3382 10.4628 10.5948 10.6209 10.7036 10.9073 11.0306 11.1805 11.2144 11.4204 11.4925 11.5599 11.6225 11.7952 11.9653 11.9844 12.0917 12.1738 12.2640 12.3304 12.3935 12.5576 12.7210 12.7450 12.8901 12.9991 13.1436 13.1472 13.3583 13.3863 13.4443 13.5628 13.6623 13.9177 14.0049 14.1283 14.1442 14.2069 14.2384 14.4113 14.5251 14.5395 14.6964 14.7765 14.8982 14.9714 15.0610 15.1644 15.2537 15.3144 15.4871 15.5788 15.7400 15.8136 15.8894 16.0222 16.1751 16.2320 16.3283 16.4409 16.5731 16.5986 16.7727 17.0029 17.1057 17.2701 17.6128 17.6985 17.8325 17.9077 18.0856 18.2033 18.3276 18.5653 18.6124 18.8117 18.9157 18.9685 19.0573 19.2115 19.3594 19.4667 19.5772 19.7857 19.8677 19.9761 20.0331 20.1291 20.1854 20.2785 20.5871 20.6535 20.8443 20.9207 21.0763 21.2101 21.2835 21.4234 21.6271 21.6769 21.7462 21.9811 22.0535 22.1320 22.2440 22.5767 22.6904 22.7369 23.0001 23.1482 23.3589 23.3945 23.6331 23.7553 23.8639 23.9368 24.1049 24.3099 24.3270 24.4462 24.7201 24.8587 25.0473 25.1596 25.2834 25.5048 25.6285 25.8260 25.9569 26.1328 26.3928 26.4757 26.6473 26.7783 26.9514 27.0622 27.2254 27.3845 27.6414 27.7121 27.7930 27.9605 28.0621 28.1037 28.4145 28.5096 28.5711 28.6093 29.0420 29.1083 29.2901 29.3367 29.4880 29.5535 29.7807 29.9281 30.0031 30.2836 30.5519 30.6355 30.7724 30.9211 31.0718 31.4783 31.6846 31.7538 31.8589 31.9354 32.0506 32.1586 32.3601 32.5097 32.7090 32.8313 32.9923 33.0205 33.2356 33.3944 33.5031 33.5164 33.6586 33.9191 34.0895 34.5472 34.6845 34.7090 34.8577 35.1106 35.3370 35.5259 35.7177 36.0578 36.2224 36.4331 36.6916 36.7792 36.9210 37.2035 37.3882 37.5482 37.8105 37.9625 38.1727 38.4653 38.5482 38.7509 38.7600 38.9881 39.0912 39.2264 39.3907 39.7420 39.8836 40.0767 40.1409 40.3339 40.3957 40.6967 40.8896 41.0776 41.2262 41.3290 41.4410 41.5212 41.8462 41.8859 41.9989 42.1353 42.1816 42.3144 42.5139 42.6823 42.7061 42.7439 42.8664 43.1612 43.2591 43.3943 43.4395 43.8094 43.9362 44.1061 44.2075 44.2690 44.3405 44.5493 44.6391 44.8095 45.0306 45.1411 45.2423 45.4318 45.5205 45.8072 45.9225 46.1704 46.2634 46.5541 46.6484 46.7138 47.0871 47.2262 47.2874 47.5990 47.7141 47.8527 48.2014 48.2779 48.3887 48.6064 48.6727 48.8457 49.3187 49.6187 49.7634 49.7940 49.9571 50.2077 50.2737 50.6556 50.7499 50.9792 51.1848 51.3203 51.6532 51.8181 51.9437 52.1274 52.1690 52.3813 52.6665 52.6882 53.0463 53.2622 53.3464 53.3865 53.5151 53.5434 53.6873 53.9859 54.0880 54.4645 54.6056 55.0193 55.0797 55.3039 55.5609 55.6395 56.1617 56.2563 56.4492 56.6896 56.7185 57.0861 57.1612 57.3498 57.6022 57.6676 57.9218 58.0082 58.1598 58.4401 58.8777 59.0987 59.1976 59.3427 59.6727 59.8103 60.1562 60.2165 60.5638 60.9434 61.0824 61.4253 61.5150 61.8108 61.9992 62.1173 62.2591 62.7392 62.9068 62.9346 63.3289 63.4754 63.6790 63.9428 64.0926 64.2712 64.3129 64.6187 64.6817 65.1241 65.3431 65.4411 65.7643 65.9684 66.1514 66.4606 66.5156 66.7950 66.8713 67.1881 67.5454 67.6264 67.7553 67.9692 68.0791 68.3810 68.4260 68.7338 68.9386 69.0052 69.1894 69.4885 69.6991 70.1159 70.2317 70.5301 70.5874 70.7815 71.2967 71.5902 71.7218 71.8362 72.2983 72.4507 72.6162 72.6482 72.7424 72.9710 73.4455 73.8944 74.0592 74.0999 74.4795 75.0260 75.3899 75.5243 76.1263 76.1580 76.2498 76.4657 76.4988 76.7811 77.2277 77.4392 77.6318 77.7925 77.9030 78.2410 78.3257 78.6310 78.8253 78.8291 78.8444 78.8808 78.9863 79.1056 79.3306 79.5473 79.6239 79.7573 79.8826 80.0813 80.1328 80.3518 80.3969 80.6744 80.9753 81.0444 81.1706 81.2707 81.5618 81.6031 81.9814 82.0553 82.2187 82.2590 82.4021 82.6409 82.7778 82.8606 82.9876 83.1239 83.2388 83.4294 83.6035 83.7279 83.7856 83.8947 84.0704 84.1141 84.4142 84.4276 84.4633 84.6885 85.0242 85.0466 85.2521 85.4180 85.7661 86.0187 86.1056 86.2273 86.2623 86.3227 86.6720 86.7841 86.9296 87.0207 87.1800 87.2903 87.3920 87.5470 87.5882 87.7955 87.9648 88.0863 88.2545 88.2888 88.3559 88.5238 88.6966 88.8694 89.1028 89.3818 89.6477 89.9149 90.1009 90.2849 90.3952 90.7292 90.8256 91.2716 91.5691 91.6223 91.7886 91.9923 92.1369 92.3383 92.3774 92.4240 92.5694 92.6949 92.7984 92.8697 92.9520 93.1710 93.2634 93.3034 93.4195 93.6974 93.7703 93.8560 93.9484 94.1548 94.3764 94.5538 94.7202 94.9554 95.1432 95.3236 95.4751 95.5647 95.6931 95.8250 95.8579 96.0578 96.3445 96.5670 96.7106 96.8687 96.9656 97.0859 97.1170 97.5016 97.5659 97.6193 97.8178 97.8577 97.9332 97.9486 98.1703 98.4687 98.5074 98.7796 98.9444 99.3406 99.5662 99.7857 100.0171 100.1502 100.4278 100.8217 101.2290 101.4359 101.7426 101.8193 102.1373 102.6266 102.7892 102.8989 102.9729 102.9988 103.2338 103.6556 103.7884 103.9883 104.1655 104.2750 104.3839 104.7218 104.7518 104.8849 105.1273 105.5309 105.7230 105.9919 106.0768 106.5991 106.6854 106.7556 106.9273 106.9622 107.0766 107.4512 107.6479 107.6913 108.3913 108.5011 108.9307 109.1283 109.4288 109.5738 109.6057 109.9074 110.1032 110.2725 110.4709 110.5596 110.9551 111.2976 111.3523 111.5623 111.8101 112.0457 112.1501 112.2295 112.4653 112.6820 112.9285 112.9947 113.4456 113.6975 113.9001 114.0210 114.0796 114.2570 114.2946 114.3624 114.4699 114.8036 115.0519 115.1282 115.2489 115.3308 115.6773 115.7876 116.1624 116.3340 116.4818 116.5559 116.8363 117.3121 117.5233 117.7560 118.0363 118.3233 118.3414 118.4319 118.7640 119.1532 119.4605 119.6376 119.9956 120.0477 120.2777 120.5932 121.0508 121.3268 121.8499 121.9773 122.5390 122.9056 123.3938 123.5840 123.8528 124.0571 124.4275 124.5964 124.7464 125.1492 125.5300 125.6340 125.8552 126.3182 126.4584 126.7258 126.8797 127.0530 127.5467 127.8754 128.4737 128.7554 128.9646 128.9918 129.4291 129.5764 130.1275 130.2656 130.5949 130.7579 130.8351 131.4400 131.7111 132.5799 132.6298 132.7993 133.1018 133.3927 133.6534 133.7296 133.7606 134.4553 135.1339 135.4011 135.6059 135.7128 135.7891 136.5380 136.7092 137.0067 137.4136 137.6262 137.9088 138.1311 138.5988 138.7926 139.0999 139.4134 139.4578 139.8269 139.9654 140.0836 140.1177 140.3246 140.6110 140.7983 141.1690 141.3187 141.5064 141.5474 141.5939 141.8117 141.8283 142.0908 142.1791 142.2274 142.3869 142.5595 142.6021 142.7760 142.9111 143.2139 143.4845 143.5903 143.6381 143.8112 143.8499 143.9612 144.0948 144.2453 144.3772 144.6625 144.7218 144.7413 145.0407 145.5099 145.8462 146.0655 146.1630 146.3220 146.3502 146.4579 146.6721 146.9186 147.0288 147.4102 147.4990 147.5490 147.7196 147.8189 148.1055 148.3858 148.5672 148.9230 149.0033 149.2876 149.4140 149.6908 150.0220 150.2375 150.5553 150.7202 151.0143 151.5406 151.7955 152.2245 152.4603 152.5421 152.6188 152.8995 153.1967 153.5553 153.7031 153.8241 154.2008 154.2310 154.7703 154.8832 154.9655 155.0186 155.1570 155.1828 155.4287 155.7436 156.0594 156.1252 156.6462 157.0285 157.5297 158.0136 158.1622 158.5981 158.8500 159.1746 160.3891 160.5623 160.7430 160.9217 161.0150 162.3419 163.4135 163.5835 163.9826 164.4644 164.7311 165.4009 166.5089 166.9770 167.3138 168.0507 168.2138 168.3594 168.4185 170.4380 170.6946 171.4571 172.0620 172.3930 172.5077 173.0100 173.4831 174.5039 175.1753 176.1626 176.2966 176.5977 176.8611 177.2873 177.6450 178.2568 179.1073 179.2105 180.2181 181.7646 182.3961 183.3623 184.6241 184.7992 185.0570 185.5385 185.5629 185.8214 186.3581 186.5495 187.2214 187.5963 188.1435 188.4234 188.4669 188.8448 189.9591 190.9532 191.0022 191.4508 191.6175 191.9052 192.9860 193.1699 195.3117 195.9449 196.1162 196.5727 196.8844 200.4280 200.9003 201.0492 201.2074 205.0877 205.7260 206.0104 206.2281 207.1050 214.1321 216.3096 221.3701 222.9301 223.4428 226.6507 229.3760 259.9136 264.3814 276.2536 294.5996 297.0135 312.3115 618.2027 621.3529 630.0571 632.2176 635.0759 638.8170 641.4058 641.8338 643.9523 645.5539 645.8136 646.2673 647.5062 648.5636 714.1746 880.9537 887.8145 892.1864 894.8204 899.2893 906.3697 1192.4206 1198.7922 1199.5532 1201.3467 1207.1812 1207.8938 1209.5799 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 40 41 42 Cl S O O O O O O O N N N N N N 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 H H -0.022371 0.888874 -0.492523 -0.490565 -0.269401 -0.464375 -0.478451 -0.300354 -0.297412 0.189938 -0.195448 -0.284639 -0.130313 -0.423325 -0.417077 -0.077761 -0.104675 0.079222 -0.149460 0.502289 0.377096 0.365029 0.420978 0.422889 -0.126970 -0.326381 -0.115074 -0.126615 0.224970 0.127200 0.137611 0.118065 0.194015 0.121415 0.128221 0.119293 0.146764 0.133082 0.113959 0.115121 0.117286 0.109137 0.140735 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 Cl S O O O O O O O N N N N N N 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 H H 17.0224 15.1111 8.4925 8.4906 8.2694 8.4644 8.4785 8.3004 8.2974 6.8101 7.1954 7.2846 7.1303 7.4233 7.4171 6.0778 6.1047 5.9208 6.1495 5.4977 5.6229 5.6350 5.5790 5.5771 6.1270 6.3264 6.1151 6.1266 0.7750 0.8728 0.8624 0.8819 0.8060 0.8786 0.8718 0.8807 0.8532 0.8669 0.8860 0.8849 0.8827 0.8909 0.8593 17.0000 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 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 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 1.0000 1.0000 -0.0224 0.8889 -0.4925 -0.4906 -0.2694 -0.4644 -0.4785 -0.3004 -0.2974 0.1899 -0.1954 -0.2846 -0.1303 -0.4233 -0.4171 -0.0778 -0.1047 0.0792 -0.1495 0.5023 0.3771 0.3650 0.4210 0.4229 -0.1270 -0.3264 -0.1151 -0.1266 0.2250 0.1272 0.1376 0.1181 0.1940 0.1214 0.1282 0.1193 0.1468 0.1331 0.1140 0.1151 0.1173 0.1091 0.1407 1.2921 5.8741 2.0061 2.0054 2.1556 2.0221 2.0309 2.1212 2.1303 3.3912 3.0956 2.8690 3.1923 2.9713 2.9708 4.0432 3.7248 4.2887 3.8415 4.0932 4.3903 4.2511 4.0166 3.9840 3.8662 3.9391 3.8453 3.8390 1.0551 1.0024 0.9904 1.0080 1.0156 0.9929 0.9961 0.9923 1.0160 0.9933 0.9957 0.9949 0.9910 1.0001 0.9953 1.2921 5.8741 2.0061 2.0054 2.1556 2.0221 2.0309 2.1212 2.1303 3.3912 3.0956 2.8690 3.1923 2.9713 2.9708 4.0432 3.7248 4.2887 3.8415 4.0932 4.3903 4.2511 4.0166 3.9840 3.8662 3.9391 3.8453 3.8390 1.0551 1.0024 0.9904 1.0080 1.0156 0.9929 0.9961 0.9923 1.0160 0.9933 0.9957 0.9949 0.9910 1.0001 0.9953 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.2481 1.8648 1.8749 1.0296 0.9047 1.2525 0.8670 1.8162 1.9203 1.1890 0.8660 1.1955 0.8653 1.0751 1.3496 0.8784 1.1420 0.8722 0.1419 1.5897 1.1745 1.1022 0.9304 1.5124 1.3329 1.4403 1.2923 0.1098 1.4046 1.2938 0.9911 0.9698 0.9667 0.9726 1.3776 1.3944 0.9795 0.9797 0.9808 0.9770 0.9809 0.9781 0.9785 0.9780 0.9733 0.9826 0 17 1 2 1 3 1 10 1 15 4 19 4 24 5 19 6 20 7 22 7 26 8 23 8 27 9 11 9 15 9 18 10 20 10 28 11 15 11 17 12 20 12 21 12 32 13 21 13 22 14 21 14 23 14 28 15 16 16 17 16 19 18 29 18 30 18 31 22 25 23 25 24 33 24 34 24 35 25 36 26 37 26 38 26 39 27 40 27 41 27 42 -0.025207624 -2218.107976881249 -21.19884 19.43731 -1.76153 1.01734 0.50441 1.52176 2.88495 -1.54376 1.34119 2.68655 6.82866