Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 43 44 45 46 47 48 Cl 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 H H H H H H H H H H H H 1 2 2 3 3 3 4 4 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 5 5 5 5 5 5 5 5 5 5 5 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/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 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 192 Dim 1122 ENuc 2424.6939510437 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 7.446e-06 Time for diagonalization 0.394 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.257 sec Total time needed 0.655 sec 17 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 1 1 1 1 1 1 1 1 1 1 1 1 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/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" 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 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! ( 0.8s) GEPOL surface points 2285 GEPOL Volume 2731.3357 GEPOL Surface-area 1318.0625 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 1.3s -1513.51118121 2424.69395104 -3938.20513226 -6886.27306094 2948.06792868 -0.03733966 -3021.67792277 1508.16674155 2.00354367 96.000198713376 96.000198713376 192.000397426752 -124.309192973149 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 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.2603 -523.8703 -523.1025 -394.3322 -393.8096 -392.2598 -283.9422 -282.4739 -281.3605 -281.3336 -281.2717 -280.9213 -280.5472 -280.0928 -279.9691 -279.9245 -279.9175 -279.7736 -279.7705 -279.4909 -279.4473 -279.4390 -279.3977 -279.2803 -279.1972 -260.5614 -199.3930 -199.1672 -199.1606 -33.0039 -32.4451 -31.1603 -29.0022 -27.5939 -27.3963 -26.2460 -25.7977 -24.8316 -23.9723 -23.7455 -23.7372 -22.8834 -22.1573 -21.9413 -21.7478 -21.2787 -20.1521 -19.9007 -19.6981 -19.4747 -18.8346 -18.4951 -18.2872 -17.3988 -16.6830 -16.6232 -16.2936 -15.8869 -15.7147 -15.5374 -15.4072 -15.2467 -15.1023 -15.0170 -14.9077 -14.5813 -14.3739 -14.2369 -14.1629 -13.9459 -13.8774 -13.7415 -13.6154 -13.4924 -13.3165 -13.2337 -12.9932 -12.8891 -12.7545 -12.3556 -12.2271 -12.1544 -12.0169 -11.7044 -11.5226 -11.4287 -11.2178 -11.1566 -11.0628 -10.5814 -10.2940 -10.0916 -9.6583 -9.5216 -8.9990 -8.8028 1.4843 1.5717 1.8482 2.6160 3.0379 3.1699 3.4423 3.6605 3.6693 3.9176 4.1064 4.3719 4.5050 4.5458 4.6457 4.6579 4.7654 4.9199 5.0762 5.2714 5.2838 5.3845 5.4517 5.6560 5.7113 5.8613 5.9081 5.9697 6.0384 6.0582 6.2730 6.3682 6.4673 6.5365 6.6486 6.7625 7.0036 7.0493 7.1018 7.2380 7.4204 7.4454 7.5285 7.7962 7.8907 8.0676 8.1642 8.2603 8.3490 8.4515 8.6289 8.7402 8.7892 8.9392 8.9993 9.1148 9.1816 9.2673 9.3021 9.4652 9.6476 9.7416 9.8747 9.9929 10.0950 10.2522 10.4225 10.4607 10.5838 10.6329 10.8519 10.9410 10.9797 11.0911 11.1913 11.3546 11.4505 11.5291 11.6205 11.6770 11.9361 12.0439 12.1422 12.2313 12.2803 12.3407 12.5975 12.7320 12.7872 12.8093 12.8246 12.9586 13.0267 13.1483 13.3253 13.3946 13.4594 13.5121 13.6136 13.7154 13.8124 13.9311 13.9642 13.9993 14.1241 14.2134 14.2825 14.3385 14.4525 14.4977 14.6948 14.8019 14.9053 14.9744 15.1116 15.1320 15.3287 15.3387 15.3812 15.4949 15.6205 15.6733 15.7993 15.9435 15.9794 16.1046 16.2891 16.4691 16.6078 16.6928 16.7627 16.8763 16.9079 17.0077 17.0965 17.1285 17.1467 17.3797 17.4254 17.5645 17.6674 17.7396 17.8671 17.9840 18.0645 18.3093 18.5484 18.6652 18.7392 18.8874 19.0430 19.1308 19.4272 19.5176 19.6897 19.7772 19.9166 20.1875 20.2446 20.5509 20.7143 20.7928 20.9780 21.1020 21.2145 21.2883 21.4045 21.6159 21.7501 21.8294 21.9505 22.1185 22.3304 22.3505 22.6687 22.7897 22.8793 23.0837 23.1285 23.3616 23.5237 23.6915 23.8271 23.8938 24.1884 24.2841 24.3325 24.4412 24.5521 24.6881 24.9861 25.1014 25.3354 25.4293 25.7057 25.8260 26.0052 26.0407 26.1817 26.3363 26.6579 26.6956 26.8146 26.9758 27.1313 27.4126 27.5933 27.9488 27.9791 28.1208 28.3339 28.4912 28.5726 28.6972 28.7366 28.9228 28.9469 29.1667 29.2830 29.5333 29.6684 29.7389 29.9008 30.0879 30.2289 30.4016 30.5884 30.6125 30.6460 30.8121 30.9651 31.2400 31.3208 31.3854 31.5941 31.7211 31.8665 31.9256 32.1031 32.2288 32.2897 32.4082 32.5937 32.8076 32.9039 32.9802 33.1823 33.3493 33.4767 33.6002 33.6306 33.9602 34.1874 34.2267 34.3178 34.4476 34.6094 34.7540 34.9547 34.9898 35.1686 35.4587 35.5267 35.6845 35.9311 36.0649 36.2126 36.3243 36.5899 36.7630 36.9473 37.1708 37.2141 37.3023 37.3479 37.4016 37.7089 37.8983 38.0200 38.1029 38.2759 38.3052 38.4545 38.6282 38.7622 38.8339 38.9051 39.1440 39.2571 39.3836 39.4897 39.6538 39.7143 39.8418 40.0756 40.2892 40.3780 40.5728 40.6749 40.7769 41.0669 41.2817 41.3087 41.4693 41.6112 41.7115 41.9292 41.9649 42.0522 42.2245 42.3154 42.3387 42.5514 42.6761 42.9419 43.1219 43.3754 43.4782 43.5422 43.5793 43.7985 43.8750 44.0296 44.0905 44.1414 44.1829 44.3744 44.5143 44.6168 44.8786 44.9757 45.1143 45.1316 45.2572 45.3660 45.6348 45.7437 45.9244 46.0268 46.2130 46.4504 46.5661 46.7167 46.8774 47.0156 47.2335 47.2791 47.5279 47.5403 47.8108 47.9115 48.1406 48.2889 48.3959 48.4574 48.5606 48.7657 48.8790 48.9605 49.1113 49.3223 49.3837 49.7104 49.7832 50.2016 50.2473 50.5319 50.6645 50.8178 51.0176 51.1378 51.1800 51.3436 51.6876 51.7638 51.9021 52.0813 52.3006 52.5304 52.5853 52.7761 52.8266 53.1405 53.3075 53.5062 53.9558 54.0634 54.2521 54.3712 54.7939 55.1616 55.2786 55.5171 55.8219 56.1496 56.5339 56.5662 57.0650 57.1697 57.3877 57.5242 57.6452 57.9083 58.1448 58.2782 58.4466 58.6675 58.8595 59.0375 59.3522 59.4986 59.6632 59.7969 59.8605 59.9650 60.3757 60.6256 60.8179 61.2239 61.3249 61.5928 61.8807 62.1314 62.4769 62.7643 62.8960 62.9558 63.0357 63.2161 63.7039 63.8083 63.9814 64.1490 64.3900 64.4762 64.5578 64.9813 65.1221 65.3533 65.4458 65.6999 65.8367 66.2902 66.3724 66.7235 66.9224 66.9915 67.0982 67.3965 67.6281 67.8013 67.9638 68.2288 68.5095 68.8048 69.0323 69.4071 70.1837 70.5050 70.7340 71.0371 71.1651 71.6330 71.7445 71.9464 72.2472 72.3105 72.7828 73.2076 73.4325 73.6966 73.9007 74.2409 74.4176 74.5077 74.6942 74.8044 75.1303 75.2306 75.4534 75.8634 76.0064 76.0856 76.5162 76.7104 76.7774 76.8716 77.1156 77.2194 77.5119 77.5720 77.9037 78.0484 78.1252 78.2250 78.3295 78.6616 78.7140 78.9808 78.9983 79.1793 79.2354 79.3785 79.4221 79.6522 79.6767 79.8510 79.9427 80.1093 80.1787 80.4678 80.6161 80.8101 80.9055 81.1884 81.3662 81.4216 81.6221 81.6774 81.8832 82.0214 82.1914 82.3238 82.4474 82.5278 82.6299 82.8441 83.0739 83.1048 83.2958 83.3784 83.5655 83.6285 83.9052 84.1038 84.2507 84.3211 84.4620 84.4710 84.7102 84.9246 84.9616 85.0156 85.2927 85.3434 85.5143 85.6589 85.6746 85.7749 86.0573 86.2612 86.4320 86.6825 86.8356 87.0055 87.1679 87.2628 87.3444 87.5304 87.6865 87.7668 87.9089 88.1365 88.2169 88.3324 88.5207 88.6175 88.8272 89.0802 89.2125 89.3006 89.4425 89.4834 89.5830 89.8262 89.9783 90.0944 90.1831 90.2505 90.4027 90.5736 90.6677 90.7793 90.9613 91.0557 91.1290 91.2276 91.4786 91.5282 91.5612 91.8546 91.9702 92.0348 92.1574 92.4379 92.5680 92.5785 92.6908 92.7738 92.9475 92.9626 93.0851 93.3048 93.5398 93.7160 93.8614 93.9387 94.0010 94.0747 94.1981 94.3635 94.4422 94.5898 94.8657 95.0100 95.0413 95.2781 95.4426 95.5180 95.8808 96.0518 96.1309 96.2141 96.3227 96.4765 96.5883 96.8400 96.8837 97.0390 97.2373 97.4117 97.5726 97.8572 97.9443 98.0980 98.1600 98.2368 98.3556 98.6063 98.6956 98.7259 99.0353 99.0990 99.1762 99.2582 99.4544 99.6138 99.7225 99.8235 99.9350 100.1293 100.2552 100.3908 100.6492 100.9166 101.0302 101.2582 101.4090 101.4885 101.9461 102.0554 102.1587 102.4675 102.5145 102.8460 103.1472 103.2587 103.3660 103.5598 103.6534 103.9312 104.0397 104.1288 104.2522 104.4971 104.6723 104.7150 104.8134 105.1140 105.2111 105.4796 105.5042 105.5469 105.7195 105.9517 106.1642 106.2014 106.3107 106.5149 106.7155 106.8367 107.0505 107.1994 107.3896 107.5710 107.6868 107.9137 108.0372 108.1116 108.3098 108.6551 108.8516 108.9138 109.1109 109.1721 109.3169 109.4817 109.4975 109.6282 109.8505 109.9101 110.1987 110.2401 110.5276 110.7609 110.9889 111.2215 111.4163 111.5418 111.6988 111.9970 112.2208 112.3276 112.5987 112.6673 112.8941 112.9604 113.2093 113.4447 113.5243 113.5641 113.7011 113.9484 113.9731 114.2869 114.5303 114.7161 114.7972 114.9010 115.0697 115.3252 115.3621 115.4707 115.5608 115.8633 116.0085 116.0363 116.2355 116.4210 116.5839 116.7831 116.8572 117.0286 117.1372 117.2942 117.3862 117.4915 117.5027 117.6810 117.8475 117.9034 117.9901 118.1157 118.1775 118.3527 118.7142 118.8332 119.0249 119.1790 119.3670 119.5103 119.6509 119.7695 120.0161 120.1109 120.1514 120.3272 120.4263 120.8608 121.1780 121.3624 121.5527 121.6482 121.8361 121.9145 121.9250 122.1929 122.5365 122.7204 122.7801 123.1164 123.2558 123.3947 123.7201 123.8659 124.1245 124.4542 124.6274 124.8289 125.4920 125.7404 125.8655 126.4331 126.6045 126.8862 127.0091 127.3119 127.4042 127.5406 127.8689 128.1397 128.3146 128.5103 128.7014 128.7185 129.2131 129.2993 129.5602 129.8349 129.9327 130.3631 130.5345 130.6694 130.8216 131.1555 131.3648 131.4564 131.7041 131.9237 131.9533 132.0210 132.2489 132.5456 132.7273 133.0089 133.0851 133.3795 133.5028 133.6205 133.9073 133.9735 134.0973 134.4674 134.4738 134.7387 134.8724 135.0552 135.3288 135.5735 135.6626 136.1385 136.4005 136.5464 136.7013 136.9804 137.2814 137.5502 137.9249 138.0234 138.3048 138.5237 138.5521 138.6339 138.9469 139.1990 139.5478 139.7252 139.8229 140.2099 140.3540 140.5345 140.6956 141.2562 141.5112 141.6498 141.9232 142.1087 142.3797 142.6333 142.6616 142.8477 143.3326 143.8123 143.9255 144.2308 144.2948 144.6786 144.9390 145.0384 145.1751 145.8106 145.9311 146.1933 146.3215 146.4449 146.5502 146.7832 147.0602 147.2441 147.6546 147.7288 147.8499 148.0648 148.1939 148.5352 148.5542 148.7776 148.9378 149.3810 149.6146 149.8068 150.0596 150.2159 150.6870 150.8079 150.9292 151.0865 151.3297 151.4772 151.7002 151.8217 152.0560 152.3379 152.6364 152.6867 152.8099 153.4950 153.6624 153.9101 154.1870 154.4346 154.5503 155.0083 155.0594 155.2668 155.4933 155.7077 155.8777 156.0387 156.2746 156.4368 157.0271 157.0715 157.3427 157.5876 157.8583 158.1127 158.2204 158.7619 158.8891 159.2973 159.4295 159.4783 159.8570 160.4308 160.5951 161.0011 161.0930 161.3322 161.8816 162.2380 162.6529 162.9165 163.3028 163.4290 164.1408 165.0417 166.0044 167.1166 168.0448 168.8898 170.0247 170.6299 171.3122 171.4035 172.8333 175.5470 176.8486 177.1568 178.1944 178.7526 178.9313 184.3464 184.8413 188.7668 189.2426 190.7483 194.3165 196.3995 196.4933 198.5393 204.3320 205.7148 221.6254 222.9447 223.5256 227.2528 229.5146 294.8690 297.3447 312.4681 616.6005 626.6148 627.2437 627.5243 630.6372 634.0326 635.1528 637.1533 639.7569 641.1393 641.7168 644.2848 645.1518 646.6368 648.1079 648.7726 650.6233 652.5115 655.6648 711.5744 883.3174 902.8886 909.4775 1201.8574 1217.6332 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 43 44 45 46 47 48 Cl 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 H H H H H H H H H H H H -0.108886 -0.388519 -0.489054 -0.066333 -0.032111 -0.381081 0.308522 0.127535 0.062704 -0.206346 -0.329391 -0.334454 -0.347476 -0.128825 0.379843 -0.086821 0.018817 -0.149259 0.035082 -0.217756 -0.186307 -0.132340 -0.155315 -0.148616 0.094528 0.088362 0.112396 0.105515 0.070071 0.108326 0.112594 0.107488 0.122984 0.100265 0.113516 0.113285 0.114975 0.107178 0.088159 0.084675 0.104865 0.087844 0.191913 0.181310 0.143273 0.143720 0.168989 0.144838 0.145321 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 Cl 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 H H H H H H H H H H H H 17.1089 8.3885 8.4891 7.0663 7.0321 7.3811 5.6915 5.8725 5.9373 6.2063 6.3294 6.3345 6.3475 6.1288 5.6202 6.0868 5.9812 6.1493 5.9649 6.2178 6.1863 6.1323 6.1553 6.1486 5.9055 0.9116 0.8876 0.8945 0.9299 0.8917 0.8874 0.8925 0.8770 0.8997 0.8865 0.8867 0.8850 0.8928 0.9118 0.9153 0.8951 0.9122 0.8081 0.8187 0.8567 0.8563 0.8310 0.8552 0.8547 17.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1089 -0.3885 -0.4891 -0.0663 -0.0321 -0.3811 0.3085 0.1275 0.0627 -0.2063 -0.3294 -0.3345 -0.3475 -0.1288 0.3798 -0.0868 0.0188 -0.1493 0.0351 -0.2178 -0.1863 -0.1323 -0.1553 -0.1486 0.0945 0.0884 0.1124 0.1055 0.0701 0.1083 0.1126 0.1075 0.1230 0.1003 0.1135 0.1133 0.1150 0.1072 0.0882 0.0847 0.1049 0.0878 0.1919 0.1813 0.1433 0.1437 0.1690 0.1448 0.1453 1.1965 1.9513 2.0158 3.1487 3.2531 3.1109 4.0373 3.9025 3.9313 3.8273 3.9550 3.9407 3.9568 3.8433 4.2454 3.8423 3.5801 3.9151 4.0382 3.9827 3.9095 4.0417 3.9781 3.9758 3.8134 1.0030 0.9919 1.0277 1.0267 1.0046 1.0193 1.0039 1.0042 0.9966 1.0010 1.0031 1.0013 1.0034 1.0120 1.0258 1.0036 1.0102 0.9800 0.9953 1.0026 1.0023 1.0022 1.0042 1.0035 1.1965 1.9513 2.0158 3.1487 3.2531 3.1109 4.0373 3.9025 3.9313 3.8273 3.9550 3.9407 3.9568 3.8433 4.2454 3.8423 3.5801 3.9151 4.0382 3.9827 3.9095 4.0417 3.9781 3.9758 3.8134 1.0030 0.9919 1.0277 1.0267 1.0046 1.0193 1.0039 1.0042 0.9966 1.0010 1.0031 1.0013 1.0034 1.0120 1.0258 1.0036 1.0102 0.9800 0.9953 1.0026 1.0023 1.0022 1.0042 1.0035 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9923 0.9484 0.9591 1.8804 0.8685 0.9215 1.3344 0.9732 1.0839 1.2043 1.7097 1.3451 0.9585 0.9683 0.9441 0.9082 0.9703 1.0032 0.9670 0.8929 1.0049 0.9939 0.9751 0.9969 0.9857 0.9825 0.9913 0.9985 0.9908 0.9821 0.9801 0.9209 0.9970 1.0235 0.8802 1.0072 1.0239 1.3578 1.3226 1.6849 0.9596 0.9561 1.4673 0.9897 1.4409 1.0007 0.9705 1.3610 0.9825 1.3811 0.9811 0 24 1 6 1 8 2 14 3 6 3 7 3 14 4 14 4 17 4 18 5 18 5 21 6 9 6 10 7 8 7 11 7 12 8 25 8 26 9 13 9 27 9 28 10 29 10 30 10 31 11 32 11 33 11 34 12 35 12 36 12 37 13 15 13 38 13 39 15 16 15 40 15 41 16 19 16 20 17 21 17 42 18 43 19 22 19 44 20 23 20 45 21 46 22 24 22 47 23 24 23 48 -0.028922437 -1513.540103648657 23.12589 -22.55126 0.57463 4.61365 -2.68034 1.93331 5.26354 -6.33457 -1.07104 2.28364 5.80454