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 2411.0008055543 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 7.312e-06 Time for diagonalization 0.412 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.345 sec Total time needed 0.767 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 "1-OCTANOL" 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 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.5s) GEPOL surface points 1850 GEPOL Volume 2711.4306 GEPOL Surface-area 1296.1892 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.9s -1513.51917200 2411.00080555 -3924.51997756 -6858.69634100 2934.17636344 -0.02974992 -3021.67539848 1508.15622647 2.00355596 95.999892575569 95.999892575569 191.999785151139 -124.306595783416 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 -2765.2446 -523.8882 -523.0815 -394.3252 -393.7698 -392.2372 -283.8988 -282.4592 -281.3848 -281.3636 -281.3320 -280.9789 -280.5028 -280.0897 -279.9749 -279.9305 -279.9214 -279.7908 -279.7640 -279.5041 -279.4562 -279.4457 -279.4429 -279.3419 -279.2261 -260.5454 -199.3771 -199.1510 -199.1445 -33.0134 -32.4774 -31.1521 -28.9765 -27.5870 -27.3957 -26.2219 -25.7911 -24.7775 -24.0437 -23.7452 -23.6974 -22.9763 -22.1607 -21.9443 -21.6323 -21.3984 -20.1864 -19.8555 -19.6421 -19.4645 -18.9356 -18.5651 -18.4444 -17.2861 -16.8337 -16.5737 -16.1193 -15.9857 -15.7416 -15.4361 -15.3215 -15.1314 -15.0352 -14.9704 -14.8824 -14.6779 -14.5132 -14.2774 -14.1314 -14.0553 -13.9333 -13.7905 -13.6473 -13.5158 -13.4120 -13.3657 -12.9627 -12.8792 -12.6620 -12.4083 -12.2371 -12.1214 -12.0320 -11.6907 -11.4646 -11.3840 -11.3361 -11.1625 -11.1361 -10.5036 -10.1869 -10.0325 -9.6717 -9.5211 -9.0161 -8.8084 1.5054 1.5480 1.8233 2.5708 3.0476 3.2352 3.4191 3.6153 3.7333 3.9943 4.0763 4.3309 4.3928 4.4652 4.6100 4.7107 4.8667 5.0112 5.0543 5.1567 5.2315 5.3024 5.4885 5.6598 5.7899 5.8674 5.8960 5.9403 6.0640 6.0849 6.1473 6.3187 6.4938 6.6038 6.8235 6.8726 7.0669 7.1447 7.1973 7.3132 7.3851 7.6359 7.6633 7.7516 7.9909 8.0646 8.1909 8.2279 8.4210 8.4433 8.5301 8.5852 8.8380 8.8996 8.9862 9.1061 9.1864 9.4174 9.4533 9.5116 9.7319 9.9064 10.0062 10.0403 10.1496 10.2964 10.4300 10.4724 10.6304 10.6782 10.8979 11.0835 11.1011 11.2726 11.4017 11.4617 11.5018 11.5711 11.6955 11.8608 11.9819 12.0096 12.0339 12.1594 12.3138 12.4547 12.5955 12.6949 12.7671 12.8279 12.9572 13.0012 13.1432 13.2382 13.2927 13.3812 13.4423 13.5822 13.5892 13.7199 13.7865 13.8956 14.0161 14.1137 14.1801 14.2930 14.3143 14.3964 14.4833 14.5434 14.7380 14.9124 14.9323 15.0360 15.1371 15.3378 15.4161 15.4399 15.5786 15.5955 15.6634 15.7584 15.8722 16.0617 16.1711 16.2239 16.3312 16.3524 16.4198 16.6156 16.7190 16.7927 16.8694 17.0720 17.1753 17.3284 17.4594 17.6234 17.6636 17.7544 17.8594 17.8812 18.1604 18.2398 18.3641 18.4354 18.6260 18.7911 18.8671 19.0736 19.1252 19.4789 19.6242 19.6919 19.9690 20.0875 20.2408 20.4092 20.6243 20.7162 20.8121 20.8383 20.9761 21.1650 21.2678 21.4849 21.5063 21.6115 21.8419 22.0036 22.1623 22.2601 22.4006 22.4745 22.6328 22.9081 23.0864 23.1820 23.2916 23.4620 23.6204 23.8319 23.8884 24.0269 24.2080 24.2935 24.4762 24.6431 24.8529 25.0468 25.0806 25.1865 25.3128 25.4687 25.6337 25.8342 25.9058 25.9819 26.3053 26.4464 26.5623 26.7218 26.8324 27.0590 27.1406 27.3550 27.6309 27.8149 27.9710 28.0472 28.2205 28.3192 28.5220 28.7358 28.8506 28.9178 29.0595 29.3237 29.4076 29.4577 29.7475 29.9035 29.9602 30.1534 30.3150 30.3722 30.5429 30.7047 30.7756 30.9069 31.0496 31.0780 31.2361 31.4538 31.6888 31.8700 31.9784 32.1393 32.2430 32.3654 32.5192 32.6874 32.7594 32.8877 33.1042 33.1239 33.2156 33.4039 33.5502 33.7490 33.9149 33.9482 34.2255 34.3674 34.4152 34.5061 34.8539 35.0633 35.2930 35.3733 35.4062 35.6974 35.7197 35.7756 35.9500 36.0433 36.3077 36.4228 36.5202 36.6977 36.9051 37.2237 37.2385 37.2934 37.4556 37.6104 37.8211 37.8582 38.0821 38.1365 38.2054 38.3038 38.4272 38.6539 38.7529 38.9668 38.9777 39.1261 39.1604 39.4650 39.5012 39.5821 39.7287 39.8971 39.9822 40.1795 40.4267 40.5354 40.7443 41.0336 41.1458 41.2418 41.2941 41.4196 41.5424 41.8453 41.9568 42.1180 42.4166 42.4888 42.5469 42.5678 42.7828 42.8569 42.9505 43.0672 43.3282 43.4231 43.5387 43.6387 43.8920 44.0429 44.0896 44.1762 44.2212 44.3614 44.4783 44.5262 44.7534 44.9674 45.1573 45.2165 45.3638 45.3998 45.5669 45.8447 45.9689 46.0329 46.1224 46.2856 46.4262 46.5520 46.7904 46.8926 47.0279 47.1032 47.3241 47.3753 47.6039 47.8109 47.9368 48.1851 48.3434 48.5559 48.6348 48.6824 48.9456 49.1490 49.2033 49.4879 49.6632 49.7770 50.0044 50.1994 50.2875 50.3837 50.6336 50.7253 50.8022 51.2341 51.2933 51.5157 51.6649 51.7746 52.0223 52.1254 52.2129 52.3978 52.7228 52.7758 52.9922 53.2831 53.3925 53.4733 54.0097 54.1642 54.4244 54.5867 55.1096 55.3060 55.4259 55.6179 55.8668 56.1100 56.4391 56.7540 56.8858 56.9564 57.1950 57.3086 57.5718 57.8824 58.1305 58.3121 58.4327 58.5633 58.8855 59.1441 59.3491 59.4902 59.6234 59.8427 59.9958 60.2335 60.5138 60.7157 61.1004 61.2400 61.4827 61.6164 61.7384 62.1682 62.2593 62.6650 62.9351 63.0600 63.2350 63.4445 63.4750 64.0555 64.1018 64.4384 64.5032 64.5674 64.8964 64.9821 65.2173 65.4864 65.5792 65.7121 65.8098 66.0060 66.3627 66.4893 66.7924 66.9465 67.0006 67.2835 67.5162 67.6496 68.2125 68.3782 68.7387 69.0414 69.3757 69.7634 69.8759 69.9644 70.2809 70.4770 70.9057 71.0608 71.8395 71.9913 72.0973 72.3340 72.5617 72.7977 73.1624 73.3246 73.4963 73.9267 74.0280 74.2001 74.5013 74.6457 74.8016 75.1167 75.4149 75.6026 75.7501 75.8857 76.3803 76.5642 76.6494 76.9298 77.0710 77.2304 77.2717 77.5175 77.6627 77.8981 78.0476 78.2275 78.3785 78.5203 78.6514 78.7188 78.9888 79.2405 79.3216 79.5622 79.6131 79.6528 79.7701 79.9735 80.0855 80.2730 80.3883 80.4865 80.6004 80.7653 80.9394 81.0870 81.2718 81.3668 81.5280 81.7043 81.7826 81.9000 82.0376 82.2353 82.3954 82.5358 82.7433 82.7873 83.0549 83.1255 83.3685 83.4185 83.6311 83.7535 83.8418 83.9685 84.1342 84.2519 84.3625 84.5183 84.7991 84.9752 85.0113 85.0638 85.2697 85.3787 85.4932 85.5628 85.7709 86.0580 86.2258 86.3330 86.3814 86.6690 86.7532 86.9072 86.9642 87.1677 87.3612 87.3948 87.5323 87.7353 87.8288 88.0140 88.0503 88.2573 88.3467 88.5933 88.7286 88.7769 88.8957 89.0590 89.3488 89.4291 89.4919 89.6051 89.7459 89.8802 89.8997 89.9738 90.2409 90.3655 90.4211 90.5324 90.7219 91.0654 91.1515 91.2004 91.3600 91.3723 91.6098 91.6701 91.8432 92.0792 92.2201 92.4866 92.5043 92.6665 92.7301 92.8874 92.9497 93.0939 93.1873 93.4440 93.6107 93.6499 93.8175 93.8679 94.0010 94.1222 94.2376 94.2776 94.4265 94.6382 94.7993 94.9541 94.9951 95.3494 95.3777 95.5868 95.7963 95.9659 96.0313 96.1193 96.2309 96.5225 96.6213 96.7159 96.9714 96.9988 97.3398 97.4072 97.5914 97.7098 97.8828 97.9766 98.1609 98.2558 98.3285 98.4350 98.6739 98.8824 98.9596 99.0597 99.1484 99.1840 99.4502 99.5685 99.6725 99.7904 99.9077 100.1465 100.2900 100.3371 100.6599 100.8096 101.0274 101.2083 101.2810 101.5751 101.6326 101.8122 101.9647 102.2840 102.4900 102.6982 102.8378 103.0893 103.3588 103.5013 103.5825 103.9648 104.1113 104.2195 104.2865 104.3435 104.4893 104.7379 104.7548 104.9453 105.0211 105.2795 105.3090 105.4172 105.6760 105.7121 106.0873 106.2743 106.4213 106.4844 106.6519 106.8077 106.8854 107.1167 107.1300 107.2736 107.3679 107.7260 107.8714 108.0167 108.2595 108.6297 108.7337 108.8516 109.0386 109.1628 109.3202 109.4509 109.5093 109.7063 109.8154 109.9600 110.2044 110.3526 110.4734 110.5530 110.7228 111.0436 111.3280 111.4524 111.6611 111.8114 112.0310 112.0698 112.2747 112.4043 112.5911 112.7807 112.9348 113.2072 113.3061 113.5108 113.6769 113.8503 113.9489 114.2688 114.5497 114.6418 114.6799 114.8747 114.9906 115.1513 115.2747 115.4522 115.6164 115.6972 115.8624 115.9888 116.1622 116.3618 116.4710 116.6317 116.8421 116.8906 117.0187 117.2117 117.4505 117.4916 117.6914 117.7429 117.7675 117.9529 118.0391 118.2237 118.3282 118.4969 118.7447 118.8437 118.9781 119.1229 119.2158 119.3911 119.4625 119.7540 119.7791 120.1046 120.2237 120.4193 120.7026 120.7695 120.9804 121.1014 121.2619 121.3868 121.6232 121.8859 122.2261 122.3832 122.5177 122.6437 122.8855 123.0278 123.3128 123.3822 123.6694 123.9173 124.0596 124.3701 124.5991 124.8070 125.0919 125.4380 125.6403 125.9085 126.1990 126.4406 126.8340 126.9159 127.1130 127.2303 127.4888 127.7655 128.0341 128.2798 128.3734 128.5372 128.7978 129.2344 129.3963 129.6792 129.9415 130.1906 130.4313 130.5979 130.8757 130.9147 131.2507 131.3740 131.6381 131.7670 131.9672 132.0041 132.3730 132.4678 132.6152 132.7260 132.8403 133.1185 133.3363 133.5546 133.6570 133.8871 133.9884 134.5349 134.5601 134.6704 134.8797 135.0290 135.1126 135.3156 135.4458 135.8728 135.9192 136.2160 136.6923 136.8149 137.0657 137.4511 137.5754 137.9764 138.0454 138.3138 138.6115 138.6873 139.0372 139.1114 139.3865 139.5460 139.7944 139.8850 140.3626 140.5561 140.6238 141.0538 141.2823 141.4358 141.8132 142.1482 142.2587 142.3438 142.7550 142.8864 143.0009 143.4261 143.6224 144.1047 144.1723 144.4118 144.6032 144.9699 145.2790 145.5426 145.8617 145.9797 146.1025 146.1488 146.4556 146.6919 146.9212 147.0384 147.3012 147.4639 147.8060 147.9013 148.0699 148.2451 148.3709 148.4976 148.7911 148.9789 149.1599 149.5764 149.7364 149.9040 150.4489 150.5491 150.7709 150.9168 151.2582 151.4064 151.5971 151.7205 151.9754 152.2374 152.5949 152.8491 153.0435 153.1443 153.5521 153.7235 153.9852 154.3583 154.6940 154.8605 154.9653 155.1802 155.2143 155.6797 155.7383 156.0725 156.1793 156.8075 156.9190 157.1579 157.2526 157.3709 157.5593 157.7721 158.1379 158.5159 159.0017 159.1482 159.2144 159.6908 160.0738 160.2526 160.6474 161.1218 161.5081 161.5881 161.8423 162.0836 162.6655 162.8211 162.9947 163.3326 163.9833 164.5748 165.0222 166.0006 167.3644 167.9515 169.2120 170.1668 170.8536 171.4108 171.6710 173.2180 176.1133 176.9658 177.8944 178.5458 179.0585 179.4420 184.2559 184.7786 189.3051 190.7377 190.9643 195.2937 196.4181 196.6678 198.7276 204.4670 206.5652 221.6399 222.9680 223.4763 227.2940 229.5314 294.8737 297.3850 312.4827 615.9090 626.3413 627.2324 628.3217 630.2424 634.0950 635.1599 637.1884 640.7670 641.8660 642.0203 644.7482 644.9030 647.3571 647.6807 648.5262 649.8428 652.1401 655.9608 711.6707 884.1194 902.6307 909.7418 1201.9685 1217.5859 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 -0.106417 -0.363434 -0.451144 -0.036566 -0.022997 -0.377199 0.236380 0.107168 0.076684 -0.180200 -0.317190 -0.339655 -0.367985 -0.182729 0.344256 -0.065226 0.044712 -0.156292 0.032658 -0.217324 -0.249048 -0.109213 -0.147786 -0.129189 0.083438 0.086090 0.105286 0.110763 0.121157 0.108108 0.099844 0.108946 0.112111 0.120298 0.105891 0.119544 0.113442 0.122653 0.080086 0.103898 0.098964 0.086919 0.183504 0.173225 0.139504 0.145551 0.164951 0.142077 0.141484 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 17.1064 8.3634 8.4511 7.0366 7.0230 7.3772 5.7636 5.8928 5.9233 6.1802 6.3172 6.3397 6.3680 6.1827 5.6557 6.0652 5.9553 6.1563 5.9673 6.2173 6.2490 6.1092 6.1478 6.1292 5.9166 0.9139 0.8947 0.8892 0.8788 0.8919 0.9002 0.8911 0.8879 0.8797 0.8941 0.8805 0.8866 0.8773 0.9199 0.8961 0.9010 0.9131 0.8165 0.8268 0.8605 0.8544 0.8350 0.8579 0.8585 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 -0.1064 -0.3634 -0.4511 -0.0366 -0.0230 -0.3772 0.2364 0.1072 0.0767 -0.1802 -0.3172 -0.3397 -0.3680 -0.1827 0.3443 -0.0652 0.0447 -0.1563 0.0327 -0.2173 -0.2490 -0.1092 -0.1478 -0.1292 0.0834 0.0861 0.1053 0.1108 0.1212 0.1081 0.0998 0.1089 0.1121 0.1203 0.1059 0.1195 0.1134 0.1227 0.0801 0.1039 0.0990 0.0869 0.1835 0.1732 0.1395 0.1456 0.1650 0.1421 0.1415 1.1991 1.9541 2.0602 3.1225 3.2445 3.1091 4.0779 3.9235 3.8771 3.7307 3.9422 3.9492 3.9415 3.9473 4.2702 3.7743 3.5763 3.9181 4.0402 4.0023 3.9293 4.0111 3.9768 3.9863 3.8287 1.0026 0.9948 1.0069 1.0254 1.0080 1.0041 1.0212 1.0006 1.0033 0.9946 0.9955 1.0049 0.9996 1.0182 1.0080 1.0052 1.0234 0.9943 0.9905 1.0041 1.0242 1.0005 1.0050 1.0059 1.1991 1.9541 2.0602 3.1225 3.2445 3.1091 4.0779 3.9235 3.8771 3.7307 3.9422 3.9492 3.9415 3.9473 4.2702 3.7743 3.5763 3.9181 4.0402 4.0023 3.9293 4.0111 3.9768 3.9863 3.8287 1.0026 0.9948 1.0069 1.0254 1.0080 1.0041 1.0212 1.0006 1.0033 0.9946 0.9955 1.0049 0.9996 1.0182 1.0080 1.0052 1.0234 0.9943 0.9905 1.0041 1.0242 1.0005 1.0050 1.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9913 0.9633 0.9410 1.9181 0.9107 0.9114 1.3038 0.9636 1.1063 1.1780 1.7099 1.3338 0.9142 0.9764 0.9208 0.9323 0.9542 1.0053 0.9763 0.8930 0.9894 1.0070 0.9881 0.9750 0.9957 0.9902 0.9846 0.9904 0.9797 0.9886 0.9897 0.9202 1.0185 1.0042 0.8769 1.0033 1.0131 1.3621 1.3143 1.6784 0.9638 0.9633 1.4690 0.9879 1.4563 0.9875 0.9697 1.3654 0.9828 1.3785 0.9810 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 -0.030450068 -1513.549622072556 27.78542 -26.10584 1.67957 -7.95172 9.43648 1.48476 -5.19904 5.21455 0.01550 2.24181 5.69824