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 2387.9998001517 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 7.960e-06 Time for diagonalization 0.402 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.347 sec Total time needed 0.757 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! ( 0.7s) GEPOL surface points 2148 GEPOL Volume 2717.1244 GEPOL Surface-area 1331.2914 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 1.3s -1513.52194338 2387.99980015 -3901.52174353 -6812.61069168 2911.08894815 -0.03191012 -3021.67604699 1508.15410360 2.00355921 96.000313431987 96.000313431987 192.000626863974 -124.304700841282 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 -2765.2554 -523.8761 -523.0984 -394.3155 -393.8627 -392.2202 -283.9335 -282.5079 -281.3913 -281.3823 -281.2712 -280.9670 -280.5464 -280.0840 -280.0223 -279.9519 -279.9505 -279.8169 -279.8143 -279.5542 -279.5383 -279.4613 -279.4353 -279.3533 -279.2726 -260.5562 -199.3883 -199.1618 -199.1549 -33.0087 -32.4295 -31.1585 -29.0368 -27.6095 -27.3901 -26.2511 -25.8362 -24.8735 -24.0756 -23.7725 -23.7419 -23.1415 -22.1459 -21.9161 -21.5699 -21.3543 -20.1844 -19.8664 -19.6300 -19.4869 -18.8756 -18.7306 -18.4682 -17.4314 -16.8503 -16.5286 -16.1520 -16.1154 -15.6870 -15.5251 -15.3419 -15.1916 -15.1749 -14.9131 -14.8342 -14.7235 -14.4299 -14.3239 -14.1773 -13.9944 -13.9443 -13.8660 -13.6526 -13.5567 -13.3103 -13.1127 -13.0095 -12.8309 -12.7506 -12.5128 -12.3696 -12.2360 -12.0713 -11.6496 -11.5471 -11.4647 -11.4394 -11.1575 -11.0854 -10.5197 -10.2292 -10.0690 -9.6365 -9.5570 -8.9836 -8.8196 1.4841 1.5450 1.9657 2.4461 2.8916 3.2085 3.4727 3.6067 3.6214 3.8216 4.1399 4.4101 4.4938 4.5524 4.5742 4.6926 4.8342 4.8735 5.0401 5.1803 5.3098 5.3719 5.4217 5.5537 5.6379 5.8419 5.8921 5.9013 6.0349 6.1053 6.1616 6.3550 6.4444 6.5002 6.6605 6.7751 6.7919 7.1171 7.1939 7.3287 7.4020 7.5633 7.7275 7.8779 7.8968 8.1452 8.1795 8.3024 8.4066 8.4137 8.6080 8.7042 8.7788 8.8320 8.9028 9.0512 9.1324 9.2034 9.3200 9.3579 9.5573 9.8326 9.9592 10.0907 10.1177 10.2940 10.3114 10.3721 10.4858 10.6202 10.6841 10.8019 10.9392 11.1013 11.3319 11.3805 11.4140 11.5109 11.5646 11.7723 11.8165 11.9210 12.0358 12.0914 12.2020 12.2252 12.3041 12.5106 12.5653 12.6247 12.9112 13.0350 13.0729 13.1942 13.2828 13.3370 13.4881 13.5331 13.6819 13.7567 13.8097 13.8887 13.9823 14.1006 14.1808 14.2503 14.2623 14.4432 14.5155 14.5962 14.6407 14.8248 14.8741 14.9442 15.1191 15.2728 15.3308 15.3931 15.5423 15.7297 15.7353 15.8320 15.9338 16.0336 16.1556 16.2519 16.2811 16.3335 16.5818 16.6483 16.7350 16.8147 16.9323 16.9453 17.0627 17.1729 17.2752 17.3625 17.5205 17.6253 17.7416 17.8488 17.9547 18.1126 18.2747 18.3775 18.4570 18.5977 18.8063 18.9131 18.9584 19.0951 19.2794 19.5144 19.8272 20.0502 20.1097 20.2760 20.3639 20.4812 20.5817 20.6633 20.9241 21.0471 21.1375 21.3754 21.5383 21.7818 21.8258 21.9389 22.0510 22.1181 22.2526 22.3160 22.3621 22.4444 22.8172 22.9122 23.0036 23.2739 23.4640 23.6311 23.6747 23.8168 23.9484 24.0550 24.2105 24.3730 24.5798 24.7343 24.8040 24.8947 25.1788 25.2911 25.5572 25.7110 25.8936 25.9712 26.1409 26.2462 26.3232 26.4865 26.5557 26.7497 26.9807 27.0817 27.2831 27.4121 27.8050 27.9445 28.2506 28.3165 28.4881 28.5510 28.6083 28.7522 28.8559 29.0743 29.1550 29.2814 29.3704 29.5710 29.7778 30.0248 30.1864 30.2620 30.4072 30.5649 30.7771 30.8064 30.8969 31.0611 31.1438 31.1675 31.4098 31.5136 31.7413 31.9330 32.0578 32.2161 32.4415 32.4991 32.6484 32.7113 33.0232 33.1730 33.2492 33.3424 33.5715 33.6185 33.6978 33.9230 34.1654 34.3123 34.4758 34.5391 34.6350 34.7298 34.8651 35.0523 35.2303 35.4962 35.5688 35.6944 35.8351 35.8779 36.1443 36.4323 36.4813 36.5567 36.7846 37.0273 37.2141 37.2510 37.3736 37.5595 37.6074 37.7752 37.8608 38.1282 38.2069 38.3402 38.4743 38.5182 38.6348 38.9128 39.0391 39.0639 39.0816 39.2313 39.3774 39.4762 39.5451 39.8196 39.9532 40.0319 40.0695 40.3396 40.4079 40.5830 40.6719 40.8954 41.0382 41.2270 41.4585 41.5782 41.6881 41.8163 42.1612 42.1762 42.3311 42.5864 42.6692 42.6872 42.8290 43.0242 43.0817 43.2987 43.4294 43.4798 43.5358 43.5915 43.8761 44.0027 44.0284 44.2087 44.3010 44.5648 44.6415 44.8167 44.8744 44.9637 45.1948 45.3005 45.4522 45.5348 45.7692 45.8067 45.8831 46.0091 46.3007 46.3955 46.5142 46.7926 46.9496 47.0707 47.2234 47.2645 47.4567 47.6326 47.7157 47.8662 48.1119 48.1596 48.2730 48.3621 48.5994 48.6808 48.8586 49.0025 49.2017 49.2158 49.3939 49.5894 49.9166 50.0442 50.2760 50.5852 50.6748 50.8469 50.9529 51.1777 51.3078 51.4073 51.6043 51.8796 52.0398 52.2199 52.4504 52.5504 52.6387 52.7459 52.9930 53.3243 53.4770 53.8594 54.3307 54.5560 54.7292 54.8712 55.2278 55.5492 55.6967 55.8553 56.0088 56.5068 56.5488 56.7490 56.8519 57.1814 57.3576 57.4671 58.0348 58.2119 58.3128 58.5285 58.6165 58.8313 58.9800 59.0767 59.3892 59.5134 59.6508 59.8798 59.9892 60.5627 60.6813 60.9097 61.1697 61.3540 61.6144 61.8387 62.0246 62.4612 62.6348 62.9013 62.9539 63.0779 63.4305 63.5971 64.0443 64.1021 64.3000 64.3402 64.5176 64.7681 64.7745 65.0980 65.2464 65.4654 65.5063 65.7306 66.0769 66.2249 66.5298 66.6220 66.9376 67.0586 67.2079 67.4530 67.7081 67.9993 68.3619 68.4270 68.8641 69.0850 69.4780 69.8924 70.4843 70.6522 70.8782 71.2229 71.4951 71.8237 72.1978 72.3474 72.7006 72.9803 73.4134 73.8015 73.8761 73.9383 74.0795 74.4063 74.5557 74.8220 75.0692 75.2052 75.4138 75.6165 75.7238 75.9451 76.1963 76.3542 76.5397 76.6578 76.9283 77.2290 77.2884 77.3785 77.5541 77.7272 77.9389 78.0537 78.2351 78.5192 78.5567 78.7000 78.9486 79.2594 79.2927 79.3420 79.3748 79.5301 79.7033 79.7222 79.8897 79.9547 80.2011 80.4007 80.5686 80.6715 80.7365 81.1373 81.1815 81.2291 81.3611 81.4586 81.5917 81.9027 81.9685 82.1669 82.2000 82.4172 82.5431 82.6519 82.7064 82.9083 82.9520 83.1098 83.1990 83.5298 83.7001 83.7815 84.0559 84.0787 84.2520 84.3620 84.5755 84.6612 84.7002 84.8434 85.0772 85.1482 85.1976 85.4921 85.6145 85.6451 85.8788 86.0927 86.1490 86.3726 86.6715 86.7045 86.9489 87.1019 87.2864 87.3182 87.3828 87.6876 87.7122 87.8849 88.2086 88.2539 88.3159 88.4656 88.5786 88.7462 88.8321 88.9551 89.1578 89.4919 89.6798 89.7395 89.8160 89.9136 90.0173 90.0836 90.1501 90.2588 90.4331 90.5287 90.5820 90.7636 90.9010 90.9860 91.1620 91.2110 91.4055 91.5434 91.6310 91.7912 91.8767 91.9260 92.1650 92.2733 92.3573 92.4695 92.6683 92.8919 92.9212 93.0078 93.2278 93.3436 93.4045 93.6112 93.7018 93.8730 93.8936 94.0243 94.2098 94.3408 94.6102 94.8317 94.9673 94.9993 95.1975 95.2374 95.3303 95.5407 95.7613 95.9489 96.1844 96.2800 96.4542 96.5658 96.6526 96.7395 96.9440 97.1915 97.3225 97.3907 97.6720 97.7767 97.9614 98.1655 98.2882 98.4387 98.6395 98.7831 98.9615 99.0160 99.0519 99.3127 99.3617 99.5709 99.6527 99.6686 99.7881 99.8911 100.1518 100.3131 100.4925 100.6031 100.9062 100.9182 101.1278 101.2963 101.6179 101.7523 102.1003 102.1644 102.3544 102.6192 102.8243 102.9488 103.0520 103.2368 103.3496 103.6660 103.7299 103.8116 104.1893 104.3073 104.4204 104.5774 104.6091 104.8980 105.0166 105.1118 105.2665 105.4436 105.6853 105.7360 105.8080 105.9899 106.1013 106.1993 106.4841 106.6521 106.7519 106.9121 107.0375 107.1893 107.3543 107.5948 107.7114 107.9791 108.1691 108.4897 108.5854 108.8577 108.9586 109.0193 109.1496 109.2621 109.3873 109.4817 109.6958 109.8348 110.0288 110.0977 110.3608 110.6800 110.8649 111.1498 111.3448 111.4527 111.5638 111.7831 111.8346 111.9234 112.1904 112.4052 112.6839 112.8474 112.9272 113.0522 113.2181 113.3839 113.5952 113.7110 113.7973 114.1629 114.2194 114.3851 114.5356 114.6620 114.7142 114.7334 114.9289 115.0382 115.1891 115.3281 115.6620 115.7271 115.9254 116.0508 116.1382 116.3025 116.4560 116.7068 116.7360 116.8712 117.0459 117.2375 117.2959 117.5387 117.6528 117.7913 118.0467 118.0686 118.1230 118.2366 118.3568 118.5744 118.7025 118.9272 119.1064 119.2050 119.5290 119.5436 119.6839 119.9829 120.0763 120.2086 120.4544 120.5967 120.6862 120.9692 121.1840 121.3836 121.5982 121.8206 121.9534 122.3919 122.4837 122.5145 122.8984 123.0671 123.2705 123.3550 123.5502 123.7815 123.8706 124.1696 124.3309 124.5293 124.8046 124.8559 125.5018 125.7953 126.3574 126.5809 126.6965 126.9301 127.1013 127.3054 127.5690 127.8395 127.9125 128.2542 128.4082 128.5419 128.9137 129.1290 129.2228 129.3803 129.7358 130.1158 130.3082 130.6261 130.6683 130.8889 131.1846 131.2728 131.3460 131.4726 131.8441 131.9261 132.0089 132.3386 132.5286 132.7603 132.8749 133.1809 133.2579 133.3245 133.5036 133.7286 133.8241 134.0036 134.2468 134.4696 134.7705 134.8307 134.9015 135.1832 135.4841 135.7150 135.8534 136.0142 136.3328 136.8515 137.0148 137.1741 137.6260 138.0250 138.2024 138.3212 138.5022 138.6940 138.9360 139.1511 139.2599 139.5772 139.6886 140.0134 140.0767 140.3057 140.3502 141.0289 141.2281 141.4013 141.7246 141.8211 142.1910 142.4162 142.5793 142.8666 143.3042 143.6528 143.8008 144.1848 144.2013 144.4864 144.5798 145.0795 145.1277 145.3602 145.7356 145.7893 146.0647 146.1626 146.2494 146.4475 146.7847 147.0521 147.1868 147.4564 147.6423 147.8738 148.1184 148.3330 148.4277 148.7253 148.7744 149.0923 149.4264 149.5453 149.6725 149.9272 150.3292 150.5480 150.7372 151.1517 151.3573 151.4279 151.5455 151.7403 152.0314 152.1191 152.2736 152.6116 152.9265 153.2194 153.4017 153.7637 153.8795 154.1286 154.4094 154.5730 154.6730 154.9043 155.1692 155.5502 155.8061 156.1683 156.1855 156.4192 156.6063 157.0170 157.0879 157.2899 157.7561 157.9448 158.2296 158.2717 158.4973 158.7902 159.0815 159.6652 159.8348 160.0750 160.3402 160.4914 160.8449 161.1397 161.2822 161.7109 162.1525 162.3686 162.7902 162.9417 163.3073 164.2472 165.0714 166.6393 167.2088 168.0586 168.3553 170.4148 170.5734 171.3175 171.6790 172.4969 174.9042 176.9010 177.4894 178.4975 178.8567 179.9592 184.3340 185.0162 188.6956 189.2340 190.4307 193.3573 196.4491 196.7175 198.5923 202.5110 205.9557 221.6061 222.9520 223.4670 227.2100 229.5135 294.8617 297.3297 312.5034 616.4406 626.2619 627.0786 627.8072 630.6929 633.9504 634.9997 636.8971 639.9597 641.0942 643.0819 644.0971 645.1218 646.6086 647.8633 648.3776 649.5884 652.4150 655.7159 711.6156 883.5428 902.7710 909.5867 1202.2652 1216.6379 -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 -0.105639 -0.384429 -0.447494 -0.071332 -0.018221 -0.370422 0.360370 0.140590 0.023353 -0.259960 -0.310711 -0.345332 -0.332590 -0.129729 0.324579 -0.061374 0.030147 -0.151668 0.039705 -0.212119 -0.224205 -0.129400 -0.145957 -0.145335 0.084882 0.115518 0.084390 0.099943 0.093761 0.104850 0.104655 0.113190 0.114335 0.109008 0.113934 0.106187 0.107115 0.124225 0.096620 0.074756 0.089022 0.094662 0.193290 0.169635 0.140080 0.143262 0.164657 0.142743 0.142450 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 17.1056 8.3844 8.4475 7.0713 7.0182 7.3704 5.6396 5.8594 5.9766 6.2600 6.3107 6.3453 6.3326 6.1297 5.6754 6.0614 5.9699 6.1517 5.9603 6.2121 6.2242 6.1294 6.1460 6.1453 5.9151 0.8845 0.9156 0.9001 0.9062 0.8952 0.8953 0.8868 0.8857 0.8910 0.8861 0.8938 0.8929 0.8758 0.9034 0.9252 0.9110 0.9053 0.8067 0.8304 0.8599 0.8567 0.8353 0.8573 0.8575 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 -0.1056 -0.3844 -0.4475 -0.0713 -0.0182 -0.3704 0.3604 0.1406 0.0234 -0.2600 -0.3107 -0.3453 -0.3326 -0.1297 0.3246 -0.0614 0.0301 -0.1517 0.0397 -0.2121 -0.2242 -0.1294 -0.1460 -0.1453 0.0849 0.1155 0.0844 0.0999 0.0938 0.1048 0.1047 0.1132 0.1143 0.1090 0.1139 0.1062 0.1071 0.1242 0.0966 0.0748 0.0890 0.0947 0.1933 0.1696 0.1401 0.1433 0.1647 0.1427 0.1425 1.1996 1.9804 2.0596 3.1377 3.2411 3.1163 3.9480 3.8788 3.9628 3.8478 3.9459 3.9646 3.9443 3.8719 4.2875 3.7936 3.5844 3.9102 4.0397 3.9801 3.9743 4.0366 3.9709 3.9774 3.8256 0.9950 0.9874 1.0168 1.0335 1.0032 1.0142 1.0049 1.0036 1.0023 1.0020 0.9957 1.0004 1.0040 1.0106 1.0165 1.0117 1.0082 0.9791 0.9994 1.0040 1.0034 1.0027 1.0051 1.0052 1.1996 1.9804 2.0596 3.1377 3.2411 3.1163 3.9480 3.8788 3.9628 3.8478 3.9459 3.9646 3.9443 3.8719 4.2875 3.7936 3.5844 3.9102 4.0397 3.9801 3.9743 4.0366 3.9709 3.9774 3.8256 0.9950 0.9874 1.0168 1.0335 1.0032 1.0142 1.0049 1.0036 1.0023 1.0020 0.9957 1.0004 1.0040 1.0106 1.0165 1.0117 1.0082 0.9791 0.9994 1.0040 1.0034 1.0027 1.0051 1.0052 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9968 0.9333 0.9721 1.9250 0.8897 0.8956 1.3199 0.9660 1.0928 1.1959 1.7084 1.3482 0.9303 0.9557 0.9387 0.9751 0.9159 0.9728 1.0057 0.9009 0.9881 1.0315 0.9860 0.9912 0.9859 0.9810 0.9908 0.9788 0.9911 0.9938 0.9853 0.9201 1.0010 1.0068 0.8334 1.0161 1.0171 1.3535 1.3433 1.6761 0.9569 0.9613 1.4588 0.9907 1.4650 0.9905 0.9729 1.3701 0.9816 1.3678 0.9813 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 -0.028621957 -1513.550565339414 33.17452 -31.13123 2.04329 0.03237 1.43062 1.46300 3.32564 -4.21416 -0.88852 2.66550 6.77515