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 Cl Cl O 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 1 1 2 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 5 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/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 1514 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 1097 ENuc 2759.8992056713 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 5.690e-06 Time for diagonalization 3.566 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.211 sec Total time needed 4.781 sec 17 17 8 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 1 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/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" 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/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 1665 GEPOL Volume 2881.6814 GEPOL Surface-area 1407.6745 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.8s -2044.69772911 2759.89920567 -4804.59693478 -8290.66442624 3486.06749145 -0.03040802 -4083.40087438 2038.70314526 2.00294039 105.000143371837 105.000143371837 210.000286743674 -149.987633356278 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.3983 -2765.3344 -524.8684 -523.9970 -523.8081 -394.9752 -393.1862 -392.3358 -283.0868 -281.8998 -281.7878 -281.7207 -281.5017 -281.4723 -281.1618 -281.0024 -280.9390 -280.8918 -280.2658 -280.1776 -280.1620 -280.1057 -280.0809 -280.0627 -280.0299 -279.9415 -279.2102 -260.7021 -260.6349 -199.5386 -199.4686 -199.3093 -199.2939 -199.2395 -199.2328 -33.6291 -33.2241 -33.1350 -30.7357 -28.2197 -27.8977 -27.7289 -26.4604 -26.4154 -26.0604 -25.2497 -24.2615 -24.0637 -23.4571 -23.2788 -22.9929 -21.9072 -20.9638 -20.3632 -20.2651 -20.0863 -19.9180 -19.5223 -19.2480 -18.8440 -17.9997 -17.8954 -17.4415 -16.9115 -16.7448 -16.4746 -16.2995 -16.1716 -15.7840 -15.5775 -15.2069 -15.1184 -14.9046 -14.7457 -14.6602 -14.5458 -14.4082 -14.2808 -14.1738 -13.9072 -13.8236 -13.5225 -13.3898 -13.2950 -13.2098 -13.1322 -12.8832 -12.5402 -12.4439 -12.2523 -11.8913 -11.7649 -11.6521 -11.4357 -11.2725 -11.2584 -10.7879 -10.5923 -10.2042 -10.1600 -9.8071 -9.8021 -9.4512 -9.2721 -8.5495 1.0343 1.2061 1.5213 1.7319 2.1670 2.9859 3.0464 3.2490 3.4267 3.8458 4.0054 4.1245 4.3840 4.4715 4.5163 4.6092 4.7047 4.7634 4.9017 5.0765 5.1172 5.2003 5.3133 5.4309 5.5244 5.7106 5.7481 5.8819 5.9321 6.0057 6.1334 6.1892 6.3784 6.5897 6.6320 6.8379 7.0395 7.2204 7.2508 7.3948 7.4818 7.5738 7.7678 7.9375 8.0015 8.0966 8.1889 8.3113 8.5044 8.6306 8.7038 8.7605 8.8368 8.8958 9.0396 9.1130 9.2382 9.3176 9.3593 9.4777 9.6240 9.8344 9.8966 10.0460 10.1476 10.2547 10.4322 10.5169 10.5905 10.6444 10.6796 10.8972 10.9923 11.0273 11.2536 11.3143 11.4146 11.5007 11.6469 11.6715 11.7901 11.9015 12.1184 12.1607 12.2190 12.2754 12.4019 12.4407 12.5778 12.6470 12.7773 12.8561 12.9003 12.9694 13.0668 13.1386 13.2346 13.3694 13.4224 13.4735 13.6799 13.7396 13.8340 13.9532 14.0209 14.0438 14.2126 14.2913 14.3242 14.3790 14.4325 14.4893 14.6268 14.7627 14.8310 14.9148 15.0246 15.0977 15.2584 15.3660 15.4608 15.6645 15.7662 15.8604 15.8954 16.0077 16.0827 16.2409 16.3425 16.4865 16.6251 16.8320 16.8742 17.0512 17.1661 17.2745 17.3619 17.5854 17.7332 17.8779 18.0225 18.2402 18.3610 18.3776 18.5271 18.5745 18.6489 18.6659 18.9095 19.0867 19.3322 19.5083 19.7108 19.8078 19.8976 20.0036 20.1398 20.2030 20.2627 20.4655 20.6133 20.8337 20.9418 21.0552 21.0855 21.2669 21.2877 21.5659 21.6363 21.8674 22.0005 22.1291 22.4152 22.5315 22.6176 22.6331 22.8140 23.0106 23.1003 23.2012 23.2787 23.5294 23.7128 23.7683 23.9195 23.9808 24.3757 24.4142 24.4598 24.5677 24.8583 25.0996 25.2860 25.3348 25.4427 25.6728 25.7841 25.8104 26.1129 26.1843 26.2882 26.3835 26.5714 26.6891 26.8606 26.9865 27.1982 27.5188 27.6157 27.8635 28.0980 28.3583 28.5548 28.6579 28.6820 28.7597 28.9285 29.1518 29.2170 29.2855 29.4774 29.5383 29.6342 29.9284 30.0101 30.1257 30.1667 30.2766 30.3783 30.5106 30.5651 30.9933 31.1198 31.3711 31.4672 31.7008 31.7843 31.9110 31.9376 32.1367 32.2228 32.3200 32.6353 32.7843 32.9132 33.0555 33.2453 33.4023 33.6405 33.9283 34.0479 34.1676 34.4576 34.6686 34.7569 34.9834 35.1313 35.2121 35.5066 35.5347 35.5966 35.7918 35.9646 36.0238 36.1039 36.3366 36.4569 36.6864 36.8208 36.9479 37.1249 37.2999 37.3804 37.5107 37.6870 37.7145 37.8681 38.0845 38.2292 38.3646 38.6649 38.6862 38.7564 38.8854 39.0321 39.3324 39.5968 39.8761 39.8920 40.0359 40.0697 40.2746 40.3668 40.5938 40.6813 40.7809 41.1109 41.1546 41.3363 41.4910 41.9454 42.0010 42.0501 42.1545 42.3483 42.5519 42.7059 42.8743 42.9459 43.0373 43.2014 43.3092 43.3832 43.5472 43.7487 43.8392 43.8549 43.9761 44.0710 44.1454 44.2544 44.5352 44.5441 44.5971 44.7578 45.0734 45.2709 45.3706 45.5885 45.6538 45.8215 45.9252 46.0010 46.2981 46.4000 46.7117 46.8277 47.0657 47.3539 47.4271 47.5811 47.6756 47.7224 48.0397 48.1491 48.2817 48.5049 48.8147 48.9515 49.0575 49.2676 49.3558 49.4571 49.7064 49.8116 50.0827 50.1425 50.5874 50.7652 50.8553 51.0547 51.4389 51.4894 51.8053 51.9745 52.1198 52.2775 52.5741 52.5794 52.6245 52.8152 53.1796 53.3705 53.4021 53.5790 53.6922 53.8683 54.1298 54.4945 54.6262 54.6641 54.8721 55.0440 55.1535 55.3517 55.7249 55.7926 55.9796 56.3823 56.4757 56.6485 56.7991 57.0499 57.1212 57.3385 57.5117 57.7229 57.8223 57.9264 58.1132 58.3759 58.7738 58.9079 59.0562 59.4236 59.5119 59.6479 59.7799 59.8476 60.0047 60.3904 60.4456 60.5863 61.0413 61.2311 61.4431 61.6434 61.7832 61.9264 62.0270 62.1445 62.5728 62.6867 62.9017 63.0776 63.5672 63.6063 63.9150 64.1634 64.3964 64.4522 64.5850 64.8091 64.9524 65.0990 65.3127 65.4933 65.7211 65.8342 66.0687 66.0992 66.3797 66.3850 66.6734 66.9088 67.0760 67.1341 67.3325 67.6755 67.8060 67.8869 68.0114 68.3352 68.6572 68.8807 69.0384 69.4088 69.7492 69.9663 69.9850 70.6739 71.2628 71.3345 71.8251 72.1999 72.5205 72.6858 72.7320 73.1390 73.3660 73.8212 74.0481 74.4387 74.5199 74.6812 74.8216 75.1081 75.3420 75.5197 75.5615 75.8344 76.1418 76.2294 76.7550 76.8703 76.9862 77.1274 77.3007 77.5298 77.6536 77.7634 77.8577 78.1293 78.2890 78.3381 78.7830 78.8111 78.9483 79.0468 79.2068 79.3529 79.4217 79.6684 79.8298 79.8941 80.2197 80.3815 80.5511 80.8133 80.8626 80.9586 81.2347 81.3932 81.5382 81.6719 81.7787 81.8689 81.9738 82.0641 82.2463 82.3801 82.4384 82.6147 82.7269 82.9079 82.9841 83.1909 83.2099 83.4008 83.5296 83.8551 83.9248 84.1194 84.2108 84.4288 84.6094 84.6702 84.7999 84.9576 85.0860 85.1125 85.2109 85.3850 85.5461 85.6419 85.9469 86.1432 86.2452 86.5037 86.7155 86.7779 86.9277 87.1132 87.3166 87.4709 87.5555 87.6348 87.9555 88.0100 88.0667 88.2796 88.4064 88.5238 88.6562 88.7419 88.8814 88.9630 89.1575 89.2360 89.4658 89.4931 89.6274 89.8603 89.9406 89.9526 90.0080 90.3496 90.4409 90.5860 90.8899 90.9261 91.1494 91.3079 91.4753 91.5685 91.8101 91.8930 92.0467 92.1518 92.3997 92.5380 92.6583 92.7384 92.8232 93.0218 93.1060 93.3353 93.5166 93.5651 93.9136 94.0386 94.1766 94.2050 94.3594 94.5361 94.6231 94.8584 95.0421 95.1238 95.2381 95.6268 95.6750 95.7144 95.9748 96.0942 96.3007 96.3685 96.6545 96.9127 96.9650 97.0766 97.2284 97.4092 97.5454 97.6704 97.8750 97.9727 98.1270 98.2992 98.4186 98.5038 98.8078 98.8507 99.1022 99.1906 99.3725 99.5478 99.8374 100.0280 100.0537 100.2356 100.4307 100.5608 100.7350 100.8630 101.1492 101.2758 101.3831 101.5155 101.6692 101.9396 102.3295 102.4504 102.6972 102.8936 102.9570 103.1603 103.2411 103.5495 103.8558 103.8905 104.1704 104.3691 104.4988 104.6807 104.7160 104.8778 105.0896 105.3008 105.5229 105.5699 105.8513 106.0084 106.1322 106.2630 106.3333 106.5548 106.6291 106.8239 106.9098 107.2294 107.2659 107.3710 107.4804 107.6998 108.0564 108.1844 108.2676 108.4861 108.7449 108.8159 108.9440 109.0652 109.2501 109.4085 109.5333 109.6814 109.9214 110.1654 110.2984 110.4862 110.7654 110.9371 111.0643 111.4553 111.6413 111.8164 111.9036 111.9860 112.2298 112.4542 112.6402 112.6724 112.9987 113.0576 113.2950 113.5139 113.6990 113.8463 114.0800 114.1322 114.2833 114.5989 114.6152 114.8995 115.0938 115.2778 115.5110 115.5247 115.8378 115.9168 116.1357 116.2187 116.4381 116.7346 116.8906 116.9824 117.3215 117.5369 117.6213 117.8189 117.9223 118.2548 118.6517 118.7730 118.9178 118.9841 119.1894 119.3118 119.4025 119.5369 119.8625 120.0691 120.1195 120.3389 120.5148 120.7617 120.9347 120.9376 121.0218 121.1919 121.3609 121.6082 121.9005 122.1812 122.6525 123.0027 123.0719 123.2957 123.6288 123.7561 124.3721 124.6088 125.0598 125.4313 125.6644 125.9774 126.1954 126.3582 126.5694 127.0611 127.3896 127.6160 127.8472 128.0017 128.3791 128.8361 129.0917 129.7835 129.8247 129.9773 130.1583 130.4800 130.5181 130.6423 131.0272 131.2640 131.5170 131.5939 131.7433 131.8002 131.9990 132.0595 132.2017 132.4548 132.5754 132.8766 133.2775 133.5117 133.6824 133.8816 134.2015 134.2706 134.6427 134.8514 135.2630 135.4348 135.6457 135.7702 136.2218 136.5559 136.6720 136.9521 137.2874 137.6039 137.6553 138.0113 138.0442 138.2870 138.5462 138.6179 138.6865 139.0107 139.3808 139.4322 139.7610 140.0964 140.1523 140.9422 141.5254 141.7750 142.1620 142.4694 142.7146 142.9338 143.2025 143.2258 143.3218 143.8705 144.2690 144.5653 144.6300 144.7744 145.2073 145.5496 146.0217 146.4397 146.7171 146.9475 147.2005 147.3439 147.7194 147.7683 147.9229 148.0188 148.2590 148.7393 148.8711 148.9819 149.2076 149.5221 149.6858 150.1866 150.3186 150.5641 150.8352 151.5037 151.7193 151.9867 152.0516 152.6664 153.4243 153.5117 153.9114 154.1707 154.5381 154.7551 154.9527 155.2033 155.7149 156.1562 156.3170 156.5813 156.6624 156.8663 157.0898 157.2752 157.3613 157.9586 158.0627 158.4198 158.6963 159.1476 159.6365 159.9283 160.3839 160.5630 161.0936 161.5809 162.1617 163.6416 165.2275 165.8511 166.0101 166.6223 167.3292 168.5419 169.3403 170.1085 170.9063 171.3131 172.2286 172.6412 173.0656 173.9453 174.4662 175.5624 176.9841 178.5017 180.0386 182.8763 183.2910 186.0755 188.4014 188.7779 189.3677 190.3554 190.8236 193.2949 194.8233 195.2458 196.7921 197.9886 201.0771 201.6603 204.4709 205.2610 206.5525 208.7388 221.5392 222.8058 223.1079 223.3961 224.6916 225.0013 227.1860 228.2932 229.5320 230.2946 294.7904 295.9140 297.2969 299.7506 312.4033 313.3365 614.3608 616.6675 625.9939 628.2957 628.6859 631.6474 632.0586 634.0404 634.3843 635.6980 636.5463 636.6559 639.1561 640.4527 643.2345 647.6375 649.0338 653.6896 654.4606 712.1515 716.8430 878.8745 883.2436 901.8295 1214.6214 1214.6960 1217.8689 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 Cl Cl O 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 -0.076503 -0.097679 -0.392258 -0.356355 -0.321074 0.127842 -0.347810 -0.400380 0.614454 0.138478 -0.142502 0.017535 -0.175432 -0.296146 -0.002400 -0.134398 -0.204036 -0.209396 0.278689 0.073469 0.059544 0.275943 -0.195203 -0.238590 -0.124288 -0.109443 0.067767 0.081324 0.138107 0.123652 0.106723 0.089497 0.094774 0.087824 0.095770 0.147624 0.128005 0.153420 0.163882 0.160215 0.157514 0.150382 0.146192 0.145266 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 Cl Cl O 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 17.0765 17.0977 8.3923 8.3564 8.3211 6.8722 7.3478 7.4004 5.3855 5.8615 6.1425 5.9825 6.1754 6.2961 6.0024 6.1344 6.2040 6.2094 5.7213 5.9265 5.9405 5.7241 6.1952 6.2386 6.1243 6.1094 5.9322 0.9187 0.8619 0.8763 0.8933 0.9105 0.9052 0.9122 0.9042 0.8524 0.8720 0.8466 0.8361 0.8398 0.8425 0.8496 0.8538 0.8547 17.0000 17.0000 8.0000 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 -0.0765 -0.0977 -0.3923 -0.3564 -0.3211 0.1278 -0.3478 -0.4004 0.6145 0.1385 -0.1425 0.0175 -0.1754 -0.2961 -0.0024 -0.1344 -0.2040 -0.2094 0.2787 0.0735 0.0595 0.2759 -0.1952 -0.2386 -0.1243 -0.1094 0.0678 0.0813 0.1381 0.1237 0.1067 0.0895 0.0948 0.0878 0.0958 0.1476 0.1280 0.1534 0.1639 0.1602 0.1575 0.1504 0.1462 0.1453 1.2437 1.2059 1.9828 2.0143 2.0892 3.3465 2.8852 3.0344 3.7991 3.8605 3.8915 3.9318 3.6278 3.9809 3.9687 3.9027 4.1054 3.9946 3.7921 4.0531 4.0523 3.7032 3.9698 4.0429 3.9586 3.9473 3.8473 0.9989 1.0092 1.0257 0.9941 1.0016 1.0046 1.0054 1.0047 1.0297 1.0265 0.9993 1.0000 0.9960 0.9950 1.0047 1.0031 1.0021 1.2437 1.2059 1.9828 2.0143 2.0892 3.3465 2.8852 3.0344 3.7991 3.8605 3.8915 3.9318 3.6278 3.9809 3.9687 3.9027 4.1054 3.9946 3.7921 4.0531 4.0523 3.7032 3.9698 4.0429 3.9586 3.9473 3.8473 0.9989 1.0092 1.0257 0.9941 1.0016 1.0046 1.0054 1.0047 1.0297 1.0265 0.9993 1.0000 0.9960 0.9950 1.0047 1.0031 1.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0727 1.0055 0.9496 0.9149 1.0377 0.9547 0.9837 0.9117 1.0565 0.8725 1.3420 1.6375 1.5902 1.3756 0.8570 0.9212 0.9441 0.9562 0.9899 1.0167 0.9853 0.9775 0.9970 1.3009 1.2784 0.9881 0.9883 0.9938 1.4666 1.4912 0.9736 1.4078 0.9669 1.3511 0.9637 0.9571 0.9639 1.3549 1.3959 1.4368 0.9705 1.4302 0.9824 1.3735 0.9746 1.3714 0.9782 0 14 1 26 2 8 2 9 3 8 3 11 4 18 4 21 5 6 5 10 5 19 6 20 7 19 7 20 8 10 8 12 9 11 9 13 9 27 10 28 10 29 11 30 11 31 12 14 12 15 13 32 13 33 13 34 14 16 15 17 15 35 16 18 16 36 17 18 17 37 19 38 20 39 21 22 21 23 22 24 22 40 23 25 23 41 24 26 24 42 25 26 25 43 -0.025304877 -2044.723033990836 24.28901 -23.67107 0.61793 1.98748 -0.20956 1.77792 -8.97218 8.71089 -0.26129 1.90029 4.83016