Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S O O O O O O O N N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1 2 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 419.6930999999998 AuxInfo=1/0/N:19,27,28,25,26,23,24,17,18,16,20,22,21,1,14,15,13,12,11,10,6,7,3,4,8,9,5,2/E:(2,3)(6,7)(15,16)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.2,21.1,22.1,23.1,24.1/rA:43ClSO1O1OO1O1OONNN2NN2N2C3C3C3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;;s2;s10;;;;s2s10;s16;s1s12s17;s10;s5s6s17;s7s11s13;s13s14s15;s8s14;s9s15;s5;s23s24;s8;s9;s11;s19;s19;s19;s13;s25;s25;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 1541 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 224 Dim 1100 ENuc 3261.0994732849 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 2.452e-05 Time for diagonalization 0.396 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.275 sec Total time needed 0.675 sec 17 16 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 419.6930999999998 AuxInfo=1/0/N:19,27,28,25,26,23,24,17,18,16,20,22,21,1,14,15,13,12,11,10,6,7,3,4,8,9,5,2/E:(2,3)(6,7)(15,16)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.2,21.1,22.1,23.1,24.1/rA:43ClSO1O1OO1O1OONNN2NN2N2C3C3C3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;;s2;s10;;;;s2s10;s16;s1s12s17;s10;s5s6s17;s7s11s13;s13s14s15;s8s14;s9s15;s5;s23s24;s8;s9;s11;s19;s19;s19;s13;s25;s25;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 419.6930999999998 AuxInfo=1/0/N:19,27,28,25,26,23,24,17,18,16,20,22,21,1,14,15,13,12,11,10,6,7,3,4,8,9,5,2/E:(2,3)(6,7)(15,16)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.2,21.1,22.1,23.1,24.1/rA:43ClSO1O1OO1O1OONNN2NN2N2C3C3C3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;;s2;s10;;;;s2s10;s16;s1s12s17;s10;s5s6s17;s7s11s13;s13s14s15;s8s14;s9s15;s5;s23s24;s8;s9;s11;s19;s19;s19;s13;s25;s25;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl S O N C H 2.3800 2.4900 1.6280 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! ( 0.3s) GEPOL surface points 1574 GEPOL Volume 2783.4089 GEPOL Surface-area 1361.8328 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -2218.08556697 3261.09947328 -5479.18504025 -9533.30555110 4054.12051085 -0.03309741 -4429.34006846 2211.25450150 2.00308923 112.000238647213 112.000238647213 224.000477294426 -164.129441692309 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.7317 -2427.0247 -524.9805 -524.8331 -524.7885 -523.9682 -523.9453 -523.3161 -523.2326 -395.8287 -394.0060 -393.9939 -393.8476 -392.7861 -392.6010 -284.2444 -283.7778 -283.3361 -282.9662 -282.8989 -282.4646 -282.2195 -280.9643 -280.9253 -280.8875 -280.8864 -280.6498 -279.7490 -261.0304 -224.6048 -199.8778 -199.6312 -199.6177 -168.9654 -168.9150 -168.8743 -34.5628 -33.9660 -33.3904 -33.3314 -33.2217 -32.9109 -31.4226 -31.3125 -31.1520 -29.3016 -28.6444 -28.0990 -27.7946 -26.2834 -25.9645 -25.1152 -23.8878 -23.4493 -22.8849 -22.4115 -22.2263 -21.8327 -20.9821 -20.5932 -20.0859 -19.1385 -18.9721 -18.8420 -18.4416 -18.0942 -17.8017 -17.3454 -17.1110 -17.0360 -16.7592 -16.6844 -16.4309 -16.3334 -16.3106 -15.9626 -15.9321 -15.8154 -15.8098 -15.6301 -15.2653 -15.1490 -14.6768 -14.6414 -14.4304 -14.3253 -14.0324 -13.7943 -13.6968 -13.2380 -12.9435 -12.8011 -12.7698 -12.7558 -12.6137 -12.5323 -12.4410 -12.4355 -12.0819 -11.8828 -11.6764 -11.4487 -11.3395 -11.1931 -10.9942 -10.8011 -10.6994 -10.4422 -10.3437 -10.2037 -9.6889 -8.9449 0.2944 1.0672 1.6193 1.7931 2.7952 2.9232 3.2072 3.6409 3.7831 3.9134 3.9493 4.1225 4.2341 4.4105 4.4505 4.4856 4.7701 4.8411 4.9910 5.1278 5.1352 5.3157 5.3976 5.4811 5.5394 5.5574 5.7349 5.8065 5.8605 5.9079 6.1217 6.2271 6.3159 6.5469 6.8585 6.9570 7.0064 7.2958 7.3569 7.4743 7.7181 7.7667 7.8892 7.9676 8.0937 8.1227 8.2319 8.3447 8.5429 8.6446 8.8406 8.8861 8.9088 9.0728 9.1319 9.3193 9.4424 9.6788 9.7426 9.8925 9.9552 10.1487 10.2907 10.3498 10.4451 10.5704 10.6393 10.7260 10.9308 11.0974 11.1790 11.2477 11.4124 11.4687 11.5753 11.6188 11.7954 11.9734 11.9941 12.0907 12.2115 12.2582 12.3655 12.4132 12.5970 12.7538 12.7766 12.8939 13.0081 13.1203 13.1401 13.3706 13.4175 13.4259 13.5882 13.6622 13.9360 13.9880 14.1292 14.1733 14.2054 14.2602 14.4558 14.5240 14.5771 14.6826 14.7843 14.8962 14.9827 15.0410 15.1220 15.2580 15.2955 15.5322 15.6352 15.7926 15.8381 15.9389 16.0145 16.1825 16.2468 16.3613 16.4420 16.5670 16.6490 16.8098 17.0425 17.1406 17.2483 17.6487 17.7352 17.7796 17.9557 18.1250 18.2154 18.3610 18.5579 18.6125 18.6923 18.9078 18.9651 19.0937 19.2037 19.3672 19.5153 19.5916 19.7665 19.8740 19.9344 20.0598 20.1411 20.1654 20.2352 20.5824 20.6356 20.8628 20.8920 21.0896 21.1663 21.2696 21.4062 21.6424 21.7065 21.7179 22.0113 22.1005 22.1716 22.2690 22.5859 22.7087 22.7638 23.0289 23.1685 23.3528 23.5068 23.5857 23.7529 23.8844 23.9360 24.1309 24.3547 24.3658 24.4522 24.8153 24.8722 25.0456 25.1733 25.3588 25.5171 25.5559 25.8786 25.9293 26.1636 26.3683 26.4933 26.7065 26.7953 26.9285 27.0846 27.2302 27.3946 27.6268 27.7219 27.7872 27.9342 28.1014 28.1505 28.4258 28.5098 28.6206 28.6641 29.0775 29.1170 29.2595 29.3580 29.5222 29.6596 29.7899 29.9306 29.9866 30.2488 30.5651 30.6103 30.7429 30.8744 31.0608 31.5156 31.7105 31.7629 31.9314 31.9444 32.0440 32.1928 32.3338 32.5018 32.7215 32.8753 32.9419 32.9974 33.2122 33.4092 33.4850 33.5488 33.7098 33.9860 34.1244 34.5290 34.6749 34.7342 34.8612 35.0835 35.3384 35.5724 35.7094 35.9876 36.2255 36.5205 36.6403 36.7854 36.9420 37.2354 37.4376 37.4885 37.8554 37.9349 38.1251 38.4383 38.5429 38.6713 38.7482 38.9470 39.1206 39.2274 39.3806 39.7699 39.9191 40.0733 40.1525 40.3448 40.4324 40.7040 40.8548 41.0626 41.2452 41.3430 41.4229 41.5685 41.7767 41.8741 41.9327 42.0777 42.1451 42.2648 42.5158 42.6527 42.6685 42.7154 42.8313 43.1311 43.2503 43.3551 43.4884 43.8279 43.9075 44.1190 44.1796 44.2308 44.3016 44.5930 44.7053 44.8260 45.0589 45.1478 45.2573 45.4139 45.5263 45.7927 46.0094 46.1600 46.3237 46.5514 46.6486 46.7066 47.1111 47.2258 47.3176 47.6058 47.7475 47.8677 48.1191 48.2745 48.4252 48.6086 48.6992 48.8455 49.2710 49.5828 49.8136 49.8433 50.0416 50.2113 50.3194 50.6302 50.8029 51.0303 51.1723 51.3555 51.6738 51.8612 51.9938 52.1109 52.2182 52.4087 52.6840 52.7463 53.0925 53.2274 53.2807 53.3876 53.4985 53.5463 53.7192 53.9637 54.1235 54.4991 54.6987 55.0372 55.1016 55.3335 55.5788 55.6415 56.1602 56.2808 56.4191 56.6620 56.7577 57.1502 57.2224 57.3497 57.5506 57.6612 57.9277 58.0047 58.2053 58.4539 58.8728 59.1246 59.1578 59.3810 59.6744 59.8830 60.1328 60.2396 60.6183 60.9291 61.1365 61.4272 61.5782 61.8497 62.0683 62.1319 62.3284 62.7907 62.8775 62.9548 63.3629 63.5194 63.6896 64.0087 64.1718 64.2882 64.4233 64.6186 64.7465 65.1119 65.4189 65.4634 65.8027 65.9241 66.1529 66.4383 66.5575 66.8155 66.8895 67.2859 67.6116 67.6760 67.7390 67.9268 68.1615 68.3883 68.4627 68.7302 69.0321 69.0741 69.3239 69.5973 69.7430 70.1653 70.2704 70.5380 70.6445 70.7506 71.1963 71.5270 71.7754 71.9763 72.2882 72.4048 72.5818 72.6336 72.7214 72.9521 73.4547 73.8916 74.0498 74.1182 74.4952 75.0667 75.4555 75.6182 76.1355 76.2544 76.3118 76.4709 76.5952 76.7923 77.2991 77.4574 77.6681 77.8059 77.9519 78.3081 78.4047 78.6307 78.7783 78.7929 78.8829 78.9085 78.9656 79.1042 79.3698 79.5406 79.7178 79.7354 79.8853 80.0693 80.2065 80.3342 80.4652 80.6941 80.9490 81.0296 81.1871 81.2769 81.5674 81.6185 81.9932 82.0806 82.2326 82.2940 82.4030 82.6187 82.7896 82.8965 83.0339 83.1359 83.2224 83.5272 83.6423 83.7214 83.7825 83.9543 84.0898 84.1325 84.3749 84.4644 84.5035 84.6647 85.0336 85.0915 85.2613 85.4466 85.7999 85.9901 86.1413 86.2576 86.3063 86.3542 86.6512 86.8231 86.9382 87.0175 87.1893 87.3278 87.3500 87.4992 87.6129 87.7831 87.9752 88.1012 88.2084 88.2812 88.3759 88.5688 88.7234 88.8150 89.1401 89.4701 89.6796 89.9190 90.0805 90.3815 90.4874 90.7088 90.8379 91.3324 91.6187 91.6735 91.7943 91.9683 92.1307 92.3603 92.4118 92.4479 92.5558 92.6859 92.7783 92.8840 92.9508 93.1387 93.2656 93.2958 93.4826 93.6849 93.8277 93.8851 93.9837 94.2045 94.4523 94.6374 94.7623 95.0074 95.1882 95.2840 95.5476 95.5718 95.6900 95.7891 95.8260 96.0550 96.3751 96.5816 96.7137 96.8605 96.9908 97.0923 97.1916 97.4844 97.5971 97.6036 97.7696 97.8151 97.8932 97.9354 98.2042 98.5243 98.5530 98.8497 98.9915 99.3405 99.5594 99.7783 100.0596 100.1484 100.4469 100.8644 101.1423 101.3687 101.7226 101.8078 102.1074 102.6702 102.7900 102.8914 102.9508 102.9988 103.2539 103.6505 103.7630 103.9618 104.2303 104.2810 104.4391 104.7088 104.7411 104.8652 105.1076 105.5357 105.7643 106.0021 106.0888 106.5568 106.6371 106.7605 106.8797 106.9168 107.0745 107.4585 107.6272 107.7028 108.3768 108.5086 108.9509 109.1108 109.4487 109.5377 109.5803 109.9082 110.0615 110.3570 110.4497 110.5132 111.0317 111.2353 111.3389 111.5914 111.7730 111.9441 112.1212 112.2174 112.4427 112.6300 112.9037 112.9799 113.3911 113.6596 113.9200 114.0073 114.1150 114.2213 114.2814 114.3937 114.4739 114.8128 115.0192 115.1161 115.2196 115.2974 115.6568 115.8338 116.1745 116.3567 116.4748 116.6051 116.8926 117.3585 117.5379 117.7617 118.0664 118.2924 118.3118 118.3923 118.7219 119.1582 119.4641 119.6600 120.0062 120.0664 120.3284 120.6585 121.1206 121.4029 121.8417 122.0265 122.5385 122.9553 123.4352 123.5630 123.8498 123.9837 124.4695 124.5941 124.7937 125.1199 125.5125 125.6385 125.8620 126.2701 126.4323 126.7122 126.8427 127.0346 127.5732 127.8649 128.5016 128.7008 128.8975 128.9984 129.4325 129.5483 130.0914 130.2613 130.5886 130.7554 130.8470 131.3757 131.6866 132.5371 132.6291 132.8337 133.0715 133.3792 133.6512 133.7316 133.8082 134.3782 135.1177 135.4300 135.6094 135.6806 135.7986 136.5683 136.7406 137.0087 137.3480 137.5446 137.9107 138.1438 138.6685 138.7493 139.0221 139.3510 139.4588 139.8190 139.9814 140.0573 140.1202 140.3035 140.5673 140.8067 141.1700 141.3071 141.4210 141.5397 141.5941 141.7887 141.8985 142.0392 142.2065 142.2347 142.3913 142.5339 142.6358 142.7880 142.9538 143.2612 143.4755 143.5706 143.6702 143.8214 143.8298 143.9814 144.1443 144.2428 144.4508 144.6102 144.7028 144.7116 145.0416 145.4844 145.8785 146.1561 146.2046 146.2514 146.3112 146.5068 146.7590 146.9266 147.0072 147.4490 147.4992 147.5802 147.7339 147.8730 148.1107 148.3636 148.5793 148.9134 149.0164 149.3136 149.4267 149.7020 150.0172 150.2295 150.5500 150.7551 151.0618 151.6775 151.8190 152.2492 152.5242 152.5946 152.6753 152.9660 153.3329 153.6347 153.8436 153.9527 154.1762 154.3431 154.8426 154.9007 154.9664 155.0223 155.1588 155.1952 155.4528 155.8623 156.1252 156.2029 156.7106 157.0848 157.5773 158.0955 158.2644 158.6830 158.8953 159.4141 160.4649 160.6747 160.9110 161.0807 161.1728 162.4500 163.5544 163.6407 164.0466 164.4865 164.8344 165.4821 166.5511 167.0846 167.4311 168.1704 168.2894 168.4301 168.5196 170.5673 170.8443 171.4533 172.1910 172.5322 172.6489 173.1508 173.6181 174.5506 175.3332 176.2443 176.3210 176.6660 176.8607 177.2811 177.6507 178.4145 179.1155 179.3531 180.3038 181.8390 182.4179 183.4874 184.7668 184.8529 185.0595 185.5898 185.6468 186.0174 186.3968 186.6766 187.3177 187.7610 188.2043 188.4845 188.5317 188.9161 190.0740 190.9858 191.1110 191.4726 191.6617 191.9549 193.0633 193.1455 195.4576 196.0596 196.3182 196.5164 197.0640 200.3955 201.0427 201.0788 201.3234 205.0348 205.7480 206.0214 206.2770 207.1227 214.1662 216.5259 221.4173 222.9021 223.4819 226.6201 229.3702 260.1034 264.5368 276.6064 294.6344 297.0088 312.3116 618.7157 621.3780 630.1408 632.1777 635.2990 638.9571 641.5841 641.8196 644.0122 645.5460 645.8293 646.4433 647.8608 648.6303 713.9844 881.0284 887.9311 892.4805 895.0132 899.3648 906.5087 1192.6359 1198.9436 1199.5446 1201.3438 1206.9802 1207.9385 1209.6321 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S O O O O O O O N N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.023880 0.877164 -0.479160 -0.480273 -0.268096 -0.449631 -0.460697 -0.291823 -0.288954 0.190408 -0.196143 -0.283081 -0.135082 -0.424553 -0.417173 -0.076600 -0.111331 0.080554 -0.151702 0.489293 0.370160 0.364475 0.415044 0.417845 -0.127013 -0.324583 -0.115967 -0.128727 0.225230 0.129379 0.134252 0.117640 0.190544 0.119228 0.127450 0.118058 0.144413 0.112729 0.113580 0.131658 0.138307 0.114292 0.112762 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S O O O O O O O N N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 17.0239 15.1228 8.4792 8.4803 8.2681 8.4496 8.4607 8.2918 8.2890 6.8096 7.1961 7.2831 7.1351 7.4246 7.4172 6.0766 6.1113 5.9194 6.1517 5.5107 5.6298 5.6355 5.5850 5.5822 6.1270 6.3246 6.1160 6.1287 0.7748 0.8706 0.8657 0.8824 0.8095 0.8808 0.8725 0.8819 0.8556 0.8873 0.8864 0.8683 0.8617 0.8857 0.8872 17.0000 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0239 0.8772 -0.4792 -0.4803 -0.2681 -0.4496 -0.4607 -0.2918 -0.2890 0.1904 -0.1961 -0.2831 -0.1351 -0.4246 -0.4172 -0.0766 -0.1113 0.0806 -0.1517 0.4893 0.3702 0.3645 0.4150 0.4178 -0.1270 -0.3246 -0.1160 -0.1287 0.2252 0.1294 0.1343 0.1176 0.1905 0.1192 0.1275 0.1181 0.1444 0.1127 0.1136 0.1317 0.1383 0.1143 0.1128 1.2898 5.8938 2.0224 2.0191 2.1523 2.0399 2.0544 2.1308 2.1407 3.3855 3.0917 2.8670 3.1853 2.9685 2.9725 4.0402 3.7268 4.2821 3.8443 4.1067 4.3986 4.2524 4.0252 3.9948 3.8705 3.9337 3.8498 3.8421 1.0528 1.0020 0.9915 1.0079 1.0181 0.9935 0.9960 0.9924 1.0167 0.9960 0.9953 0.9935 0.9954 0.9922 0.9998 1.2898 5.8938 2.0224 2.0191 2.1523 2.0399 2.0544 2.1308 2.1407 3.3855 3.0917 2.8670 3.1853 2.9685 2.9725 4.0402 3.7268 4.2821 3.8443 4.1067 4.3986 4.2524 4.0252 3.9948 3.8705 3.9337 3.8498 3.8421 1.0528 1.0020 0.9915 1.0079 1.0181 0.9935 0.9960 0.9924 1.0167 0.9960 0.9953 0.9935 0.9954 0.9922 0.9998 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.2440 1.8792 1.8879 1.0254 0.9035 1.2472 0.8712 1.8369 1.9428 1.1979 0.8697 1.2059 0.8672 1.0719 1.3469 0.8801 1.1423 0.8721 0.1422 1.5894 1.1625 1.1062 0.9322 1.5109 1.3324 1.4406 1.2951 0.1089 1.4068 1.2938 0.9883 0.9691 0.9676 0.9729 1.3782 1.3930 0.9796 0.9800 0.9811 0.9771 0.9782 0.9785 0.9815 0.9833 0.9782 0.9726 0 17 1 2 1 3 1 10 1 15 4 19 4 24 5 19 6 20 7 22 7 26 8 23 8 27 9 11 9 15 9 18 10 20 10 28 11 15 11 17 12 20 12 21 12 32 13 21 13 22 14 21 14 23 14 28 15 16 16 17 16 19 18 29 18 30 18 31 22 25 23 25 24 33 24 34 24 35 25 36 26 37 26 38 26 39 27 40 27 41 27 42 -0.025079730 -2218.110646694923 -21.39153 19.66570 -1.72582 0.74778 0.61994 1.36772 2.70985 -1.52156 1.18829 2.50223 6.36016