Orca 5.0.2 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 Cl Cl O O O O 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 2 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 5 377.11359999999974 AuxInfo=1/0/N:26,25,8,9,10,11,18,20,17,22,19,16,12,13,21,23,14,15,24,1,2,7,3,4,6,5/E:(3,4)(5,6)(13,14)(17,18)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:43nClClO1O1OO1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s3s7s12;s4s7s13;s7;s16;s16;s17;s18;s1s19s20;s19;s2s22;s5s6s23;s5;s25;s10;s10;s11;s11;s8;s8;s9;s9;s17;s18;s20;s22;s25;s25;s26;s26;s26;/rC:-2.8136,3.2389,-.4617;-1.8226,-1.8161,-1.3894;3.3472,1.6822,1.7316;2.0655,-1.139,-1.5973;-5.0585,-.7679,.4421;-4.4401,-2.672,-.5517;2.3484,.4419,.0612;6.587,-1.411,.9162;6.4455,-1.763,-.5641;5.8436,-.1222,1.2713;4.987,-2.0098,-.9533;4.514,-.1194,.6133;4.1348,-.9527,-.3559;3.389,.7998,.915;2.7423,-.6228,-.7475;1.1133,1.1113,-.0403;-.0665,.3989,.0993;1.0817,2.4763,-.2948;-1.3031,1.0275,-.0395;-.135,3.1256,-.3986;-1.3103,2.4044,-.277;-2.5634,.3008,.1105;-2.881,-.8938,-.3926;-4.2022,-1.5522,-.18;-6.3846,-1.2775,.6838;-7.2058,-.1611,1.2739;6.4086,.7558,.9412;5.7351,-.0185,2.3535;4.6506,-2.9893,-.5979;4.8677,-2.027,-2.0392;6.1921,-2.2319,1.5213;7.6408,-1.3087,1.1789;6.8452,-.9457,-1.1713;7.0413,-2.6462,-.7983;-.0261,-.6514,.3504;1.9981,3.0364,-.4237;-.1643,4.1887,-.5934;-3.3349,.7988,.6855;-6.8175,-1.6237,-.2564;-6.3252,-2.128,1.366;-7.2762,.6891,.5947;-8.2172,-.5258,1.4542;-6.8019,.1834,2.226; 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 functions 1465 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 204 Dim 1066 ENuc 2534.0263911795 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 6.619e-06 Time for diagonalization 0.411 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.190 sec Total time needed 0.606 sec 17 17 8 8 8 8 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 1 377.11359999999974 AuxInfo=1/0/N:26,25,8,9,10,11,18,20,17,22,19,16,12,13,21,23,14,15,24,1,2,7,3,4,6,5/E:(3,4)(5,6)(13,14)(17,18)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:43nClClO1O1OO1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s3s7s12;s4s7s13;s7;s16;s16;s17;s18;s1s19s20;s19;s2s22;s5s6s23;s5;s25;s10;s10;s11;s11;s8;s8;s9;s9;s17;s18;s20;s22;s25;s25;s26;s26;s26;/rC:-2.8136,3.2389,-.4617;-1.8226,-1.8161,-1.3894;3.3472,1.6822,1.7316;2.0655,-1.139,-1.5973;-5.0585,-.7679,.4421;-4.4401,-2.672,-.5517;2.3484,.4419,.0612;6.587,-1.411,.9162;6.4455,-1.763,-.5641;5.8436,-.1222,1.2713;4.987,-2.0098,-.9533;4.514,-.1194,.6133;4.1348,-.9527,-.3559;3.389,.7998,.915;2.7423,-.6228,-.7475;1.1133,1.1113,-.0403;-.0665,.3989,.0993;1.0817,2.4763,-.2948;-1.3031,1.0275,-.0395;-.135,3.1256,-.3986;-1.3103,2.4044,-.277;-2.5634,.3008,.1105;-2.881,-.8938,-.3926;-4.2022,-1.5522,-.18;-6.3846,-1.2775,.6838;-7.2058,-.1611,1.2739;6.4086,.7558,.9412;5.7351,-.0185,2.3535;4.6506,-2.9893,-.5979;4.8677,-2.027,-2.0392;6.1921,-2.2319,1.5213;7.6408,-1.3087,1.1789;6.8452,-.9457,-1.1713;7.0413,-2.6462,-.7983;-.0261,-.6514,.3504;1.9981,3.0364,-.4237;-.1643,4.1887,-.5934;-3.3349,.7988,.6855;-6.8175,-1.6237,-.2564;-6.3252,-2.128,1.366;-7.2762,.6891,.5947;-8.2172,-.5258,1.4542;-6.8019,.1834,2.226; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 377.11359999999974 AuxInfo=1/0/N:26,25,8,9,10,11,18,20,17,22,19,16,12,13,21,23,14,15,24,1,2,7,3,4,6,5/E:(3,4)(5,6)(13,14)(17,18)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:43nClClO1O1OO1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s3s7s12;s4s7s13;s7;s16;s16;s17;s18;s1s19s20;s19;s2s22;s5s6s23;s5;s25;s10;s10;s11;s11;s8;s8;s9;s9;s17;s18;s20;s22;s25;s25;s26;s26;s26;/rC:-2.8136,3.2389,-.4617;-1.8226,-1.8161,-1.3894;3.3472,1.6822,1.7316;2.0655,-1.139,-1.5973;-5.0585,-.7679,.4421;-4.4401,-2.672,-.5517;2.3484,.4419,.0612;6.587,-1.411,.9162;6.4455,-1.763,-.5641;5.8436,-.1222,1.2713;4.987,-2.0098,-.9533;4.514,-.1194,.6133;4.1348,-.9527,-.3559;3.389,.7998,.915;2.7423,-.6228,-.7475;1.1133,1.1113,-.0403;-.0665,.3989,.0993;1.0817,2.4763,-.2948;-1.3031,1.0275,-.0395;-.135,3.1256,-.3986;-1.3103,2.4044,-.277;-2.5634,.3008,.1105;-2.881,-.8938,-.3926;-4.2022,-1.5522,-.18;-6.3846,-1.2775,.6838;-7.2058,-.1611,1.2739;6.4086,.7558,.9412;5.7351,-.0185,2.3535;4.6506,-2.9893,-.5979;4.8677,-2.027,-2.0392;6.1921,-2.2319,1.5213;7.6408,-1.3087,1.1789;6.8452,-.9457,-1.1713;7.0413,-2.6462,-.7983;-.0261,-.6514,.3504;1.9981,3.0364,-.4237;-.1643,4.1887,-.5934;-3.3349,.7988,.6855;-6.8175,-1.6237,-.2564;-6.3252,-2.128,1.366;-7.2762,.6891,.5947;-8.2172,-.5258,1.4542;-6.8019,.1834,2.226; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 2462 GEPOL Volume 2672.0617 GEPOL Surface-area 1462.2386 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -2010.48766988 2534.02639118 -4544.51406106 -7794.76020258 3250.24614152 -0.03414432 -4015.08900725 2004.60133737 2.00293641 101.999878617557 101.999878617557 203.999757235114 -146.363913138416 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4990 -2765.4447 -524.8763 -523.5950 -523.5925 -523.2912 -394.0246 -283.7094 -283.3486 -283.3434 -281.8920 -281.8265 -281.3676 -281.1689 -280.8051 -280.7468 -280.4753 -280.4514 -280.3428 -280.2794 -280.2532 -279.7924 -279.7854 -279.4849 -279.4795 -279.3144 -260.7721 -260.7165 -199.6066 -199.5563 -199.3742 -199.3618 -199.3198 -199.2992 -33.8848 -32.9546 -32.3974 -31.3676 -29.9493 -28.1898 -27.4864 -27.0502 -26.2114 -25.1564 -24.6881 -24.5425 -23.8910 -23.5773 -23.1388 -21.5842 -21.2643 -21.0926 -20.4124 -19.8543 -19.6573 -19.3874 -18.5274 -18.2169 -17.8663 -17.3997 -17.2275 -16.6513 -16.5146 -16.3648 -16.2224 -15.9837 -15.9406 -15.3603 -15.2979 -15.1191 -14.8388 -14.7274 -14.6432 -14.4883 -14.4340 -14.0379 -13.9745 -13.8885 -13.7524 -13.6253 -13.2515 -13.2229 -13.1076 -13.0035 -12.9595 -12.3653 -12.3415 -12.2955 -11.6531 -11.6119 -11.4637 -11.4434 -11.3536 -11.1702 -10.9182 -10.8826 -10.7511 -10.5023 -10.2603 -9.8509 -9.2964 -8.8809 -0.4133 -0.1124 1.1121 1.7985 2.8274 3.1468 3.2470 3.5150 3.5562 3.9047 4.0736 4.1710 4.2905 4.4056 4.4721 4.4800 4.7078 4.9035 5.0428 5.1401 5.2666 5.2919 5.3498 5.4926 5.7045 5.8302 5.8801 5.9206 6.0831 6.1899 6.4254 6.4717 6.5363 6.7679 6.8624 7.0565 7.1787 7.2595 7.4029 7.5221 7.5702 7.6562 7.7947 7.9014 8.0859 8.1134 8.1967 8.2430 8.3655 8.4491 8.7296 8.7945 8.8538 8.9451 8.9930 9.0508 9.3363 9.4407 9.4823 9.7015 9.7812 9.8038 9.9562 10.1785 10.2052 10.3847 10.4626 10.5862 10.6779 10.7022 10.7180 10.8210 11.1406 11.2198 11.3441 11.5231 11.6626 11.8212 11.9298 12.0325 12.0643 12.2509 12.2907 12.3734 12.4513 12.5948 12.6465 12.8582 12.9567 12.9703 13.1437 13.1746 13.3162 13.4482 13.4990 13.5259 13.5720 13.6226 13.6515 13.7197 13.9055 13.9296 14.0118 14.1784 14.2323 14.3286 14.3968 14.4546 14.5838 14.6672 14.6890 14.7746 14.8223 14.9437 15.0377 15.2414 15.4317 15.4853 15.5182 15.5950 15.6246 15.8264 15.9398 16.0506 16.1078 16.2601 16.4628 16.6987 16.7975 16.8451 17.0776 17.1584 17.2660 17.3313 17.4079 17.6896 17.7789 17.8807 17.9943 18.2540 18.3641 18.5885 18.6616 18.7658 18.9285 18.9330 19.1957 19.3973 19.4711 19.6315 19.9846 20.1131 20.2367 20.2729 20.6193 20.6445 20.8515 21.0011 21.1416 21.2000 21.2808 21.3992 21.7139 21.8624 22.0349 22.1154 22.1990 22.3907 22.6149 22.7494 22.9064 23.0286 23.1286 23.2429 23.2845 23.4403 23.4800 23.5507 23.6130 23.7688 23.8277 24.0378 24.0963 24.2611 24.5668 24.6647 24.8225 24.9064 25.1655 25.1800 25.3572 25.5615 25.5972 25.7416 25.9356 26.1450 26.2801 26.3640 26.4965 26.6820 26.8149 26.9851 27.0568 27.2414 27.4059 27.4817 27.7121 27.9278 28.0691 28.1462 28.4993 28.5973 28.7940 28.9097 29.1339 29.2552 29.4599 29.7592 29.7933 29.9705 30.3406 30.3619 30.4513 30.5786 30.6505 30.7410 30.7847 31.0735 31.1174 31.3030 31.3923 31.6915 31.8793 31.9703 32.1701 32.2944 32.5652 32.6349 32.7805 32.9466 33.1718 33.2767 33.4422 33.5572 33.6122 33.7857 33.8427 33.9935 34.0883 34.2672 34.4131 34.5146 34.6705 34.7988 34.9597 35.2546 35.2635 35.5616 35.7012 35.7903 35.9831 36.2583 36.4979 36.5772 36.7000 36.8249 37.1024 37.2363 37.3382 37.4764 37.6370 37.8912 38.0000 38.0803 38.3707 38.4113 38.5885 38.8305 38.9588 39.1565 39.2143 39.3773 39.8308 40.2641 40.3343 40.4345 40.4806 40.7191 40.8935 41.0274 41.0982 41.3912 41.4979 41.5342 41.7154 41.8887 42.0324 42.2341 42.3209 42.4066 42.4866 42.5559 42.7941 42.9305 42.9847 43.0264 43.2818 43.4581 43.5984 43.7649 43.7821 43.8335 43.9646 44.2283 44.6110 44.7591 44.8563 44.9976 45.1783 45.3841 45.4498 45.5917 45.9041 46.2881 46.5371 46.6557 46.7135 46.9602 47.1164 47.1697 47.3064 47.3645 47.7207 47.8885 48.0465 48.1067 48.2203 48.4101 48.6267 48.9424 49.1849 49.8799 49.9171 50.0171 50.2079 50.3004 50.4881 50.5966 50.7604 50.8538 51.0766 51.3423 51.4607 51.7069 51.8194 51.8732 51.9923 52.3189 52.5237 52.6148 52.8858 52.9248 53.2391 53.3036 53.3916 53.6702 53.9732 54.1851 54.3886 54.7028 54.9532 55.0316 55.5563 55.6256 55.6525 55.9910 56.3193 56.4171 56.6867 56.8528 56.9482 57.1459 57.3077 57.7192 58.0060 58.2800 58.4836 58.6433 58.6605 58.9467 59.1250 59.2636 59.5981 59.7265 59.9540 60.0869 60.2296 60.3801 60.5032 60.6042 60.6956 60.9209 61.3039 61.7667 62.0772 62.2246 62.4314 62.5944 62.7492 62.8012 62.8881 62.9776 63.0747 63.2012 63.4028 63.6322 63.8363 64.1617 64.4171 64.5283 64.9213 64.9708 65.1059 65.2648 65.4474 65.5447 65.7875 66.1609 66.3211 66.4466 66.5786 66.6918 67.0083 67.0671 67.8695 67.9983 68.1673 68.2233 68.4770 68.8176 69.2039 69.2933 69.8787 70.2040 70.4260 70.4512 70.9506 71.0644 71.2904 71.4677 71.7383 71.8709 71.8927 72.0792 72.3939 72.6693 72.8387 73.2173 73.5368 73.6037 73.9545 74.1813 74.2484 74.6000 74.9345 75.1768 75.4039 75.6289 75.9046 75.9757 76.2386 76.5530 76.6978 77.0378 77.0643 77.2387 77.5032 77.5690 77.8216 78.0337 78.2700 78.3467 78.6416 78.9700 79.0520 79.2115 79.2954 79.3912 79.5309 79.6129 79.9192 80.0583 80.2655 80.4384 80.6436 80.6900 80.7997 80.8086 81.1861 81.2655 81.4335 81.5323 81.6123 81.7210 81.8685 82.3442 82.5529 82.6339 82.6530 82.9112 82.9904 83.2203 83.2901 83.5383 83.5932 83.9718 84.0494 84.1279 84.2292 84.4368 84.4760 84.5468 84.7420 84.9123 85.0273 85.1572 85.2769 85.4318 85.7269 85.7684 85.9583 86.0385 86.2331 86.4028 86.6028 86.7445 86.8120 86.9758 87.1453 87.2371 87.4626 87.4836 87.7885 87.8670 88.0353 88.1521 88.2280 88.4593 88.5663 88.6227 88.8669 88.9392 88.9882 89.0843 89.2432 89.3063 89.4736 89.5952 89.6946 89.7658 89.8672 89.9926 90.0782 90.2769 90.3729 90.5979 90.6585 90.7785 90.9445 91.1182 91.2327 91.3058 91.3575 91.6974 91.7435 91.8743 92.1745 92.2808 92.6387 92.7989 92.9802 93.3425 93.3683 93.5198 93.7029 93.7462 94.0403 94.2696 94.3814 94.5581 94.5924 94.7498 94.8247 94.8974 95.0782 95.3232 95.4045 95.5397 95.5543 95.7333 95.8171 96.1863 96.3683 96.5207 96.6416 96.7955 97.0586 97.0791 97.3267 97.4368 97.5124 97.9131 98.0746 98.1756 98.2468 98.4440 98.6087 98.6802 99.0126 99.3150 99.6130 99.6694 99.7952 100.0864 100.1735 100.3461 100.4385 100.6281 100.7313 100.7889 101.0180 101.0512 101.3802 101.5422 101.6410 101.8808 102.0603 102.4278 102.6314 102.8556 103.0379 103.2844 103.4801 103.7380 103.9934 104.0305 104.1906 104.4596 104.5802 104.6955 104.9123 104.9249 105.3650 105.5998 105.7291 105.9347 106.2555 106.3988 106.6023 106.9012 106.9904 107.1121 107.2762 107.4898 107.6374 107.8877 108.0644 108.1675 108.4325 108.4565 108.5755 108.9206 109.0344 109.1616 109.3583 109.5743 109.9563 110.0190 110.2832 110.5413 110.7022 110.7919 110.9910 111.0053 111.1869 111.3517 111.4087 111.4955 111.6810 111.9168 112.3759 112.8329 113.0990 113.1604 113.3103 113.4981 113.6471 113.7219 113.9201 113.9888 114.2879 114.4887 114.5503 114.6102 114.9110 115.1308 115.1936 115.3443 115.4558 115.6370 115.7115 116.0000 116.2127 116.3691 116.6725 117.0328 117.0821 117.2450 117.4705 117.5268 117.7478 118.0712 118.4356 118.6107 118.6912 118.9182 119.0581 119.1699 119.4180 119.4826 119.6454 119.9336 120.2295 120.2893 120.4757 120.6362 120.8269 121.0179 121.4158 121.5479 121.7353 121.9135 121.9746 122.1441 122.2975 122.5870 122.7152 123.1955 123.5240 124.0624 124.3262 124.4469 124.8627 125.0511 125.3355 125.7691 126.1040 126.3716 126.3958 126.6848 126.8864 126.9806 127.3456 127.4494 127.5970 127.8298 128.3890 128.5521 129.1360 129.4614 129.5283 129.6474 130.2044 130.5110 130.9518 131.3659 131.6285 131.9004 132.0715 132.1507 132.4315 132.5947 133.0023 133.6082 133.6855 133.7541 133.8448 134.3774 134.4757 134.5284 135.2234 135.5154 135.6807 135.9489 136.0355 136.3944 136.9216 136.9402 137.3021 137.8591 137.9520 137.9840 138.2388 138.6869 138.7963 139.1028 139.3190 139.6413 139.9567 140.0170 140.6412 141.2093 141.9186 142.0165 142.6531 143.0502 143.0825 143.4718 143.5852 143.8388 143.9328 143.9817 144.4292 144.4936 144.7559 145.2628 145.5681 145.7377 145.9949 146.1692 146.4622 146.8066 147.2592 147.4054 147.8560 148.1539 148.2281 148.2721 148.4761 148.9121 148.9642 149.0348 149.5097 149.8009 150.3591 150.5020 150.7569 150.9110 151.0623 151.3433 151.6061 152.1229 152.3884 152.6631 152.7213 153.0165 153.2632 153.8546 154.2826 154.5340 154.7719 154.8825 155.2860 155.3658 155.7507 156.0183 156.2300 156.5061 156.5918 156.6937 157.3520 157.8162 157.8311 158.0208 158.5694 159.2310 159.5603 160.1273 160.5160 161.2041 161.7706 161.8587 162.3942 162.8588 165.7521 166.4964 167.6507 168.2516 168.3659 171.5184 171.6748 171.8302 172.0275 173.1661 174.2047 175.6185 176.1395 176.4827 176.9482 178.6611 179.8271 180.5416 181.0458 181.8851 181.9806 186.0127 186.4044 187.2220 187.8171 188.1776 188.2182 192.1942 192.3123 192.7187 194.9220 195.8000 196.7415 196.8068 197.8222 199.4123 205.0147 206.5356 222.0705 222.6062 223.2971 223.7314 223.7755 224.1466 227.2844 227.6381 229.3944 229.8393 295.0197 295.3519 298.1152 298.9391 312.2627 313.0964 614.9468 616.8060 617.9616 628.5290 632.7673 634.3648 634.5441 636.1494 636.8886 638.8391 639.9113 641.0559 642.3456 643.1191 644.0629 646.4410 646.9278 650.0488 653.5878 711.6049 714.1211 906.3236 1197.2671 1199.6835 1200.4860 1209.6343 -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 Cl O O O O 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 -0.070952 -0.064399 -0.403785 -0.402922 -0.266426 -0.433077 -0.059299 -0.136188 -0.135148 -0.071778 -0.074352 -0.088727 -0.058277 0.324655 0.311695 0.097343 -0.187233 -0.185139 0.112794 -0.130011 0.041704 -0.092494 -0.034275 0.441522 0.033636 -0.248191 0.100836 0.094200 0.100230 0.093158 0.078005 0.081207 0.078256 0.080673 0.161078 0.157706 0.142087 0.142617 0.097761 0.103329 0.088221 0.091051 0.088907 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 Cl O O O O 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 17.0710 17.0644 8.4038 8.4029 8.2664 8.4331 7.0593 6.1362 6.1351 6.0718 6.0744 6.0887 6.0583 5.6753 5.6883 5.9027 6.1872 6.1851 5.8872 6.1300 5.9583 6.0925 6.0343 5.5585 5.9664 6.2482 0.8992 0.9058 0.8998 0.9068 0.9220 0.9188 0.9217 0.9193 0.8389 0.8423 0.8579 0.8574 0.9022 0.8967 0.9118 0.9089 0.9111 17.0000 17.0000 8.0000 8.0000 8.0000 8.0000 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 -0.0710 -0.0644 -0.4038 -0.4029 -0.2664 -0.4331 -0.0593 -0.1362 -0.1351 -0.0718 -0.0744 -0.0887 -0.0583 0.3247 0.3117 0.0973 -0.1872 -0.1851 0.1128 -0.1300 0.0417 -0.0925 -0.0343 0.4415 0.0336 -0.2482 0.1008 0.0942 0.1002 0.0932 0.0780 0.0812 0.0783 0.0807 0.1611 0.1577 0.1421 0.1426 0.0978 0.1033 0.0882 0.0911 0.0889 1.2577 1.2695 2.1152 2.1148 2.1425 2.0798 3.0883 3.9153 3.9135 3.9180 3.9198 3.6951 3.6895 4.1940 4.1923 3.7436 4.0511 4.0629 3.6323 4.0046 3.9750 3.8495 3.9892 4.2310 3.8431 3.9668 1.0047 1.0152 1.0046 1.0160 1.0069 1.0093 1.0070 1.0096 1.0159 1.0030 1.0079 1.0300 0.9966 0.9946 1.0038 1.0070 1.0028 1.2577 1.2695 2.1152 2.1148 2.1425 2.0798 3.0883 3.9153 3.9135 3.9180 3.9198 3.6951 3.6895 4.1940 4.1923 3.7436 4.0511 4.0629 3.6323 4.0046 3.9750 3.8495 3.9892 4.2310 3.8431 3.9668 1.0047 1.0152 1.0046 1.0160 1.0069 1.0093 1.0070 1.0096 1.0159 1.0030 1.0079 1.0300 0.9966 0.9946 1.0038 1.0070 1.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1091 1.1594 2.0463 2.0418 1.2229 0.8497 1.9529 1.1099 1.1012 0.8873 0.9252 0.9288 1.0065 1.0073 0.9281 1.0067 1.0075 0.9771 0.9819 1.0008 0.9755 0.9819 1.0024 1.7507 0.9588 0.9604 1.4417 1.3871 1.3888 0.9323 1.4698 0.9694 1.3309 0.9724 1.4039 0.9776 1.8144 0.9474 1.0071 0.9791 0.9826 0.9807 0.9897 0.9858 0.9898 0 20 1 22 2 13 3 14 4 23 4 24 5 23 6 13 6 14 6 15 7 8 7 9 7 30 7 31 8 10 8 32 8 33 9 11 9 26 9 27 10 12 10 28 10 29 11 12 11 13 12 14 15 16 15 17 16 18 16 34 17 19 17 35 18 20 18 21 19 20 19 36 21 22 21 37 22 23 24 25 24 38 24 39 25 40 25 41 25 42 -0.020898496 -2010.508568372435 18.05121 -16.62075 1.43046 -9.33616 9.97301 0.63685 10.13578 -9.14130 0.99449 1.85494 4.71487