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:-2.654,2.9214,.1543;-3.2943,.1043,-1.5178;3.8424,1.9683,1.0521;2.1271,-1.7455,-.9403;-5.2559,-1.4152,-.2071;-4.2899,-1.6606,1.794;2.6218,.2861,.0431;7.0312,-1.2444,.6797;6.6383,-2.1002,-.5248;6.3009,.0997,.701;5.1413,-2.417,-.5532;4.8763,-.0995,.3437;4.3678,-1.1996,-.2103;3.781,.878,.5433;2.9173,-.99,-.4336;1.3504,.8926,.0338;.2434,.198,.4981;1.2058,2.1927,-.4363;-1.022,.7778,.4765;-.0333,2.8048,-.3941;-1.1372,2.1028,.0615;-2.1667,-.0344,.9064;-3.1949,-.3769,.1328;-4.2982,-1.2212,.6681;-6.3832,-2.2225,.188;-7.3582,-2.2333,-.9597;6.75,.7971,-.0136;6.3869,.5763,1.68;4.8977,-3.2066,.1648;4.8421,-2.7981,-1.532;6.8095,-1.7893,1.601;8.1076,-1.0699,.6713;6.9119,-1.5777,-1.4452;7.2042,-3.0323,-.5136;.3466,-.8086,.8811;2.0511,2.7364,-.8337;-.1394,3.8276,-.7278;-2.1437,-.4284,1.9165;-6.0365,-3.2306,.4213;-6.8371,-1.7992,1.0853;-8.2164,-2.8473,-.6885;-7.7236,-1.2318,-1.1868;-6.9161,-2.6578,-1.861; 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 2521.7476968306 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 20 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 6.830e-06 Time for diagonalization 0.401 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.182 sec Total time needed 0.588 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:-2.654,2.9214,.1543;-3.2943,.1043,-1.5178;3.8424,1.9683,1.0522;2.1271,-1.7455,-.9403;-5.2559,-1.4152,-.2071;-4.2899,-1.6606,1.794;2.6218,.2861,.0431;7.0312,-1.2444,.6797;6.6383,-2.1002,-.5248;6.3009,.0997,.701;5.1413,-2.417,-.5532;4.8763,-.0995,.3437;4.3678,-1.1996,-.2103;3.781,.878,.5433;2.9173,-.99,-.4336;1.3504,.8926,.0338;.2434,.198,.4981;1.2058,2.1927,-.4363;-1.022,.7778,.4765;-.0333,2.8048,-.3941;-1.1372,2.1028,.0615;-2.1667,-.0344,.9064;-3.1949,-.3769,.1328;-4.2982,-1.2212,.6681;-6.3832,-2.2225,.188;-7.3582,-2.2333,-.9597;6.75,.7971,-.0136;6.3869,.5763,1.68;4.8977,-3.2066,.1648;4.8421,-2.7981,-1.532;6.8095,-1.7893,1.601;8.1076,-1.0699,.6713;6.9119,-1.5777,-1.4452;7.2042,-3.0323,-.5136;.3466,-.8086,.8811;2.0511,2.7364,-.8337;-.1394,3.8276,-.7278;-2.1437,-.4284,1.9165;-6.0365,-3.2306,.4213;-6.8371,-1.7992,1.0853;-8.2164,-2.8473,-.6885;-7.7236,-1.2318,-1.1868;-6.9161,-2.6578,-1.861; 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 "WATER" 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:-2.654,2.9214,.1543;-3.2943,.1043,-1.5178;3.8424,1.9683,1.0521;2.1271,-1.7455,-.9403;-5.2559,-1.4152,-.2071;-4.2899,-1.6606,1.794;2.6218,.2861,.0431;7.0312,-1.2444,.6797;6.6383,-2.1002,-.5248;6.3009,.0997,.701;5.1413,-2.417,-.5532;4.8763,-.0995,.3437;4.3678,-1.1996,-.2103;3.781,.878,.5433;2.9173,-.99,-.4336;1.3504,.8926,.0338;.2434,.198,.4981;1.2058,2.1927,-.4363;-1.022,.7778,.4765;-.0333,2.8048,-.3941;-1.1372,2.1028,.0615;-2.1667,-.0344,.9064;-3.1949,-.3769,.1328;-4.2982,-1.2212,.6681;-6.3832,-2.2225,.188;-7.3582,-2.2333,-.9597;6.75,.7971,-.0136;6.3869,.5763,1.68;4.8977,-3.2066,.1648;4.8421,-2.7981,-1.532;6.8095,-1.7893,1.601;8.1076,-1.0699,.6713;6.9119,-1.5777,-1.4452;7.2042,-3.0323,-.5136;.3466,-.8086,.8811;2.0511,2.7364,-.8337;-.1394,3.8276,-.7278;-2.1437,-.4284,1.9165;-6.0365,-3.2306,.4213;-6.8371,-1.7992,1.0853;-8.2164,-2.8473,-.6885;-7.7236,-1.2318,-1.1868;-6.9161,-2.6578,-1.861; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2483 GEPOL Volume 2603.8375 GEPOL Surface-area 1426.5114 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -2010.47428149 2521.74769683 -4532.22197832 -7770.47496652 3238.25298820 -0.03965380 -4015.08929135 2004.61500986 2.00292289 102.000030647368 102.000030647368 204.000061294736 -146.369084445448 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 -2765.4726 -2765.3858 -524.9702 -523.6684 -523.6663 -523.3502 -394.1066 -283.8110 -283.4241 -283.4146 -281.8616 -281.7451 -281.4027 -281.1550 -280.7537 -280.7236 -280.4695 -280.4447 -280.2920 -280.2106 -280.1937 -279.7383 -279.7379 -279.4209 -279.4155 -279.2683 -260.7451 -260.6616 -199.5847 -199.4970 -199.3470 -199.3294 -199.2614 -199.2516 -33.9755 -33.0074 -32.4555 -31.4034 -29.9918 -28.1966 -27.4737 -27.0134 -26.1906 -25.1139 -24.5991 -24.5006 -23.8635 -23.6491 -23.1276 -21.6454 -21.3151 -21.0753 -20.4084 -19.9185 -19.5911 -19.2829 -18.6387 -17.9959 -17.8100 -17.3117 -17.1117 -16.7143 -16.6217 -16.4120 -16.3894 -16.0218 -15.9971 -15.4351 -15.2297 -15.1255 -14.7695 -14.7273 -14.6136 -14.5301 -14.4753 -14.0210 -14.0026 -13.8358 -13.6314 -13.5934 -13.2919 -13.2280 -13.1225 -13.0514 -12.7517 -12.5071 -12.4008 -12.2361 -11.7422 -11.6166 -11.5894 -11.3854 -11.2806 -11.1840 -10.9621 -10.9282 -10.6000 -10.3271 -10.2059 -9.8609 -9.3756 -8.8736 -0.4598 0.1201 1.1065 1.4850 2.9273 3.1831 3.3268 3.5468 3.5912 3.9586 4.0108 4.1864 4.3296 4.4205 4.5309 4.5933 4.8505 4.9710 5.1234 5.1915 5.2722 5.3198 5.3774 5.5015 5.6754 5.7671 5.8907 6.0908 6.1480 6.1936 6.2803 6.4825 6.6400 6.8158 6.8451 7.0535 7.1409 7.2835 7.3584 7.3855 7.5179 7.7707 7.8202 7.9030 8.0613 8.1228 8.1941 8.2764 8.4610 8.6060 8.7144 8.8280 8.9130 9.0184 9.0294 9.1897 9.2561 9.3278 9.3682 9.5719 9.6935 9.7904 9.8632 10.0633 10.2623 10.3504 10.4458 10.5510 10.6718 10.7680 10.8384 10.9553 11.0956 11.1953 11.3049 11.5117 11.6407 11.7599 11.8257 11.9495 12.0466 12.1165 12.2024 12.3933 12.4784 12.5651 12.6352 12.8046 12.8632 13.0987 13.1084 13.2399 13.3937 13.5200 13.5472 13.5848 13.6042 13.6880 13.7281 13.8430 13.9852 14.0107 14.0286 14.2083 14.2185 14.3241 14.4906 14.5148 14.5715 14.6740 14.7612 14.8188 14.8956 14.9537 14.9748 15.1007 15.2729 15.4738 15.5340 15.5894 15.7168 15.7737 15.9173 16.0042 16.0998 16.3846 16.4553 16.5869 16.7586 16.9266 16.9498 17.0974 17.2096 17.3357 17.5596 17.6671 17.7122 17.9385 18.0581 18.1639 18.4646 18.5014 18.7642 18.8457 18.8508 18.9745 19.0495 19.3787 19.3907 19.5524 19.7669 19.8677 20.0673 20.2667 20.3748 20.5641 20.7220 20.9174 21.0115 21.1767 21.2597 21.5510 21.6690 21.8534 22.0366 22.0871 22.1794 22.3275 22.3992 22.7417 22.8669 23.0523 23.0925 23.2546 23.3771 23.4285 23.4870 23.5911 23.6248 23.9208 23.9811 24.0624 24.2788 24.3105 24.5888 24.6635 24.8592 24.9603 25.0125 25.2425 25.4045 25.5381 25.6524 25.7466 25.8166 25.9224 26.2341 26.3151 26.3874 26.5111 26.6036 26.9489 27.1521 27.1909 27.5335 27.6592 27.8792 27.9356 28.0124 28.2586 28.4250 28.6071 28.7525 28.9947 29.1601 29.2953 29.3320 29.5562 29.8124 29.9132 30.1466 30.2920 30.3945 30.4906 30.6772 30.7672 30.7847 31.1250 31.3172 31.4271 31.6702 31.8429 32.0337 32.1544 32.3826 32.4775 32.6236 32.7630 32.9532 33.0632 33.2164 33.3096 33.3761 33.5548 33.5899 33.7469 33.8139 33.8908 34.0794 34.2743 34.3984 34.4998 34.6203 34.7925 34.9324 34.9819 35.3132 35.3831 35.7805 35.8741 36.0826 36.4238 36.4527 36.6382 36.8461 37.0770 37.1843 37.2385 37.2965 37.4159 37.7201 37.8556 37.9677 38.2540 38.3428 38.3828 38.6414 38.7395 38.8501 39.1091 39.3112 39.4924 39.8852 40.2203 40.3102 40.4665 40.6393 40.8118 40.9075 41.1122 41.2063 41.3751 41.5424 41.6189 41.7698 41.7842 42.0427 42.1348 42.2935 42.3873 42.4727 42.6268 42.7596 42.8197 42.9374 43.0401 43.3292 43.4962 43.5820 43.6820 43.8415 44.0119 44.0702 44.3391 44.6296 44.7476 44.8191 45.0228 45.1190 45.3530 45.7298 46.0093 46.2335 46.2492 46.4089 46.4779 46.7014 46.8820 47.0337 47.1068 47.2629 47.3437 47.5574 47.6272 47.8389 48.0071 48.2204 48.3479 48.6935 48.8306 49.2039 49.4173 49.7040 49.7671 50.0464 50.1948 50.4040 50.5068 50.6235 50.9421 51.0392 51.0834 51.3413 51.5560 51.7259 51.9125 52.2497 52.3545 52.4046 52.8397 53.0215 53.1118 53.2340 53.4830 53.5139 53.8309 54.0276 54.2811 54.3735 54.5845 55.0462 55.1341 55.3327 55.5032 55.7791 55.9095 56.3043 56.4568 56.5991 56.6334 56.9457 57.0438 57.2107 57.5110 57.6351 57.8885 58.0929 58.3773 58.5918 58.8572 58.9683 59.1516 59.3379 59.5963 59.7325 60.0487 60.1250 60.2644 60.3993 60.7085 60.9517 61.3090 61.4739 61.6296 61.7025 62.0608 62.4631 62.5574 62.7510 62.7774 62.8853 63.0726 63.3201 63.3404 63.5407 63.7574 63.9341 64.2208 64.3495 64.6342 64.7958 65.1893 65.3000 65.4208 65.4353 65.7948 66.1984 66.3610 66.4463 66.6341 66.7678 66.9537 66.9889 67.6776 67.8302 67.8737 67.9495 68.4822 68.5650 68.9927 69.1484 69.5438 69.7363 70.1439 70.4800 70.7324 71.0713 71.2962 71.3118 71.4028 71.7169 71.7862 71.9063 72.1205 72.3604 72.6350 73.0022 73.1425 73.2899 73.6655 73.9297 74.0049 74.3148 74.5997 75.0552 75.0922 75.3464 75.7109 76.0093 76.1218 76.2311 76.4073 76.5820 76.9008 77.0678 77.0982 77.4956 77.5508 77.6504 78.0128 78.1428 78.2745 78.6584 78.8370 78.9489 79.1317 79.2180 79.3081 79.3837 79.5226 79.8856 79.9880 80.1776 80.3579 80.6024 80.6814 80.8391 80.8788 80.9425 81.2858 81.3976 81.5292 81.6478 81.9611 82.1480 82.3429 82.4636 82.5799 82.8526 82.9892 83.0896 83.1892 83.3800 83.4646 83.6647 83.8694 83.9733 84.0883 84.1228 84.2333 84.3866 84.7794 84.9352 85.0547 85.1903 85.3246 85.3943 85.6658 85.7883 85.9022 86.0636 86.2519 86.3766 86.4600 86.6714 86.7240 86.8100 86.9988 87.0999 87.3407 87.4326 87.4946 87.7027 87.8273 87.9029 88.1801 88.2215 88.5291 88.5788 88.7088 88.7985 88.9303 89.0494 89.1087 89.2449 89.3525 89.5328 89.6897 89.7316 89.7624 89.9095 90.1055 90.2568 90.3415 90.4244 90.5525 90.6413 90.7601 90.8639 90.9224 91.1288 91.2965 91.3508 91.4859 91.6182 91.8686 92.1275 92.2763 92.3002 92.4938 92.7692 92.9825 93.1491 93.3781 93.5702 93.8130 93.9840 94.2939 94.3553 94.4181 94.5100 94.7133 94.8779 94.9644 95.1273 95.2613 95.3523 95.5192 95.6482 96.0086 96.1126 96.4007 96.5905 96.7020 96.7824 96.8597 96.9272 97.3559 97.4230 97.4943 97.7876 97.9617 98.0719 98.1291 98.3306 98.5124 98.5783 98.8383 98.9488 99.2834 99.5056 99.6665 99.8175 99.9369 100.0551 100.2741 100.4787 100.7037 100.7873 100.9433 101.0467 101.2946 101.5388 101.6328 102.0023 102.0824 102.2229 102.5181 102.6044 102.7125 102.9894 103.2562 103.3222 103.5355 103.9366 104.0113 104.0717 104.3437 104.4442 104.6948 104.8154 105.1162 105.2606 105.6838 105.7852 106.0977 106.1498 106.2630 106.4657 106.7271 106.9816 107.2352 107.2973 107.3343 107.5408 107.8120 107.9941 108.2146 108.5717 108.6020 108.8623 108.8694 109.0175 109.2130 109.3294 109.6999 109.9195 110.1168 110.2809 110.4893 110.6267 110.6988 110.8578 110.9751 111.2471 111.3359 111.4447 111.7385 111.8108 111.9679 112.2434 112.6801 112.7916 113.1983 113.3327 113.4526 113.6851 113.7901 113.8491 113.9374 114.2193 114.3134 114.5561 114.6932 114.7322 114.7591 115.0606 115.1578 115.5099 115.5996 115.8177 115.9581 116.1483 116.5902 116.6331 116.7614 116.9673 117.3219 117.4587 117.5473 117.5959 118.0478 118.3320 118.4664 118.6475 118.8808 118.9416 119.1688 119.4758 119.5891 119.7274 120.1489 120.1688 120.3523 120.5275 120.6752 120.7062 121.2913 121.4399 121.5327 121.7762 121.8246 122.1468 122.1836 122.3642 122.5203 122.9375 123.2150 123.5899 124.2460 124.3962 124.5180 124.8754 125.2725 125.3276 125.5134 126.2531 126.4568 126.5655 126.7037 126.8206 127.0680 127.2595 127.4568 127.6117 127.9582 128.2174 128.5813 128.7214 129.3531 129.4824 129.6009 129.9526 130.3456 130.7278 131.4047 131.6564 131.8683 132.0256 132.2650 132.4735 132.6238 133.4962 133.6884 133.7186 133.9547 134.0276 134.3584 134.4556 134.4840 134.9273 135.6639 135.9754 136.0371 136.3398 136.6724 136.9918 137.1053 137.4919 137.9058 137.9916 138.1316 138.2320 138.5989 138.8942 139.0456 139.2716 139.5188 139.8604 139.9056 139.9943 141.3226 141.6582 142.0909 142.7033 143.0070 143.1491 143.3339 143.6506 143.7863 143.8400 144.0057 144.4038 144.6583 144.6920 145.2055 145.5576 145.7074 146.1448 146.1888 146.4115 147.0180 147.1775 147.4740 148.0846 148.1932 148.2835 148.3527 148.4459 148.8282 148.8613 148.9217 149.5427 149.7851 150.0964 150.5092 150.5642 150.7164 150.9778 151.1283 151.5048 152.0564 152.2838 152.7128 152.8127 152.8364 153.1532 154.0655 154.1692 154.5563 154.7383 154.9996 155.2414 155.3892 155.8091 155.9750 156.4203 156.5304 156.6449 157.1132 157.5543 157.6200 157.8360 157.8712 158.0391 158.5556 159.3924 160.0358 160.3837 161.4754 161.6239 161.8092 162.3630 162.9685 165.4523 166.5294 167.2481 168.2081 168.5977 171.2250 171.2972 171.5471 171.6969 172.8931 173.9761 175.5400 176.0612 176.1910 176.7076 178.4956 179.5501 180.3282 180.8314 181.7659 181.9050 185.5715 185.9008 187.2353 187.7657 187.9486 188.1989 191.6745 192.0448 192.6626 195.0757 195.6783 196.5672 196.7685 198.1386 199.4318 204.9245 206.2972 221.9424 222.9449 223.5822 224.0057 224.1579 224.8079 227.3342 227.7995 229.1956 230.3170 295.3621 295.4493 298.1971 299.4204 313.0331 313.3685 614.4158 616.2959 618.0466 627.7522 632.6702 634.3505 635.4501 635.9046 636.3924 638.6349 640.0597 641.1205 642.4257 642.9259 643.2319 646.5554 646.9840 649.9438 653.5718 711.4560 715.2102 906.0685 1197.2992 1199.6051 1200.3444 1209.3963 -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 -0.068924 -0.063875 -0.430049 -0.431103 -0.270814 -0.475638 -0.051160 -0.135781 -0.135362 -0.072519 -0.074882 -0.081496 -0.060353 0.348300 0.339622 0.129699 -0.169292 -0.218682 0.018312 -0.114452 0.033337 -0.017285 -0.059995 0.484847 0.038173 -0.250179 0.102669 0.093661 0.102734 0.093439 0.078624 0.080716 0.078706 0.080748 0.148961 0.157430 0.145392 0.148635 0.106638 0.101749 0.090989 0.089262 0.089194 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 17.0689 17.0639 8.4300 8.4311 8.2708 8.4756 7.0512 6.1358 6.1354 6.0725 6.0749 6.0815 6.0604 5.6517 5.6604 5.8703 6.1693 6.2187 5.9817 6.1145 5.9667 6.0173 6.0600 5.5152 5.9618 6.2502 0.8973 0.9063 0.8973 0.9066 0.9214 0.9193 0.9213 0.9193 0.8510 0.8426 0.8546 0.8514 0.8934 0.8983 0.9090 0.9107 0.9108 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 -0.0689 -0.0639 -0.4300 -0.4311 -0.2708 -0.4756 -0.0512 -0.1358 -0.1354 -0.0725 -0.0749 -0.0815 -0.0604 0.3483 0.3396 0.1297 -0.1693 -0.2187 0.0183 -0.1145 0.0333 -0.0173 -0.0600 0.4848 0.0382 -0.2502 0.1027 0.0937 0.1027 0.0934 0.0786 0.0807 0.0787 0.0807 0.1490 0.1574 0.1454 0.1486 0.1066 0.1017 0.0910 0.0893 0.0892 1.2541 1.2641 2.0810 2.0792 2.1706 2.0352 3.1201 3.9201 3.9184 3.9184 3.9178 3.7177 3.7050 4.1570 4.1608 3.6889 4.0186 4.0432 3.7824 3.9986 3.8938 3.7978 4.0009 4.1461 3.8324 3.9733 1.0036 1.0156 1.0034 1.0158 1.0060 1.0093 1.0061 1.0092 1.0173 1.0075 1.0061 1.0223 0.9949 0.9963 1.0066 1.0032 1.0031 1.2541 1.2641 2.0810 2.0792 2.1706 2.0352 3.1201 3.9201 3.9184 3.9184 3.9178 3.7177 3.7050 4.1570 4.1608 3.6889 4.0186 4.0432 3.7824 3.9986 3.8938 3.7978 4.0009 4.1461 3.8324 3.9733 1.0036 1.0156 1.0034 1.0158 1.0060 1.0093 1.0061 1.0092 1.0173 1.0075 1.0061 1.0223 0.9949 0.9963 1.0066 1.0032 1.0031 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.0911 1.1785 1.9989 1.9967 1.2731 0.8367 1.8589 1.1059 1.1057 0.9215 0.9271 0.9299 1.0058 1.0071 0.9291 1.0060 1.0069 0.9784 0.9796 1.0013 0.9765 0.9799 1.0023 1.7471 0.9678 0.9661 1.4077 1.3600 1.4283 0.9634 1.4766 0.9736 1.2936 0.9943 1.3841 0.9759 1.8200 0.9398 1.0037 0.9786 0.9813 0.9825 0.9863 0.9897 0.9897 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 -0.020619332 -2010.494900820051 23.08536 -21.21726 1.86810 -21.38049 20.42609 -0.95440 1.50727 -1.89971 -0.39243 2.13417 5.42463