Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 Cl Cl F F F F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H 1 1 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 453.0792191999998 AuxInfo=1/0/N:29,27,28,16,17,14,18,19,25,26,21,15,23,24,22,20,1,2,7,8,5,6,3,4,12,13,11,10,9/E:(2,3)(4,5)(7,8)(9,10)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,27.1,28.1/rA:37nClClFFFFFFOO1O1NNC3C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;;;s12;s9;s14;s14;s1s15s16;s2s15s17;s3s4s9;;s10s12s13;s11s13s21;s5s6s20;s7s21;s8s21;s25;s26;s27s28;s16;s17;s12;s13;s24;s27;s28;s29;/rC:-2.7475,-2.7314,1.0039;-3.2519,1.7507,-1.9144;-4.64,1.322,.7936;-4.7135,-.5608,1.8193;-6.718,.5855,-.8113;-7.1567,.396,1.3213;5.788,-.1058,-2.1447;5.4985,-.0748,2.518;-4.2415,-.5518,-.3665;1.7297,1.9625,-1.3375;3.5449,-1.1655,.6549;1.291,-.0188,-.2853;3.4624,.787,-.5151;-.0961,-.0925,-.3603;-2.8792,-.4017,-.3494;-.687,-1.1832,.2793;-.9007,.8186,-1.0402;-2.0586,-1.3344,.2748;-2.2746,.6504,-1.0228;-4.9597,.0263,.6335;5.5898,-.087,.1848;2.092,.9655,-.7499;4.106,-.2239,.1309;-6.4434,-.1274,.3013;6.3869,-.0603,-.951;6.242,-.0616,1.411;7.7636,-.0101,-.8912;7.6141,.0001,1.5211;8.3674,.0217,.3564;-.0714,-1.9183,.7821;-.4817,1.6522,-1.578;1.7538,-.7766,.2109;4.0215,1.5573,-.8618;-6.7258,-1.171,.1523;8.3493,-.0015,-1.8004;8.0829,.0312,2.4952;9.4459,.0639,.423; 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 1513 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 230 Dim 1033 ENuc 3082.4753240241 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 6.948e-06 Time for diagonalization 0.166 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 0.355 sec 17 17 9 9 9 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 453.0792191999998 AuxInfo=1/0/N:29,27,28,16,17,14,18,19,25,26,21,15,23,24,22,20,1,2,7,8,5,6,3,4,12,13,11,10,9/E:(2,3)(4,5)(7,8)(9,10)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,27.1,28.1/rA:37nClClFFFFFFOO1O1NNC3C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;;;s12;s9;s14;s14;s1s15s16;s2s15s17;s3s4s9;;s10s12s13;s11s13s21;s5s6s20;s7s21;s8s21;s25;s26;s27s28;s16;s17;s12;s13;s24;s27;s28;s29;/rC:-2.7475,-2.7314,1.0039;-3.2519,1.7507,-1.9144;-4.64,1.322,.7936;-4.7136,-.5608,1.8193;-6.718,.5855,-.8113;-7.1567,.396,1.3213;5.788,-.1058,-2.1447;5.4985,-.0748,2.518;-4.2415,-.5518,-.3665;1.7297,1.9625,-1.3375;3.5449,-1.1655,.6549;1.291,-.0188,-.2853;3.4624,.787,-.5151;-.0961,-.0925,-.3603;-2.8792,-.4017,-.3494;-.687,-1.1832,.2793;-.9007,.8186,-1.0402;-2.0586,-1.3344,.2748;-2.2746,.6504,-1.0228;-4.9597,.0263,.6335;5.5898,-.087,.1848;2.092,.9655,-.7499;4.106,-.2239,.1309;-6.4434,-.1274,.3013;6.3869,-.0603,-.951;6.242,-.0616,1.411;7.7636,-.0101,-.8912;7.6141,.0001,1.5211;8.3674,.0217,.3564;-.0714,-1.9183,.7821;-.4817,1.6522,-1.578;1.7538,-.7766,.2109;4.0215,1.5573,-.8618;-6.7258,-1.171,.1523;8.3493,-.0015,-1.8004;8.0829,.0312,2.4952;9.4459,.0639,.423; 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" 453.0792191999998 AuxInfo=1/0/N:29,27,28,16,17,14,18,19,25,26,21,15,23,24,22,20,1,2,7,8,5,6,3,4,12,13,11,10,9/E:(2,3)(4,5)(7,8)(9,10)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,27.1,28.1/rA:37nClClFFFFFFOO1O1NNC3C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;;;s12;s9;s14;s14;s1s15s16;s2s15s17;s3s4s9;;s10s12s13;s11s13s21;s5s6s20;s7s21;s8s21;s25;s26;s27s28;s16;s17;s12;s13;s24;s27;s28;s29;/rC:-2.7475,-2.7314,1.0039;-3.2519,1.7507,-1.9144;-4.64,1.322,.7936;-4.7135,-.5608,1.8193;-6.718,.5855,-.8113;-7.1567,.396,1.3213;5.788,-.1058,-2.1447;5.4985,-.0748,2.518;-4.2415,-.5518,-.3665;1.7297,1.9625,-1.3375;3.5449,-1.1655,.6549;1.291,-.0188,-.2853;3.4624,.787,-.5151;-.0961,-.0925,-.3603;-2.8792,-.4017,-.3494;-.687,-1.1832,.2793;-.9007,.8186,-1.0402;-2.0586,-1.3344,.2748;-2.2746,.6504,-1.0228;-4.9597,.0263,.6335;5.5898,-.087,.1848;2.092,.9655,-.7499;4.106,-.2239,.1309;-6.4434,-.1274,.3013;6.3869,-.0603,-.951;6.242,-.0616,1.411;7.7636,-.0101,-.8912;7.6141,.0001,1.5211;8.3674,.0217,.3564;-.0714,-1.9183,.7821;-.4817,1.6522,-1.578;1.7538,-.7766,.2109;4.0215,1.5573,-.8618;-6.7258,-1.171,.1523;8.3493,-.0015,-1.8004;8.0829,.0312,2.4952;9.4459,.0639,.423; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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 2070 GEPOL Volume 2761.3262 GEPOL Surface-area 1460.1213 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2469.43822719 3082.47532402 -5551.91355121 -9536.55473772 3984.64118651 -0.03302522 -4932.00506511 2462.56683792 2.00279034 115.000042493489 115.000042493489 230.000084986978 -176.978512071679 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5974 -2765.5492 -675.5366 -675.4724 -675.3406 -675.2796 -675.2790 -675.2778 -525.4371 -523.6301 -523.1057 -394.1666 -393.8699 -286.2983 -284.6608 -284.0987 -283.8212 -282.7888 -282.7592 -282.2013 -282.0543 -282.0144 -281.8155 -280.7876 -280.4493 -280.3848 -280.2910 -280.1601 -280.1499 -260.8684 -260.8206 -199.7108 -199.6622 -199.4658 -199.4545 -199.4186 -199.4069 -38.8606 -37.9534 -37.2850 -37.2390 -36.7470 -36.3975 -33.7470 -33.1460 -32.4764 -29.6801 -29.1185 -28.2624 -27.5131 -27.4956 -25.9545 -25.1890 -24.8289 -24.1438 -23.6919 -23.5356 -22.2669 -21.6379 -20.9921 -20.6652 -20.4242 -20.3523 -19.7427 -19.5037 -19.3280 -19.0592 -18.8529 -18.4665 -18.1908 -18.1150 -17.8905 -17.6461 -17.2577 -16.6813 -16.5924 -16.5821 -16.4486 -16.1589 -16.0948 -15.9845 -15.9397 -15.4856 -15.3616 -15.2825 -15.2496 -15.1821 -15.1126 -14.9224 -14.8301 -14.6223 -14.5828 -14.5324 -14.3239 -14.1920 -13.9067 -13.7173 -13.5428 -13.2983 -13.0405 -13.0049 -12.9563 -12.6003 -12.4765 -12.2156 -11.6339 -11.4198 -11.2077 -10.9907 -10.8975 -10.7023 -9.8718 -9.5302 -9.3767 -8.8777 0.3514 0.9698 1.0654 1.5640 2.0047 2.3236 3.2753 3.6107 3.8271 3.9494 4.0743 4.1707 4.3666 4.6651 4.7393 4.9448 5.0426 5.0782 5.2707 5.4887 5.6232 5.7107 5.8638 6.0955 6.2171 6.3103 6.7223 6.9133 6.9664 7.0487 7.2186 7.3097 7.4975 7.5923 7.6071 7.8556 8.0389 8.1224 8.2072 8.2634 8.3092 8.4197 8.6410 8.6598 8.7107 8.8472 8.9401 8.9904 9.1255 9.1749 9.4375 9.6398 9.7910 9.8787 9.9716 10.1504 10.2076 10.3349 10.3502 10.5690 10.7245 10.8036 10.8656 10.9453 11.0670 11.1911 11.3042 11.3966 11.5214 11.6444 11.6819 11.7061 11.7338 11.8720 11.8777 12.0148 12.0851 12.1633 12.2154 12.2707 12.3932 12.6596 12.7593 12.8938 13.1768 13.3445 13.4534 13.5109 13.6753 13.7157 13.8928 13.9621 13.9934 14.1597 14.2332 14.4171 14.5158 14.6467 14.8237 14.9149 14.9633 15.0830 15.2910 15.3996 15.4826 15.6495 15.8148 15.9202 16.0674 16.2989 16.3157 16.3462 16.5656 16.6898 16.9483 17.1543 17.2381 17.3739 17.5736 17.6673 17.7470 17.9054 18.0603 18.1459 18.2744 18.3424 18.5452 18.7698 18.9945 19.1004 19.3718 19.4559 19.7517 19.8700 19.9083 19.9911 20.1596 20.2289 20.3067 20.4511 20.4762 20.6412 20.8449 20.8864 21.1821 21.3158 21.5100 21.5892 21.7304 21.8984 22.0167 22.0973 22.1934 22.4454 22.5577 22.6710 22.8165 22.8318 22.9848 23.1177 23.2265 23.4389 23.5870 23.6070 23.7989 23.8724 24.0276 24.1917 24.2655 24.5537 24.6908 24.8139 24.9267 25.0984 25.1400 25.3479 25.5117 25.6421 25.8526 25.9912 26.2695 26.3784 26.4431 26.6330 26.8732 27.0257 27.1748 27.4394 27.5243 27.7176 27.7562 27.8912 28.0527 28.1826 28.4665 28.4939 28.6417 28.6986 28.9218 29.0226 29.0661 29.1766 29.5458 29.7499 29.9332 30.0118 30.3862 30.5291 30.5765 30.7788 31.0172 31.1035 31.1762 31.4696 31.5799 31.6224 31.7162 32.0511 32.1493 32.3151 32.3939 32.5499 32.9402 33.0714 33.3584 33.6890 33.9619 34.3117 34.4622 34.7342 34.8323 35.0870 35.1371 35.3926 35.5057 35.7099 35.8617 36.1737 36.4205 36.5199 36.7264 36.9216 37.0487 37.1536 37.3495 37.5461 37.6387 37.7473 38.0333 38.1302 38.3096 38.5940 38.8993 39.2618 39.4140 39.6694 39.7068 39.8208 39.9115 40.0619 40.2073 40.5024 40.6755 40.8137 40.9608 41.0063 41.3536 41.3779 41.5147 41.8216 41.9482 42.2980 42.4637 42.5590 42.6945 43.1755 43.4725 43.8296 43.9317 44.0139 44.2184 44.5811 44.8796 44.8869 45.1178 45.2343 45.4646 45.6969 46.0401 46.3917 46.5043 46.8051 47.1683 47.3161 47.5176 47.6116 47.8788 48.3478 48.4319 48.5563 48.6809 48.7960 49.0867 49.1819 49.3314 49.6238 50.1554 50.4439 50.6627 50.8596 50.9584 51.1552 51.3054 51.5073 51.6199 51.8389 51.9450 52.1001 52.3526 52.5492 52.6439 52.7040 52.9746 53.2921 53.3991 53.4863 53.6592 53.8726 53.9818 54.2664 54.4146 54.6186 54.7590 55.3177 55.4489 55.6667 55.8303 55.8559 56.1899 56.5625 56.6695 56.7852 56.9695 57.1176 57.2740 57.3865 57.6279 57.7392 57.9792 58.0901 58.2393 58.3639 58.5853 58.7494 59.1344 59.2743 59.4733 59.6360 59.8626 60.0457 60.0722 60.1649 60.3478 60.8882 61.0229 61.1008 61.1882 61.2528 61.5678 61.7061 62.2728 62.3234 62.8588 62.9184 63.0726 63.2605 63.3644 63.7271 63.7473 63.8705 64.0501 64.2014 64.3814 64.7072 64.7145 64.9463 65.1173 65.6118 65.7471 65.9079 65.9873 66.2398 66.2925 66.4046 66.5509 66.7168 66.8242 66.8933 67.1182 67.2317 67.3958 67.7001 67.9949 68.1282 68.3733 68.4543 68.8410 68.9328 69.1300 69.7004 70.0847 70.4329 70.7112 71.0211 71.0866 71.1810 71.8044 71.8498 71.9644 72.5526 72.7211 72.8827 73.3588 73.5311 73.9802 74.2110 74.7796 74.8616 75.1440 75.5854 75.8630 76.0129 76.2391 76.3957 76.5019 76.6174 76.8284 77.0258 77.4619 77.6807 77.8155 78.5420 78.6122 78.7887 78.9386 79.0895 79.4579 79.6170 79.6834 79.8041 79.9923 80.1191 80.2468 80.4255 80.4852 80.8350 80.9378 81.0178 81.1538 81.4227 81.5114 81.6082 81.7276 82.1395 82.3399 82.3881 82.4593 82.5239 82.7051 82.7720 83.0299 83.1096 83.2987 83.4652 83.6397 83.6880 83.8092 83.9810 84.3448 84.4910 84.5800 84.6040 84.9188 84.9782 85.1178 85.2115 85.3118 85.5442 85.7802 85.9003 86.0599 86.3256 86.4905 86.6502 86.8186 86.9748 87.0834 87.2464 87.4835 87.5580 87.7976 87.9167 88.1033 88.2030 88.4275 88.5550 88.6436 88.7620 88.9842 89.0563 89.1299 89.2174 89.3122 89.5509 89.8435 89.9549 90.2903 90.3735 90.5663 90.6434 90.8694 90.9637 91.0422 91.1162 91.4100 91.6720 91.7068 92.0675 92.2305 92.3295 92.7202 93.0559 93.1913 93.3368 93.5029 93.6512 93.7867 93.9276 94.2115 94.3777 94.5655 94.7671 94.8042 94.9931 95.0583 95.3002 95.5352 95.5989 95.8279 95.9373 96.1388 96.2224 96.4384 96.6499 96.7460 96.9789 97.0962 97.2136 97.3419 97.4700 97.8264 97.8891 98.0967 98.3485 98.6064 98.8001 98.9069 99.0903 99.3538 99.5875 99.8732 100.1564 100.2010 100.4409 100.5452 100.6548 101.2799 101.3530 101.5013 101.6238 101.6920 101.9724 102.0944 102.5630 102.6904 102.7624 103.4339 103.6324 103.8272 104.0401 104.2653 104.5563 104.8387 105.1891 105.3605 105.5800 105.6797 105.7129 105.8518 106.0941 106.2746 106.3709 106.5299 106.7531 107.3860 107.5139 107.7150 107.8474 107.9681 108.0776 108.2516 108.6325 108.7130 109.1688 109.5638 110.1881 110.4537 110.5863 110.8352 110.9400 111.3318 111.5376 111.6903 111.7216 112.0072 112.1814 112.3271 112.4561 112.8313 112.9473 113.0325 113.2706 113.7865 113.9225 114.0549 114.2623 114.6604 114.8004 114.9905 115.3743 115.4727 115.6304 116.0644 116.1247 116.3530 116.5334 116.6017 116.8480 117.0467 117.3378 117.4238 117.5663 117.6908 117.8185 118.2611 118.6651 118.6789 118.8892 118.9815 119.2972 119.5618 119.9033 120.3838 120.7595 121.0058 121.4398 121.6162 121.7224 122.3127 122.4233 122.7820 122.8561 123.4046 123.8439 124.9833 125.0399 125.5667 125.8380 126.2244 126.6370 127.4630 127.7697 128.0297 128.1409 128.4184 128.8893 129.0208 129.3776 129.5731 129.7280 130.1738 130.5650 130.6989 131.2552 131.3781 131.5122 132.0092 132.0709 132.4682 132.9275 133.5975 133.9113 133.9555 134.4409 134.5808 134.8112 135.0629 135.4913 135.7611 136.0820 136.7148 137.4499 137.6941 138.8238 139.1626 139.4917 139.8690 140.3592 140.5413 141.4202 142.0951 142.9075 143.2477 143.6283 144.2965 144.5148 144.7130 144.7851 145.2756 145.6148 145.9292 146.0529 146.3417 146.9627 147.2180 148.1378 148.6799 148.9869 149.4928 149.8519 150.1854 150.5673 150.7362 150.9238 151.1430 151.5793 151.8569 152.1961 152.3041 152.6169 153.2679 153.5387 153.7727 154.1261 154.5142 156.6629 157.2610 157.8733 158.1828 159.2065 159.8229 160.3503 161.2019 162.2577 162.3598 162.9494 163.5876 164.1575 166.4262 166.9028 168.6108 169.9475 171.1561 171.2145 171.3107 173.6082 174.5696 175.5462 175.9101 176.3851 177.0296 177.1862 177.4566 178.5600 181.2030 183.1655 184.2809 185.3485 186.3702 187.8331 187.9703 188.0228 188.6286 188.7390 188.7956 188.8905 189.0138 189.0214 189.0873 189.0982 189.1354 189.2069 189.2477 189.4217 189.5330 189.7951 189.9348 190.3532 191.0193 192.0077 192.2720 192.6492 192.9192 193.4315 194.3931 194.6791 194.8889 195.4918 195.6085 195.6222 195.8074 196.4340 197.1647 197.6922 198.0725 199.1676 200.2139 200.2780 200.6918 201.2015 202.1936 202.5341 203.3680 203.4843 203.9198 205.0071 205.1486 205.5327 206.4707 208.0366 209.1333 209.9276 212.7213 221.9950 222.0722 223.4295 223.4728 223.8078 224.0535 227.6975 227.8684 228.4457 228.8755 229.1327 229.4817 229.6983 230.1428 230.2226 230.5149 231.2674 232.3892 234.1598 234.9631 235.0841 235.3592 238.8044 240.6598 240.7884 241.1767 243.0159 243.8646 245.1691 245.8991 245.9883 246.6457 247.2838 247.3224 247.4053 247.6131 248.1350 248.2913 248.7285 249.6507 295.0168 295.0927 298.1766 298.5230 312.3476 313.0493 611.3510 611.4963 623.3849 624.5621 628.9576 629.4064 630.2245 631.1551 631.3018 633.6874 634.7284 635.6037 643.0828 647.6258 648.1347 654.3308 714.6662 716.4282 898.8051 905.3988 1197.3108 1198.7527 1211.8155 1557.8578 1558.5751 1561.6874 1562.3130 1563.7933 1564.6714 -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 Cl Cl F F F F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H -0.052173 -0.053340 -0.177475 -0.180948 -0.193254 -0.194041 -0.205858 -0.201231 -0.313154 -0.482259 -0.441591 -0.167563 -0.151827 0.165398 0.158429 -0.181216 -0.177248 0.038532 0.045210 0.454206 -0.134138 0.423501 0.398772 0.294163 0.312196 0.302460 -0.242324 -0.241055 -0.063479 0.129297 0.141523 0.201424 0.196348 0.120149 0.152947 0.152722 0.166902 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 Cl Cl F F F F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H 17.0522 17.0533 9.1775 9.1809 9.1933 9.1940 9.2059 9.2012 8.3132 8.4823 8.4416 7.1676 7.1518 5.8346 5.8416 6.1812 6.1772 5.9615 5.9548 5.5458 6.1341 5.5765 5.6012 5.7058 5.6878 5.6975 6.2423 6.2411 6.0635 0.8707 0.8585 0.7986 0.8037 0.8799 0.8471 0.8473 0.8331 17.0000 17.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0522 -0.0533 -0.1775 -0.1809 -0.1933 -0.1940 -0.2059 -0.2012 -0.3132 -0.4823 -0.4416 -0.1676 -0.1518 0.1654 0.1584 -0.1812 -0.1772 0.0385 0.0452 0.4542 -0.1341 0.4235 0.3988 0.2942 0.3122 0.3025 -0.2423 -0.2411 -0.0635 0.1293 0.1415 0.2014 0.1963 0.1201 0.1529 0.1527 0.1669 1.2578 1.2617 1.1289 1.1249 1.0934 1.0943 1.0892 1.0984 2.1102 2.0295 2.0736 3.2530 3.2194 3.9707 3.8752 4.0421 4.0256 4.0338 4.0261 4.3044 3.5494 4.3112 4.0782 4.1253 3.9325 3.9598 3.9593 3.9615 3.8098 1.0270 1.0501 1.0422 1.0063 0.9857 1.0007 1.0007 0.9848 1.2578 1.2617 1.1289 1.1249 1.0934 1.0943 1.0892 1.0984 2.1102 2.0295 2.0736 3.2530 3.2194 3.9707 3.8752 4.0421 4.0256 4.0338 4.0261 4.3044 3.5494 4.3112 4.0782 4.1253 3.9325 3.9598 3.9593 3.9615 3.8098 1.0270 1.0501 1.0422 1.0063 0.9857 1.0007 1.0007 0.9848 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0960 1.1076 1.0939 1.0977 1.0788 1.0684 1.0413 1.0563 0.9351 1.0909 1.9057 1.8882 1.0599 1.2235 0.9151 1.0688 1.1938 0.9350 1.3725 1.4239 1.3550 1.3662 1.4665 0.9478 1.4517 0.9242 0.9565 0.9034 1.3261 1.3228 0.9785 1.4600 1.4654 1.3823 0.9825 1.3781 0.9815 0.9661 0 17 1 18 2 19 3 19 4 23 5 23 6 24 7 25 8 14 8 19 9 21 10 22 11 13 11 21 11 31 12 21 12 22 12 32 13 15 13 16 14 17 14 18 15 17 15 29 16 18 16 30 19 23 20 22 20 24 20 25 23 33 24 26 25 27 26 28 26 34 27 28 27 35 28 36 -0.017973212 -2469.456200398202 42.03009 -38.12310 3.90699 -0.65750 -0.13982 -0.79732 -2.19903 2.24928 0.05026 3.98784 10.13628