Orca 4.2.1 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 37 38 39 40 Cl Cl F F O N N N 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 1 1 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 383.11490639999977 AuxInfo=1/0/N:26,20,17,19,12,11,24,15,10,9,22,16,14,13,23,18,25,21,1,2,3,4,6,8,7,5/E:(19,20)(21,22)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,24.2,26.1/rA:41nClClFFO1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10s11;s9s10;s9;s10s14;s6s14;s15;s1s2s13;s16;s17s19;s5s6;s21;s8s22;s7s22;s3s4s23;s7;s9;s10;s11;s11;s12;s12;s17;s19;s20;s6;s24;s25;s26;s26;s26;/rC:-2.8689,-2.4498,1.6017;-5.3273,-.928,1.4412;4.4092,-2.157,-2.5693;4.6927,-.0108,-2.8239;1.1742,.2901,-1.434;1.0525,1.2042,.6334;4.671,-.8522,1.1868;4.9244,-1.1882,-.0708;-1.6726,-.1352,-.3586;-3.6051,1.065,-.4751;-1.9995,-.1082,-1.8765;-3.3134,.7096,-1.9548;-3.0813,-.1863,.1858;-1.3334,1.2798,.0482;-2.5225,2.0158,-.0263;-.1645,1.8923,.4669;-2.5747,3.3534,.3016;-3.6753,-1.0649,.9661;-.2168,3.2457,.8177;-1.3989,3.9623,.7377;1.657,.46,-.3242;2.9426,-.1339,.0631;3.8894,-.7687,-.7681;3.5021,-.2219,1.3244;3.8811,-.946,-2.2457;5.6028,-1.1811,2.2445;-.9839,-.9148,-.0473;-4.6255,1.3708,-.2613;-2.1484,-1.1255,-2.2387;-1.1868,.3331,-2.4472;-3.2223,1.6057,-2.5675;-4.1287,.1117,-2.3619;-3.5007,3.9108,.2476;.6844,3.7359,1.1651;-1.4045,5.0056,1.0237;1.6036,1.4842,1.4303;3.1473,.0984,2.2909;2.8933,-.8654,-2.69;6.4605,-1.6782,1.8046;5.1364,-1.8458,2.9675;5.9343,-.2769,2.7488; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 1443 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 204 Dim 1038 ENuc 2607.6881231573 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 3.665e-06 Time for diagonalization 0.436 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.259 sec Total time needed 0.698 sec 17 17 9 9 8 7 7 7 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 1 383.11490639999977 AuxInfo=1/0/N:26,20,17,19,12,11,24,15,10,9,22,16,14,13,23,18,25,21,1,2,3,4,6,8,7,5/E:(19,20)(21,22)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,24.2,26.1/rA:41nClClFFO1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10s11;s9s10;s9;s10s14;s6s14;s15;s1s2s13;s16;s17s19;s5s6;s21;s8s22;s7s22;s3s4s23;s7;s9;s10;s11;s11;s12;s12;s17;s19;s20;s6;s24;s25;s26;s26;s26;/rC:-2.8689,-2.4498,1.6017;-5.3273,-.928,1.4412;4.4092,-2.157,-2.5693;4.6927,-.0108,-2.8239;1.1742,.2901,-1.434;1.0525,1.2042,.6334;4.671,-.8522,1.1868;4.9244,-1.1882,-.0708;-1.6726,-.1352,-.3586;-3.6051,1.065,-.4751;-1.9995,-.1082,-1.8765;-3.3134,.7096,-1.9548;-3.0813,-.1863,.1858;-1.3334,1.2798,.0482;-2.5225,2.0158,-.0263;-.1645,1.8923,.4669;-2.5747,3.3534,.3016;-3.6753,-1.0649,.9661;-.2168,3.2457,.8177;-1.3989,3.9623,.7377;1.657,.46,-.3242;2.9426,-.1339,.0631;3.8894,-.7687,-.768;3.5021,-.2219,1.3244;3.8811,-.946,-2.2457;5.6028,-1.1811,2.2445;-.9839,-.9148,-.0473;-4.6255,1.3708,-.2613;-2.1484,-1.1255,-2.2387;-1.1868,.3331,-2.4472;-3.2223,1.6057,-2.5675;-4.1287,.1117,-2.3619;-3.5007,3.9108,.2476;.6844,3.7359,1.1651;-1.4045,5.0056,1.0237;1.6036,1.4842,1.4303;3.1473,.0984,2.2909;2.8933,-.8654,-2.69;6.4605,-1.6782,1.8046;5.1364,-1.8458,2.9675;5.9343,-.2769,2.7488; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 383.11490639999977 AuxInfo=1/0/N:26,20,17,19,12,11,24,15,10,9,22,16,14,13,23,18,25,21,1,2,3,4,6,8,7,5/E:(19,20)(21,22)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,24.2,26.1/rA:41nClClFFO1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10s11;s9s10;s9;s10s14;s6s14;s15;s1s2s13;s16;s17s19;s5s6;s21;s8s22;s7s22;s3s4s23;s7;s9;s10;s11;s11;s12;s12;s17;s19;s20;s6;s24;s25;s26;s26;s26;/rC:-2.8689,-2.4498,1.6017;-5.3273,-.928,1.4412;4.4092,-2.157,-2.5693;4.6927,-.0108,-2.8239;1.1742,.2901,-1.434;1.0525,1.2042,.6334;4.671,-.8522,1.1868;4.9244,-1.1882,-.0708;-1.6726,-.1352,-.3586;-3.6051,1.065,-.4751;-1.9995,-.1082,-1.8765;-3.3134,.7096,-1.9548;-3.0813,-.1863,.1858;-1.3334,1.2798,.0482;-2.5225,2.0158,-.0263;-.1645,1.8923,.4669;-2.5747,3.3534,.3016;-3.6753,-1.0649,.9661;-.2168,3.2457,.8177;-1.3989,3.9623,.7377;1.657,.46,-.3242;2.9426,-.1339,.0631;3.8894,-.7687,-.7681;3.5021,-.2219,1.3244;3.8811,-.946,-2.2457;5.6028,-1.1811,2.2445;-.9839,-.9148,-.0473;-4.6255,1.3708,-.2613;-2.1484,-1.1255,-2.2387;-1.1868,.3331,-2.4472;-3.2223,1.6057,-2.5675;-4.1287,.1117,-2.3619;-3.5007,3.9108,.2476;.6844,3.7359,1.1651;-1.4045,5.0056,1.0237;1.6036,1.4842,1.4303;3.1473,.0984,2.2909;2.8933,-.8654,-2.69;6.4605,-1.6782,1.8046;5.1364,-1.8458,2.9675;5.9343,-.2769,2.7488; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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! ( 0.3s) GEPOL surface points 1655 GEPOL Volume 2755.6597 GEPOL Surface-area 1389.1626 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -2054.64047120 2607.68812316 -4662.32859436 -8007.41389179 3345.08529742 -0.04265668 -4103.39709122 2048.75662002 2.00287191 101.999969047024 101.999969047024 203.999938094048 -148.633297305710 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6175 -2765.6148 -674.7373 -674.7126 -522.8159 -395.1445 -393.4812 -393.4164 -284.0918 -283.0372 -282.6383 -281.0728 -281.0085 -280.8143 -280.5056 -280.4773 -280.2455 -280.1812 -280.1740 -280.0302 -279.9832 -279.7677 -279.7509 -279.7075 -279.5656 -279.5268 -260.9119 -260.9092 -199.7557 -199.7534 -199.5090 -199.5073 -199.5063 -199.5042 -37.4498 -35.7941 -32.7254 -32.0142 -29.0762 -28.5385 -27.7564 -26.8211 -26.1576 -25.9429 -25.3717 -24.0042 -23.5308 -23.5124 -23.2420 -22.8030 -22.0000 -21.0618 -20.6616 -19.8659 -19.5183 -18.9075 -18.6912 -18.4179 -18.0324 -17.8750 -17.6688 -17.6574 -17.0854 -16.8497 -16.5240 -16.3477 -16.0220 -15.7662 -15.4789 -15.3421 -15.1003 -14.9837 -14.7694 -14.6109 -14.5556 -14.3628 -14.2664 -13.9238 -13.8301 -13.6861 -13.5746 -13.5206 -13.1441 -12.8445 -12.7602 -12.5429 -12.2699 -12.2421 -11.9847 -11.8247 -11.6634 -11.6162 -11.3171 -11.2111 -10.9609 -10.7427 -10.2706 -9.8950 -9.7571 -9.2804 -8.8547 -8.7212 0.8968 1.6058 1.7114 1.9184 2.4612 2.5558 3.3651 3.5485 3.6657 3.9786 4.1191 4.3242 4.4285 4.5927 4.7296 4.7516 4.8931 4.9828 5.1547 5.3097 5.4158 5.5896 5.6798 5.9342 5.9963 6.0731 6.2292 6.3018 6.4540 6.6227 6.6380 6.8984 6.9840 7.0460 7.1956 7.3488 7.5064 7.5423 7.6135 7.7013 7.8358 8.0144 8.1269 8.2168 8.2963 8.4671 8.5033 8.6641 8.7215 8.8555 8.9642 9.2457 9.2808 9.3043 9.4668 9.5891 9.7231 9.8477 9.9023 10.0752 10.1949 10.2705 10.3369 10.4284 10.7912 10.8225 10.9050 11.1001 11.2282 11.4011 11.4488 11.4697 11.6072 11.6990 11.7885 11.9265 12.0064 12.0949 12.2360 12.3240 12.4550 12.4923 12.5370 12.7296 12.8100 12.8314 12.9488 13.0418 13.2132 13.4337 13.5654 13.5965 13.6197 13.6878 13.8418 13.9397 14.0836 14.2623 14.3396 14.4203 14.4818 14.5515 14.6075 14.8078 14.9344 15.0113 15.0802 15.1796 15.2513 15.4041 15.4843 15.5262 15.5957 15.6091 15.8353 15.9143 15.9553 16.1135 16.1994 16.3787 16.4621 16.5601 16.8422 16.9818 17.1202 17.1476 17.3944 17.6878 17.7050 17.7419 18.0130 18.1621 18.3106 18.4057 18.6434 18.8000 18.9586 19.0315 19.1729 19.3954 19.4804 19.5976 19.7957 19.8935 20.2132 20.4092 20.4880 20.6783 20.8075 20.8988 20.9431 21.0608 21.1161 21.2921 21.4509 21.6724 21.7003 21.8286 21.9914 22.1080 22.1699 22.3299 22.5201 22.6553 22.7467 22.8094 22.9894 23.0934 23.1759 23.4474 23.5799 23.6346 23.7849 24.0425 24.2103 24.3524 24.6076 24.7873 24.8852 25.0742 25.1794 25.3405 25.6546 25.8610 26.0675 26.1466 26.5186 26.5367 26.6118 26.8849 26.9039 27.1173 27.3314 27.5314 27.6441 27.7319 27.7747 27.9209 28.0864 28.1989 28.2746 28.4913 28.6986 28.8441 28.9792 29.2073 29.3837 29.5523 29.6851 29.8819 30.0764 30.2513 30.4112 30.4850 30.7358 30.9126 30.9911 31.1282 31.2547 31.4248 31.7615 31.8659 31.9547 32.1327 32.3166 32.3600 32.5106 32.6036 32.6895 32.7409 32.9958 33.1144 33.3260 33.4716 33.5716 33.6549 33.7766 33.8514 34.2142 34.4923 34.5588 34.6733 34.8010 35.0245 35.4086 35.6340 35.7983 35.8920 36.1094 36.1883 36.4934 36.5173 36.9260 37.1735 37.3430 37.3790 37.4801 37.5546 37.9065 38.0054 38.1743 38.3161 38.4544 38.6801 38.8117 39.0423 39.1313 39.2826 39.5117 39.5818 39.9652 40.0743 40.1641 40.2809 40.4260 40.5949 40.8350 41.1026 41.2149 41.2990 41.4421 41.4840 41.7105 41.9653 42.1208 42.1875 42.5158 42.6122 42.6909 42.8941 42.9645 43.0453 43.1713 43.4153 43.7526 43.8247 44.1261 44.2246 44.2955 44.3730 44.5433 44.7673 45.1096 45.2813 45.3660 45.9504 45.9730 46.0906 46.2346 46.4877 46.5973 46.7883 47.0603 47.2617 47.3453 47.5769 47.8824 48.3707 48.6055 48.7573 48.9024 49.1193 49.1893 49.3856 49.5513 49.9465 50.0720 50.2911 50.4334 50.6957 50.8354 50.9121 51.0038 51.1358 51.2361 51.4794 51.6008 51.7266 51.8981 52.0841 52.2293 52.2867 52.4934 52.6637 52.7007 52.8831 53.0359 53.1990 53.4261 53.5589 53.8139 53.8678 54.0586 54.1909 54.5023 54.6480 54.9948 55.6601 55.8063 56.1013 56.3274 56.5959 56.7637 57.0356 57.1123 57.2361 57.2983 57.7141 58.0410 58.3142 58.3402 58.5046 58.6780 59.0021 59.1796 59.2572 59.5144 59.6401 59.7572 59.8504 60.1293 60.3139 60.4826 60.7485 60.8348 61.3545 61.4340 61.5481 61.6181 61.7329 62.1503 62.3298 62.4985 62.7146 63.1824 63.2642 63.3345 63.5023 63.6184 63.9267 63.9746 64.3244 64.5235 64.7045 64.9116 64.9951 65.0775 65.3364 65.5889 65.6843 66.0112 66.1214 66.2816 66.4507 66.8149 66.8505 67.1053 67.4104 67.5898 67.9501 68.0065 68.1392 68.5511 68.8457 69.0200 69.5356 69.5517 69.7838 70.0732 70.5860 70.7536 70.7725 71.1078 71.2759 71.5155 71.8559 71.9811 72.1619 72.3836 72.6096 72.9712 73.0590 73.6075 73.7462 74.1011 74.4175 74.5000 74.7238 74.9890 75.0692 75.3400 75.4731 75.5841 75.9857 76.1297 76.6078 76.6316 76.8040 76.9291 77.0687 77.5087 77.5406 77.7889 78.0340 78.2493 78.4347 78.6220 78.6377 78.8662 79.0368 79.3808 79.5572 79.7404 79.9243 80.0834 80.1755 80.2700 80.6019 80.7191 81.0520 81.4263 81.5885 81.6501 81.8620 81.9392 82.2379 82.4594 82.5495 82.6075 82.7280 82.8448 83.0577 83.0751 83.4116 83.5074 83.7782 83.9120 84.1203 84.3129 84.3312 84.5506 84.7366 84.8496 84.9440 85.0914 85.2548 85.4056 85.4353 85.7581 85.8859 86.0968 86.1613 86.4989 86.6110 86.7391 86.9557 87.0998 87.2333 87.2984 87.5095 87.6572 87.8329 87.9525 88.1425 88.3713 88.5713 88.6097 88.9372 89.0345 89.0925 89.3422 89.5797 89.6612 89.8136 90.0584 90.1576 90.4003 90.5443 90.6438 90.7615 90.8565 91.0272 91.2512 91.3891 91.5153 91.6730 91.7738 91.9574 92.2320 92.3687 92.5487 92.6430 92.9785 93.1147 93.1464 93.2831 93.4118 93.4909 93.7219 93.8291 94.0777 94.2054 94.3212 94.5859 94.6276 94.7475 94.8101 95.0016 95.2440 95.4808 95.5521 95.8392 95.9785 96.2485 96.2806 96.5299 96.7282 96.7699 96.8427 96.8835 97.2082 97.3137 97.4886 97.5947 97.8403 97.9102 98.0868 98.2179 98.2458 98.4038 98.6380 98.8608 98.9510 99.0974 99.3100 99.5305 99.6616 99.9887 100.2225 100.3467 100.6508 100.7654 100.8320 100.9176 101.2167 101.3947 101.8257 101.8536 102.0949 102.1393 102.3776 102.4295 102.6436 102.9206 103.1121 103.2442 103.5014 103.5753 103.7637 103.9726 104.0754 104.4624 104.7221 104.7328 105.3138 105.3483 105.5935 105.7151 105.8719 106.1503 106.3490 106.4963 106.6944 106.7995 107.0889 107.4849 107.5107 107.6087 107.7320 107.7892 107.9653 108.1069 108.2228 108.2974 108.3402 108.5500 108.6974 108.9590 109.0329 109.1700 109.5587 109.6360 109.8189 109.8790 110.0248 110.3049 110.5422 110.5880 110.9131 111.1370 111.3351 111.3450 111.5483 111.8159 111.8753 112.2489 112.4263 112.9247 113.0392 113.1651 113.3131 113.4442 113.5377 113.7389 113.9432 114.0880 114.3360 114.6017 114.7018 114.7311 114.8509 115.2233 115.4095 115.6758 115.8840 116.2536 116.5713 116.7434 117.1262 117.3766 117.4682 117.6555 117.9082 118.1862 118.4616 118.5316 118.7447 118.9368 119.0486 119.1920 119.4152 119.4885 119.7432 119.9232 120.2126 120.3286 120.5512 120.6750 120.8292 120.9373 121.1408 121.4572 121.7210 121.9293 122.2745 122.4652 122.8802 123.1821 123.5587 123.6600 123.8082 124.1080 124.3907 124.6238 124.9483 125.2451 125.4564 125.6487 125.7491 126.2802 126.4399 126.5897 127.1686 127.3229 127.5408 128.1244 128.3317 128.5664 128.8077 129.2108 129.6065 129.7883 129.9841 130.2019 130.3671 130.6564 130.8316 131.1271 131.3253 131.6172 131.7234 132.5583 132.7032 132.8082 133.3552 133.6150 133.6821 134.3126 134.5979 134.8290 135.2080 135.2688 135.7195 135.8904 135.9788 136.2134 136.3718 136.8161 137.1684 137.5356 137.6073 137.9826 138.1524 138.3684 138.5900 138.7160 138.9277 139.4883 139.6665 139.9938 140.2605 140.3461 141.0590 141.3602 141.6203 141.8879 141.9712 142.1900 142.6065 142.7188 142.9455 143.3461 143.6283 143.7601 143.9408 144.1878 144.3795 144.7526 145.2060 145.4442 145.6594 145.9383 146.0945 146.6389 147.0437 147.2422 147.5656 147.6595 147.8750 148.1840 148.3838 148.4726 148.8235 148.9188 149.2763 149.8467 150.0185 150.3028 150.7138 150.8028 151.2181 151.7350 152.1564 152.2891 152.4664 152.5401 153.6274 153.8082 154.8263 155.2775 155.4351 155.6625 155.7674 156.0728 156.5296 157.2609 157.5090 157.8756 158.1521 158.2416 158.3774 158.7902 158.9841 159.6648 160.6503 160.9415 162.2998 162.7804 163.1332 164.3724 165.4949 166.3994 167.4974 168.5803 169.9130 170.6432 171.4173 173.6570 174.4181 176.8261 179.0202 179.6184 181.4506 183.3549 185.4072 189.3574 189.5356 189.5744 189.9145 190.1870 190.4583 190.8076 192.6177 193.3522 195.8711 196.3045 196.8117 197.2741 200.6290 201.1637 201.8000 203.1488 204.0159 207.3442 221.8862 221.9222 222.9770 223.0660 223.2143 223.8598 225.9350 226.6847 228.1386 228.8122 229.2691 230.5604 232.7277 235.5169 239.7026 243.6708 245.8086 246.3641 248.0812 248.9880 294.5927 294.7685 296.1983 297.3129 308.6435 313.8259 610.1274 621.4308 628.0830 629.0261 630.4992 632.0991 633.7129 635.5587 636.4962 639.4417 641.1420 641.4071 641.8627 644.4131 645.2415 647.1696 648.6795 659.8608 702.8597 708.6639 882.2964 900.5959 903.1717 1201.1999 1558.4140 1560.4683 -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 Cl Cl F F O N N N 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 -0.063974 -0.064180 -0.219487 -0.223493 -0.526337 -0.161939 0.115650 -0.310509 0.272392 0.233292 -0.201736 -0.180188 -0.238586 -0.156791 -0.115225 0.113041 -0.187538 0.011465 -0.217851 -0.118589 0.407624 -0.111457 -0.008667 -0.011724 0.261859 -0.152809 0.093461 0.085032 0.097463 0.095787 0.091516 0.096983 0.151862 0.143425 0.161764 0.176488 0.176380 0.113409 0.112026 0.130035 0.130125 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 Cl Cl F F O N N N 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 17.0640 17.0642 9.2195 9.2235 8.5263 7.1619 6.8843 7.3105 5.7276 5.7667 6.2017 6.1802 6.2386 6.1568 6.1152 5.8870 6.1875 5.9885 6.2179 6.1186 5.5924 6.1115 6.0087 6.0117 5.7381 6.1528 0.9065 0.9150 0.9025 0.9042 0.9085 0.9030 0.8481 0.8566 0.8382 0.8235 0.8236 0.8866 0.8880 0.8700 0.8699 17.0000 17.0000 9.0000 9.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0640 -0.0642 -0.2195 -0.2235 -0.5263 -0.1619 0.1157 -0.3105 0.2724 0.2333 -0.2017 -0.1802 -0.2386 -0.1568 -0.1152 0.1130 -0.1875 0.0115 -0.2179 -0.1186 0.4076 -0.1115 -0.0087 -0.0117 0.2619 -0.1528 0.0935 0.0850 0.0975 0.0958 0.0915 0.0970 0.1519 0.1434 0.1618 0.1765 0.1764 0.1134 0.1120 0.1300 0.1301 1.2606 1.2592 1.0511 1.0378 1.9859 3.2483 3.4077 2.9677 3.7602 3.8325 3.9078 3.9149 3.6454 3.8708 3.7815 3.7341 3.9398 4.0717 3.9801 3.8742 4.1057 3.5731 3.9208 4.0071 4.2203 3.8642 1.0272 1.0240 1.0072 1.0323 1.0122 1.0094 0.9987 1.0045 0.9879 1.0082 0.9937 1.0058 1.0084 0.9876 0.9877 1.2606 1.2592 1.0511 1.0378 1.9859 3.2483 3.4077 2.9677 3.7602 3.8325 3.9078 3.9149 3.6454 3.8708 3.7815 3.7341 3.9398 4.0717 3.9801 3.8742 4.1057 3.5731 3.9208 4.0071 4.2203 3.8642 1.0272 1.0240 1.0072 1.0323 1.0122 1.0094 0.9987 1.0045 0.9879 1.0082 0.9937 1.0058 1.0084 0.9876 0.9877 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.2231 1.2209 1.0765 1.0660 1.8383 0.9313 1.2716 0.9568 1.0883 1.3734 0.8875 1.6809 0.1020 0.8622 0.9147 0.9695 0.9846 0.8786 0.9413 0.9662 1.0050 0.9299 0.9959 1.0122 1.0029 0.9966 1.6800 1.3580 1.2999 1.3742 0.1039 1.3901 1.4090 0.9844 1.4498 0.9854 0.9822 0.9710 1.2428 1.4446 0.9454 0.9454 1.0345 0.9791 0.9734 0.9735 0 17 1 17 2 24 3 24 4 20 5 15 5 20 5 35 6 7 6 23 6 25 7 22 7 23 8 10 8 12 8 13 8 26 9 11 9 12 9 14 9 27 10 11 10 28 10 29 11 30 11 31 12 17 13 14 13 15 14 16 15 16 15 18 16 19 16 32 18 19 18 33 19 34 20 21 21 22 21 23 22 24 23 36 24 37 25 38 25 39 25 40 -0.021244937 -2054.661716140894 6.87249 -6.59191 0.28057 16.76605 -15.16010 1.60595 1.95858 1.21347 3.17205 3.56647 9.06524