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 41 Cl F F F O 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 2 2 2 3 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 6 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42nClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:-7.1151,-.5516,-1.2593;3.5862,-2.3876,-.6971;4.0033,-1.1572,1.0382;2.7426,-2.8612,1.2012;4.1762,.1852,-1.2885;-1.6985,-1.5334,.7428;2.6212,2.6388,.8909;2.1301,3.7878,.4178;.9857,3.1369,2.2356;3.103,1.041,-.9718;1.8514,.2714,-.5314;3.6415,1.8884,.2065;2.8331,1.9346,-2.1836;1.8276,-.9936,.0884;.6209,.9079,-.6897;.6153,-1.5662,.4609;-.5844,.3622,-.2871;-.5837,-.8982,.2793;3.0474,-1.8329,.3934;1.9204,2.261,1.9604;1.1588,4.0432,1.2559;-2.9392,-1.2546,.2297;-3.1753,-1.162,-1.1354;-3.9827,-1.1406,1.1356;-4.4643,-.9384,-1.5926;-5.2743,-.9324,.6783;-5.5047,-.8252,-.6837;4.1142,1.2448,.9445;4.4001,2.5816,-.1558;2.4271,1.3522,-3.0126;2.1511,2.7569,-1.9862;3.776,2.3771,-2.5067;.5778,1.8884,-1.1396;.5775,-2.5454,.9155;4.03,-.1706,-2.1722;-1.4943,.931,-.4227;2.1356,1.3596,2.5128;.5526,4.9303,1.161;-2.3716,-1.2657,-1.8527;-3.792,-1.2226,2.1975;-4.6486,-.8622,-2.6552;-6.0876,-.8493,1.3859; 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 1490 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 204 Dim 1058 ENuc 2659.1302775433 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 4.144e-06 Time for diagonalization 0.465 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.272 sec Total time needed 0.741 sec 17 9 9 9 8 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 1 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42nClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:-7.1151,-.5516,-1.2593;3.5862,-2.3876,-.6971;4.0033,-1.1572,1.0382;2.7426,-2.8612,1.2012;4.1762,.1852,-1.2885;-1.6985,-1.5334,.7428;2.6212,2.6388,.8909;2.1301,3.7878,.4178;.9857,3.1369,2.2356;3.103,1.041,-.9718;1.8514,.2714,-.5314;3.6415,1.8884,.2065;2.8331,1.9346,-2.1836;1.8276,-.9936,.0884;.6209,.9079,-.6897;.6153,-1.5662,.4609;-.5844,.3622,-.2871;-.5837,-.8982,.2793;3.0474,-1.8329,.3934;1.9204,2.261,1.9604;1.1588,4.0432,1.2559;-2.9392,-1.2546,.2297;-3.1753,-1.162,-1.1354;-3.9827,-1.1406,1.1356;-4.4643,-.9384,-1.5926;-5.2743,-.9324,.6783;-5.5047,-.8252,-.6837;4.1142,1.2448,.9445;4.4001,2.5816,-.1558;2.4271,1.3522,-3.0126;2.1511,2.7569,-1.9862;3.776,2.3771,-2.5067;.5778,1.8884,-1.1396;.5775,-2.5454,.9155;4.03,-.1706,-2.1722;-1.4943,.931,-.4227;2.1356,1.3596,2.5127;.5526,4.9303,1.161;-2.3716,-1.2657,-1.8527;-3.792,-1.2226,2.1975;-4.6486,-.8622,-2.6552;-6.0876,-.8493,1.3859; 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" 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42nClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:-7.1151,-.5516,-1.2593;3.5862,-2.3876,-.6971;4.0033,-1.1572,1.0382;2.7426,-2.8612,1.2012;4.1762,.1852,-1.2885;-1.6985,-1.5334,.7428;2.6212,2.6388,.8909;2.1301,3.7878,.4178;.9857,3.1369,2.2356;3.103,1.041,-.9718;1.8514,.2714,-.5314;3.6415,1.8884,.2065;2.8331,1.9346,-2.1836;1.8276,-.9936,.0884;.6209,.9079,-.6897;.6153,-1.5662,.4609;-.5844,.3622,-.2871;-.5837,-.8982,.2793;3.0474,-1.8329,.3934;1.9204,2.261,1.9604;1.1588,4.0432,1.2559;-2.9392,-1.2546,.2297;-3.1753,-1.162,-1.1354;-3.9827,-1.1406,1.1356;-4.4643,-.9384,-1.5926;-5.2743,-.9324,.6783;-5.5047,-.8252,-.6837;4.1142,1.2448,.9445;4.4001,2.5816,-.1558;2.4271,1.3522,-3.0126;2.1511,2.7569,-1.9862;3.776,2.3771,-2.5067;.5778,1.8884,-1.1396;.5775,-2.5454,.9155;4.03,-.1706,-2.1722;-1.4943,.931,-.4227;2.1356,1.3596,2.5128;.5526,4.9303,1.161;-2.3716,-1.2657,-1.8527;-3.792,-1.2226,2.1975;-4.6486,-.8622,-2.6552;-6.0876,-.8493,1.3859; 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! ( 0.4s) GEPOL surface points 1456 GEPOL Volume 2658.1890 GEPOL Surface-area 1312.0190 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1769.53573479 2659.13027754 -4428.66601233 -7714.97049080 3286.30447847 -0.03381929 -3533.34240759 1763.80667281 2.00324812 102.000079220436 102.000079220436 204.000158440872 -141.173358980948 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.3280 -675.3742 -675.3316 -675.3221 -524.8734 -523.5687 -394.9484 -393.2306 -392.3703 -286.6483 -281.8713 -281.8191 -281.7297 -281.4689 -281.4543 -280.9109 -280.8898 -280.8082 -280.4533 -280.1497 -280.1336 -280.1170 -280.0523 -280.0424 -280.0241 -279.9932 -279.2817 -260.6289 -199.4623 -199.2335 -199.2271 -39.2412 -36.7138 -36.5980 -33.1695 -33.1600 -31.5961 -28.2019 -27.7534 -27.3348 -26.4356 -26.1908 -24.8951 -24.7945 -24.0526 -23.8648 -22.9278 -22.4878 -22.3802 -20.9517 -20.5048 -20.3085 -20.1553 -19.8619 -19.6130 -19.2430 -19.1351 -18.9680 -18.6053 -17.8573 -17.1561 -16.8708 -16.6488 -16.5284 -16.3365 -16.1643 -16.0515 -15.8098 -15.6099 -15.2164 -15.1084 -15.0880 -14.8563 -14.7251 -14.6191 -14.4485 -14.3793 -14.2065 -14.1301 -14.0643 -13.9008 -13.7967 -13.6282 -13.3674 -13.1262 -12.9574 -12.9021 -12.7017 -12.3884 -12.0938 -11.9756 -11.8021 -11.5432 -11.2529 -10.7367 -10.6860 -10.4850 -9.9550 -9.8224 -9.7110 -9.3480 -8.4901 0.8779 1.2304 1.4796 1.7455 2.1407 3.0637 3.2768 3.4771 3.9351 4.0007 4.3608 4.5349 4.5590 4.6436 4.7706 4.8622 5.0674 5.0899 5.1794 5.2774 5.4014 5.5283 5.6945 5.7764 6.0318 6.0660 6.2597 6.3706 6.4359 6.5255 6.6260 6.7890 6.9216 7.0856 7.2024 7.3280 7.5718 7.6079 7.6560 7.8425 8.0965 8.1170 8.2906 8.3464 8.5294 8.6007 8.7430 8.8422 8.9138 9.0826 9.1214 9.2093 9.3590 9.4371 9.5536 9.6864 9.7517 9.9981 10.0638 10.1549 10.2381 10.3549 10.5848 10.6463 10.7492 10.7939 10.9613 11.0079 11.1940 11.2838 11.3357 11.4227 11.4825 11.6694 11.7707 11.9888 12.0293 12.0998 12.1890 12.2562 12.3391 12.5528 12.6689 12.7079 12.8478 13.0126 13.1139 13.2459 13.2862 13.3320 13.4263 13.4999 13.6311 13.6920 13.8140 14.0036 14.0536 14.1246 14.1924 14.3502 14.4778 14.5059 14.6552 14.7283 14.9007 14.9655 15.0968 15.1868 15.2593 15.3642 15.6257 15.6707 15.8399 15.9056 15.9589 16.0262 16.2416 16.4971 16.6600 16.6748 16.8605 17.0092 17.1489 17.3352 17.3881 17.6084 17.7389 17.8570 17.9317 17.9527 18.2585 18.3301 18.5834 18.7009 18.7953 19.0236 19.1063 19.2638 19.3534 19.5624 19.6518 19.7507 19.8503 20.0376 20.1151 20.1979 20.3458 20.5059 20.7260 20.8422 20.9610 21.0788 21.2344 21.4658 21.4776 21.6396 21.7794 22.0293 22.1828 22.2347 22.3085 22.5369 22.6797 22.8372 22.9961 23.0926 23.1910 23.3452 23.4665 23.6850 23.7379 23.8873 23.9862 24.1077 24.2873 24.4416 24.6705 24.8916 24.9988 25.1319 25.2065 25.4711 25.5243 25.7160 25.8525 25.9957 26.0928 26.2042 26.4272 26.5832 26.6824 26.8171 26.9877 27.3930 27.6060 27.7142 27.7830 27.9727 28.0967 28.2893 28.3238 28.4657 28.8503 28.9233 29.0312 29.1150 29.2027 29.3365 29.5756 29.7605 29.9098 29.9839 30.1405 30.3334 30.5405 30.5947 30.7427 30.9606 31.0578 31.2894 31.4010 31.6874 31.8071 31.9451 32.2122 32.3819 32.5145 32.7619 32.9556 32.9952 33.2438 33.5592 33.5934 33.8165 33.9273 34.0545 34.2576 34.3628 34.4984 34.8647 35.0139 35.0560 35.2615 35.3762 35.5687 35.7833 35.8716 36.1696 36.2707 36.4360 36.6693 36.8919 37.0385 37.1044 37.2060 37.2238 37.4284 37.5823 37.7856 37.8668 38.0998 38.2957 38.3944 38.5771 38.8583 38.9201 38.9996 39.0962 39.2907 39.4161 39.5196 39.7770 39.8841 40.1890 40.2383 40.4679 40.5522 40.7190 40.8476 41.1760 41.5877 41.6805 41.8656 41.9428 41.9954 42.1552 42.4575 42.5225 42.8368 42.9754 43.1955 43.4341 43.4489 43.5505 43.6437 43.7837 43.9631 44.0936 44.2420 44.2476 44.3586 44.5747 44.9566 45.1017 45.3000 45.4547 45.5298 45.8881 46.0361 46.3244 46.3987 46.6237 46.7839 46.9127 47.0593 47.1367 47.2194 47.4670 47.5681 47.7562 47.9174 48.0752 48.3943 48.7431 48.8667 49.0159 49.1712 49.2300 49.4529 49.6574 49.7738 50.0233 50.2066 50.6829 50.8800 50.9479 51.0040 51.0892 51.6737 51.7815 51.9370 52.1513 52.3752 52.3973 52.6273 52.6643 52.8775 53.2161 53.2914 53.4222 53.7123 53.8563 54.0547 54.3277 54.5482 54.7000 54.9138 55.1297 55.2320 55.3814 55.7173 55.7994 56.1820 56.4898 56.7365 56.8846 56.9385 57.2089 57.3712 57.5761 57.8453 57.8734 58.0565 58.4502 58.5416 58.8634 59.1519 59.4059 59.5663 59.7603 59.8781 59.9428 60.1185 60.4552 60.5882 60.6523 60.9592 61.0734 61.2821 61.7037 61.8084 62.1787 62.2477 62.5697 62.6997 62.9029 62.9347 63.2560 63.6864 63.8883 64.2126 64.2783 64.5227 64.7052 64.8224 65.0397 65.1700 65.5847 65.7291 65.7948 65.9684 66.4003 66.4520 66.5516 66.7974 67.2759 67.4778 67.6311 67.8369 67.9228 68.1345 68.2866 68.4102 68.8517 68.9363 69.4146 69.7855 69.9328 70.2703 70.6006 71.3101 71.5914 72.1178 72.2294 72.5039 72.6803 72.9249 73.2044 73.3981 73.8684 74.0214 74.0741 74.5811 74.7183 75.1160 75.2382 75.6625 75.9684 76.2375 76.3288 76.4144 76.4827 76.9472 76.9626 77.1240 77.2407 77.4697 77.5960 77.8365 78.0022 78.3249 78.4122 78.7507 78.8017 78.8766 78.9832 79.3125 79.4878 79.6697 79.7803 80.0532 80.2154 80.3185 80.5330 80.7232 81.0713 81.1545 81.2352 81.4122 81.5629 81.6692 81.7952 81.9069 82.0454 82.0892 82.3528 82.5351 82.6185 82.7738 82.7925 82.9467 83.0925 83.3067 83.4653 83.5910 83.6897 83.8944 84.0087 84.2678 84.5166 84.6467 84.8855 84.9642 85.0387 85.1063 85.3881 85.4787 85.6252 85.8406 85.8891 86.0001 86.3437 86.6144 86.6335 86.8691 87.0820 87.1916 87.2951 87.3341 87.6345 87.7211 87.9126 87.9949 88.1687 88.3446 88.4481 88.6721 88.7985 88.8740 88.9495 89.0335 89.1590 89.3296 89.4225 89.5620 89.7796 89.9533 90.0722 90.1350 90.3241 90.4979 90.7787 90.8906 90.9272 91.0664 91.2289 91.3198 91.5197 91.7156 91.9149 92.1092 92.1559 92.3196 92.3758 92.4892 92.5161 92.6376 92.8533 93.1366 93.1783 93.4138 93.4761 93.7849 93.9601 94.0494 94.2111 94.2360 94.3700 94.5966 94.8511 94.9833 95.1348 95.4389 95.4523 95.6438 95.7378 96.0076 96.0170 96.3538 96.4882 96.6500 96.8019 97.0036 97.0723 97.2856 97.4128 97.6707 97.8418 97.9243 98.0092 98.1484 98.1974 98.5609 98.7230 98.8733 98.9098 99.1599 99.3404 99.4125 99.6188 99.6576 99.8767 100.0897 100.2060 100.4754 100.8505 101.1819 101.2663 101.5186 101.6062 101.7974 102.2197 102.6091 102.7242 102.8917 103.0362 103.1618 103.2413 103.8223 103.9851 104.0255 104.1018 104.2079 104.3178 104.5394 104.7956 104.9467 105.1092 105.3518 105.5165 105.6400 105.7813 105.9512 106.1561 106.2727 106.5348 106.5922 106.7996 106.9015 107.0718 107.2019 107.2995 107.3855 107.6253 107.8939 108.0270 108.1670 108.4347 108.5386 108.7500 108.8212 108.9583 109.1830 109.4089 109.5518 109.8771 110.0480 110.1522 110.4904 110.7385 110.8763 111.0842 111.3661 111.4743 111.6068 111.7918 112.0455 112.2202 112.3107 112.6264 112.7970 113.0217 113.1173 113.3113 113.4799 113.5936 113.9142 114.1815 114.3028 114.5301 114.6135 114.7861 114.7993 115.1306 115.2060 115.4441 115.6024 115.9433 116.0185 116.0650 116.3000 116.6192 116.7765 117.1187 117.2016 117.3624 117.6484 117.8518 117.8851 117.9498 118.2693 118.4925 118.7984 119.0432 119.3163 119.4055 119.5385 119.6441 119.7684 119.9420 120.1253 120.3953 120.6617 120.7674 120.9189 121.0028 121.2529 121.3491 121.6380 122.0876 122.2560 122.4783 122.8333 122.8994 123.2729 123.3923 123.5404 123.9575 124.4720 124.8613 124.9962 125.3110 125.5968 125.8374 126.4138 126.6035 126.7689 127.3612 127.6894 127.9555 128.2725 128.5935 128.8275 129.1139 129.3602 129.7625 130.0708 130.2439 130.2546 130.7871 130.9170 131.0821 131.5452 131.6183 131.7360 131.8309 131.9495 132.1469 132.6340 132.7618 132.9433 133.3717 133.6339 133.9753 134.0795 134.2876 134.5598 134.7451 135.1877 135.3567 135.9747 136.4754 136.5080 136.9399 137.1210 137.5821 137.9154 138.1098 138.4241 138.4426 138.7363 139.0561 139.3236 139.5390 139.6571 139.9080 140.2411 140.4580 140.7362 141.0605 141.2760 141.9520 142.1753 142.5409 142.7759 142.9594 143.2277 143.4671 143.8922 144.1461 144.4705 144.6191 145.2735 145.5309 145.8062 146.3713 146.7070 146.9481 147.0538 147.5916 147.6093 147.8843 148.0074 148.1435 148.4482 148.5036 149.0471 149.2155 149.5297 149.8891 150.2632 150.5056 151.2910 151.5332 151.8429 152.0016 152.4270 152.5523 153.0690 153.3418 153.4614 153.7195 154.2938 154.6591 154.9508 155.3168 155.8254 155.9898 156.2892 156.4039 156.7501 156.9482 157.4102 157.4545 158.2535 158.4064 158.6202 159.3147 159.5920 159.9046 160.4708 160.7724 161.0275 161.5496 162.5978 163.5541 165.8465 166.9608 167.4530 168.6658 169.1316 171.1241 171.4526 172.5295 172.7238 173.9035 175.9340 179.9493 180.4872 182.5112 183.0480 184.6364 186.3964 186.5134 187.5640 187.6379 188.7409 188.7749 188.8721 188.9423 189.0778 189.2497 189.5135 189.5359 190.0018 190.8172 192.5448 192.7819 192.9463 193.7481 194.7226 195.1265 195.2383 196.3697 196.9885 197.3201 202.0055 203.0255 203.6322 204.6259 205.1336 206.3896 206.9024 209.0115 209.5398 210.3378 221.5440 222.8181 223.3942 227.2000 228.4638 229.2377 229.5316 229.8852 233.1360 234.5007 236.3161 239.0731 241.2666 241.4594 244.8007 246.4151 247.7889 248.6595 251.2473 251.9809 294.7881 297.3030 312.4050 614.2007 619.2142 625.1344 625.9743 628.0429 631.7195 632.1011 634.4438 634.9252 636.5969 637.1516 638.6164 640.7924 643.1624 649.7901 649.9705 653.8437 656.3833 712.1003 878.9582 883.6714 902.1152 1210.3346 1214.6045 1559.6617 1561.4036 1566.1880 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 Cl F F F O 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 -0.100896 -0.178348 -0.175558 -0.185944 -0.411331 -0.330499 0.134600 -0.369878 -0.404329 0.428229 -0.053282 -0.157155 -0.311728 -0.203323 -0.207951 -0.103625 -0.175394 0.253283 0.549472 0.059584 0.072446 0.322657 -0.225777 -0.262663 -0.118211 -0.103332 0.058844 0.145698 0.127532 0.121687 0.087388 0.116211 0.152016 0.133002 0.222324 0.158928 0.164237 0.162648 0.159939 0.152318 0.148604 0.147576 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 Cl F F F O 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 17.1009 9.1783 9.1756 9.1859 8.4113 8.3305 6.8654 7.3699 7.4043 5.5718 6.0533 6.1572 6.3117 6.2033 6.2080 6.1036 6.1754 5.7467 5.4505 5.9404 5.9276 5.6773 6.2258 6.2627 6.1182 6.1033 5.9412 0.8543 0.8725 0.8783 0.9126 0.8838 0.8480 0.8670 0.7777 0.8411 0.8358 0.8374 0.8401 0.8477 0.8514 0.8524 17.0000 9.0000 9.0000 9.0000 8.0000 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 -0.1009 -0.1783 -0.1756 -0.1859 -0.4113 -0.3305 0.1346 -0.3699 -0.4043 0.4282 -0.0533 -0.1572 -0.3117 -0.2033 -0.2080 -0.1036 -0.1754 0.2533 0.5495 0.0596 0.0724 0.3227 -0.2258 -0.2627 -0.1182 -0.1033 0.0588 0.1457 0.1275 0.1217 0.0874 0.1162 0.1520 0.1330 0.2223 0.1589 0.1642 0.1626 0.1599 0.1523 0.1486 0.1476 1.2029 1.1132 1.1156 1.1086 2.0155 2.0821 3.3101 2.8597 3.0220 3.6986 3.5478 3.8387 3.9283 3.8898 3.9413 3.9675 4.0050 3.7887 4.4430 4.0718 4.0306 3.6524 3.9793 4.0529 3.9526 3.9411 3.8443 1.0090 1.0145 1.0005 1.0232 1.0067 0.9932 1.0280 1.0108 0.9950 1.0009 0.9953 0.9944 1.0052 1.0023 1.0013 1.2029 1.1132 1.1156 1.1086 2.0155 2.0821 3.3101 2.8597 3.0220 3.6986 3.5478 3.8387 3.9283 3.8898 3.9413 3.9675 4.0050 3.7887 4.4430 4.0718 4.0306 3.6524 3.9793 4.0529 3.9526 3.9411 3.8443 1.0090 1.0145 1.0005 1.0232 1.0067 0.9932 1.0280 1.0108 0.9950 1.0009 0.9953 0.9944 1.0052 1.0023 1.0013 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.0040 1.1374 1.1154 1.1269 1.0041 0.9759 0.9684 0.9156 1.0322 0.8609 1.3473 0.1031 1.6224 1.5780 1.3776 0.8657 0.8600 0.9623 1.2988 1.3077 1.0028 1.0016 0.9951 0.9671 0.9911 1.4572 1.0310 1.4772 0.9929 1.3833 0.9647 1.3649 0.9577 0.9636 0.9630 1.3457 1.3823 1.4375 0.9713 1.4369 0.9837 1.3735 0.9749 1.3650 0.9794 0 26 1 18 2 18 3 18 4 9 4 34 5 17 5 21 6 7 6 11 6 19 7 19 7 20 8 19 8 20 9 10 9 11 9 12 10 13 10 14 11 27 11 28 12 29 12 30 12 31 13 15 13 18 14 16 14 32 15 17 15 33 16 17 16 35 19 36 20 37 21 22 21 23 22 24 22 38 23 25 23 39 24 26 24 40 25 26 25 41 -0.023745931 -1769.559480718792 6.00829 -5.88382 0.12447 18.49826 -18.48421 0.01405 -6.14625 4.81927 -1.32698 1.33288 3.38792