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 37 38 39 Cl Cl F F F O O O N N N 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 1 1 2 2 2 3 3 3 4 4 4 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 6 398.0800095999998 AuxInfo=1/0/N:26,23,25,13,15,21,19,12,18,16,20,14,24,22,17,2,1,3,4,5,11,10,9,8,7,6/E:(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,21.2,24.1,25.1/rA:40nClClFFFOO1O1NNN2C3CC3C3CC3C3C3C3C3CCC3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;;s12;s9;s12s14;s1s13;s7s9s10;s2s12;s10s11;s3s14;s18s20;s4s5s10;s19;s6s8s16;s6;s25;s13;s13;s15;s16;s21;s22;s23;s23;s23;s25;s25;s26;s26;s26;/rC:-4.9403,1.6377,-1.3588;-3.6222,-2.7258,.2966;1.2441,-2.6163,1.4614;5.978,.3448,.3446;5.6052,.3796,-1.7867;-2.2821,1.4565,1.295;3.1262,-2.2362,-.6582;-2.246,2.711,-.5616;1.7823,-.4144,-.1131;3.8715,-.0352,-.3787;1.9542,.9333,.0365;-1.8423,-.924,-.6682;-2.959,-.2161,-1.382;.5029,-.9811,-.0508;-.5505,-.4207,-.7548;-3.6683,.7725,-.4501;2.9417,-1.0627,-.4085;-2.0419,-2.0441,.1359;3.2088,1.1507,-.1221;.2531,-2.0871,.7467;-1.0052,-2.6418,.8335;5.2507,-.2306,-.635;3.8454,2.4804,-.0256;-2.6693,1.7842,.0808;-1.2032,2.1965,1.9051;-1.6727,3.4972,2.5101;-3.6965,-.9207,-1.7653;-2.5559,.3286,-2.2362;-.363,.4428,-1.3806;-4.1591,.2524,.3712;-1.1706,-3.5071,1.4612;5.4804,-1.2921,-.6953;4.5189,2.537,.8288;3.0723,3.234,.0994;4.4144,2.7172,-.9238;-.8252,1.5278,2.6756;-.4068,2.3532,1.177;-.8347,3.959,3.0329;-2.024,4.2035,1.7596;-2.4677,3.3341,3.2373; 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 1432 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 1024 ENuc 2800.5430553456 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 7.010e-06 Time for diagonalization 0.377 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.165 sec Total time needed 0.547 sec 17 17 9 9 9 8 8 8 7 7 7 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 1 398.0800095999998 AuxInfo=1/0/N:26,23,25,13,15,21,19,12,18,16,20,14,24,22,17,2,1,3,4,5,11,10,9,8,7,6/E:(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,21.2,24.1,25.1/rA:40nClClFFFOO1O1NNN2C3CC3C3CC3C3C3C3C3CCC3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;;s12;s9;s12s14;s1s13;s7s9s10;s2s12;s10s11;s3s14;s18s20;s4s5s10;s19;s6s8s16;s6;s25;s13;s13;s15;s16;s21;s22;s23;s23;s23;s25;s25;s26;s26;s26;/rC:-4.9403,1.6377,-1.3588;-3.6222,-2.7258,.2966;1.2441,-2.6163,1.4614;5.978,.3448,.3446;5.6052,.3796,-1.7867;-2.2821,1.4565,1.295;3.1262,-2.2362,-.6582;-2.246,2.711,-.5616;1.7823,-.4144,-.1131;3.8715,-.0352,-.3787;1.9542,.9333,.0365;-1.8423,-.924,-.6682;-2.959,-.2161,-1.382;.5029,-.9811,-.0508;-.5505,-.4207,-.7548;-3.6683,.7725,-.4501;2.9417,-1.0627,-.4085;-2.0419,-2.0441,.1359;3.2088,1.1507,-.1221;.2531,-2.0871,.7467;-1.0052,-2.6418,.8335;5.2507,-.2306,-.635;3.8454,2.4804,-.0256;-2.6693,1.7842,.0808;-1.2032,2.1965,1.9051;-1.6727,3.4972,2.5101;-3.6965,-.9207,-1.7653;-2.5559,.3286,-2.2362;-.363,.4428,-1.3806;-4.1591,.2524,.3712;-1.1706,-3.5071,1.4612;5.4804,-1.2921,-.6953;4.5189,2.537,.8288;3.0723,3.2339,.0994;4.4144,2.7172,-.9238;-.8252,1.5278,2.6756;-.4068,2.3532,1.177;-.8347,3.9589,3.0329;-2.024,4.2035,1.7596;-2.4677,3.3341,3.2373; 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" 398.0800095999998 AuxInfo=1/0/N:26,23,25,13,15,21,19,12,18,16,20,14,24,22,17,2,1,3,4,5,11,10,9,8,7,6/E:(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,21.2,24.1,25.1/rA:40nClClFFFOO1O1NNN2C3CC3C3CC3C3C3C3C3CCC3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;;s12;s9;s12s14;s1s13;s7s9s10;s2s12;s10s11;s3s14;s18s20;s4s5s10;s19;s6s8s16;s6;s25;s13;s13;s15;s16;s21;s22;s23;s23;s23;s25;s25;s26;s26;s26;/rC:-4.9403,1.6377,-1.3588;-3.6222,-2.7258,.2966;1.2441,-2.6163,1.4614;5.978,.3448,.3446;5.6052,.3796,-1.7867;-2.2821,1.4565,1.295;3.1262,-2.2362,-.6582;-2.246,2.711,-.5616;1.7823,-.4144,-.1131;3.8715,-.0352,-.3787;1.9542,.9333,.0365;-1.8423,-.924,-.6682;-2.959,-.2161,-1.382;.5029,-.9811,-.0508;-.5505,-.4207,-.7548;-3.6683,.7725,-.4501;2.9417,-1.0627,-.4085;-2.0419,-2.0441,.1359;3.2088,1.1507,-.1221;.2531,-2.0871,.7467;-1.0052,-2.6418,.8335;5.2507,-.2306,-.635;3.8454,2.4804,-.0256;-2.6693,1.7842,.0808;-1.2032,2.1965,1.9051;-1.6727,3.4972,2.5101;-3.6965,-.9207,-1.7653;-2.5559,.3286,-2.2362;-.363,.4428,-1.3806;-4.1591,.2524,.3712;-1.1706,-3.5071,1.4612;5.4804,-1.2921,-.6953;4.5189,2.537,.8288;3.0723,3.234,.0994;4.4144,2.7172,-.9238;-.8252,1.5278,2.6756;-.4068,2.3532,1.177;-.8347,3.959,3.0329;-2.024,4.2035,1.7596;-2.4677,3.3341,3.2373; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 2317 GEPOL Volume 2642.4564 GEPOL Surface-area 1444.5620 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -2190.10687085 2800.54305535 -4990.64992619 -8582.74885717 3592.09893098 -0.03962927 -4374.02866289 2183.92179205 2.00283210 104.999987191995 104.999987191995 209.999974383990 -156.800183963691 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5461 -2765.1250 -675.2868 -675.2823 -675.2312 -524.9920 -523.4258 -523.1112 -395.0150 -394.6281 -393.6723 -285.4610 -283.9239 -283.7162 -282.6523 -282.3489 -281.9306 -281.8950 -281.5500 -281.1336 -280.6538 -280.4087 -280.3930 -280.2852 -279.8438 -279.2593 -260.8189 -260.3975 -199.6547 -199.4203 -199.4084 -199.2352 -198.9922 -198.9916 -38.2265 -37.2539 -36.4169 -33.9430 -33.8675 -31.7412 -31.4540 -29.8528 -28.2604 -27.3012 -27.1239 -26.2455 -25.0929 -24.4367 -24.3813 -23.7067 -23.2669 -22.7088 -21.7737 -21.1092 -20.7779 -20.3200 -20.2555 -19.5351 -18.7605 -18.6861 -18.4683 -18.1777 -17.9547 -17.7648 -17.3278 -17.1330 -16.6227 -16.4485 -16.3654 -16.1816 -15.8474 -15.5452 -15.2857 -15.1790 -15.1521 -15.0038 -14.7652 -14.7018 -14.6614 -14.4406 -14.3791 -14.2864 -14.0360 -13.9234 -13.5212 -13.3917 -13.2216 -13.1817 -13.0398 -12.8973 -12.7295 -12.6017 -12.3826 -12.1885 -11.8396 -11.6266 -11.4750 -11.2825 -11.1638 -11.0134 -10.7787 -10.6855 -9.9045 -9.5217 -8.7757 0.8237 1.2066 1.7300 2.1361 2.8682 3.0465 3.3158 3.4347 3.8117 3.8378 4.1300 4.2267 4.4868 4.7509 4.8363 4.9083 5.0224 5.2884 5.3310 5.4364 5.5528 5.6728 5.7178 5.7551 5.9788 6.0558 6.1636 6.2080 6.2452 6.6936 6.7920 6.9219 7.0161 7.0274 7.1682 7.3061 7.4502 7.6920 7.8749 7.9392 8.2308 8.3137 8.3326 8.4664 8.4961 8.6246 8.7280 8.8813 9.0934 9.2224 9.2901 9.4719 9.4836 9.7127 9.8207 9.8841 9.9590 10.0031 10.2633 10.5223 10.5581 10.6831 10.8311 10.9043 11.0116 11.0795 11.1467 11.3757 11.4477 11.5349 11.6182 11.9198 11.9714 12.0206 12.2074 12.2619 12.4483 12.5491 12.5878 12.7358 12.8285 12.9089 13.0174 13.0512 13.2271 13.2710 13.4278 13.6662 13.7478 13.8512 14.0710 14.1409 14.2429 14.3219 14.3836 14.4988 14.5733 14.6562 14.7099 14.8240 14.8921 14.9556 15.0491 15.2142 15.2609 15.4761 15.7517 15.7730 15.8470 15.9685 16.0076 16.3290 16.3486 16.5004 16.6398 16.6914 16.8216 16.8953 16.9788 17.0555 17.2468 17.3647 17.5243 17.5605 17.7423 18.0888 18.1373 18.3392 18.4187 18.7059 18.7887 19.0884 19.1557 19.2527 19.3105 19.5398 19.6933 19.8975 20.0014 20.0551 20.4558 20.5732 20.7187 20.9028 21.0640 21.2526 21.2775 21.3775 21.5060 21.6242 21.7179 21.7660 21.9845 22.2052 22.3667 22.5385 22.6021 22.8459 22.9593 23.1108 23.1657 23.2216 23.5635 23.8224 23.9764 24.0798 24.2688 24.3251 24.4405 24.6076 24.9167 25.3519 25.4077 25.6560 25.7987 25.8117 26.2144 26.2918 26.4553 26.6578 26.7551 26.9273 27.1005 27.1819 27.3396 27.3845 27.6535 27.7121 27.8394 28.0232 28.1854 28.2346 28.4043 28.6090 28.8722 28.9711 29.1352 29.2018 29.4078 29.5165 29.7688 29.8742 30.0294 30.1565 30.3339 30.3938 30.5337 30.6729 30.8944 31.0200 31.0855 31.4053 31.5499 31.6778 31.8546 32.1754 32.2786 32.5268 32.5902 32.8833 33.1297 33.1941 33.2995 33.3260 33.5727 33.8387 33.9388 34.0406 34.4236 34.5260 34.6330 34.8797 35.0255 35.3012 35.4325 35.6467 35.7440 35.8320 35.9553 36.1006 36.5551 36.6558 36.9232 37.0512 37.1760 37.3108 37.5436 37.7883 37.9648 38.2237 38.5422 38.5863 38.7323 39.0919 39.2381 39.3321 39.4727 39.6547 39.9251 40.2373 40.3626 40.5683 40.7431 41.0108 41.2585 41.5658 41.7119 41.7562 41.9683 42.0325 42.1791 42.3711 42.4725 42.5161 42.7730 42.9075 42.9562 43.0642 43.3800 43.4144 43.7681 43.9735 44.0754 44.1954 44.3629 44.4857 44.5752 44.7766 44.9579 45.0255 45.2401 45.4582 45.5716 45.6517 46.0042 46.1380 46.2419 46.5719 46.7335 46.9060 47.0786 47.1861 47.2594 47.6922 47.8779 47.9681 48.3705 48.7151 48.8728 49.0363 49.1292 49.2773 49.8395 50.0818 50.5394 50.6717 50.7501 50.8455 51.1340 51.4240 51.4976 51.5979 51.9544 52.3297 52.5331 52.6315 52.7733 52.9246 53.1740 53.3301 53.6458 53.8357 53.9030 54.2398 54.3439 54.3565 54.5762 54.8161 55.2011 55.3965 55.5814 55.6973 55.9924 56.0533 56.4257 56.5093 56.9031 57.0664 57.2509 57.6011 57.8365 57.9990 58.3257 58.3830 58.5947 58.8408 58.8953 59.2400 59.3487 59.6172 59.8400 59.9584 60.0819 60.2296 60.3721 60.5922 60.8233 61.0296 61.0953 61.5289 61.7941 61.8937 61.9719 62.5204 62.5782 62.7564 62.8216 63.1320 63.2382 63.3590 63.6269 63.7801 63.9500 64.0869 64.1284 64.1884 64.4288 64.6718 64.9323 65.0584 65.2489 65.3598 65.5680 65.5994 65.6774 65.8480 65.9321 66.3018 66.5629 66.6724 67.1099 67.3213 67.5519 67.6019 67.8051 68.2758 68.4156 68.7321 68.9895 69.6251 69.9643 70.0699 70.1609 70.4917 70.9262 71.0823 71.3751 71.5715 71.7388 72.0105 72.5337 72.5784 72.7724 72.9376 73.1798 73.2233 73.4282 73.7586 74.1758 74.5782 74.8517 75.0271 75.1864 75.3684 75.6808 75.7289 76.0901 76.2991 76.5579 76.6874 77.3724 77.4718 77.6776 77.7765 78.2874 78.4333 78.5162 78.6214 78.7803 78.9269 79.0845 79.2939 79.5807 79.7080 79.9146 80.1871 80.2250 80.6066 80.7526 80.8643 81.1829 81.2360 81.3700 81.7309 81.8959 81.9412 82.1380 82.2108 82.3912 82.5765 82.7066 82.8581 83.1387 83.2380 83.3898 83.5351 83.7566 83.8788 84.1055 84.1851 84.3951 84.6245 84.6290 85.1032 85.1602 85.2880 85.4609 85.5755 85.7349 85.8265 86.0675 86.2010 86.2117 86.3809 86.5513 86.7576 86.8520 87.0770 87.2944 87.3954 87.5156 87.5942 87.8416 88.1198 88.2457 88.4486 88.4675 88.5700 88.7186 89.2376 89.2829 89.3738 89.5682 89.6289 89.7286 89.9185 90.2363 90.2790 90.5738 90.6503 90.8613 90.9950 91.1000 91.2311 91.3806 91.5076 91.8485 91.9140 92.1461 92.4197 92.6308 92.7818 92.8645 93.0252 93.2094 93.3475 93.5067 93.6506 93.7746 93.9296 94.2786 94.5329 94.5605 94.6143 94.9915 95.1462 95.3223 95.6203 95.6537 95.7924 96.0550 96.1829 96.4046 96.4332 96.7757 97.0590 97.1299 97.5836 97.6246 97.7228 98.0077 98.0742 98.2642 98.4943 98.6240 98.7393 98.8678 98.8838 99.1547 99.2328 99.2872 99.7465 99.9411 100.2822 100.5585 100.7096 100.9914 101.1928 101.3842 101.4498 101.7588 101.8583 102.2263 102.4376 102.5290 102.7035 102.8161 103.0436 103.2813 103.6894 103.8704 103.9483 104.1513 104.3936 104.5839 104.7739 105.1182 105.4139 105.4500 105.6462 105.7875 105.8412 106.1370 106.2842 106.5829 106.6832 106.6993 107.1990 107.4117 107.5825 107.6554 107.8859 108.0170 108.3185 108.5253 108.7479 109.1246 109.2417 109.4174 109.5057 109.8466 110.0910 110.1921 110.3925 110.4796 110.8000 111.0383 111.3029 111.5127 111.6758 111.8676 112.2454 112.4138 112.4883 112.6371 112.7455 113.0240 113.1254 113.3115 113.4447 113.8600 113.9929 114.0872 114.2561 114.3872 114.4998 114.6719 114.8350 114.9951 115.2202 115.3744 115.7873 115.9397 116.1652 116.4910 116.6675 116.9060 117.0773 117.3379 117.6631 117.8014 118.0721 118.1647 118.4164 118.6405 119.0239 119.0846 119.2318 119.4553 119.5735 119.7645 119.9451 120.1713 120.5321 120.6519 120.9848 121.2234 121.6154 121.8551 122.0109 122.4954 122.7930 122.9148 123.3886 123.5549 124.0622 124.2427 124.5908 125.1134 125.7328 125.8564 126.3739 126.5579 126.7530 127.2356 127.7142 127.8534 128.1048 128.4366 128.7241 129.4790 129.7169 129.8892 130.4249 130.9172 131.0808 131.5673 131.8022 132.0338 132.3985 132.6910 132.9458 133.3657 133.8872 133.9421 134.0696 134.3216 134.4085 134.5656 134.7509 134.9013 135.5109 135.6358 135.8917 136.1334 136.3270 136.7991 137.0142 137.2853 137.4766 138.0762 138.2994 138.4970 138.7739 139.0430 139.3208 140.0328 140.2437 140.4382 140.6521 141.3842 141.7684 141.9802 142.6389 142.7096 142.8217 143.1780 143.6320 143.7357 143.9609 144.2464 144.3176 144.7446 144.9212 145.1513 145.2201 145.5764 145.9373 146.3395 146.6218 147.1342 147.2418 147.6080 147.9761 148.2082 148.3597 148.4662 148.6815 148.9997 149.0837 149.4245 149.6764 149.9060 150.0952 150.3024 150.7158 150.9391 151.2206 151.6021 151.9392 152.4818 152.7441 152.9901 153.4524 153.5631 153.9149 154.0836 154.2947 154.6933 155.1654 155.5873 156.0763 156.1629 156.5822 156.8774 157.0096 157.1580 157.9375 157.9824 158.6982 158.9307 159.2448 160.1826 160.3932 161.9600 162.2922 162.4950 163.3389 164.0914 164.5517 166.4395 167.9962 168.9688 169.1498 171.3104 171.7714 172.5710 173.4963 173.7676 174.1218 175.8011 176.4854 176.8581 179.4103 179.7178 180.5148 181.5734 185.3405 186.6105 188.0655 188.2073 188.7616 188.9005 189.0381 189.1498 189.3680 189.7487 190.2785 190.4737 190.7954 191.4123 192.4694 192.6310 193.5112 193.7926 194.5931 195.7012 195.8268 196.1883 196.8455 197.9202 199.6433 200.4738 202.1742 202.4378 203.5432 203.6236 204.2268 205.9460 206.4807 207.2874 211.7589 222.2964 222.7700 223.2925 223.7672 224.0221 226.0783 226.9418 227.7271 228.1303 228.5240 229.8737 229.9851 230.0403 232.8498 234.9155 235.8588 239.4786 241.2202 243.3835 245.5892 246.0108 247.6296 247.9143 248.6248 248.8907 295.2469 296.4401 296.5560 298.8276 312.3542 313.1237 614.3604 624.3236 626.3964 632.6640 633.5599 633.6933 635.5380 637.3808 638.1925 641.6037 642.6884 645.9175 646.6828 649.8362 652.3322 699.2295 715.9558 883.7642 901.4064 905.2014 1199.7783 1200.0390 1209.8706 1554.7837 1562.4548 1564.4816 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 Cl Cl F F F O O O N N N 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 -0.153358 -0.070647 -0.202159 -0.204107 -0.205016 -0.273168 -0.521399 -0.452265 0.083562 -0.154393 -0.325700 -0.001890 -0.177847 -0.016837 -0.148192 0.085772 0.403932 0.047268 0.228978 0.247618 -0.134589 0.399697 -0.249058 0.378057 0.048434 -0.250973 0.118718 0.125656 0.146683 0.127927 0.139608 0.130098 0.121996 0.108602 0.119507 0.116137 0.084809 0.098288 0.087680 0.092572 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 Cl Cl F F F O O O N N N 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 17.1534 17.0706 9.2022 9.2041 9.2050 8.2732 8.5214 8.4523 6.9164 7.1544 7.3257 6.0019 6.1778 6.0168 6.1482 5.9142 5.5961 5.9527 5.7710 5.7524 6.1346 5.6003 6.2491 5.6219 5.9516 6.2510 0.8813 0.8743 0.8533 0.8721 0.8604 0.8699 0.8780 0.8914 0.8805 0.8839 0.9152 0.9017 0.9123 0.9074 17.0000 17.0000 9.0000 9.0000 9.0000 8.0000 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 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 -0.1534 -0.0706 -0.2022 -0.2041 -0.2050 -0.2732 -0.5214 -0.4523 0.0836 -0.1544 -0.3257 -0.0019 -0.1778 -0.0168 -0.1482 0.0858 0.4039 0.0473 0.2290 0.2476 -0.1346 0.3997 -0.2491 0.3781 0.0484 -0.2510 0.1187 0.1257 0.1467 0.1279 0.1396 0.1301 0.1220 0.1086 0.1195 0.1161 0.0848 0.0983 0.0877 0.0926 1.1465 1.2543 1.0986 1.0814 1.0780 2.1516 2.0015 2.0488 3.1408 3.2623 2.9073 3.6313 3.8745 3.7602 3.9390 3.9704 4.2847 3.9271 3.9654 4.0764 3.9784 4.1760 3.9302 4.1739 3.8004 3.9460 1.0242 1.0235 1.0237 1.0412 1.0105 0.9974 0.9985 1.0106 1.0032 0.9941 1.0215 1.0056 1.0135 1.0041 1.1465 1.2543 1.0986 1.0814 1.0780 2.1516 2.0015 2.0488 3.1408 3.2623 2.9073 3.6313 3.8745 3.7602 3.9390 3.9704 4.2847 3.9271 3.9654 4.0764 3.9784 4.1760 3.9302 4.1739 3.8004 3.9460 1.0242 1.0235 1.0237 1.0412 1.0105 0.9974 0.9985 1.0106 1.0032 0.9941 1.0215 1.0056 1.0135 1.0041 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0289 1.0973 1.0390 1.0716 1.0748 1.2320 0.8297 1.8682 1.9064 0.9105 0.9672 1.1920 1.1188 1.1243 1.0023 1.7863 0.8621 1.3775 1.3151 0.9388 1.0124 0.9949 1.3717 1.3747 0.9677 0.9342 1.0171 1.3740 0.9439 1.4653 0.9687 0.9695 0.9691 0.9832 0.9773 0.9668 0.9752 0.9879 0.9861 0.9859 0.9915 0 15 1 17 2 19 3 21 4 21 5 23 5 24 6 16 7 23 8 10 8 13 8 16 9 16 9 18 9 21 10 18 11 12 11 14 11 17 12 15 12 26 12 27 13 14 13 19 14 28 15 23 15 29 17 20 18 22 19 20 20 30 21 31 22 32 22 33 22 34 24 25 24 35 24 36 25 37 25 38 25 39 -0.023127517 -2190.129998363420 -1.39899 2.36523 0.96625 21.27072 -20.63552 0.63520 8.84156 -7.60386 1.23770 1.69382 4.30534