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 Cl Cl F F F O O O O 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 1 1 2 2 2 3 3 3 3 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 6 400.0727095999998 AuxInfo=1/0/N:26,21,25,16,19,22,13,20,17,18,24,14,12,15,23,2,1,3,4,5,11,10,9,8,6,7/E:(19,20)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.2,23.1/rA:39nClClFFFOOOO1NN2C3C3C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s12;s1s12;s7s10s14;s13;s3s13;s6s16;s17;s2s18s19;s10;s6;s4s5s7;s8s9s22;s8;s25;s16;s19;s21;s21;s21;s22;s22;s23;s25;s25;s26;s26;s26;/rC:-1.3604,1.6273,-.7245;4.8116,-1.4989,.3754;.3725,-3.2269,-1.1967;-4.1241,1.7786,.958;-5.3869,.0584,1.265;3.1965,.621,1.4334;-4.3204,.2804,-.686;2.8958,2.0771,-.7106;1.6108,3.6066,.3197;-3.1666,-1.7112,-.1337;-1.9302,-2.1475,.0526;-1.1301,-1.1031,-.0846;.3229,-1.2201,.0399;-1.889,.0459,-.3696;-3.1903,-.3908,-.3841;1.0535,-.2423,.715;1.0248,-2.2798,-.5142;2.4353,-.3034,.8153;2.3962,-2.387,-.4071;3.0969,-1.3957,.2533;-4.2816,-2.6225,-.0153;2.6661,1.9097,1.6205;-4.9637,.9366,.333;2.3109,2.6268,.3307;2.5946,2.513,-2.0491;2.0543,1.3401,-2.83;.5114,.5675,1.1838;2.9112,-3.2277,-.8529;-5.1354,-2.2408,-.5669;-4.5574,-2.7645,1.028;-3.9909,-3.5782,-.442;1.7982,1.9204,2.2855;3.4492,2.487,2.1181;-5.8082,1.4772,-.0883;3.5308,2.8747,-2.4748;1.8869,3.3411,-2.0349;1.1027,.9959,-2.4249;1.8864,1.6432,-3.864;2.7535,.5034,-2.8369; 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 1421 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 1010 ENuc 2861.3601280915 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 7.447e-06 Time for diagonalization 0.374 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 0.543 sec 17 17 9 9 9 8 8 8 8 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 1 400.0727095999998 AuxInfo=1/0/N:26,21,25,16,19,22,13,20,17,18,24,14,12,15,23,2,1,3,4,5,11,10,9,8,6,7/E:(19,20)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.2,23.1/rA:39nClClFFFOOOO1NN2C3C3C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s12;s1s12;s7s10s14;s13;s3s13;s6s16;s17;s2s18s19;s10;s6;s4s5s7;s8s9s22;s8;s25;s16;s19;s21;s21;s21;s22;s22;s23;s25;s25;s26;s26;s26;/rC:-1.3604,1.6273,-.7245;4.8116,-1.4989,.3754;.3725,-3.2269,-1.1967;-4.1241,1.7786,.958;-5.3869,.0584,1.265;3.1965,.621,1.4334;-4.3204,.2804,-.686;2.8958,2.0771,-.7106;1.6108,3.6066,.3197;-3.1666,-1.7112,-.1337;-1.9302,-2.1475,.0526;-1.1301,-1.1031,-.0846;.3229,-1.2201,.0399;-1.889,.0459,-.3696;-3.1903,-.3908,-.3841;1.0535,-.2423,.715;1.0248,-2.2798,-.5142;2.4353,-.3034,.8153;2.3962,-2.387,-.4071;3.0969,-1.3957,.2533;-4.2816,-2.6225,-.0153;2.6661,1.9097,1.6205;-4.9637,.9366,.333;2.3109,2.6268,.3307;2.5946,2.513,-2.0491;2.0543,1.3401,-2.83;.5114,.5675,1.1838;2.9112,-3.2277,-.8529;-5.1354,-2.2408,-.5669;-4.5574,-2.7645,1.028;-3.9909,-3.5782,-.442;1.7982,1.9204,2.2855;3.4492,2.487,2.1181;-5.8082,1.4772,-.0883;3.5308,2.8747,-2.4748;1.8869,3.3411,-2.0349;1.1027,.9959,-2.4249;1.8864,1.6432,-3.864;2.7535,.5034,-2.8369; 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" 400.0727095999998 AuxInfo=1/0/N:26,21,25,16,19,22,13,20,17,18,24,14,12,15,23,2,1,3,4,5,11,10,9,8,6,7/E:(19,20)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.2,23.1/rA:39nClClFFFOOOO1NN2C3C3C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s12;s1s12;s7s10s14;s13;s3s13;s6s16;s17;s2s18s19;s10;s6;s4s5s7;s8s9s22;s8;s25;s16;s19;s21;s21;s21;s22;s22;s23;s25;s25;s26;s26;s26;/rC:-1.3604,1.6273,-.7245;4.8116,-1.4989,.3754;.3725,-3.2269,-1.1967;-4.1241,1.7786,.958;-5.3869,.0584,1.265;3.1965,.621,1.4334;-4.3204,.2804,-.686;2.8958,2.0771,-.7106;1.6108,3.6066,.3197;-3.1666,-1.7112,-.1337;-1.9302,-2.1475,.0526;-1.1301,-1.1031,-.0846;.3229,-1.2201,.0399;-1.889,.0459,-.3696;-3.1903,-.3908,-.3841;1.0535,-.2423,.715;1.0248,-2.2798,-.5142;2.4353,-.3034,.8153;2.3962,-2.387,-.4071;3.0969,-1.3957,.2533;-4.2816,-2.6225,-.0153;2.6661,1.9097,1.6205;-4.9637,.9366,.333;2.3109,2.6268,.3307;2.5946,2.513,-2.0491;2.0543,1.3401,-2.83;.5114,.5675,1.1838;2.9112,-3.2277,-.8529;-5.1354,-2.2408,-.5669;-4.5574,-2.7645,1.028;-3.9909,-3.5782,-.442;1.7982,1.9204,2.2855;3.4492,2.487,2.1181;-5.8082,1.4772,-.0883;3.5308,2.8747,-2.4748;1.8869,3.3411,-2.0349;1.1027,.9959,-2.4249;1.8864,1.6432,-3.864;2.7535,.5034,-2.8369; 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 2248 GEPOL Volume 2628.6249 GEPOL Surface-area 1394.6216 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -2209.92447771 2861.36012809 -5071.28460580 -8734.95904914 3663.67444334 -0.03184752 -4413.66219897 2203.73772126 2.00280739 104.999950901558 104.999950901558 209.999901803116 -157.831139804813 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5940 -2765.4162 -675.2865 -675.2789 -674.9309 -525.4666 -524.8355 -524.6413 -523.2374 -395.1210 -393.3101 -285.8099 -283.5490 -282.6602 -282.2758 -281.8854 -281.6795 -281.5491 -281.3309 -281.1206 -280.9928 -280.6267 -280.6115 -280.2737 -280.2207 -279.2769 -260.8503 -260.6840 -199.6974 -199.5230 -199.4438 -199.4402 -199.2855 -199.2711 -38.4331 -36.8659 -36.4752 -33.8996 -33.8594 -32.8767 -32.5392 -31.3129 -27.9503 -27.5500 -26.8169 -26.2153 -24.8893 -24.7738 -24.1484 -24.0626 -22.9967 -22.7886 -22.1039 -21.0029 -20.5670 -20.1850 -19.9848 -19.5425 -19.0625 -18.7445 -18.6708 -18.3732 -17.8548 -17.6986 -17.3548 -16.8717 -16.7989 -16.4749 -16.2355 -16.0294 -15.9851 -15.7523 -15.5195 -15.3950 -15.1355 -14.9530 -14.8560 -14.7068 -14.5447 -14.5011 -14.4051 -14.2670 -13.9486 -13.8802 -13.6648 -13.5241 -13.5176 -13.3619 -13.0384 -12.7699 -12.7159 -12.6310 -12.4496 -12.0999 -11.9917 -11.7854 -11.6294 -11.2978 -11.0726 -10.7494 -10.5915 -10.1490 -9.2834 -9.0771 -8.4389 0.7480 1.6935 2.2750 2.3667 2.9538 3.1177 3.4585 3.6025 3.7745 3.9246 4.2927 4.3433 4.7381 4.8965 4.9741 5.0418 5.2201 5.2902 5.3566 5.4653 5.5452 5.5950 5.6628 5.7522 5.8796 6.0310 6.1383 6.1885 6.5074 6.6829 6.7687 7.0187 7.1557 7.2665 7.2830 7.5544 7.7030 7.7823 7.8825 8.1988 8.2465 8.3216 8.3938 8.5442 8.7068 8.8733 8.9759 9.1260 9.1861 9.2737 9.3956 9.7228 9.9275 9.9803 9.9946 10.1949 10.2662 10.3570 10.4799 10.5847 10.7419 10.8147 10.8460 11.0292 11.2606 11.3438 11.4405 11.5904 11.6250 11.7918 11.9688 11.9870 12.1261 12.2734 12.3681 12.4595 12.4770 12.5501 12.7339 12.8704 13.0246 13.1104 13.2829 13.3705 13.4277 13.4756 13.5809 13.6733 13.7924 13.9194 13.9802 14.0897 14.2135 14.2626 14.5676 14.6364 14.7249 14.7748 14.9383 15.0634 15.1206 15.2527 15.3977 15.5002 15.5859 15.6640 15.8655 16.0288 16.0676 16.2204 16.2940 16.4187 16.4515 16.5960 16.6201 16.9353 17.1650 17.2601 17.4169 17.5727 17.9003 17.9466 18.1816 18.2670 18.4332 18.5559 18.7763 18.8880 19.1389 19.2063 19.5056 19.6307 19.6428 19.8649 20.0118 20.1423 20.2693 20.3558 20.4521 20.6402 20.8176 20.9321 21.1389 21.2858 21.4080 21.4783 21.7568 21.8680 21.9084 22.2062 22.4106 22.5406 22.6610 22.8644 22.9054 23.0796 23.1688 23.4091 23.4280 23.6400 23.8323 24.1623 24.2369 24.2792 24.3487 24.6122 24.7413 24.9688 25.2032 25.3613 25.5169 25.6250 25.6467 25.9288 26.0566 26.3459 26.4238 26.5354 26.7414 26.8927 27.0800 27.2308 27.3573 27.3952 27.6534 27.7226 27.8146 27.9833 28.1394 28.1890 28.3351 28.4429 28.4837 28.9296 29.0377 29.0988 29.1414 29.3280 29.4928 29.6957 29.9184 30.0632 30.3460 30.5864 30.9383 30.9826 31.2522 31.4259 31.6602 31.6780 31.7930 32.1612 32.2387 32.3732 32.4121 32.5361 32.6681 32.8901 33.0166 33.1359 33.3513 33.3568 33.6092 33.7345 33.8868 34.0749 34.2099 34.4031 34.5620 34.9083 35.0563 35.1222 35.2439 35.4215 35.7366 35.8421 35.9411 36.1686 36.2929 36.4617 36.6469 36.7281 37.2223 37.4627 37.7345 37.9443 38.0662 38.2924 38.4680 38.5224 38.6917 38.8413 39.0184 39.2425 39.4210 39.8081 40.0865 40.5453 40.5907 40.7443 41.0232 41.2676 41.5293 41.6464 41.8236 41.9918 42.3280 42.4466 42.6250 42.7448 42.8898 43.1096 43.2108 43.3080 43.4191 43.6023 43.6999 43.8054 44.2027 44.4288 44.5533 44.6916 45.1829 45.2693 45.4226 45.5133 45.7964 45.9871 46.1887 46.4335 46.5525 46.6417 46.9397 47.0836 47.1883 47.4658 47.6980 47.8815 48.1073 48.2412 48.4017 48.8693 49.1697 49.4673 49.7259 49.7775 49.9483 50.6571 50.8885 50.9531 51.0640 51.3308 51.5840 51.8395 51.9491 52.1677 52.3302 52.5784 52.7132 52.9598 53.0671 53.2227 53.4250 53.5360 53.5967 53.9417 54.0350 54.3717 54.5566 54.6003 54.8228 55.0365 55.2974 55.6550 55.7557 55.8726 56.1051 56.2585 56.4358 56.5297 56.7400 56.8926 57.2657 57.3851 57.7008 57.9623 58.0011 58.5312 58.5567 58.8802 59.1321 59.1811 59.3529 59.5423 59.7776 59.9376 60.0325 60.1472 60.2508 60.4259 60.7707 60.9434 61.1018 61.2404 61.4022 61.7590 61.9037 62.1023 62.5827 62.8649 63.0037 63.2523 63.3777 63.4373 63.5494 64.0113 64.0992 64.4998 64.5816 64.6930 64.7896 64.9733 65.1571 65.2414 65.5012 65.5641 65.8424 65.8890 66.0646 66.2438 66.3207 66.5439 66.7369 67.0466 67.3074 67.3932 68.1097 68.2371 68.6078 69.1705 69.2899 69.5203 69.7918 69.9940 70.3697 70.7841 71.1120 71.1321 71.2660 71.3257 71.8538 72.0315 72.3757 72.5097 72.7362 72.8521 72.9702 73.4620 73.6746 73.8612 74.3382 74.3491 74.7738 74.9341 75.0238 75.2189 75.5075 75.6244 75.7823 76.2169 76.2955 76.4451 76.8674 77.0591 77.2826 77.5778 77.7143 78.0002 78.6237 78.6384 78.7905 78.9870 79.1285 79.3728 79.4458 79.6605 79.7691 80.0141 80.2413 80.4355 80.5512 80.7962 80.8254 81.0036 81.0373 81.3407 81.5227 81.6845 81.8877 82.0591 82.1955 82.4187 82.4849 82.6714 82.8538 82.9565 83.2100 83.4270 83.4894 83.7145 83.8428 84.1037 84.1449 84.4828 84.5822 84.6187 84.7319 84.8458 84.9936 85.2390 85.4553 85.5368 85.8215 85.8450 86.0622 86.2848 86.3702 86.4837 86.5641 86.7136 86.9658 87.1429 87.2891 87.5305 87.7268 87.8722 87.9369 88.2100 88.3248 88.4535 88.4804 88.6959 88.8663 88.9238 89.2271 89.2566 89.4194 89.5533 89.9599 89.9857 90.2042 90.2520 90.6807 90.7783 90.9967 91.0574 91.2530 91.3769 91.4864 91.5736 91.9171 92.0365 92.2005 92.5711 92.6716 92.8963 93.1590 93.2699 93.3209 93.4097 93.7729 93.8760 94.0206 94.2804 94.3923 94.7834 94.9001 95.0701 95.1561 95.3658 95.4274 95.8099 95.9666 96.0762 96.2428 96.4355 96.5079 96.8794 97.0707 97.3517 97.5935 97.6629 97.7138 98.0004 98.0435 98.1301 98.2287 98.5515 98.6891 98.7698 98.9942 99.1126 99.3107 99.6205 99.8869 99.9222 100.2847 100.4425 100.7531 100.8320 101.0771 101.2142 101.5307 101.6364 102.0439 102.3078 102.4873 102.7655 102.7852 102.9884 103.1357 103.4954 103.7108 103.9041 104.1054 104.3243 104.4479 104.6906 104.8959 105.1282 105.2507 105.6334 105.6605 105.8146 105.9104 106.0423 106.4319 106.7981 107.0935 107.3304 107.5795 107.7831 107.9360 108.0592 108.3350 108.4075 108.4697 108.6834 108.9859 109.2943 109.6078 109.8198 110.1382 110.2961 110.4650 110.6780 110.8187 111.0429 111.1397 111.3513 111.4867 111.9869 112.1260 112.2168 112.3712 112.6447 112.8684 113.1102 113.4017 113.7139 113.7602 113.9912 114.2179 114.3072 114.6364 114.6666 114.8011 115.1321 115.2982 115.4550 115.7171 115.9330 116.2879 116.6597 116.7991 117.2732 117.5400 117.7171 117.8770 117.9199 118.1748 118.2953 118.5190 118.5488 118.7584 118.8393 119.2583 119.3858 119.5043 119.6166 120.0198 120.1294 120.4600 120.6393 121.2216 121.3898 122.0109 122.0905 122.3738 122.9720 123.1807 123.4563 123.9688 124.6677 124.7663 125.0111 125.4067 125.8725 126.0160 126.6435 126.9406 127.0403 127.5574 127.6345 128.0372 128.5017 128.6282 129.0458 129.7835 129.9160 130.3161 130.6923 131.1969 131.2610 131.6762 131.7754 132.0074 132.7278 133.0112 133.2401 133.4307 133.7062 133.7966 133.9841 134.1729 134.6551 134.9222 135.1438 135.3107 135.4347 135.8594 136.1943 136.5680 136.8194 137.1130 137.6362 137.8243 137.9967 138.3901 138.7323 139.1484 139.4640 139.7372 140.0982 140.4591 140.9394 141.3514 142.1861 142.7876 142.9686 143.0252 143.4811 143.7111 143.9229 144.0793 144.5138 144.8805 145.4978 145.6241 146.1090 146.7499 146.9090 147.0535 147.3440 147.4900 147.7683 148.1966 148.5177 148.7011 148.7823 148.8609 149.0908 149.3458 149.5213 149.8251 150.1573 150.9066 151.1282 151.3576 151.7303 152.0041 152.2503 152.6953 152.8887 152.9820 153.5056 153.7772 154.1057 154.2779 154.9584 155.0690 155.7013 156.0713 156.2655 156.5797 156.8708 157.4854 157.5449 157.8940 158.7764 159.1098 159.3240 160.2495 161.4704 161.7715 161.9581 162.9924 163.9805 164.6580 166.5199 167.4081 169.0377 170.0672 170.6991 171.1666 172.2388 172.4854 172.5530 173.1313 175.0584 176.2705 178.1417 179.0252 179.6130 181.7556 182.3784 184.0357 184.2861 184.4112 185.4966 185.8119 187.1031 188.0704 188.8001 188.8892 189.0777 189.1800 189.4001 189.5228 189.8107 190.0088 191.1699 191.3434 192.3505 192.8161 193.3539 194.1256 194.5009 194.9533 195.2093 196.1854 196.2700 196.8668 197.4066 198.1749 200.1197 201.5823 201.6493 202.3208 203.5169 203.9067 204.6363 205.2402 206.0080 206.1206 207.3255 207.8201 211.4760 221.8327 222.8971 223.3059 223.6495 223.8824 224.2341 227.7845 227.8137 228.9522 229.7440 230.1359 230.2459 230.3771 232.5472 234.2507 236.0764 239.6721 241.2708 243.4099 245.3668 245.9772 247.6798 248.0517 248.2763 248.9347 294.9732 296.4919 297.9509 300.6882 313.1749 313.5226 614.8966 619.7779 625.4270 632.0130 632.2409 633.7054 634.8022 635.6497 636.7854 637.8919 639.7505 642.2928 647.1190 648.1070 652.6429 715.0538 720.3992 883.8550 899.6638 1198.2334 1207.6661 1208.3564 1213.8000 1555.5721 1560.4163 1563.9113 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 Cl Cl F F F O O O O 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 -0.066510 -0.074270 -0.209841 -0.193541 -0.202025 -0.317737 -0.318177 -0.256967 -0.444930 0.119973 -0.316268 0.250532 -0.159676 -0.094492 0.205102 -0.120898 0.269415 0.123857 -0.215666 0.066341 -0.172086 0.023448 0.427633 0.371640 0.037232 -0.239632 0.144356 0.129957 0.123366 0.129620 0.123541 0.119847 0.137793 0.137276 0.103825 0.093739 0.069450 0.103893 0.090877 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 Cl Cl F F F O O O O 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 17.0665 17.0743 9.2098 9.1935 9.2020 8.3177 8.3182 8.2570 8.4449 6.8800 7.3163 5.7495 6.1597 6.0945 5.7949 6.1209 5.7306 5.8761 6.2157 5.9337 6.1721 5.9766 5.5724 5.6284 5.9628 6.2396 0.8556 0.8700 0.8766 0.8704 0.8765 0.8802 0.8622 0.8627 0.8962 0.9063 0.9306 0.8961 0.9091 17.0000 17.0000 9.0000 9.0000 9.0000 8.0000 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 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 -0.0665 -0.0743 -0.2098 -0.1935 -0.2020 -0.3177 -0.3182 -0.2570 -0.4449 0.1200 -0.3163 0.2505 -0.1597 -0.0945 0.2051 -0.1209 0.2694 0.1239 -0.2157 0.0663 -0.1721 0.0234 0.4276 0.3716 0.0372 -0.2396 0.1444 0.1300 0.1234 0.1296 0.1235 0.1198 0.1378 0.1373 0.1038 0.0937 0.0694 0.1039 0.0909 1.2490 1.2375 1.0823 1.0925 1.0822 2.0928 2.1277 2.1358 2.0676 3.3469 2.9165 3.7151 3.5436 3.9541 4.0948 3.7660 4.0036 4.0059 4.0529 3.8464 3.8795 3.8927 4.2192 4.1298 3.8300 3.9257 1.0166 1.0201 0.9971 0.9872 1.0029 1.0015 0.9900 0.9753 0.9953 1.0186 1.0148 1.0123 1.0031 1.2490 1.2375 1.0823 1.0925 1.0822 2.0928 2.1277 2.1358 2.0676 3.3469 2.9165 3.7151 3.5436 3.9541 4.0948 3.7660 4.0036 4.0059 4.0529 3.8464 3.8795 3.8927 4.2192 4.1298 3.8300 3.9257 1.0166 1.0201 0.9971 0.9872 1.0029 1.0015 0.9900 0.9753 0.9953 1.0186 1.0148 1.0123 1.0031 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1310 1.0829 1.0678 1.0820 1.0683 1.1118 0.9528 1.0346 1.0591 1.2177 0.8512 1.9394 1.0818 1.3187 0.8916 1.6088 0.1175 0.8578 1.2444 1.2669 1.3762 1.5162 1.3992 0.9588 1.4754 1.3197 1.4006 0.9766 0.9748 0.9702 0.9765 0.9302 1.0054 0.9474 0.9783 0.9646 0.9843 0.9915 0.9812 0.9875 0.9921 0 13 1 19 2 16 3 22 4 22 5 17 5 21 6 14 6 22 7 23 7 24 8 23 9 10 9 14 9 20 10 11 10 14 11 12 11 13 12 15 12 16 13 14 15 17 15 26 16 18 17 19 18 19 18 27 20 28 20 29 20 30 21 23 21 31 21 32 22 33 24 25 24 34 24 35 25 36 25 37 25 38 -0.022962129 -2209.947439833823 4.40676 -6.18967 -1.78291 4.90117 -4.89181 0.00935 -8.43317 7.76579 -0.66738 1.90375 4.83895