Orca 5.0.3 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 F F F F F F F O O 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 1 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 404.62252239999975 AuxInfo=1/0/N:27,14,15,16,19,26,21,12,18,13,24,25,23,22,17,11,20,1,7,8,6,5,2,3,4,10,9/E:(2,3)(11,12)(13,14)(19,20)(21,22)(23,24,25)/CRV:4.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,26.1/rA:41nClFFFFFFFOO1CCCCCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11s12;s11;s11;s12;s9s10s13;s1s16;s9;s2s3s4s18;s19;s5s21;s6s21;s7s23;s8s22;s24s25;s26;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s27;s27;s27;/rC:-3.0856,1.1438,.808;-.3165,1.701,-1.857;-.347,2.3318,.2013;-1.852,3.0369,-1.1566;1.967,-1.127,-1.4882;1.6164,.1217,3.0316;2.8146,2.4178,2.4891;3.1539,1.1823,-2.0345;-.2027,-1.8392,.5358;-.7185,-3.818,1.4245;-2.5679,-2.8837,-1.3545;-2.7781,-1.5322,-.7396;-2.353,-2.7012,.1314;-1.3853,-3.1346,-2.2574;-3.8011,-3.656,-1.7541;-1.9005,-.3918,-1.0521;-1.0221,-2.8569,.7608;-1.9843,.7998,-.4762;1.1175,-1.9091,1.0822;-1.1219,1.967,-.8283;1.7724,-.5951,.7927;2.172,-.2634,-.4917;1.9955,.3549,1.7747;2.6201,1.5535,1.4903;2.7896,.9373,-.7738;3.0433,1.8778,.2125;3.711,3.183,-.0842;-3.8124,-1.2495,-.5696;-3.1338,-3.1149,.76;-.4758,-2.6137,-1.9636;-1.1518,-4.2003,-2.2793;-1.6193,-2.8297,-3.2791;-4.1102,-3.3892,-2.7666;-3.6103,-4.7305,-1.7366;-4.6404,-3.4564,-1.087;-1.1596,-.5163,-1.8323;1.6736,-2.7287,.623;1.0779,-2.099,2.1539;4.3291,3.123,-.9768;2.97,3.9676,-.2457;4.3507,3.4974,.7379; 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 1479 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 212 Dim 1044 ENuc 3018.6384361684 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 1.001e-05 Time for diagonalization 1.243 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.684 sec Total time needed 1.947 sec 17 9 9 9 9 9 9 9 8 8 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 1 404.62252239999975 AuxInfo=1/0/N:27,14,15,16,19,26,21,12,18,13,24,25,23,22,17,11,20,1,7,8,6,5,2,3,4,10,9/E:(2,3)(11,12)(13,14)(19,20)(21,22)(23,24,25)/CRV:4.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,26.1/rA:41nClFFFFFFFOO1CCCCCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11s12;s11;s11;s12;s9s10s13;s1s16;s9;s2s3s4s18;s19;s5s21;s6s21;s7s23;s8s22;s24s25;s26;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s27;s27;s27;/rC:-3.0856,1.1438,.808;-.3165,1.701,-1.857;-.347,2.3318,.2013;-1.852,3.0369,-1.1566;1.967,-1.127,-1.4882;1.6164,.1217,3.0316;2.8146,2.4178,2.4891;3.1539,1.1823,-2.0345;-.2027,-1.8392,.5358;-.7185,-3.818,1.4245;-2.5679,-2.8837,-1.3545;-2.7781,-1.5322,-.7396;-2.353,-2.7012,.1314;-1.3853,-3.1346,-2.2574;-3.8011,-3.656,-1.7541;-1.9005,-.3918,-1.0521;-1.0221,-2.8569,.7608;-1.9843,.7998,-.4762;1.1175,-1.9091,1.0822;-1.1219,1.967,-.8283;1.7724,-.5951,.7927;2.172,-.2634,-.4917;1.9955,.3549,1.7747;2.6201,1.5535,1.4903;2.7896,.9373,-.7738;3.0433,1.8778,.2125;3.711,3.183,-.0842;-3.8124,-1.2495,-.5696;-3.1338,-3.1149,.76;-.4758,-2.6137,-1.9636;-1.1518,-4.2003,-2.2793;-1.6193,-2.8297,-3.2791;-4.1102,-3.3892,-2.7666;-3.6103,-4.7305,-1.7366;-4.6404,-3.4564,-1.087;-1.1596,-.5163,-1.8323;1.6736,-2.7287,.623;1.0779,-2.099,2.1539;4.3291,3.123,-.9768;2.97,3.9676,-.2457;4.3507,3.4974,.7379; 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" 404.62252239999975 AuxInfo=1/0/N:27,14,15,16,19,26,21,12,18,13,24,25,23,22,17,11,20,1,7,8,6,5,2,3,4,10,9/E:(2,3)(11,12)(13,14)(19,20)(21,22)(23,24,25)/CRV:4.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,26.1/rA:41nClFFFFFFFOO1CCCCCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11s12;s11;s11;s12;s9s10s13;s1s16;s9;s2s3s4s18;s19;s5s21;s6s21;s7s23;s8s22;s24s25;s26;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s27;s27;s27;/rC:-3.0856,1.1438,.808;-.3165,1.701,-1.857;-.347,2.3318,.2013;-1.852,3.0369,-1.1566;1.967,-1.127,-1.4882;1.6164,.1217,3.0316;2.8146,2.4178,2.4891;3.1539,1.1823,-2.0345;-.2027,-1.8392,.5358;-.7185,-3.818,1.4245;-2.5679,-2.8837,-1.3545;-2.7781,-1.5322,-.7396;-2.353,-2.7012,.1314;-1.3853,-3.1346,-2.2574;-3.8011,-3.656,-1.7541;-1.9005,-.3918,-1.0521;-1.0221,-2.8569,.7608;-1.9843,.7998,-.4762;1.1175,-1.9091,1.0822;-1.1219,1.967,-.8283;1.7724,-.5951,.7927;2.172,-.2634,-.4917;1.9955,.3549,1.7747;2.6201,1.5535,1.4903;2.7896,.9373,-.7738;3.0433,1.8778,.2125;3.711,3.183,-.0842;-3.8124,-1.2495,-.5696;-3.1338,-3.1149,.76;-.4758,-2.6137,-1.9636;-1.1518,-4.2003,-2.2793;-1.6193,-2.8297,-3.2791;-4.1102,-3.3892,-2.7666;-3.6103,-4.7305,-1.7366;-4.6404,-3.4564,-1.087;-1.1596,-.5163,-1.8323;1.6736,-2.7287,.623;1.0779,-2.099,2.1539;4.3291,3.123,-.9768;2.97,3.9676,-.2457;4.3507,3.4974,.7379; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O C H 2.3800 1.7300 1.6280 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 2384 GEPOL Volume 2585.6598 GEPOL Surface-area 1418.0350 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.6s -1965.98959265 3018.63843617 -4984.62802882 -8717.18150543 3732.55347661 -0.02167532 -3925.80506662 1959.81547396 2.00315036 105.999800317504 105.999800317504 211.999600635008 -152.598297412678 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6129 -675.6439 -675.5106 -675.4974 -675.3677 -675.3374 -675.2645 -675.2510 -524.9641 -523.1962 -286.8392 -283.5475 -282.6045 -282.5844 -282.4725 -282.4536 -281.7436 -281.6785 -280.7954 -280.7386 -280.6614 -280.5474 -280.3449 -280.3176 -279.7106 -279.3518 -279.2957 -260.8798 -199.7192 -199.4782 -199.4694 -39.4164 -37.4493 -37.4268 -37.0156 -36.9957 -36.9215 -36.7957 -33.9040 -31.2838 -27.9897 -27.7627 -27.4454 -25.5794 -24.5855 -24.1062 -23.9777 -23.3964 -22.9042 -22.2081 -21.8941 -21.0552 -20.8074 -20.4527 -20.0054 -19.4458 -19.3876 -18.9894 -18.7245 -18.4769 -18.3838 -17.9828 -17.7910 -17.5125 -17.0183 -16.9357 -16.7061 -16.4774 -16.3628 -16.1311 -15.9976 -15.9195 -15.8142 -15.6353 -15.6286 -15.4900 -15.0521 -14.9908 -14.9305 -14.9088 -14.6910 -14.4023 -14.2706 -14.1786 -14.1172 -14.0395 -13.9896 -13.6991 -13.5538 -13.3850 -13.0842 -13.0310 -13.0047 -12.9949 -12.7260 -12.5399 -12.3573 -11.9882 -11.5856 -11.4075 -11.2971 -10.6361 -10.1960 -9.5282 -9.3710 -9.1420 1.1123 1.2688 1.8800 2.2330 2.6081 2.9654 3.4333 3.8302 4.0627 4.3405 4.4902 4.6699 4.8804 4.8920 5.0030 5.1856 5.2263 5.5005 5.5634 5.5765 5.7645 5.8200 6.0970 6.2385 6.3501 6.4182 6.5324 6.6067 6.7278 6.9211 7.0493 7.1763 7.2171 7.3422 7.4662 7.5880 7.6716 7.7453 7.9672 8.1713 8.2072 8.3658 8.4858 8.5228 8.7253 8.9498 9.0071 9.0705 9.2503 9.4481 9.5255 9.6689 9.7544 9.9464 10.0790 10.1587 10.3308 10.4343 10.5022 10.7324 10.7533 11.0385 11.0968 11.2722 11.3552 11.4907 11.5769 11.7032 11.9198 11.9965 12.0802 12.1244 12.2745 12.3077 12.5596 12.7184 12.8450 12.9040 13.0683 13.1495 13.2154 13.2512 13.3523 13.4908 13.5873 13.7280 13.8560 13.9108 14.0905 14.1701 14.2304 14.4210 14.4678 14.6637 14.7327 14.7727 14.9101 14.9635 15.0377 15.1489 15.3195 15.3322 15.4795 15.5907 15.6181 15.7288 15.7880 15.9313 16.0307 16.3004 16.5819 16.6684 16.7144 16.8479 16.9184 17.0763 17.4017 17.4272 17.4392 17.6731 17.8362 18.1521 18.3018 18.4258 18.5453 18.7162 18.7898 18.9636 19.1426 19.3662 19.5196 19.6441 19.7977 19.9529 20.0980 20.2282 20.3754 20.5124 20.7217 20.8280 21.1339 21.2973 21.7098 21.7686 21.8733 21.9542 22.1689 22.2761 22.4993 22.6396 22.9635 23.0454 23.2184 23.4206 23.4457 23.5771 23.6883 23.9383 24.0745 24.3193 24.3690 24.6444 24.7729 24.8185 25.0216 25.2126 25.2477 25.4015 25.6330 25.6964 25.9224 26.0115 26.3007 26.4069 26.5033 26.6594 26.8261 27.1825 27.2123 27.3152 27.4799 27.6173 27.7312 28.0194 28.1497 28.1939 28.3921 28.4254 28.4997 28.5327 28.7911 28.8671 28.8973 29.1162 29.2499 29.6272 29.7507 29.8019 29.9819 30.0992 30.2470 30.5047 30.6444 30.7495 30.8039 30.9855 31.0615 31.2339 31.6875 31.9201 31.9989 32.1843 32.2201 32.3083 32.4152 32.5455 32.7618 32.8838 32.9258 33.1696 33.3113 33.5058 33.6134 33.6923 33.9479 33.9942 34.3703 34.4165 34.6207 34.7464 35.0084 35.1896 35.2625 35.5946 35.7424 35.8989 36.0881 36.1207 36.3459 36.6012 36.7978 37.0250 37.3278 37.5631 37.7405 37.7771 37.9839 38.1407 38.1540 38.6094 38.6296 38.8040 39.0571 39.1586 39.2286 39.4882 39.6282 39.7978 40.2516 40.4188 40.5807 40.7821 41.0009 41.1748 41.4884 41.6840 41.7582 41.9046 41.9871 42.3097 42.5353 42.6274 42.7509 42.8800 43.1732 43.2180 43.2486 43.4900 43.6115 43.6381 43.7913 43.8824 44.0528 44.0911 44.3121 44.4505 44.8371 44.9610 45.1371 45.4121 45.4566 45.7819 45.9549 46.2628 46.3549 46.5623 46.9049 47.0609 47.2513 47.5234 47.9349 48.2287 48.3870 48.4589 48.4782 48.8809 49.0545 49.4836 49.7417 49.8491 50.1948 50.5251 50.6429 50.7837 51.2143 51.3285 51.6522 51.9059 51.9792 52.3256 52.4489 52.6358 52.7447 52.8468 52.9487 53.4634 53.5953 53.8671 54.0073 54.0882 54.1878 54.6278 55.1508 55.3852 55.5372 55.6524 55.7665 55.9399 56.4075 56.5536 56.7164 56.7679 57.1215 57.3938 57.5606 57.7537 57.8800 58.2447 58.5554 58.9383 59.1422 59.2287 59.3556 59.6167 59.8731 60.0671 60.1430 60.3371 60.4295 60.5307 60.7188 60.9821 61.2695 61.3928 61.6452 61.8463 62.1220 62.3124 62.4500 62.5585 62.7316 63.0063 63.0777 63.5166 63.6478 63.9830 63.9935 64.0826 64.1655 64.5845 64.8268 65.0132 65.2208 65.3477 65.6103 66.0389 66.6080 66.7128 66.9562 67.0710 67.4354 67.4873 67.9424 68.1747 68.2938 68.5223 69.0563 69.2662 69.7082 69.9499 70.1998 70.6227 70.6727 71.0274 71.3247 71.4537 71.5268 71.6903 72.0825 72.0903 72.1584 72.3157 72.4351 72.6453 72.7432 73.0413 73.4355 73.4653 73.6893 73.9702 74.2579 74.4333 74.5911 75.1113 75.2550 75.7681 75.8669 76.0038 76.1933 76.5579 76.6803 77.0760 77.2952 77.5314 77.7294 77.9680 78.1708 78.5510 78.6361 78.6601 78.9348 79.0700 79.2089 79.2649 79.4199 79.5411 79.6259 79.8379 79.9462 80.0807 80.1128 80.4657 80.6033 80.9013 81.0151 81.2644 81.3671 81.4642 81.6496 81.7767 81.9715 82.1056 82.1265 82.3662 82.5122 82.7360 82.8659 83.0260 83.4229 83.4635 83.5836 83.8207 83.8361 84.1183 84.2881 84.3181 84.4592 84.5432 84.6805 84.8916 85.1880 85.3737 85.4546 85.5805 85.7488 85.8543 86.1050 86.1793 86.3178 86.5508 86.6130 86.7665 86.8834 87.0439 87.1078 87.3699 87.5186 87.5516 87.7124 87.8927 88.2845 88.4289 88.5018 88.6799 88.9478 89.0841 89.3010 89.4568 89.5734 89.7079 89.8946 89.9951 90.1004 90.2486 90.4290 90.5999 90.7085 91.0028 91.2091 91.3664 91.4737 91.7556 91.8009 91.8486 92.1007 92.2398 92.3480 92.4923 92.5405 92.7072 92.9668 93.0588 93.3846 93.7046 93.7813 93.8464 93.9975 94.0897 94.4436 94.5500 94.7177 94.8140 94.9217 94.9426 95.1000 95.3361 95.5103 95.6972 95.7469 95.9161 96.0838 96.2702 96.3220 96.7097 96.7470 96.9399 97.1180 97.1682 97.5502 97.6179 97.8978 97.9389 98.0708 98.3937 98.5013 98.6682 98.9400 98.9787 99.2553 99.3435 99.4584 99.7552 99.9696 100.0120 100.1638 100.3989 100.5412 100.7381 100.9654 101.1340 101.4446 101.5752 101.7985 101.8646 102.0893 102.2357 102.6094 102.8028 103.0980 103.3019 103.5392 103.7093 103.9686 104.2437 104.4947 104.6665 104.7943 105.3071 105.5744 105.6012 105.7513 106.0002 106.1465 106.3202 106.5607 106.7856 106.8266 107.0133 107.5819 107.9216 108.0219 108.4765 108.5397 108.7058 108.8849 109.0979 109.2441 109.6437 109.7428 109.8663 110.0331 110.1215 110.2363 110.5489 110.6475 110.8224 110.8828 111.0937 111.2566 111.4375 111.5336 111.6975 111.9323 112.0046 112.2823 112.4508 112.6107 112.7201 113.0476 113.1437 113.4328 113.6286 113.8894 114.0296 114.1799 114.3522 114.6784 114.7084 114.9669 115.1729 115.3208 115.3523 115.4363 115.7458 115.9529 116.2647 116.4727 116.6247 116.7681 116.9024 116.9740 117.1183 117.4197 117.6323 117.8374 117.9031 118.0243 118.2578 118.4353 118.6593 118.8079 118.9381 119.0125 119.3397 119.7228 120.0000 120.0550 120.5242 120.7855 121.2607 121.3883 121.5243 121.6922 121.8045 122.0943 122.3328 122.9171 123.0096 123.3240 123.6372 123.8889 124.0707 124.1913 124.4737 124.8741 125.2775 125.6152 125.8893 126.2336 126.6100 127.1311 127.2963 127.6303 128.0237 128.1783 128.7841 129.2003 129.5866 130.2314 130.4715 130.8217 130.9642 131.5937 131.8564 132.4081 132.8214 132.9332 133.0788 133.3431 133.6486 133.9653 134.0527 134.3178 134.5856 134.8036 134.9851 135.2920 135.9875 136.5571 136.8622 137.0409 137.5148 138.1177 138.2629 138.7428 139.0960 139.2175 139.5482 139.7091 140.4649 140.6498 140.9794 141.2754 141.5339 141.8219 141.9468 142.3116 142.5631 143.0091 143.4369 144.1684 144.9108 145.1583 145.2065 145.3321 145.7285 145.8340 145.9519 146.8998 146.9111 147.1855 148.0688 148.1222 148.6424 149.1763 149.3295 149.7393 149.7985 149.8676 150.0858 150.4477 150.5201 150.9854 151.2210 151.5346 151.7519 152.1371 152.4468 152.7666 153.0540 153.4688 153.8071 153.9929 154.2659 154.4702 154.6966 155.2310 155.7076 156.7381 157.1683 157.2810 157.6094 157.9348 158.5102 159.2069 159.3247 160.9080 161.1157 161.2917 162.5689 163.4485 164.8100 166.8709 169.3215 172.1200 172.9076 174.4738 176.5901 178.7246 181.4474 187.2667 187.3845 187.7894 188.2449 188.4331 188.5386 188.7701 188.8470 188.9348 188.9666 188.9767 189.0057 189.1263 189.1702 189.2339 189.4306 189.4688 189.5817 189.5912 189.7528 191.3076 191.3439 192.1252 192.4201 192.8362 192.9697 193.1034 193.1560 193.1932 193.7816 194.0347 194.6306 195.2235 195.5052 196.2741 196.6227 197.5607 198.0558 198.1365 198.6813 200.7637 201.4858 201.8436 202.6482 202.8948 202.9406 204.0294 205.3301 205.8624 205.9785 206.5168 206.8174 207.0249 207.6295 209.2177 209.4485 213.5078 218.1202 222.1540 223.8406 224.0647 227.1154 227.9441 228.6987 228.7729 228.8976 229.0167 229.2736 229.8810 230.9710 232.6811 233.2740 233.5457 234.9708 235.2441 235.6802 238.8165 239.2264 239.5872 239.7274 240.9916 241.5552 241.8621 242.7805 243.7613 244.5172 244.6311 245.9530 246.9690 247.4119 248.0745 248.2391 248.6091 249.2069 250.6698 250.7459 252.1311 254.6362 295.0762 298.0336 312.9297 608.5846 617.1439 625.1798 625.3664 627.6176 628.9097 631.8714 632.4294 632.5196 636.4086 639.7004 639.8007 644.1443 645.5789 647.9055 650.8750 651.3288 710.3145 1198.6476 1211.8501 1558.0754 1558.8032 1561.2791 1562.1638 1565.1885 1566.3067 1568.3348 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 F F F F F F F O O 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 -0.073449 -0.178146 -0.175225 -0.172605 -0.205731 -0.203517 -0.206581 -0.208423 -0.250159 -0.454929 0.086161 -0.061945 -0.104266 -0.267549 -0.256663 -0.049522 0.411758 -0.113624 0.047057 0.522243 -0.225954 0.247374 0.281078 0.217382 0.227027 -0.136168 -0.210214 0.113290 0.106168 0.075668 0.105621 0.107256 0.095023 0.097735 0.089066 0.148549 0.135590 0.113102 0.104536 0.115379 0.107609 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 F F F F F F F O O 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 17.0734 9.1781 9.1752 9.1726 9.2057 9.2035 9.2066 9.2084 8.2502 8.4549 5.9138 6.0619 6.1043 6.2675 6.2567 6.0495 5.5882 6.1136 5.9529 5.4778 6.2260 5.7526 5.7189 5.7826 5.7730 6.1362 6.2102 0.8867 0.8938 0.9243 0.8944 0.8927 0.9050 0.9023 0.9109 0.8515 0.8644 0.8869 0.8955 0.8846 0.8924 17.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 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 -0.0734 -0.1781 -0.1752 -0.1726 -0.2057 -0.2035 -0.2066 -0.2084 -0.2502 -0.4549 0.0862 -0.0619 -0.1043 -0.2675 -0.2567 -0.0495 0.4118 -0.1136 0.0471 0.5222 -0.2260 0.2474 0.2811 0.2174 0.2270 -0.1362 -0.2102 0.1133 0.1062 0.0757 0.1056 0.1073 0.0950 0.0977 0.0891 0.1485 0.1356 0.1131 0.1045 0.1154 0.1076 1.2625 1.1232 1.1193 1.1324 1.0901 1.0986 1.0924 1.0883 2.1219 2.0504 3.8641 3.8133 3.9093 3.9086 3.8977 3.7475 4.1446 3.9783 3.8396 4.4591 3.7329 3.8508 3.8757 3.9289 3.9216 3.7316 3.9120 1.0155 1.0235 1.0146 1.0024 0.9994 1.0018 1.0023 1.0050 1.0062 0.9990 1.0152 1.0078 0.9964 1.0034 1.2625 1.1232 1.1193 1.1324 1.0901 1.0986 1.0924 1.0883 2.1219 2.0504 3.8641 3.8133 3.9093 3.9086 3.8977 3.7475 4.1446 3.9783 3.8396 4.4591 3.7329 3.8508 3.8757 3.9289 3.9216 3.7316 3.9120 1.0155 1.0235 1.0146 1.0024 0.9994 1.0018 1.0023 1.0050 1.0062 0.9990 1.0152 1.0078 0.9964 1.0034 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.1614 1.0966 1.1002 1.1429 1.0218 1.0462 1.0510 1.0441 1.1745 0.8740 1.8963 0.9570 0.9113 0.9492 0.9417 0.8951 0.9586 0.9938 1.0112 1.0072 0.9849 0.9895 0.9913 0.9909 0.9921 0.9831 1.7812 0.9699 1.0294 0.9976 0.9721 0.9761 1.3048 1.3201 1.4736 1.4724 1.3386 1.3356 1.0039 0.9855 0.9680 0.9815 0 17 1 19 2 19 3 19 4 21 5 22 6 23 7 24 8 16 8 18 9 16 10 11 10 12 10 13 10 14 11 12 11 15 11 27 12 16 12 28 13 29 13 30 13 31 14 32 14 33 14 34 15 17 15 35 17 19 18 20 18 36 18 37 20 21 20 22 21 24 22 23 23 25 24 25 25 26 26 38 26 39 26 40 -0.024196125 -1966.013788779369 -11.17724 11.12947 -0.04777 -29.68202 29.32676 -0.35526 -11.85399 10.63704 -1.21695 1.26865 3.22464