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:-5.5047,-1.115,.7975;-5.5614,1.664,1.9861;-6.4828,1.6145,.0477;-4.5996,2.6264,.3174;3.4819,-1.1432,2.6119;2.9954,1.2619,-1.3904;5.4052,.4507,-2.1789;5.9019,-1.9615,1.8171;.8569,-.3978,.6039;-.5525,1.2132,-.0549;-1.797,-1.162,-1.6976;-2.6383,-1.0032,-.4621;-1.1216,-1.1015,-.3467;-1.6583,-.0367,-2.6929;-1.8186,-2.5252,-2.3489;-3.3683,.2313,-.1601;-.2837,.0477,.0658;-4.5848,.2817,.3703;1.8113,.5588,1.0649;-5.3087,1.5574,.6799;3.1726,.1002,.6413;3.9433,-.7396,1.4306;3.6997,.4706,-.5848;4.9506,.0448,-.994;5.1918,-1.1639,1.02;5.7276,-.7852,-.2019;7.084,-1.2648,-.6186;-3.141,-1.9061,-.1365;-.7616,-2.0509,.0317;-2.4974,-.0597,-3.3895;-1.6227,.9521,-2.2461;-.7437,-.1647,-3.274;-.8955,-2.7033,-2.9028;-1.9281,-3.328,-1.6191;-2.6502,-2.6006,-3.0511;-2.8876,1.1744,-.3763;1.7412,.6172,2.1512;1.5941,1.5481,.6657;7.1178,-2.3535,-.6534;7.3574,-.8912,-1.6007;7.8466,-.938,.088; 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 2698.9701516931 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 1.154e-05 Time for diagonalization 0.910 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.506 sec Total time needed 1.437 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:-5.5047,-1.115,.7975;-5.5614,1.664,1.9861;-6.4828,1.6145,.0477;-4.5996,2.6264,.3174;3.4819,-1.1432,2.6119;2.9954,1.2619,-1.3904;5.4052,.4507,-2.1789;5.9019,-1.9615,1.8171;.8569,-.3978,.6039;-.5525,1.2132,-.0549;-1.797,-1.162,-1.6976;-2.6383,-1.0032,-.4621;-1.1216,-1.1015,-.3467;-1.6583,-.0367,-2.6929;-1.8186,-2.5252,-2.3489;-3.3683,.2313,-.1601;-.2837,.0477,.0658;-4.5848,.2817,.3703;1.8113,.5588,1.0649;-5.3087,1.5574,.6799;3.1726,.1002,.6413;3.9433,-.7396,1.4306;3.6997,.4706,-.5848;4.9506,.0448,-.994;5.1918,-1.1639,1.02;5.7276,-.7852,-.2019;7.084,-1.2648,-.6186;-3.141,-1.9061,-.1365;-.7616,-2.0509,.0317;-2.4974,-.0597,-3.3895;-1.6227,.9521,-2.2461;-.7437,-.1647,-3.274;-.8955,-2.7034,-2.9028;-1.9281,-3.328,-1.6191;-2.6502,-2.6006,-3.0511;-2.8876,1.1744,-.3763;1.7412,.6172,2.1512;1.5941,1.5481,.6657;7.1178,-2.3535,-.6534;7.3574,-.8912,-1.6007;7.8466,-.938,.088; 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 4 404.62252239999975 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:-5.5047,-1.115,.7975;-5.5614,1.664,1.9861;-6.4828,1.6145,.0477;-4.5996,2.6264,.3174;3.4819,-1.1432,2.6119;2.9954,1.2619,-1.3904;5.4052,.4507,-2.1789;5.9019,-1.9615,1.8171;.8569,-.3978,.6039;-.5525,1.2132,-.0549;-1.797,-1.162,-1.6976;-2.6383,-1.0032,-.4621;-1.1216,-1.1015,-.3467;-1.6583,-.0367,-2.6929;-1.8186,-2.5252,-2.3489;-3.3683,.2313,-.1601;-.2837,.0477,.0658;-4.5848,.2817,.3703;1.8113,.5588,1.0649;-5.3087,1.5574,.6799;3.1726,.1002,.6413;3.9433,-.7396,1.4306;3.6997,.4706,-.5848;4.9506,.0448,-.994;5.1918,-1.1639,1.02;5.7276,-.7852,-.2019;7.084,-1.2648,-.6186;-3.141,-1.9061,-.1365;-.7616,-2.0509,.0317;-2.4974,-.0597,-3.3895;-1.6227,.9521,-2.2461;-.7437,-.1647,-3.274;-.8955,-2.7033,-2.9028;-1.9281,-3.328,-1.6191;-2.6502,-2.6006,-3.0511;-2.8876,1.1744,-.3763;1.7412,.6172,2.1512;1.5941,1.5481,.6657;7.1178,-2.3535,-.6534;7.3574,-.8912,-1.6007;7.8466,-.938,.088; -1965.97823877 2698.97015169 -4664.94839046 -8077.83978454 3412.89139408 -3925.81290213 1959.83466337 2.00313474 106.000135115529 106.000135115529 212.000270231057 -152.600096331878 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 -2765.5610 -675.5359 -675.5253 -675.4778 -675.4721 -675.4099 -675.2555 -675.2450 -525.0769 -523.2855 -286.6469 -283.6807 -282.8903 -282.8811 -282.7983 -282.7677 -281.9560 -281.8402 -281.1544 -281.0230 -280.9943 -280.7289 -280.6879 -280.6764 -280.2950 -279.8650 -279.6863 -260.8305 -199.6713 -199.4264 -199.4200 -39.1942 -37.6625 -37.6418 -37.2441 -37.2301 -36.6957 -36.5691 -33.9643 -31.4470 -28.1720 -28.0542 -27.5709 -25.9085 -24.6469 -24.3786 -24.3637 -23.6939 -23.0041 -22.5312 -22.3358 -21.1971 -21.0570 -20.5868 -20.0979 -19.2585 -19.2000 -19.1458 -18.8204 -18.6728 -18.5806 -18.1944 -18.0350 -17.7429 -17.2825 -17.1755 -17.0586 -16.6877 -16.4381 -16.3149 -16.0611 -15.9618 -15.8355 -15.7509 -15.7057 -15.5746 -15.3407 -15.1194 -15.0494 -14.7789 -14.7421 -14.6450 -14.6002 -14.3587 -14.2779 -14.1269 -14.0567 -14.0001 -13.8414 -13.5974 -13.5154 -13.3958 -13.2539 -13.1627 -13.0778 -12.8769 -12.6308 -12.3761 -11.6234 -11.4847 -11.4047 -10.8290 -10.6292 -9.8073 -9.4150 -9.4125 0.7473 1.1223 1.5925 2.1467 2.3677 2.8994 3.0675 3.5314 3.6632 4.1931 4.2340 4.4830 4.5322 4.5728 4.6480 4.8827 4.9660 5.1046 5.2033 5.3408 5.4780 5.6043 5.8211 5.9557 6.0522 6.1500 6.2138 6.3445 6.3978 6.5555 6.7064 6.7902 6.9044 7.0236 7.1056 7.1703 7.3830 7.4252 7.5785 7.7229 7.8733 7.9714 8.1448 8.1578 8.2756 8.6413 8.9296 9.0272 9.0557 9.1709 9.2850 9.4167 9.4555 9.5294 9.5802 9.7466 9.7599 10.2199 10.2565 10.4300 10.4626 10.5264 10.8445 10.9083 10.9266 11.0846 11.1917 11.2979 11.4921 11.5305 11.6416 11.8374 11.9010 12.0062 12.1291 12.2982 12.5117 12.5305 12.6483 12.7717 12.8342 12.9706 12.9939 13.1549 13.2070 13.2578 13.3237 13.4315 13.4735 13.5505 13.7720 13.8469 14.0953 14.2122 14.2379 14.3364 14.4599 14.5311 14.5710 14.5931 14.8368 14.9055 15.0277 15.0608 15.2930 15.3703 15.5188 15.6679 15.7769 15.9498 16.0450 16.2487 16.2805 16.4405 16.5255 16.5648 16.6545 16.9081 17.0878 17.2291 17.3207 17.4039 17.5767 17.7443 17.7964 18.0302 18.1239 18.4555 18.7961 18.9658 19.2014 19.3686 19.4922 19.5543 19.8209 19.9635 20.1288 20.3024 20.5038 20.6041 20.7333 20.7611 21.0225 21.2006 21.2668 21.3645 21.5926 21.7598 21.9162 21.9778 22.1733 22.5068 22.5168 22.7865 22.8429 23.0123 23.1861 23.2032 23.4669 23.5229 23.7108 23.7739 23.9022 24.1197 24.2943 24.4461 24.5256 24.5618 24.7667 24.8038 24.8965 25.1597 25.2573 25.3919 25.4905 25.7759 25.8248 26.2212 26.2653 26.3632 26.6415 26.7290 27.0329 27.0853 27.1798 27.3211 27.4473 27.6629 27.7227 27.9298 28.1742 28.2219 28.2696 28.4496 28.4669 28.7408 28.9109 28.9748 29.0175 29.1422 29.3100 29.7039 29.8172 29.8809 30.0597 30.2074 30.3645 30.4683 30.7169 30.7461 30.9152 31.0601 31.3859 31.4369 31.5322 31.8376 31.9609 32.0567 32.1487 32.3738 32.5311 32.6512 32.8828 33.0774 33.1774 33.5470 33.6708 33.8119 34.0686 34.2008 34.2643 34.4596 34.5535 34.8314 34.9292 35.0087 35.4445 35.7142 36.0054 36.1777 36.2733 36.3494 36.3898 36.6725 36.7422 37.1188 37.1937 37.4343 37.5697 37.6870 37.8694 37.9871 38.3258 38.4517 38.7431 38.8509 39.1515 39.4824 39.5219 39.6602 39.7913 40.0193 40.3282 40.4909 40.6082 40.7819 41.1541 41.1846 41.4667 41.5989 41.7278 41.8452 42.1260 42.3616 42.3985 42.5941 42.6863 42.7664 42.7811 42.9990 43.1840 43.3142 43.3706 43.5140 43.6538 43.7711 43.9640 44.1577 44.3092 44.5039 44.7625 45.0217 45.0503 45.2671 45.3855 45.6236 45.6477 45.8619 46.1458 46.3041 46.8358 47.1146 47.3515 47.7514 47.8199 48.2353 48.6902 49.0890 49.2965 49.4293 49.6745 50.0094 50.2690 50.4818 50.6575 50.7622 51.0079 51.2701 51.4527 51.5489 51.9396 52.2544 52.3265 52.4017 52.6014 52.7278 52.9265 53.0043 53.2600 53.9720 54.0891 54.4776 54.6973 55.1192 55.3267 55.6017 55.7348 55.8282 55.9356 56.1679 56.2502 56.3963 56.5489 56.6743 56.7702 57.1570 57.5557 57.8450 58.2902 58.4945 58.5891 58.7646 58.9763 59.1626 59.3508 59.4668 59.6131 60.0538 60.2309 60.3077 60.5373 60.6576 60.6766 60.9145 60.9999 61.2139 61.3288 61.6205 61.9733 62.1988 62.5783 62.6064 62.7331 63.0038 63.0591 63.3555 63.7092 63.9797 64.1070 64.4001 64.5450 64.6126 64.9701 65.3916 65.4721 65.6277 66.2610 66.3786 66.7281 66.9061 67.0333 67.1388 67.3282 67.4350 67.6180 68.1675 68.6715 68.9222 69.3704 69.7354 69.8816 70.0889 70.5749 70.6282 70.7806 70.9003 71.0099 71.1016 71.2798 71.4045 71.5943 71.9390 72.1888 72.3002 72.4291 72.5730 72.7962 72.9577 73.2359 73.5986 73.7702 73.9055 74.0250 74.1876 74.6673 74.8125 75.0454 75.3094 75.7801 75.8421 75.9518 76.7901 76.9952 77.0484 77.3004 77.5499 77.9016 77.9487 78.1072 78.3733 78.4937 78.5593 78.6917 78.7749 78.8158 78.9222 79.1426 79.2160 79.4342 79.4954 79.7298 79.8829 80.1479 80.2061 80.3629 80.5857 80.8008 80.9700 81.0172 81.2697 81.3269 81.3703 81.4814 81.7149 81.7930 81.9153 82.0019 82.1586 82.3710 82.6483 82.8433 83.1150 83.1288 83.3807 83.5202 83.6760 83.8049 83.8332 84.0673 84.2470 84.3241 84.6072 84.6547 84.8155 84.9078 85.1339 85.2185 85.3459 85.4765 85.5784 85.8471 86.0715 86.3034 86.4739 86.5250 86.8165 86.9288 86.9623 87.2906 87.5274 87.7582 87.8423 87.9809 88.0836 88.4024 88.6082 88.7716 88.9243 89.2405 89.2483 89.2992 89.5052 89.5827 89.7693 89.8923 89.9319 89.9901 90.1206 90.2644 90.6522 90.8103 91.0204 91.0875 91.2526 91.3725 91.5321 91.6914 91.7965 91.9798 92.0794 92.1706 92.4528 92.5745 92.7321 92.8136 92.9943 93.3922 93.4529 93.5463 93.7622 94.0772 94.1112 94.2978 94.5486 94.5885 94.7985 94.9939 95.2259 95.4097 95.6970 95.8742 96.0218 96.1133 96.3068 96.3962 96.4653 96.5432 96.7918 96.9669 97.1561 97.3879 97.7591 97.9503 98.0471 98.1330 98.3336 98.5079 98.6442 98.7758 98.8668 99.0514 99.1979 99.4161 99.6615 99.7230 99.8808 100.0179 100.2071 100.4853 100.7173 100.7861 100.9985 101.1348 101.5228 101.6194 101.7841 102.0077 102.3377 102.3820 102.7060 102.9154 103.1790 103.4713 103.6421 103.7795 104.0530 104.7082 104.8435 104.8698 105.1783 105.2237 105.5885 105.7842 105.9966 106.1402 106.5184 106.5855 107.1021 107.3156 107.3847 107.7002 107.8510 107.9643 108.1375 108.2297 108.3337 108.8537 109.0920 109.3365 109.4677 109.5556 109.6773 109.8031 110.0572 110.1616 110.4001 110.5646 110.6460 110.8308 110.9182 111.0114 111.1409 111.5031 111.5933 111.9085 112.0172 112.2641 112.4689 112.5898 112.6944 112.7441 112.8627 113.0149 113.0554 113.4392 113.5900 113.7956 114.1086 114.2150 114.3635 114.5818 114.8531 115.1414 115.2206 115.3441 115.4550 115.6156 115.6513 115.8213 116.0214 116.2911 116.3316 116.4536 116.8567 117.0076 117.1407 117.2142 117.6564 117.9064 118.0036 118.0700 118.3825 118.4287 118.5855 119.0304 119.0959 119.4942 119.7393 119.9880 120.3929 120.9436 121.0660 121.1810 121.4452 121.5534 121.8827 122.1881 122.2489 122.8642 123.1286 123.2821 123.4247 123.5722 124.0131 124.3724 124.5731 124.9856 125.3736 125.7658 125.9688 126.2495 126.4959 126.9293 127.3146 127.8089 128.2620 128.7146 129.1198 129.4043 129.9835 130.0784 130.2872 130.7298 131.2554 131.7588 131.9614 132.2067 132.3606 132.7587 132.8113 133.3331 133.6527 133.7388 133.9645 134.0722 134.4430 135.0032 135.4365 136.0118 136.2938 136.6639 136.9110 137.4751 137.7421 138.0680 138.3520 138.4555 138.9775 139.5715 139.7211 140.2717 140.7062 141.3974 141.5338 141.6537 141.7491 142.2228 142.2877 143.0519 143.1835 144.0634 144.1517 144.4573 144.6840 145.2385 145.5968 145.6514 146.1446 146.3058 146.4872 146.7692 147.0097 147.5145 147.6496 148.1262 148.5349 148.9529 149.3215 149.4144 149.5454 150.0840 150.1987 150.3804 150.6939 150.9488 151.7075 152.0497 152.2387 152.4555 152.6640 152.8489 153.2132 153.5403 153.8740 154.2519 154.4172 154.8427 154.8783 155.7474 156.7787 157.2353 157.6133 157.8866 158.2288 158.9164 159.2232 159.9493 160.3802 161.6181 162.4538 164.1346 164.6639 166.2290 168.5831 172.3470 172.6927 175.6969 178.5015 179.0513 183.0535 184.6448 186.5210 187.5514 188.5953 188.6470 188.7665 188.8073 188.8198 188.9797 189.0009 189.0654 189.0780 189.1319 189.1470 189.2271 189.3426 189.3666 189.4212 189.6301 189.6461 191.1671 191.2038 192.2702 192.5252 192.5838 192.9353 193.0162 193.2245 193.6658 193.8644 194.0628 194.6526 195.2386 196.1473 196.3247 196.8775 197.3721 197.8032 197.9609 198.8311 200.6771 201.3289 201.8567 202.5657 203.1328 203.2781 204.1632 204.5932 205.4095 205.9396 206.5138 206.7904 207.0135 207.5888 209.4595 209.7281 213.3408 218.2271 221.9532 223.4666 223.6449 227.0377 227.9628 228.6601 228.6858 228.6898 228.7236 229.3604 229.7107 230.7870 232.7246 233.2963 233.4499 234.7433 235.2371 235.6845 239.0400 239.1605 239.4402 239.5009 241.1570 241.6713 241.7955 242.5744 243.4703 244.2637 244.4607 245.8533 246.6665 247.1390 247.2532 247.6534 247.7687 248.3512 250.0361 250.1793 251.5509 254.4797 294.9683 297.9538 312.4327 605.6538 615.5578 624.7188 625.6048 626.9584 628.4158 631.1693 631.2189 632.1380 636.4736 638.2926 639.7006 642.6843 646.1560 646.9593 650.1324 650.9756 708.4624 1199.9488 1210.7530 1557.3442 1557.9618 1559.2668 1561.2915 1561.3121 1565.8818 1567.5465 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 -0.062450 -0.162408 -0.163069 -0.165784 -0.186353 -0.185834 -0.189781 -0.187252 -0.262731 -0.395091 0.055591 0.053603 -0.105111 -0.251402 -0.231833 -0.187908 0.381902 -0.082100 0.039621 0.505314 -0.207585 0.244975 0.267348 0.224693 0.202093 -0.167423 -0.197926 0.078899 0.089911 0.095827 0.102282 0.091648 0.091385 0.075008 0.094388 0.149923 0.109564 0.126099 0.105831 0.100843 0.105293 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 17.0624 9.1624 9.1631 9.1658 9.1864 9.1858 9.1898 9.1873 8.2627 8.3951 5.9444 5.9464 6.1051 6.2514 6.2318 6.1879 5.6181 6.0821 5.9604 5.4947 6.2076 5.7550 5.7327 5.7753 5.7979 6.1674 6.1979 0.9211 0.9101 0.9042 0.8977 0.9084 0.9086 0.9250 0.9056 0.8501 0.8904 0.8739 0.8942 0.8992 0.8947 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 -0.0624 -0.1624 -0.1631 -0.1658 -0.1864 -0.1858 -0.1898 -0.1873 -0.2627 -0.3951 0.0556 0.0536 -0.1051 -0.2514 -0.2318 -0.1879 0.3819 -0.0821 0.0396 0.5053 -0.2076 0.2450 0.2673 0.2247 0.2021 -0.1674 -0.1979 0.0789 0.0899 0.0958 0.1023 0.0916 0.0914 0.0750 0.0944 0.1499 0.1096 0.1261 0.1058 0.1008 0.1053 1.2750 1.1420 1.1412 1.1390 1.1194 1.1169 1.1116 1.1180 2.1376 2.0930 3.8012 3.7284 3.9133 3.9129 3.9128 3.8822 4.1397 4.0441 3.8499 4.4863 3.7422 3.9247 3.8822 3.9199 3.9495 3.7503 3.9200 1.0389 1.0303 1.0011 1.0187 1.0022 1.0044 1.0085 1.0038 1.0331 1.0006 1.0218 0.9995 1.0147 0.9998 1.2750 1.1420 1.1412 1.1390 1.1194 1.1169 1.1116 1.1180 2.1376 2.0930 3.8012 3.7284 3.9133 3.9129 3.9128 3.8822 4.1397 4.0441 3.8499 4.4863 3.7422 3.9247 3.8822 3.9199 3.9495 3.7503 3.9200 1.0389 1.0303 1.0011 1.0187 1.0022 1.0044 1.0085 1.0038 1.0331 1.0006 1.0218 0.9995 1.0147 0.9998 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.1498 1.1417 1.1409 1.1276 1.0682 1.0450 1.0543 1.0824 1.1651 0.8788 1.8864 0.8923 0.8968 0.9646 0.9556 0.8742 0.9792 1.0130 1.0154 1.0303 0.9878 0.9865 0.9855 0.9922 0.9818 0.9920 1.8469 0.9437 1.0086 1.0050 0.9743 0.9877 1.3250 1.3220 1.4851 1.4626 1.3364 1.3302 1.0061 0.9756 0.9889 0.9757 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 -0.018661682 -1965.996900448154 14.38718 -12.72483 1.66235 -14.18996 13.06985 -1.12011 -19.64169 18.98234 -0.65935 2.11016 5.36361