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 F F F F F O O O N N 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 1 1 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 503.08672559999974 AuxInfo=1/0/N:32,30,31,24,22,23,21,28,29,19,18,26,27,16,25,20,17,2,1,9,10,3,6,7,8,4,5,14,15,13,12,11/E:(2,3)(8,9)(20,21)(23,24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,30.1,31.1/rA:40nClClFFFFFFFFOO1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;;;;;s3;s4s5s11s16;s11;s14;s6s7s8s16;s1s18;s18;s2s19s22;s19s21;s12s14s15;;s13s15s26;s9s26;s10s26;s28;s29;s30s31;s16;s22;s24;s14;s15;s30;s31;s32;/rC:2.5908,-2.5405,-.9538;-.7432,1.9233,1.7548;5.8875,-1.4405,-.4135;4.0795,.4521,-1.1975;4.4497,1.6194,.5749;7.1604,1.7535,.2713;6.7646,.947,-1.6898;8.1424,-.0489,-.3761;-6.3926,.7956,2.1874;-6.116,-.4259,-2.3123;3.6385,-.4389,.7948;-2.3666,-2.3325,-.662;-4.1322,1.2502,.4047;-1.8761,-.225,.0895;-4.0722,-.9228,-.2718;5.8825,-.2214,.1992;4.4689,.361,.0797;2.2863,-.3487,.5697;-.4935,-.3045,.2228;6.996,.6279,-.4222;1.6578,-1.3089,-.2086;1.5322,.6456,1.1627;.1614,.6674,.9887;.2846,-1.2938,-.3771;-2.6982,-1.2292,-.3057;-6.1938,.1863,-.058;-4.703,.2464,.0465;-6.9876,.5138,1.035;-6.8515,-.1189,-1.2415;-8.3659,.5226,.9711;-8.2265,-.1089,-1.3543;-8.976,.2129,-.2341;6.1122,-.3481,1.2625;2.0058,1.3932,1.7827;-.1771,-2.058,-.9797;-2.3284,.6347,.3899;-4.6376,-1.7121,-.546;-8.9445,.7689,1.8501;-8.6943,-.3449,-2.2995;-10.0549,.2215,-.301; 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 1660 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 254 Dim 1126 ENuc 3617.7972899852 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 6.748e-06 Time for diagonalization 0.199 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.217 sec Total time needed 0.423 sec 17 17 9 9 9 9 9 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 503.08672559999974 AuxInfo=1/0/N:32,30,31,24,22,23,21,28,29,19,18,26,27,16,25,20,17,2,1,9,10,3,6,7,8,4,5,14,15,13,12,11/E:(2,3)(8,9)(20,21)(23,24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,30.1,31.1/rA:40nClClFFFFFFFFOO1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;;;;;s3;s4s5s11s16;s11;s14;s6s7s8s16;s1s18;s18;s2s19s22;s19s21;s12s14s15;;s13s15s26;s9s26;s10s26;s28;s29;s30s31;s16;s22;s24;s14;s15;s30;s31;s32;/rC:2.5908,-2.5405,-.9538;-.7432,1.9233,1.7547;5.8875,-1.4405,-.4135;4.0795,.4521,-1.1975;4.4497,1.6194,.5749;7.1604,1.7535,.2713;6.7646,.947,-1.6898;8.1424,-.0489,-.3761;-6.3926,.7956,2.1874;-6.116,-.4259,-2.3123;3.6385,-.4389,.7948;-2.3666,-2.3325,-.662;-4.1322,1.2502,.4047;-1.8761,-.225,.0895;-4.0722,-.9228,-.2718;5.8825,-.2214,.1992;4.4689,.361,.0797;2.2863,-.3487,.5697;-.4935,-.3045,.2228;6.996,.6279,-.4222;1.6578,-1.3089,-.2086;1.5322,.6456,1.1627;.1614,.6674,.9887;.2846,-1.2938,-.3771;-2.6982,-1.2292,-.3057;-6.1938,.1863,-.058;-4.703,.2464,.0465;-6.9876,.5138,1.035;-6.8515,-.1189,-1.2415;-8.3659,.5226,.9711;-8.2265,-.1089,-1.3543;-8.976,.2129,-.2341;6.1122,-.3481,1.2625;2.0058,1.3932,1.7827;-.1771,-2.058,-.9797;-2.3284,.6347,.3899;-4.6376,-1.7121,-.546;-8.9445,.7689,1.8501;-8.6943,-.3449,-2.2995;-10.0549,.2215,-.301; 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 4 503.08672559999974 AuxInfo=1/0/N:32,30,31,24,22,23,21,28,29,19,18,26,27,16,25,20,17,2,1,9,10,3,6,7,8,4,5,14,15,13,12,11/E:(2,3)(8,9)(20,21)(23,24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,30.1,31.1/rA:40nClClFFFFFFFFOO1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;;;;;s3;s4s5s11s16;s11;s14;s6s7s8s16;s1s18;s18;s2s19s22;s19s21;s12s14s15;;s13s15s26;s9s26;s10s26;s28;s29;s30s31;s16;s22;s24;s14;s15;s30;s31;s32;/rC:2.5908,-2.5405,-.9538;-.7432,1.9233,1.7548;5.8875,-1.4405,-.4135;4.0795,.4521,-1.1975;4.4497,1.6194,.5749;7.1604,1.7535,.2713;6.7646,.947,-1.6898;8.1424,-.0489,-.3761;-6.3926,.7956,2.1874;-6.116,-.4259,-2.3123;3.6385,-.4389,.7948;-2.3666,-2.3325,-.662;-4.1322,1.2502,.4047;-1.8761,-.225,.0895;-4.0722,-.9228,-.2718;5.8825,-.2214,.1992;4.4689,.361,.0797;2.2863,-.3487,.5697;-.4935,-.3045,.2228;6.996,.6279,-.4222;1.6578,-1.3089,-.2086;1.5322,.6456,1.1627;.1614,.6674,.9887;.2846,-1.2938,-.3771;-2.6982,-1.2292,-.3057;-6.1938,.1863,-.058;-4.703,.2464,.0465;-6.9876,.5138,1.035;-6.8515,-.1189,-1.2415;-8.3659,.5226,.9711;-8.2265,-.1089,-1.3543;-8.976,.2129,-.2341;6.1122,-.3481,1.2625;2.0058,1.3932,1.7827;-.1771,-2.058,-.9797;-2.3284,.6347,.3899;-4.6376,-1.7121,-.546;-8.9445,.7689,1.8501;-8.6943,-.3449,-2.2995;-10.0549,.2215,-.301; -2707.25929895 3617.79728999 -6325.05658894 -10934.62262874 4609.56603981 -5406.96594206 2699.70664311 2.00279758 127.000014730244 127.000014730244 254.000029460487 -195.744015042688 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.7106 -2765.4184 -675.7810 -675.7524 -675.7381 -675.7251 -675.5682 -675.5603 -675.5139 -675.1985 -525.3696 -523.7431 -523.1157 -394.4136 -394.0113 -287.0525 -286.5005 -284.1535 -283.9771 -283.4176 -283.2659 -283.2125 -282.1896 -282.0208 -281.9793 -281.9205 -281.2109 -281.0594 -280.7384 -280.7040 -280.6890 -280.4481 -260.9797 -260.6876 -199.8187 -199.5761 -199.5710 -199.5315 -199.2854 -199.2720 -39.6798 -38.8008 -37.7149 -37.5749 -37.2101 -37.0908 -36.9484 -36.7508 -33.7086 -33.2832 -32.6025 -29.8830 -29.3483 -28.1694 -27.9757 -27.4975 -26.1249 -25.7688 -25.3256 -24.6355 -24.5714 -23.4176 -23.0340 -22.2831 -21.7307 -21.1963 -21.0988 -20.7912 -20.4181 -19.9642 -19.8638 -19.7511 -19.4499 -19.2624 -19.1598 -18.8918 -18.6580 -18.4330 -18.2823 -17.9834 -17.5216 -17.4043 -17.0673 -16.8944 -16.8046 -16.5656 -16.4768 -16.3882 -16.2367 -16.1587 -16.0849 -15.7211 -15.6982 -15.5807 -15.4396 -15.3231 -15.2679 -15.1802 -15.0748 -14.9503 -14.9103 -14.8647 -14.6461 -14.5931 -14.4862 -14.4047 -14.2076 -14.0353 -13.7644 -13.6645 -13.5093 -13.4311 -13.1313 -13.0984 -12.8396 -12.2595 -12.1431 -11.6840 -11.3837 -11.3392 -11.2881 -11.0118 -10.7187 -10.3219 -9.9928 -9.5378 -8.8404 0.0777 0.8664 0.8961 1.0603 1.8362 2.4678 2.7241 3.2323 3.2857 3.4048 3.6348 3.7563 3.9589 4.2933 4.4135 4.5449 4.8132 4.8798 5.2352 5.2814 5.3935 5.4260 5.4615 5.7030 5.7481 5.9837 6.0609 6.2026 6.6741 6.6906 6.8025 6.8493 6.9407 7.0460 7.1770 7.3356 7.4972 7.6479 7.6602 7.8475 7.9007 7.9732 8.1143 8.2877 8.3144 8.3987 8.5715 8.5909 8.7225 8.8255 8.8861 8.9250 9.1467 9.2652 9.3752 9.4800 9.5851 9.6880 9.8333 9.9072 9.9216 10.1124 10.1684 10.3255 10.4406 10.4851 10.6014 10.7284 10.8393 10.8585 11.0165 11.0558 11.2230 11.2685 11.3331 11.4942 11.5827 11.6285 11.8042 11.8400 11.9019 11.9447 12.0348 12.1624 12.2810 12.3756 12.5250 12.6174 12.7547 12.8665 13.0115 13.0312 13.1229 13.2283 13.3112 13.3801 13.4872 13.6034 13.7277 13.8850 14.0208 14.1534 14.2374 14.3647 14.4127 14.4647 14.7436 14.8982 15.0139 15.1270 15.2755 15.3856 15.4855 15.5733 15.8254 16.0102 16.1262 16.1312 16.4000 16.5619 16.5945 16.7193 16.9592 17.0631 17.1627 17.2903 17.4457 17.5763 17.6626 17.7428 17.8649 17.9899 18.1791 18.3921 18.5092 18.5588 18.8469 19.0153 19.1554 19.3485 19.4456 19.5037 19.5078 19.6860 19.7925 19.8065 20.0495 20.1630 20.3607 20.5498 20.5814 20.6710 20.9375 21.0706 21.1304 21.1855 21.3584 21.3910 21.5014 21.6224 21.7891 21.9590 22.2098 22.2340 22.3815 22.4460 22.5955 22.6596 22.7462 22.8489 22.8747 23.0939 23.2444 23.3562 23.4589 23.5444 23.7342 23.9006 24.0045 24.1623 24.2646 24.3400 24.4080 24.5872 24.7100 24.8466 24.9771 25.0629 25.1753 25.3114 25.4382 25.7026 25.8738 25.9703 26.0553 26.2750 26.3522 26.4495 26.7725 27.0165 27.0249 27.0835 27.1530 27.3620 27.5128 27.6663 27.7452 27.8516 28.1059 28.2646 28.2913 28.3809 28.5728 28.7337 28.7978 28.9701 29.1750 29.2312 29.3797 29.5260 29.7811 29.8624 30.2535 30.3108 30.5565 30.7867 30.8623 31.0022 31.2666 31.4148 31.4662 31.6699 31.7787 31.8613 32.0881 32.1979 32.3659 32.4455 32.6958 32.9340 32.9516 33.3521 33.8130 33.9186 34.0529 34.1230 34.3369 34.6375 34.8873 34.9524 35.0107 35.1240 35.2375 35.6520 35.6915 35.8415 36.1783 36.2002 36.3713 36.6535 36.8159 36.8956 36.9282 36.9954 37.2935 37.6044 37.7599 37.9300 38.1118 38.2832 38.4808 38.6388 38.7947 38.8185 39.0901 39.3987 39.5012 39.8252 39.8425 40.0369 40.2537 40.4802 40.6290 40.8151 41.0028 41.1830 41.4116 41.5038 41.7005 41.9865 42.0210 42.2151 42.2837 42.6750 42.9052 43.1252 43.3291 43.3844 43.5596 43.7933 43.9609 44.2113 44.3117 44.5093 44.6948 45.0109 45.1790 45.5217 45.8838 45.9730 46.0376 46.2123 46.6245 46.9042 46.9624 47.2042 47.4237 47.7273 48.0124 48.2389 48.3390 48.4985 48.6782 48.7491 48.8925 49.1234 49.1991 49.6274 49.9915 50.2184 50.6026 50.7060 50.8387 51.0256 51.0389 51.3377 51.4599 51.5335 51.8975 52.0450 52.1026 52.3253 52.4759 52.7517 53.0222 53.0782 53.3414 53.5083 53.5163 53.6352 53.7431 53.9859 54.2424 54.5475 54.6628 54.9658 55.0625 55.1119 55.4406 55.4443 55.7072 55.9380 56.0897 56.2266 56.2947 56.4201 56.5381 56.8467 57.0095 57.1977 57.3665 57.4977 57.6594 57.9584 58.0930 58.3202 58.3814 58.5132 58.7228 58.9783 59.3054 59.4193 59.6065 59.6579 59.7326 59.9055 60.0483 60.1793 60.2234 60.2887 60.6988 60.8789 61.0963 61.3670 61.5046 61.8302 62.1995 62.4376 62.4981 62.7769 62.9831 63.0214 63.2209 63.3401 63.5599 63.6582 63.7889 63.8615 63.9554 64.1865 64.3310 64.4085 64.5067 64.7977 64.9252 65.1254 65.2544 65.5600 65.6428 65.8630 65.8907 66.0263 66.1211 66.3845 66.4839 66.5298 66.5885 66.7752 66.9684 67.0387 67.3550 67.7172 67.7934 67.9863 68.1948 68.4200 69.0500 69.1294 69.2474 69.8902 70.1269 70.3660 70.4950 70.7637 70.8003 70.8731 70.9221 71.5295 71.6253 72.2097 72.3499 72.4996 72.6144 72.7630 73.2665 73.3657 73.6960 74.2251 74.2888 74.9065 75.1395 75.3405 75.4984 75.7640 75.9187 76.0913 76.3359 76.5072 76.9489 76.9769 77.3098 77.4161 77.7450 77.9717 78.1549 78.4010 78.5231 78.5522 78.8021 78.8748 79.1323 79.2225 79.2861 79.5780 79.6976 79.8790 80.0743 80.1806 80.3750 80.5740 80.6403 80.7556 80.9991 81.2107 81.3288 81.4293 81.6652 81.8879 81.9864 82.0927 82.1626 82.2180 82.3941 82.4772 82.6822 82.7664 82.8316 83.0486 83.1568 83.4016 83.5562 83.8246 83.9590 84.0686 84.1982 84.3554 84.4913 84.6616 84.7076 85.0523 85.1163 85.3451 85.4101 85.4960 85.7288 85.9281 86.0632 86.1376 86.2689 86.5084 86.6485 86.8973 87.0226 87.1489 87.2022 87.3246 87.5874 87.5949 87.6404 87.7945 87.9639 88.0444 88.1504 88.2594 88.4541 88.6249 88.6772 88.8351 88.9929 89.2018 89.2785 89.3719 89.6031 89.8868 90.0888 90.2256 90.4528 90.5142 90.7430 90.7936 91.0962 91.1923 91.2586 91.5497 91.6416 91.7937 91.9493 92.0784 92.3335 92.5218 92.6039 92.8207 92.8728 93.0634 93.1182 93.2764 93.3373 93.5175 93.6474 93.8668 94.0915 94.1717 94.2392 94.6877 94.7538 95.0821 95.2441 95.2932 95.4406 95.5330 95.8007 95.9467 96.3417 96.3682 96.5851 96.6587 96.8115 96.9824 97.0552 97.2871 97.4547 97.4984 97.6819 97.7764 98.1698 98.3695 98.6119 98.6850 98.9435 99.0679 99.2820 99.6763 99.7915 99.9593 100.0247 100.1442 100.3092 100.6425 101.0423 101.1407 101.2193 101.2732 101.5408 101.9307 102.1715 102.3032 102.3448 102.5768 103.2265 103.3262 103.4990 103.6504 103.6731 103.8954 104.1870 104.2104 104.6237 104.6953 104.7731 104.9260 105.2874 105.3168 105.5585 105.7088 105.8238 106.0091 106.1414 106.3336 106.6192 106.7194 107.1049 107.8028 107.9478 108.0694 108.1755 108.5236 108.7030 109.1009 109.1944 109.6913 109.8159 109.9794 110.0945 110.3491 110.5279 110.8553 111.0717 111.1800 111.2001 111.4607 111.6012 111.7805 112.0620 112.1599 112.3894 112.6130 112.6999 113.0550 113.2298 113.2999 113.5790 113.5867 114.0203 114.2726 114.3801 114.5954 114.8427 115.2134 115.3759 115.4149 115.4942 115.7663 115.9921 116.1781 116.3666 116.4407 116.7431 116.7809 116.9700 117.1204 117.1979 117.4133 117.5604 117.7558 117.8343 118.1478 118.4697 118.9054 118.9363 119.2946 119.4092 119.6747 120.2727 120.4830 120.9276 120.9847 121.1767 121.3440 121.6389 121.8506 122.5202 122.8923 123.0340 123.2634 123.4292 123.8870 123.9952 124.8048 125.3337 125.6926 125.8473 126.0642 127.0993 127.3033 127.5345 128.2176 128.5258 128.8100 129.0040 129.2184 129.3465 129.7240 129.9796 130.4406 130.8026 131.3441 131.4514 131.8099 132.1796 132.5267 132.7704 133.2130 133.3342 133.7399 134.0698 134.2214 134.5463 134.9019 135.2821 135.4545 135.8651 136.6926 136.8707 137.5539 138.0769 138.8083 139.1162 139.5608 139.7596 139.8474 140.2583 141.2064 141.3378 142.9044 143.2406 143.4717 143.8484 143.9682 144.3240 144.4616 144.5321 144.9391 145.2001 146.1448 146.4642 146.4738 146.8487 147.1020 147.8837 148.1280 148.5924 149.1788 149.6368 149.8926 150.1793 150.2620 150.5257 150.7085 151.2877 151.4415 151.6335 152.3334 152.5472 153.2729 153.5920 154.1079 154.1278 154.4376 154.6116 156.1828 156.6041 157.1972 157.8183 158.2334 159.1794 159.5215 161.3325 161.7944 161.9455 162.2886 163.6844 164.1354 165.8866 166.4033 168.2409 169.9845 170.3572 171.5432 171.7830 173.2371 174.3722 175.6219 176.7679 176.8585 177.2630 177.4391 178.4202 178.4940 180.9404 182.3761 184.4733 184.7194 186.1397 187.1382 187.8185 188.0104 188.1246 188.2970 188.3763 188.4630 188.4938 188.5601 188.6395 188.6654 188.6840 188.7545 188.8032 188.9070 188.9259 188.9604 189.0744 189.1320 189.2176 189.4436 189.4927 189.5263 189.6411 191.1761 191.6666 191.9677 192.0568 192.4034 192.4729 192.5752 192.7316 193.5699 193.6036 194.5192 194.5677 194.7474 195.1405 195.2247 195.4241 195.4724 196.4313 196.5122 197.0522 197.9036 198.8325 198.9295 199.4477 199.7690 200.5233 200.8651 201.7460 202.1336 202.9268 202.9414 203.1848 203.6671 204.1937 204.7441 204.8900 205.4478 206.4606 207.5346 208.5686 209.7924 209.8148 210.1536 212.6855 221.4902 222.1597 223.3247 223.6689 223.9930 224.4121 227.1416 227.6173 227.7469 228.3605 228.6597 228.9220 229.1961 229.5544 229.9414 230.0865 230.5988 230.7494 231.7171 232.6244 232.7770 233.3728 234.4128 234.7508 235.1435 235.1653 238.8749 240.1348 240.3846 240.9613 241.0165 241.1420 243.3645 243.9785 244.4557 245.1271 245.5912 246.0306 246.2663 246.9246 246.9782 247.1784 247.2205 247.4416 247.8416 248.3584 248.5773 249.4848 250.3433 250.5960 294.6976 295.2126 297.9667 299.3309 312.3124 313.7152 610.9102 611.0991 623.3931 623.7867 625.8870 628.3923 629.1263 629.2094 630.6224 632.8874 633.1561 633.7144 634.2640 642.8611 646.8601 648.0721 653.9576 712.4405 719.7607 898.6147 904.4466 1197.2249 1198.7495 1212.6248 1557.7740 1558.6114 1561.0388 1561.7982 1562.0804 1563.2261 1563.4983 1566.4810 -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 F F F F F O O O N N 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 -0.033087 -0.056844 -0.180075 -0.161516 -0.180910 -0.156953 -0.149646 -0.155637 -0.175453 -0.188751 -0.304762 -0.397202 -0.360870 -0.205615 -0.177708 0.112480 0.442122 0.132132 0.161241 0.452374 0.048490 -0.086775 -0.031942 -0.151737 0.397271 -0.155247 0.375511 0.291304 0.277925 -0.220114 -0.224164 -0.043644 0.095227 0.121973 0.137554 0.179430 0.169394 0.131859 0.133357 0.139005 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 F F F F F O O O N N 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 17.0331 17.0568 9.1801 9.1615 9.1809 9.1570 9.1496 9.1556 9.1755 9.1888 8.3048 8.3972 8.3609 7.2056 7.1777 5.8875 5.5579 5.8679 5.8388 5.5476 5.9515 6.0868 6.0319 6.1517 5.6027 6.1552 5.6245 5.7087 5.7221 6.2201 6.2242 6.0436 0.9048 0.8780 0.8624 0.8206 0.8306 0.8681 0.8666 0.8610 17.0000 17.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 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 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0331 -0.0568 -0.1801 -0.1615 -0.1809 -0.1570 -0.1496 -0.1556 -0.1755 -0.1888 -0.3048 -0.3972 -0.3609 -0.2056 -0.1777 0.1125 0.4421 0.1321 0.1612 0.4524 0.0485 -0.0868 -0.0319 -0.1517 0.3973 -0.1552 0.3755 0.2913 0.2779 -0.2201 -0.2242 -0.0436 0.0952 0.1220 0.1376 0.1794 0.1694 0.1319 0.1334 0.1390 1.2859 1.2711 1.1094 1.1493 1.1278 1.1557 1.1703 1.1586 1.1355 1.1092 2.1156 2.1084 2.1502 3.2265 3.2013 4.0216 4.3481 3.9030 3.8451 4.4828 4.0936 4.0644 4.0341 4.0368 4.3141 3.5754 4.0953 4.0084 3.9808 3.9909 3.9948 3.8497 1.0171 1.0248 1.0471 1.0858 1.0267 1.0087 1.0083 0.9955 1.2859 1.2711 1.1094 1.1493 1.1278 1.1557 1.1703 1.1586 1.1355 1.1092 2.1156 2.1084 2.1502 3.2265 3.2013 4.0216 4.3481 3.9030 3.8451 4.4828 4.0936 4.0644 4.0341 4.0368 4.3141 3.5754 4.0953 4.0084 3.9808 3.9909 3.9948 3.8497 1.0171 1.0248 1.0471 1.0858 1.0267 1.0087 1.0083 0.9955 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1363 1.1153 1.0555 1.1040 1.0953 1.1369 1.1555 1.1396 1.0839 1.0549 1.0989 0.8913 1.9702 1.9590 1.0359 1.2090 0.9200 1.0433 1.1666 0.9538 0.9550 0.9674 0.9797 1.3768 1.4554 1.2997 1.4156 1.4489 1.4306 0.9441 0.9192 0.9026 1.3267 1.3356 1.4794 1.4790 1.3928 0.9740 1.3978 0.9736 0.9639 0 20 1 22 2 15 3 16 4 16 5 19 6 19 7 19 8 27 9 28 10 16 10 17 11 24 12 26 13 18 13 24 13 35 14 24 14 26 14 36 15 16 15 19 15 32 17 20 17 21 18 22 18 23 20 23 21 22 21 33 23 34 25 26 25 27 25 28 27 29 28 30 29 31 29 37 30 31 30 38 31 39 -0.020314712 -2707.279613662308 -49.82645 47.06333 -2.76312 -3.96862 4.01283 0.04421 2.71976 -2.18877 0.53099 2.81403 7.15269