Orca 5.0.2 RELEASE 1 2 3 4 5 6 17s13p8d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 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 41 Br Cl Cl O O N N N N N C 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 3 3 4 4 4 4 4 5 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 6 6 6 6 6 6 469.03489999999977 AuxInfo=1/0/N:18,28,27,25,26,16,17,20,12,19,13,24,14,23,11,22,21,15,1,2,3,9,10,6,8,7,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.2,27.1,28.1/rA:42nBrClClO1O1NNN2NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s6;s11;s11;s7;s4s6s14;s12;s13;s12;s2s16s17;s14;s5s9s13;s7s10;s1s8s20;s3s22;s24;s10;s25s26;s9;s6;s16;s17;s18;s18;s18;s20;s9;s25;s26;s27;s28;s28;s28;/rC:-4.8225,-.4272,1.8881;6.8243,-.7174,.6324;-.7284,-.5926,-2.5436;.7153,1.6248,-.382;1.0128,-2.8124,.919;.9767,-.0718,1.12;-2.0899,1.0673,-.4261;-3.352,.8047,-.1108;2.3441,-3.3034,-.826;-2.2174,2.9745,-1.7385;2.3715,-.1947,.9953;3.2191,.8648,1.3289;2.9042,-1.4121,.5522;-1.213,.5978,.4961;.2461,.7855,.3532;4.5916,.6842,1.1936;4.2789,-1.5766,.4485;2.6992,2.1637,1.8614;5.1136,-.5197,.7601;-1.9673,.0007,1.4768;1.9953,-2.5603,.2417;-1.8178,1.7301,-1.6485;-3.2864,.167,1.0318;-1.1953,1.0544,-2.6939;-.9596,1.7424,-3.8692;-2.0042,3.6314,-2.8666;-1.371,3.0611,-3.9583;1.5424,-4.4247,-1.2551;.5152,-.9211,1.4222;5.2609,1.4932,1.4557;4.7009,-2.5285,.1549;1.8284,2.0136,2.4988;3.4628,2.6693,2.4508;2.3994,2.8293,1.0525;-1.6337,-.4638,2.389;3.0413,-2.9429,-1.4532;-.4714,1.2503,-4.6987;-2.3525,4.6564,-2.898;-1.2055,3.6324,-4.8608;.5957,-4.1093,-1.6964;1.3213,-5.0768,-.4138;2.0997,-4.9937,-1.9943; 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 1539 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 1103 ENuc 3411.5808064197 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 4.341e-06 Time for diagonalization 0.264 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.229 sec Total time needed 0.498 sec 35 17 17 8 8 7 7 7 7 7 6 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 1 469.03489999999977 AuxInfo=1/0/N:18,28,27,25,26,16,17,20,12,19,13,24,14,23,11,22,21,15,1,2,3,9,10,6,8,7,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.2,27.1,28.1/rA:42nBrClClO1O1NNN2NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s6;s11;s11;s7;s4s6s14;s12;s13;s12;s2s16s17;s14;s5s9s13;s7s10;s1s8s20;s3s22;s24;s10;s25s26;s9;s6;s16;s17;s18;s18;s18;s20;s9;s25;s26;s27;s28;s28;s28;/rC:-4.8225,-.4272,1.8881;6.8244,-.7174,.6324;-.7284,-.5926,-2.5436;.7153,1.6248,-.382;1.0128,-2.8124,.919;.9767,-.0718,1.12;-2.0899,1.0673,-.4261;-3.352,.8047,-.1108;2.3441,-3.3034,-.826;-2.2174,2.9745,-1.7385;2.3715,-.1947,.9953;3.2191,.8648,1.3289;2.9042,-1.4121,.5522;-1.213,.5978,.4961;.2461,.7855,.3532;4.5916,.6842,1.1936;4.2789,-1.5766,.4485;2.6992,2.1637,1.8614;5.1136,-.5197,.7601;-1.9673,.0007,1.4768;1.9953,-2.5603,.2417;-1.8178,1.7301,-1.6485;-3.2864,.167,1.0318;-1.1953,1.0544,-2.6939;-.9596,1.7424,-3.8692;-2.0042,3.6314,-2.8666;-1.371,3.0611,-3.9583;1.5424,-4.4247,-1.2551;.5152,-.9211,1.4222;5.2609,1.4932,1.4557;4.7009,-2.5285,.1549;1.8284,2.0136,2.4988;3.4628,2.6693,2.4508;2.3994,2.8293,1.0525;-1.6337,-.4638,2.389;3.0413,-2.9429,-1.4532;-.4714,1.2503,-4.6987;-2.3525,4.6564,-2.898;-1.2055,3.6324,-4.8608;.5957,-4.1093,-1.6964;1.3213,-5.0768,-.4138;2.0997,-4.9937,-1.9943; 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 4 469.03489999999977 AuxInfo=1/0/N:18,28,27,25,26,16,17,20,12,19,13,24,14,23,11,22,21,15,1,2,3,9,10,6,8,7,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.2,27.1,28.1/rA:42nBrClClO1O1NNN2NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s6;s11;s11;s7;s4s6s14;s12;s13;s12;s2s16s17;s14;s5s9s13;s7s10;s1s8s20;s3s22;s24;s10;s25s26;s9;s6;s16;s17;s18;s18;s18;s20;s9;s25;s26;s27;s28;s28;s28;/rC:-4.8225,-.4272,1.8881;6.8243,-.7174,.6324;-.7284,-.5926,-2.5436;.7153,1.6248,-.382;1.0128,-2.8124,.919;.9767,-.0718,1.12;-2.0899,1.0673,-.4261;-3.352,.8047,-.1108;2.3441,-3.3034,-.826;-2.2174,2.9745,-1.7385;2.3715,-.1947,.9953;3.2191,.8648,1.3289;2.9042,-1.4121,.5522;-1.213,.5978,.4961;.2461,.7855,.3532;4.5916,.6842,1.1936;4.2789,-1.5766,.4485;2.6992,2.1637,1.8614;5.1136,-.5197,.7601;-1.9673,.0007,1.4768;1.9953,-2.5603,.2417;-1.8178,1.7301,-1.6485;-3.2864,.167,1.0318;-1.1953,1.0544,-2.6939;-.9596,1.7424,-3.8692;-2.0042,3.6314,-2.8666;-1.371,3.0611,-3.9583;1.5424,-4.4247,-1.2551;.5152,-.9211,1.4222;5.2609,1.4932,1.4557;4.7009,-2.5285,.1549;1.8284,2.0136,2.4988;3.4628,2.6693,2.4508;2.3994,2.8293,1.0525;-1.6337,-.4638,2.389;3.0413,-2.9429,-1.4532;-.4714,1.2503,-4.6987;-2.3525,4.6564,-2.898;-1.2055,3.6324,-4.8608;.5957,-4.1093,-1.6964;1.3213,-5.0768,-.4138;2.0997,-4.9937,-1.9943; -4613.29946482 3411.58080642 -8024.88027124 -13166.96232178 5142.08205054 -9217.16770291 4603.86823809 2.00204854 121.000144734583 121.000144734583 242.000289469167 -219.228123045389 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -13141.2329 -2765.7414 -2765.4643 -1703.7758 -1535.1041 -1535.0336 -1535.0333 -522.9216 -522.9167 -395.1864 -393.7253 -393.5542 -393.4363 -392.9520 -283.1566 -283.0356 -282.3984 -282.0725 -281.8035 -281.7712 -281.4829 -281.3220 -281.1204 -280.8655 -280.8623 -280.7610 -280.6709 -280.5486 -280.5200 -280.3738 -280.1688 -279.6611 -261.0108 -260.7353 -239.8091 -199.8515 -199.6081 -199.5996 -199.5719 -199.3336 -199.3272 -180.6578 -180.3420 -180.3360 -74.8564 -74.7651 -74.7605 -74.5009 -74.5006 -33.0181 -32.2405 -32.1024 -30.0047 -29.3288 -28.9765 -27.9511 -27.7079 -26.9930 -26.4750 -25.5981 -25.3475 -25.1510 -24.7112 -23.7333 -23.4725 -23.0546 -22.3931 -21.3465 -20.9799 -20.8311 -20.5941 -19.8817 -19.5070 -19.0338 -18.8140 -18.5819 -17.8153 -17.3678 -17.1045 -16.9834 -16.8519 -16.1723 -16.0605 -15.7943 -15.5933 -15.5572 -15.4764 -15.1942 -14.9846 -14.8036 -14.7584 -14.6246 -14.4703 -14.4084 -14.3076 -13.9803 -13.8400 -13.7562 -13.7000 -13.6170 -13.4838 -13.0209 -12.8953 -12.7061 -12.0424 -11.8702 -11.6441 -11.4633 -11.2267 -10.9246 -10.8078 -10.5907 -10.3916 -10.3298 -10.2460 -10.1070 -9.9374 -9.7417 -9.5758 -9.1067 -8.9186 0.2787 0.6012 0.7504 1.0307 1.4073 2.3417 2.6600 2.7207 2.8278 2.9403 3.1468 3.4685 3.6951 4.0304 4.0706 4.3825 4.3860 4.5122 4.6541 4.7474 4.8753 4.9498 5.1645 5.1810 5.2940 5.4646 5.5286 5.5762 5.6773 5.7681 6.0559 6.1586 6.3074 6.5071 6.6755 6.7859 6.8985 7.0334 7.1076 7.3066 7.4157 7.4969 7.5327 7.6197 7.7649 7.8450 7.9920 8.0558 8.2257 8.3367 8.4155 8.5190 8.6310 8.7462 8.7669 8.8411 8.9321 8.9991 9.1065 9.1630 9.3230 9.4720 9.5739 9.6257 9.7911 9.8322 10.0478 10.0945 10.2041 10.3485 10.3854 10.4423 10.5814 10.6648 10.7577 10.8587 10.9867 11.0981 11.1619 11.3405 11.4061 11.5030 11.6472 11.6560 11.7353 11.8842 11.9661 12.0549 12.1117 12.2365 12.4035 12.4824 12.5412 12.6390 12.6610 12.8050 12.9184 12.9936 13.1230 13.1925 13.2730 13.3113 13.3956 13.5524 13.6175 13.7779 13.8382 13.9475 13.9780 14.1785 14.2284 14.3463 14.4444 14.6540 14.7167 14.8347 14.9137 14.9385 15.0655 15.0883 15.2157 15.3393 15.4361 15.5406 15.7060 15.7453 15.8172 16.0190 16.0531 16.3651 16.3975 16.7636 16.9053 16.9497 17.0491 17.1686 17.2681 17.4600 17.5106 17.5250 17.7602 17.8759 17.9215 18.0359 18.1496 18.2488 18.4132 18.4184 18.6294 18.8583 18.9519 18.9954 19.1073 19.1345 19.1954 19.5408 19.6719 19.8257 19.9609 20.1094 20.1875 20.3422 20.3813 20.4827 20.6121 20.7885 20.9003 21.0386 21.1094 21.2811 21.3361 21.5571 21.5982 21.6501 21.8110 21.9205 22.1437 22.4016 22.4650 22.5404 22.7301 22.8458 22.9808 23.2468 23.3593 23.4246 23.4952 23.5816 23.7874 23.9531 24.0372 24.1109 24.2924 24.4244 24.6796 24.8179 24.9473 25.1260 25.2150 25.2940 25.4801 25.8635 25.9498 26.1201 26.2395 26.3943 26.6382 26.7224 26.9160 26.9957 27.1384 27.2928 27.4535 27.5877 27.7869 28.0462 28.2310 28.3932 28.5150 28.6282 28.7002 28.8435 28.9361 29.1403 29.2654 29.4777 29.5603 29.6862 29.7577 29.8845 30.1011 30.3840 30.4195 30.4909 30.6838 30.8555 30.8977 31.0951 31.2646 31.3150 31.4770 31.5327 31.7565 31.8084 31.9335 31.9705 32.3886 32.4376 32.7150 32.9571 33.0895 33.1208 33.1809 33.4325 33.7618 33.8017 34.0939 34.2263 34.3937 34.5019 34.6915 34.9813 35.0414 35.1859 35.5062 35.5412 35.6995 36.0095 36.2007 36.3887 36.6323 36.7290 36.9680 36.9836 37.0166 37.0916 37.2995 37.3499 37.4407 37.7502 37.8900 38.0481 38.0703 38.1937 38.4402 38.6413 38.7317 38.8390 39.0595 39.1809 39.2047 39.2613 39.3582 39.4506 39.7215 39.9605 40.1328 40.1896 40.3505 40.4397 40.5006 40.8073 40.8935 41.1572 41.3539 41.6689 41.7084 41.8847 42.1039 42.1373 42.3319 42.5026 42.6368 42.7497 42.8853 43.0210 43.1607 43.2401 43.3170 43.4376 43.6667 43.7868 43.9652 44.1691 44.2046 44.3649 44.4326 44.5313 44.5814 44.7077 44.7607 44.9536 45.0782 45.3313 45.3794 45.5478 45.8076 45.9371 46.0275 46.4132 46.4908 46.5605 46.6783 46.7710 46.9221 46.9919 47.1848 47.2149 47.4003 47.6111 47.8057 47.9708 48.0611 48.2754 48.3041 48.5630 48.7648 48.8151 49.0121 49.3253 49.4682 49.5790 49.8867 50.1289 50.2351 50.4061 50.6822 50.7029 50.9838 51.1679 51.3053 51.4223 51.5407 51.6730 51.7277 52.0759 52.2435 52.3771 52.5087 52.6393 52.8371 52.8887 53.1433 53.2658 53.4166 53.6602 53.8049 54.1311 54.3117 54.5536 54.6890 54.7521 55.0704 55.1054 55.2063 55.3189 55.6223 55.7624 55.9762 56.2311 56.2598 56.6539 56.7441 57.0473 57.2048 57.3060 57.3968 57.8613 57.9170 58.2299 58.2764 58.5292 58.6639 59.0250 59.1138 59.2204 59.4348 59.4523 59.8178 59.9934 60.1065 60.2158 60.6777 60.8373 61.1992 61.4738 61.6297 61.7894 61.8976 62.2492 62.5627 62.7577 62.8506 63.0593 63.3276 63.5026 63.5611 63.8072 63.8152 64.3512 64.4048 64.6517 64.7326 64.8312 64.9913 65.1529 65.4104 65.5902 65.6891 65.7199 65.8699 66.0537 66.3435 66.5278 66.6409 66.7521 67.0226 67.0933 67.4828 67.7356 67.9531 68.2832 68.7455 69.0083 69.6567 69.6806 69.9220 70.2296 70.6695 70.7054 71.1146 71.3991 71.5962 71.8213 72.1438 72.5839 72.7007 72.7990 73.2693 73.5294 73.6091 73.7563 73.9561 74.1183 74.4633 74.7963 74.8545 75.1255 75.2358 75.4962 75.7621 75.9718 76.0861 76.2549 76.3751 76.4464 76.8433 77.0646 77.1931 77.2450 77.4948 77.7609 77.9116 78.1650 78.3208 78.4101 78.5392 78.9413 78.9739 79.1503 79.3211 79.6149 79.9136 80.2079 80.3598 80.4615 80.6589 80.8759 80.9904 81.0603 81.1962 81.2808 81.3250 81.6375 81.7470 81.9171 82.0300 82.1642 82.2443 82.4151 82.5587 82.6322 82.6584 82.8257 82.8962 83.0829 83.2815 83.4401 83.6264 83.7073 83.8527 84.0016 84.1018 84.3084 84.4203 84.7196 84.9028 85.0191 85.1883 85.1987 85.3254 85.4130 85.5195 85.7007 86.0743 86.2244 86.3611 86.4461 86.6196 86.7611 86.8798 86.9822 87.1287 87.3397 87.5226 87.7224 87.9230 88.0930 88.2299 88.4326 88.6023 88.6610 88.7511 88.9025 88.9327 89.0162 89.2100 89.3749 89.5719 89.7439 89.8421 90.0476 90.1842 90.4428 90.5110 90.6273 90.6843 90.7608 91.0467 91.1505 91.3659 91.5421 91.6904 91.8948 91.9809 92.1317 92.3083 92.4403 92.4808 92.8123 93.1289 93.2537 93.3556 93.3866 93.5873 93.7143 93.8512 94.0147 94.1435 94.3527 94.4347 94.6210 94.7977 94.8851 94.9080 95.3190 95.3642 95.4500 95.5366 95.6866 95.8625 96.1285 96.2614 96.4518 96.6318 96.7449 96.8096 96.9741 97.1711 97.2195 97.5140 97.6571 97.7149 97.8814 98.0264 98.1790 98.2628 98.5122 98.7459 98.8438 98.9583 99.1202 99.1547 99.4377 99.5200 99.6302 99.7659 100.2142 100.3198 100.3523 100.7936 100.8898 101.1708 101.4482 101.5651 101.6403 101.9016 102.1759 102.5475 102.6878 102.8083 102.9371 103.4245 103.6055 103.7135 103.9933 104.1645 104.2546 104.3547 104.7333 104.7899 105.1603 105.1890 105.2950 105.6352 105.7508 105.9596 106.3611 106.3744 106.6011 106.7719 106.8593 107.0304 107.1011 107.2790 107.3979 107.5466 107.6815 107.7330 107.9890 108.2815 108.5062 108.6549 108.8426 109.0916 109.1552 109.2816 109.4524 109.7630 109.8390 110.0145 110.1904 110.3231 110.6925 110.8353 111.0223 111.2399 111.3925 111.7211 111.9209 111.9465 112.1128 112.2359 112.6475 112.8765 113.1615 113.2270 113.2710 113.4638 113.5227 113.8245 114.0366 114.3437 114.3985 114.6007 114.7835 114.9167 115.1942 115.3927 115.4105 115.6738 115.9106 115.9880 116.0800 116.3481 116.4515 116.6567 116.7420 116.8628 117.1549 117.3774 117.5042 117.7921 118.1134 118.1638 118.2325 118.2985 118.7278 118.8793 119.0506 119.1020 119.4633 119.6730 120.0692 120.0723 120.2382 120.4408 120.5181 120.9204 120.9851 121.3488 121.5582 121.5747 122.0598 122.3296 122.4201 123.0450 123.1342 123.3850 123.5742 123.7780 123.9508 124.3913 124.7740 125.0338 125.0861 125.2102 125.6186 125.8783 126.0517 126.2163 126.6417 127.2998 127.5083 127.7888 127.8758 128.2823 128.3862 128.7292 129.0110 129.6390 129.9326 130.0230 130.4272 130.8999 131.2457 131.3574 131.6452 132.1301 132.4073 132.4998 132.8409 133.2762 133.4792 133.8179 134.0908 134.2223 134.4300 134.5390 135.0890 135.3271 135.4869 135.5954 135.8156 136.1977 136.4673 136.7140 137.1143 137.2253 137.4368 137.7959 137.9568 138.2228 138.4496 139.2007 139.3907 139.6981 139.9008 140.4201 140.6170 140.6645 141.1229 141.5283 141.6928 141.7484 142.0414 142.4058 142.7151 142.9257 143.0060 143.6162 143.9080 143.9887 144.1017 144.4143 144.5851 144.7932 144.9884 145.1506 145.5833 145.8005 145.9877 146.1108 146.2906 146.4800 146.8450 146.9249 147.0522 147.1394 147.5578 147.7845 148.1108 148.2150 148.4311 149.0941 149.4739 149.8673 149.9795 150.0130 150.2130 150.4340 150.6230 151.1091 151.2977 151.4318 151.9012 152.0294 152.7947 153.1785 153.3291 153.3831 153.7659 154.1712 154.3456 154.9918 155.1428 155.3973 155.5664 155.7820 156.7556 156.9026 157.2223 157.3864 157.7306 158.2253 158.4075 159.1260 159.1709 159.7630 160.4363 161.0701 161.4078 161.6230 161.8645 163.2009 163.8621 164.8949 165.4339 165.5539 166.5685 167.4839 168.6122 169.2194 169.4254 171.6211 172.2350 173.3984 173.6203 176.1466 177.0629 178.0481 178.5519 178.8886 179.8162 180.3126 182.3406 182.5849 184.8025 185.2787 189.5781 190.4572 190.9025 192.5229 196.2122 196.5199 197.4581 199.3783 200.9660 215.4515 221.5128 222.9872 223.1939 223.4215 223.8955 224.5893 227.5305 227.5408 229.5962 230.1822 294.8342 295.9895 297.5912 299.0273 312.6282 313.3225 615.0190 620.0549 624.0652 625.4272 630.1942 633.1818 633.6294 633.9250 634.7310 635.5720 637.4762 641.3658 643.9600 644.6526 645.6127 645.7421 647.2618 653.0156 714.6424 717.3673 882.9975 890.8689 898.6970 901.7062 903.9261 1199.7371 1202.7890 -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 41 Br Cl Cl O O N N N N N C 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 0.005543 -0.070059 -0.061936 -0.378418 -0.432553 -0.212830 0.171739 -0.246180 -0.204337 -0.275698 0.110788 0.001832 -0.013524 -0.016318 0.286580 -0.116029 -0.204857 -0.239738 0.098631 -0.189182 0.356198 0.192109 0.022027 0.049255 -0.099174 0.002971 -0.095481 -0.148662 0.184057 0.102506 0.123909 0.097222 0.089068 0.126159 0.148132 0.149339 0.122186 0.121326 0.129267 0.105359 0.112441 0.096332 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 Br Cl Cl O O N N N N N C 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 34.9945 17.0701 17.0619 8.3784 8.4326 7.2128 6.8283 7.2462 7.2043 7.2757 5.8892 5.9982 6.0135 6.0163 5.7134 6.1160 6.2049 6.2397 5.9014 6.1892 5.6438 5.8079 5.9780 5.9507 6.0992 5.9970 6.0955 6.1487 0.8159 0.8975 0.8761 0.9028 0.9109 0.8738 0.8519 0.8507 0.8778 0.8787 0.8707 0.8946 0.8876 0.9037 35.0000 17.0000 17.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 0.0055 -0.0701 -0.0619 -0.3784 -0.4326 -0.2128 0.1717 -0.2462 -0.2043 -0.2757 0.1108 0.0018 -0.0135 -0.0163 0.2866 -0.1160 -0.2049 -0.2397 0.0986 -0.1892 0.3562 0.1921 0.0220 0.0493 -0.0992 0.0030 -0.0955 -0.1487 0.1841 0.1025 0.1239 0.0972 0.0891 0.1262 0.1481 0.1493 0.1222 0.1213 0.1293 0.1054 0.1124 0.0963 1.2334 1.2362 1.2607 2.1171 2.0674 3.1752 3.3388 2.8732 3.1895 3.0994 3.8456 3.9181 3.7327 3.8102 4.1811 4.0270 4.0521 3.8680 3.9494 3.9774 4.0946 3.9806 4.2402 3.9968 4.0171 4.0636 3.8807 3.9182 1.0489 1.0227 1.0384 1.0067 1.0052 1.0045 1.0049 1.0222 1.0144 1.0001 0.9989 0.9911 1.0021 0.9988 1.2334 1.2362 1.2607 2.1171 2.0674 3.1752 3.3388 2.8732 3.1895 3.0994 3.8456 3.9181 3.7327 3.8102 4.1811 4.0270 4.0521 3.8680 3.9494 3.9774 4.0946 3.9806 4.2402 3.9968 4.0171 4.0636 3.8807 3.9182 1.0489 1.0227 1.0384 1.0067 1.0052 1.0045 1.0049 1.0222 1.0144 1.0001 0.9989 0.9911 1.0021 0.9988 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.1592 0.9909 1.1007 1.9899 1.8748 0.9343 1.2447 0.9412 1.0402 1.2683 0.9661 0.1365 1.5917 1.2668 0.9249 0.9801 1.4903 1.4895 1.4232 1.3896 1.4064 0.9348 1.3828 0.8990 0.8948 1.5471 1.4368 0.9637 1.4319 0.9388 0.9891 0.9852 0.9823 1.3655 0.9416 1.3314 1.4347 1.4178 0.9683 1.4090 0.9896 0.9695 0.9817 0.9829 0.9832 0 22 1 18 2 23 3 14 4 20 5 10 5 14 5 28 6 7 6 13 6 21 7 13 7 22 8 20 8 27 8 35 9 21 9 25 10 11 10 12 11 15 11 17 12 16 12 20 13 14 13 19 15 18 15 29 16 18 16 30 17 31 17 32 17 33 19 22 19 34 21 23 23 24 24 26 24 36 25 26 25 37 26 38 27 39 27 40 27 41 -0.024444781 -4613.323909600486 54.95151 -53.41088 1.54063 3.40763 -3.81324 -0.40561 -21.12867 19.71296 -1.41570 2.13126 5.41724