Orca 5.0.2 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 41 42 43 44 45 46 Cl O O 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 H H H H H H H H H H H H H H H H H H 1 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 285.64039999999983 AuxInfo=1/0/N:21,16,17,20,9,10,15,12,13,8,18,11,19,6,7,14,5,1,4,3,2/E:(2,3)(5,6)(8,9)(14,15)/CRV:7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s7;s2s8;s6;s7;s3s4;s12s13;s9;s10;s2;s1s14;s18;s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:-.098,-1.3988,2.6881;2.417,.6663,-.9959;.4603,-2.7515,-.4878;-.2542,-.6054,-.5276;-1.2928,.3032,-.1511;-2.5797,.1017,-.6757;-1.0256,1.3713,.7116;.4289,-.3789,-1.8007;-2.9092,-1.0009,-1.6502;.3376,1.673,1.2698;1.9449,-.411,-1.7538;-3.5983,.9684,-.3009;-2.0788,2.2144,1.0597;-.1877,-1.8556,.0105;-3.3537,2.0194,.5656;-2.9938,-.493,-3.0889;.9166,2.9683,.7064;3.8161,.7483,-.8964;-.962,-2.1075,1.2955;4.4589,-.3447,-.0508;3.88,-.448,1.3525;.1056,-1.1263,-2.5328;.1052,.5956,-2.1661;-3.8716,-1.4376,-1.3723;-2.1885,-1.8176,-1.6025;.2567,1.7516,2.3567;1.0251,.8576,1.0694;2.2889,-1.3737,-1.3675;2.2998,-.3385,-2.7943;-4.5972,.8111,-.6911;-1.8882,3.035,1.7411;-4.1579,2.6818,.8578;-2.0471,-.0638,-3.4159;-3.7545,.2811,-3.1895;-3.2475,-1.3033,-3.7727;.2856,3.8292,.9304;1.0326,2.9075,-.3741;1.901,3.1615,1.1339;4.2745,.7576,-1.8969;4.0206,1.7216,-.4429;-1.0105,-3.1819,1.4503;-1.9666,-1.6913,1.2881;4.3921,-1.3137,-.5525;5.5275,-.1173,.0031;2.8361,-.7598,1.3426;3.9315,.5097,1.8735;4.4287,-1.1768,1.9486; 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 1317 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 1026 ENuc 2016.7390013736 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 2.664e-06 Time for diagonalization 0.370 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.170 sec Total time needed 0.545 sec 17 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 285.64039999999983 AuxInfo=1/0/N:21,16,17,20,9,10,15,12,13,8,18,11,19,6,7,14,5,1,4,3,2/E:(2,3)(5,6)(8,9)(14,15)/CRV:7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s7;s2s8;s6;s7;s3s4;s12s13;s9;s10;s2;s1s14;s18;s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:-.098,-1.3988,2.6881;2.417,.6663,-.9959;.4603,-2.7515,-.4878;-.2542,-.6054,-.5276;-1.2928,.3032,-.1511;-2.5797,.1017,-.6757;-1.0256,1.3713,.7116;.4289,-.3789,-1.8007;-2.9092,-1.0009,-1.6502;.3376,1.673,1.2698;1.9449,-.411,-1.7538;-3.5983,.9684,-.3009;-2.0788,2.2144,1.0597;-.1877,-1.8556,.0105;-3.3537,2.0194,.5656;-2.9938,-.493,-3.0889;.9166,2.9683,.7064;3.8161,.7483,-.8964;-.962,-2.1075,1.2955;4.4589,-.3447,-.0508;3.88,-.448,1.3525;.1056,-1.1263,-2.5328;.1052,.5956,-2.1661;-3.8716,-1.4376,-1.3723;-2.1885,-1.8176,-1.6025;.2567,1.7516,2.3567;1.0251,.8576,1.0694;2.2889,-1.3737,-1.3675;2.2998,-.3385,-2.7943;-4.5972,.8111,-.6911;-1.8882,3.035,1.7411;-4.1579,2.6818,.8578;-2.0471,-.0638,-3.4159;-3.7545,.2811,-3.1895;-3.2475,-1.3033,-3.7727;.2856,3.8292,.9304;1.0326,2.9075,-.3741;1.901,3.1615,1.1339;4.2745,.7576,-1.8969;4.0206,1.7216,-.4429;-1.0105,-3.1819,1.4503;-1.9666,-1.6913,1.2881;4.3921,-1.3137,-.5525;5.5275,-.1173,.0031;2.8361,-.7598,1.3426;3.9315,.5097,1.8735;4.4287,-1.1768,1.9486; 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 4 285.64039999999983 AuxInfo=1/0/N:21,16,17,20,9,10,15,12,13,8,18,11,19,6,7,14,5,1,4,3,2/E:(2,3)(5,6)(8,9)(14,15)/CRV:7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s7;s2s8;s6;s7;s3s4;s12s13;s9;s10;s2;s1s14;s18;s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:-.098,-1.3988,2.6881;2.417,.6663,-.9959;.4603,-2.7515,-.4878;-.2542,-.6054,-.5276;-1.2928,.3032,-.1511;-2.5797,.1017,-.6757;-1.0256,1.3713,.7116;.4289,-.3789,-1.8007;-2.9092,-1.0009,-1.6502;.3376,1.673,1.2698;1.9449,-.411,-1.7538;-3.5983,.9684,-.3009;-2.0788,2.2144,1.0597;-.1877,-1.8556,.0105;-3.3537,2.0194,.5656;-2.9938,-.493,-3.0889;.9166,2.9683,.7064;3.8161,.7483,-.8964;-.962,-2.1075,1.2955;4.4589,-.3447,-.0508;3.88,-.448,1.3525;.1056,-1.1263,-2.5328;.1052,.5956,-2.1661;-3.8716,-1.4376,-1.3723;-2.1885,-1.8176,-1.6025;.2567,1.7516,2.3567;1.0251,.8576,1.0694;2.2889,-1.3737,-1.3675;2.2998,-.3385,-2.7943;-4.5972,.8111,-.6911;-1.8882,3.035,1.7411;-4.1579,2.6818,.8578;-2.0471,-.0638,-3.4159;-3.7545,.2811,-3.1895;-3.2475,-1.3033,-3.7727;.2856,3.8292,.9304;1.0326,2.9075,-.3741;1.901,3.1615,1.1339;4.2745,.7576,-1.8969;4.0206,1.7216,-.4429;-1.0105,-3.1819,1.4503;-1.9666,-1.6913,1.2881;4.3921,-1.3137,-.5525;5.5275,-.1173,.0031;2.8361,-.7598,1.3426;3.9315,.5097,1.8735;4.4287,-1.1768,1.9486; -1328.97112408 2016.73900137 -3345.71012545 -5825.00253470 2479.29240925 -2653.27044965 1324.29932558 2.00352775 84.000271647597 84.000271647597 168.000543295193 -107.423622939423 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2764.9584 -523.3928 -522.5588 -393.4437 -282.6473 -281.3950 -280.8534 -280.8316 -280.7807 -280.7314 -280.1768 -280.0678 -279.9370 -279.8557 -279.7582 -279.6860 -279.5695 -279.4443 -279.3378 -279.0996 -279.0782 -260.2215 -199.0662 -198.8161 -198.8103 -31.8846 -31.5456 -29.1809 -26.7769 -26.5835 -25.2034 -24.6726 -24.2981 -23.8557 -23.1038 -22.7252 -22.2853 -21.4282 -20.6542 -20.4808 -20.2218 -19.5864 -18.7822 -18.4215 -17.8587 -17.2380 -16.8036 -16.3435 -16.2902 -15.9191 -15.7938 -15.2661 -15.0798 -14.9708 -14.7256 -14.5746 -14.4965 -14.3931 -14.3440 -14.1576 -13.7922 -13.7197 -13.3782 -13.2828 -13.0621 -12.9248 -12.7112 -12.6877 -12.5140 -12.4056 -12.1243 -12.0214 -11.9370 -11.6403 -11.5439 -11.4386 -11.1263 -10.9994 -10.7238 -9.9399 -9.5809 -9.4207 -9.1391 -8.9808 1.4368 1.5329 1.7603 2.9521 3.2274 3.3410 3.4810 3.6513 3.9679 4.0096 4.2382 4.3237 4.4452 4.6871 4.7232 4.7812 4.8849 4.9979 5.1457 5.2353 5.3099 5.4490 5.5894 5.7178 5.9164 6.0066 6.0858 6.2095 6.2464 6.4070 6.4291 6.6517 6.8274 6.9424 7.0135 7.1581 7.1758 7.3409 7.4000 7.6272 7.7542 7.8362 8.0689 8.1568 8.2447 8.4617 8.5614 8.6331 8.7433 8.8141 8.9429 9.1685 9.3826 9.4457 9.5651 9.7098 9.9008 10.0418 10.0579 10.1946 10.2983 10.3381 10.5542 10.7692 10.9808 11.0769 11.1547 11.3090 11.4140 11.5159 11.8036 11.8942 12.0162 12.2059 12.3004 12.3850 12.5464 12.6288 12.7518 12.7803 12.9431 13.0224 13.1796 13.2339 13.3381 13.4509 13.5325 13.6230 13.6414 13.8266 13.9285 13.9622 13.9800 14.0316 14.1365 14.3047 14.3531 14.3677 14.5118 14.5735 14.5884 14.6192 14.7778 14.8207 14.9043 14.9518 15.0774 15.2425 15.2902 15.3664 15.4121 15.5358 15.6983 15.8383 15.9783 16.2249 16.2958 16.3814 16.6075 16.6411 16.8260 16.9129 16.9565 17.1669 17.2414 17.5292 17.6344 17.8082 17.8470 18.0293 18.2857 18.4366 18.6284 18.9311 18.9835 19.1142 19.2738 19.4664 19.5574 19.7985 20.0835 20.1840 20.3468 20.4472 20.7345 20.8716 21.1249 21.1894 21.3517 21.5657 21.8205 21.9342 22.0603 22.1750 22.2959 22.4960 22.6114 22.8197 23.0864 23.2143 23.3457 23.5759 23.7082 23.9172 23.9990 24.3645 24.4598 24.6559 24.7680 24.8083 25.0356 25.2497 25.3341 25.4573 25.6113 25.8588 25.9536 26.1377 26.2291 26.3402 26.3823 26.6123 26.7886 26.9659 27.1306 27.4581 27.5113 27.5785 27.8625 27.9147 28.1598 28.3428 28.4871 28.7592 28.8454 28.9452 29.0503 29.1058 29.4742 29.5468 29.5672 29.7197 29.8286 30.0352 30.0725 30.2994 30.5381 30.7440 30.7729 30.8517 31.0427 31.2055 31.2901 31.3356 31.5872 31.7978 31.8889 32.1067 32.1645 32.2521 32.5765 32.6842 32.8861 32.9673 33.0464 33.1459 33.4601 33.5672 33.8009 33.8430 34.0912 34.1209 34.3157 34.4632 34.6417 34.7631 34.8017 34.9469 35.1138 35.1761 35.4015 35.6754 35.7552 35.8892 36.0352 36.2492 36.2968 36.5402 36.5794 36.7629 36.8845 37.0633 37.2076 37.2692 37.4468 37.6471 37.8496 37.9643 38.1347 38.4497 38.5136 38.6508 38.8595 39.0650 39.2433 39.4695 39.5439 39.7462 39.8091 40.1008 40.2206 40.3840 40.4408 40.6221 40.8390 41.0506 41.1289 41.2473 41.3246 41.3856 41.7346 41.8490 41.9772 42.0545 42.1431 42.2845 42.5329 42.6356 42.7861 42.8604 42.9035 43.0269 43.1528 43.2324 43.5388 43.6554 43.7810 43.8941 44.1289 44.3098 44.4655 44.4814 44.5211 44.6992 44.9633 45.1974 45.3060 45.4465 45.5904 45.6842 45.9656 45.9792 46.1447 46.3601 46.6008 46.7442 46.9756 47.1253 47.2378 47.4636 47.8245 47.8536 48.0572 48.1717 48.4207 48.4967 48.6258 48.7496 48.8700 48.9936 49.2592 49.5424 49.6795 49.8622 50.2127 50.4320 50.5997 50.7106 51.1927 51.4882 51.7561 52.1600 52.3732 52.6626 52.9017 53.1988 53.2475 53.5379 53.6942 54.2443 54.5860 54.6031 54.8123 55.1629 55.5026 55.8111 56.0288 56.4604 56.5600 57.0836 57.3124 57.3259 57.5850 57.9522 58.3143 58.5848 58.6511 58.7438 59.0183 59.1810 59.3745 59.4810 59.8740 59.9803 60.1466 60.4677 60.5122 60.7215 61.0784 61.1336 61.3244 61.4903 61.8020 62.0183 62.3902 62.6739 62.7331 63.0837 63.3568 63.4782 63.7960 64.2091 64.5042 64.5876 64.7109 65.0667 65.4517 65.6030 65.8721 66.0409 66.3934 66.4944 66.7426 67.1772 67.2230 67.3824 67.6365 68.0347 68.0898 68.2035 69.2858 69.3679 69.6091 69.8400 69.9734 70.4879 70.6693 70.9293 71.1151 71.5082 71.6549 71.8871 72.0914 72.3791 72.5754 72.6320 72.7794 73.1322 73.2712 73.5302 73.8198 73.9360 74.2451 74.2719 74.3894 74.7191 75.0127 75.2870 75.3423 75.5335 75.8496 75.9657 76.2477 76.4139 76.5301 76.5761 76.7610 77.1198 77.2397 77.5304 77.7297 78.0030 78.1967 78.3894 78.6774 78.7788 78.9759 79.1750 79.3262 79.5134 79.6882 79.8442 79.9474 80.0035 80.0461 80.2230 80.5324 80.6852 80.8559 81.1883 81.2224 81.3852 81.5242 81.6894 82.0264 82.1959 82.3689 82.6507 82.7589 82.9017 83.0239 83.2178 83.4372 83.5252 83.6204 83.8082 83.9959 84.1304 84.2305 84.3902 84.4985 84.7391 84.8563 85.0391 85.3666 85.4662 85.5972 85.8179 85.8865 85.9512 86.0956 86.2544 86.4475 86.4637 86.6910 86.7450 86.9663 87.0786 87.2370 87.3837 87.4873 87.5863 87.8105 87.9078 88.0187 88.1299 88.3096 88.3775 88.4419 88.6564 88.8817 88.9079 89.0704 89.2651 89.3951 89.4698 89.5739 89.6563 89.8659 90.1241 90.2046 90.3479 90.4233 90.4978 90.5812 90.8424 90.8923 91.2306 91.3479 91.4421 91.5697 91.6399 91.9981 92.1211 92.3068 92.4053 92.6647 92.7775 92.9181 93.1253 93.2450 93.5350 93.5832 93.7666 93.8752 94.0454 94.2036 94.3718 94.6343 94.8728 95.1294 95.3147 95.3751 95.4190 95.7727 95.9283 96.0502 96.2915 96.3760 96.4705 96.6720 96.8202 96.9429 97.1258 97.1984 97.4513 97.6274 97.9188 98.2241 98.3613 98.4973 98.6393 98.7826 98.8462 99.0181 99.2830 99.3889 99.5576 99.7335 99.7782 99.9140 100.2250 100.3416 100.4372 100.6842 100.8189 101.1271 101.1987 101.3358 101.5224 101.7317 101.9684 102.0071 102.0616 102.2069 102.5173 102.5895 102.7041 102.8537 103.0881 103.3937 103.4583 103.5899 103.7159 103.9711 104.1231 104.3703 104.4408 104.7235 104.7930 105.1118 105.2957 105.3423 105.5043 105.6716 105.7409 105.8864 106.0304 106.0722 106.3219 106.4071 106.7464 106.7887 107.0589 107.2573 107.5003 107.5540 107.8228 107.8988 108.0837 108.3722 108.4823 108.5687 108.7748 108.9752 109.2017 109.4303 109.5553 109.8040 110.0637 110.1891 110.4371 110.6652 110.7560 110.8690 110.9760 111.3719 111.4181 111.5382 111.7494 112.0742 112.1225 112.2838 112.3550 112.5920 112.6784 112.7814 112.9304 113.0661 113.1699 113.3970 113.5451 113.6560 113.8672 113.9739 114.1215 114.1807 114.3803 114.5346 114.6613 114.9188 115.0910 115.2452 115.3149 115.4889 115.5857 115.6799 116.0086 116.1272 116.2281 116.3469 116.4942 116.5875 116.8556 116.9890 117.1444 117.2080 117.3013 117.4916 117.5510 117.9971 118.1071 118.3531 118.5451 118.6831 118.7188 118.8317 119.1419 119.1708 119.2220 119.4556 119.6334 119.9721 120.1931 120.3694 120.4196 120.4851 120.6113 120.6983 120.8808 120.9872 121.0566 121.3080 121.6047 121.7433 121.7956 122.0700 122.4985 122.7843 122.9448 123.2492 123.3527 123.6068 123.8340 123.9413 124.0839 124.1757 124.6201 124.9481 125.0807 125.3012 125.8820 126.0840 126.3371 126.5298 127.0729 127.2960 127.4444 127.6340 127.9195 128.0438 128.2906 128.8237 128.8448 129.2307 129.3966 129.5124 129.7257 130.1503 130.4330 130.7651 130.8186 130.9453 131.2651 131.4679 131.6209 131.8031 131.9404 132.1900 132.3399 132.6546 132.8006 133.1556 133.4210 133.6270 133.7762 134.0823 134.4978 134.5884 134.6881 134.8351 135.2711 135.4793 135.5705 135.7102 135.8989 136.3291 136.4898 136.5831 137.0431 137.1969 137.2458 137.4336 137.5693 137.6977 138.2003 138.3787 139.0358 139.2365 139.3316 139.7067 139.9330 140.0915 140.4935 140.5673 141.0622 141.4196 141.8119 142.1189 142.4343 142.4788 142.9386 143.2672 144.1164 144.3348 144.5363 144.9330 145.2119 145.4314 145.4968 145.7504 146.2945 146.5969 146.9408 147.0637 147.1466 147.5180 148.3184 148.3758 148.5009 148.5881 148.7790 148.8792 149.0005 149.1907 149.3542 149.5716 149.8178 149.9039 149.9860 150.2052 150.3541 150.5884 150.7059 150.9480 150.9665 151.2697 151.7065 152.0098 152.2481 152.3455 152.4499 152.6790 152.7282 153.0122 153.2930 153.4401 153.6774 154.0661 154.1425 154.7316 155.1681 155.2555 155.2852 155.5821 155.9594 156.1057 156.3391 156.8641 157.0586 157.5460 157.9656 158.2061 158.2533 158.5047 158.7466 158.9284 159.0468 159.3388 159.6156 159.7590 159.9391 160.0510 160.4595 160.8111 161.4781 162.7773 163.3198 165.1706 166.5115 166.8130 166.9975 168.5804 169.1078 170.0843 171.4497 172.6787 175.6098 176.2402 178.3152 178.4488 179.0824 181.0110 183.3072 187.7455 189.9285 191.2256 191.7463 195.3497 197.1250 198.3686 204.2871 206.9514 223.8744 224.9299 226.3946 226.5167 228.9973 297.5148 299.1382 311.2534 621.8143 630.8777 633.3959 634.0343 636.1493 636.7087 638.4494 639.6767 641.2301 642.6998 642.8575 644.0132 645.2998 646.5501 647.3770 647.8376 657.5866 701.1221 906.1009 1201.6942 1211.8365 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 42 43 44 45 46 Cl O O 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 H H H H H H H H H H H H H H H H H H -0.124889 -0.310447 -0.384891 0.027356 0.046548 -0.137019 -0.054604 -0.079322 -0.191848 -0.109053 -0.027710 -0.043603 -0.060495 0.207181 -0.162695 -0.242913 -0.254631 -0.007625 -0.065502 -0.106775 -0.225635 0.095275 0.105911 0.089232 0.090732 0.090960 0.014710 0.109535 0.072947 0.114749 0.114040 0.124793 0.082783 0.081931 0.091525 0.079564 0.085631 0.078344 0.075006 0.081802 0.142565 0.125813 0.064384 0.064939 0.067292 0.069749 0.094361 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 Cl O O 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 H H H H H H H H H H H H H H H H H H 17.1249 8.3104 8.3849 6.9726 5.9535 6.1370 6.0546 6.0793 6.1918 6.1091 6.0277 6.0436 6.0605 5.7928 6.1627 6.2429 6.2546 6.0076 6.0655 6.1068 6.2256 0.9047 0.8941 0.9108 0.9093 0.9090 0.9853 0.8905 0.9271 0.8853 0.8860 0.8752 0.9172 0.9181 0.9085 0.9204 0.9144 0.9217 0.9250 0.9182 0.8574 0.8742 0.9356 0.9351 0.9327 0.9303 0.9056 17.0000 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 -0.1249 -0.3104 -0.3849 0.0274 0.0465 -0.1370 -0.0546 -0.0793 -0.1918 -0.1091 -0.0277 -0.0436 -0.0605 0.2072 -0.1627 -0.2429 -0.2546 -0.0076 -0.0655 -0.1068 -0.2256 0.0953 0.1059 0.0892 0.0907 0.0910 0.0147 0.1095 0.0729 0.1147 0.1140 0.1248 0.0828 0.0819 0.0915 0.0796 0.0856 0.0783 0.0750 0.0818 0.1426 0.1258 0.0644 0.0649 0.0673 0.0697 0.0944 1.1491 1.9537 2.1162 2.8983 3.6716 3.8056 3.8615 3.9280 3.8867 3.8367 3.9613 3.8757 3.8603 4.1845 4.0423 3.9139 3.9326 3.9304 3.9534 3.8534 3.9305 1.0093 0.9999 1.0026 1.0157 1.0038 1.0683 0.9991 1.0009 1.0038 1.0047 1.0019 1.0029 1.0064 1.0061 1.0120 1.0162 1.0077 1.0049 0.9932 1.0085 1.0064 1.0078 1.0160 1.0125 1.0050 1.0088 1.1491 1.9537 2.1162 2.8983 3.6716 3.8056 3.8615 3.9280 3.8867 3.8367 3.9613 3.8757 3.8603 4.1845 4.0423 3.9139 3.9326 3.9304 3.9534 3.8534 3.9305 1.0093 0.9999 1.0026 1.0157 1.0038 1.0683 0.9991 1.0009 1.0038 1.0047 1.0019 1.0029 1.0064 1.0061 1.0120 1.0162 1.0077 1.0049 0.9932 1.0085 1.0064 1.0078 1.0160 1.0125 1.0050 1.0088 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0181 0.9798 0.9590 1.9631 0.8797 0.8814 1.1904 1.3721 1.3797 0.9121 1.4151 0.9421 1.3767 0.9776 0.9835 0.9926 0.9373 0.9993 1.0304 0.9279 1.0009 1.0002 0.9879 0.9678 1.4449 0.9624 1.4610 0.9582 0.9772 0.9734 0.9906 0.9925 0.9964 0.9997 0.9906 0.9997 0.9364 1.0061 0.9920 0.9828 0.9785 0.9431 1.0019 0.9964 0.9808 0.9940 0.9970 0 18 1 10 1 17 2 13 3 4 3 7 3 13 4 5 4 6 5 8 5 11 6 9 6 12 7 10 7 21 7 22 8 15 8 23 8 24 9 16 9 25 9 26 10 27 10 28 11 14 11 29 12 14 12 30 13 18 14 31 15 32 15 33 15 34 16 35 16 36 16 37 17 19 17 38 17 39 18 40 18 41 19 20 19 42 19 43 20 44 20 45 20 46 -0.029391056 -1329.000515135548 10.52777 -11.05171 -0.52393 10.09128 -9.45743 0.63386 -14.15053 13.58023 -0.57030 1.00076 2.54373