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:-2.7402,-2.1761,1.4922;2.4031,.6534,-.8196;.6391,-2.7493,1.2708;.0187,-.9072,.1181;-.7616,.2815,.0177;-1.8525,.3016,-.8602;-.4179,1.4112,.7733;.9578,-1.2258,-.9487;-2.254,-.8822,-1.701;.7425,1.4457,1.7369;2.3752,-.7435,-.718;-2.5953,1.4715,-.9702;-1.189,2.5594,.6288;-.0876,-1.7865,1.1516;-2.2684,2.5953,-.2349;-2.0219,-.6536,-3.1934;.3412,1.7884,3.1704;3.6347,1.2421,-.4905;-1.205,-1.5463,2.1541;4.745,.9793,-1.5007;4.3656,1.3663,-2.9221;.9771,-2.3073,-1.0848;.5829,-.7854,-1.8729;-3.3144,-1.0821,-1.5305;-1.7341,-1.7834,-1.3796;1.2825,.5009,1.7322;1.4573,2.1925,1.3835;2.7367,-1.0858,.2619;3.0151,-1.2186,-1.4758;-3.4499,1.4947,-1.6361;-.9328,3.445,1.1976;-2.8557,3.4989,-.3321;-2.3249,-1.5283,-3.7693;-.972,-.4581,-3.4131;-2.5916,.1989,-3.5634;-.3549,1.0586,3.5854;-.1375,2.7648,3.2398;1.2179,1.8079,3.818;3.444,2.3173,-.4368;3.9631,.922,.51;-1.366,-.5004,2.3981;-.9798,-2.1054,3.0583;5.6198,1.551,-1.1784;5.0532,-.0696,-1.4681;4.08,2.4178,-2.9831;3.5223,.7807,-3.2868;5.1979,1.21,-3.608; 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 1987.6856329111 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 2.699e-06 Time for diagonalization 0.379 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.178 sec Total time needed 0.563 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:-2.7402,-2.1761,1.4922;2.4031,.6534,-.8196;.6391,-2.7493,1.2708;.0187,-.9072,.1181;-.7616,.2815,.0177;-1.8525,.3016,-.8602;-.4179,1.4112,.7733;.9578,-1.2258,-.9487;-2.254,-.8822,-1.701;.7425,1.4457,1.7369;2.3752,-.7435,-.718;-2.5953,1.4715,-.9702;-1.189,2.5594,.6288;-.0876,-1.7865,1.1516;-2.2684,2.5953,-.2349;-2.0219,-.6536,-3.1934;.3412,1.7884,3.1704;3.6347,1.2421,-.4905;-1.205,-1.5463,2.1541;4.745,.9793,-1.5007;4.3656,1.3664,-2.9221;.9771,-2.3073,-1.0848;.5829,-.7854,-1.8729;-3.3144,-1.0821,-1.5305;-1.7341,-1.7834,-1.3796;1.2825,.5009,1.7322;1.4573,2.1925,1.3835;2.7367,-1.0858,.2619;3.0151,-1.2186,-1.4758;-3.4499,1.4947,-1.6361;-.9328,3.445,1.1976;-2.8557,3.4989,-.3321;-2.3249,-1.5283,-3.7693;-.972,-.4581,-3.4131;-2.5916,.1989,-3.5634;-.3549,1.0586,3.5854;-.1375,2.7648,3.2398;1.2179,1.8079,3.818;3.444,2.3173,-.4368;3.9631,.922,.51;-1.366,-.5004,2.3981;-.9798,-2.1054,3.0583;5.6198,1.551,-1.1784;5.0532,-.0696,-1.4681;4.08,2.4178,-2.9831;3.5223,.7807,-3.2868;5.1979,1.21,-3.608; 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:-2.7402,-2.1761,1.4922;2.4031,.6534,-.8196;.6391,-2.7493,1.2708;.0187,-.9072,.1181;-.7616,.2815,.0177;-1.8525,.3016,-.8602;-.4179,1.4112,.7733;.9578,-1.2258,-.9487;-2.254,-.8822,-1.701;.7425,1.4457,1.7369;2.3752,-.7435,-.718;-2.5953,1.4715,-.9702;-1.189,2.5594,.6288;-.0876,-1.7865,1.1516;-2.2684,2.5953,-.2349;-2.0219,-.6536,-3.1934;.3412,1.7884,3.1704;3.6347,1.2421,-.4905;-1.205,-1.5463,2.1541;4.745,.9793,-1.5007;4.3656,1.3663,-2.9221;.9771,-2.3073,-1.0848;.5829,-.7854,-1.8729;-3.3144,-1.0821,-1.5305;-1.7341,-1.7834,-1.3796;1.2825,.5009,1.7322;1.4573,2.1925,1.3835;2.7367,-1.0858,.2619;3.0151,-1.2186,-1.4758;-3.4499,1.4947,-1.6361;-.9328,3.445,1.1976;-2.8557,3.4989,-.3321;-2.3249,-1.5283,-3.7693;-.972,-.4581,-3.4131;-2.5916,.1989,-3.5634;-.3549,1.0586,3.5854;-.1375,2.7648,3.2398;1.2179,1.8079,3.818;3.444,2.3173,-.4368;3.9631,.922,.51;-1.366,-.5004,2.3981;-.9798,-2.1054,3.0583;5.6198,1.551,-1.1784;5.0532,-.0696,-1.4681;4.08,2.4178,-2.9831;3.5223,.7807,-3.2868;5.1979,1.21,-3.608; -1328.97149122 1987.68563291 -3316.65712413 -5766.62496384 2449.96783971 -2653.27663046 1324.30513924 2.00352362 83.999910109364 83.999910109364 167.999820218729 -107.426527668727 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 -2764.9501 -523.5123 -522.4631 -393.4216 -282.6068 -281.3853 -280.9638 -280.9199 -280.8122 -280.6449 -280.1108 -280.0666 -279.7942 -279.7747 -279.6789 -279.6695 -279.6639 -279.6331 -279.5298 -279.4232 -279.3099 -260.2129 -199.0579 -198.8073 -198.8017 -31.8369 -31.6501 -29.1665 -26.7381 -26.5768 -25.2116 -24.7953 -24.3443 -23.9277 -23.1622 -22.7761 -22.3363 -21.4993 -20.6852 -20.5044 -20.3573 -19.6799 -18.8967 -18.3994 -17.9596 -17.2905 -16.7583 -16.5637 -16.1402 -15.9058 -15.7347 -15.6015 -15.1301 -14.9350 -14.8610 -14.7163 -14.6350 -14.3941 -14.3128 -14.2625 -13.7407 -13.5592 -13.4575 -13.3391 -13.1866 -12.9787 -12.9144 -12.7243 -12.5638 -12.3035 -12.2939 -12.2065 -11.9279 -11.7996 -11.6529 -11.5226 -11.1809 -11.1166 -10.7510 -9.9586 -9.7936 -9.4409 -8.9413 -8.9103 1.4956 1.5779 1.8139 2.8164 3.2010 3.2762 3.4753 3.7620 3.8474 3.9460 4.2289 4.2875 4.3852 4.5313 4.7606 4.7948 4.9294 5.0591 5.0947 5.1963 5.3988 5.4384 5.4762 5.5419 5.6762 5.8536 6.0354 6.0900 6.2125 6.3114 6.4750 6.6505 6.7248 6.8258 7.0304 7.0934 7.1777 7.3111 7.4802 7.6194 7.7018 7.8443 8.1106 8.1563 8.3329 8.3652 8.4097 8.5186 8.6498 8.7725 8.8823 8.9291 8.9763 9.3147 9.3787 9.5069 9.6879 9.8717 9.8851 10.2841 10.3000 10.4223 10.6095 10.7774 10.9490 11.0303 11.1155 11.2170 11.3545 11.5485 11.7067 11.7972 11.8432 12.0361 12.2410 12.2979 12.3574 12.5795 12.7198 12.8179 12.9866 13.0499 13.1706 13.2891 13.2980 13.3569 13.3974 13.5089 13.5564 13.6552 13.8113 13.8810 13.9138 13.9936 14.1174 14.1704 14.2141 14.2509 14.3397 14.4511 14.5844 14.5962 14.7465 14.8171 14.9368 15.0542 15.1262 15.1511 15.2737 15.3616 15.4501 15.4926 15.6239 15.7527 15.9605 16.1209 16.2333 16.3091 16.3956 16.5116 16.5803 16.7530 16.7936 16.9427 17.0278 17.2075 17.3629 17.5754 17.7264 17.8506 18.0604 18.0698 18.2564 18.5553 18.6312 18.7812 18.8994 19.0609 19.2075 19.5032 19.8312 19.8683 20.1149 20.3954 20.4925 20.6496 20.7942 20.9341 21.0646 21.1725 21.4361 21.7376 21.7748 22.0303 22.1961 22.4139 22.5392 22.7300 22.9580 23.1734 23.2884 23.3694 23.5009 23.8334 23.9816 24.2263 24.2747 24.3827 24.6103 24.7479 24.8510 24.9986 25.2853 25.3210 25.5084 25.6296 25.7059 25.9233 25.9765 26.2846 26.3873 26.5617 26.7871 26.8982 27.0923 27.3063 27.4602 27.6037 27.7273 27.8053 28.0979 28.1434 28.1931 28.3865 28.5814 28.7334 28.8937 29.1665 29.2741 29.2802 29.4877 29.5844 29.7322 29.9936 30.0548 30.2311 30.3474 30.4788 30.5695 30.6670 30.8969 30.9376 31.1689 31.2323 31.4943 31.5108 31.6064 31.7478 32.0532 32.1994 32.3097 32.4338 32.5114 32.7875 32.8739 33.0844 33.1555 33.2408 33.6383 33.7264 33.8844 34.1522 34.2524 34.4034 34.5676 34.7067 34.8387 34.8678 34.9787 35.2341 35.3305 35.4501 35.5355 35.6924 35.8495 35.9278 36.2129 36.3513 36.4144 36.5608 36.7162 36.8298 37.0942 37.1318 37.5089 37.5727 37.8303 37.9779 38.0182 38.2451 38.3722 38.4269 38.6373 38.9728 39.2079 39.2977 39.3834 39.5431 39.7939 40.0492 40.1542 40.2707 40.3503 40.4330 40.6391 40.6771 41.0371 41.0969 41.2786 41.3356 41.3679 41.5984 41.6488 41.9328 42.0494 42.1379 42.4073 42.5134 42.6523 42.7519 42.8631 43.0006 43.1652 43.1889 43.4861 43.5105 43.5735 43.7714 43.8763 43.9895 44.1222 44.1645 44.2338 44.6353 44.7579 44.7760 45.0504 45.2127 45.3208 45.4738 45.5578 45.9054 46.0374 46.1334 46.1939 46.4427 46.7270 46.9400 47.1124 47.2564 47.4671 47.4836 47.8182 48.0787 48.1381 48.3339 48.6370 48.7633 48.8001 49.1659 49.3073 49.4466 49.5173 49.7193 50.0238 50.0342 50.4330 50.6816 50.7353 50.9112 51.5230 51.6012 52.1690 52.5462 52.7855 53.0884 53.3457 53.5306 53.7826 54.0556 54.2301 54.4948 54.6813 54.8818 55.2333 55.7952 56.2522 56.5485 56.6557 56.7543 56.7989 57.4810 57.6457 57.9325 57.9813 58.1177 58.4500 58.5960 58.7857 58.8786 59.2424 59.4388 59.5464 59.6169 59.8302 59.9534 60.1308 60.3305 60.8665 61.0020 61.1309 61.3277 61.9218 62.0314 62.3957 62.6702 62.8119 63.1070 63.3189 63.4159 63.9338 64.0369 64.1970 64.3860 64.6479 64.7791 65.1332 65.2853 65.9093 66.0293 66.1388 66.6294 66.9256 66.9857 67.0818 67.2334 67.7948 68.0178 68.1715 68.5327 68.9508 69.2553 69.3847 69.5924 70.3163 70.3575 70.5497 70.7108 70.9331 71.2035 71.3705 71.6189 71.9071 72.1287 72.2984 72.5528 72.7686 72.8641 73.0017 73.2366 73.5208 73.5932 73.6916 74.0902 74.2967 74.6426 74.8870 74.9252 75.1053 75.2821 75.7094 75.7734 75.9453 76.2000 76.3820 76.6636 76.8064 76.9504 77.0266 77.1461 77.4286 77.5934 77.9347 78.2315 78.6068 78.7139 78.9476 78.9621 79.0665 79.1392 79.3901 79.4546 79.7163 79.7463 80.0090 80.0426 80.2853 80.6682 80.8256 80.9083 80.9936 81.2437 81.5638 81.6356 81.8363 81.9196 82.0188 82.0945 82.3491 82.4836 82.6800 82.8886 83.2421 83.3359 83.4092 83.5126 83.6710 84.1237 84.1574 84.3480 84.5992 84.6527 84.8495 85.0236 85.1808 85.4368 85.7182 85.7354 85.9274 86.0437 86.0998 86.2761 86.3453 86.4098 86.5580 86.8241 86.9067 87.0004 87.1473 87.2305 87.3709 87.5323 87.7874 87.9031 88.0114 88.1198 88.2524 88.3940 88.5187 88.6479 88.7683 88.8711 88.9765 89.1629 89.2763 89.3574 89.4198 89.5172 89.7743 89.9008 89.9895 90.0920 90.3003 90.4498 90.5443 90.7253 90.9870 91.0340 91.1720 91.3589 91.4306 91.7628 92.0216 92.2448 92.3087 92.4260 92.6232 92.8513 92.9863 93.1381 93.2173 93.3573 93.5470 93.6629 93.8155 94.0984 94.1912 94.3504 94.3936 94.6593 94.8568 95.0418 95.1372 95.3296 95.4072 95.6044 95.7009 95.8977 96.1740 96.3048 96.3526 96.8289 96.8853 97.1231 97.1873 97.2669 97.7041 97.7558 98.0693 98.2472 98.3523 98.5189 98.6566 98.7414 99.0324 99.1086 99.4146 99.5340 99.6042 99.8224 100.0347 100.2318 100.4878 100.6301 100.6974 100.7741 100.9799 101.0860 101.3411 101.4661 101.5037 101.5514 101.8069 101.8938 102.2877 102.3432 102.6385 102.7651 102.9460 103.0478 103.2000 103.3632 103.5453 103.6042 103.7753 104.0461 104.1221 104.2642 104.3836 104.7264 104.9508 105.1216 105.2224 105.3878 105.6061 105.7235 105.7559 106.0392 106.1035 106.2949 106.4108 106.6292 106.9047 106.9976 107.2705 107.3532 107.4785 107.6451 107.7489 107.9403 108.2636 108.2940 108.5274 108.8714 108.9318 108.9759 109.2460 109.3074 109.5236 109.7083 110.0467 110.1414 110.2549 110.5439 110.7802 110.8331 111.2233 111.3013 111.3649 111.5458 111.7927 111.9786 112.1254 112.3377 112.3948 112.5576 112.8120 112.8695 112.9515 113.2150 113.3166 113.3415 113.6118 113.8681 113.9261 114.1168 114.1888 114.4471 114.5654 114.5955 114.6878 114.7901 114.9330 115.0924 115.2594 115.2919 115.4792 115.6536 116.0214 116.1327 116.1525 116.3576 116.5895 116.7800 116.9613 117.2138 117.2823 117.5066 117.6052 117.6638 117.7037 117.9144 118.0543 118.2359 118.2905 118.4426 118.7162 118.8131 118.9215 119.0258 119.2889 119.4900 119.6231 119.6914 120.0296 120.1965 120.3898 120.5889 120.6709 120.8867 120.9086 121.1790 121.3231 121.5930 121.8995 122.0338 122.1485 122.2488 122.6283 122.7899 123.0392 123.4128 123.7083 123.8883 124.1235 124.3836 124.6124 124.9383 125.1936 125.3176 125.3718 125.7144 125.8600 126.2034 126.6132 126.8324 127.0231 127.2218 127.5627 127.6046 127.9083 128.2792 128.5961 128.8320 129.1265 129.4734 129.6087 130.0212 130.2114 130.4205 130.5408 130.7012 130.9066 131.0506 131.2499 131.6463 131.7397 131.9695 132.3783 132.4927 132.7144 132.9426 133.0403 133.3149 133.4936 134.1392 134.2537 134.3667 134.7086 134.9530 135.0769 135.3238 135.4091 135.6351 135.8138 136.0859 136.1832 136.2949 136.4079 136.6438 136.7582 137.1401 137.3575 137.4619 137.7759 137.9977 138.5598 138.8204 139.1526 139.3225 139.6253 139.8796 140.2353 140.6264 140.7596 141.2125 141.5400 141.7328 142.0402 142.1886 142.7983 143.0906 143.2816 144.1194 144.3182 144.5029 144.7388 144.9029 145.6289 145.8039 146.1388 146.2323 146.4448 146.6561 146.7303 147.0688 147.5812 147.8973 147.9824 148.1840 148.4850 148.7415 148.9287 148.9472 149.2001 149.2533 149.3920 149.5474 149.7163 149.9574 150.0286 150.1085 150.1814 150.5436 150.9197 151.1811 151.2672 151.4216 151.8034 151.9097 152.0653 152.4689 152.5230 152.7237 153.0671 153.1382 153.2653 153.6260 153.9963 154.2382 154.4411 154.6702 154.9390 155.3334 155.6192 155.9886 156.0459 156.4409 156.8599 157.2610 157.4439 157.6606 158.0555 158.2169 158.3262 158.4080 158.4909 158.7192 159.3442 159.3961 159.5457 159.8359 160.1911 160.4249 160.7675 161.7738 162.2408 163.3577 165.1931 165.4575 167.0421 167.2867 168.1328 169.4015 169.6645 171.7200 172.4716 175.3358 176.2852 178.3669 178.7530 178.9160 180.9977 183.0520 188.0687 189.5586 189.8588 191.6188 195.5180 196.8263 198.2820 204.1660 207.2697 223.6525 224.4444 226.3446 226.4450 228.7303 296.7418 298.4757 311.6701 622.3463 630.8956 633.4440 634.1373 636.2217 637.0243 638.8896 639.7474 641.2236 642.5237 643.3311 644.0569 645.4720 646.2346 646.4709 646.6328 657.7039 701.6719 907.3609 1199.7007 1211.6409 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 -0.129855 -0.313980 -0.384884 -0.004907 0.141512 -0.119307 -0.132603 -0.031916 -0.217008 -0.231294 -0.040786 -0.041400 -0.039089 0.253446 -0.178852 -0.230549 -0.222102 0.001625 -0.081797 -0.128866 -0.233019 0.106562 0.100900 0.094665 0.081317 0.082805 0.093018 0.098715 0.082440 0.111483 0.113588 0.122887 0.089342 0.077503 0.076216 0.070254 0.078129 0.090482 0.083209 0.078609 0.118114 0.146093 0.068592 0.062727 0.071931 0.079972 0.086079 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 17.1299 8.3140 8.3849 7.0049 5.8585 6.1193 6.1326 6.0319 6.2170 6.2313 6.0408 6.0414 6.0391 5.7466 6.1789 6.2305 6.2221 5.9984 6.0818 6.1289 6.2330 0.8934 0.8991 0.9053 0.9187 0.9172 0.9070 0.9013 0.9176 0.8885 0.8864 0.8771 0.9107 0.9225 0.9238 0.9297 0.9219 0.9095 0.9168 0.9214 0.8819 0.8539 0.9314 0.9373 0.9281 0.9200 0.9139 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 -0.1299 -0.3140 -0.3849 -0.0049 0.1415 -0.1193 -0.1326 -0.0319 -0.2170 -0.2313 -0.0408 -0.0414 -0.0391 0.2534 -0.1789 -0.2305 -0.2221 0.0016 -0.0818 -0.1289 -0.2330 0.1066 0.1009 0.0947 0.0813 0.0828 0.0930 0.0987 0.0824 0.1115 0.1136 0.1229 0.0893 0.0775 0.0762 0.0703 0.0781 0.0905 0.0832 0.0786 0.1181 0.1461 0.0686 0.0627 0.0719 0.0800 0.0861 1.1476 1.9487 2.1219 2.9570 3.7467 3.7824 3.7593 3.8814 3.9189 3.9448 3.9506 3.8627 3.8486 4.1425 4.0686 3.9283 3.9163 3.9155 3.9800 3.9194 3.9336 1.0218 1.0127 1.0012 1.0192 1.0057 1.0001 1.0037 0.9944 1.0052 1.0032 1.0030 1.0068 1.0060 1.0074 1.0112 1.0078 1.0076 0.9911 0.9994 1.0219 1.0055 1.0147 1.0038 1.0052 1.0089 1.0064 1.1476 1.9487 2.1219 2.9570 3.7467 3.7824 3.7593 3.8814 3.9189 3.9448 3.9506 3.8627 3.8486 4.1425 4.0686 3.9283 3.9163 3.9155 3.9800 3.9194 3.9336 1.0218 1.0127 1.0012 1.0192 1.0057 1.0001 1.0037 0.9944 1.0052 1.0032 1.0030 1.0068 1.0060 1.0074 1.0112 1.0078 1.0076 0.9911 0.9994 1.0219 1.0055 1.0147 1.0038 1.0052 1.0089 1.0064 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0121 0.9636 0.9539 1.9747 0.9196 0.8706 1.1907 1.3745 1.3621 0.1062 0.9004 1.3946 0.8833 1.3916 0.9678 0.9843 0.9887 0.9478 0.9945 1.0408 0.9445 1.0390 0.9995 0.9807 0.9771 1.4584 0.9591 1.4559 0.9585 0.9599 0.9732 0.9988 0.9855 0.9970 0.9882 0.9994 0.9987 0.9617 0.9785 0.9987 0.9994 0.9838 0.9506 0.9987 1.0056 0.9895 0.9865 0.9974 0 18 1 10 1 17 2 13 3 4 3 7 3 13 4 5 4 6 5 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 -0.027633976 -1328.999125194403 23.31400 -22.83052 0.48348 15.79902 -14.56237 1.23664 -13.31409 12.98112 -0.33297 1.36891 3.47949