Orca 4.2.1 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 Cl Cl O O N N N 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 1 1 2 2 3 3 3 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 5 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39nClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:.988,-.4869,-2.2989;5.7589,-.4359,.0667;-.9368,-.6281,-.0624;-.5625,.5457,1.8109;-2.0305,1.8804,-.3685;-2.78,2.3313,.6411;-4.0752,1.7199,-1.0864;-.2132,.4362,.4589;-1.2035,-1.5187,1.0083;-1.378,-.5502,2.1721;-2.3814,-2.4179,.6856;-.6079,1.7344,-.2619;1.2925,.208,.3327;-3.6604,-1.7168,.2434;1.8983,-.2067,-.8529;2.1235,.4326,1.4258;-4.7966,-2.7044,.0191;3.2675,-.4074,-.9409;3.4931,.2432,1.3621;-2.8202,1.5103,-1.3864;4.0572,-.1829,.1729;-3.9963,2.2194,.1655;-.32,-2.1485,1.1899;-2.413,-.218,2.2943;-1.0329,-.9726,3.118;-2.5769,-3.0245,1.5767;-2.0734,-3.1261,-.0887;-.189,1.7568,-1.2669;-.2018,2.5819,.2889;-3.4789,-1.1609,-.676;-3.9712,-.976,.9838;1.6842,.7618,2.3563;-5.0422,-3.2491,.9325;-5.6992,-2.1931,-.3137;-4.5375,-3.4418,-.7427;3.7089,-.7367,-1.8706;4.112,.4232,2.2297;-2.4355,1.102,-2.3084;-4.8598,2.5187,.7388; 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 Number of auxiliary basis functions 1269 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 942 ENuc 2181.8756758751 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 7.540e-06 Time for diagonalization 0.348 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.179 sec Total time needed 0.529 sec 17 17 8 8 7 7 7 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 1 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39nClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:.988,-.4869,-2.2989;5.7589,-.4359,.0667;-.9368,-.6281,-.0624;-.5625,.5457,1.8109;-2.0305,1.8804,-.3685;-2.78,2.3313,.6411;-4.0752,1.7199,-1.0864;-.2132,.4362,.4589;-1.2035,-1.5187,1.0083;-1.378,-.5502,2.1721;-2.3814,-2.4179,.6856;-.6079,1.7344,-.2619;1.2925,.208,.3327;-3.6604,-1.7168,.2434;1.8983,-.2067,-.8529;2.1235,.4326,1.4258;-4.7966,-2.7044,.0191;3.2675,-.4074,-.9409;3.4931,.2432,1.3621;-2.8202,1.5103,-1.3864;4.0572,-.1829,.1729;-3.9963,2.2194,.1655;-.32,-2.1485,1.1899;-2.413,-.218,2.2943;-1.0329,-.9726,3.118;-2.5769,-3.0245,1.5767;-2.0734,-3.1261,-.0887;-.189,1.7568,-1.2669;-.2018,2.5819,.2889;-3.4789,-1.1609,-.676;-3.9712,-.976,.9838;1.6842,.7618,2.3563;-5.0422,-3.2491,.9325;-5.6992,-2.1931,-.3137;-4.5375,-3.4418,-.7427;3.7089,-.7367,-1.8706;4.112,.4232,2.2297;-2.4355,1.102,-2.3084;-4.8598,2.5187,.7388; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39nClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:.988,-.4869,-2.2989;5.7589,-.4359,.0667;-.9368,-.6281,-.0624;-.5625,.5457,1.8109;-2.0305,1.8804,-.3685;-2.78,2.3313,.6411;-4.0752,1.7199,-1.0864;-.2132,.4362,.4589;-1.2035,-1.5187,1.0083;-1.378,-.5502,2.1721;-2.3814,-2.4179,.6856;-.6079,1.7344,-.2619;1.2925,.208,.3327;-3.6604,-1.7168,.2434;1.8983,-.2067,-.8529;2.1235,.4326,1.4258;-4.7966,-2.7044,.0191;3.2675,-.4074,-.9409;3.4931,.2432,1.3621;-2.8202,1.5103,-1.3864;4.0572,-.1829,.1729;-3.9963,2.2194,.1655;-.32,-2.1485,1.1899;-2.413,-.218,2.2943;-1.0329,-.9726,3.118;-2.5769,-3.0245,1.5767;-2.0734,-3.1261,-.0887;-.189,1.7568,-1.2669;-.2018,2.5819,.2889;-3.4789,-1.1609,-.676;-3.9712,-.976,.9838;1.6842,.7618,2.3563;-5.0422,-3.2491,.9325;-5.6992,-2.1931,-.3137;-4.5375,-3.4418,-.7427;3.7089,-.7367,-1.8706;4.112,.4232,2.2297;-2.4355,1.102,-2.3084;-4.8598,2.5187,.7388; -1817.01762664 2181.87567588 -3998.89330251 -6829.01091052 2830.11760801 -3628.93890732 1811.92128068 2.00281268 89.000190511685 89.000190511685 178.000381023371 -128.816964332151 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6078 -2765.5920 -524.1254 -524.0001 -394.8718 -393.0097 -392.0931 -283.3174 -282.1057 -281.9843 -281.4756 -281.3603 -281.2486 -281.1954 -280.7366 -280.7090 -280.5914 -280.4840 -280.4483 -279.8072 -279.4686 -279.2388 -260.9103 -260.8915 -199.7491 -199.7293 -199.5160 -199.5008 -199.4948 -199.4861 -33.8691 -32.9172 -30.9707 -28.4717 -28.0324 -27.4436 -26.4263 -26.1424 -25.5764 -24.6193 -23.9545 -23.5184 -23.0962 -21.9873 -20.8502 -20.4123 -20.1797 -20.0106 -19.4477 -19.1598 -18.9256 -18.0718 -17.7295 -17.1465 -16.7726 -16.5957 -16.1295 -15.8614 -15.5346 -15.2459 -15.1834 -15.0511 -14.9719 -14.7277 -14.5336 -14.2876 -14.2316 -13.8270 -13.7538 -13.5495 -13.2136 -13.1024 -12.9692 -12.6207 -12.2868 -11.9378 -11.8791 -11.7241 -11.5879 -11.5354 -11.4982 -11.3027 -10.6258 -10.4045 -10.2622 -10.1263 -9.7717 -9.6534 -9.3387 0.8146 0.9170 2.2075 2.3687 2.9551 3.3189 3.3981 3.5294 3.6550 3.8449 4.1487 4.3021 4.3221 4.3840 4.6853 4.7210 4.8604 4.9236 4.9910 5.0783 5.3839 5.5126 5.5554 5.6929 5.7876 6.0120 6.1285 6.1749 6.5043 6.5850 6.7172 6.7447 6.9910 7.0949 7.1441 7.4415 7.5887 7.6755 7.8466 7.9868 8.1109 8.1868 8.3202 8.4507 8.5945 8.8200 8.8828 9.0697 9.1646 9.2661 9.3072 9.4461 9.5910 9.7156 9.9842 10.1561 10.2915 10.5503 10.6483 10.7687 10.8281 10.8789 11.0482 11.1073 11.2380 11.2786 11.4813 11.6110 11.7525 11.8082 11.9074 12.0083 12.1391 12.2794 12.4582 12.5597 12.6268 12.7422 12.7993 12.9279 12.9943 13.1394 13.1975 13.2960 13.3743 13.4689 13.6447 13.8879 13.9350 13.9670 14.0648 14.1407 14.2078 14.3333 14.5647 14.5760 14.7455 14.7622 14.8470 14.9891 15.0384 15.0986 15.1942 15.3975 15.5098 15.7128 15.7825 15.8983 16.2177 16.2829 16.4279 16.5554 16.8412 16.8998 17.0547 17.2514 17.4232 17.4311 17.5364 17.6045 17.7745 18.1119 18.2820 18.5192 18.5994 18.7377 18.7753 18.8681 19.0210 19.1420 19.2670 19.6850 19.8651 19.9904 20.0752 20.3827 20.5159 20.5953 21.1027 21.1679 21.3248 21.3408 21.4411 21.6466 21.7799 21.8502 22.0883 22.2162 22.2630 22.4729 22.6890 22.9458 23.0468 23.2378 23.3511 23.4958 23.5814 23.9437 24.0454 24.3482 24.3752 24.6387 24.7980 24.9834 25.2278 25.3616 25.7546 25.8033 26.0755 26.1559 26.3876 26.5005 26.9305 27.1277 27.2172 27.3435 27.6255 27.7676 27.9010 28.0057 28.2720 28.4910 28.6634 28.6684 28.8875 29.0731 29.3387 29.4917 29.6350 29.7648 29.9034 29.9792 30.1132 30.3676 30.5393 30.8537 30.8813 31.0122 31.1813 31.2715 31.4070 31.7595 31.8934 31.9519 32.0273 32.3954 32.6477 32.7425 32.8994 33.2157 33.2830 33.4461 33.6074 33.9936 34.1374 34.3349 34.4402 34.7162 34.8842 35.0709 35.2529 35.6239 35.7773 35.8989 35.9602 36.1997 36.3282 36.5620 36.7554 36.8507 37.0003 37.2085 37.4144 37.5881 37.6816 37.7643 38.0586 38.2013 38.3796 38.4865 38.9550 39.0372 39.3240 39.4641 39.6098 39.7964 39.9847 40.0436 40.0885 40.3063 40.5452 40.6931 40.9924 41.0590 41.2343 41.2909 41.5192 41.7778 41.8987 42.0412 42.2424 42.3751 42.4513 42.8220 42.8417 43.0138 43.1005 43.3403 43.4837 43.5738 43.5861 43.7493 44.0334 44.1814 44.3137 44.6302 44.7556 44.8899 45.0283 45.0910 45.2533 45.7520 45.8854 46.0055 46.0179 46.1508 46.4038 46.5699 46.6847 47.0094 47.1184 47.3555 47.6340 47.9850 48.2162 48.4176 48.6377 48.7618 49.1228 49.3346 49.3922 49.7258 49.8746 50.0743 50.2942 50.4134 50.4517 50.8834 51.1207 51.3641 51.5087 51.6990 51.9099 52.0430 52.1008 52.4929 52.6057 52.7301 52.9711 53.2238 53.3763 53.5208 53.9051 54.2396 54.5361 54.5951 54.9961 55.0539 55.7942 55.9009 56.0895 56.5131 56.6450 56.9029 57.2409 57.6015 57.6642 58.0451 58.1260 58.2688 58.4295 58.8170 58.8675 59.1450 59.2362 59.2875 59.4269 59.6808 59.7321 59.9860 60.3397 60.5469 60.8985 61.0877 61.1810 61.4515 61.5477 61.9236 61.9936 62.5087 62.6276 62.6946 62.8744 63.0505 63.3924 63.5770 63.9519 64.2606 64.4418 64.6703 64.8343 65.0710 65.1595 65.4964 65.5101 65.7306 66.0930 66.2908 66.3277 66.8817 67.2116 67.3545 67.5842 68.1505 68.2865 68.5028 68.8339 69.0954 69.2168 69.3943 69.6139 70.0119 70.4203 70.6700 71.0397 71.4642 71.8313 72.1402 72.6242 72.7896 73.2947 73.3442 73.5490 73.8633 74.0388 74.3552 74.5893 74.6169 75.0081 75.5236 75.6774 75.9004 76.1900 76.4280 76.7087 76.8113 77.1236 77.2365 77.6938 77.8774 78.1370 78.3853 78.4423 78.5742 78.7295 79.0245 79.2662 79.4539 79.5407 79.7693 80.0111 80.1091 80.3009 80.5519 80.6438 80.8428 80.9345 81.2083 81.3470 81.3943 81.5277 81.6946 82.0551 82.1256 82.2302 82.2676 82.5080 82.8269 82.9982 83.2301 83.4294 83.5100 83.5891 83.9214 84.0455 84.1568 84.1849 84.2827 84.6557 84.8335 85.1001 85.4945 85.6969 85.8332 85.9025 86.0426 86.3362 86.4294 86.6548 86.7273 87.0422 87.2098 87.3642 87.5007 87.5581 87.7472 87.9203 88.0889 88.2334 88.3692 88.6034 88.7377 88.8294 88.9052 89.1183 89.2695 89.4340 89.5338 89.7925 89.9786 90.1652 90.2930 90.3780 90.4600 90.6709 90.7398 90.8430 91.0671 91.1577 91.3674 91.5968 91.6858 91.9179 92.4486 92.5475 92.6675 92.9272 93.0912 93.2883 93.4192 93.7526 94.0822 94.1150 94.1737 94.3991 94.4584 94.7076 94.7929 95.0372 95.2523 95.4672 95.7799 95.8220 95.9619 96.1111 96.3356 96.5666 96.6580 97.0838 97.3970 97.7496 97.9644 98.1422 98.2493 98.4774 98.5613 98.7989 99.0244 99.3454 99.4222 99.5769 99.7343 100.1174 100.2893 100.4194 100.5710 100.8174 100.9402 101.1284 101.3647 101.6416 101.7647 101.9643 102.1440 102.2632 102.6502 102.8548 103.0308 103.1732 103.4408 103.5344 103.7222 103.8853 104.0485 104.2165 104.4806 104.5637 105.0808 105.2156 105.3913 105.5896 105.6805 105.8530 106.1650 106.6783 106.8302 106.9442 107.0106 107.0358 107.3166 107.4965 107.7220 108.0605 108.0953 108.2388 108.4271 108.6026 108.7426 108.9712 109.0929 109.1488 109.4897 109.7921 109.9457 110.0911 110.3366 110.4116 110.5784 110.8979 111.0150 111.1688 111.3047 111.6236 111.8568 112.0305 112.2358 112.4133 112.5565 112.6539 113.0458 113.4468 113.5721 113.6751 113.8671 114.1285 114.1557 114.3943 114.5649 114.8264 114.9722 115.2496 115.3414 115.5100 115.9082 116.0579 116.2187 116.4661 116.5058 116.6507 116.9053 117.0468 117.2722 117.7046 117.8140 117.8556 118.1045 118.3976 118.4826 118.9091 119.1740 119.4724 119.5207 119.8010 120.0676 120.1591 120.3914 120.5323 120.8340 120.9652 121.2588 121.6129 121.7541 121.9832 122.0908 122.2635 122.4975 122.7345 123.1154 123.5008 123.5932 123.9430 124.2073 124.9976 125.4823 125.7410 126.1209 126.2939 126.8679 127.2682 127.8893 128.2943 128.4161 128.7902 128.8682 128.9866 129.4510 129.8216 129.9572 130.3299 130.4885 130.7361 131.0081 131.3490 131.4807 131.7879 131.9701 132.1884 132.5125 132.6219 133.2136 133.4562 133.5378 133.6864 134.2060 134.2742 134.4307 134.4600 134.9475 135.1830 135.3006 135.4925 135.8500 136.1231 136.4752 136.5266 136.9685 137.2058 137.4371 137.8541 138.1519 138.3687 138.4323 138.7070 138.8800 139.1954 139.7489 139.9148 140.0265 140.3544 140.6138 141.5358 141.8962 141.9660 142.3091 142.4438 142.8854 143.0903 143.5453 143.8081 144.1829 144.5064 144.6488 144.8693 145.3758 145.8694 146.1159 146.3058 146.4562 146.5303 146.7875 147.3351 147.7564 147.8256 148.1141 148.5217 148.8309 149.0749 149.4368 149.4842 150.2985 150.7068 151.1478 151.4769 151.8135 152.1527 152.3697 152.9716 153.2849 153.3646 153.3914 153.7661 154.0940 154.1591 154.3878 154.7625 154.9127 155.0864 155.5936 155.7848 156.2765 156.4603 156.8675 157.0263 157.4274 157.6021 157.8639 158.2407 158.3255 158.5465 158.8791 159.2735 159.6328 159.9224 160.1085 160.4141 160.5193 161.7793 163.4301 164.4549 165.0823 165.8794 167.1925 167.6587 168.7824 169.9669 170.8080 171.7405 172.5106 174.7134 175.0891 175.9433 176.5375 178.8496 183.3554 187.9333 189.8066 190.8255 194.3228 195.6561 196.9342 198.5291 200.9632 203.8457 206.0083 209.0835 221.3043 222.7178 222.9075 223.1792 224.1242 224.4941 227.1231 227.9892 229.0706 230.3151 294.5848 295.4210 297.1759 299.6830 312.3200 313.1712 611.9154 622.2964 628.0109 631.4823 633.7309 634.4804 635.2131 639.0310 640.3829 641.2403 642.8138 643.5853 646.3279 649.6620 651.4750 713.3427 717.0688 879.1338 884.0071 902.1122 1215.7416 1217.9120 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 Cl Cl O O N N N 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 -0.062333 -0.064662 -0.352321 -0.348382 0.140197 -0.310312 -0.332358 0.564003 0.144743 -0.015832 -0.146217 -0.139159 -0.116307 -0.076413 -0.031866 -0.121386 -0.273848 -0.156754 -0.162621 0.020961 0.111389 0.052718 0.083367 0.085193 0.088685 0.060527 0.077580 0.131078 0.123178 0.081842 0.047625 0.141502 0.072684 0.095561 0.075659 0.114481 0.124970 0.142111 0.130720 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 Cl Cl O O N N N 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 17.0623 17.0647 8.3523 8.3484 6.8598 7.3103 7.3324 5.4360 5.8553 6.0158 6.1462 6.1392 6.1163 6.0764 6.0319 6.1214 6.2738 6.1568 6.1626 5.9790 5.8886 5.9473 0.9166 0.9148 0.9113 0.9395 0.9224 0.8689 0.8768 0.9182 0.9524 0.8585 0.9273 0.9044 0.9243 0.8855 0.8750 0.8579 0.8693 17.0000 17.0000 8.0000 8.0000 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 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 -0.0623 -0.0647 -0.3523 -0.3484 0.1402 -0.3103 -0.3324 0.5640 0.1447 -0.0158 -0.1462 -0.1392 -0.1163 -0.0764 -0.0319 -0.1214 -0.2738 -0.1568 -0.1626 0.0210 0.1114 0.0527 0.0834 0.0852 0.0887 0.0605 0.0776 0.1311 0.1232 0.0818 0.0476 0.1415 0.0727 0.0956 0.0757 0.1145 0.1250 0.1421 0.1307 1.2586 1.2408 2.0208 2.0185 3.3267 2.8672 3.0301 3.8586 3.9077 4.0049 3.9356 3.8314 3.6072 3.8773 4.0282 3.9533 3.9638 4.0834 4.0521 4.0780 3.9199 4.0337 0.9959 1.0022 0.9990 1.0105 1.0091 1.0162 1.0245 1.0137 1.0199 1.0295 1.0019 1.0051 1.0022 1.0275 1.0146 1.0064 1.0026 1.2586 1.2408 2.0208 2.0185 3.3267 2.8672 3.0301 3.8586 3.9077 4.0049 3.9356 3.8314 3.6072 3.8773 4.0282 3.9533 3.9638 4.0834 4.0521 4.0780 3.9199 4.0337 0.9959 1.0022 0.9990 1.0105 1.0091 1.0162 1.0245 1.0137 1.0199 1.0295 1.0019 1.0051 1.0022 1.0275 1.0146 1.0064 1.0026 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.1039 1.0210 0.9995 0.9335 1.0009 0.9611 1.0462 0.8850 1.3076 0.1122 1.6116 1.5987 1.3631 0.8592 0.8836 0.9625 0.9576 0.9806 0.9970 0.9810 0.9507 0.9925 0.9869 1.0189 0.9820 1.3105 1.3351 0.9427 0.9920 0.9946 1.4514 1.4680 0.9472 0.9966 1.0012 0.9947 1.3945 0.9585 1.4015 0.9726 0.9692 0.9795 0 14 1 20 2 7 2 8 3 7 3 9 4 5 4 11 4 19 5 19 5 21 6 19 6 21 7 11 7 12 8 9 8 10 8 22 9 23 9 24 10 13 10 25 10 26 11 27 11 28 12 14 12 15 13 16 13 29 13 30 14 17 15 18 15 31 16 32 16 33 16 34 17 20 17 35 18 20 18 36 19 37 21 38 -0.022961771 -1817.040588408354 -36.71888 37.36405 0.64518 -10.15329 9.48333 -0.66997 10.88877 -10.37241 0.51636 1.06383 2.70404