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 Cl O N N C 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 H H H H H H H 1 2 3 3 4 4 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 5 307.6690999999998 AuxInfo=1/0/N:23,21,22,8,9,19,20,6,7,13,14,16,17,10,12,18,15,5,11,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.3,23.1/rA:44nClO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s3;s2s3s4;s10;s12;s12;s4;s13;s14;s1s16s17;s15;s15;s19;s20;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:1.6771,4.9798,1.405;-.7056,-2.8822,.3511;-1.4804,-.8141,-.1996;.775,-1.3006,-.3598;-2.8411,-1.22,.1216;-3.6436,-1.7614,-1.0703;-3.717,-.0948,.7333;-5.091,-1.5351,-.6548;-5.0521,-.142,-.0252;-1.2973,.3469,-1.0386;-.4818,-1.7568,-.0429;-.5384,1.4917,-.4007;.0739,2.444,-1.2103;-.4424,1.6339,.9785;1.9788,-2.0107,-.3511;.7516,3.5216,-.6654;.235,2.7056,1.5392;.827,3.6464,.7131;2.0916,-3.388,-.1634;3.1388,-1.2637,-.5713;3.345,-3.9814,-.2016;4.3804,-1.8708,-.6054;4.4947,-3.2402,-.4205;-2.7509,-2.0209,.852;-3.3959,-2.801,-1.2837;-3.428,-1.1841,-1.976;-3.2519,.8901,.669;-3.8653,-.2848,1.7971;-5.3899,-2.2794,.0883;-5.7948,-1.6092,-1.4843;-5.0632,.6123,-.8165;-5.9092,.0639,.6159;-2.2866,.7117,-1.3245;-.8119,.0758,-1.983;.8969,-.3065,-.4646;.0248,2.3457,-2.2889;-.8903,.8925,1.6273;1.2231,4.254,-1.3058;.3072,2.8039,2.6134;1.2184,-3.9914,.0178;3.0681,-.1909,-.717;3.4149,-5.0512,-.0529;5.2613,-1.266,-.7763;5.4635,-3.7201,-.4452; 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 1360 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 174 Dim 1018 ENuc 1994.3802864021 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.977e-06 Time for diagonalization 0.369 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 0.553 sec 17 8 7 7 6 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 1 1 1 1 1 1 1 307.6690999999998 AuxInfo=1/0/N:23,21,22,8,9,19,20,6,7,13,14,16,17,10,12,18,15,5,11,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.3,23.1/rA:44nClO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s3;s2s3s4;s10;s12;s12;s4;s13;s14;s1s16s17;s15;s15;s19;s20;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:1.6771,4.9798,1.405;-.7056,-2.8822,.3511;-1.4804,-.8141,-.1996;.775,-1.3006,-.3598;-2.8411,-1.22,.1216;-3.6436,-1.7614,-1.0703;-3.717,-.0948,.7333;-5.091,-1.5351,-.6548;-5.0521,-.142,-.0252;-1.2973,.3469,-1.0386;-.4818,-1.7568,-.0429;-.5384,1.4917,-.4007;.0739,2.444,-1.2103;-.4424,1.6339,.9785;1.9788,-2.0107,-.3511;.7516,3.5216,-.6654;.235,2.7056,1.5392;.827,3.6464,.7131;2.0916,-3.388,-.1634;3.1388,-1.2637,-.5713;3.345,-3.9814,-.2016;4.3804,-1.8708,-.6054;4.4947,-3.2402,-.4205;-2.7509,-2.0209,.852;-3.3959,-2.801,-1.2837;-3.428,-1.1841,-1.976;-3.2519,.8901,.669;-3.8653,-.2848,1.7971;-5.3899,-2.2794,.0883;-5.7948,-1.6092,-1.4843;-5.0632,.6123,-.8165;-5.9092,.0639,.6159;-2.2866,.7117,-1.3245;-.8119,.0758,-1.983;.8969,-.3065,-.4646;.0248,2.3457,-2.2889;-.8903,.8925,1.6273;1.2231,4.254,-1.3058;.3072,2.8039,2.6134;1.2184,-3.9913,.0178;3.0681,-.1909,-.717;3.4149,-5.0512,-.0529;5.2613,-1.266,-.7763;5.4635,-3.7201,-.4452; 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 4 307.6690999999998 AuxInfo=1/0/N:23,21,22,8,9,19,20,6,7,13,14,16,17,10,12,18,15,5,11,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.3,23.1/rA:44nClO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s3;s2s3s4;s10;s12;s12;s4;s13;s14;s1s16s17;s15;s15;s19;s20;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:1.6771,4.9798,1.405;-.7056,-2.8822,.3511;-1.4804,-.8141,-.1996;.775,-1.3006,-.3598;-2.8411,-1.22,.1216;-3.6436,-1.7614,-1.0703;-3.717,-.0948,.7333;-5.091,-1.5351,-.6548;-5.0521,-.142,-.0252;-1.2973,.3469,-1.0386;-.4818,-1.7568,-.0429;-.5384,1.4917,-.4007;.0739,2.444,-1.2103;-.4424,1.6339,.9785;1.9788,-2.0107,-.3511;.7516,3.5216,-.6654;.235,2.7056,1.5392;.827,3.6464,.7131;2.0916,-3.388,-.1634;3.1388,-1.2637,-.5713;3.345,-3.9814,-.2016;4.3804,-1.8708,-.6054;4.4947,-3.2402,-.4205;-2.7509,-2.0209,.852;-3.3959,-2.801,-1.2837;-3.428,-1.1841,-1.976;-3.2519,.8901,.669;-3.8653,-.2848,1.7971;-5.3899,-2.2794,.0883;-5.7948,-1.6092,-1.4843;-5.0632,.6123,-.8165;-5.9092,.0639,.6159;-2.2866,.7117,-1.3245;-.8119,.0758,-1.983;.8969,-.3065,-.4646;.0248,2.3457,-2.2889;-.8903,.8925,1.6273;1.2231,4.254,-1.3058;.3072,2.8039,2.6134;1.2184,-3.9914,.0178;3.0681,-.1909,-.717;3.4149,-5.0512,-.0529;5.2613,-1.266,-.7763;5.4635,-3.7201,-.4452; -1381.71337346 1994.38028640 -3376.09365986 -5847.92430357 2471.83064371 -2758.61443701 1376.90106355 2.00349503 87.000036929265 87.000036929265 174.000073858530 -112.749613444467 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4104 -522.1310 -393.3376 -393.2174 -283.1066 -281.7898 -281.2411 -280.9724 -280.6234 -280.5993 -280.4551 -280.4346 -280.4124 -280.3448 -279.6679 -279.6590 -279.6320 -279.6313 -279.5725 -279.5595 -279.5013 -279.4135 -279.3642 -260.6826 -199.5185 -199.2819 -199.2738 -31.9724 -29.2101 -28.7076 -27.9830 -26.5751 -26.3382 -25.9876 -24.3276 -24.2572 -23.5310 -23.4152 -22.7206 -22.5474 -22.0041 -20.4314 -20.2883 -19.7702 -19.5053 -18.8310 -18.6896 -18.0410 -18.0006 -17.2781 -17.1337 -16.6319 -16.1400 -15.9941 -15.8607 -15.6632 -15.3508 -15.0863 -14.8146 -14.6775 -14.5480 -14.4740 -14.3748 -14.2003 -14.0442 -13.8239 -13.6993 -13.2129 -12.7778 -12.7532 -12.6484 -12.3478 -12.2496 -12.0481 -11.9995 -11.8761 -11.8031 -11.5627 -11.4088 -11.3562 -11.0146 -10.0334 -9.8871 -9.3961 -9.2032 -9.0449 -8.1256 0.9544 1.0405 1.8501 1.9005 2.6139 2.8469 3.1605 3.3071 3.6578 3.8109 3.9991 4.0494 4.1273 4.2891 4.5330 4.6305 4.7927 4.8147 4.9195 5.0370 5.1823 5.2731 5.4213 5.7058 5.7655 5.7775 5.8047 6.1034 6.3363 6.3608 6.4519 6.6114 6.7034 6.7542 7.0603 7.1132 7.2458 7.4473 7.6602 7.7524 7.8238 7.9113 8.0415 8.1939 8.2218 8.3481 8.4444 8.4848 8.6068 8.6866 8.7363 8.8336 9.0969 9.1799 9.2732 9.2954 9.5098 9.6316 9.7481 9.8433 9.9809 10.0867 10.1574 10.2518 10.3977 10.6672 10.7921 10.8900 11.0380 11.1948 11.2468 11.3678 11.5002 11.6300 11.7853 11.9616 12.0857 12.1615 12.2087 12.2478 12.3517 12.4793 12.5505 12.6892 12.7136 12.8045 12.9279 13.1726 13.2525 13.3368 13.4092 13.5801 13.6304 13.6577 13.6805 13.7785 13.8728 13.9362 13.9997 14.1151 14.1811 14.1998 14.2362 14.3074 14.4344 14.5324 14.6322 14.8885 14.9543 14.9802 15.0823 15.1598 15.2967 15.3952 15.4931 15.7490 15.8252 15.9178 16.0082 16.1541 16.2050 16.4445 16.5269 16.5922 16.8293 16.9490 17.0436 17.1455 17.5005 17.5838 17.6962 17.8439 18.1977 18.3130 18.5040 18.7401 18.8003 19.0487 19.1351 19.2607 19.4271 19.6385 19.7014 19.9315 20.0503 20.1480 20.2888 20.3573 20.5828 20.7229 20.8654 20.9732 21.0577 21.0932 21.4567 21.5493 21.6016 21.7404 21.8712 22.0060 22.0750 22.2779 22.3804 22.5181 22.7373 22.9390 23.0228 23.1711 23.4245 23.5776 23.7604 24.0181 24.2113 24.4878 24.6078 24.6853 24.8398 24.9342 25.0509 25.2195 25.4287 25.4905 25.6406 25.7788 25.8038 25.9318 26.2223 26.5648 26.6575 26.7588 27.0821 27.1221 27.2677 27.3738 27.5430 27.6420 27.8708 28.0197 28.2753 28.4483 28.5660 28.7055 28.8089 29.0004 29.1959 29.3204 29.3617 29.5619 29.6965 29.8655 29.9487 30.3084 30.5594 30.6182 30.7068 30.8206 31.0286 31.1578 31.2511 31.3631 31.4731 31.6331 31.7529 31.9211 32.1133 32.2499 32.4396 32.5095 32.6062 32.8699 32.9434 33.1076 33.2461 33.4165 33.5464 33.9041 33.9625 34.2200 34.3840 34.7009 34.7046 35.0807 35.1077 35.1986 35.2776 35.4555 35.5558 35.7328 36.0069 36.1895 36.2956 36.4049 36.6201 36.8214 36.8848 37.0125 37.1402 37.1992 37.3797 37.5739 37.7529 37.9246 38.1020 38.2665 38.3827 38.4599 38.6433 38.7478 38.8210 38.9324 39.1545 39.3837 39.4295 39.5461 39.7391 39.8167 39.9481 40.0837 40.1970 40.3335 40.4605 40.8368 40.8537 40.9971 41.3220 41.3897 41.7115 41.8685 42.0077 42.1306 42.2396 42.3372 42.3977 42.5462 42.6482 42.7725 42.9893 43.0694 43.3687 43.5143 43.6473 43.7046 43.7580 44.1035 44.2166 44.3566 44.5781 44.6241 44.7437 44.9241 45.0359 45.1817 45.6183 45.7180 45.8484 46.2466 46.6207 46.6605 46.7037 46.8572 46.8805 47.2513 47.4104 47.6299 47.7098 48.0191 48.0784 48.3562 48.4142 48.5679 48.7214 48.9315 49.0600 49.2681 49.3679 49.5982 49.7416 49.8553 49.9911 50.1967 50.3535 50.6794 50.9686 51.0610 51.3776 51.5623 51.7494 51.9703 52.0128 52.2034 52.6066 52.6670 52.8698 52.9755 53.0035 53.3649 53.7308 53.8826 53.9764 54.2188 54.3702 54.9930 55.1386 55.2611 55.5972 55.9977 56.1548 56.7969 56.9096 57.2287 57.2929 57.4510 57.6458 57.9299 58.2846 58.4728 58.7169 58.9856 59.3410 59.4216 59.4505 59.7528 59.8614 59.9374 60.4807 60.7616 61.0055 61.0730 61.2487 61.6459 61.9744 62.2318 62.6417 62.7835 62.8402 62.9728 63.6746 63.9821 64.1708 64.4867 64.7058 64.8586 65.0236 65.2644 65.4191 65.6749 65.8615 65.9466 66.2004 66.5656 66.6873 67.0308 67.1976 67.4128 67.6259 67.8407 68.0251 68.2946 68.5351 68.9573 69.2047 69.4382 69.5010 69.9935 70.4664 70.6337 70.7634 71.3142 71.7445 71.9891 72.3386 72.4343 72.5713 72.8892 73.2649 73.6624 73.7919 74.2394 74.5649 74.7019 74.8146 74.9218 75.2069 75.7322 75.8983 76.0551 76.1486 76.1598 76.4999 76.7331 76.8642 77.0008 77.0495 77.2934 77.5661 77.6293 77.8331 78.0198 78.1068 78.1787 78.4394 78.6539 78.7716 78.9504 79.0217 79.0521 79.4301 79.7220 79.7424 79.8455 79.9097 80.1484 80.3254 80.7368 80.9691 81.0577 81.2090 81.3435 81.5180 81.6959 81.8396 81.9789 82.0395 82.4481 82.5340 82.6492 82.6865 82.8707 83.0022 83.1703 83.1936 83.5191 83.7534 84.1178 84.3486 84.4845 84.6377 84.8221 84.9072 85.1728 85.3161 85.3507 85.5697 85.7051 85.8016 85.8910 86.0357 86.1943 86.2411 86.3925 86.5046 86.6541 86.8689 86.9880 87.2125 87.3979 87.5234 87.5898 87.7768 87.8577 88.0095 88.2070 88.3523 88.5108 88.6033 88.6418 88.7501 88.9058 89.0023 89.1257 89.2457 89.3957 89.5179 89.6441 89.7258 89.9593 90.1512 90.1624 90.3053 90.5796 90.7475 90.8628 91.0137 91.1104 91.2219 91.3759 91.5600 91.9644 92.0343 92.1253 92.1803 92.4216 92.6508 92.6937 92.8132 92.9223 93.1147 93.1769 93.3650 93.4471 93.6087 93.6440 93.7355 93.8762 94.0752 94.1989 94.3292 94.6562 94.8318 94.8613 95.1003 95.1916 95.3666 95.6416 95.8013 96.0206 96.0782 96.1596 96.3602 96.5530 96.6550 96.8313 97.0991 97.1847 97.4434 97.6719 97.8003 97.8678 98.0490 98.1500 98.3676 98.4489 98.5424 98.7918 98.8585 99.2103 99.2766 99.5093 99.6283 99.6699 99.8919 100.0948 100.4064 100.5804 100.7981 100.9517 101.0510 101.2579 101.4290 101.7096 102.0150 102.1340 102.3762 102.6326 102.7222 102.8356 103.0536 103.1815 103.4025 103.4993 103.8102 104.0370 104.2720 104.6492 104.6770 104.9816 105.2283 105.4139 105.5171 105.5628 105.6460 105.6786 105.7296 105.8946 106.0154 106.3307 106.3720 106.5383 106.6951 106.8896 106.9921 107.1153 107.2999 107.4767 107.6074 107.6419 107.7520 108.1512 108.2184 108.3477 108.4481 108.5269 108.6889 108.9929 109.0783 109.2961 109.3220 109.6079 109.7582 110.0650 110.2024 110.2785 110.7402 111.0559 111.1785 111.3423 111.5464 111.8198 111.9480 112.1414 112.2673 112.5748 112.8129 112.8535 113.0230 113.1882 113.5169 113.8451 113.9395 114.0893 114.1760 114.5214 114.6027 114.7002 115.0487 115.2660 115.3439 115.4309 115.7907 116.1621 116.2096 116.4066 116.6622 116.8142 116.9478 116.9718 117.3051 117.4844 117.5783 117.7642 117.8825 117.9607 118.0204 118.3043 118.3438 118.4103 118.6066 118.7892 118.8897 119.0189 119.1056 119.2359 119.3510 119.4436 119.8183 119.8931 120.1241 120.1909 120.2504 120.3873 120.5680 120.6884 121.1898 121.2772 121.3264 121.4400 121.6619 121.8180 122.4246 122.4748 122.5959 123.0876 123.5733 123.6129 123.7464 124.0109 124.4130 124.6363 125.1016 125.5255 125.7626 125.8349 126.2921 126.4697 126.6676 126.8397 127.0569 127.0956 127.3216 127.6353 128.1348 128.2996 128.8131 128.8709 129.0218 129.1699 129.2913 129.5106 129.6427 130.3086 130.4790 130.6459 130.9913 131.1450 131.2971 131.3789 131.5136 131.7150 131.7367 131.9813 132.0837 132.2897 132.6791 132.8322 133.1208 133.2946 133.3682 133.6848 133.8182 133.9914 134.1074 134.2689 134.6181 134.7470 134.7979 135.3014 135.5671 135.7338 136.4884 136.5271 136.8308 137.1004 137.6629 137.8507 138.0048 138.2518 138.3557 138.5742 138.7453 138.8278 139.2440 139.3474 139.7908 140.0420 140.2307 140.3116 141.0710 141.2718 141.4962 141.8697 142.2492 142.7244 143.0242 143.1623 143.6714 143.9467 144.3451 144.5343 144.5746 145.1425 145.2981 145.7389 145.8360 146.3820 146.7442 147.0758 147.3361 147.3859 147.7165 147.9881 148.0754 148.2384 148.5327 148.9011 149.0753 149.6655 149.8597 149.9160 150.4250 150.8209 150.9674 151.1140 151.3135 151.6904 152.1901 152.2510 152.6561 152.9497 153.3302 153.6228 154.1166 154.2355 154.3558 154.6331 154.7030 155.0414 155.7439 156.1381 156.6308 156.8805 157.0981 157.4137 157.4482 157.9662 158.0426 158.3326 158.8896 159.4931 159.8087 160.2649 160.5367 160.7577 161.1345 161.4995 161.7847 162.0921 162.4403 162.9425 163.1739 163.9772 165.0293 167.6944 168.7324 170.5574 171.0253 171.9318 172.3653 174.1318 174.1612 178.0988 178.3652 178.8964 179.9627 183.1594 187.1744 188.5257 189.6226 195.8144 197.5569 202.1864 221.5225 222.9004 223.3963 227.3026 229.6060 294.8422 297.4201 312.6008 617.0272 621.4589 627.2080 631.4083 633.0422 634.2110 634.9225 634.9683 635.6458 637.0674 637.6699 638.7722 641.4807 642.2173 643.5270 644.2052 648.8974 655.5022 658.5259 713.2280 904.8110 907.7642 1201.0271 -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 Cl O N N C 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 H H H H H H H -0.070900 -0.446966 -0.165902 -0.201718 0.068760 -0.177212 -0.188910 -0.114690 -0.137213 -0.105179 0.418393 0.017695 -0.200804 -0.168365 0.239358 -0.132439 -0.144059 0.101103 -0.206601 -0.235673 -0.099606 -0.105795 -0.159103 0.095466 0.093224 0.065009 0.079935 0.093968 0.074858 0.069598 0.068175 0.076005 0.109722 0.132689 0.146573 0.114572 0.139145 0.123838 0.124604 0.149178 0.095602 0.121836 0.120478 0.121352 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 Cl O N N C 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 H H H H H H H 17.0709 8.4470 7.1659 7.2017 5.9312 6.1772 6.1889 6.1147 6.1372 6.1052 5.5816 5.9823 6.2008 6.1684 5.7606 6.1324 6.1441 5.8989 6.2066 6.2357 6.0996 6.1058 6.1591 0.9045 0.9068 0.9350 0.9201 0.9060 0.9251 0.9304 0.9318 0.9240 0.8903 0.8673 0.8534 0.8854 0.8609 0.8762 0.8754 0.8508 0.9044 0.8782 0.8795 0.8786 17.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0709 -0.4470 -0.1659 -0.2017 0.0688 -0.1772 -0.1889 -0.1147 -0.1372 -0.1052 0.4184 0.0177 -0.2008 -0.1684 0.2394 -0.1324 -0.1441 0.1011 -0.2066 -0.2357 -0.0996 -0.1058 -0.1591 0.0955 0.0932 0.0650 0.0799 0.0940 0.0749 0.0696 0.0682 0.0760 0.1097 0.1327 0.1466 0.1146 0.1391 0.1238 0.1246 0.1492 0.0956 0.1218 0.1205 0.1214 1.2349 2.0624 3.0103 3.2342 3.7767 3.9242 3.8651 3.8937 3.9318 3.8815 4.2268 3.5792 4.0520 3.9780 3.8291 4.0174 4.0673 3.9311 4.0073 4.0035 3.9495 3.9853 3.9715 1.0376 1.0235 1.0146 1.0124 1.0059 1.0105 1.0166 1.0097 1.0182 0.9848 0.9991 1.0387 1.0134 1.0173 1.0133 1.0135 1.0375 1.0183 1.0014 1.0011 1.0011 1.2349 2.0624 3.0103 3.2342 3.7767 3.9242 3.8651 3.8937 3.9318 3.8815 4.2268 3.5792 4.0520 3.9780 3.8291 4.0174 4.0673 3.9311 4.0073 4.0035 3.9495 3.9853 3.9715 1.0376 1.0235 1.0146 1.0124 1.0059 1.0105 1.0166 1.0097 1.0182 0.9848 0.9991 1.0387 1.0134 1.0173 1.0133 1.0135 1.0375 1.0183 1.0014 1.0011 1.0011 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0215 1.8766 0.8843 0.8690 1.1845 1.1200 1.0445 0.9677 0.9519 0.8917 0.9845 0.9338 0.9921 1.0190 0.9527 1.0062 1.0010 0.9400 1.0053 1.0023 1.0089 1.0077 0.8721 0.9886 1.0119 1.4009 1.3448 1.4721 0.9797 1.4782 0.9716 1.4043 1.3365 1.3923 0.9721 1.4032 0.9686 1.4609 0.9384 1.4906 0.9681 1.4322 0.9770 1.4237 0.9776 0.9794 0 17 1 10 2 4 2 9 2 10 3 10 3 14 3 34 4 5 4 6 4 23 5 7 5 24 5 25 6 8 6 26 6 27 7 8 7 28 7 29 8 30 8 31 9 11 9 32 9 33 11 12 11 13 12 15 12 35 13 16 13 36 14 18 14 19 15 17 15 37 16 17 16 38 18 20 18 39 19 21 19 40 20 22 20 41 21 22 21 42 22 43 -0.022066051 -1381.735439507898 -22.57035 21.87237 -0.69798 -18.65762 19.62123 0.96362 -8.15816 7.48378 -0.67438 1.36767 3.47634