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:21,18,19,17,8,9,13,15,11,12,14,20,10,6,7,16,5,1,4,3,2/E:(2,3)(5,6)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCC3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s4;s6;s7;;s2s13;s11s12;s3s4;s13;s8;s9;s1s16;s17;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:-2.7418,2.2888,1.179;1.9554,-.1136,-1.0228;.6928,2.456,.8937;-.1531,.643,-.1737;-1.1337,-.3916,-.2414;-.9809,-1.5511,.5285;-2.2346,-.2274,-1.0915;.2026,-1.7995,1.4254;-2.4233,.9788,-1.9735;.8507,.7014,-1.2251;-1.9665,-2.5298,.4555;-3.1921,-1.2342,-1.1375;4.1717,-.4897,-.2342;2.9309,.3728,-.1235;-3.0668,-2.3756,-.3675;-.147,1.5883,.8139;5.2757,-.0218,.706;1.148,-2.8528,.8511;-2.2595,.6494,-3.4565;-1.2695,1.5235,1.839;6.5249,-.8863,.6162;-.1589,-2.1317,2.4025;.7608,-.8816,1.6055;-1.7382,1.7785,-1.6953;-3.4249,1.3802,-1.8046;1.1404,1.748,-1.3588;.3809,.3458,-2.1414;-1.8665,-3.4243,1.0589;-4.0571,-1.1102,-1.7784;4.5338,-.4757,-1.2663;3.9142,-1.5291,-.0093;2.5621,.3571,.9097;3.1733,1.419,-.3518;-3.8285,-3.1433,-.4058;5.5342,1.0171,.4803;4.906,-.0214,1.7359;.6434,-3.81,.718;1.9962,-3.015,1.5172;1.53,-2.5362,-.1171;-2.9828,-.0976,-3.7841;-1.2674,.2534,-3.6758;-2.4042,1.5401,-4.068;-1.5318,.5125,2.1401;-.9629,2.098,2.7088;6.9387,-.8807,-.3933;6.3074,-1.9239,.8743;7.3037,-.5351,1.293; 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 1961.4973783953 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 [canigo2:01671] 3 more processes have sent help message help-mpi-btl-openib.txt / ib port not selected [canigo2:01671] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages [canigo2:01671] 3 more processes have sent help message help-mpi-btl-openib-cpc-base.txt / no cpcs for port Smallest eigenvalue 2.748e-06 Time for diagonalization 0.230 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.222 sec Total time needed 0.459 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:21,18,19,17,8,9,13,15,11,12,14,20,10,6,7,16,5,1,4,3,2/E:(2,3)(5,6)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCC3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s4;s6;s7;;s2s13;s11s12;s3s4;s13;s8;s9;s1s16;s17;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:-2.7418,2.2888,1.179;1.9554,-.1136,-1.0227;.6928,2.456,.8937;-.1531,.643,-.1737;-1.1337,-.3916,-.2414;-.9809,-1.5511,.5285;-2.2346,-.2274,-1.0915;.2026,-1.7995,1.4254;-2.4233,.9788,-1.9735;.8507,.7014,-1.2251;-1.9665,-2.5298,.4555;-3.1921,-1.2342,-1.1375;4.1717,-.4897,-.2342;2.9309,.3728,-.1235;-3.0668,-2.3756,-.3675;-.147,1.5883,.8139;5.2757,-.0218,.706;1.148,-2.8528,.8511;-2.2595,.6494,-3.4565;-1.2695,1.5235,1.839;6.5249,-.8863,.6162;-.1589,-2.1317,2.4025;.7608,-.8816,1.6055;-1.7382,1.7785,-1.6953;-3.4249,1.3802,-1.8046;1.1404,1.748,-1.3588;.3809,.3458,-2.1414;-1.8665,-3.4243,1.0589;-4.0571,-1.1102,-1.7784;4.5338,-.4757,-1.2663;3.9142,-1.5291,-.0093;2.5621,.3571,.9097;3.1733,1.419,-.3517;-3.8285,-3.1433,-.4058;5.5342,1.0171,.4803;4.906,-.0214,1.7359;.6434,-3.81,.718;1.9962,-3.015,1.5172;1.53,-2.5362,-.1171;-2.9828,-.0976,-3.7841;-1.2674,.2534,-3.6758;-2.4042,1.5401,-4.068;-1.5318,.5125,2.1401;-.9629,2.098,2.7088;6.9387,-.8807,-.3933;6.3074,-1.9239,.8743;7.3037,-.5351,1.293; 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:21,18,19,17,8,9,13,15,11,12,14,20,10,6,7,16,5,1,4,3,2/E:(2,3)(5,6)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCC3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s4;s6;s7;;s2s13;s11s12;s3s4;s13;s8;s9;s1s16;s17;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:-2.7418,2.2888,1.179;1.9554,-.1136,-1.0228;.6928,2.456,.8937;-.1531,.643,-.1737;-1.1337,-.3916,-.2414;-.9809,-1.5511,.5285;-2.2346,-.2274,-1.0915;.2026,-1.7995,1.4254;-2.4233,.9788,-1.9735;.8507,.7014,-1.2251;-1.9665,-2.5298,.4555;-3.1921,-1.2342,-1.1375;4.1717,-.4897,-.2342;2.9309,.3728,-.1235;-3.0668,-2.3756,-.3675;-.147,1.5883,.8139;5.2757,-.0218,.706;1.148,-2.8528,.8511;-2.2595,.6494,-3.4565;-1.2695,1.5235,1.839;6.5249,-.8863,.6162;-.1589,-2.1317,2.4025;.7608,-.8816,1.6055;-1.7382,1.7785,-1.6953;-3.4249,1.3802,-1.8046;1.1404,1.748,-1.3588;.3809,.3458,-2.1414;-1.8665,-3.4243,1.0589;-4.0571,-1.1102,-1.7784;4.5338,-.4757,-1.2663;3.9142,-1.5291,-.0093;2.5621,.3571,.9097;3.1733,1.419,-.3518;-3.8285,-3.1433,-.4058;5.5342,1.0171,.4803;4.906,-.0214,1.7359;.6434,-3.81,.718;1.9962,-3.015,1.5172;1.53,-2.5362,-.1171;-2.9828,-.0976,-3.7841;-1.2674,.2534,-3.6758;-2.4042,1.5401,-4.068;-1.5318,.5125,2.1401;-.9629,2.098,2.7088;6.9387,-.8807,-.3933;6.3074,-1.9239,.8743;7.3037,-.5351,1.293; -1328.97817936 1961.49737840 -3290.47555776 -5714.00412203 2423.52856427 -2653.28876639 1324.31058702 2.00352455 83.999858408059 83.999858408059 167.999716816118 -107.426586681754 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 -2765.0577 -523.6210 -522.6624 -393.5054 -282.8274 -281.9194 -281.5074 -280.9186 -280.7685 -280.2105 -280.1939 -279.9123 -279.8564 -279.7942 -279.7756 -279.7723 -279.5144 -279.5061 -279.4121 -279.3564 -279.2516 -260.3205 -199.1664 -198.9145 -198.9086 -32.2021 -31.6660 -29.1663 -26.8286 -26.6687 -25.3025 -25.0285 -24.4140 -23.5464 -23.2239 -22.8397 -22.5793 -21.3901 -20.6672 -20.6198 -19.9181 -19.7565 -18.8983 -18.5228 -18.2255 -17.3743 -16.9320 -16.7202 -16.1183 -15.9831 -15.8556 -15.5259 -15.0573 -14.9642 -14.9476 -14.7815 -14.7108 -14.3909 -14.2957 -14.1457 -13.9178 -13.8101 -13.4214 -13.3255 -13.0972 -13.0820 -12.8397 -12.5345 -12.4974 -12.1475 -12.0669 -11.9355 -11.7883 -11.7005 -11.5892 -11.4331 -11.3928 -11.2106 -10.8555 -10.3162 -9.9861 -9.7063 -9.1138 -9.0425 1.4076 1.4739 1.6068 2.8516 3.1470 3.2784 3.5082 3.8137 3.8781 3.9506 4.1339 4.2615 4.4175 4.6006 4.7101 4.8063 4.8735 5.0323 5.0757 5.2210 5.3713 5.4466 5.5977 5.8772 5.9242 5.9758 6.1143 6.1481 6.2083 6.3588 6.4701 6.5612 6.6891 6.7881 6.8962 6.9628 7.2155 7.2889 7.4302 7.5675 7.5946 7.7083 7.8897 8.0727 8.1771 8.3940 8.5358 8.5746 8.6339 8.6698 8.8694 9.0145 9.1121 9.4633 9.5378 9.7300 9.8054 9.8531 9.9815 10.1067 10.3025 10.3846 10.4995 10.6679 10.7483 10.8563 11.1346 11.2201 11.3599 11.3789 11.5404 11.6644 11.8399 11.9031 12.0073 12.1387 12.3592 12.4074 12.6208 12.6428 12.9109 12.9527 13.0295 13.0976 13.1516 13.3041 13.3189 13.3726 13.4545 13.5870 13.6426 13.7116 13.7546 13.9977 14.0560 14.1355 14.2086 14.2525 14.4192 14.5617 14.5772 14.7738 14.7943 14.8621 14.9176 15.0182 15.1454 15.2448 15.3665 15.4393 15.5029 15.5921 15.7562 15.8922 16.0079 16.1584 16.2454 16.2875 16.4628 16.5925 16.6661 16.7942 17.0345 17.0888 17.3127 17.3329 17.5860 17.6963 17.7635 17.9229 17.9516 18.1448 18.2214 18.4237 18.6417 18.6877 18.9544 19.0882 19.2596 19.4375 19.4978 19.8933 20.0079 20.1809 20.4012 20.4285 20.6375 20.7701 20.8498 21.2346 21.3985 21.5227 21.6999 21.8733 22.0686 22.1793 22.4356 22.6707 22.7811 22.9299 23.1641 23.2523 23.3834 23.5597 23.6161 23.8020 24.0231 24.2959 24.4904 24.6542 24.7870 24.7993 24.9374 25.0239 25.1168 25.3123 25.3708 25.7862 25.9662 26.2949 26.3354 26.4549 26.5386 26.8331 26.8960 26.9619 27.2796 27.4050 27.7424 27.7803 27.9223 28.1483 28.1958 28.2416 28.4642 28.5185 28.6667 29.0029 29.1558 29.2717 29.3814 29.5623 29.7626 29.8855 30.0361 30.1598 30.3767 30.5304 30.6242 30.7190 30.8202 30.8658 31.0084 31.1973 31.3693 31.5120 31.6781 31.7770 32.0686 32.1087 32.2062 32.3363 32.4748 32.6340 32.6949 32.8403 33.1687 33.3564 33.5472 33.5910 33.7494 33.8935 33.9298 34.1539 34.2521 34.4168 34.6659 34.9256 34.9747 35.0799 35.3591 35.4770 35.6068 35.7939 35.9207 36.0210 36.0717 36.3779 36.4701 36.5220 36.7984 36.8903 37.0452 37.1890 37.2790 37.4879 37.5473 37.7867 37.9648 38.1036 38.2369 38.5930 38.6158 38.8214 38.9506 39.0947 39.3841 39.5968 39.6920 39.8977 40.0618 40.1658 40.1681 40.3405 40.5071 40.6259 40.7413 40.9131 41.0319 41.1620 41.2243 41.3552 41.5903 41.7921 41.9115 42.1715 42.2160 42.3749 42.4111 42.6803 42.7525 42.8297 42.9714 43.0445 43.1164 43.2459 43.4011 43.6171 43.8165 43.8952 44.0923 44.2398 44.4617 44.5707 44.7090 44.8829 44.9209 45.1337 45.3343 45.4920 45.5578 45.6507 45.7263 45.8824 46.0308 46.0709 46.1884 46.5889 46.6514 46.8036 47.1218 47.2638 47.4432 47.6521 47.9829 48.2431 48.3850 48.4540 48.6226 48.9059 49.1591 49.3063 49.4569 49.5205 49.8335 50.1335 50.4190 50.7382 50.8396 51.1634 51.4121 51.4927 51.6628 51.8706 52.3841 52.5485 52.8618 53.3773 53.6854 53.9226 54.3325 54.4491 54.6197 55.2105 55.3076 55.5288 55.9876 56.1999 56.3849 56.5074 57.0351 57.0901 57.4046 57.6785 57.9576 58.1066 58.1970 58.4819 58.5759 58.7371 58.8769 59.3827 59.4860 59.7287 59.8580 60.1822 60.3552 60.4795 60.6927 60.9428 60.9924 61.2357 61.3097 61.7321 61.8333 62.2198 62.2749 62.5249 62.9615 63.0039 63.2596 63.4891 63.8735 64.0371 64.2412 64.6049 64.9238 65.4108 65.5456 65.8108 66.2338 66.3161 66.6292 66.8945 67.0131 67.2448 67.5627 67.7981 68.1207 68.3528 68.6281 68.8853 69.1778 69.5082 70.0685 70.4088 70.4782 70.7138 71.0971 71.4482 71.5212 71.5368 71.7596 71.9787 72.2963 72.4870 72.5331 72.8354 72.9097 73.3166 73.5451 73.7795 73.9803 74.0281 74.2240 74.6133 74.7751 74.9780 75.1985 75.3110 75.3812 75.7224 75.9230 76.2434 76.5370 76.5793 76.8155 77.0026 77.3058 77.4870 77.5521 77.6704 77.7541 78.1395 78.5747 78.6269 78.8039 79.1460 79.1652 79.2465 79.4057 79.6134 79.7253 79.9208 80.2835 80.4697 80.5257 80.6226 80.7724 80.8417 81.0196 81.1764 81.2253 81.4555 81.6392 81.9059 82.0779 82.2453 82.3028 82.4498 82.5664 82.8097 82.8790 83.1796 83.5455 83.7411 83.9451 84.0920 84.1739 84.2752 84.4589 84.5445 84.8051 84.8301 85.0512 85.1353 85.2478 85.2967 85.5827 85.8695 85.9794 85.9955 86.1705 86.3283 86.3474 86.5817 86.6464 86.7316 86.8381 86.9207 87.1511 87.2845 87.5087 87.6090 87.7317 87.9249 88.0451 88.2146 88.2659 88.4169 88.5859 88.7790 88.9814 89.1138 89.2092 89.3919 89.4858 89.7976 89.8302 89.9487 90.1294 90.2309 90.2934 90.4835 90.6232 90.6626 90.8656 90.9377 91.1587 91.2619 91.3559 91.5151 91.7493 91.9065 91.9596 92.1338 92.3023 92.4653 92.6250 92.8183 92.8838 93.0412 93.1287 93.3590 93.4792 93.7675 93.8531 94.0125 94.2403 94.3290 94.5409 94.8792 95.1162 95.2456 95.4268 95.5305 95.8243 95.9947 96.1181 96.1479 96.4813 96.5844 96.7921 97.1081 97.1862 97.3365 97.4984 97.6700 97.7844 98.1455 98.2385 98.4393 98.4815 98.6566 98.7270 98.9724 99.2497 99.4518 99.5581 99.6235 99.6653 99.8698 100.2998 100.3929 100.5554 100.6351 100.7708 101.0467 101.2619 101.3530 101.6250 101.7192 101.9438 101.9793 102.2285 102.2488 102.4316 102.4657 102.6227 102.9858 103.2431 103.4061 103.5702 103.6507 103.9914 104.0331 104.2085 104.3487 104.4964 104.6695 104.8682 105.1578 105.4115 105.5112 105.5967 105.7573 105.9636 106.0993 106.3704 106.4877 106.7200 106.7709 107.0489 107.2045 107.4090 107.6300 107.7340 107.7767 107.8297 108.1546 108.2252 108.3148 108.6081 108.6857 108.9742 109.1497 109.3416 109.5287 109.5648 109.6433 109.8288 110.0625 110.2463 110.4016 110.6639 110.7031 110.9514 111.1144 111.1788 111.4647 111.6471 111.8310 111.9104 112.1318 112.1662 112.3712 112.3929 112.7029 112.7740 112.9605 113.1180 113.1916 113.2255 113.5279 113.6154 113.7999 114.0647 114.1522 114.3659 114.4129 114.4759 114.6667 114.9174 114.9941 115.1158 115.1728 115.4409 115.5273 115.6661 115.8446 116.0691 116.2411 116.5587 116.6135 116.7966 116.8390 117.1202 117.2579 117.3465 117.4336 117.5536 117.5988 117.9076 118.0687 118.2992 118.3881 118.5836 118.7858 118.8448 119.0520 119.1431 119.2998 119.5760 119.8518 119.8862 120.0208 120.1973 120.3212 120.4330 120.5634 120.8312 121.1079 121.2009 121.2915 121.5257 121.9030 122.2319 122.4074 122.5862 122.8479 122.9081 123.0840 123.3099 123.4601 123.6248 124.0175 124.2507 124.5976 124.7007 124.8710 125.1189 125.4664 125.6645 126.4889 126.6619 126.7802 127.1109 127.3014 127.3905 127.5474 127.9285 128.1619 128.5381 128.9113 129.0616 129.2293 129.6318 129.9459 130.1780 130.2223 130.5079 130.7524 130.8760 131.1266 131.1661 131.5715 131.7051 131.8847 132.2524 132.3851 132.5770 132.7437 133.0940 133.4521 133.5495 133.6999 134.0052 134.0357 134.5862 134.7440 135.0032 135.2086 135.4726 135.6864 135.7711 136.0048 136.4086 136.6092 136.8398 136.9967 137.1057 137.3502 137.4071 137.6861 138.0907 138.3405 138.6916 138.8106 138.8848 139.2497 139.4768 139.6708 139.7951 140.2318 140.8165 141.0270 141.4003 141.4676 141.9477 142.1309 142.7348 142.8217 143.2581 143.4790 143.8415 144.5885 144.6781 145.0011 145.2348 145.4628 145.7436 146.0476 146.2805 146.4898 146.5515 146.8872 146.9757 147.6720 147.9995 148.2511 148.2752 148.5509 148.6537 148.9786 149.1428 149.2494 149.4216 149.5034 149.6618 149.9051 150.0896 150.2989 150.3946 150.5629 150.7560 151.2851 151.4046 151.6982 152.1841 152.2420 152.4836 152.6234 152.9646 153.1072 153.1262 153.4155 153.4727 153.7035 153.9414 154.0510 154.4170 154.5388 154.8135 155.1801 155.4602 155.6426 156.1072 156.2709 156.6049 156.9376 157.4134 157.7831 158.1472 158.2827 158.3400 158.4911 158.7437 158.8630 158.9603 159.3550 159.7586 159.8473 160.1610 160.3618 160.7295 160.9275 161.3844 162.8564 164.9337 165.1001 165.8550 166.7957 167.8015 169.1849 169.8500 171.5435 172.3370 175.1035 176.3627 177.5623 178.6493 179.4547 180.8625 183.0587 187.8290 188.1753 189.9384 191.2164 195.4111 196.8774 198.0281 204.0543 207.1098 223.7256 224.3397 226.2390 226.4458 228.7794 296.5940 298.4215 311.0983 622.2290 630.6527 633.2265 633.9923 636.1564 636.6916 636.8399 639.5540 640.9676 641.6688 642.8577 643.8982 645.0567 645.9344 646.3074 647.8587 657.6144 700.8875 906.1132 1199.6903 1212.6196 -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 -0.123827 -0.320295 -0.369888 0.004274 0.112735 -0.169164 -0.118838 -0.171030 -0.212715 0.089467 -0.045493 -0.040390 -0.075465 -0.015236 -0.172855 0.219208 -0.087492 -0.271302 -0.227896 -0.063753 -0.260348 0.096254 0.069692 0.083485 0.092624 0.114374 0.102726 0.114904 0.113566 0.064418 0.052670 0.071616 0.093497 0.124578 0.057904 0.055224 0.086472 0.087767 0.093836 0.076563 0.077904 0.089632 0.124515 0.143544 0.074150 0.072857 0.085532 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 17.1238 8.3203 8.3699 6.9957 5.8873 6.1692 6.1188 6.1710 6.2127 5.9105 6.0455 6.0404 6.0755 6.0152 6.1729 5.7808 6.0875 6.2713 6.2279 6.0638 6.2603 0.9037 0.9303 0.9165 0.9074 0.8856 0.8973 0.8851 0.8864 0.9356 0.9473 0.9284 0.9065 0.8754 0.9421 0.9448 0.9135 0.9122 0.9062 0.9234 0.9221 0.9104 0.8755 0.8565 0.9258 0.9271 0.9145 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 -0.1238 -0.3203 -0.3699 0.0043 0.1127 -0.1692 -0.1188 -0.1710 -0.2127 0.0895 -0.0455 -0.0404 -0.0755 -0.0152 -0.1729 0.2192 -0.0875 -0.2713 -0.2279 -0.0638 -0.2603 0.0963 0.0697 0.0835 0.0926 0.1144 0.1027 0.1149 0.1136 0.0644 0.0527 0.0716 0.0935 0.1246 0.0579 0.0552 0.0865 0.0878 0.0938 0.0766 0.0779 0.0896 0.1245 0.1435 0.0742 0.0729 0.0855 1.1510 1.9887 2.1265 2.8912 3.7082 3.8271 3.7776 3.8626 3.9170 3.9684 3.8610 3.8677 3.8641 3.9143 4.0597 4.1952 3.8901 3.9052 3.9308 3.9648 3.9548 0.9992 1.0262 1.0169 1.0013 1.0062 1.0053 1.0036 1.0049 1.0198 1.0148 0.9860 1.0088 1.0023 1.0092 1.0069 1.0116 1.0034 1.0221 1.0072 1.0074 1.0073 1.0087 1.0087 1.0030 1.0029 1.0053 1.1510 1.9887 2.1265 2.8912 3.7082 3.8271 3.7776 3.8626 3.9170 3.9684 3.8610 3.8677 3.8641 3.9143 4.0597 4.1952 3.8901 3.9052 3.9308 3.9648 3.9548 0.9992 1.0262 1.0169 1.0013 1.0062 1.0053 1.0036 1.0049 1.0198 1.0148 0.9860 1.0088 1.0023 1.0092 1.0069 1.0116 1.0034 1.0221 1.0072 1.0074 1.0073 1.0087 1.0087 1.0030 1.0029 1.0053 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0112 1.0297 0.9241 1.9924 0.9129 0.8584 1.1703 1.3559 1.3552 0.1022 0.9175 1.3999 0.8985 1.4001 0.9233 1.0008 1.0246 0.9513 1.0386 0.9927 1.0016 0.9674 1.4550 0.9601 1.4553 0.9579 0.9485 0.9423 0.9979 0.9976 0.9988 0.9759 0.9731 0.9778 0.9447 0.9992 0.9978 0.9950 1.0002 0.9926 0.9970 0.9845 0.9991 0.9797 0.9832 0.9946 0.9956 1.0008 0 19 1 9 1 13 2 15 3 4 3 9 3 15 4 5 4 6 5 6 5 7 5 10 6 8 6 11 7 17 7 21 7 22 8 18 8 23 8 24 9 25 9 26 10 14 10 27 11 14 11 28 12 13 12 16 12 29 12 30 13 31 13 32 14 33 15 19 16 20 16 34 16 35 17 36 17 37 17 38 18 39 18 40 18 41 19 42 19 43 20 44 20 45 20 46 -0.026980880 -1329.005160243853 29.43864 -29.61183 -0.17318 -16.16712 15.20846 -0.95866 -6.68950 6.63751 -0.05199 0.97557 2.47969