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:-2.3766,1.8614,1.9321;2.1618,-1.0477,-.0425;1.016,1.8093,1.6961;.1377,-.0199,.6852;-.9402,-.6452,-.0153;-1.8734,-1.3844,.7244;-1.0114,-.5595,-1.4122;-1.8048,-1.5442,2.2213;-.0209,.2195,-2.2408;1.2713,-.87,1.02;-2.9018,-2.0236,.0385;-2.0524,-1.2241,-2.0559;3.9759,-.296,-1.4059;3.0651,.0304,-.2416;-2.9916,-1.9471,-1.3406;.1138,1.2805,1.0646;5.0884,.7343,-1.5768;-1.4842,-2.9758,2.6433;-.6721,1.2265,-3.1837;-1.1098,2.0948,.6878;4.5949,2.1523,-1.8326;-2.7697,-1.258,2.6455;-1.0722,-.8668,2.6581;.5772,-.4846,-2.8258;.6818,.7515,-1.6029;.8871,-1.8585,1.2659;1.7689,-.466,1.9045;-3.6395,-2.5876,.597;-2.1268,-1.1779,-3.1353;3.385,-.3561,-2.3257;4.4224,-1.2817,-1.2495;3.6564,.1928,.6699;2.5212,.9584,-.4448;-3.7953,-2.4524,-1.8605;5.7274,.7265,-.689;5.7238,.4211,-2.4081;-.5182,-3.3036,2.2578;-2.2381,-3.6784,2.2868;-1.4501,-3.0535,3.7305;.0932,1.7721,-3.7366;-1.2677,1.9564,-2.6335;-1.3232,.7489,-3.9156;-.8408,3.1475,.6882;-1.5377,1.8372,-.2767;3.9234,2.1903,-2.6927;5.4298,2.8234,-2.0375;4.0568,2.5623,-.9769; 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 1974.6858333224 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 2.741e-06 Time for diagonalization 3.775 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.808 sec Total time needed 5.621 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:-2.3766,1.8614,1.9321;2.1618,-1.0477,-.0425;1.016,1.8093,1.6961;.1377,-.0199,.6852;-.9402,-.6452,-.0153;-1.8734,-1.3844,.7244;-1.0114,-.5595,-1.4122;-1.8048,-1.5442,2.2213;-.0209,.2195,-2.2408;1.2713,-.87,1.02;-2.9018,-2.0236,.0385;-2.0524,-1.2241,-2.0559;3.9759,-.296,-1.4059;3.0651,.0304,-.2416;-2.9916,-1.9471,-1.3406;.1138,1.2805,1.0646;5.0884,.7343,-1.5768;-1.4842,-2.9758,2.6433;-.6721,1.2265,-3.1837;-1.1098,2.0948,.6878;4.5949,2.1523,-1.8326;-2.7697,-1.258,2.6455;-1.0722,-.8668,2.6581;.5772,-.4846,-2.8258;.6819,.7515,-1.6029;.8871,-1.8585,1.2659;1.7689,-.466,1.9045;-3.6395,-2.5876,.597;-2.1268,-1.1779,-3.1353;3.385,-.3561,-2.3257;4.4224,-1.2817,-1.2495;3.6564,.1928,.6699;2.5212,.9584,-.4448;-3.7953,-2.4524,-1.8605;5.7274,.7265,-.689;5.7238,.4211,-2.4081;-.5182,-3.3036,2.2578;-2.2381,-3.6784,2.2868;-1.4501,-3.0535,3.7305;.0932,1.7721,-3.7366;-1.2677,1.9564,-2.6335;-1.3232,.7489,-3.9156;-.8408,3.1475,.6882;-1.5377,1.8372,-.2767;3.9234,2.1903,-2.6927;5.4298,2.8234,-2.0375;4.0568,2.5623,-.9769; 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 cpcm smd true smdsolvent "WATER" 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:-2.3766,1.8614,1.9321;2.1618,-1.0477,-.0425;1.016,1.8093,1.6961;.1377,-.0199,.6852;-.9402,-.6452,-.0153;-1.8734,-1.3844,.7244;-1.0114,-.5595,-1.4122;-1.8048,-1.5442,2.2213;-.0209,.2195,-2.2408;1.2713,-.87,1.02;-2.9018,-2.0236,.0385;-2.0524,-1.2241,-2.0559;3.9759,-.296,-1.4059;3.0651,.0304,-.2416;-2.9916,-1.9471,-1.3406;.1138,1.2805,1.0646;5.0884,.7343,-1.5768;-1.4842,-2.9758,2.6433;-.6721,1.2265,-3.1837;-1.1098,2.0948,.6878;4.5949,2.1523,-1.8326;-2.7697,-1.258,2.6455;-1.0722,-.8668,2.6581;.5772,-.4846,-2.8258;.6818,.7515,-1.6029;.8871,-1.8585,1.2659;1.7689,-.466,1.9045;-3.6395,-2.5876,.597;-2.1268,-1.1779,-3.1353;3.385,-.3561,-2.3257;4.4224,-1.2817,-1.2495;3.6564,.1928,.6699;2.5212,.9584,-.4448;-3.7953,-2.4524,-1.8605;5.7274,.7265,-.689;5.7238,.4211,-2.4081;-.5182,-3.3036,2.2578;-2.2381,-3.6784,2.2868;-1.4501,-3.0535,3.7305;.0932,1.7721,-3.7366;-1.2677,1.9564,-2.6335;-1.3232,.7489,-3.9156;-.8408,3.1475,.6882;-1.5377,1.8372,-.2767;3.9234,2.1903,-2.6927;5.4298,2.8234,-2.0375;4.0568,2.5623,-.9769; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2728 GEPOL Volume 2322.3950 GEPOL Surface-area 1304.5968 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 2.5s) Overall time for CPCM initialization 2.6s -1328.98782757 1974.68583332 -3303.67366089 -5740.60693554 2436.93327465 -0.03065798 -2653.24356457 1324.25573700 2.00357340 84.000038133218 84.000038133218 168.000076266435 -107.424079836167 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 -2765.1417 -523.7239 -522.9268 -393.6299 -283.0548 -281.8018 -281.3836 -280.7994 -280.6272 -280.0709 -280.0481 -279.6929 -279.5561 -279.5540 -279.4938 -279.4840 -279.2748 -279.2517 -279.1248 -279.1127 -278.9885 -260.4045 -199.2460 -199.0007 -198.9956 -32.2875 -31.7163 -29.2223 -26.7038 -26.6458 -25.0458 -24.8648 -24.1517 -23.3503 -23.1429 -22.5746 -22.4332 -21.2853 -20.4740 -20.3861 -20.1107 -19.5966 -18.4313 -18.2235 -18.0956 -17.3070 -16.8941 -16.7443 -15.9667 -15.7639 -15.5534 -15.3660 -15.0257 -14.8221 -14.7626 -14.5920 -14.5056 -14.3852 -14.1955 -14.0762 -13.8721 -13.3820 -13.2265 -13.0915 -13.0331 -12.8643 -12.7011 -12.4789 -12.1065 -12.0352 -11.8373 -11.7438 -11.5171 -11.4793 -11.3811 -11.3376 -11.2859 -11.0722 -10.9053 -10.4188 -10.0817 -9.8659 -9.0928 -8.8814 1.3863 1.6317 1.6529 3.0209 3.4713 3.6189 3.8035 4.0521 4.1149 4.2637 4.4036 4.5592 4.6004 4.7766 5.0109 5.0804 5.1964 5.3284 5.3793 5.4312 5.5746 5.7161 5.8047 5.9023 6.1245 6.2148 6.3200 6.4471 6.4515 6.5400 6.7684 6.8320 6.9514 7.1120 7.3098 7.4442 7.5069 7.6170 7.8306 7.8516 8.0167 8.1237 8.1986 8.2435 8.3576 8.5187 8.5602 8.6299 8.6950 8.8619 8.9645 9.0243 9.1392 9.3974 9.4868 9.6837 9.7308 9.8003 9.9918 10.1197 10.3065 10.4585 10.7524 10.8039 10.9046 10.9929 11.1471 11.2832 11.4647 11.5100 11.5996 11.8505 11.8954 12.1373 12.2723 12.3971 12.5116 12.7116 12.7880 12.8542 12.9829 13.1856 13.2479 13.2903 13.4123 13.4950 13.6146 13.7074 13.7333 13.7862 13.9912 14.0475 14.1205 14.1741 14.2727 14.3141 14.3211 14.4110 14.4953 14.5894 14.7815 14.8753 14.8992 14.9942 15.0899 15.2715 15.3004 15.3991 15.4819 15.5265 15.5940 15.7175 15.8422 15.8920 16.0955 16.3069 16.3537 16.3700 16.4702 16.7431 16.8390 16.8966 16.9842 17.1611 17.2746 17.3421 17.7744 17.8172 17.8797 18.1517 18.2905 18.3765 18.5337 18.6780 18.8794 19.0531 19.1365 19.4679 19.5982 19.8404 19.9154 20.0100 20.3901 20.4633 20.6920 20.7554 20.9872 21.0370 21.1357 21.2936 21.4036 21.6937 21.9239 22.1077 22.2583 22.3440 22.5545 22.7548 23.0459 23.1360 23.1953 23.2483 23.6232 23.6921 23.8739 24.1231 24.2488 24.4525 24.6218 24.7179 24.9063 25.0244 25.1126 25.4432 25.4862 25.6460 25.7326 25.7997 26.1713 26.3127 26.4339 26.5858 26.8242 26.9550 26.9864 27.1639 27.5735 27.6423 27.6988 27.9076 28.1224 28.1760 28.2012 28.3711 28.5316 28.7072 28.8394 29.0928 29.2293 29.4478 29.6464 29.8260 29.9694 30.0884 30.2983 30.3917 30.5206 30.7259 30.8525 30.8899 31.0237 31.2367 31.3172 31.4378 31.4668 31.7240 31.7952 31.8930 32.1976 32.2927 32.4572 32.4615 32.7936 32.8512 33.1668 33.2655 33.5577 33.5651 33.6792 33.8400 33.9695 34.0722 34.3446 34.3930 34.7013 34.8015 34.8714 35.0454 35.1619 35.2312 35.3874 35.5776 35.6951 35.9041 36.0971 36.2873 36.3873 36.5287 36.6487 36.6910 36.8089 36.9185 37.1725 37.3643 37.4817 37.9403 38.0466 38.0972 38.3806 38.4821 38.6142 38.7646 38.8885 39.0466 39.2762 39.4907 39.6480 39.8177 39.9238 40.0877 40.2622 40.3734 40.4292 40.6337 40.7885 41.0128 41.1413 41.2120 41.2699 41.4965 41.5336 41.6702 41.9391 42.1352 42.1858 42.4173 42.4808 42.6867 42.8272 42.9761 43.0613 43.2718 43.3063 43.3867 43.4942 43.6215 43.6735 43.8584 44.1378 44.2271 44.2932 44.4586 44.5459 44.6719 44.9446 45.1116 45.2717 45.4572 45.4767 45.6818 45.7586 45.9318 46.1934 46.4343 46.5406 46.7162 46.8181 46.9566 47.0218 47.4745 47.6178 47.8205 47.9235 47.9905 48.3414 48.6380 48.7429 48.8260 48.9762 49.1720 49.4269 49.5113 49.7244 49.9478 50.0806 50.2489 50.5089 50.5370 50.8313 51.2431 51.3350 51.5843 51.6065 51.9349 52.4331 52.8119 53.0303 53.2787 53.5643 53.7591 54.0820 54.2972 54.8145 55.1097 55.2868 55.7078 56.2067 56.2883 56.3847 56.7208 56.7627 57.1714 57.4846 57.9832 58.0861 58.4586 58.5861 58.7257 58.8549 59.1183 59.2943 59.4254 59.5717 59.7514 60.0702 60.1690 60.3692 60.6054 60.8232 61.1235 61.2269 61.5289 61.7082 61.9616 62.2351 62.5509 62.6459 62.9499 63.1667 63.4696 63.6183 63.8435 64.2196 64.2326 64.5446 64.7872 65.1392 65.3913 65.5752 65.7075 66.0908 66.2585 66.4360 66.8594 67.0549 67.6813 67.7814 68.1422 68.2418 68.3747 68.6587 68.7715 69.1544 69.5123 70.2403 70.3432 70.5876 71.0124 71.1133 71.4143 71.5654 71.8576 72.2350 72.5113 72.5212 72.7879 73.0933 73.2128 73.3838 73.4880 73.9479 73.9816 74.0699 74.3747 74.5405 74.7454 75.0109 75.1871 75.2530 75.5185 75.6856 76.0492 76.0955 76.1972 76.2923 76.6059 76.7512 76.8729 77.1441 77.4152 77.7929 77.9064 78.3111 78.3679 78.4778 78.7597 79.0575 79.1289 79.3405 79.4755 79.6038 79.6904 79.9399 80.1872 80.4342 80.4735 80.6789 80.8282 80.9591 81.0779 81.3439 81.6056 81.6813 81.7309 81.9709 82.1848 82.3116 82.4157 82.5011 82.6377 82.8048 82.9042 83.2425 83.3320 83.4483 83.7758 83.8678 84.1666 84.2896 84.3793 84.5356 84.7124 84.8530 84.9413 85.2223 85.3241 85.5733 85.8008 85.9232 86.1146 86.1849 86.3492 86.4397 86.5246 86.6622 86.6890 86.9296 86.9912 87.1590 87.3972 87.5366 87.6040 87.7496 87.8961 88.0525 88.1950 88.2899 88.3623 88.5304 88.5866 88.7660 88.8188 88.9246 89.2160 89.4653 89.6310 89.6859 89.8288 89.8973 90.1738 90.3159 90.3989 90.6080 90.6386 90.7850 90.8391 90.9228 91.1044 91.1573 91.4201 91.7789 91.8590 91.9182 92.0947 92.1094 92.4327 92.5815 92.7463 92.9927 93.1705 93.3841 93.4057 93.5893 93.6690 93.7501 93.9889 94.1814 94.3104 94.5161 94.7854 94.8728 95.0646 95.2535 95.4247 95.4869 95.5675 95.8483 96.0123 96.2743 96.3392 96.5534 96.8403 96.8968 97.0338 97.1857 97.2326 97.7316 97.8566 98.1445 98.1804 98.2770 98.4569 98.6680 99.0790 99.1569 99.2209 99.5519 99.6445 99.7586 100.1733 100.2601 100.3585 100.4787 100.5360 100.8770 101.1003 101.1967 101.2783 101.3900 101.5706 101.8482 102.0014 102.1967 102.2281 102.3449 102.5042 102.6254 102.8403 102.9196 103.2601 103.3742 103.3918 103.6894 103.9128 104.0199 104.1544 104.4891 104.5669 104.6601 104.9141 105.4020 105.4494 105.6622 105.6728 105.8926 106.1054 106.1950 106.3476 106.3951 106.5912 106.8689 107.0706 107.2438 107.4172 107.5407 107.7227 107.7657 107.9272 108.1853 108.2975 108.3507 108.6238 108.6946 108.9901 109.0999 109.2491 109.3282 109.7618 109.8225 109.9487 110.0459 110.3488 110.4843 110.7183 110.8593 110.9344 111.2171 111.3174 111.3726 111.5692 111.7697 111.9742 112.0863 112.1256 112.4315 112.7293 112.7663 112.7940 113.1968 113.3716 113.5265 113.7423 113.7849 113.9944 114.1229 114.2841 114.4258 114.5756 114.6616 114.6869 114.8724 114.9850 115.3136 115.4903 115.5537 115.6344 115.7048 115.7471 115.9137 116.0535 116.2390 116.5060 116.6000 116.7112 116.9555 117.1511 117.2552 117.3772 117.6208 117.8295 118.0737 118.2284 118.3785 118.4047 118.6824 118.8403 118.9262 118.9676 119.1020 119.4311 119.4928 119.6684 120.0129 120.1786 120.3038 120.4479 120.5767 120.7260 120.8528 120.9542 121.3085 121.7179 121.7932 122.0254 122.1280 122.2119 122.4996 122.7843 122.9655 123.2689 123.5830 123.6895 123.8898 124.1563 124.2939 124.7099 124.8723 125.1317 125.2173 125.2917 125.7031 125.8611 126.1609 126.6499 126.7955 127.2521 127.4988 127.6419 127.7944 128.2581 128.3974 128.7924 128.9776 129.1139 129.2858 129.6046 129.8453 130.0946 130.5773 130.8305 130.9134 131.0897 131.1621 131.3382 131.4239 131.7076 131.8911 132.0334 132.2057 132.3819 132.8030 133.1296 133.2387 133.4970 133.8792 134.1498 134.1947 134.5426 134.7668 135.0154 135.1705 135.4919 135.5996 135.9148 136.0589 136.2031 136.4614 136.6349 136.9400 137.1198 137.1658 137.4200 137.6938 138.0247 138.2237 138.4102 138.5086 138.8940 139.2464 139.8927 140.0680 140.1738 140.6188 140.9351 141.1347 141.5411 141.5846 141.8641 141.9966 142.2350 142.9538 143.0947 143.6165 143.7080 144.1301 144.3456 144.5797 144.7331 145.5835 145.6733 145.7351 146.3154 146.3829 146.7803 146.9729 147.2561 147.8426 147.9356 148.2977 148.6119 148.6463 149.0208 149.1424 149.1503 149.2798 149.3692 149.6728 149.7694 150.0329 150.1651 150.2253 150.4437 150.5902 150.9183 151.1911 151.5613 151.7747 151.9461 152.2546 152.5385 152.5860 152.6654 152.8126 152.9886 153.2462 153.4103 153.7178 153.8518 154.2525 154.5322 154.6471 154.8495 155.2682 155.5632 155.7410 156.0699 156.3476 156.9024 157.1681 157.5485 157.7274 157.9231 158.0679 158.3287 158.4918 158.6875 158.9611 159.0286 159.4135 159.4387 159.5857 159.8003 160.3332 160.5307 161.2032 161.5218 162.5425 163.4329 164.7339 165.2329 165.9465 166.7377 167.5003 169.1829 169.5325 170.7796 171.5019 175.1531 175.7249 177.0724 177.5526 178.2706 180.9550 182.5804 187.2115 188.1911 189.6210 190.9425 195.1613 196.1184 197.4808 203.8428 206.7775 223.4900 224.2149 226.2299 226.3618 228.5066 296.4844 298.2093 311.3312 622.7199 630.9105 633.1526 634.0820 636.1015 636.6010 637.9333 640.3426 640.9247 642.4305 643.0276 644.3309 644.5731 646.6887 647.0138 647.1643 657.4912 701.4931 905.9078 1199.5029 1211.7406 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 -0.155086 -0.387782 -0.518181 0.013082 0.095238 -0.144838 -0.139901 -0.164898 -0.168673 0.110672 -0.083682 -0.086741 -0.099825 -0.018103 -0.197640 0.306541 -0.113688 -0.259131 -0.257708 -0.044652 -0.279432 0.089728 0.076031 0.096914 0.079859 0.134263 0.119035 0.143758 0.147487 0.070309 0.071516 0.108341 0.086771 0.158072 0.059432 0.072671 0.083800 0.086570 0.094700 0.095286 0.082248 0.089047 0.151429 0.139361 0.082301 0.094415 0.081082 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 17.1551 8.3878 8.5182 6.9869 5.9048 6.1448 6.1399 6.1649 6.1687 5.8893 6.0837 6.0867 6.0998 6.0181 6.1976 5.6935 6.1137 6.2591 6.2577 6.0447 6.2794 0.9103 0.9240 0.9031 0.9201 0.8657 0.8810 0.8562 0.8525 0.9297 0.9285 0.8917 0.9132 0.8419 0.9406 0.9273 0.9162 0.9134 0.9053 0.9047 0.9178 0.9110 0.8486 0.8606 0.9177 0.9056 0.9189 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 -0.1551 -0.3878 -0.5182 0.0131 0.0952 -0.1448 -0.1399 -0.1649 -0.1687 0.1107 -0.0837 -0.0867 -0.0998 -0.0181 -0.1976 0.3065 -0.1137 -0.2591 -0.2577 -0.0447 -0.2794 0.0897 0.0760 0.0969 0.0799 0.1343 0.1190 0.1438 0.1475 0.0703 0.0715 0.1083 0.0868 0.1581 0.0594 0.0727 0.0838 0.0866 0.0947 0.0953 0.0822 0.0890 0.1514 0.1394 0.0823 0.0944 0.0811 1.1217 1.9290 1.9740 2.9587 3.6749 3.7577 3.8389 3.8812 3.8998 3.8927 3.8087 3.7911 3.8722 3.8861 3.9653 4.1152 3.9060 3.9321 3.9198 3.9590 3.9287 1.0020 1.0153 1.0022 1.0039 0.9987 1.0153 0.9976 0.9955 1.0134 1.0197 0.9980 0.9700 0.9916 1.0087 1.0077 1.0036 1.0042 1.0045 1.0049 1.0032 1.0045 1.0082 1.0194 1.0010 1.0039 0.9987 1.1217 1.9290 1.9740 2.9587 3.6749 3.7577 3.8389 3.8812 3.8998 3.8927 3.8087 3.7911 3.8722 3.8861 3.9653 4.1152 3.9060 3.9321 3.9198 3.9590 3.9287 1.0020 1.0153 1.0022 1.0039 0.9987 1.0153 0.9976 0.9955 1.0134 1.0197 0.9980 0.9700 0.9916 1.0087 1.0077 1.0036 1.0042 1.0045 1.0049 1.0032 1.0045 1.0082 1.0194 1.0010 1.0039 0.9987 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9764 1.0034 0.9014 1.8454 0.9028 0.8577 1.2281 1.3315 1.3725 0.9249 1.3863 0.9282 1.3786 0.9386 0.9845 1.0432 0.9329 0.9861 1.0275 0.9688 1.0045 1.4265 0.9812 1.4247 0.9735 0.9423 0.9393 1.0076 1.0006 0.9718 1.0033 0.9868 0.9836 0.9320 1.0043 1.0051 0.9875 1.0008 0.9974 0.9957 0.9890 1.0019 0.9788 0.9845 0.9927 0.9962 0.9921 0 19 1 9 1 13 2 15 3 4 3 9 3 15 4 5 4 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 -0.027092772 -1329.014920341684 21.96875 -22.38468 -0.41594 -5.52116 4.86714 -0.65401 -16.34677 15.02995 -1.31682 1.52799 3.88384