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:-2.9273,1.5983,2.1914;2.2538,.5089,.119;.0595,2.589,1.5275;.0192,.4743,.7201;-.6054,-.5382,-.0722;-1.1665,-1.6475,.5768;-.5828,-.4363,-1.4694;-1.2118,-1.7659,2.0799;-.0435,.7584,-2.2137;1.3665,.2093,1.1574;-1.6851,-2.6733,-.2074;-1.1185,-1.4861,-2.2114;4.4417,.3594,-.8209;3.6005,.2111,.4297;-1.657,-2.5981,-1.5899;-.5445,1.68,.99;4.1087,-.6505,-1.9134;-2.5851,-2.1472,2.6223;-1.1358,1.5368,-2.9429;-2.0172,1.8433,.6654;4.9533,-.457,-3.1632;-.9025,-.83,2.5434;-.4806,-2.5145,2.3993;.6882,.4084,-2.9469;.4969,1.4313,-1.5522;1.4375,-.8506,1.4284;1.5783,.7974,2.0553;-2.1116,-3.5483,.267;-1.1026,-1.4312,-3.2937;5.4893,.2468,-.5273;4.3416,1.3791,-1.2061;3.6865,-.8134,.8191;3.9664,.8835,1.217;-2.0567,-3.4104,-2.1837;4.2577,-1.662,-1.5237;3.0511,-.5797,-2.1794;-2.8936,-3.1447,2.3099;-3.3493,-1.4422,2.2957;-2.5726,-2.141,3.7128;-1.6544,.9169,-3.675;-.7056,2.3844,-3.478;-1.8835,1.9287,-2.2525;-2.2029,2.8602,.3295;-2.4117,1.1438,-.0632;4.7917,.5287,-3.6028;4.7119,-1.1985,-3.9259;6.0187,-.5472,-2.9439; 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 1956.7530650606 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 2.749e-06 Time for diagonalization 2.582 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 [canigo1:111513] 3 more processes have sent help message help-mpi-btl-openib.txt / ib port not selected [canigo1:111513] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages [canigo1:111513] 3 more processes have sent help message help-mpi-btl-openib.txt / error in device init Time for construction of square roots 1.250 sec Total time needed 3.859 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:-2.9273,1.5983,2.1914;2.2538,.5089,.119;.0595,2.589,1.5275;.0192,.4743,.7201;-.6054,-.5382,-.0722;-1.1665,-1.6475,.5768;-.5828,-.4363,-1.4694;-1.2118,-1.7659,2.0799;-.0435,.7584,-2.2137;1.3665,.2093,1.1574;-1.6851,-2.6733,-.2074;-1.1185,-1.4861,-2.2114;4.4417,.3594,-.8209;3.6005,.2111,.4297;-1.657,-2.5981,-1.5899;-.5445,1.68,.99;4.1087,-.6505,-1.9134;-2.5851,-2.1472,2.6223;-1.1358,1.5368,-2.9429;-2.0172,1.8433,.6654;4.9533,-.457,-3.1632;-.9025,-.83,2.5434;-.4806,-2.5145,2.3993;.6882,.4084,-2.9469;.4969,1.4313,-1.5522;1.4375,-.8506,1.4284;1.5783,.7974,2.0553;-2.1116,-3.5483,.267;-1.1026,-1.4312,-3.2937;5.4893,.2468,-.5273;4.3416,1.3791,-1.2061;3.6865,-.8134,.8191;3.9664,.8835,1.217;-2.0567,-3.4104,-2.1837;4.2577,-1.662,-1.5237;3.0511,-.5797,-2.1794;-2.8936,-3.1447,2.3099;-3.3493,-1.4422,2.2957;-2.5726,-2.141,3.7128;-1.6544,.9169,-3.675;-.7056,2.3844,-3.478;-1.8835,1.9287,-2.2525;-2.2029,2.8602,.3295;-2.4117,1.1438,-.0632;4.7917,.5287,-3.6028;4.7119,-1.1985,-3.9259;6.0187,-.5472,-2.9439; 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 "1-OCTANOL" 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:-2.9273,1.5983,2.1914;2.2538,.5089,.119;.0595,2.589,1.5275;.0192,.4743,.7201;-.6054,-.5382,-.0722;-1.1665,-1.6475,.5768;-.5828,-.4363,-1.4694;-1.2118,-1.7659,2.0799;-.0435,.7584,-2.2137;1.3665,.2093,1.1574;-1.6851,-2.6733,-.2074;-1.1185,-1.4861,-2.2114;4.4417,.3594,-.8209;3.6005,.2111,.4297;-1.657,-2.5981,-1.5899;-.5445,1.68,.99;4.1087,-.6505,-1.9134;-2.5851,-2.1472,2.6223;-1.1358,1.5368,-2.9429;-2.0172,1.8433,.6654;4.9533,-.457,-3.1632;-.9025,-.83,2.5434;-.4806,-2.5145,2.3993;.6882,.4084,-2.9469;.4969,1.4313,-1.5522;1.4375,-.8506,1.4284;1.5783,.7974,2.0553;-2.1116,-3.5483,.267;-1.1026,-1.4312,-3.2937;5.4893,.2468,-.5273;4.3416,1.3791,-1.2061;3.6865,-.8134,.8191;3.9664,.8835,1.217;-2.0567,-3.4104,-2.1837;4.2577,-1.662,-1.5237;3.0511,-.5797,-2.1794;-2.8936,-3.1447,2.3099;-3.3493,-1.4422,2.2957;-2.5726,-2.141,3.7128;-1.6544,.9169,-3.675;-.7056,2.3844,-3.478;-1.8835,1.9287,-2.2525;-2.2029,2.8602,.3295;-2.4117,1.1438,-.0632;4.7917,.5287,-3.6028;4.7119,-1.1985,-3.9259;6.0187,-.5472,-2.9439; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2756 GEPOL Volume 2336.8733 GEPOL Surface-area 1306.4644 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.9s) Overall time for CPCM initialization 2.0s -1328.99962306 1956.75306506 -3285.75268812 -5704.93899970 2419.18631158 -0.02617609 -2653.26301271 1324.26338965 2.00357650 83.999972356608 83.999972356608 167.999944713215 -107.420324076968 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 -2765.1235 -523.5944 -522.8366 -393.6309 -282.9787 -281.7961 -281.3823 -280.8287 -280.6919 -280.0819 -280.0758 -279.7187 -279.5894 -279.5876 -279.5316 -279.4961 -279.2769 -279.2160 -279.1628 -279.1228 -279.0017 -260.3855 -199.2268 -198.9815 -198.9770 -32.2810 -31.6963 -29.2403 -26.7131 -26.6489 -25.0609 -24.7960 -24.1778 -23.3929 -23.1483 -22.6043 -22.4634 -21.2186 -20.5287 -20.3738 -19.9213 -19.6343 -18.6124 -18.2448 -18.0532 -17.3042 -16.9047 -16.6968 -16.0160 -15.8724 -15.6356 -15.1770 -15.0102 -14.9118 -14.6555 -14.5618 -14.5250 -14.3673 -14.2060 -14.0236 -13.8710 -13.4711 -13.2690 -12.9865 -12.9208 -12.8050 -12.6604 -12.5366 -12.3975 -12.1073 -11.8737 -11.8190 -11.5106 -11.4794 -11.4025 -11.2781 -11.2325 -11.1338 -10.8756 -10.2746 -9.9061 -9.7850 -9.1142 -8.9141 1.2427 1.6034 1.8200 3.0183 3.4313 3.6315 3.7353 4.0535 4.0732 4.2296 4.2681 4.4695 4.6718 4.7228 4.8918 5.1144 5.1357 5.3063 5.3560 5.4886 5.5798 5.6534 5.7776 5.8675 5.9549 6.1297 6.2915 6.3886 6.4929 6.5151 6.6397 6.6974 6.7959 6.8726 7.0534 7.1764 7.2061 7.2553 7.5506 7.6718 7.7922 7.9045 8.0269 8.2501 8.2921 8.3583 8.5401 8.7024 8.8247 8.9402 8.9985 9.0773 9.1998 9.3992 9.5444 9.6761 9.7352 9.8480 9.9702 10.1658 10.3100 10.4656 10.6729 10.7777 10.8205 10.8846 11.2122 11.2671 11.4209 11.4987 11.7533 11.8391 11.9183 12.1137 12.2424 12.3428 12.4301 12.5572 12.6050 12.6332 12.7512 12.8635 13.0639 13.1557 13.2698 13.3261 13.4831 13.5780 13.6924 13.7685 13.8851 13.9435 14.1125 14.1848 14.2799 14.3840 14.4261 14.4931 14.5397 14.6117 14.6935 14.7587 14.9050 15.0621 15.1552 15.1953 15.2361 15.3002 15.3458 15.5146 15.6591 15.7324 15.8425 15.9081 15.9826 16.0025 16.1145 16.2432 16.2925 16.4366 16.6220 16.8062 16.9187 17.0685 17.2931 17.4302 17.4541 17.5325 17.7139 17.9035 17.9822 18.1666 18.3199 18.4154 18.7030 18.8350 18.9419 19.1124 19.3485 19.4593 19.6335 19.8695 20.0107 20.3595 20.4302 20.5607 20.7216 20.8914 21.0486 21.1023 21.2143 21.3299 21.5289 21.8724 22.0053 22.0501 22.3218 22.5632 22.7387 22.9817 23.1484 23.2107 23.3557 23.5143 23.7050 23.9211 24.1792 24.4130 24.4954 24.6908 24.7771 25.0973 25.2263 25.3568 25.4756 25.4849 25.5679 25.7575 26.0003 26.1235 26.2082 26.3642 26.6106 26.6786 27.0011 27.1284 27.2747 27.4896 27.7747 27.8085 27.9484 28.0674 28.2281 28.5124 28.7780 28.9041 29.0084 29.0639 29.2484 29.3733 29.5250 29.6569 29.7956 29.9125 29.9985 30.1208 30.2656 30.3201 30.4166 30.7198 30.8473 30.9162 31.1357 31.2916 31.3082 31.4615 31.5540 31.7186 31.8553 32.1599 32.4693 32.5081 32.6444 32.7227 32.8563 33.0830 33.1790 33.3339 33.4402 33.7515 33.8029 34.0541 34.2308 34.3190 34.5657 34.7580 34.8163 34.8774 35.1414 35.2312 35.3759 35.5333 35.5485 35.6983 35.8885 35.9624 36.2572 36.4166 36.5241 36.6685 36.8073 37.1123 37.1440 37.3081 37.4069 37.6043 37.6213 37.7592 38.0390 38.1384 38.3601 38.5317 38.8661 39.0950 39.1815 39.3522 39.3730 39.4907 39.9502 40.0468 40.1177 40.2035 40.3176 40.5610 40.6428 40.7309 40.9246 41.3118 41.4809 41.5860 41.6357 41.7338 41.8884 41.9762 42.2319 42.2772 42.3913 42.4351 42.6048 42.6521 42.7948 42.9120 43.0864 43.0994 43.2830 43.3241 43.5275 43.5460 43.7149 43.8957 44.0365 44.1731 44.3696 44.5453 44.6336 44.7922 44.9688 45.0458 45.3193 45.3919 45.4419 45.6928 45.7993 45.9911 46.2935 46.4722 46.5714 46.6868 46.9398 46.9913 47.1327 47.3154 47.6298 47.7233 48.0120 48.2031 48.4125 48.6099 48.8112 48.9589 49.3091 49.5504 49.5761 49.6677 49.7788 49.8930 50.4301 50.5043 50.7314 51.0622 51.2150 51.5554 51.8126 51.8850 52.3295 52.3797 52.6373 53.0501 53.4532 53.5224 53.8693 54.3227 54.7130 55.0276 55.1856 55.3996 55.8956 56.3775 56.5120 56.6440 56.8074 57.2198 57.6340 57.6945 57.9996 58.2255 58.3350 58.4364 58.6894 58.7461 59.1116 59.3032 59.4431 59.5437 59.9003 60.0271 60.1848 60.4215 60.9072 60.9652 61.3861 61.5521 61.6187 62.0190 62.1454 62.2205 62.2532 62.6413 62.9434 63.1226 63.2851 63.5108 63.8621 64.0163 64.1272 64.4778 64.7667 65.0989 65.1721 65.7015 65.8929 66.1525 66.4454 66.7167 67.1044 67.1927 67.4373 67.8482 68.2706 68.4471 68.6382 68.7503 69.2334 69.6216 69.7141 70.0963 70.2199 70.8610 71.1214 71.2128 71.6538 71.9382 72.0664 72.1796 72.3000 72.5416 72.8349 73.0762 73.2333 73.4039 73.6600 73.7844 74.0966 74.1423 74.2522 74.3822 74.5482 74.9781 75.1438 75.3289 75.8786 75.9693 76.1662 76.2038 76.4236 76.7378 76.9046 77.0151 77.1848 77.5213 77.7087 77.8524 78.0621 78.2740 78.4109 78.5407 78.8613 79.1226 79.1568 79.3660 79.6467 79.7069 79.7696 79.9755 80.2242 80.4857 80.5056 80.7027 80.8349 80.9546 80.9669 81.2981 81.4869 81.6647 81.6938 81.8439 81.8799 82.0366 82.2533 82.4705 82.6858 82.8460 82.9516 83.1456 83.3592 83.4229 83.8150 83.9334 84.0954 84.2043 84.6791 84.7643 84.8406 85.0361 85.1797 85.3662 85.6007 85.6781 85.7913 85.8373 86.0027 86.0651 86.2818 86.3147 86.4715 86.5766 86.7799 86.9195 87.0306 87.0813 87.3174 87.4483 87.6022 87.6469 87.7104 88.0852 88.1880 88.3063 88.3289 88.4717 88.7192 88.8871 89.0007 89.0129 89.1944 89.3826 89.5401 89.7800 89.8659 90.0200 90.1996 90.3102 90.5488 90.5914 90.8051 90.8275 90.8857 91.0373 91.2854 91.3194 91.5446 91.6026 91.6522 91.7349 91.9906 92.2674 92.3984 92.5428 92.6913 92.8149 92.9795 93.1466 93.3275 93.4539 93.6169 93.7702 94.1385 94.1934 94.4173 94.5972 94.7754 94.8483 95.0541 95.1369 95.2341 95.5035 95.6271 95.7653 96.1972 96.4610 96.5300 96.7438 96.8657 96.9883 97.0831 97.4046 97.5314 97.9478 97.9642 98.0794 98.3251 98.4198 98.5052 98.9751 99.0622 99.1032 99.2870 99.4688 99.5504 99.7255 100.0943 100.2360 100.4464 100.6223 100.7594 100.9682 101.0864 101.2148 101.2779 101.3665 101.5554 101.8025 101.8327 102.0422 102.1150 102.1679 102.4473 102.6184 102.7846 103.0180 103.1404 103.3305 103.5154 103.5941 103.8233 104.0107 104.1413 104.2363 104.7031 104.8821 104.9564 105.0263 105.2469 105.3450 105.5719 105.6424 106.0549 106.3077 106.3842 106.4366 106.6338 106.8434 107.0307 107.3056 107.6258 107.7933 107.8680 107.8981 108.1265 108.1815 108.4063 108.5864 108.6337 108.9247 108.9648 109.1109 109.3853 109.5003 109.6115 109.7415 109.7737 110.0483 110.1123 110.5225 110.8329 110.9962 111.2614 111.4366 111.6232 111.6660 111.7853 111.9356 112.1949 112.3500 112.3853 112.6099 112.8112 113.0009 113.0754 113.2426 113.3556 113.5919 113.7035 113.9680 114.0144 114.1060 114.2237 114.3215 114.5286 114.6205 114.7553 114.8434 115.1544 115.2134 115.2375 115.3407 115.4838 115.6934 115.9556 116.0884 116.2529 116.4352 116.6479 116.8055 116.8906 117.0310 117.3491 117.4181 117.5773 117.6710 117.8180 117.9812 118.0467 118.2730 118.4047 118.6014 118.7557 118.8456 118.9969 119.0478 119.4136 119.6481 119.7706 119.8339 119.9988 120.1219 120.3071 120.3855 120.6967 120.7430 120.8365 121.1105 121.3607 121.6521 121.9218 122.0895 122.3033 122.4210 122.4727 122.8594 122.9638 123.2343 123.4597 123.8192 123.9261 124.0437 124.3651 124.5479 124.7363 124.8507 125.1872 125.4798 125.9869 126.7162 126.9477 127.1757 127.3270 127.6196 127.6778 127.9827 128.3090 128.4089 128.6932 128.8233 129.2055 129.2775 129.6350 129.8077 130.0538 130.2937 130.7686 130.9690 131.0761 131.3236 131.4720 131.5881 131.9858 132.0268 132.2002 132.3369 132.4245 132.8392 133.1435 133.2893 133.4636 133.9645 134.0839 134.1286 134.6309 134.9565 135.1291 135.3972 135.6365 135.8413 135.9093 136.1196 136.4539 136.7734 136.9064 137.0843 137.1372 137.3194 137.4669 137.6694 138.1792 138.2081 138.3980 138.5047 139.1580 139.3671 139.7058 140.1422 140.2734 140.9210 141.0710 141.1898 141.5682 141.6813 141.9566 142.3431 142.7846 143.1089 143.5411 143.7707 144.3587 144.9621 145.0208 145.2346 145.3990 145.6885 145.9456 145.9617 146.2852 146.3799 146.5997 147.1181 147.1936 147.6572 148.2965 148.4044 148.4837 148.7464 148.9310 149.0367 149.2540 149.3348 149.3992 149.4266 149.7088 149.7937 149.9129 150.1709 150.2623 150.5294 150.7285 151.3321 151.8333 152.0251 152.2515 152.3883 152.5004 152.8986 152.9828 153.2589 153.2967 153.4694 153.8090 153.9014 154.0181 154.1517 154.5299 154.8003 155.1642 155.1813 155.2844 155.9259 156.0639 156.4450 156.7170 157.1232 157.2695 157.5547 158.2881 158.2962 158.4426 158.7378 158.9156 159.1783 159.3412 159.6327 159.7972 159.8941 160.3284 160.4081 160.7427 160.8448 161.5045 162.8691 164.7309 165.2131 165.8882 167.0076 167.3214 169.1214 169.6267 171.1843 171.6629 175.1793 176.4691 177.5000 177.6948 178.3951 180.8246 182.4725 187.7365 188.9315 189.7443 191.4202 194.5909 196.0760 197.3922 205.4112 206.2472 223.0663 223.7256 225.8940 226.0552 227.9179 296.6982 298.0641 311.4075 622.2367 632.0052 633.0096 634.3214 636.0619 636.3107 636.8967 639.1788 641.5462 642.5090 642.9439 643.7518 644.8659 646.1104 646.7273 647.0177 657.3749 699.4815 906.2478 1199.1119 1211.5178 -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 -0.152939 -0.350985 -0.481935 -0.030752 0.128710 -0.062024 -0.181681 -0.197346 -0.181336 0.108597 -0.078048 -0.075500 -0.114749 -0.001742 -0.194509 0.324116 -0.062169 -0.261102 -0.259752 -0.096533 -0.279489 0.079849 0.100186 0.094358 0.081998 0.124791 0.102597 0.141832 0.142655 0.068588 0.064111 0.077867 0.095127 0.156075 0.057913 0.044366 0.089143 0.073585 0.095534 0.085595 0.095672 0.084644 0.155858 0.140984 0.079597 0.089131 0.079109 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 17.1529 8.3510 8.4819 7.0308 5.8713 6.0620 6.1817 6.1973 6.1813 5.8914 6.0780 6.0755 6.1147 6.0017 6.1945 5.6759 6.0622 6.2611 6.2598 6.0965 6.2795 0.9202 0.8998 0.9056 0.9180 0.8752 0.8974 0.8582 0.8573 0.9314 0.9359 0.9221 0.9049 0.8439 0.9421 0.9556 0.9109 0.9264 0.9045 0.9144 0.9043 0.9154 0.8441 0.8590 0.9204 0.9109 0.9209 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 -0.1529 -0.3510 -0.4819 -0.0308 0.1287 -0.0620 -0.1817 -0.1973 -0.1813 0.1086 -0.0780 -0.0755 -0.1147 -0.0017 -0.1945 0.3241 -0.0622 -0.2611 -0.2598 -0.0965 -0.2795 0.0798 0.1002 0.0944 0.0820 0.1248 0.1026 0.1418 0.1427 0.0686 0.0641 0.0779 0.0951 0.1561 0.0579 0.0444 0.0891 0.0736 0.0955 0.0856 0.0957 0.0846 0.1559 0.1410 0.0796 0.0891 0.0791 1.1248 1.9506 2.0352 3.0198 3.6293 3.7566 3.8349 3.8663 3.8791 3.9075 3.8014 3.8058 3.9121 3.9255 3.9766 4.0899 3.8581 3.9236 3.9289 3.9756 3.9475 1.0190 0.9986 0.9974 1.0300 0.9831 1.0064 0.9987 0.9969 1.0142 1.0156 0.9906 0.9967 0.9923 1.0108 1.0137 1.0048 1.0181 1.0044 1.0039 1.0048 1.0045 1.0036 1.0106 1.0009 1.0037 1.0009 1.1248 1.9506 2.0352 3.0198 3.6293 3.7566 3.8349 3.8663 3.8791 3.9075 3.8014 3.8058 3.9121 3.9255 3.9766 4.0899 3.8581 3.9236 3.9289 3.9756 3.9475 1.0190 0.9986 0.9974 1.0300 0.9831 1.0064 0.9987 0.9969 1.0142 1.0156 0.9906 0.9967 0.9923 1.0108 1.0137 1.0048 1.0181 1.0044 1.0039 1.0048 1.0045 1.0036 1.0106 1.0009 1.0037 1.0009 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9979 0.9840 0.9357 1.9088 0.9123 0.9343 1.1988 1.3614 1.3874 0.9061 1.3830 0.9029 1.3812 0.9367 1.0447 0.9764 0.9366 0.9929 1.0321 0.9822 0.9639 1.4204 0.9756 1.4347 0.9781 0.9844 0.9356 0.9956 0.9988 0.9816 0.9849 0.9840 0.9465 0.9412 0.9995 1.0034 0.9996 0.9914 0.9981 1.0001 0.9973 0.9883 0.9804 0.9975 0.9954 1.0001 0.9953 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 -0.025952722 -1329.025575780223 22.65926 -22.36947 0.28979 -11.46396 9.60264 -1.86132 -17.97114 16.92791 -1.04323 2.15333 5.47332