Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 307.6690999999998 AuxInfo=1/0/N:23,21,22,8,9,19,20,6,7,13,14,16,17,10,12,18,15,5,11,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.3,23.1/rA:44nClO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s3;s2s3s4;s10;s12;s12;s4;s13;s14;s1s16s17;s15;s15;s19;s20;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:1.784,4.9803,-.6246;-.6227,-2.788,-.869;-1.5134,-.9323,.095;.7196,-1.4537,.3911;-2.845,-1.245,-.4151;-3.6243,-.0142,-.9512;-3.7667,-1.8891,.6367;-4.9359,.0283,-.162;-5.1652,-1.4245,.2483;-1.395,.1435,1.055;-.4846,-1.79,-.1725;-.5899,1.34,.5949;-.1493,2.2558,1.5468;-.2785,1.5675,-.7402;1.9591,-2.0711,.2077;.575,3.3788,1.1828;.4491,2.6862,-1.1224;.8694,3.5844,-.1565;2.1509,-3.3592,-.2962;3.0807,-1.3276,.5923;3.4384,-3.8674,-.4134;4.3559,-1.8508,.4771;4.5476,-3.128,-.0331;-2.7062,-1.945,-1.2341;-3.8273,-.1572,-2.0138;-3.0609,.9163,-.8721;-3.5237,-1.5123,1.6349;-3.6539,-2.9738,.6668;-5.7609,.4513,-.7367;-4.819,.6445,.7343;-5.8894,-1.5333,1.0571;-5.5375,-2.003,-.6022;-.9926,-.2228,2.0057;-2.4025,.4843,1.2996;.7887,-.5728,.876;-.3702,2.0915,2.5951;-.595,.8686,-1.5039;.9096,4.0788,1.9366;.6864,2.8462,-2.1656;1.3163,-3.9725,-.5919;2.9493,-.3246,.9836;3.5665,-4.8674,-.8084;5.2034,-1.2508,.7832;5.5439,-3.5386,-.1308; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1360 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 174 Dim 1018 ENuc 2000.8280067956 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 7.103e-06 Time for diagonalization 0.365 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.172 sec Total time needed 0.544 sec 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 307.6690999999998 AuxInfo=1/0/N:23,21,22,8,9,19,20,6,7,13,14,16,17,10,12,18,15,5,11,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.3,23.1/rA:44nClO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s3;s2s3s4;s10;s12;s12;s4;s13;s14;s1s16s17;s15;s15;s19;s20;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:1.784,4.9803,-.6246;-.6227,-2.788,-.869;-1.5134,-.9323,.095;.7196,-1.4537,.3911;-2.845,-1.245,-.4151;-3.6243,-.0142,-.9512;-3.7667,-1.8891,.6367;-4.9359,.0283,-.162;-5.1652,-1.4245,.2483;-1.395,.1435,1.055;-.4846,-1.79,-.1725;-.5899,1.34,.5949;-.1493,2.2558,1.5468;-.2785,1.5675,-.7402;1.9591,-2.0711,.2077;.575,3.3788,1.1828;.4491,2.6862,-1.1224;.8694,3.5844,-.1565;2.1509,-3.3592,-.2962;3.0807,-1.3276,.5923;3.4384,-3.8674,-.4134;4.3559,-1.8508,.4771;4.5476,-3.128,-.0331;-2.7062,-1.945,-1.2341;-3.8273,-.1572,-2.0138;-3.0609,.9163,-.8721;-3.5237,-1.5123,1.6349;-3.6539,-2.9738,.6668;-5.7609,.4513,-.7367;-4.8191,.6445,.7343;-5.8894,-1.5333,1.0571;-5.5375,-2.003,-.6022;-.9926,-.2228,2.0057;-2.4025,.4843,1.2996;.7887,-.5728,.876;-.3702,2.0915,2.5951;-.595,.8686,-1.5039;.9096,4.0788,1.9366;.6864,2.8462,-2.1656;1.3163,-3.9725,-.5919;2.9493,-.3246,.9836;3.5665,-4.8674,-.8084;5.2034,-1.2508,.7832;5.5439,-3.5386,-.1308; 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" 307.6690999999998 AuxInfo=1/0/N:23,21,22,8,9,19,20,6,7,13,14,16,17,10,12,18,15,5,11,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.3,23.1/rA:44nClO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s3;s2s3s4;s10;s12;s12;s4;s13;s14;s1s16s17;s15;s15;s19;s20;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:1.784,4.9803,-.6246;-.6227,-2.788,-.869;-1.5134,-.9323,.095;.7196,-1.4537,.3911;-2.845,-1.245,-.4151;-3.6243,-.0142,-.9512;-3.7667,-1.8891,.6367;-4.9359,.0283,-.162;-5.1652,-1.4245,.2483;-1.395,.1435,1.055;-.4846,-1.79,-.1725;-.5899,1.34,.5949;-.1493,2.2558,1.5468;-.2785,1.5675,-.7402;1.9591,-2.0711,.2077;.575,3.3788,1.1828;.4491,2.6862,-1.1224;.8694,3.5844,-.1565;2.1509,-3.3592,-.2962;3.0807,-1.3276,.5923;3.4384,-3.8674,-.4134;4.3559,-1.8508,.4771;4.5476,-3.128,-.0331;-2.7062,-1.945,-1.2341;-3.8273,-.1572,-2.0138;-3.0609,.9163,-.8721;-3.5237,-1.5123,1.6349;-3.6539,-2.9738,.6668;-5.7609,.4513,-.7367;-4.819,.6445,.7343;-5.8894,-1.5333,1.0571;-5.5375,-2.003,-.6022;-.9926,-.2228,2.0057;-2.4025,.4843,1.2996;.7887,-.5728,.876;-.3702,2.0915,2.5951;-.595,.8686,-1.5039;.9096,4.0788,1.9366;.6864,2.8462,-2.1656;1.3163,-3.9725,-.5919;2.9493,-.3246,.9836;3.5665,-4.8674,-.8084;5.2034,-1.2508,.7832;5.5439,-3.5386,-.1308; 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 2489 GEPOL Volume 2376.4558 GEPOL Surface-area 1313.2498 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1381.74128142 2000.82800680 -3382.56928822 -5860.95337886 2478.38409064 -0.02926149 -2758.59574500 1376.85446358 2.00354926 87.000092706549 87.000092706549 174.000185413099 -112.745828838193 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.2759 -522.2783 -393.3111 -393.1432 -283.2157 -281.4826 -281.0879 -280.7774 -280.4091 -280.2335 -280.0618 -280.0471 -279.9709 -279.9493 -279.7056 -279.6676 -279.6532 -279.5451 -279.4937 -279.2747 -279.2249 -279.2194 -279.2133 -260.5488 -199.3811 -199.1499 -199.1423 -32.0206 -29.1426 -28.6465 -27.6845 -26.3886 -26.2591 -25.7244 -24.0086 -23.8706 -23.5543 -23.4948 -22.3720 -22.2855 -21.8161 -20.2676 -19.9961 -19.7324 -19.1813 -18.6589 -18.4557 -18.0153 -17.6835 -17.1944 -16.8077 -16.3823 -15.8845 -15.7427 -15.6873 -15.2861 -15.2426 -14.9770 -14.5544 -14.4773 -14.4157 -14.3838 -14.2279 -13.9928 -13.8263 -13.7618 -13.5190 -13.1468 -12.5219 -12.4310 -12.3315 -12.2499 -11.9962 -11.8626 -11.7838 -11.6538 -11.5168 -11.2374 -11.2123 -11.1374 -11.0727 -10.0513 -9.6607 -9.3717 -9.2405 -8.8685 -8.1973 1.3224 1.4102 1.7269 1.7491 3.0252 3.1782 3.5645 3.6332 3.9430 4.0662 4.1522 4.3660 4.5332 4.6314 4.9116 4.9404 5.0739 5.1224 5.2162 5.3048 5.4492 5.4756 5.5683 5.7530 5.9691 6.0334 6.1058 6.2476 6.4758 6.6276 6.7909 6.8320 6.9162 7.0009 7.2067 7.4295 7.5214 7.5858 7.6905 7.8733 7.9821 8.0862 8.1340 8.2441 8.3388 8.4729 8.5604 8.6654 8.7157 8.8686 8.9107 8.9619 9.1730 9.3541 9.4322 9.5400 9.6263 9.7977 9.9872 10.0525 10.1181 10.2436 10.4037 10.4540 10.6434 10.8551 10.8895 11.0859 11.1856 11.3085 11.4450 11.5873 11.6615 11.9337 11.9636 12.0895 12.1104 12.1530 12.2652 12.4079 12.4246 12.6679 12.7538 12.9275 12.9754 13.1127 13.2684 13.3107 13.4302 13.4952 13.6066 13.6763 13.8479 13.8558 13.9286 14.0210 14.0522 14.1434 14.2601 14.2911 14.3063 14.3445 14.4978 14.5399 14.6178 14.7682 14.9144 14.9514 15.0863 15.2900 15.3595 15.4196 15.4846 15.6113 15.8167 15.8280 16.0538 16.1416 16.1719 16.2968 16.3321 16.5496 16.7018 16.8377 17.0254 17.1781 17.2697 17.3596 17.6258 17.8075 18.0212 18.0681 18.0805 18.2352 18.4444 18.8437 19.0669 19.1232 19.3330 19.4130 19.5610 19.6740 19.7864 19.9778 20.1135 20.1781 20.2834 20.4778 20.5346 20.8460 20.9111 21.1338 21.3080 21.4211 21.4335 21.7746 21.8218 21.9828 22.0206 22.2254 22.2476 22.4118 22.4820 22.8161 22.8535 23.0484 23.2352 23.3473 23.5738 23.7013 23.8803 23.9735 24.3321 24.4350 24.6414 24.8617 25.0636 25.1704 25.2503 25.4333 25.6144 25.6848 25.8007 25.9824 26.1330 26.3112 26.3688 26.6611 26.9577 27.0074 27.1468 27.2217 27.3685 27.5328 27.6306 27.9007 28.0747 28.1965 28.5762 28.7164 28.7892 28.9688 29.0584 29.0990 29.2801 29.5024 29.6005 29.6822 29.8668 29.9572 30.0575 30.5205 30.5831 30.7466 30.8628 30.9447 31.0429 31.2061 31.4451 31.6381 31.8185 31.9253 31.9798 32.1998 32.3693 32.5280 32.6937 32.8005 32.9690 33.1115 33.2115 33.4046 33.6074 33.6675 33.8080 34.2435 34.3689 34.4882 34.7057 34.8340 35.0131 35.0663 35.3245 35.5068 35.6071 35.6165 36.0214 36.1061 36.2164 36.3965 36.5423 36.6506 36.7361 37.0289 37.1649 37.2095 37.2466 37.4485 37.7229 37.7809 37.9876 38.0831 38.3153 38.4230 38.4703 38.6303 38.7065 38.7803 39.0864 39.1842 39.2474 39.4542 39.5603 39.7127 40.0232 40.0977 40.2512 40.3089 40.4855 40.5799 40.7296 40.8661 41.1030 41.2087 41.6046 41.8614 41.9733 42.0518 42.0899 42.2793 42.4218 42.5353 42.7787 42.9265 43.0350 43.2015 43.3591 43.4914 43.6508 43.7752 43.9550 43.9713 44.1858 44.3070 44.5066 44.5607 44.8400 44.9585 45.0360 45.1428 45.3883 45.5738 45.7656 45.9898 46.0987 46.4315 46.4845 46.8135 46.9508 47.1545 47.3045 47.3799 47.5755 47.8572 47.9318 48.1754 48.2462 48.4552 48.5256 48.8355 49.0014 49.0564 49.2414 49.3880 49.5571 49.8660 49.8985 50.1189 50.3326 50.3626 50.6483 50.8607 51.0304 51.4495 51.5485 51.7023 51.8380 51.9744 52.1373 52.4027 52.6167 52.7333 52.8437 53.0130 53.2127 53.5838 53.6716 54.0310 54.4355 54.6983 54.9709 55.1136 55.5389 55.7956 56.0661 56.1658 56.5466 56.7095 56.7954 57.2959 57.4074 57.5823 57.7599 58.0919 58.2373 58.4187 58.8825 59.0302 59.1946 59.4912 59.7648 59.8482 59.9229 60.2775 60.5345 60.9813 61.0831 61.2095 61.6879 61.9805 62.0623 62.5577 62.8389 63.0080 63.2151 63.6043 63.7182 63.9025 64.0493 64.6177 64.7151 64.8267 65.0831 65.2615 65.3851 65.9149 66.0264 66.2864 66.3648 66.7691 67.0790 67.2414 67.3102 67.4876 67.6395 68.2035 68.2722 68.4810 68.7929 68.9486 69.3850 69.6116 69.8455 70.0662 70.5533 70.8085 71.1046 71.5320 71.7786 72.1303 72.4956 72.7886 72.8439 73.1497 73.4300 73.9825 74.1017 74.2216 74.4902 74.7152 74.9717 75.3601 75.4664 75.5190 76.0732 76.2011 76.2517 76.4196 76.6343 76.9410 77.2770 77.3792 77.5515 77.6489 77.7074 77.9204 77.9760 78.2136 78.3934 78.4642 78.5585 78.6814 79.0114 79.2323 79.3819 79.5335 79.5976 79.8150 79.8361 80.0871 80.2204 80.4716 80.5858 80.7081 81.1063 81.2780 81.6262 81.7459 81.8151 81.8908 82.1030 82.2393 82.3124 82.6423 82.6942 82.7233 82.8857 83.2704 83.4225 83.5742 83.6906 83.8559 83.9928 84.3297 84.4052 84.5641 84.8299 84.9733 85.1301 85.1595 85.4121 85.4961 85.6900 85.7732 85.8525 86.1024 86.2558 86.3413 86.4253 86.5513 86.6910 86.8667 87.1728 87.2195 87.3819 87.5070 87.7165 87.7639 87.9681 88.0683 88.2413 88.4489 88.5303 88.6943 88.7155 88.8262 89.0361 89.0733 89.2424 89.4457 89.5184 89.6666 89.7011 89.7676 89.9115 90.2109 90.3896 90.4677 90.7060 90.9392 90.9773 91.0850 91.2106 91.4056 91.4986 91.6907 91.9101 91.9878 92.1786 92.2482 92.3417 92.4962 92.6005 92.7629 92.9951 93.1712 93.2765 93.4212 93.4656 93.5542 93.6394 93.7264 93.8438 94.2104 94.2848 94.4136 94.6686 94.8187 94.9081 94.9803 95.1513 95.3945 95.5763 95.5944 95.9102 96.0178 96.1945 96.2790 96.3713 96.6671 96.8865 97.2416 97.3668 97.4882 97.6772 97.8683 97.9641 98.2921 98.3509 98.4945 98.6542 98.7102 98.8424 98.9358 99.2360 99.4503 99.6148 99.7948 99.9322 100.2225 100.2443 100.4215 100.6140 100.7094 100.8578 101.0186 101.4517 101.4959 102.0052 102.1383 102.3379 102.6374 102.7453 102.9703 103.0519 103.2134 103.4437 103.5063 103.5641 103.6519 104.0658 104.2690 104.5138 104.8727 105.1056 105.3081 105.5008 105.5839 105.6410 105.6637 105.7789 105.8724 106.0065 106.1746 106.2813 106.4855 106.5699 106.7811 106.9921 107.0197 107.1949 107.2887 107.3627 107.5527 107.7054 108.0433 108.1414 108.1678 108.3585 108.6616 108.6951 108.9337 109.1520 109.2840 109.3257 109.5314 109.7538 109.9169 110.0806 110.3262 110.3810 110.6608 110.8386 110.9352 111.5423 111.6111 111.9067 111.9808 112.3126 112.5562 112.5880 112.7223 113.0151 113.1926 113.2064 113.5614 113.9945 114.0877 114.3614 114.4129 114.5253 114.7395 114.8981 115.0965 115.4434 115.4606 115.5737 115.8329 116.2175 116.3379 116.4007 116.7435 116.9512 117.1246 117.1784 117.2556 117.4765 117.6291 117.7629 117.8372 118.0192 118.1971 118.3047 118.4421 118.6102 118.6973 118.7893 118.8126 119.0756 119.1668 119.3734 119.5683 119.6601 119.9076 119.9900 120.0396 120.2366 120.4224 120.5409 120.6279 120.7748 121.0879 121.2366 121.5618 121.6343 121.8359 121.9765 122.1761 122.4460 122.9692 123.1017 123.4258 123.6203 124.1135 124.1896 124.4594 124.6400 125.0314 125.4202 125.8938 126.1585 126.4647 126.5192 126.6770 126.8144 127.0270 127.2112 127.4299 127.7574 128.0193 128.2689 128.5577 128.8402 128.9676 129.3174 129.4021 129.6508 130.0614 130.1291 130.5076 130.7959 130.9610 131.1199 131.1965 131.5006 131.5768 131.7470 131.9136 132.0435 132.1026 132.2410 132.5832 132.6187 132.9540 133.3361 133.4066 133.5546 133.8584 133.9279 134.1955 134.5310 134.7644 135.1460 135.3075 135.4447 135.7542 135.8699 136.4232 136.7320 136.9285 136.9867 137.3806 137.5256 138.0265 138.2945 138.4310 138.6407 138.7704 139.0170 139.1476 139.4797 139.7075 139.8798 140.1149 140.4884 140.7234 141.2030 141.6832 141.9390 142.2140 142.5641 142.6015 143.2503 143.3035 143.6637 144.3153 144.5398 144.6460 144.7932 145.1955 145.4918 145.7174 146.3350 146.6769 146.9422 147.1898 147.5548 147.9146 147.9731 148.2811 148.3295 148.5070 148.6203 148.9250 149.5346 149.6391 150.1099 150.1500 150.5062 150.8407 150.9654 151.3419 151.6775 151.9520 152.4430 152.6377 152.9546 153.2921 153.3478 153.6224 154.2591 154.4432 154.6521 155.1692 155.2686 155.4050 155.5906 155.8513 156.8263 156.8681 157.4318 157.5663 157.6324 157.9989 158.2904 158.6551 158.9611 159.9577 160.1742 160.3008 160.5662 160.8780 161.2864 161.6472 161.9293 162.2303 162.7737 163.0374 163.5124 164.5827 165.3207 168.1862 168.5343 170.3577 171.0439 171.5183 172.4624 173.5356 174.0482 177.8339 178.4787 178.8283 179.2990 183.0214 186.8434 188.4070 189.2614 195.7326 196.7074 201.8907 221.6413 223.0154 223.5049 227.3840 229.5876 294.9343 297.5090 312.6010 616.6628 620.8624 626.8600 632.0346 632.5636 634.5854 634.6126 635.1356 635.3192 637.3383 637.5699 639.3825 641.4839 642.8976 643.8552 644.9710 649.4970 655.9666 658.1353 712.1345 904.2836 909.1515 1200.3381 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.098411 -0.556144 -0.142968 -0.190914 0.064161 -0.180199 -0.172665 -0.148648 -0.117563 -0.041059 0.439680 0.028608 -0.229485 -0.218768 0.238108 -0.150431 -0.152624 0.102623 -0.256977 -0.254118 -0.132624 -0.126420 -0.204657 0.089323 0.095672 0.086831 0.078281 0.079565 0.077945 0.072456 0.072025 0.075306 0.133649 0.131050 0.180265 0.139901 0.150338 0.142695 0.142386 0.153304 0.133015 0.155203 0.155983 0.156304 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 17.0984 8.5561 7.1430 7.1909 5.9358 6.1802 6.1727 6.1486 6.1176 6.0411 5.5603 5.9714 6.2295 6.2188 5.7619 6.1504 6.1526 5.8974 6.2570 6.2541 6.1326 6.1264 6.2047 0.9107 0.9043 0.9132 0.9217 0.9204 0.9221 0.9275 0.9280 0.9247 0.8664 0.8690 0.8197 0.8601 0.8497 0.8573 0.8576 0.8467 0.8670 0.8448 0.8440 0.8437 17.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0984 -0.5561 -0.1430 -0.1909 0.0642 -0.1802 -0.1727 -0.1486 -0.1176 -0.0411 0.4397 0.0286 -0.2295 -0.2188 0.2381 -0.1504 -0.1526 0.1026 -0.2570 -0.2541 -0.1326 -0.1264 -0.2047 0.0893 0.0957 0.0868 0.0783 0.0796 0.0779 0.0725 0.0720 0.0753 0.1336 0.1310 0.1803 0.1399 0.1503 0.1427 0.1424 0.1533 0.1330 0.1552 0.1560 0.1563 1.2058 1.9532 3.0656 3.2440 3.7621 3.8798 3.9194 3.9320 3.8907 3.8096 4.2238 3.4964 4.0448 3.9595 3.7337 3.9834 4.0284 3.8252 3.9702 3.9535 3.9091 3.9022 3.9153 1.0399 1.0023 1.0135 1.0122 1.0185 1.0158 1.0084 1.0149 1.0082 0.9986 0.9836 1.0093 1.0045 1.0087 1.0061 1.0065 1.0358 1.0096 0.9921 0.9908 0.9914 1.2058 1.9532 3.0656 3.2440 3.7621 3.8798 3.9194 3.9320 3.8907 3.8096 4.2238 3.4964 4.0448 3.9595 3.7337 3.9834 4.0284 3.8252 3.9702 3.9535 3.9091 3.9022 3.9153 1.0399 1.0023 1.0135 1.0122 1.0185 1.0158 1.0084 1.0149 1.0082 0.9986 0.9836 1.0093 1.0045 1.0087 1.0061 1.0065 1.0358 1.0096 0.9921 0.9908 0.9914 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9970 1.7904 0.8758 0.8806 1.2412 1.1460 1.0525 0.9585 0.8942 0.9441 0.9926 0.9505 1.0012 1.0051 0.9331 1.0196 0.9920 0.9423 1.0071 1.0075 1.0015 1.0041 0.8543 1.0121 0.9801 1.3910 1.3109 1.4697 0.9937 1.4739 0.9933 1.3591 1.3199 1.3651 0.9826 1.3824 0.9788 1.4541 0.9587 1.4656 0.9857 1.4175 0.9800 1.3947 0.9818 0.9842 0 17 1 10 2 4 2 9 2 10 3 10 3 14 3 34 4 5 4 6 4 23 5 7 5 24 5 25 6 8 6 26 6 27 7 8 7 28 7 29 8 30 8 31 9 11 9 32 9 33 11 12 11 13 12 15 12 35 13 16 13 36 14 18 14 19 15 17 15 37 16 17 16 38 18 20 18 39 19 21 19 40 20 22 20 41 21 22 21 42 22 43 -0.022250148 -1381.763531572487 -23.10575 22.09270 -1.01305 -18.57557 19.82834 1.25277 4.51767 -2.97994 1.53774 2.22718 5.66105