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:-2.1261,2.7613,.4427;1.9152,.2551,-.1441;.575,1.6293,2.1721;-.1842,-.0074,.8153;-1.2703,-.6722,.1658;-1.9896,-1.6408,.8811;-1.5812,-.366,-1.1635;-1.652,-2.0284,2.2962;-.8005,.614,-1.9963;1.1462,-.5545,.6983;-3.0454,-2.2851,.2456;-2.647,-1.0368,-1.7603;3.9981,.7154,-1.2087;3.2768,-.1203,-.1727;-3.3764,-1.9846,-1.0656;-.3542,1.0843,1.606;5.4902,.4104,-1.2503;-.7412,-3.2522,2.3608;.1032,-.0906,-3.0058;-1.7639,1.6198,1.7747;6.2149,1.1897,-2.3366;-2.5804,-2.2524,2.826;-1.1868,-1.204,2.8381;-.2035,1.2748,-1.3723;-1.5031,1.2542,-2.5344;1.0561,-1.5684,.2956;1.6042,-.628,1.6927;-3.6172,-3.0275,.7901;-2.9083,-.8029,-2.7858;3.8476,1.777,-.9889;3.5571,.5295,-2.1933;3.3789,-1.1871,-.4173;3.7309,.0238,.8182;-4.2062,-2.4888,-1.5445;5.936,.6385,-.2776;5.6415,-.6615,-1.4105;-1.2018,-4.1128,1.8735;-.5385,-3.5262,3.3971;.2178,-3.0713,1.874;.6797,.6375,-3.5784;-.4765,-.6835,-3.7148;.8085,-.7621,-2.5155;-2.5356,.8551,1.7744;-1.8134,2.1767,2.7069;6.0997,2.2668,-2.1996;5.8291,.942,-3.3274;7.284,.9724,-2.3373; 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 1941.6320250354 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 [canigo1:98112] 3 more processes have sent help message help-mpi-btl-openib.txt / ib port not selected [canigo1:98112] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages [canigo1:98112] 3 more processes have sent help message help-mpi-btl-openib.txt / error in device init Smallest eigenvalue 2.831e-06 Time for diagonalization 4.472 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.165 sec Total time needed 5.706 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:-2.1261,2.7613,.4427;1.9152,.2551,-.1441;.575,1.6293,2.1721;-.1842,-.0074,.8153;-1.2703,-.6722,.1658;-1.9896,-1.6408,.8811;-1.5812,-.366,-1.1635;-1.652,-2.0284,2.2962;-.8005,.614,-1.9963;1.1462,-.5545,.6983;-3.0454,-2.2851,.2456;-2.647,-1.0368,-1.7603;3.9981,.7154,-1.2087;3.2768,-.1203,-.1727;-3.3764,-1.9846,-1.0656;-.3542,1.0843,1.606;5.4902,.4104,-1.2503;-.7412,-3.2522,2.3608;.1032,-.0906,-3.0058;-1.7639,1.6198,1.7747;6.2149,1.1897,-2.3366;-2.5804,-2.2524,2.826;-1.1868,-1.204,2.8381;-.2035,1.2748,-1.3723;-1.5031,1.2542,-2.5344;1.0561,-1.5684,.2956;1.6042,-.628,1.6927;-3.6172,-3.0275,.7901;-2.9083,-.8029,-2.7858;3.8476,1.777,-.9889;3.5571,.5295,-2.1933;3.3789,-1.1871,-.4173;3.7309,.0238,.8182;-4.2062,-2.4888,-1.5445;5.936,.6385,-.2776;5.6415,-.6615,-1.4105;-1.2018,-4.1128,1.8735;-.5385,-3.5262,3.3971;.2178,-3.0713,1.874;.6797,.6375,-3.5784;-.4765,-.6835,-3.7148;.8085,-.7621,-2.5155;-2.5356,.8551,1.7744;-1.8134,2.1767,2.7069;6.0997,2.2668,-2.1996;5.8291,.942,-3.3274;7.284,.9724,-2.3373; 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:-2.1261,2.7613,.4427;1.9152,.2551,-.1441;.575,1.6293,2.1721;-.1842,-.0074,.8153;-1.2703,-.6722,.1658;-1.9896,-1.6408,.8811;-1.5812,-.366,-1.1635;-1.652,-2.0284,2.2962;-.8005,.614,-1.9963;1.1462,-.5545,.6983;-3.0454,-2.2851,.2456;-2.647,-1.0368,-1.7603;3.9981,.7154,-1.2087;3.2768,-.1203,-.1727;-3.3764,-1.9846,-1.0656;-.3542,1.0843,1.606;5.4902,.4104,-1.2503;-.7412,-3.2522,2.3608;.1032,-.0906,-3.0058;-1.7639,1.6198,1.7747;6.2149,1.1897,-2.3366;-2.5804,-2.2524,2.826;-1.1868,-1.204,2.8381;-.2035,1.2748,-1.3723;-1.5031,1.2542,-2.5344;1.0561,-1.5684,.2956;1.6042,-.628,1.6927;-3.6172,-3.0275,.7901;-2.9083,-.8029,-2.7858;3.8476,1.777,-.9889;3.5571,.5295,-2.1933;3.3789,-1.1871,-.4173;3.7309,.0238,.8182;-4.2062,-2.4888,-1.5445;5.936,.6385,-.2776;5.6415,-.6615,-1.4105;-1.2018,-4.1128,1.8735;-.5385,-3.5262,3.3971;.2178,-3.0713,1.874;.6797,.6375,-3.5784;-.4765,-.6835,-3.7148;.8085,-.7621,-2.5155;-2.5356,.8551,1.7744;-1.8134,2.1767,2.7069;6.0997,2.2668,-2.1996;5.8291,.942,-3.3274;7.284,.9724,-2.3373; 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 2743 GEPOL Volume 2346.6111 GEPOL Surface-area 1331.0534 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1329.00140928 1941.63202504 -3270.63343431 -5675.00945616 2404.37602185 -0.02793719 -2653.25921349 1324.25780421 2.00358209 84.000059439360 84.000059439360 168.000118878720 -107.416735887082 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 -2765.1056 -523.5728 -522.8493 -393.6014 -282.9390 -281.8168 -281.3757 -280.8162 -280.6744 -280.0646 -280.0514 -279.7246 -279.6004 -279.5839 -279.5774 -279.4220 -279.2864 -279.2538 -279.2101 -279.1098 -279.0176 -260.3682 -199.2096 -198.9642 -198.9594 -32.2969 -31.6414 -29.2159 -26.7041 -26.6492 -25.0582 -24.8331 -24.1957 -23.4222 -23.0483 -22.6302 -22.4270 -21.2368 -20.4879 -20.3761 -19.8341 -19.5402 -18.7440 -18.3541 -17.9586 -17.2813 -16.8113 -16.5659 -16.1204 -15.9009 -15.7779 -15.1402 -15.0433 -14.8480 -14.7480 -14.5191 -14.4263 -14.3999 -14.0144 -13.9936 -13.6703 -13.6402 -13.3500 -13.2275 -13.1003 -12.7756 -12.5992 -12.2634 -12.2217 -12.1044 -11.9390 -11.7462 -11.5350 -11.4759 -11.4551 -11.3104 -11.2767 -11.1851 -10.8719 -10.2130 -9.8949 -9.7282 -9.1597 -8.9203 1.4219 1.5928 1.6845 3.1623 3.3339 3.5524 3.7313 3.8171 4.1702 4.2016 4.2672 4.4728 4.6726 4.7500 4.9433 5.0090 5.1320 5.2342 5.2964 5.4309 5.4633 5.6717 5.8822 5.9492 6.0518 6.0866 6.2198 6.3798 6.4087 6.5636 6.5954 6.6455 6.6641 6.8995 6.9513 7.0574 7.2225 7.4208 7.5742 7.6150 7.8621 7.8860 7.9674 8.1612 8.3757 8.5182 8.5972 8.7713 8.8828 8.9924 9.1017 9.1673 9.2304 9.4268 9.5996 9.7076 9.8990 9.9126 10.0497 10.2504 10.3442 10.5254 10.5765 10.7051 10.8930 10.9329 11.1640 11.2735 11.4799 11.5307 11.6717 11.7719 11.8007 11.9632 12.0765 12.2202 12.3665 12.4294 12.4977 12.6718 12.8108 12.8908 13.0328 13.1157 13.1910 13.3074 13.4029 13.5635 13.6045 13.6640 13.7631 13.8575 14.0949 14.1194 14.1459 14.2806 14.2886 14.3826 14.5267 14.5789 14.6463 14.7439 14.8043 14.9836 15.0631 15.1020 15.1756 15.2870 15.3594 15.4306 15.5321 15.6424 15.6713 15.8277 15.9208 16.0986 16.3272 16.4301 16.5467 16.6163 16.7546 16.8081 16.8999 17.0154 17.2010 17.3444 17.5181 17.5503 17.8656 18.0021 18.1008 18.1837 18.3322 18.5656 18.6981 18.7646 18.8684 19.3378 19.4421 19.4687 19.6286 19.8195 19.9574 20.1301 20.3576 20.4693 20.5856 20.8996 21.0422 21.1363 21.4121 21.5189 21.7349 22.0244 22.1462 22.3250 22.3928 22.5444 22.6776 22.9600 23.1189 23.2180 23.3598 23.5777 23.6496 23.8391 24.0088 24.1140 24.2476 24.4546 24.7162 24.8983 24.9728 25.0820 25.2848 25.5484 25.6224 25.8196 25.9945 26.1108 26.3212 26.5314 26.6641 26.8066 27.0612 27.2191 27.3178 27.5716 27.8191 27.9120 28.0610 28.2360 28.3939 28.4232 28.6335 28.7838 29.0800 29.1377 29.2327 29.3189 29.6018 29.6911 29.9019 30.0582 30.1841 30.2860 30.3283 30.4568 30.5346 30.5453 30.7918 30.9978 31.1224 31.2898 31.3998 31.6045 31.8503 31.9031 32.0501 32.2107 32.2647 32.4486 32.7283 32.7453 32.8884 33.0859 33.2287 33.3280 33.4553 33.5684 33.8163 34.0670 34.1667 34.2474 34.3022 34.5192 34.6624 34.7403 34.9482 35.2006 35.2889 35.3294 35.4975 35.6333 35.7531 35.9160 36.0385 36.2230 36.4750 36.8047 36.8893 37.0805 37.1571 37.2460 37.3547 37.5311 37.6972 37.7661 38.0231 38.2056 38.3769 38.6588 38.7687 38.9492 39.1137 39.1998 39.3497 39.7779 39.8703 40.0365 40.2278 40.3465 40.3522 40.5249 40.7115 40.7842 40.8985 41.0219 41.1539 41.2588 41.4194 41.4976 41.7992 41.8780 42.0237 42.0699 42.2089 42.4164 42.4648 42.6173 42.7676 42.8287 42.9663 43.0572 43.1472 43.2663 43.4366 43.5415 43.8013 43.8898 44.0267 44.2081 44.3785 44.5430 44.6296 44.8381 44.8757 44.9854 45.0926 45.3171 45.5031 45.5922 45.6578 45.8877 46.0738 46.4496 46.5386 46.7964 46.9662 47.0390 47.1571 47.2901 47.6416 47.7147 47.8519 48.0157 48.3905 48.5108 48.6484 48.8871 49.2425 49.3673 49.4685 49.5797 49.9002 50.0178 50.0722 50.1928 50.5491 50.9790 51.2719 51.6724 51.9167 52.1441 52.3145 52.5512 53.0355 53.1664 53.5069 53.7866 54.0326 54.1382 54.5948 54.8998 55.1165 55.2215 55.3544 55.8833 56.1332 56.4858 56.6132 57.1619 57.2655 57.7998 57.9598 58.2673 58.3590 58.5000 58.7689 59.0180 59.1502 59.3392 59.6027 59.8361 59.9680 60.0894 60.1420 60.5984 60.8419 60.9951 61.1092 61.3537 61.5476 61.6603 61.9860 62.0884 62.5978 62.7549 62.8870 63.0206 63.4280 63.6535 63.9571 64.0165 64.1128 64.2077 64.4552 64.9845 65.3768 65.5788 65.7179 65.8939 66.0865 66.5193 66.9606 67.3087 67.3723 67.7278 67.9874 68.3232 68.8557 69.2019 69.3016 69.6983 70.0252 70.6005 70.6606 70.9293 71.1721 71.2735 71.4648 71.7497 71.9263 72.0572 72.2899 72.3298 72.4479 72.9223 73.0459 73.2930 73.3975 73.5766 73.6517 73.9513 74.0328 74.4691 74.6824 75.1369 75.2250 75.3322 75.5673 75.6982 75.8568 75.9225 76.1249 76.4593 76.7515 76.8541 77.0463 77.1596 77.4884 77.6663 77.7327 78.1351 78.4239 78.4686 78.8971 79.1574 79.3219 79.4267 79.4484 79.6724 79.9876 80.2228 80.3121 80.4757 80.6256 80.6980 80.8941 80.9700 81.2780 81.3132 81.3886 81.6453 81.7770 81.8330 82.2218 82.3719 82.6367 82.7185 82.8455 83.0312 83.1546 83.3743 83.4044 83.5497 83.7343 83.9372 84.0517 84.2014 84.3726 84.5329 84.6128 84.7120 84.9660 85.2801 85.3889 85.5407 85.6166 85.8588 85.9753 86.0278 86.3521 86.4320 86.6556 86.7586 86.9182 86.9993 87.1486 87.3741 87.4850 87.6087 87.7260 87.7791 87.8935 87.9321 88.1309 88.2141 88.4416 88.5452 88.7541 88.9260 89.1010 89.2591 89.2798 89.3836 89.5256 89.6746 89.8445 90.0598 90.1226 90.2870 90.3546 90.4234 90.4703 90.7032 90.7657 91.0235 91.1197 91.2662 91.4637 91.5402 91.5525 91.6929 91.8069 92.0185 92.2712 92.4134 92.6775 92.7878 92.8580 93.0240 93.1805 93.5353 93.5631 93.7754 93.8008 94.0609 94.2098 94.4932 94.5321 94.8498 94.9248 95.0798 95.2596 95.5756 95.8009 96.0643 96.1793 96.4070 96.5069 96.6854 96.9733 97.1730 97.2500 97.5610 97.6786 97.8078 98.0701 98.2043 98.4107 98.5436 98.6062 98.8689 98.9092 99.0731 99.1245 99.3289 99.5401 99.7016 99.7754 100.0319 100.1669 100.5455 100.5991 100.6631 100.8560 101.1160 101.1295 101.3337 101.4528 101.7044 101.8711 102.0637 102.1094 102.2237 102.3677 102.6076 102.6926 103.0337 103.2207 103.3582 103.4126 103.4791 103.6750 103.8947 104.1592 104.2543 104.5744 104.7718 105.0468 105.2851 105.4049 105.5055 105.6294 105.8298 106.1046 106.1348 106.2447 106.4074 106.5430 106.8537 107.0038 107.1212 107.4093 107.5853 107.6755 107.9035 107.9530 108.1059 108.2861 108.3842 108.5148 108.7429 108.8340 109.0816 109.3875 109.5416 109.5683 110.0455 110.1260 110.1555 110.2500 110.4344 110.7035 110.7308 111.0894 111.2169 111.3463 111.4321 111.8140 111.8994 112.0286 112.2241 112.4070 112.4875 112.6027 112.7474 112.9039 113.0320 113.2155 113.2445 113.7043 113.7710 114.0008 114.0888 114.2268 114.3912 114.5551 114.6451 114.7215 114.7984 115.0919 115.1412 115.3355 115.3517 115.5721 115.6526 115.6972 116.0491 116.2065 116.2884 116.4505 116.5432 116.8421 117.0328 117.0551 117.3831 117.6028 117.8238 117.8734 118.0155 118.1353 118.3164 118.5093 118.5228 118.6427 118.7963 118.9523 119.1074 119.3215 119.4351 119.5128 119.6567 119.8272 120.1970 120.2795 120.4186 120.6019 120.6576 120.9450 121.0474 121.0901 121.3088 121.5855 122.0659 122.1452 122.2552 122.5155 122.7694 122.8962 123.1792 123.2790 123.5107 123.8244 124.0679 124.1966 124.3893 124.5456 124.6735 125.0686 125.5944 125.7364 126.4309 126.7189 126.9390 127.0632 127.2290 127.5639 127.9425 128.1328 128.1813 128.5162 128.9008 129.0488 129.4569 129.5948 129.6310 130.2196 130.3895 130.5462 130.6816 130.9172 130.9759 131.0548 131.3329 131.5939 131.8040 132.0060 132.3779 132.6699 132.8166 133.1229 133.2908 133.6030 134.0139 134.1699 134.4850 134.8442 134.9114 135.0688 135.3115 135.7329 135.9869 136.1331 136.3381 136.3917 136.4735 136.8418 137.0073 137.2499 137.4138 137.6113 137.6586 137.7875 138.3070 138.7254 138.8937 139.1739 139.3260 139.4440 139.6786 139.7658 140.0151 140.1950 140.6784 140.7649 141.2299 141.7546 142.2205 142.5361 142.9524 143.0199 143.5974 144.0281 144.4504 144.7575 145.0706 145.3699 145.6637 145.8834 146.3478 146.4682 146.5950 147.0953 147.1278 147.3150 147.4983 148.0406 148.3901 148.4090 148.7528 148.7943 149.0009 149.0752 149.1531 149.3927 149.4191 149.8673 149.9077 150.0589 150.1810 150.3994 150.6118 150.8753 150.9427 151.6824 151.9034 152.1695 152.3718 152.4874 152.5581 152.7594 153.1069 153.3232 153.5375 153.6010 153.8501 154.1144 154.2434 154.5914 154.7795 154.9789 155.3114 155.5215 155.6632 155.9129 156.3819 156.4903 156.7908 157.2590 157.4967 157.8166 158.1673 158.4161 158.4548 158.7267 158.8921 159.3125 159.3436 159.7799 159.8421 160.2142 160.4214 160.6070 160.8792 161.3617 163.2669 164.8243 165.5962 166.4815 166.8135 167.6298 169.3332 169.5024 170.6205 171.7068 174.9456 176.5363 176.9767 177.4757 177.9926 181.0078 182.6805 187.4801 188.9603 189.2421 191.7209 194.6373 196.1506 197.4070 205.2728 206.8823 223.3615 224.0855 225.9528 226.1177 228.3209 296.4882 298.1223 310.9034 621.9045 630.7373 633.2238 634.1184 636.1118 636.3764 636.6222 638.7611 640.9401 642.2525 642.7575 643.3280 645.3118 646.0143 646.7057 647.1696 657.6250 699.9028 906.7459 1198.8959 1211.2706 -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 -0.151641 -0.354772 -0.480427 0.009838 0.075222 -0.115988 -0.152405 -0.149897 -0.144897 0.082457 -0.061675 -0.082946 -0.097104 0.011087 -0.188335 0.282296 -0.086184 -0.268415 -0.289860 -0.055864 -0.282517 0.088876 0.083957 0.062417 0.091651 0.128062 0.120783 0.140374 0.141046 0.064834 0.061657 0.077873 0.082652 0.155076 0.061303 0.056915 0.088058 0.096402 0.086115 0.099424 0.093889 0.080699 0.142339 0.149304 0.079383 0.079177 0.089764 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 17.1516 8.3548 8.4804 6.9902 5.9248 6.1160 6.1524 6.1499 6.1449 5.9175 6.0617 6.0829 6.0971 5.9889 6.1883 5.7177 6.0862 6.2684 6.2899 6.0559 6.2825 0.9111 0.9160 0.9376 0.9083 0.8719 0.8792 0.8596 0.8590 0.9352 0.9383 0.9221 0.9173 0.8449 0.9387 0.9431 0.9119 0.9036 0.9139 0.9006 0.9061 0.9193 0.8577 0.8507 0.9206 0.9208 0.9102 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 -0.1516 -0.3548 -0.4804 0.0098 0.0752 -0.1160 -0.1524 -0.1499 -0.1449 0.0825 -0.0617 -0.0829 -0.0971 0.0111 -0.1883 0.2823 -0.0862 -0.2684 -0.2899 -0.0559 -0.2825 0.0889 0.0840 0.0624 0.0917 0.1281 0.1208 0.1404 0.1410 0.0648 0.0617 0.0779 0.0827 0.1551 0.0613 0.0569 0.0881 0.0964 0.0861 0.0994 0.0939 0.0807 0.1423 0.1493 0.0794 0.0792 0.0898 1.1212 1.9382 2.0256 2.9404 3.6531 3.7957 3.7875 3.8793 3.8382 3.9067 3.7947 3.8116 3.9115 3.9112 3.9692 4.1428 3.8904 3.9134 3.9325 3.9600 3.9506 1.0022 1.0104 1.0419 1.0031 0.9863 0.9957 0.9980 0.9979 1.0138 1.0092 0.9891 0.9970 0.9915 1.0076 1.0071 1.0026 1.0042 1.0055 1.0011 1.0072 1.0057 1.0090 1.0088 1.0002 1.0008 1.0037 1.1212 1.9382 2.0256 2.9404 3.6531 3.7957 3.7875 3.8793 3.8382 3.9067 3.7947 3.8116 3.9115 3.9112 3.9692 4.1428 3.8904 3.9134 3.9325 3.9600 3.9506 1.0022 1.0104 1.0419 1.0031 0.9863 0.9957 0.9980 0.9979 1.0138 1.0092 0.9891 0.9970 0.9915 1.0076 1.0071 1.0026 1.0042 1.0055 1.0011 1.0072 1.0057 1.0090 1.0088 1.0002 1.0008 1.0037 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9981 0.9556 0.9437 1.9027 0.9033 0.9047 1.1934 1.3521 1.3660 0.9425 1.3829 0.9098 1.3724 0.9289 0.9992 1.0142 0.9216 1.0410 0.9894 0.9833 0.9733 1.4166 0.9820 1.4350 0.9799 0.9647 0.9499 0.9931 0.9976 0.9840 0.9769 0.9848 0.9807 0.9393 0.9991 0.9990 0.9939 0.9958 0.9889 0.9981 0.9987 0.9951 0.9813 0.9779 0.9949 0.9964 1.0007 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 -0.025722739 -1329.027132017997 28.04482 -28.54773 -0.50291 -16.58782 14.27980 -2.30802 -10.37797 10.25618 -0.12179 2.36531 6.01215