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:21,16,17,20,9,10,15,12,13,8,18,11,19,6,7,14,5,1,4,3,2/E:(2,3)(5,6)(8,9)(14,15)/CRV:7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s7;s2s8;s6;s7;s3s4;s12s13;s9;s10;s2;s1s14;s18;s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:-2.6389,-2.3241,1.2914;2.7526,.2433,-.9324;.5323,-3.0175,.4499;.0687,-.9226,-.2447;-.6765,.2895,-.1165;-1.8245,.4467,-.911;-.2384,1.299,.749;.8613,-1.1207,-1.4594;-2.2844,-.6407,-1.8507;.9645,1.1618,1.6481;2.362,-1.0626,-1.2665;-2.5186,1.6489,-.8325;-.9648,2.488,.7893;-.0578,-1.9609,.61;-2.0898,2.665,.0064;-3.7901,-.7144,-2.0624;.647,1.3883,3.1234;4.1391,.3608,-.7084;-.998,-1.7988,1.7897;4.4796,1.7832,-.3163;4.1015,2.8198,-1.3637;.6098,-2.0851,-1.9044;.5652,-.3564,-2.1778;-1.9424,-1.6106,-1.4906;-1.7945,-.4987,-2.8199;1.4304,.1852,1.5299;1.7173,1.8907,1.3362;2.686,-1.7786,-.5015;2.8265,-1.3792,-2.2118;-3.4057,1.8006,-1.4333;-.6381,3.2889,1.4415;-2.6377,3.5979,.0481;-4.1864,.1539,-2.5888;-4.3224,-.8052,-1.1147;-4.0357,-1.59,-2.6642;1.5435,1.2438,3.7278;-.1103,.6927,3.4881;.2861,2.3988,3.3164;4.4584,-.3303,.0845;4.6965,.0802,-1.6149;-1.0848,-.7864,2.1691;-.6721,-2.4554,2.5926;4.0031,2.023,.6387;5.5571,1.8176,-.1351;4.5683,2.6004,-2.3263;4.4287,3.8155,-1.0619;3.0235,2.8668,-1.5209; 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 1982.2933637291 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 [canigo2:161959] 3 more processes have sent help message help-mpi-btl-openib.txt / ib port not selected [canigo2:161959] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages [canigo2:161959] 3 more processes have sent help message help-mpi-btl-openib.txt / error in device init Smallest eigenvalue 2.730e-06 Time for diagonalization 3.051 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.402 sec Total time needed 4.547 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:21,16,17,20,9,10,15,12,13,8,18,11,19,6,7,14,5,1,4,3,2/E:(2,3)(5,6)(8,9)(14,15)/CRV:7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s7;s2s8;s6;s7;s3s4;s12s13;s9;s10;s2;s1s14;s18;s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:-2.6389,-2.3241,1.2914;2.7526,.2433,-.9324;.5323,-3.0175,.4499;.0687,-.9226,-.2447;-.6765,.2895,-.1165;-1.8245,.4467,-.911;-.2384,1.299,.749;.8613,-1.1207,-1.4594;-2.2844,-.6407,-1.8507;.9645,1.1618,1.6481;2.362,-1.0626,-1.2665;-2.5186,1.6489,-.8325;-.9648,2.488,.7893;-.0578,-1.9609,.61;-2.0898,2.665,.0064;-3.7901,-.7144,-2.0624;.647,1.3883,3.1234;4.1391,.3608,-.7084;-.998,-1.7988,1.7897;4.4796,1.7832,-.3163;4.1015,2.8198,-1.3637;.6098,-2.0851,-1.9044;.5652,-.3564,-2.1778;-1.9424,-1.6106,-1.4906;-1.7945,-.4987,-2.8199;1.4304,.1852,1.5299;1.7173,1.8907,1.3362;2.686,-1.7786,-.5015;2.8265,-1.3792,-2.2118;-3.4057,1.8006,-1.4333;-.6381,3.2889,1.4415;-2.6377,3.5979,.0481;-4.1864,.1539,-2.5888;-4.3224,-.8052,-1.1147;-4.0357,-1.59,-2.6642;1.5435,1.2438,3.7278;-.1103,.6927,3.4881;.2861,2.3988,3.3164;4.4584,-.3303,.0845;4.6965,.0802,-1.6149;-1.0848,-.7864,2.1691;-.6721,-2.4554,2.5926;4.0031,2.023,.6387;5.5571,1.8176,-.1351;4.5683,2.6004,-2.3263;4.4287,3.8155,-1.0619;3.0235,2.8668,-1.5209; 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:21,16,17,20,9,10,15,12,13,8,18,11,19,6,7,14,5,1,4,3,2/E:(2,3)(5,6)(8,9)(14,15)/CRV:7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s7;s2s8;s6;s7;s3s4;s12s13;s9;s10;s2;s1s14;s18;s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:-2.6389,-2.3241,1.2914;2.7526,.2433,-.9324;.5323,-3.0175,.4499;.0687,-.9226,-.2447;-.6765,.2895,-.1165;-1.8245,.4467,-.911;-.2384,1.299,.749;.8613,-1.1207,-1.4594;-2.2844,-.6407,-1.8507;.9645,1.1618,1.6481;2.362,-1.0626,-1.2665;-2.5186,1.6489,-.8325;-.9648,2.488,.7893;-.0578,-1.9609,.61;-2.0898,2.665,.0064;-3.7901,-.7144,-2.0624;.647,1.3883,3.1234;4.1391,.3608,-.7084;-.998,-1.7988,1.7897;4.4796,1.7832,-.3163;4.1015,2.8198,-1.3637;.6098,-2.0851,-1.9044;.5652,-.3564,-2.1778;-1.9424,-1.6106,-1.4906;-1.7945,-.4987,-2.8199;1.4304,.1852,1.5299;1.7173,1.8907,1.3362;2.686,-1.7786,-.5015;2.8265,-1.3792,-2.2118;-3.4057,1.8006,-1.4333;-.6381,3.2889,1.4415;-2.6377,3.5979,.0481;-4.1864,.1539,-2.5888;-4.3224,-.8052,-1.1147;-4.0357,-1.59,-2.6642;1.5435,1.2438,3.7278;-.1103,.6927,3.4881;.2861,2.3988,3.3164;4.4584,-.3303,.0845;4.6965,.0802,-1.6149;-1.0848,-.7864,2.1691;-.6721,-2.4554,2.5926;4.0031,2.023,.6387;5.5571,1.8176,-.1351;4.5683,2.6004,-2.3263;4.4287,3.8155,-1.0619;3.0235,2.8668,-1.5209; 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 2739 GEPOL Volume 2342.6228 GEPOL Surface-area 1302.1604 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 2.8s) Overall time for CPCM initialization 2.9s -1328.99723769 1982.29336373 -3311.29060142 -5756.36150767 2445.07090625 -0.02542688 -2653.24186464 1324.24462695 2.00358892 84.000079437485 84.000079437485 168.000158874969 -107.419568668712 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 -2765.0995 -523.4314 -522.7188 -393.5646 -282.8122 -281.3423 -280.7837 -280.7322 -280.5970 -280.5239 -280.0500 -280.0492 -279.6749 -279.5502 -279.5437 -279.5149 -279.4919 -279.3132 -279.1591 -279.1120 -279.0290 -260.3613 -199.2024 -198.9577 -198.9530 -31.9900 -31.5155 -29.2371 -26.6620 -26.6336 -25.0393 -24.6608 -24.1497 -23.6974 -23.1154 -22.5694 -22.2089 -21.3050 -20.6003 -20.2904 -20.0561 -19.5171 -18.7558 -18.1270 -17.8989 -17.2512 -16.6438 -16.3669 -16.2248 -15.7610 -15.6277 -15.2413 -14.9834 -14.9225 -14.6474 -14.5540 -14.5084 -14.3830 -14.2982 -14.0281 -13.6246 -13.4897 -13.2129 -13.1936 -12.8810 -12.7825 -12.7001 -12.4577 -12.4345 -12.1274 -11.8567 -11.8164 -11.8128 -11.5157 -11.4427 -11.3458 -11.2606 -11.1671 -10.8729 -10.1394 -9.7530 -9.5208 -8.9823 -8.8816 1.4297 1.6414 1.8029 2.9870 3.5162 3.5990 3.7390 3.8578 4.2246 4.2711 4.4456 4.5110 4.6123 4.8663 4.9800 5.0663 5.1649 5.2799 5.3430 5.5008 5.5905 5.6450 5.7549 5.8171 5.9698 6.1325 6.1463 6.2651 6.4914 6.5004 6.6641 6.7386 6.9041 7.0454 7.1185 7.1898 7.3494 7.4092 7.5634 7.9131 7.9434 8.0305 8.1954 8.2098 8.3786 8.5588 8.5635 8.5892 8.7414 8.9130 8.9912 9.0839 9.2170 9.3137 9.5960 9.6551 9.7059 9.8022 9.9028 10.0073 10.3114 10.4396 10.6789 10.7102 10.9549 11.2209 11.2618 11.4147 11.4930 11.6392 11.7800 11.8249 11.9914 12.1509 12.2846 12.5518 12.6075 12.7201 12.7551 12.8548 12.9977 13.1374 13.1735 13.3514 13.4378 13.5402 13.6211 13.6672 13.8417 13.8707 13.9764 14.0647 14.1743 14.2432 14.3279 14.3551 14.4542 14.5708 14.6904 14.7481 14.7828 14.8381 14.9258 15.0614 15.1206 15.2209 15.2702 15.3558 15.4253 15.5143 15.5768 15.8408 15.8992 15.9941 16.0538 16.0848 16.2632 16.3016 16.5350 16.6011 16.7579 16.8538 16.8878 16.9821 17.1837 17.2290 17.6002 17.7792 17.8243 17.9429 18.1837 18.3104 18.3706 18.4898 18.7151 18.7483 19.0754 19.1542 19.2861 19.4140 19.8669 19.9892 20.0908 20.3893 20.4770 20.5552 20.8875 20.9696 21.1901 21.3318 21.4846 21.7055 21.9001 22.1036 22.2378 22.6484 22.7310 22.8676 23.0498 23.4219 23.4416 23.4874 23.6990 23.7881 23.8300 23.9572 24.0308 24.4163 24.7027 24.8480 24.9635 25.1640 25.3800 25.4369 25.6369 25.7995 25.8104 26.0179 26.1636 26.2110 26.4266 26.7140 26.8018 26.9436 27.1871 27.3471 27.3725 27.4781 27.6752 27.8848 28.0353 28.1772 28.2737 28.6004 28.6824 28.7843 28.9524 29.1666 29.2571 29.5430 29.6026 29.7225 29.8825 29.9411 30.0727 30.1357 30.3205 30.4271 30.5348 30.8634 30.9822 31.1670 31.2546 31.4736 31.5579 31.8305 31.8909 32.1328 32.1669 32.2411 32.3325 32.5727 32.7573 32.8577 32.9413 33.0486 33.2657 33.3631 33.6057 33.9252 34.0769 34.3449 34.4093 34.4458 34.5318 34.7528 34.8445 34.9269 35.1327 35.2511 35.3752 35.5498 35.6308 35.7150 35.8714 36.0685 36.2388 36.3153 36.3970 36.6221 36.7766 36.8067 36.8691 37.3516 37.4467 37.5356 37.6490 37.8665 38.2146 38.4742 38.5618 38.7771 38.9878 39.2084 39.2700 39.4693 39.7281 39.7996 39.8709 40.0522 40.0953 40.2544 40.3719 40.6384 40.8343 40.8928 41.0463 41.0703 41.4111 41.5004 41.7768 41.9046 42.0345 42.0880 42.2474 42.4284 42.5507 42.6790 42.8082 42.8532 42.9565 43.0853 43.2251 43.2734 43.4216 43.5107 43.6706 43.7668 43.9134 44.0894 44.1253 44.3446 44.4766 44.5493 44.7338 45.0111 45.1555 45.2790 45.4683 45.5389 45.6513 45.7952 46.1559 46.2187 46.3580 46.5253 46.7251 47.0069 47.1534 47.2403 47.2824 47.4982 47.6431 47.7111 48.1763 48.3708 48.5104 48.6692 48.8434 48.9588 49.2196 49.3271 49.5784 49.7219 50.0683 50.1379 50.5468 50.6489 50.9789 51.3112 51.6186 51.9747 52.3122 52.5641 52.9792 53.0222 53.1679 53.3621 53.7791 54.2303 54.3139 54.5294 54.7961 54.9922 55.2402 55.8950 56.1793 56.4556 56.5260 56.7389 57.1098 57.2055 57.5438 57.6776 58.1359 58.4911 58.5866 58.8562 59.0481 59.1809 59.3911 59.5063 59.6269 59.8384 60.1424 60.2475 60.4591 60.6296 60.6641 61.1918 61.3277 61.6550 61.7356 62.1854 62.3347 62.4098 62.6605 63.1659 63.3398 63.6026 63.6998 64.2651 64.4762 64.5463 64.6642 64.8691 65.2191 65.3173 65.7810 65.8516 66.0772 66.3073 66.4726 66.6273 67.2402 67.3606 67.5389 68.0689 68.1331 68.7893 68.9663 69.1963 69.5493 69.5973 70.1604 70.3741 70.6287 70.7985 71.0371 71.0906 71.5743 71.7482 71.8566 71.9982 72.2027 72.6624 72.8733 73.0154 73.0803 73.2235 73.4411 73.5215 73.8557 74.0540 74.2254 74.6982 74.8871 75.1577 75.1950 75.4646 75.6596 75.9951 76.1584 76.4577 76.5677 76.7174 76.8760 77.1224 77.3239 77.5547 77.7156 77.9989 78.1635 78.4791 78.5343 78.9256 79.1399 79.2865 79.4071 79.4971 79.6308 79.8547 80.0363 80.1296 80.2915 80.3920 80.6395 80.6813 80.7108 81.0288 81.1598 81.4049 81.5097 81.5878 82.0733 82.1860 82.2207 82.5068 82.5695 82.7292 82.8625 83.1017 83.1877 83.5317 83.8094 83.8898 83.9563 84.1222 84.3506 84.4850 84.6926 85.0406 85.0843 85.1593 85.2244 85.3443 85.5339 85.6483 85.9698 86.1126 86.1831 86.2292 86.3644 86.4385 86.7057 86.7906 86.8729 86.9661 87.0335 87.2523 87.4566 87.5157 87.5972 87.7521 87.8567 87.9253 88.0442 88.3934 88.5829 88.7194 88.7598 88.8143 88.9884 89.0390 89.2092 89.4841 89.6356 89.7182 89.8312 90.0129 90.0409 90.2061 90.4064 90.5670 90.6341 90.8200 90.9408 91.0044 91.2107 91.3508 91.6169 91.7109 91.9415 92.1090 92.1136 92.3054 92.5239 92.7068 92.8966 93.0230 93.0799 93.3866 93.4680 93.5317 93.9847 94.2230 94.3992 94.4303 94.5427 94.7905 94.9305 95.0650 95.1277 95.2995 95.6137 95.8762 96.0665 96.1336 96.2612 96.4040 96.5894 96.6550 96.8793 97.1731 97.3619 97.6013 97.7322 97.9629 98.2102 98.2583 98.5945 98.6665 98.8161 99.2647 99.2885 99.4466 99.5699 99.6282 99.7775 99.9020 100.0472 100.1190 100.5138 100.6387 100.8029 101.0103 101.0814 101.1811 101.5814 101.5878 101.7558 101.9123 102.0887 102.2292 102.3767 102.5604 102.7338 102.8703 102.9891 103.2137 103.2720 103.3080 103.4501 103.7063 103.9038 103.9310 104.2629 104.4005 104.5266 104.6818 104.8330 104.9698 105.2896 105.3992 105.4522 105.7183 105.8851 105.9798 106.2825 106.3696 106.5012 106.7980 106.9671 107.2125 107.3797 107.6738 107.8274 107.8911 108.1285 108.3445 108.4229 108.5508 108.7352 108.7632 108.9761 109.2648 109.5751 109.6378 109.7567 109.8874 110.1213 110.3204 110.4782 110.6554 110.7908 111.1619 111.3106 111.5387 111.6600 112.0361 112.1766 112.2984 112.4098 112.5488 112.6416 112.7837 112.9881 113.0466 113.3736 113.4229 113.4841 113.7019 113.7515 113.9408 114.0979 114.3081 114.5305 114.6133 114.7631 114.8785 114.9411 115.0871 115.2016 115.4111 115.4941 115.6881 115.7355 116.0138 116.1589 116.2912 116.3675 116.7017 116.7542 116.8595 117.0896 117.2710 117.4397 117.5469 117.6152 117.7470 117.9927 118.1407 118.1893 118.5198 118.5713 118.7269 118.9280 118.9901 119.1790 119.3666 119.4882 119.6103 119.7457 119.9359 120.0522 120.2619 120.5381 120.9412 120.9462 121.0683 121.1826 121.5459 121.6058 121.7055 121.8772 122.0889 122.2162 122.4572 122.5689 123.0907 123.1853 123.3334 123.6205 123.6760 124.1677 124.5099 124.6958 124.9329 125.1379 125.2670 125.5067 125.7082 125.9721 126.0769 126.4295 126.5305 126.5892 127.5622 127.6654 127.8495 128.1817 128.4402 128.5789 128.9078 129.1690 129.5637 129.9859 130.5003 130.5672 130.6421 130.7052 131.1475 131.3290 131.4103 131.7008 131.9717 132.0663 132.1063 132.3207 132.4969 132.6659 132.8665 133.0573 133.3809 133.6048 133.8951 133.9485 134.3347 134.6829 135.0943 135.4511 135.5634 135.6452 135.9504 136.1737 136.1894 136.4962 136.5828 136.6572 136.9540 137.2417 137.4756 137.7798 137.8616 138.1126 138.2896 138.5696 138.9357 139.1758 139.6329 139.9000 140.4338 140.7030 140.8974 141.0646 141.4065 141.9190 142.0182 142.2393 142.6200 142.8530 143.0161 143.5623 144.2251 144.3759 144.8202 144.9630 145.2491 145.5167 145.9797 146.2218 146.3941 146.8564 147.0532 147.3037 147.4953 147.7187 148.0323 148.2466 148.3690 148.6154 148.7180 148.9383 149.0833 149.2846 149.3127 149.6161 149.7046 149.7847 149.9364 150.2242 150.3099 150.5929 150.8828 151.1190 151.5089 151.6310 151.7786 152.0853 152.2008 152.3561 152.4307 152.8085 153.0693 153.4634 153.6280 153.7399 153.9948 154.4516 154.4984 154.6475 154.9136 155.1635 155.4519 155.7886 156.0056 156.4115 156.5236 156.8673 157.3212 157.4192 157.9044 158.0083 158.2118 158.6203 158.8721 158.9861 159.1539 159.3579 159.4340 159.7316 160.0008 160.1309 160.6146 160.8016 161.1674 162.3514 163.4448 164.9232 166.1121 166.6374 167.2553 168.2757 169.1912 169.7303 171.4893 171.8707 174.7881 176.4828 177.0678 177.8221 178.1379 180.8797 182.7911 187.5476 189.4051 189.7652 191.5674 194.6865 196.2157 197.8551 205.7619 206.4373 223.3352 224.1233 226.1972 226.2936 228.2410 296.6737 298.6332 311.4936 622.1803 631.1108 633.4109 634.4031 635.9357 636.5588 636.7855 640.4969 641.6698 642.8474 643.7630 644.3257 645.2479 646.4604 646.9564 647.1639 657.6265 701.9162 906.8754 1199.5185 1210.7283 -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 -0.157337 -0.361256 -0.501805 0.028906 0.063743 -0.094791 -0.128020 -0.031867 -0.164331 -0.193777 -0.005946 -0.094367 -0.094841 0.295494 -0.190283 -0.275862 -0.252785 0.012427 -0.058544 -0.131337 -0.251856 0.109177 0.106354 0.086927 0.093722 0.091790 0.092559 0.086675 0.094380 0.143890 0.144033 0.154938 0.089229 0.084582 0.095921 0.095105 0.080477 0.086861 0.090196 0.084095 0.137007 0.152352 0.065131 0.077509 0.078960 0.090018 0.076550 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 17.1573 8.3613 8.5018 6.9711 5.9363 6.0948 6.1280 6.0319 6.1643 6.1938 6.0059 6.0944 6.0948 5.7045 6.1903 6.2759 6.2528 5.9876 6.0585 6.1313 6.2519 0.8908 0.8936 0.9131 0.9063 0.9082 0.9074 0.9133 0.9056 0.8561 0.8560 0.8451 0.9108 0.9154 0.9041 0.9049 0.9195 0.9131 0.9098 0.9159 0.8630 0.8476 0.9349 0.9225 0.9210 0.9100 0.9235 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 -0.1573 -0.3613 -0.5018 0.0289 0.0637 -0.0948 -0.1280 -0.0319 -0.1643 -0.1938 -0.0059 -0.0944 -0.0948 0.2955 -0.1903 -0.2759 -0.2528 0.0124 -0.0585 -0.1313 -0.2519 0.1092 0.1064 0.0869 0.0937 0.0918 0.0926 0.0867 0.0944 0.1439 0.1440 0.1549 0.0892 0.0846 0.0959 0.0951 0.0805 0.0869 0.0902 0.0841 0.1370 0.1524 0.0651 0.0775 0.0790 0.0900 0.0765 1.1224 1.9388 2.0082 2.9847 3.7817 3.7373 3.7371 3.8418 3.8584 3.9182 3.9345 3.8149 3.8151 4.1182 3.9846 3.9353 3.9222 3.8842 3.9699 3.9287 3.9172 1.0168 1.0108 1.0081 0.9984 1.0056 0.9998 1.0067 0.9981 0.9969 0.9963 0.9933 0.9996 1.0098 1.0040 1.0047 1.0060 1.0041 0.9959 0.9932 1.0247 1.0071 1.0074 1.0132 1.0031 1.0052 1.0118 1.1224 1.9388 2.0082 2.9847 3.7817 3.7373 3.7371 3.8418 3.8584 3.9182 3.9345 3.8149 3.8151 4.1182 3.9846 3.9353 3.9222 3.8842 3.9699 3.9287 3.9172 1.0168 1.0108 1.0081 0.9984 1.0056 0.9998 1.0067 0.9981 0.9969 0.9963 0.9933 0.9996 1.0098 1.0040 1.0047 1.0060 1.0041 0.9959 0.9932 1.0247 1.0071 1.0074 1.0132 1.0031 1.0052 1.0118 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9821 0.9822 0.9315 1.8623 0.9469 0.8434 1.2352 1.3760 1.3684 0.9213 1.3796 0.9116 1.3731 0.9633 0.9857 0.9928 0.9279 1.0456 0.9642 0.9339 1.0332 0.9910 0.9891 0.9743 1.4194 0.9721 1.4445 0.9754 0.9781 0.9854 0.9977 0.9994 0.9986 0.9975 0.9910 0.9999 0.9773 0.9900 0.9756 0.9976 0.9787 0.9408 1.0079 0.9999 0.9903 0.9964 0.9907 0 18 1 10 1 17 2 13 3 4 3 7 3 13 4 5 4 6 5 8 5 11 6 9 6 12 7 10 7 21 7 22 8 15 8 23 8 24 9 16 9 25 9 26 10 27 10 28 11 14 11 29 12 14 12 30 13 18 14 31 15 32 15 33 15 34 16 35 16 36 16 37 17 19 17 38 17 39 18 40 18 41 19 20 19 42 19 43 20 44 20 45 20 46 -0.027188668 -1329.024426355975 19.85012 -19.18770 0.66242 18.12923 -16.50979 1.61944 -6.85974 6.68260 -0.17714 1.75863 4.47008