Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 47 O O O 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 H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.361,.9532,.3222;.4986,2.1816,2.1846;-3.296,.019,-2.3321;3.3709,1.2054,.1047;3.1057,-.0709,.8361;2.4743,1.2212,1.335;2.8253,1.4537,-1.2801;4.7237,1.846,.3145;2.3011,-1.205,.3108;1.0271,1.506,1.3305;2.6581,-1.9993,-.7011;-1.0517,1.1396,.2064;3.9121,-1.8225,-1.4998;1.799,-3.156,-1.1149;-1.4509,1.1748,-1.2616;-1.8022,-.0354,.7877;-2.6826,-.5413,-.0909;-2.5881,.1878,-1.3622;-1.575,-.4628,2.1892;-3.7016,-1.6159,.1155;-5.0144,-1.0115,.5224;-6.1079,-1.0001,-.2291;3.9204,-.3844,1.4861;2.9352,1.6418,2.221;3.6059,1.2496,-2.0154;1.9704,.836,-1.5392;2.5369,2.4999,-1.4025;4.678,2.924,.1467;5.1015,1.6819,1.3245;5.4549,1.4335,-.3844;1.3865,-1.4467,.8443;-1.3495,2.0566,.7201;3.6823,-1.6416,-2.5533;4.5142,-2.7352,-1.4706;4.5368,-1.0042,-1.1461;.8947,-3.2338,-.5108;2.3424,-4.1013,-1.0329;1.4969,-3.0641,-2.162;-.6333,.8385,-1.9044;-1.7518,2.1645,-1.6058;-.5395,-.775,2.3446;-1.7607,.3641,2.8778;-2.2165,-1.2938,2.4761;-3.3612,-2.3129,.8846;-3.8233,-2.1916,-.8046;-5.0317,-.5362,1.4992;-7.0235,-.5361,.1155;-6.1322,-1.4557,-1.2123; 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 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1865.4436401387 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 1.856e-05 Time for diagonalization 0.251 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.229 sec Total time needed 0.486 sec 8 8 8 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 1 1 1 1 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.361,.9532,.3222;.4986,2.1816,2.1846;-3.296,.019,-2.3321;3.3709,1.2054,.1047;3.1057,-.0709,.8361;2.4743,1.2212,1.335;2.8253,1.4537,-1.2801;4.7237,1.846,.3145;2.3011,-1.205,.3108;1.0271,1.506,1.3305;2.6581,-1.9993,-.7011;-1.0517,1.1396,.2064;3.9121,-1.8225,-1.4998;1.799,-3.156,-1.1149;-1.4509,1.1748,-1.2616;-1.8022,-.0354,.7877;-2.6826,-.5413,-.0909;-2.5881,.1878,-1.3622;-1.575,-.4628,2.1892;-3.7016,-1.6159,.1155;-5.0144,-1.0115,.5224;-6.1079,-1.0001,-.2291;3.9204,-.3844,1.4861;2.9352,1.6418,2.2211;3.6059,1.2496,-2.0154;1.9704,.836,-1.5392;2.5369,2.4999,-1.4025;4.678,2.924,.1467;5.1015,1.6819,1.3245;5.4549,1.4335,-.3844;1.3865,-1.4467,.8443;-1.3495,2.0566,.7201;3.6823,-1.6416,-2.5533;4.5142,-2.7352,-1.4706;4.5368,-1.0042,-1.1461;.8947,-3.2338,-.5108;2.3424,-4.1013,-1.0329;1.4969,-3.0641,-2.162;-.6333,.8385,-1.9044;-1.7518,2.1645,-1.6058;-.5395,-.775,2.3446;-1.7607,.3641,2.8778;-2.2165,-1.2938,2.4761;-3.3612,-2.3129,.8846;-3.8233,-2.1916,-.8046;-5.0317,-.5362,1.4992;-7.0235,-.5361,.1155;-6.1322,-1.4557,-1.2123; 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" 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.361,.9532,.3222;.4986,2.1816,2.1846;-3.296,.019,-2.3321;3.3709,1.2054,.1047;3.1057,-.0709,.8361;2.4743,1.2212,1.335;2.8253,1.4537,-1.2801;4.7237,1.846,.3145;2.3011,-1.205,.3108;1.0271,1.506,1.3305;2.6581,-1.9993,-.7011;-1.0517,1.1396,.2064;3.9121,-1.8225,-1.4998;1.799,-3.156,-1.1149;-1.4509,1.1748,-1.2616;-1.8022,-.0354,.7877;-2.6826,-.5413,-.0909;-2.5881,.1878,-1.3622;-1.575,-.4628,2.1892;-3.7016,-1.6159,.1155;-5.0144,-1.0115,.5224;-6.1079,-1.0001,-.2291;3.9204,-.3844,1.4861;2.9352,1.6418,2.221;3.6059,1.2496,-2.0154;1.9704,.836,-1.5392;2.5369,2.4999,-1.4025;4.678,2.924,.1467;5.1015,1.6819,1.3245;5.4549,1.4335,-.3844;1.3865,-1.4467,.8443;-1.3495,2.0566,.7201;3.6823,-1.6416,-2.5533;4.5142,-2.7352,-1.4706;4.5368,-1.0042,-1.1461;.8947,-3.2338,-.5108;2.3424,-4.1013,-1.0329;1.4969,-3.0641,-2.162;-.6333,.8385,-1.9044;-1.7518,2.1645,-1.6058;-.5395,-.775,2.3446;-1.7607,.3641,2.8778;-2.2165,-1.2938,2.4761;-3.3612,-2.3129,.8846;-3.8233,-2.1916,-.8046;-5.0317,-.5362,1.4992;-7.0235,-.5361,.1155;-6.1322,-1.4557,-1.2123; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.6280 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 2899 GEPOL Volume 2235.4163 GEPOL Surface-area 1326.1446 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -965.42199776 1865.44364014 -2830.86563790 -5016.84189679 2185.97625889 -0.03071318 -1926.41287737 960.99087960 2.00461099 82.000107660541 82.000107660541 164.000215321082 -95.138260081967 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 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.7375 -523.0784 -522.9899 -283.3918 -282.1394 -281.5950 -280.5756 -280.2971 -279.9827 -279.9653 -279.9586 -279.7573 -279.7504 -279.7469 -279.7381 -279.5352 -279.3030 -279.2769 -279.1990 -279.1765 -279.1705 -279.1442 -33.6807 -31.7019 -31.0914 -27.3756 -26.9213 -25.1522 -25.0411 -23.9128 -23.3916 -23.0567 -22.2408 -21.9369 -21.7913 -21.4840 -21.2480 -20.1752 -18.9166 -18.2783 -18.2031 -18.0773 -17.2100 -16.8395 -16.2491 -16.2297 -15.7827 -15.6906 -15.4782 -15.4036 -15.0853 -15.0480 -14.6485 -14.5307 -14.3442 -14.3195 -14.1332 -13.9387 -13.7255 -13.6629 -13.3072 -13.2461 -13.0596 -12.9191 -12.8857 -12.7720 -12.6957 -12.4955 -12.4447 -12.3336 -12.2363 -11.9539 -11.7714 -11.4873 -10.9727 -10.8816 -10.2817 -10.0334 -9.8827 -9.4502 -9.3672 -8.6917 0.6494 2.1668 2.3562 2.5770 2.9753 3.3717 3.4447 3.7773 3.9036 4.1959 4.2861 4.4270 4.4853 4.7081 4.8580 4.9672 4.9963 5.1185 5.3229 5.3955 5.4375 5.4666 5.6320 5.7327 5.7962 5.9749 6.0313 6.1734 6.2626 6.2937 6.4319 6.5903 6.6388 6.7495 6.8726 6.9359 7.0448 7.1002 7.2081 7.2812 7.4217 7.6072 7.7204 7.8829 7.9534 8.1365 8.2093 8.3073 8.5183 8.6769 8.8453 8.9850 9.2109 9.2926 9.3872 9.5505 9.6221 9.7198 9.8219 10.0661 10.1110 10.2494 10.4147 10.5042 10.5666 10.7273 10.7930 11.0645 11.1806 11.4618 11.4806 11.5138 11.6424 11.8194 11.9018 12.1303 12.2585 12.4784 12.4863 12.6045 12.6386 12.7492 12.8223 12.9863 13.0412 13.1816 13.2449 13.3078 13.5828 13.6033 13.7151 13.8390 13.9558 13.9820 14.0599 14.1141 14.3119 14.3278 14.3694 14.4891 14.6147 14.6869 14.8098 14.8412 14.8923 15.0372 15.0976 15.1521 15.3371 15.3699 15.4622 15.5793 15.6789 15.7039 15.8083 15.9033 15.9316 16.0672 16.1004 16.2137 16.2646 16.4996 16.6330 16.6543 16.7887 16.8342 17.0902 17.1388 17.2454 17.3383 17.4876 17.5348 17.7920 17.8434 18.0499 18.1743 18.3225 18.3872 18.5325 18.7219 18.7728 18.9432 19.3024 19.4563 19.5883 19.6757 19.7572 19.8042 20.0140 20.1825 20.3953 20.4608 20.6346 20.7893 21.0436 21.1745 21.3441 21.4299 21.7074 22.1153 22.2337 22.5137 22.6452 22.9559 23.0861 23.2999 23.5200 23.6575 23.8729 24.1446 24.3097 24.5018 24.6939 24.8197 25.0717 25.2613 25.3117 25.4661 25.7182 25.9024 26.1932 26.2903 26.4915 26.7655 26.9123 27.0219 27.0556 27.1553 27.3346 27.5742 27.6781 27.7672 27.9183 28.0483 28.1751 28.1885 28.3867 28.4858 28.5489 28.6969 28.8856 28.9450 29.1724 29.3505 29.4244 29.5158 29.6594 29.7787 29.9252 30.0813 30.2737 30.3849 30.4937 30.6595 30.6968 30.8470 30.9192 31.0758 31.1875 31.3364 31.4843 31.6445 31.7112 31.8322 31.9160 32.2328 32.2809 32.4016 32.4792 32.7659 32.9000 33.1051 33.1436 33.3092 33.3507 33.4381 33.6353 33.7755 34.0698 34.1179 34.2205 34.2789 34.4689 34.6478 34.7926 34.9579 35.2087 35.2951 35.5852 35.7152 35.9106 36.0935 36.2273 36.3198 36.4016 36.5333 36.5716 36.8807 37.1067 37.1236 37.3168 37.4300 37.6954 37.8738 38.0027 38.1210 38.2708 38.4337 38.5113 38.7441 38.8324 38.8836 39.1589 39.2445 39.4263 39.4669 39.5853 39.9394 40.1011 40.2043 40.4095 40.6517 40.6733 40.8253 40.9537 40.9998 41.2765 41.3048 41.3847 41.5876 41.8163 41.9281 42.1441 42.2674 42.3370 42.4666 42.5407 42.6592 42.6884 42.8829 42.9888 43.0934 43.3428 43.4287 43.5072 43.5631 43.7137 43.8017 44.0041 44.0160 44.1126 44.1848 44.3854 44.5179 44.6336 44.6943 44.8051 44.9569 45.1282 45.2213 45.2965 45.5559 45.7433 45.8436 45.9832 46.0651 46.2309 46.3780 46.5665 46.6437 46.7910 46.9969 47.0816 47.2063 47.4983 47.8266 47.9657 48.1572 48.2330 48.7372 48.9524 49.0217 49.2799 49.6629 49.7674 50.0177 50.2145 50.4490 50.6803 50.8926 51.2773 51.4649 51.9154 52.0231 52.0958 52.3361 52.5142 52.7466 53.3306 53.4375 53.6751 53.9554 54.2587 54.4977 54.7951 55.2828 55.3251 55.7123 55.9981 56.1856 56.5255 56.7275 56.9611 57.1201 57.6154 57.8141 58.2397 58.7894 59.1067 59.2481 59.5796 59.7414 60.0327 60.2259 60.3395 60.6639 60.8559 61.2314 61.3203 61.5098 61.7557 61.8542 62.1714 62.6698 62.7851 63.0981 63.2916 63.5959 63.8903 63.9170 64.1886 64.8104 65.0533 65.2149 65.6470 65.8028 66.4026 66.5360 67.0508 67.4214 67.6803 68.1324 68.3694 68.5576 69.0904 69.3049 69.5501 70.2954 70.3931 70.6897 70.8273 71.1679 71.3285 71.4757 71.6450 71.7528 72.0282 72.4521 72.5800 72.6742 72.8819 73.1545 73.3726 73.5628 73.6147 73.6484 73.8435 73.9871 74.2716 74.5599 74.6956 74.8893 75.0832 75.1412 75.5334 75.7224 75.8003 76.0391 76.1372 76.4037 76.4780 76.7855 76.8002 77.0734 77.1574 77.2648 77.3972 77.6303 77.9355 78.0494 78.2586 78.6640 78.7452 78.9842 79.0872 79.1939 79.4375 79.4662 79.5656 79.6927 79.9350 80.0018 80.1635 80.2390 80.4240 80.6725 80.7463 80.8564 80.9662 81.0808 81.2764 81.4348 81.5696 81.6832 81.8714 82.0645 82.2265 82.3433 82.4807 82.6501 82.8502 82.9682 83.0892 83.2424 83.4744 83.6012 83.6823 83.7881 83.9176 84.0960 84.2430 84.4276 84.5060 84.6926 84.7904 84.9713 85.1607 85.3032 85.3391 85.4346 85.6332 85.7316 85.8676 86.0046 86.1864 86.2780 86.5081 86.5451 86.7160 86.8535 86.9771 87.0407 87.3130 87.4685 87.5453 87.8167 87.9667 88.1125 88.1577 88.4901 88.5297 88.7335 88.7709 88.9907 89.0273 89.1040 89.2597 89.3699 89.6532 89.7124 90.0810 90.2153 90.3423 90.4922 90.8510 91.0033 91.1552 91.2801 91.3149 91.4147 91.6675 91.7384 91.8675 91.9427 92.1860 92.3237 92.6012 92.6594 92.8092 92.9697 93.0962 93.1253 93.2735 93.5386 93.6832 93.8296 93.9105 94.0988 94.1774 94.3490 94.5419 94.6669 94.7793 94.9338 95.1136 95.2007 95.3086 95.5422 95.6269 95.8009 96.1178 96.1562 96.4614 96.5312 96.7338 96.7460 96.8655 96.9278 97.2135 97.3435 97.3869 97.5965 97.6260 97.7065 97.9316 98.1116 98.1701 98.4136 98.5453 98.7015 98.8718 98.9231 99.0019 99.3286 99.4320 99.6103 99.7530 99.8589 100.2475 100.3603 100.5539 100.7064 100.8601 100.9384 101.0239 101.1686 101.4498 101.5287 101.7123 101.8192 101.9649 102.1239 102.1676 102.4475 102.5638 102.7319 102.7819 103.0882 103.2938 103.5272 103.5927 103.7189 103.8271 103.9271 104.2841 104.4429 104.4862 104.6228 104.8382 105.1832 105.4413 105.5413 105.7950 105.9247 106.1722 106.3410 106.4974 106.5676 106.9745 107.0265 107.2590 107.2965 107.3553 107.6147 107.8455 107.9773 108.1657 108.3905 108.5290 108.6825 108.8676 109.0165 109.2546 109.3242 109.4979 109.6537 109.7833 110.0343 110.0454 110.2030 110.3277 110.4451 110.6175 110.7527 110.9120 110.9699 111.2678 111.4272 111.5675 111.7860 111.8975 112.0435 112.1542 112.3763 112.4923 112.5851 112.7434 112.8642 112.9457 113.0396 113.2236 113.4713 113.7103 113.7197 113.9754 114.1992 114.2692 114.4874 114.6859 114.8124 114.9694 115.0464 115.1196 115.2261 115.4872 115.5514 115.9305 116.0943 116.1348 116.2187 116.3242 116.5434 116.5566 116.7317 116.9363 116.9977 117.2030 117.3758 117.4942 117.6639 117.7934 117.8703 117.9917 118.2751 118.3383 118.4349 118.5398 118.7482 119.0662 119.2658 119.5321 119.6777 119.8947 119.9297 120.0016 120.2411 120.3611 120.5839 120.8544 121.0571 121.2141 121.3898 121.4723 121.7180 121.8850 122.1526 122.2590 122.6856 122.8540 122.9699 123.2389 123.6191 123.6901 123.7993 124.1234 124.4378 124.5159 124.6065 124.9492 125.3147 125.5608 125.8283 126.1012 126.2376 126.6160 126.6791 127.0492 127.3867 127.5565 127.8303 128.2258 128.4172 128.8018 128.9277 129.0547 129.2740 129.3223 129.6288 129.7048 129.9403 130.1700 130.1912 130.5293 130.6198 130.7829 131.0590 131.2524 131.4554 131.5742 131.7103 132.0978 132.2727 132.5413 133.1380 133.3437 133.6249 133.7938 133.8994 134.1015 134.2101 134.4171 134.5307 134.7059 134.9945 135.3601 135.5571 136.2962 136.3795 136.5755 137.0212 137.3642 137.4872 137.7916 137.9836 138.1807 138.4284 138.6457 138.8563 139.2601 139.6297 140.4769 140.6817 140.8313 140.9923 141.4232 141.5292 141.7666 141.9590 141.9892 142.0689 142.2375 142.6940 143.0496 143.1472 143.6751 143.8245 144.0216 144.0839 144.3362 144.5320 144.7049 144.8943 145.0625 145.3895 145.6140 145.6313 145.8258 145.9573 146.0277 146.2193 146.5421 146.9440 147.3505 147.3742 147.5200 147.6746 147.7364 148.0832 148.3414 148.5856 148.8595 148.9667 149.2157 149.5778 149.6330 149.6978 149.8104 150.0876 150.1532 150.3226 150.3512 150.6460 150.7998 150.9435 151.1220 151.2692 151.4951 151.6210 152.1068 152.1773 152.6458 152.7933 153.1260 153.4498 153.6303 153.8957 154.2270 154.4109 154.6674 155.2968 155.3320 156.0146 156.3168 156.5835 156.8699 157.2106 157.5006 157.6881 157.8612 158.0622 158.2954 158.6526 158.7898 159.1027 159.3081 159.5317 159.7838 160.0256 160.3183 160.5948 161.0290 161.3614 161.5715 162.1578 163.1534 165.5511 166.1661 168.8911 171.6405 172.7488 173.1395 174.6875 176.0605 176.9328 177.3355 178.0712 179.8192 182.0534 182.4044 185.6376 187.0837 188.1487 188.4523 188.8682 194.3188 194.7079 195.3573 195.9441 196.7160 199.0098 206.1188 209.0260 614.1898 621.8181 626.5363 627.6188 632.6657 633.5177 637.4164 638.2241 640.1240 640.9567 643.0258 643.5353 644.8120 645.2117 646.1571 648.1577 649.1879 650.5211 651.8914 1199.2690 1199.5940 1214.1132 -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 47 O O O 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 H H H H H -0.262862 -0.470604 -0.447865 0.082166 -0.000913 -0.096660 -0.285472 -0.272086 -0.273150 0.386950 -0.010922 0.209811 -0.263612 -0.233265 -0.134175 -0.027910 -0.075446 0.287268 -0.250488 -0.109569 -0.177449 -0.276182 0.114226 0.091933 0.095678 0.089406 0.114857 0.098867 0.087953 0.090937 0.112522 0.109140 0.100574 0.106449 0.090817 0.087241 0.096258 0.094392 0.102836 0.099022 0.111401 0.118872 0.102823 0.109944 0.095690 0.140334 0.128461 0.111802 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 O O O 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 H H H H H 8.2629 8.4706 8.4479 5.9178 6.0009 6.0967 6.2855 6.2721 6.2732 5.6130 6.0109 5.7902 6.2636 6.2333 6.1342 6.0279 6.0754 5.7127 6.2505 6.1096 6.1774 6.2762 0.8858 0.9081 0.9043 0.9106 0.8851 0.9011 0.9120 0.9091 0.8875 0.8909 0.8994 0.8936 0.9092 0.9128 0.9037 0.9056 0.8972 0.9010 0.8886 0.8811 0.8972 0.8901 0.9043 0.8597 0.8715 0.8882 8.0000 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2629 -0.4706 -0.4479 0.0822 -0.0009 -0.0967 -0.2855 -0.2721 -0.2732 0.3870 -0.0109 0.2098 -0.2636 -0.2333 -0.1342 -0.0279 -0.0754 0.2873 -0.2505 -0.1096 -0.1774 -0.2762 0.1142 0.0919 0.0957 0.0894 0.1149 0.0989 0.0880 0.0909 0.1125 0.1091 0.1006 0.1064 0.0908 0.0872 0.0963 0.0944 0.1028 0.0990 0.1114 0.1189 0.1028 0.1099 0.0957 0.1403 0.1285 0.1118 2.1022 2.0323 2.0539 3.6982 3.7645 3.8739 3.8878 3.9111 3.8779 4.1536 3.6857 3.7687 3.9336 3.9290 3.9212 3.7275 3.4239 4.0862 3.9438 3.8697 3.7877 3.9561 1.0047 1.0272 0.9998 1.0080 1.0013 1.0007 1.0059 1.0036 1.0067 1.0312 0.9959 1.0006 1.0058 1.0071 0.9972 0.9965 1.0257 1.0249 0.9980 1.0029 1.0055 1.0043 1.0214 1.0004 1.0030 1.0138 2.1022 2.0323 2.0539 3.6982 3.7645 3.8739 3.8878 3.9111 3.8779 4.1536 3.6857 3.7687 3.9336 3.9290 3.9212 3.7275 3.4239 4.0862 3.9438 3.8697 3.7877 3.9561 1.0047 1.0272 0.9998 1.0080 1.0013 1.0007 1.0059 1.0036 1.0067 1.0312 0.9959 1.0006 1.0058 1.0071 0.9972 0.9965 1.0257 1.0249 0.9980 1.0029 1.0055 1.0043 1.0214 1.0004 1.0030 1.0138 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.1703 0.8169 1.8629 2.0142 0.9423 0.8717 0.9103 0.9426 0.9213 0.9310 1.0057 1.0329 1.0254 0.9955 1.0023 0.9880 0.9941 0.9838 0.9926 1.8602 0.9921 0.9479 0.9554 0.9352 0.9825 0.9685 0.9867 0.9827 1.0084 1.0034 0.9824 0.9803 1.0190 0.9769 0.9776 1.6376 0.9551 0.9992 0.9047 0.9674 0.9828 0.9986 0.9131 1.0160 1.0100 1.9072 0.9750 0.9972 1.0010 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 32 12 33 12 34 13 35 13 36 13 37 14 17 14 38 14 39 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 43 19 44 20 21 20 45 21 46 21 47 -0.025727876 -965.447725637256 14.17898 -12.41380 1.76518 -8.66759 7.95944 -0.70815 -3.12324 3.72496 0.60172 1.99485 5.07049