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:-.2908,.6143,.2669;1.0878,.7457,-1.4796;-4.0818,-1.2703,-1.5913;3.3065,1.0384,.7168;3.2377,-.4298,.4363;1.9529,.3525,.7312;3.6764,2.026,-.3621;3.8165,1.4512,2.0776;3.5376,-1.0119,-.8848;.9224,.5894,-.293;4.0909,-2.2091,-1.1143;-1.4098,.8798,-.5808;4.4816,-3.2074,-.0675;4.3712,-2.6543,-2.5191;-1.8558,-.3141,-1.4166;-2.5801,1.1943,.3118;-3.6623,.4692,-.0099;-3.3195,-.4802,-1.0757;-2.4548,2.2185,1.3761;-5.0213,.5186,.612;-5.1073,-.4071,1.7897;-5.3479,-.0182,3.0355;3.5149,-1.053,1.2789;1.5417,.1824,1.7193;3.383,1.7321,-1.3653;3.2239,2.9987,-.1586;4.7593,2.1654,-.3679;3.5422,.735,2.8533;4.9056,1.531,2.0707;3.4144,2.4246,2.3664;3.3094,-.4062,-1.7528;-1.1901,1.7496,-1.2078;5.5395,-3.4679,-.1628;3.9243,-4.1388,-.2026;4.3167,-2.8719,.9548;3.8715,-3.6016,-2.7398;5.4402,-2.8286,-2.6709;4.0431,-1.9226,-3.2576;-1.3185,-1.2246,-1.1392;-1.718,-.1689,-2.4883;-1.8902,1.8211,2.2232;-1.9098,3.0936,1.0173;-3.4231,2.5441,1.752;-5.765,.2281,-.1359;-5.2626,1.5376,.9204;-4.9469,-1.4609,1.5801;-5.394,-.7307,3.8495;-5.5164,1.0225,3.2891; 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 1783.8001486904 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 1.624e-05 Time for diagonalization 0.248 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.232 sec Total time needed 0.487 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:-.2908,.6143,.2669;1.0878,.7457,-1.4796;-4.0818,-1.2703,-1.5913;3.3065,1.0384,.7168;3.2377,-.4298,.4363;1.9529,.3525,.7312;3.6764,2.026,-.3621;3.8165,1.4512,2.0776;3.5376,-1.0119,-.8848;.9224,.5894,-.293;4.0909,-2.2091,-1.1143;-1.4098,.8798,-.5808;4.4816,-3.2074,-.0675;4.3712,-2.6543,-2.5191;-1.8558,-.3141,-1.4166;-2.5801,1.1943,.3118;-3.6623,.4692,-.0099;-3.3195,-.4802,-1.0757;-2.4548,2.2185,1.3761;-5.0213,.5186,.612;-5.1073,-.4071,1.7897;-5.3479,-.0182,3.0355;3.5149,-1.053,1.2789;1.5417,.1824,1.7193;3.383,1.7321,-1.3653;3.2239,2.9987,-.1586;4.7593,2.1654,-.3679;3.5422,.735,2.8533;4.9056,1.531,2.0707;3.4144,2.4246,2.3664;3.3094,-.4062,-1.7528;-1.1901,1.7496,-1.2078;5.5395,-3.4679,-.1628;3.9243,-4.1388,-.2026;4.3167,-2.8719,.9548;3.8715,-3.6016,-2.7398;5.4402,-2.8286,-2.6709;4.0431,-1.9226,-3.2576;-1.3185,-1.2246,-1.1392;-1.718,-.1689,-2.4883;-1.8902,1.8211,2.2232;-1.9098,3.0936,1.0173;-3.4231,2.5441,1.752;-5.765,.2281,-.1359;-5.2626,1.5376,.9204;-4.9469,-1.4609,1.5801;-5.394,-.7307,3.8495;-5.5164,1.0225,3.2891; 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:-.2908,.6143,.2669;1.0878,.7457,-1.4796;-4.0818,-1.2703,-1.5913;3.3065,1.0384,.7168;3.2377,-.4298,.4363;1.9529,.3525,.7312;3.6764,2.026,-.3621;3.8165,1.4512,2.0776;3.5376,-1.0119,-.8848;.9224,.5894,-.293;4.0909,-2.2091,-1.1143;-1.4098,.8798,-.5808;4.4816,-3.2074,-.0675;4.3712,-2.6543,-2.5191;-1.8558,-.3141,-1.4166;-2.5801,1.1943,.3118;-3.6623,.4692,-.0099;-3.3195,-.4802,-1.0757;-2.4548,2.2185,1.3761;-5.0213,.5186,.612;-5.1073,-.4071,1.7897;-5.3479,-.0182,3.0355;3.5149,-1.053,1.2789;1.5417,.1824,1.7193;3.383,1.7321,-1.3653;3.2239,2.9987,-.1586;4.7593,2.1654,-.3679;3.5422,.735,2.8533;4.9056,1.531,2.0707;3.4144,2.4246,2.3664;3.3094,-.4062,-1.7528;-1.1901,1.7496,-1.2078;5.5395,-3.4679,-.1628;3.9243,-4.1388,-.2026;4.3167,-2.8719,.9548;3.8715,-3.6016,-2.7398;5.4402,-2.8286,-2.6709;4.0431,-1.9226,-3.2576;-1.3185,-1.2246,-1.1392;-1.718,-.1689,-2.4883;-1.8902,1.8211,2.2232;-1.9098,3.0936,1.0173;-3.4231,2.5441,1.752;-5.765,.2281,-.1359;-5.2626,1.5376,.9204;-4.9469,-1.4609,1.5801;-5.394,-.7307,3.8495;-5.5164,1.0225,3.2891; 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 2896 GEPOL Volume 2232.7523 GEPOL Surface-area 1332.4263 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -965.42772861 1783.80014869 -2749.22787730 -4854.06096286 2104.83308556 -0.02915433 -1926.41574238 960.98801377 2.00461995 82.000060847398 82.000060847398 164.000121694796 -95.136561544152 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 -524.7226 -523.0781 -523.0384 -283.3674 -282.1385 -281.5683 -280.5620 -280.3113 -280.0137 -280.0016 -279.9305 -279.7778 -279.7492 -279.7368 -279.7364 -279.5346 -279.3167 -279.2708 -279.2109 -279.1847 -279.1551 -279.1288 -33.6746 -31.6948 -31.1012 -27.3530 -26.9499 -25.1585 -25.0361 -23.8366 -23.4784 -23.0718 -22.3722 -21.9295 -21.7645 -21.5178 -21.2417 -20.1089 -18.6635 -18.2218 -18.0985 -17.9487 -17.2902 -17.0219 -16.4960 -16.2369 -15.9020 -15.6392 -15.5326 -15.3473 -15.0422 -14.7874 -14.5960 -14.4988 -14.3814 -14.2877 -14.0997 -13.8936 -13.8454 -13.7486 -13.3562 -13.2447 -13.1070 -12.9900 -12.8560 -12.7914 -12.5577 -12.5237 -12.4392 -12.2993 -12.0690 -12.0411 -11.8598 -11.3528 -11.1778 -11.1449 -10.3988 -10.0845 -9.8349 -9.5879 -9.3304 -8.4125 0.6892 1.9568 2.3226 2.8845 3.1771 3.5069 3.5326 3.7221 3.9754 4.0075 4.3013 4.5383 4.6064 4.7196 4.8137 4.8905 4.9972 5.1272 5.2502 5.4051 5.4741 5.5138 5.5868 5.6474 5.8103 5.9811 6.1623 6.1969 6.2932 6.3588 6.5090 6.5574 6.5637 6.6620 6.7162 6.8208 6.9190 7.0370 7.1735 7.3219 7.3788 7.6027 7.6630 7.8075 7.8777 8.0717 8.0786 8.1372 8.3229 8.3591 8.5925 8.6783 8.8029 8.9109 9.1170 9.1982 9.3129 9.4335 9.6134 9.7723 9.9775 10.1508 10.2375 10.6038 10.7587 10.8824 10.9172 10.9534 11.0379 11.0716 11.2039 11.3243 11.5178 11.6904 11.7368 11.8172 12.0394 12.1041 12.2912 12.3689 12.4733 12.7078 12.7808 12.8571 13.0142 13.1492 13.2949 13.3124 13.4096 13.5088 13.5602 13.6345 13.7185 13.8348 13.8817 13.9966 14.1522 14.2303 14.2916 14.3838 14.4273 14.5141 14.6278 14.7086 14.7557 14.8984 14.9223 15.0340 15.1127 15.1848 15.2616 15.3819 15.3999 15.4513 15.5273 15.6470 15.7709 15.8179 15.9183 15.9376 16.0450 16.2505 16.4126 16.4905 16.5630 16.6759 16.8416 16.8548 17.0243 17.1245 17.1820 17.3230 17.5477 17.6128 17.7113 17.8416 17.9754 18.2591 18.3873 18.4811 18.5555 18.7192 18.9720 19.0931 19.2897 19.4181 19.6974 19.8891 19.9832 20.0795 20.2518 20.4293 20.7275 20.7937 20.8660 20.9596 21.1872 21.2738 21.4271 21.7016 21.7600 22.0774 22.2959 22.6596 22.7426 23.1415 23.2737 23.5520 23.6312 23.7465 24.0169 24.3201 24.4189 24.6991 24.7432 24.8248 24.8635 25.3110 25.3499 25.5649 25.6571 25.9706 26.1633 26.3717 26.4700 26.5282 26.6788 26.8339 27.1700 27.2324 27.3228 27.4619 27.6383 27.7757 27.9182 28.1367 28.2595 28.2863 28.4355 28.5810 28.7167 28.8755 28.9955 29.1360 29.2245 29.2816 29.5415 29.5856 29.6089 29.7533 29.9164 30.1407 30.2292 30.2572 30.3659 30.5027 30.6195 30.8261 30.9771 31.0750 31.2339 31.5137 31.6434 31.7636 31.7860 31.8608 31.9979 32.0544 32.1457 32.2549 32.3854 32.5639 32.6534 32.8251 33.0018 33.1121 33.1794 33.4038 33.5301 33.5752 33.6712 33.7295 34.1137 34.2717 34.4246 34.7235 34.8558 34.9878 35.4420 35.5559 35.6355 35.7410 35.8989 36.0444 36.2089 36.4655 36.6023 36.7620 36.9255 37.2242 37.3276 37.4452 37.5874 37.7233 37.7442 37.8278 38.0508 38.0678 38.2167 38.2993 38.6704 38.8120 38.8982 38.9857 39.2272 39.2813 39.4010 39.5160 39.6524 39.9176 39.9516 40.2489 40.4651 40.6346 40.9343 41.0625 41.2368 41.3472 41.4090 41.4474 41.6026 41.7029 41.7653 41.9713 42.1474 42.2069 42.2479 42.3778 42.4844 42.6431 42.7115 42.8441 43.0334 43.0748 43.1543 43.3563 43.5225 43.5774 43.6742 43.8613 43.9726 44.0682 44.0897 44.3038 44.5027 44.6126 44.6495 44.6896 44.7517 44.8787 45.1086 45.2996 45.4543 45.5724 45.7424 45.8284 45.9618 46.0713 46.2424 46.4121 46.5534 46.9263 46.9697 47.1510 47.2627 47.3703 47.6177 47.7077 47.9629 48.0724 48.4679 48.4974 48.7768 48.8579 49.1985 49.4570 49.6045 49.8296 50.1892 50.6251 50.7631 50.9002 51.1496 51.5545 51.6223 51.8252 52.1059 52.4383 52.9614 53.2238 53.5776 53.8236 53.8603 54.2594 54.3408 54.4614 55.4328 55.5950 55.8836 56.2527 56.3607 56.6444 56.9786 57.3003 57.6014 57.7198 57.8033 57.9593 58.0867 58.6244 58.8544 59.3859 59.7428 59.8714 60.3565 60.4228 60.7074 60.9516 61.1632 61.4382 61.5103 61.8235 62.1470 62.3222 62.5576 62.6653 63.0761 63.1405 63.4558 64.1309 64.5724 64.7277 64.9074 65.3255 65.5745 65.7687 66.4425 66.7903 67.0219 67.1070 67.5226 67.8253 67.9652 68.7285 69.0515 69.3432 69.4509 69.7287 70.0951 70.3268 70.6950 70.8116 71.0898 71.3055 71.4918 71.7491 71.8318 71.8683 72.0224 72.3239 72.6481 72.8323 73.0926 73.2616 73.4392 73.5371 73.7794 73.8203 74.0775 74.3187 74.6760 74.8001 74.9626 75.1479 75.2521 75.5442 75.7375 75.7936 76.1793 76.3071 76.5055 76.6913 76.9415 77.1465 77.2711 77.3383 77.6036 77.7397 77.8782 78.1113 78.4528 78.6731 78.7626 78.8430 78.9401 79.0556 79.1756 79.3507 79.3941 79.5801 79.6547 79.7925 79.9763 80.1163 80.1831 80.2810 80.5321 80.7074 80.7979 80.9977 81.0762 81.2266 81.3073 81.5881 81.6168 81.7530 81.9445 82.0054 82.1232 82.3070 82.3918 82.5655 82.7071 83.0528 83.1053 83.2698 83.3872 83.5932 83.6260 83.7137 83.9151 84.1086 84.3886 84.4241 84.7010 84.7278 84.8406 85.0078 85.0912 85.1172 85.2024 85.4446 85.5289 85.6471 85.9200 86.0097 86.2059 86.3472 86.4727 86.6197 86.6558 86.7553 86.9201 87.0786 87.1162 87.2953 87.4127 87.5563 87.6567 87.6898 87.9214 88.1962 88.5306 88.6706 88.7109 89.0552 89.1012 89.4413 89.5815 89.7270 89.7856 89.8956 89.9709 90.0977 90.3038 90.4639 90.6246 90.7700 90.8859 91.0794 91.2393 91.4779 91.5852 91.7563 91.9217 92.1259 92.2539 92.3740 92.5098 92.5899 92.8771 92.9485 93.1539 93.2560 93.3936 93.4967 93.7769 93.8951 94.0197 94.1924 94.3985 94.5677 94.6365 94.8772 94.9629 95.0283 95.1986 95.3729 95.5259 95.7082 95.8687 96.0177 96.1486 96.2475 96.4338 96.5444 96.6517 96.8105 96.9197 97.0581 97.1137 97.3586 97.4991 97.7303 97.8102 97.9636 98.1871 98.3897 98.6512 98.8500 98.9295 98.9712 99.0451 99.1802 99.3998 99.4958 99.5190 99.7723 99.8768 100.2040 100.3643 100.4122 100.5605 100.7230 100.8494 100.9547 101.0203 101.1509 101.2307 101.2770 101.6647 101.8593 102.2112 102.4394 102.4706 102.5072 102.6986 102.8023 103.1545 103.3857 103.5429 103.6770 103.7792 103.9528 103.9691 104.0331 104.4453 104.5208 104.7347 104.9080 105.0108 105.3958 105.4521 105.7287 105.7878 105.8297 106.2829 106.4140 106.5884 106.8779 106.9557 107.2493 107.3520 107.6602 107.8434 107.9803 108.0989 108.3591 108.4645 108.6226 108.8199 108.9244 109.0554 109.2544 109.3216 109.3905 109.6819 109.7913 109.9469 109.9968 110.0882 110.1538 110.5035 110.6379 110.7652 110.9362 110.9957 111.1768 111.2027 111.4318 111.6127 111.8065 111.9590 111.9990 112.2294 112.3532 112.7667 112.8293 112.8800 113.0397 113.1372 113.3533 113.5601 113.6289 113.8927 113.9354 114.1044 114.1614 114.2726 114.4943 114.5716 114.9454 115.0780 115.1759 115.2139 115.3112 115.6831 115.8038 115.8369 116.0066 116.1626 116.2816 116.3190 116.6415 116.7602 116.8902 116.9450 117.0607 117.1257 117.1955 117.3085 117.4211 117.6248 117.9302 118.0900 118.0951 118.5200 118.6486 118.7920 118.8602 118.9672 119.1802 119.3338 119.5564 119.7863 120.0260 120.0680 120.4847 120.6600 120.7610 121.1431 121.3695 121.4230 121.6941 121.9464 122.0245 122.3167 122.5841 122.8666 122.9724 123.0251 123.3247 123.4460 123.5782 123.7373 124.0529 124.1841 124.4172 124.6951 125.3398 125.5608 125.7210 125.9298 126.1054 126.4089 126.6209 127.1650 127.3894 127.7226 127.8146 128.0151 128.3384 128.6765 128.9440 129.1486 129.2307 129.3327 129.4261 129.8104 129.9240 130.0015 130.1663 130.2864 130.4752 130.5793 130.6491 130.9623 131.0542 131.2589 131.5778 131.7554 132.1414 132.3068 132.7496 132.9441 133.1344 133.5228 133.7366 133.8878 134.0371 134.1941 134.4204 134.5632 134.7615 135.1786 135.3401 135.6679 135.9153 136.9042 137.0180 137.1097 137.4611 137.7057 137.9616 138.5126 138.5561 138.8557 138.9434 139.1760 139.6232 140.1175 140.2224 140.4493 140.7852 140.8744 141.0223 141.2997 141.7663 141.9928 142.0765 142.4937 142.6670 142.9366 143.1416 143.4014 143.7845 143.9811 144.0606 144.3842 144.6298 144.7656 144.9923 145.0758 145.4084 145.5213 145.7114 145.8432 146.0806 146.2125 146.2654 146.5788 146.6374 146.7439 146.9333 147.2667 147.3375 147.6864 148.1309 148.2374 148.6521 148.8579 148.9562 148.9802 149.1608 149.4252 149.6114 149.6678 149.8409 150.0837 150.2660 150.5592 150.6741 150.7660 150.7775 150.9303 151.3781 151.4975 151.5708 151.7620 152.0427 152.3832 152.7427 153.0276 153.4444 153.8007 154.0318 154.1344 154.4808 154.7461 155.1492 155.7276 156.2664 156.7694 156.8439 157.1785 157.2249 157.4460 157.5571 157.7049 157.8197 158.1113 158.3877 158.6747 158.8715 159.3375 159.5010 159.5599 160.2911 160.6398 160.8470 161.0248 162.2993 162.5868 163.1051 164.8674 166.2728 168.5549 168.7187 171.3227 172.3929 172.9850 174.6984 176.3785 176.8696 178.0416 178.8180 179.3429 182.0972 182.7465 185.6160 187.1764 187.2391 188.5590 189.2661 193.2699 193.6712 195.1887 196.2291 196.3068 199.6136 205.5552 208.2814 613.0729 621.4188 625.6493 627.2570 632.0537 633.5989 637.3489 637.8318 640.2695 640.7436 642.1658 643.3901 644.9371 645.2012 645.9899 647.4865 649.2016 649.8549 651.5662 1199.1898 1201.1463 1214.1636 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 -0.296595 -0.471132 -0.450851 0.097183 0.027379 -0.070329 -0.281494 -0.262071 -0.284539 0.384232 -0.061317 0.247096 -0.254056 -0.216635 -0.144145 -0.051405 -0.046924 0.295161 -0.271383 -0.106316 -0.174755 -0.283456 0.116909 0.094655 0.095500 0.100544 0.097814 0.086181 0.095104 0.093321 0.120945 0.103107 0.094864 0.096974 0.087561 0.091581 0.092685 0.087591 0.102840 0.102121 0.114080 0.117159 0.099238 0.098723 0.103631 0.141977 0.129489 0.111755 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 8.2966 8.4711 8.4509 5.9028 5.9726 6.0703 6.2815 6.2621 6.2845 5.6158 6.0613 5.7529 6.2541 6.2166 6.1441 6.0514 6.0469 5.7048 6.2714 6.1063 6.1748 6.2835 0.8831 0.9053 0.9045 0.8995 0.9022 0.9138 0.9049 0.9067 0.8791 0.8969 0.9051 0.9030 0.9124 0.9084 0.9073 0.9124 0.8972 0.8979 0.8859 0.8828 0.9008 0.9013 0.8964 0.8580 0.8705 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 -0.2966 -0.4711 -0.4509 0.0972 0.0274 -0.0703 -0.2815 -0.2621 -0.2845 0.3842 -0.0613 0.2471 -0.2541 -0.2166 -0.1441 -0.0514 -0.0469 0.2952 -0.2714 -0.1063 -0.1748 -0.2835 0.1169 0.0947 0.0955 0.1005 0.0978 0.0862 0.0951 0.0933 0.1209 0.1031 0.0949 0.0970 0.0876 0.0916 0.0927 0.0876 0.1028 0.1021 0.1141 0.1172 0.0992 0.0987 0.1036 0.1420 0.1295 0.1118 2.1290 2.0282 2.0520 3.7238 3.7391 3.8491 3.9046 3.9088 3.8479 4.0982 3.7944 3.7778 3.9387 3.9218 3.8947 3.7602 3.4262 4.0687 3.9509 3.8606 3.7945 3.9481 1.0017 1.0285 1.0152 0.9988 1.0004 1.0055 1.0018 1.0026 1.0221 1.0160 0.9969 0.9967 1.0141 0.9968 0.9961 1.0093 1.0249 1.0248 0.9996 1.0010 1.0054 1.0216 1.0046 1.0047 1.0035 1.0098 2.1290 2.0282 2.0520 3.7238 3.7391 3.8491 3.9046 3.9088 3.8479 4.0982 3.7944 3.7778 3.9387 3.9218 3.8947 3.7602 3.4262 4.0687 3.9509 3.8606 3.7945 3.9481 1.0017 1.0285 1.0152 0.9988 1.0004 1.0055 1.0018 1.0026 1.0221 1.0160 0.9969 0.9967 1.0141 0.9968 0.9961 1.0093 1.0249 1.0248 0.9996 1.0010 1.0054 1.0216 1.0046 1.0047 1.0035 1.0098 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.1536 0.8468 1.8392 2.0046 0.9197 0.8738 0.9472 0.9360 0.8682 0.9520 1.0207 1.0075 1.0403 0.9933 0.9887 0.9884 0.9869 0.9939 0.9926 1.8615 0.9751 0.9730 0.9601 0.9359 0.9696 0.9586 0.9833 0.9835 1.0025 0.9815 0.9805 1.0013 1.0103 0.9712 0.9687 1.6645 0.9683 0.9976 0.9051 0.9728 0.9816 0.9967 0.9212 0.9997 1.0167 1.9010 0.9758 0.9976 1.0030 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 -0.021818441 -965.449547047664 19.11392 -17.81848 1.29544 -0.21455 1.47304 1.25850 7.94886 -6.05902 1.88984 2.61409 6.64449