Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 3 3 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 5 325.17800959999977 AuxInfo=1/0/N:12,13,23,21,22,17,18,11,20,10,19,16,9,15,14,24,1,2,3,8,7,6,5,4/E:(1,2)(4,5)(6,7)(17,18,19)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,22.1,23.1/rA:45nFFFOO1O1NNCCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s9;s10;s10;s4s5s7;s6s8;s15;s16;s16;;s4;s17s19;s18s19;s19;s1s2s3s20;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s7;s8;s17;s18;s20;s20;s21;s22;s23;s23;s23;/rC:-.133,-3.7536,.8326;-2.2375,-3.8146,.359;-.7638,-3.8699,-1.2178;.1251,-1.3029,-.523;.6945,-.803,1.6053;.6048,2.0512,-1.8532;2.0764,-.338,-.1473;1.1563,2.2886,.3242;2.9472,.5963,.5364;4.4298,.2987,.275;2.5683,2.0411,.1662;4.7914,.2506,-1.207;4.8529,-.9898,.9705;.954,-.8051,.4221;.2686,2.1808,-.6811;-1.1751,2.2394,-.3045;-2.0939,2.6563,-1.2646;-1.6519,1.8281,.9394;-3.9317,2.2766,.2623;-1.1223,-1.8138,-.1131;-3.4486,2.6837,-.9798;-3.0098,1.8452,1.2132;-5.3957,2.3164,.5768;-1.0568,-3.3222,-.033;2.7707,.4717,1.6064;4.9857,1.1259,.7301;3.1204,2.7276,.8089;2.8493,2.2668,-.8614;5.8713,.151,-1.3261;4.3375,-.6068,-1.7093;4.4939,1.1506,-1.7471;4.3147,-1.8528,.5734;5.9189,-1.1763,.8298;4.6661,-.9474,2.0452;2.1063,-.3354,-1.1578;.8207,2.4411,1.2614;-1.7503,2.966,-2.2431;-.98,1.4561,1.7025;-1.8543,-1.5322,-.871;-1.4498,-1.4105,.8458;-4.1437,3.019,-1.7403;-3.3572,1.5068,2.1821;-5.6946,1.4739,1.2005;-5.6513,3.2268,1.1238;-6.0026,2.3003,-.3279; 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 1407 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 1038 ENuc 2244.4415442834 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 6.463e-06 Time for diagonalization 0.375 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.171 sec Total time needed 0.551 sec 9 9 9 8 8 8 7 7 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 1 325.17800959999977 AuxInfo=1/0/N:12,13,23,21,22,17,18,11,20,10,19,16,9,15,14,24,1,2,3,8,7,6,5,4/E:(1,2)(4,5)(6,7)(17,18,19)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,22.1,23.1/rA:45nFFFOO1O1NNCCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s9;s10;s10;s4s5s7;s6s8;s15;s16;s16;;s4;s17s19;s18s19;s19;s1s2s3s20;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s7;s8;s17;s18;s20;s20;s21;s22;s23;s23;s23;/rC:-.133,-3.7536,.8326;-2.2375,-3.8146,.359;-.7638,-3.8699,-1.2178;.1251,-1.3029,-.523;.6945,-.803,1.6053;.6048,2.0512,-1.8532;2.0764,-.338,-.1473;1.1563,2.2886,.3242;2.9472,.5963,.5364;4.4298,.2987,.275;2.5683,2.0411,.1662;4.7914,.2506,-1.207;4.8529,-.9898,.9705;.954,-.8051,.4221;.2686,2.1808,-.6811;-1.1751,2.2394,-.3045;-2.0939,2.6563,-1.2646;-1.6519,1.8281,.9394;-3.9317,2.2766,.2623;-1.1223,-1.8138,-.1131;-3.4486,2.6837,-.9798;-3.0098,1.8452,1.2132;-5.3957,2.3164,.5768;-1.0568,-3.3222,-.033;2.7707,.4717,1.6064;4.9857,1.1259,.7301;3.1204,2.7276,.8089;2.8493,2.2668,-.8614;5.8713,.151,-1.3261;4.3375,-.6068,-1.7093;4.4939,1.1506,-1.7471;4.3147,-1.8528,.5734;5.9189,-1.1763,.8298;4.6661,-.9474,2.0452;2.1063,-.3354,-1.1578;.8207,2.4411,1.2614;-1.7503,2.966,-2.2431;-.98,1.4561,1.7025;-1.8543,-1.5322,-.871;-1.4498,-1.4105,.8458;-4.1437,3.019,-1.7403;-3.3572,1.5068,2.1821;-5.6946,1.4739,1.2005;-5.6513,3.2268,1.1238;-6.0026,2.3003,-.3279; 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" 325.17800959999977 AuxInfo=1/0/N:12,13,23,21,22,17,18,11,20,10,19,16,9,15,14,24,1,2,3,8,7,6,5,4/E:(1,2)(4,5)(6,7)(17,18,19)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,22.1,23.1/rA:45nFFFOO1O1NNCCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s9;s10;s10;s4s5s7;s6s8;s15;s16;s16;;s4;s17s19;s18s19;s19;s1s2s3s20;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s7;s8;s17;s18;s20;s20;s21;s22;s23;s23;s23;/rC:-.133,-3.7536,.8326;-2.2375,-3.8146,.359;-.7638,-3.8699,-1.2178;.1251,-1.3029,-.523;.6945,-.803,1.6053;.6048,2.0512,-1.8532;2.0764,-.338,-.1473;1.1563,2.2886,.3242;2.9472,.5963,.5364;4.4298,.2987,.275;2.5683,2.0411,.1662;4.7914,.2506,-1.207;4.8529,-.9898,.9705;.954,-.8051,.4221;.2686,2.1808,-.6811;-1.1751,2.2394,-.3045;-2.0939,2.6563,-1.2646;-1.6519,1.8281,.9394;-3.9317,2.2766,.2623;-1.1223,-1.8138,-.1131;-3.4486,2.6837,-.9798;-3.0098,1.8452,1.2132;-5.3957,2.3164,.5768;-1.0568,-3.3222,-.033;2.7707,.4717,1.6064;4.9857,1.1259,.7301;3.1204,2.7276,.8089;2.8493,2.2668,-.8614;5.8713,.151,-1.3261;4.3375,-.6068,-1.7093;4.4939,1.1506,-1.7471;4.3147,-1.8528,.5734;5.9189,-1.1763,.8298;4.6661,-.9474,2.0452;2.1063,-.3354,-1.1578;.8207,2.4411,1.2614;-1.7503,2.966,-2.2431;-.98,1.4561,1.7025;-1.8543,-1.5322,-.871;-1.4498,-1.4105,.8458;-4.1437,3.019,-1.7403;-3.3572,1.5068,2.1821;-5.6946,1.4739,1.2005;-5.6513,3.2268,1.1238;-6.0026,2.3003,-.3279; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM F O N C H 1.7300 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 2649 GEPOL Volume 2288.1461 GEPOL Surface-area 1333.5996 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s -1257.31952226 2244.44154428 -3501.76106654 -6184.59866346 2682.83759692 -0.03676220 -2509.51449334 1252.19497108 2.00409245 91.000049971480 91.000049971480 182.000099942961 -115.097223901664 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -675.4875 -675.4519 -675.4212 -524.9291 -522.8546 -522.4969 -393.1529 -393.1320 -286.5265 -283.9694 -282.6311 -281.7280 -280.6834 -280.4605 -280.1465 -280.0633 -279.9480 -279.8567 -279.7158 -279.7000 -279.6851 -279.3349 -279.1028 -279.0445 -39.2662 -36.7722 -36.7146 -33.9316 -31.6843 -31.2630 -29.0421 -28.3151 -26.8741 -25.3876 -24.5969 -24.5126 -23.6409 -23.2576 -22.1583 -21.7600 -21.6396 -20.8170 -19.7933 -19.6510 -19.3540 -19.3301 -19.2752 -18.8810 -18.5635 -18.2438 -17.8552 -17.7163 -16.5992 -16.1947 -16.0042 -15.8858 -15.8413 -15.6070 -15.4962 -15.2991 -15.0761 -14.9233 -14.7915 -14.7032 -14.6746 -14.3812 -14.3459 -14.1943 -14.1752 -14.1535 -13.9700 -13.6996 -13.4981 -13.0762 -12.9536 -12.8314 -12.7832 -12.5200 -12.3903 -12.1523 -11.8206 -11.7514 -11.5074 -11.3652 -11.3122 -10.7752 -10.2558 -10.0422 -9.4671 -9.3685 -9.0281 0.8961 1.5777 3.0940 3.2072 3.4636 3.6483 3.8336 3.9505 4.1761 4.2291 4.4016 4.5601 4.7111 4.8984 5.0581 5.0975 5.2148 5.3534 5.4282 5.6298 5.8206 5.8842 5.9458 6.0815 6.1345 6.2976 6.3030 6.4056 6.5715 6.6435 6.8179 6.8906 7.0802 7.1875 7.3267 7.4985 7.5640 7.7494 7.8639 7.9566 8.0142 8.2140 8.3915 8.4085 8.5589 8.6719 8.8088 9.0175 9.1644 9.2200 9.3189 9.4195 9.4817 9.5196 9.7026 9.9069 9.9858 10.1216 10.2782 10.4581 10.6702 10.8043 10.8499 10.9911 11.2412 11.3453 11.4203 11.4986 11.5940 11.7721 12.0349 12.0794 12.1940 12.2690 12.4381 12.4999 12.5791 12.6982 12.7814 12.8322 12.9623 13.0767 13.1669 13.3381 13.5286 13.6281 13.7311 13.7729 13.9133 13.9850 14.1033 14.2014 14.2553 14.3516 14.4411 14.6770 14.7514 14.8380 14.9870 15.0925 15.2225 15.2495 15.3757 15.5177 15.5819 15.7047 15.7943 15.8215 15.9687 16.0502 16.2598 16.2811 16.4647 16.4900 16.6972 16.9005 17.0673 17.2045 17.4117 17.5126 17.5800 17.6749 17.7910 17.8528 18.0604 18.1527 18.3078 18.4118 18.5721 18.9008 19.0606 19.2730 19.3899 19.5437 19.7298 19.7551 20.1144 20.3589 20.4697 20.4976 20.6477 20.7160 21.0380 21.1211 21.2245 21.4515 21.7032 21.8794 21.9215 22.0441 22.1137 22.1675 22.2998 22.5264 22.8224 22.8743 22.9740 23.2271 23.4009 23.5150 23.8298 24.0068 24.2462 24.3033 24.4853 24.6470 24.7047 24.7903 24.9002 25.1435 25.3280 25.4800 25.5620 25.8111 25.8869 26.0321 26.1974 26.2762 26.3979 26.6440 26.7372 27.0047 27.0883 27.3304 27.5678 27.7064 27.7835 28.0120 28.1067 28.2789 28.4421 28.5853 28.6118 28.7823 28.8176 29.0124 29.2638 29.3444 29.5299 29.6079 29.7053 29.8800 30.0476 30.1664 30.4111 30.5345 30.6456 30.8102 30.9821 31.0949 31.2017 31.4087 31.5579 31.9198 32.1107 32.2301 32.4044 32.5290 32.7908 32.8308 33.0440 33.1670 33.3213 33.6442 33.8092 33.8937 34.0881 34.1754 34.2994 34.4152 34.5529 34.8360 34.9761 35.1510 35.2029 35.3958 35.5191 35.7261 35.9469 36.0400 36.2039 36.2679 36.3182 36.4507 36.6130 36.9697 37.2077 37.4231 37.7054 37.8148 38.0709 38.2127 38.3746 38.5010 38.6846 38.7547 39.1096 39.1980 39.2316 39.3324 39.4989 39.6904 39.9804 40.2982 40.4280 40.5106 40.5722 40.6417 40.8503 41.1125 41.2725 41.4108 41.6157 41.7491 41.8390 41.9825 42.2333 42.3432 42.4474 42.6659 42.6969 42.8414 43.0144 43.1793 43.3364 43.4833 43.6423 43.7549 43.8926 43.9983 44.1555 44.2614 44.3735 44.5482 44.8301 44.9496 45.2103 45.2896 45.3656 45.4134 45.7061 45.9036 46.0800 46.2489 46.3675 46.5402 46.7741 46.9032 47.0233 47.1288 47.3889 47.7986 47.9445 48.2194 48.2791 48.5102 48.5701 48.6958 48.9559 49.2725 49.6019 49.6429 50.3011 50.4386 50.5275 50.7421 51.2593 51.5240 51.6823 51.8335 51.9730 52.4607 52.6970 52.8777 53.2586 53.4964 53.5478 53.9148 54.1009 54.3781 54.5631 54.7799 54.9870 55.1222 55.6468 55.7438 55.8754 56.2953 56.3722 56.7189 57.0377 57.3483 57.5431 57.6012 57.8041 57.9819 58.5282 58.8207 58.8958 58.9559 59.2614 59.3964 59.7414 60.1126 60.1719 60.3246 60.4713 60.8694 61.2068 61.5112 61.9385 62.1087 62.3452 62.6525 63.0641 63.1102 63.2470 63.4739 64.0266 64.2655 64.6617 64.7952 64.8535 65.0473 65.2506 65.5989 65.8228 66.1887 66.3504 66.3949 66.7043 67.1044 67.2757 67.3672 67.8080 67.8835 68.4138 69.0033 69.2378 69.6830 69.8422 69.9949 70.3755 70.5947 70.8288 71.1290 71.2615 71.5043 71.5665 71.6577 71.9023 72.2509 72.4309 72.5995 72.7916 73.0497 73.2007 73.5723 73.8094 74.1503 74.2397 74.3908 74.5528 75.0682 75.1704 75.4648 75.7579 75.9116 76.1393 76.3098 77.1250 77.2193 77.3913 77.5356 77.7657 77.9536 78.0582 78.1241 78.4937 78.5835 78.6542 78.9191 79.0965 79.3011 79.5426 79.5965 79.7983 79.9850 80.0858 80.1151 80.3348 80.6105 80.7530 80.7894 80.9878 81.0667 81.3129 81.5532 81.7119 81.7677 81.9702 82.0153 82.1888 82.4987 82.5301 83.0063 83.1027 83.1652 83.5447 83.5896 83.8074 83.9519 83.9994 84.1769 84.2481 84.5405 84.5757 84.7496 84.9940 85.1148 85.3370 85.3837 85.4728 85.6001 85.6813 85.7928 85.8085 85.9563 86.0883 86.2958 86.5128 86.5723 86.8395 86.8765 87.0819 87.1327 87.3526 87.3693 87.4887 87.6524 87.9905 88.0938 88.2439 88.3968 88.6319 88.8381 88.9099 88.9854 89.1588 89.3034 89.4711 89.5958 89.6791 89.7359 89.9254 90.0591 90.0827 90.2606 90.4946 90.6876 90.7021 90.8278 91.0735 91.2361 91.2929 91.6825 91.7553 91.9942 92.0981 92.1037 92.2020 92.5479 92.8237 92.9617 93.1483 93.2586 93.5833 93.8173 93.9456 94.1600 94.2503 94.3132 94.4633 94.6967 94.8092 95.0582 95.2849 95.3954 95.4992 95.6740 95.8269 96.1577 96.1968 96.3480 96.4571 96.6494 96.8874 97.0584 97.3774 97.4127 97.6586 97.9175 98.0661 98.1700 98.2988 98.5745 98.6991 98.8063 98.9593 99.0225 99.1138 99.3281 99.4049 99.5535 99.6105 99.7726 100.0041 100.1266 100.3258 100.3958 100.6925 100.8192 100.8640 101.2347 101.3152 101.5619 101.6691 101.8997 102.2654 102.2967 102.3535 102.5959 102.6811 102.9392 103.0868 103.1674 103.4601 103.6887 103.8519 104.2399 104.3225 104.6759 104.7314 104.8696 105.1718 105.3163 105.3953 105.4663 105.6902 105.9161 106.2376 106.3176 106.6392 106.7835 106.8537 107.0631 107.2287 107.4146 107.6167 107.7534 108.1737 108.1877 108.4534 108.7063 108.8369 108.8572 108.9330 109.2317 109.4320 109.5939 109.7046 109.9050 109.9438 110.0591 110.1484 110.1934 110.3752 110.4966 110.7153 110.7783 110.9623 111.3106 111.5586 111.6475 111.8283 111.9730 112.0783 112.2363 112.3328 112.4795 112.6913 112.8031 112.9711 113.2332 113.3593 113.7164 113.9370 114.1179 114.2484 114.4594 114.6376 114.7704 115.0539 115.1534 115.3357 115.3532 115.6025 115.8963 115.9182 116.1838 116.4489 116.5651 116.8098 117.2043 117.2748 117.4581 117.6509 117.8467 117.8598 117.9914 118.0544 118.3485 118.4000 118.7769 118.8643 119.0405 119.0457 119.3254 119.4601 119.6452 119.8198 120.0035 120.0459 120.3780 120.5542 120.9027 121.1588 121.2371 121.4166 121.7760 122.1045 122.2699 122.4117 122.8594 123.0804 123.2191 123.5058 123.6661 124.1363 124.3742 124.6376 125.1566 125.3265 125.4420 125.6546 126.0410 126.3996 126.8606 126.9871 127.0080 127.5575 127.7063 128.0673 128.2928 128.4114 128.8496 129.2340 129.4236 129.5100 129.8405 130.0425 130.5119 130.7314 131.0794 131.2711 131.4476 131.9823 132.1829 132.2453 132.4050 132.5094 132.6698 132.8016 133.0206 133.4392 133.5956 133.8892 133.9757 134.0516 134.2897 134.4586 134.5868 134.8122 134.9893 135.5742 135.5883 136.1227 136.2634 136.9026 137.1558 137.5188 137.7614 137.9537 138.3390 138.4989 138.6236 138.8518 139.7942 140.0225 140.0459 140.5330 140.8102 141.1213 141.2593 141.4654 141.7570 142.5335 142.7081 142.9181 143.3982 143.7366 143.9434 144.2868 144.5700 144.9278 145.0925 145.3433 145.6257 145.7053 145.8941 146.1970 146.5052 146.5856 146.8757 147.0683 147.3408 147.5021 147.7056 148.2293 148.3579 148.6401 148.6830 148.8359 149.1241 149.2941 149.5777 149.8178 149.8886 149.9099 150.0737 150.2460 150.5266 150.6917 151.0892 151.4168 151.6421 151.8339 152.0302 152.1738 152.7103 152.8686 153.0407 153.0903 153.6448 154.0185 154.4741 154.6624 155.1392 155.3265 155.5172 155.6676 156.4175 156.6493 157.0282 157.1703 157.5260 157.6945 157.8930 158.2041 158.4713 158.6660 158.9764 159.5013 159.6341 160.1134 160.5227 160.9028 161.1965 161.5420 161.7869 161.9497 163.1923 163.8939 165.0320 165.3451 167.3464 168.5412 169.0558 170.1096 170.4982 172.7170 173.4139 173.7203 174.5130 177.1689 177.1838 177.9836 178.6543 179.0494 180.2610 181.8262 182.6119 183.6089 184.9619 185.3947 186.8039 187.4232 188.5267 188.5886 188.8653 188.9573 189.0142 189.0395 189.1329 189.3205 189.4196 190.0293 191.9368 192.3697 192.5200 192.8921 193.8549 194.1112 194.6499 194.9882 196.0718 196.3061 196.7376 198.6263 200.4677 202.9795 203.2560 203.3866 205.2408 206.8134 207.7298 210.0851 210.2776 227.8502 228.4018 228.5964 232.7888 232.9704 234.9536 238.8472 241.2035 241.5464 244.3324 245.5680 247.0805 247.2425 250.1514 250.3231 619.1506 622.8487 631.8910 634.7034 634.7775 636.3020 636.3745 637.5001 639.8458 642.7873 644.3753 645.9652 646.2398 646.4164 649.4581 659.2431 901.2056 904.8118 1199.9459 1201.7987 1210.6150 1558.3581 1559.0677 1560.6996 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 F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.179334 -0.181563 -0.182870 -0.316453 -0.496574 -0.527044 -0.241398 -0.172235 0.154907 0.042952 -0.095796 -0.312275 -0.303083 0.469273 0.390258 0.018747 -0.166861 -0.217360 0.009339 -0.007495 -0.172181 -0.169943 -0.201968 0.497916 0.095830 0.040084 0.111887 0.105962 0.096931 0.081931 0.098828 0.083626 0.096867 0.091380 0.173014 0.177415 0.138822 0.132274 0.140189 0.114340 0.141804 0.141068 0.098547 0.105259 0.094984 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 F F F O O O N N 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 9.1793 9.1816 9.1829 8.3165 8.4966 8.5270 7.2414 7.1722 5.8451 5.9570 6.0958 6.3123 6.3031 5.5307 5.6097 5.9813 6.1669 6.2174 5.9907 6.0075 6.1722 6.1699 6.2020 5.5021 0.9042 0.9599 0.8881 0.8940 0.9031 0.9181 0.9012 0.9164 0.9031 0.9086 0.8270 0.8226 0.8612 0.8677 0.8598 0.8857 0.8582 0.8589 0.9015 0.8947 0.9050 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.1793 -0.1816 -0.1829 -0.3165 -0.4966 -0.5270 -0.2414 -0.1722 0.1549 0.0430 -0.0958 -0.3123 -0.3031 0.4693 0.3903 0.0187 -0.1669 -0.2174 0.0093 -0.0075 -0.1722 -0.1699 -0.2020 0.4979 0.0958 0.0401 0.1119 0.1060 0.0969 0.0819 0.0988 0.0836 0.0969 0.0914 0.1730 0.1774 0.1388 0.1323 0.1402 0.1143 0.1418 0.1411 0.0985 0.1053 0.0950 1.1202 1.1240 1.1184 2.0707 2.0106 1.9782 3.2014 3.2012 3.7946 3.8829 3.8863 3.9412 3.9307 4.3829 4.1698 3.4484 4.0291 3.9735 3.7407 3.8589 3.9451 3.9465 3.8999 4.4440 1.0354 1.0155 1.0114 1.0273 1.0046 1.0044 1.0047 1.0093 1.0040 1.0043 1.0247 1.0053 1.0257 1.0335 1.0038 1.0285 1.0012 1.0016 1.0001 0.9940 1.0035 1.1202 1.1240 1.1184 2.0707 2.0106 1.9782 3.2014 3.2012 3.7946 3.8829 3.8863 3.9412 3.9307 4.3829 4.1698 3.4484 4.0291 3.9735 3.7407 3.8589 3.9451 3.9465 3.8999 4.4440 1.0354 1.0155 1.0114 1.0273 1.0046 1.0044 1.0047 1.0093 1.0040 1.0043 1.0247 1.0053 1.0257 1.0335 1.0038 1.0285 1.0012 1.0016 1.0001 0.9940 1.0035 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1267 1.1251 1.1230 1.1073 0.9083 1.8544 1.8766 0.8729 1.2856 0.9587 0.8749 1.3116 0.9641 0.9533 0.9333 0.9937 0.9356 0.9389 1.0092 0.9966 1.0104 0.9950 0.9874 0.9917 0.9876 0.9991 0.9944 0.9086 1.3725 1.3181 1.4918 0.9714 1.4868 0.9938 1.3693 1.3725 0.9537 1.0013 0.9609 0.9733 0.9886 0.9921 0.9924 0.9703 0.9960 0 23 1 23 2 23 3 13 3 19 4 13 5 14 6 8 6 13 6 34 7 10 7 14 7 35 8 9 8 10 8 24 9 11 9 12 9 25 10 26 10 27 11 28 11 29 11 30 12 31 12 32 12 33 14 15 15 16 15 17 16 20 16 36 17 21 17 37 18 20 18 21 18 22 19 23 19 38 19 39 20 40 21 41 22 42 22 43 22 44 -0.023749779 -1257.343272036980 17.40784 -17.44513 -0.03728 27.92708 -26.33434 1.59274 2.66364 -1.72232 0.94132 1.85048 4.70355