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 N C C 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 2 2 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 3 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:2.2652,-1.3365,-.1462;1.9728,-.7447,1.2064;2.3495,.7031,1.2887;1.5381,1.7099,.6855;1.9682,3.0631,.7577;-4.7217,-1.841,-.9422;1.6109,-2.6787,-.3356;3.4937,1.0596,1.9563;.3193,1.4309,.0197;3.7201,-1.422,-.4143;3.1577,3.3824,1.4529;3.8996,2.4037,2.0494;1.1941,4.0732,.1416;-5.2996,-1.5633,-2.3338;-5.0153,-.6595,-.0094;-5.3385,-3.122,-.3678;.1275,-2.6006,-.1885;-.4127,2.4323,-.5597;.0315,3.7667,-.5094;-3.2719,-2.0159,-1.046;-.6683,-2.2977,-1.219;-2.0756,-2.1621,-1.1136;2.5319,-1.3399,1.9276;.9124,-.8937,1.4038;1.8962,-3.0145,-1.3317;2.0568,-3.3496,.3978;4.101,.292,2.4208;-.0629,.4186,-.0284;4.1631,-.433,-.3483;3.8699,-1.817,-1.4155;4.1751,-2.084,.3184;3.4675,4.4189,1.5102;4.8035,2.6518,2.5896;1.5382,5.0989,.1958;-5.0953,-2.3849,-3.0214;-4.884,-.6507,-2.7633;-6.3822,-1.4415,-2.2683;-6.0939,-.5166,.0781;-4.6168,-.8332,.991;-4.5833,.2667,-.3905;-6.4205,-3.0057,-.284;-5.142,-3.9819,-1.0093;-4.9454,-3.3429,.6253;-.2965,-2.7866,.7912;-1.3441,2.1958,-1.058;-.553,4.5465,-.9798;-.2356,-2.1274,-2.2021;1.8636,-.7164,-.8559; 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 1 Mult 1 NEL 158 Dim 1046 ENuc 1673.7302145851 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 4.188e-06 Time for diagonalization 0.362 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.356 sec Total time needed 0.725 sec 7 6 6 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 1 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:2.2652,-1.3365,-.1462;1.9728,-.7447,1.2064;2.3495,.7031,1.2887;1.5381,1.7099,.6855;1.9682,3.0631,.7577;-4.7217,-1.841,-.9422;1.6109,-2.6787,-.3356;3.4937,1.0596,1.9563;.3193,1.4309,.0197;3.7201,-1.422,-.4143;3.1577,3.3824,1.4529;3.8996,2.4037,2.0494;1.1941,4.0732,.1416;-5.2996,-1.5633,-2.3338;-5.0153,-.6595,-.0094;-5.3385,-3.122,-.3678;.1275,-2.6006,-.1885;-.4127,2.4323,-.5597;.0315,3.7667,-.5094;-3.2719,-2.0159,-1.046;-.6683,-2.2977,-1.219;-2.0756,-2.1621,-1.1136;2.5319,-1.3399,1.9276;.9124,-.8937,1.4038;1.8962,-3.0145,-1.3317;2.0568,-3.3496,.3978;4.101,.292,2.4208;-.0629,.4186,-.0284;4.1631,-.433,-.3483;3.8699,-1.817,-1.4155;4.1751,-2.084,.3184;3.4675,4.4189,1.5102;4.8035,2.6518,2.5896;1.5382,5.0989,.1958;-5.0953,-2.3849,-3.0214;-4.884,-.6507,-2.7633;-6.3822,-1.4415,-2.2683;-6.0939,-.5166,.0781;-4.6168,-.8332,.991;-4.5833,.2667,-.3905;-6.4205,-3.0057,-.284;-5.142,-3.9819,-1.0093;-4.9454,-3.3429,.6253;-.2965,-2.7866,.7912;-1.3441,2.1958,-1.058;-.553,4.5465,-.9798;-.2356,-2.1274,-2.2021;1.8636,-.7164,-.8559; 1 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" 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:2.2652,-1.3365,-.1462;1.9728,-.7447,1.2064;2.3495,.7031,1.2887;1.5381,1.7099,.6855;1.9682,3.0631,.7577;-4.7217,-1.841,-.9422;1.6109,-2.6787,-.3356;3.4937,1.0596,1.9563;.3193,1.4309,.0197;3.7201,-1.422,-.4143;3.1577,3.3824,1.4529;3.8996,2.4037,2.0494;1.1941,4.0732,.1416;-5.2996,-1.5633,-2.3338;-5.0153,-.6595,-.0094;-5.3385,-3.122,-.3678;.1275,-2.6006,-.1885;-.4127,2.4323,-.5597;.0315,3.7667,-.5094;-3.2719,-2.0159,-1.046;-.6683,-2.2977,-1.219;-2.0756,-2.1621,-1.1136;2.5319,-1.3399,1.9276;.9124,-.8937,1.4038;1.8962,-3.0145,-1.3317;2.0568,-3.3496,.3978;4.101,.292,2.4208;-.0629,.4186,-.0284;4.1631,-.433,-.3483;3.8699,-1.817,-1.4155;4.1751,-2.084,.3184;3.4675,4.4189,1.5102;4.8035,2.6518,2.5896;1.5382,5.0989,.1958;-5.0953,-2.3849,-3.0214;-4.884,-.6507,-2.7633;-6.3822,-1.4415,-2.2683;-6.0939,-.5166,.0781;-4.6168,-.8332,.991;-4.5833,.2667,-.3905;-6.4205,-3.0057,-.284;-5.142,-3.9819,-1.0093;-4.9454,-3.3429,.6253;-.2965,-2.7866,.7912;-1.3441,2.1958,-1.058;-.553,4.5465,-.9798;-.2356,-2.1274,-2.2021;1.8636,-.7164,-.8559; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM N C H 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 2840 GEPOL Volume 2261.4007 GEPOL Surface-area 1318.0903 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -870.50682956 1673.73021459 -2544.23704415 -4478.73705831 1934.50001416 -0.09592965 -1736.70834819 866.20151862 2.00497033 79.000000612742 79.000000612742 158.000001225484 -89.064814375218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -396.2531 -281.6159 -281.5779 -281.1683 -280.9019 -280.7756 -280.6142 -280.5718 -280.5302 -280.4242 -280.2458 -280.1567 -280.1405 -280.0997 -280.0975 -280.0813 -280.0773 -280.0259 -279.9333 -279.4346 -279.4221 -279.4093 -31.2942 -27.7097 -26.3173 -26.2159 -25.9300 -25.2592 -24.1822 -23.8544 -23.8202 -23.0968 -22.6690 -21.9706 -21.9632 -21.7821 -20.4130 -20.1846 -20.0036 -19.5826 -19.0549 -18.1359 -17.5623 -17.2085 -17.1131 -16.9200 -16.6698 -16.4562 -15.9537 -15.4324 -15.2467 -14.9667 -14.9394 -14.8996 -14.5639 -14.3692 -14.2432 -14.1925 -14.0198 -13.8877 -13.7550 -13.5882 -13.4877 -13.4300 -13.0757 -12.9490 -12.6295 -12.4754 -12.3631 -12.1864 -12.0390 -11.9873 -11.8679 -11.6990 -10.8062 -10.0792 -9.4349 -9.2726 -8.6238 0.0390 0.5388 0.9884 1.9882 2.5272 2.8507 3.0867 3.3644 3.6399 3.6911 3.8683 4.0739 4.1379 4.2190 4.2587 4.4944 4.5457 4.5748 4.6222 4.7645 4.8279 4.8861 4.9232 4.9988 5.0889 5.2519 5.5285 5.6223 5.6892 5.8173 5.8934 6.0448 6.1001 6.3121 6.4377 6.5072 6.5876 6.6001 6.6454 6.8261 6.9396 7.0199 7.0914 7.2079 7.2375 7.4123 7.4685 7.6495 7.8333 7.8883 8.0398 8.1637 8.2662 8.2892 8.4349 8.6552 8.8141 8.9209 9.1864 9.2250 9.3278 9.4242 9.5351 9.5814 9.6991 9.8264 9.8436 9.9362 10.0452 10.1172 10.1823 10.2815 10.3996 10.5364 10.7079 10.7706 11.0161 11.2159 11.2669 11.3090 11.5908 11.8032 11.8851 11.9914 12.1190 12.2306 12.2773 12.3016 12.4328 12.5733 12.6692 12.7320 12.8869 12.9668 13.0365 13.1323 13.3303 13.4526 13.5292 13.6220 13.6766 13.7881 13.8497 13.9046 13.9710 14.1827 14.2174 14.2472 14.3772 14.4178 14.5340 14.6012 14.6281 14.7021 14.7829 14.8562 14.9544 15.0730 15.1797 15.3019 15.4254 15.4587 15.5375 15.6357 15.8634 15.9515 15.9882 16.1049 16.3226 16.4604 16.4800 16.6727 16.8589 17.0180 17.2145 17.3860 17.4495 17.4900 17.8764 18.1174 18.2005 18.3177 18.5244 18.5651 18.6806 18.8716 19.1502 19.2141 19.2912 19.5742 19.8103 19.9832 20.0739 20.1288 20.4573 20.5994 20.7595 20.8622 21.0381 21.1502 21.1704 21.3509 21.4784 21.5127 21.6380 21.8014 22.0077 22.0884 22.2586 22.3363 22.5697 22.7516 22.7933 22.8784 23.0981 23.3334 23.4367 23.5155 23.6333 23.6847 23.7810 23.9696 24.1377 24.3353 24.6443 24.8700 25.0058 25.0733 25.1381 25.1832 25.4582 25.7415 26.0296 26.1463 26.1891 26.3209 26.4570 26.6135 26.8602 27.0393 27.1588 27.3844 27.4469 27.5505 27.6090 27.7271 28.0203 28.1883 28.2341 28.3158 28.4403 28.4973 28.6669 28.7551 28.8159 28.9549 29.1602 29.3595 29.4523 29.4765 29.5241 29.7787 29.9393 30.2062 30.3546 30.5463 30.6377 31.0118 31.0353 31.1051 31.1551 31.3514 31.5424 31.8239 32.0934 32.1059 32.2285 32.3040 32.5699 32.6947 32.8135 32.9566 33.2540 33.3828 33.5094 33.5401 33.6942 33.9022 34.0175 34.2145 34.2485 34.4462 34.5600 34.7565 34.8529 34.9538 35.0666 35.1439 35.4100 35.5056 35.7240 35.7817 35.8430 36.0151 36.1551 36.3349 36.4610 36.5977 36.6134 36.8074 37.0088 37.0990 37.2728 37.4791 37.6591 37.7973 37.9712 38.0129 38.0830 38.2138 38.3004 38.5063 38.6793 38.8322 39.0746 39.0938 39.1574 39.2855 39.3928 39.5673 39.7780 39.9597 40.1685 40.2829 40.4872 40.5907 40.7556 40.9506 41.1444 41.3478 41.4363 41.4785 41.5246 41.8222 41.8905 41.9447 42.1132 42.2303 42.3943 42.4612 42.5344 42.6347 42.8214 42.9872 43.1103 43.2122 43.4134 43.5466 43.6415 43.7513 44.1381 44.2357 44.3062 44.3965 44.6018 44.6882 44.9042 45.0079 45.1374 45.1678 45.3401 45.4859 45.6914 45.8397 45.9953 46.0954 46.2993 46.4327 46.5395 46.6690 46.7751 47.0278 47.2891 47.4754 47.5396 47.6393 47.9531 48.1775 48.3176 48.4361 48.5722 48.6219 48.8522 48.9723 49.1078 49.2458 49.3590 49.5021 49.8535 49.9261 50.2236 50.5355 50.7598 50.8823 51.0916 51.4986 51.5327 51.7339 52.0667 52.2188 52.4532 53.0886 53.4726 53.6419 53.9693 54.3478 54.5120 54.6510 54.6937 55.1807 55.3356 55.7411 55.9421 56.1339 56.5660 57.1057 57.1699 57.4861 57.5943 58.0142 58.2335 58.4564 58.5541 58.7401 58.9077 59.0675 59.1114 59.5689 59.6640 59.8391 60.2497 60.4782 60.5409 61.0938 61.8231 62.1609 62.2444 62.3199 62.7965 62.9062 63.0437 63.4451 63.6447 64.0471 64.3226 64.3841 64.5667 65.5357 65.6115 65.8321 66.2528 66.3807 66.4832 66.7605 67.2532 67.6077 68.6062 68.7243 68.9109 69.3046 69.6376 69.9319 70.1814 70.4787 70.4940 70.6665 71.0289 71.1381 71.5120 71.6150 71.9312 72.0511 72.2280 72.3669 72.7218 72.8380 72.9824 73.1351 73.5318 73.5516 73.6673 73.9327 74.1882 74.7200 75.0278 75.1535 75.1844 75.2406 75.3718 75.8117 75.8394 76.1952 76.3463 76.4100 76.5316 76.7376 76.9248 77.1115 77.1370 77.1896 77.5155 77.5472 77.8587 78.1710 78.3491 78.5239 78.6320 78.8393 78.9418 79.0248 79.0439 79.2263 79.3106 79.4297 79.5873 79.6852 79.8280 79.9855 80.1264 80.1725 80.3336 80.5503 80.6425 80.7989 80.8873 81.1235 81.1529 81.4034 81.4625 81.5894 81.6496 81.8732 82.1879 82.3548 82.4063 82.5454 82.5701 82.7815 82.8825 83.0362 83.2291 83.3492 83.5251 83.6662 83.7194 83.8906 83.9919 84.1204 84.1914 84.4844 84.4974 84.6443 84.7107 84.7538 84.8091 85.0309 85.1708 85.3486 85.3653 85.4439 85.6070 85.7117 85.9352 85.9691 86.2099 86.3265 86.3752 86.4984 86.5567 86.6490 86.7692 86.8559 86.9245 87.1257 87.1703 87.4074 87.4311 87.9528 88.1961 88.2855 88.3971 88.6260 88.7400 88.8244 88.9827 89.0559 89.2487 89.2677 89.3532 89.5301 89.6830 90.0017 90.1617 90.2769 90.4978 90.5989 90.7239 90.9061 91.0427 91.3259 91.5156 91.6429 91.7921 91.8793 91.9776 92.1165 92.2311 92.4338 92.4732 92.7149 92.8306 92.9876 93.1313 93.2362 93.4448 93.5679 93.7074 93.7809 93.9230 94.0298 94.0957 94.1568 94.2319 94.3183 94.5243 94.6874 94.8794 94.9400 94.9808 95.1616 95.3677 95.4926 95.7105 95.8262 95.8622 95.9531 96.0738 96.2909 96.4694 96.5213 96.7942 97.1054 97.2267 97.3019 97.5434 97.6897 97.8620 97.9821 98.1176 98.2167 98.3268 98.4529 98.5646 98.7330 98.8916 99.1378 99.2089 99.3883 99.5796 99.6542 99.7975 100.1530 100.1833 100.3117 100.3882 100.4771 100.7405 100.9516 101.0227 101.4833 101.5675 101.7389 101.9914 102.2440 102.3340 102.5756 102.7240 102.8242 103.0655 103.2370 103.2900 103.3375 103.3786 103.5740 103.7626 103.9329 104.0159 104.2274 104.4077 104.4873 104.7295 104.8923 104.9617 105.0285 105.2181 105.4448 105.4912 105.8081 106.0549 106.1303 106.3768 106.4474 106.5858 106.6146 106.9458 107.2846 107.4118 107.5459 107.6612 107.8183 108.2451 108.4451 108.4673 108.8502 108.9970 109.1015 109.4830 109.5191 109.6245 109.7996 109.9160 110.0485 110.1094 110.3853 110.5440 110.6378 110.7572 110.8570 111.0877 111.2068 111.3605 111.4837 111.6303 111.8464 112.0931 112.3681 112.4504 112.5344 112.9789 113.1238 113.1957 113.3470 113.4472 113.7998 113.9010 114.1919 114.2973 114.3607 114.4174 114.4292 114.7375 115.0126 115.1194 115.2327 115.2875 115.4022 115.4431 115.5786 115.6067 115.6910 115.8110 115.8590 116.0212 116.2517 116.3876 116.4902 116.5408 116.6043 116.7732 117.0706 117.1510 117.2127 117.4341 117.5944 117.6889 117.7078 117.7668 117.9170 118.1082 118.3553 118.4386 118.5318 118.9246 119.1387 119.2803 119.4628 119.7036 119.8147 119.9535 120.1429 120.2679 120.5089 120.6905 120.9224 120.9965 121.0499 121.2737 121.3188 121.4046 121.8330 122.3008 122.5882 122.6834 123.2434 123.4018 123.4742 123.7015 123.7555 123.9055 124.1778 124.3253 124.3985 124.5860 124.9316 125.1906 125.2754 125.5360 125.8804 126.0379 126.5612 126.8614 127.4019 127.4625 127.6845 128.1098 128.2530 128.4614 128.6624 128.7881 128.9159 129.3462 129.4919 129.5815 129.7747 129.9607 130.0208 130.2030 130.5449 130.6385 130.7233 130.8067 131.0429 131.4675 131.6130 131.7339 132.2840 132.3572 132.4213 132.6681 132.8742 133.0815 133.2229 133.3601 133.3884 133.4067 133.9901 134.0053 134.2004 134.5532 134.6070 135.0171 135.0686 135.1857 135.5363 136.3461 136.6249 136.7097 137.1711 137.4625 137.5700 137.7286 137.7854 138.1379 138.5298 138.8923 139.2274 139.7140 139.9681 140.1415 140.2819 140.8129 141.4024 141.7621 142.1036 142.5069 142.5171 143.0012 143.1974 143.5046 143.7473 143.7625 144.3674 144.5182 144.5644 144.7265 145.0097 145.2360 145.4006 145.4842 145.6978 146.2006 146.3687 146.6451 146.7620 147.1018 147.4152 147.6677 147.7944 147.8857 147.9727 148.1069 148.3017 148.3769 148.5537 148.7802 148.8825 149.1915 149.6139 149.7042 149.8579 149.8786 149.9417 150.1595 150.5073 150.7877 150.9929 151.4054 151.8285 152.0233 152.1727 152.3687 152.4908 153.4402 153.7014 154.0512 154.4908 154.5473 154.9247 155.0800 155.6416 155.8307 156.3891 156.5128 156.6194 157.0477 157.2888 157.4471 157.8861 157.9719 158.0148 158.1043 158.3402 158.7932 159.1900 159.9706 160.1558 160.2722 160.6026 161.6214 162.5780 163.4906 163.7695 164.8111 165.4699 166.4258 166.9074 167.4492 168.6999 170.0373 170.2136 170.9636 173.1632 177.9090 183.9950 187.9896 616.9715 625.1672 627.9761 630.9194 632.3922 633.5275 634.9036 636.1539 637.1562 638.3712 639.3496 640.6676 642.5254 645.8832 645.9858 648.2503 649.4566 650.7053 651.1616 664.1459 666.1934 900.9164 1.0000000 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 N C C 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 0.197738 -0.126093 0.029563 -0.068175 -0.039954 0.058548 -0.076146 -0.144509 -0.205302 -0.199316 -0.125709 -0.124402 -0.086528 -0.287328 -0.289687 -0.286562 -0.157732 -0.150732 -0.149656 -0.256768 -0.230363 0.252988 0.150642 0.174149 0.142344 0.146534 0.144528 0.140715 0.143105 0.141356 0.140335 0.145298 0.159597 0.143987 0.101462 0.100049 0.098662 0.099276 0.101392 0.101217 0.098663 0.102461 0.100808 0.147865 0.156127 0.159907 0.146652 0.178995 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 N C C 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 6.8023 6.1261 5.9704 6.0682 6.0400 5.9415 6.0761 6.1445 6.2053 6.1993 6.1257 6.1244 6.0865 6.2873 6.2897 6.2866 6.1577 6.1507 6.1497 6.2568 6.2304 5.7470 0.8494 0.8259 0.8577 0.8535 0.8555 0.8593 0.8569 0.8586 0.8597 0.8547 0.8404 0.8560 0.8985 0.9000 0.9013 0.9007 0.8986 0.8988 0.9013 0.8975 0.8992 0.8521 0.8439 0.8401 0.8533 0.8210 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 0.1977 -0.1261 0.0296 -0.0682 -0.0400 0.0585 -0.0761 -0.1445 -0.2053 -0.1993 -0.1257 -0.1244 -0.0865 -0.2873 -0.2897 -0.2866 -0.1577 -0.1507 -0.1497 -0.2568 -0.2304 0.2530 0.1506 0.1741 0.1423 0.1465 0.1445 0.1407 0.1431 0.1414 0.1403 0.1453 0.1596 0.1440 0.1015 0.1000 0.0987 0.0993 0.1014 0.1012 0.0987 0.1025 0.1008 0.1479 0.1561 0.1599 0.1467 0.1790 3.6368 3.8007 3.4541 3.9165 3.8913 4.0381 3.8698 3.9294 3.9311 3.8627 3.9368 3.8963 3.8740 3.8943 3.8955 3.8918 3.8655 3.9506 3.9113 4.0770 3.9997 3.6383 1.0067 0.9756 0.9988 1.0000 1.0024 1.0134 0.9908 0.9962 0.9953 1.0040 0.9901 1.0048 1.0057 1.0056 1.0034 1.0035 1.0054 1.0059 1.0033 1.0055 1.0060 1.0050 0.9946 0.9898 0.9985 0.9958 3.6368 3.8007 3.4541 3.9165 3.8913 4.0381 3.8698 3.9294 3.9311 3.8627 3.9368 3.8963 3.8740 3.8943 3.8955 3.8918 3.8655 3.9506 3.9113 4.0770 3.9997 3.6383 1.0067 0.9756 0.9988 1.0000 1.0024 1.0134 0.9908 0.9962 0.9953 1.0040 0.9901 1.0048 1.0057 1.0056 1.0034 1.0035 1.0054 1.0059 1.0033 1.0055 1.0060 1.0050 0.9946 0.9898 0.9985 0.9958 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8757 0.8779 0.8931 0.9461 0.8281 0.9942 1.0136 1.1823 1.4922 1.3372 1.2534 1.2365 1.2615 0.9428 0.9319 0.9404 1.3990 -0.2698 0.9763 0.9763 0.9884 1.2942 0.9881 1.6034 0.9417 0.9705 0.9763 0.9753 1.5707 0.9660 0.9832 1.5566 0.9693 0.9878 0.9869 0.9916 0.9905 0.9868 0.9879 0.9909 0.9874 0.9864 1.8460 0.9784 1.2796 0.9811 0.9808 2.7308 1.1483 0.9625 0 1 0 6 0 9 0 47 1 2 1 22 1 23 2 3 2 7 3 4 3 8 4 10 4 12 5 13 5 14 5 15 5 19 5 21 6 16 6 24 6 25 7 11 7 26 8 17 8 27 9 28 9 29 9 30 10 11 10 31 11 32 12 18 12 33 13 34 13 35 13 36 14 37 14 38 14 39 15 40 15 41 15 42 16 20 16 43 17 18 17 44 18 45 19 21 20 21 20 46 -0.021693567 -870.528523131500 -14.25814 17.92171 3.66357 -14.03516 11.90953 -2.12563 -4.36964 4.18983 -0.17981 4.23938 10.77565