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 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 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 3 276.20149999999984 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:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/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;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:-.1403,-.7248,1.1106;-1.3636,1.1492,1.088;4.0695,-1.498,2.7916;-3.6973,-.6155,.0724;-2.9039,-.3342,-1.1616;-2.2054,-.87,.1012;-4.3351,.4925,.874;-4.5411,-1.8696,.0545;-2.6591,1.0256,-1.6805;-1.2392,-.0202,.8137;-2.1926,1.3089,-2.902;.9469,-.082,1.7791;-2.0397,2.7299,-3.3528;-1.8106,.2788,-3.9241;1.6816,-1.0885,2.6539;1.9798,.4039,.79;3.2013,-.0621,1.0892;3.1306,-.9552,2.2507;1.6167,1.3094,-.3259;4.4898,.2394,.3829;4.5661,-.4024,-.924;4.6082,-.9177,-2.009;-2.9782,-1.1006,-1.9251;-1.9091,-1.9107,.0418;-4.4517,.1874,1.9156;-3.7873,1.4294,.8686;-5.3335,.6928,.4802;-4.7068,-2.2448,1.0666;-5.5182,-1.6662,-.3887;-4.0759,-2.6691,-.5239;-2.9075,1.8601,-1.0352;.5773,.7613,2.3674;1.3467,-2.1095,2.4558;1.5552,-.9053,3.7213;-.9963,2.9547,-3.5896;-2.6091,2.9163,-4.2678;-2.3746,3.4421,-2.5987;-2.6137,.134,-4.6529;-.9361,.6045,-4.4912;-1.5759,-.6945,-3.4959;1.0769,2.1832,.0424;.9553,.8052,-1.0353;2.4895,1.6522,-.8785;4.6094,1.3191,.2601;5.3313,-.092,.996;4.6625,-1.3914,-2.9634; 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 1342 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 1018 ENuc 1786.2807787593 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 1.447e-05 Time for diagonalization 0.453 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.258 sec Total time needed 0.719 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 1 276.20149999999984 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:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/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;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:-.1403,-.7248,1.1106;-1.3636,1.1492,1.088;4.0695,-1.498,2.7916;-3.6973,-.6155,.0724;-2.9039,-.3342,-1.1616;-2.2054,-.87,.1012;-4.3351,.4925,.874;-4.5411,-1.8696,.0545;-2.6591,1.0256,-1.6805;-1.2392,-.0202,.8137;-2.1926,1.3089,-2.902;.9469,-.082,1.7791;-2.0397,2.7299,-3.3528;-1.8106,.2788,-3.9241;1.6816,-1.0885,2.6539;1.9798,.4039,.79;3.2013,-.0621,1.0892;3.1306,-.9552,2.2507;1.6167,1.3094,-.3259;4.4898,.2394,.3829;4.5661,-.4024,-.924;4.6082,-.9177,-2.009;-2.9782,-1.1006,-1.9251;-1.9091,-1.9107,.0418;-4.4517,.1874,1.9156;-3.7873,1.4294,.8686;-5.3335,.6928,.4802;-4.7068,-2.2448,1.0666;-5.5182,-1.6662,-.3887;-4.0759,-2.6691,-.5239;-2.9075,1.8601,-1.0352;.5773,.7613,2.3674;1.3467,-2.1095,2.4558;1.5552,-.9053,3.7213;-.9963,2.9547,-3.5896;-2.6091,2.9163,-4.2678;-2.3746,3.4421,-2.5987;-2.6137,.134,-4.6529;-.9361,.6045,-4.4912;-1.5759,-.6945,-3.4959;1.0769,2.1832,.0424;.9553,.8052,-1.0353;2.4895,1.6522,-.8785;4.6094,1.3191,.2601;5.3313,-.092,.996;4.6625,-1.3914,-2.9634; 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:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/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;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:-.1403,-.7248,1.1106;-1.3636,1.1492,1.088;4.0695,-1.498,2.7916;-3.6973,-.6155,.0724;-2.9039,-.3342,-1.1616;-2.2054,-.87,.1012;-4.3351,.4925,.874;-4.5411,-1.8696,.0545;-2.6591,1.0256,-1.6805;-1.2392,-.0202,.8137;-2.1926,1.3089,-2.902;.9469,-.082,1.7791;-2.0397,2.7299,-3.3528;-1.8106,.2788,-3.9241;1.6816,-1.0885,2.6539;1.9798,.4039,.79;3.2013,-.0621,1.0892;3.1306,-.9552,2.2507;1.6167,1.3094,-.3259;4.4898,.2394,.3829;4.5661,-.4024,-.924;4.6082,-.9177,-2.009;-2.9782,-1.1006,-1.9251;-1.9091,-1.9107,.0418;-4.4517,.1874,1.9156;-3.7873,1.4294,.8686;-5.3335,.6928,.4802;-4.7068,-2.2448,1.0666;-5.5182,-1.6662,-.3887;-4.0759,-2.6691,-.5239;-2.9075,1.8601,-1.0352;.5773,.7613,2.3674;1.3467,-2.1095,2.4558;1.5552,-.9053,3.7213;-.9963,2.9547,-3.5896;-2.6091,2.9163,-4.2678;-2.3746,3.4421,-2.5987;-2.6137,.134,-4.6529;-.9361,.6045,-4.4912;-1.5759,-.6945,-3.4959;1.0769,2.1832,.0424;.9553,.8052,-1.0353;2.4895,1.6522,-.8785;4.6094,1.3191,.2601;5.3313,-.092,.996;4.6625,-1.3914,-2.9634; 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 2764 GEPOL Volume 2202.2166 GEPOL Surface-area 1306.3715 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -964.17055085 1786.28077876 -2750.45132961 -4857.48707233 2107.03574273 -0.03089412 -1923.93228732 959.76173647 2.00459366 81.000103634651 81.000103634651 162.000207269302 -94.694999433503 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.7443 -523.1346 -523.0294 -283.3855 -282.2228 -281.6102 -280.6822 -280.4316 -280.2966 -280.1090 -280.0207 -280.0042 -279.9893 -279.7892 -279.7730 -279.5626 -279.5070 -279.2781 -279.2037 -279.1957 -279.1633 -279.1366 -33.6436 -31.7672 -31.1281 -27.3612 -27.0472 -25.1867 -25.1017 -23.8882 -23.4499 -23.0855 -22.4693 -21.9431 -21.8014 -21.6431 -21.3922 -20.1521 -18.7552 -18.3465 -17.9619 -17.6375 -17.2937 -16.9907 -16.4689 -16.1680 -15.8279 -15.7061 -15.6239 -15.4355 -15.1681 -14.8601 -14.7145 -14.4569 -14.3730 -14.1862 -14.0706 -13.9610 -13.7427 -13.6094 -13.4246 -13.2624 -13.0597 -12.9469 -12.9389 -12.7609 -12.7067 -12.5251 -12.3111 -12.2684 -12.0500 -11.3121 -11.1321 -10.9691 -10.4082 -10.3215 -10.1625 -10.0854 -9.6932 -9.5279 -8.4546 0.5848 1.8860 2.7965 2.9446 2.9557 3.2499 3.4816 3.5433 3.7603 3.9955 4.0864 4.4148 4.5570 4.6289 4.6785 4.6921 4.9697 5.0446 5.2078 5.2469 5.4206 5.4265 5.5166 5.6161 5.6991 5.9392 6.0079 6.1645 6.2740 6.3430 6.3792 6.4744 6.5501 6.6975 6.7361 6.8116 6.8941 6.9864 7.1466 7.3078 7.4388 7.5409 7.7518 7.8446 7.9460 8.0398 8.0958 8.2069 8.4069 8.5176 8.5847 8.7845 8.8836 9.0669 9.2188 9.4090 9.6096 9.7725 9.9222 10.0064 10.1912 10.3668 10.5651 10.6883 10.6908 10.8907 11.0928 11.1146 11.2177 11.3713 11.4186 11.6181 11.8172 11.9765 12.0792 12.3106 12.4591 12.4913 12.5530 12.5952 12.7247 12.8213 12.8788 12.9445 13.1478 13.2242 13.3547 13.4576 13.5245 13.5809 13.7040 13.8136 13.9292 13.9781 14.0113 14.0974 14.1607 14.2909 14.4130 14.4228 14.5890 14.6666 14.7180 14.8465 14.8666 14.9146 15.0866 15.1294 15.1846 15.3146 15.3512 15.4350 15.5917 15.7672 15.8689 15.9151 15.9794 16.0407 16.1870 16.2561 16.4339 16.5687 16.6209 16.6879 16.8608 17.0833 17.2043 17.2610 17.4465 17.5515 17.5930 17.8105 17.9710 18.0815 18.2542 18.3845 18.5893 18.6835 18.7519 19.0336 19.2387 19.4529 19.6178 19.8129 19.9058 20.0263 20.3390 20.4310 20.5442 20.5996 20.8712 21.0315 21.0926 21.2856 21.4777 21.7809 22.0480 22.3296 22.4551 22.5203 22.6371 23.0175 23.0618 23.4326 23.4788 23.9497 24.0054 24.1966 24.3852 24.6620 24.7755 24.9467 24.9632 25.1561 25.2666 25.2891 25.5969 25.7301 26.1719 26.3254 26.4042 26.4525 26.6726 26.8648 26.9151 27.2014 27.3499 27.5868 27.7017 27.8579 27.9208 28.0606 28.2389 28.2691 28.3458 28.5976 28.8014 28.8461 28.9074 29.0422 29.2059 29.3285 29.5557 29.6646 29.6893 29.8101 29.9680 30.0706 30.2796 30.4260 30.5303 30.6257 30.7250 30.9070 31.1765 31.2620 31.3298 31.5008 31.6520 31.8114 32.1211 32.1819 32.3172 32.3924 32.4775 32.6142 32.8591 32.8912 32.9785 33.1603 33.2014 33.4712 33.6737 33.8304 34.0678 34.2074 34.2857 34.4235 34.4646 34.6090 34.6998 34.9974 35.1955 35.4594 35.4847 35.6396 35.7368 35.9683 36.1762 36.2932 36.4633 36.5476 36.8336 37.0494 37.1763 37.4722 37.5579 37.6893 37.7552 37.8379 38.0278 38.0697 38.2964 38.3600 38.4758 38.6933 38.8363 39.0540 39.0948 39.4114 39.5538 39.6828 39.8877 39.9527 40.0787 40.4542 40.8759 40.9625 41.0018 41.1826 41.3325 41.4345 41.5440 41.5870 41.7329 41.8931 41.9417 42.2533 42.3276 42.3765 42.5555 42.7154 42.8102 42.8835 42.9821 43.1356 43.2362 43.3323 43.4355 43.5045 43.7601 43.7986 43.9330 44.0151 44.0548 44.2414 44.3175 44.5338 44.5879 44.7127 44.9528 45.0167 45.2675 45.4692 45.5983 45.7763 45.8471 45.9385 46.2847 46.3419 46.5120 46.6545 46.9148 46.9945 47.0266 47.4425 47.5818 47.7261 47.7813 48.0902 48.3434 48.3935 48.6852 48.8557 49.0513 49.2621 49.3257 49.6748 50.0290 50.3295 50.4979 50.5591 51.0388 51.0573 51.5983 51.9169 52.0056 52.2174 52.4651 52.9840 53.2989 53.6147 53.7819 54.0023 54.4134 54.5667 55.1321 55.3354 55.7144 55.9797 56.1456 56.4611 56.6303 57.0327 57.3590 57.5186 57.7231 57.8239 58.0587 58.2093 58.7471 58.8782 59.4893 59.6552 59.7974 60.1005 60.4006 60.5974 60.8970 61.2146 61.3578 61.9006 61.9504 62.4256 62.6153 62.8042 63.2809 63.4740 63.5932 63.9681 64.2868 64.5332 64.7923 65.0101 65.3969 65.9263 66.4573 66.7204 66.9712 67.0229 67.4437 67.8696 68.0434 68.4960 68.9559 69.1750 69.4026 69.4903 70.0414 70.0593 70.3078 70.7015 70.9603 71.1331 71.2152 71.4444 71.6732 71.8191 72.2286 72.3843 72.4974 72.6539 72.7204 72.9522 73.2099 73.3629 73.5368 73.6058 73.8698 74.0203 74.2141 74.4573 74.7413 74.9173 75.0435 75.1790 75.6848 75.7247 75.8702 76.1090 76.4219 76.6272 76.8721 76.9510 77.1077 77.2734 77.5281 77.7916 77.8764 78.0972 78.2182 78.2560 78.4585 78.6464 78.8082 78.9377 79.0434 79.2856 79.3527 79.4710 79.5913 79.6922 79.8953 80.1235 80.2565 80.3820 80.5388 80.6056 80.6846 80.8250 81.0438 81.2875 81.4042 81.5604 81.6264 81.6820 81.7857 82.0228 82.1550 82.2288 82.5004 82.6220 82.8394 82.9199 83.0458 83.1602 83.2811 83.4819 83.5805 83.7033 83.7761 84.0135 84.0830 84.2538 84.4238 84.5103 84.6891 84.8281 84.9339 85.1267 85.2791 85.3714 85.5762 85.6096 85.7935 86.0322 86.1236 86.1828 86.2211 86.3867 86.5104 86.5939 86.8209 86.9795 87.0498 87.1426 87.2558 87.3706 87.5042 87.7342 87.9396 87.9812 88.2361 88.3513 88.3688 88.5919 88.7964 88.9117 89.1708 89.3040 89.4818 89.5234 89.9628 90.0636 90.2776 90.3752 90.5056 90.6485 90.6893 90.9356 91.2004 91.2239 91.3344 91.5696 91.7253 91.9028 92.0025 92.2587 92.2892 92.4849 92.5551 92.6747 93.0323 93.1875 93.3589 93.3791 93.6770 93.7338 93.9657 94.0992 94.1430 94.3651 94.3988 94.4851 94.7766 94.9543 95.0592 95.2685 95.3402 95.4465 95.5957 95.8902 96.1753 96.2980 96.4635 96.4966 96.7029 96.8391 96.9382 97.2045 97.3706 97.3990 97.6024 97.7506 98.0177 98.0928 98.3928 98.5129 98.7621 98.9312 99.0806 99.1092 99.2101 99.4334 99.5060 99.5666 99.7626 99.9485 100.1332 100.2062 100.3884 100.4711 100.4957 100.6546 100.9354 101.0589 101.2131 101.2394 101.7217 101.8816 101.9745 102.0357 102.3764 102.5962 102.8472 102.9228 103.0657 103.4691 103.6067 103.6769 104.0148 104.0846 104.2109 104.3881 104.5426 104.6116 104.7648 105.0833 105.2464 105.5158 105.8131 105.9512 106.0352 106.3269 106.8144 107.1241 107.2372 107.4639 107.5844 107.7941 107.8686 108.0375 108.3569 108.4901 108.6089 108.9039 109.0619 109.1633 109.3190 109.3866 109.4875 109.5773 109.7380 109.9632 110.0896 110.3773 110.5687 110.6670 110.9455 110.9696 111.0391 111.1035 111.4494 111.5941 111.6923 111.8716 112.0646 112.3225 112.4716 112.6491 112.7923 112.9379 113.0146 113.1233 113.4214 113.4991 113.6316 113.8510 113.9124 114.1041 114.2971 114.3566 114.5638 114.6633 114.8853 115.1036 115.2459 115.3008 115.3739 115.6439 115.7741 115.9781 116.2542 116.3090 116.3974 116.6281 116.6657 116.7726 116.9431 117.0390 117.2313 117.3310 117.4431 117.7086 117.8856 117.9798 118.2224 118.2740 118.4590 118.6551 118.9365 119.0173 119.4221 119.6426 119.7493 119.8472 120.1486 120.1885 120.3493 120.4650 120.6409 121.1898 121.2783 121.3715 121.5458 121.8240 121.8607 121.9760 122.3699 122.4211 122.9827 123.1380 123.4516 123.6117 123.8002 123.9771 124.1657 124.3864 124.7953 125.1039 125.4580 125.7572 126.0630 126.1923 126.2477 126.6135 127.0066 127.2762 127.6551 127.9095 128.0591 128.2906 128.4277 128.8024 129.1898 129.4975 129.6752 130.0453 130.0953 130.1649 130.4392 130.6437 130.8114 131.0153 131.2968 131.3813 131.6843 131.7703 131.8390 132.4866 132.9377 133.1834 133.3425 133.4075 133.7802 133.9855 134.1101 134.1932 134.3972 134.6189 134.6752 135.4262 135.5197 136.1961 136.6945 137.2984 137.5132 137.6355 138.0890 138.1905 138.5587 138.7610 139.0695 139.1465 140.2265 140.4614 140.5670 140.8143 141.0325 141.2431 141.3725 141.5718 141.6172 141.8189 142.0958 142.5155 142.7076 142.9034 143.0287 143.4335 143.6198 143.8061 143.9659 144.0154 144.5728 144.6631 144.7129 145.1150 145.2509 145.3226 145.4287 145.5369 145.8642 145.9860 146.2436 146.4780 146.5956 146.6740 146.9469 147.3501 147.5042 147.6574 147.7629 148.1921 148.2500 148.6504 148.7866 148.8691 149.0815 149.3848 149.5076 149.6858 149.9899 150.2691 150.4652 150.5381 150.6329 150.7944 151.1061 151.2974 151.4005 151.5982 151.6221 151.7681 152.2660 152.5875 152.6466 153.0246 153.3090 153.7047 153.7749 154.3907 155.0124 155.0847 155.5657 155.6755 156.6702 157.0859 157.1303 157.3744 157.6629 157.8321 157.9485 158.2433 158.5235 158.9711 159.1039 159.1845 159.3050 159.5413 159.6975 160.1100 160.5817 160.9877 161.2662 161.5481 162.0579 163.5475 165.1175 168.2555 168.7585 168.9413 171.5486 172.6094 173.2318 176.2515 176.8885 177.9653 178.6277 179.9637 182.2173 182.5586 185.5175 185.9278 187.2986 188.5300 189.5686 193.3115 194.1479 194.9345 196.0269 196.6023 199.3681 205.4454 208.1348 614.0371 622.0145 625.9653 632.4177 633.7621 635.3034 637.5353 639.7309 640.3590 641.3829 642.9816 643.8871 644.5089 645.3114 647.6151 648.4659 650.0848 651.0404 651.3487 1198.6882 1201.8484 1214.2530 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 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 -0.292834 -0.466105 -0.444861 0.103830 0.018350 -0.065797 -0.288639 -0.262001 -0.302756 0.369193 -0.017712 0.242025 -0.222452 -0.282256 -0.131226 -0.015085 -0.090632 0.284678 -0.259795 -0.104596 -0.459534 0.046475 0.109283 0.093449 0.099686 0.096626 0.097001 0.094647 0.095386 0.086774 0.121440 0.104224 0.101749 0.099236 0.092265 0.096016 0.087036 0.109009 0.095015 0.094325 0.120614 0.114551 0.101217 0.132448 0.112396 0.287335 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 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 8.2928 8.4661 8.4449 5.8962 5.9816 6.0658 6.2886 6.2620 6.3028 5.6308 6.0177 5.7580 6.2225 6.2823 6.1312 6.0151 6.0906 5.7153 6.2598 6.1046 6.4595 5.9535 0.8907 0.9066 0.9003 0.9034 0.9030 0.9054 0.9046 0.9132 0.8786 0.8958 0.8983 0.9008 0.9077 0.9040 0.9130 0.8910 0.9050 0.9057 0.8794 0.8854 0.8988 0.8676 0.8876 0.7127 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 -0.2928 -0.4661 -0.4449 0.1038 0.0184 -0.0658 -0.2886 -0.2620 -0.3028 0.3692 -0.0177 0.2420 -0.2225 -0.2823 -0.1312 -0.0151 -0.0906 0.2847 -0.2598 -0.1046 -0.4595 0.0465 0.1093 0.0934 0.0997 0.0966 0.0970 0.0946 0.0954 0.0868 0.1214 0.1042 0.1017 0.0992 0.0923 0.0960 0.0870 0.1090 0.0950 0.0943 0.1206 0.1146 0.1012 0.1324 0.1124 0.2873 2.1254 2.0242 2.0627 3.7723 3.7429 3.8425 3.8921 3.8980 3.8939 4.1223 3.7277 3.7848 3.9281 3.9468 3.9003 3.7127 3.5213 4.0648 3.9385 3.8841 3.8324 3.5331 1.0024 1.0302 0.9991 1.0198 0.9998 1.0027 1.0021 1.0048 1.0126 1.0284 1.0288 1.0241 0.9963 0.9949 1.0095 0.9943 0.9990 1.0029 1.0074 0.9973 1.0049 0.9888 1.0196 0.9468 2.1254 2.0242 2.0627 3.7723 3.7429 3.8425 3.8921 3.8980 3.8939 4.1223 3.7277 3.7848 3.9281 3.9468 3.9003 3.7127 3.5213 4.0648 3.9385 3.8841 3.8324 3.5331 1.0024 1.0302 0.9991 1.0198 0.9998 1.0027 1.0021 1.0048 1.0126 1.0284 1.0288 1.0241 0.9963 0.9949 1.0095 0.9943 0.9990 1.0029 1.0074 0.9973 1.0049 0.9888 1.0196 0.9468 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.1513 0.8126 1.8331 2.0083 0.9505 0.9134 0.9347 0.9276 0.8220 0.9716 1.0150 1.0204 1.0343 0.9888 0.9963 0.9889 0.9933 0.9938 0.9866 1.8606 0.9752 0.9613 0.9490 0.9224 0.9823 0.9781 0.9846 0.9782 1.0010 0.9819 0.9876 1.0057 1.0113 0.9762 0.9768 1.6653 0.9417 0.9970 0.9001 0.9817 0.9666 1.0043 1.1411 -0.1377 0.9933 0.9879 2.6657 0.9357 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 34 12 35 12 36 13 37 13 38 13 39 14 17 14 32 14 33 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 21 19 43 19 44 20 21 21 45 -0.022086363 -964.192637210816 -22.62480 21.03811 -1.58669 6.07019 -5.72328 0.34691 -16.24013 14.95876 -1.28138 2.06878 5.25843