Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.1027,-.339,.6228;-.2614,-.9475,2.7389;4.2107,1.8724,.7428;-2.8162,.8538,1.2809;-2.6927,-.0092,.0541;-2.1305,-.4972,1.3609;-1.9961,2.1177,1.3469;-4.1537,.9654,1.968;-3.8586,-.7036,-.5413;-.6869,-.6163,1.6548;-4.4478,-.3713,-1.6939;1.5156,-.46,.7993;-5.6107,-1.154,-2.2237;-4.0281,.7879,-2.5449;2.1705,.7548,1.4428;2.1425,-.5686,-.5636;3.1736,.2785,-.7043;3.3172,1.0801,.5143;1.6672,-1.5875,-1.5276;4.1215,.3814,-1.8478;5.286,-.563,-1.765;5.4909,-1.4846,-.8317;-1.9591,.3508,-.6595;-2.7065,-1.2539,1.8849;-1.066,2.0529,.783;-2.5667,2.9514,.933;-1.7472,2.3715,2.3794;-4.7751,1.7165,1.4755;-4.7051,.0255,1.9652;-4.0271,1.2717,3.0082;-4.2564,-1.549,.013;1.7321,-1.3735,1.3608;-6.4876,-.5145,-2.3532;-5.3855,-1.5697,-3.2092;-5.8877,-1.9778,-1.5663;-3.1753,1.3341,-2.1466;-3.7753,.4583,-3.5556;-4.8531,1.4968,-2.6506;2.52,.5772,2.4593;1.4849,1.6061,1.4719;2.2778,-1.6216,-2.427;.6342,-1.3959,-1.8237;1.6812,-2.577,-1.0654;3.5986,.205,-2.7919;4.5057,1.4029,-1.921;6.009,-.4588,-2.5679;6.3633,-2.1241,-.8674;4.81,-1.6422,-.0037; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1809.3828667206 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 1.692e-05 Time for diagonalization 0.308 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.478 sec Total time needed 0.798 sec 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.1027,-.339,.6228;-.2614,-.9475,2.7389;4.2107,1.8724,.7428;-2.8162,.8538,1.2809;-2.6927,-.0092,.0541;-2.1305,-.4972,1.3609;-1.9961,2.1177,1.3469;-4.1537,.9654,1.968;-3.8586,-.7036,-.5413;-.6869,-.6163,1.6548;-4.4478,-.3713,-1.6939;1.5156,-.46,.7993;-5.6107,-1.154,-2.2237;-4.0281,.7879,-2.5449;2.1705,.7548,1.4428;2.1425,-.5687,-.5636;3.1736,.2785,-.7043;3.3172,1.0801,.5143;1.6672,-1.5875,-1.5276;4.1215,.3814,-1.8478;5.286,-.563,-1.765;5.4909,-1.4846,-.8317;-1.9591,.3508,-.6595;-2.7065,-1.2539,1.8849;-1.066,2.0529,.783;-2.5667,2.9514,.933;-1.7472,2.3715,2.3795;-4.7751,1.7165,1.4755;-4.7051,.0255,1.9652;-4.0271,1.2717,3.0082;-4.2564,-1.549,.013;1.7321,-1.3735,1.3608;-6.4876,-.5145,-2.3532;-5.3855,-1.5697,-3.2092;-5.8877,-1.9778,-1.5663;-3.1753,1.3341,-2.1466;-3.7753,.4583,-3.5557;-4.8531,1.4968,-2.6506;2.52,.5772,2.4593;1.4849,1.6061,1.4719;2.2778,-1.6216,-2.427;.6342,-1.3959,-1.8237;1.6812,-2.577,-1.0654;3.5986,.205,-2.7919;4.5057,1.4029,-1.9211;6.009,-.4588,-2.5679;6.3633,-2.1241,-.8674;4.81,-1.6422,-.0037; 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 "WATER" 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.1027,-.339,.6228;-.2614,-.9475,2.7389;4.2107,1.8724,.7428;-2.8162,.8538,1.2809;-2.6927,-.0092,.0541;-2.1305,-.4972,1.3609;-1.9961,2.1177,1.3469;-4.1537,.9654,1.968;-3.8586,-.7036,-.5413;-.6869,-.6163,1.6548;-4.4478,-.3713,-1.6939;1.5156,-.46,.7993;-5.6107,-1.154,-2.2237;-4.0281,.7879,-2.5449;2.1705,.7548,1.4428;2.1425,-.5686,-.5636;3.1736,.2785,-.7043;3.3172,1.0801,.5143;1.6672,-1.5875,-1.5276;4.1215,.3814,-1.8478;5.286,-.563,-1.765;5.4909,-1.4846,-.8317;-1.9591,.3508,-.6595;-2.7065,-1.2539,1.8849;-1.066,2.0529,.783;-2.5667,2.9514,.933;-1.7472,2.3715,2.3794;-4.7751,1.7165,1.4755;-4.7051,.0255,1.9652;-4.0271,1.2717,3.0082;-4.2564,-1.549,.013;1.7321,-1.3735,1.3608;-6.4876,-.5145,-2.3532;-5.3855,-1.5697,-3.2092;-5.8877,-1.9778,-1.5663;-3.1753,1.3341,-2.1466;-3.7753,.4583,-3.5556;-4.8531,1.4968,-2.6506;2.52,.5772,2.4593;1.4849,1.6061,1.4719;2.2778,-1.6216,-2.427;.6342,-1.3959,-1.8237;1.6812,-2.577,-1.0654;3.5986,.205,-2.7919;4.5057,1.4029,-1.921;6.009,-.4588,-2.5679;6.3633,-2.1241,-.8674;4.81,-1.6422,-.0037; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2877 GEPOL Volume 2198.2781 GEPOL Surface-area 1330.0584 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -965.41646776 1809.38286672 -2774.79933448 -4904.52102805 2129.72169357 -0.03933516 -1926.42583918 961.00937142 2.00458590 82.000054334840 82.000054334840 164.000108669681 -95.143712136289 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.8676 -523.1703 -523.1667 -283.4912 -282.2297 -281.6123 -280.5866 -280.2651 -279.9659 -279.9018 -279.8119 -279.7914 -279.7707 -279.7507 -279.7154 -279.4843 -279.2660 -279.2590 -279.1748 -279.1504 -279.1410 -279.1262 -33.8097 -31.7612 -31.2175 -27.4206 -26.9831 -25.1497 -25.0414 -23.8307 -23.4172 -23.0252 -22.3501 -21.8175 -21.7382 -21.5714 -21.3461 -20.1904 -18.8922 -18.3022 -18.1941 -17.9951 -17.3036 -16.8124 -16.4092 -16.2904 -15.9712 -15.7007 -15.5231 -15.3682 -15.1526 -14.8100 -14.7578 -14.6053 -14.3332 -14.2007 -14.0855 -13.8667 -13.7094 -13.4470 -13.3836 -13.2877 -13.1960 -13.0280 -12.8923 -12.8530 -12.7603 -12.5398 -12.5053 -12.3015 -12.1035 -11.9327 -11.7239 -11.4787 -11.2738 -11.0344 -10.4297 -10.1076 -9.7536 -9.6408 -9.4606 -8.4516 0.6386 2.1142 2.4503 2.5752 3.1069 3.2344 3.4926 3.7594 3.9369 4.0451 4.1059 4.4507 4.6060 4.6930 4.8628 4.8852 5.0816 5.2128 5.2903 5.3604 5.4451 5.5767 5.6473 5.8346 5.9889 6.0666 6.1075 6.1796 6.2762 6.4341 6.4770 6.6165 6.6294 6.7305 6.7922 6.8702 6.9972 7.1307 7.2351 7.3534 7.4459 7.5540 7.6185 7.7515 7.8369 7.9076 8.1200 8.2334 8.4278 8.5350 8.6851 8.8134 8.9826 9.0429 9.2641 9.4461 9.5263 9.6245 9.7878 9.8531 10.0453 10.3044 10.3624 10.5580 10.6859 10.7876 10.8574 10.9431 11.1295 11.1501 11.4577 11.5939 11.6498 11.8183 11.9274 11.9762 12.0929 12.2632 12.2873 12.3580 12.5302 12.6992 12.7980 12.9348 13.0105 13.1124 13.2503 13.3456 13.3802 13.4497 13.4978 13.6985 13.7203 13.8251 13.8535 14.0034 14.0305 14.2692 14.3406 14.3665 14.5709 14.6581 14.8377 14.8591 14.9385 15.0196 15.0956 15.1877 15.2282 15.2932 15.3260 15.3770 15.4719 15.5415 15.6982 15.7595 15.8537 15.9080 15.9478 16.1445 16.1643 16.3260 16.3744 16.4283 16.5291 16.5691 16.6787 17.0067 17.0402 17.1646 17.2123 17.3841 17.5304 17.7900 17.8747 17.9571 18.0645 18.2968 18.3244 18.5892 18.7409 18.9048 19.0963 19.3108 19.4526 19.5575 19.6013 19.7202 19.9443 20.0924 20.2529 20.3486 20.6331 20.7475 20.9686 21.1106 21.1213 21.4450 21.6545 21.8793 21.9536 22.1189 22.4131 22.8464 23.0096 23.0777 23.4776 23.5350 23.7154 23.7872 24.0632 24.3386 24.5076 24.6332 24.8797 24.8929 25.0871 25.4008 25.6674 25.9799 26.0584 26.2572 26.3603 26.5507 26.6380 26.6858 26.8251 27.0271 27.1525 27.3686 27.4837 27.6596 27.8893 27.9414 28.0439 28.0953 28.3194 28.4028 28.7027 28.7832 28.8819 29.0184 29.0522 29.1664 29.2850 29.4465 29.4998 29.5685 29.7338 29.8186 29.9557 30.2694 30.3902 30.4670 30.6623 30.6753 30.7921 30.8722 30.9886 31.0290 31.2912 31.4551 31.6109 31.6782 31.8504 32.1599 32.2990 32.3245 32.3820 32.6949 32.8077 32.8486 32.9207 33.0052 33.1568 33.2102 33.4233 33.6612 33.8427 34.1471 34.2608 34.2909 34.6067 34.6512 34.8179 34.9469 35.1101 35.3767 35.4568 35.7117 35.7833 35.9432 36.1514 36.2572 36.3047 36.4932 36.6516 36.7166 36.9170 36.9991 37.2152 37.2973 37.4406 37.5698 37.6579 37.8648 38.1183 38.3590 38.5024 38.6318 38.7922 38.9549 39.0916 39.1975 39.3213 39.5374 39.6423 39.7470 39.9150 40.0255 40.3310 40.5229 40.6224 40.7119 40.8466 41.0221 41.0807 41.2461 41.5175 41.6113 41.8187 41.8632 42.1252 42.1994 42.3126 42.3454 42.4027 42.5586 42.6312 42.7397 42.8759 42.9173 43.0139 43.0940 43.1178 43.2455 43.3166 43.5724 43.7088 43.8582 43.8896 43.9795 44.1483 44.3571 44.4321 44.6720 44.7149 44.9506 45.1808 45.2666 45.2896 45.3698 45.5582 45.6704 45.9328 46.0654 46.3046 46.3241 46.5456 46.7434 46.9613 47.0187 47.3509 47.4461 47.7242 47.7710 47.8824 48.4817 48.5048 48.6507 48.7866 48.9636 49.1235 49.3248 49.5045 49.6778 49.9691 50.0666 50.2472 50.4211 50.9476 51.3136 51.5996 51.6453 51.9204 52.0956 52.2530 52.5870 52.7679 52.9307 53.2474 53.6446 53.9501 54.4194 54.4875 54.7285 55.3082 55.8498 56.3570 56.5021 56.6391 56.9887 57.1846 57.2584 57.6027 57.8108 58.1620 58.3919 58.5853 58.8132 59.0677 59.3106 59.6921 60.0119 60.1710 60.4522 60.7049 60.8059 60.9868 61.1968 61.7909 61.8082 62.2590 62.4422 62.7000 62.8476 63.1238 63.3029 63.5446 64.0637 64.2319 64.3941 65.0099 65.3502 65.5894 65.7993 66.2130 66.3534 66.4750 67.0334 67.2531 67.6172 68.3268 68.6459 69.1446 69.3270 69.6157 69.9993 70.0888 70.3408 70.5147 70.5901 70.8490 71.5005 71.6299 71.8577 71.8639 72.2270 72.2834 72.8259 72.9286 73.0922 73.2844 73.4510 73.4989 73.7628 73.8494 74.2205 74.2810 74.3714 74.7000 74.9862 75.0116 75.4206 75.5102 75.5550 75.7163 76.1692 76.2606 76.4302 76.6178 76.8030 77.1746 77.3876 77.4392 77.6045 77.7130 77.8545 77.9063 78.1175 78.2953 78.3502 78.4904 78.7620 78.9488 79.0631 79.2500 79.4815 79.6929 79.7057 79.8145 79.9627 80.0576 80.2877 80.3581 80.4970 80.7276 80.8080 80.9521 81.0627 81.3336 81.3526 81.5598 81.6824 81.7352 81.9092 81.9999 82.2098 82.4686 82.5197 82.8135 82.8708 83.0801 83.1016 83.2154 83.5832 83.6286 83.7456 83.7965 83.9646 84.0930 84.1701 84.3997 84.5432 84.7164 84.8227 84.9551 85.0544 85.1059 85.3579 85.3915 85.6232 85.7220 85.7576 85.9895 86.1508 86.2768 86.3280 86.4529 86.6382 86.9102 86.9902 87.2947 87.3119 87.5420 87.6209 87.6732 87.8696 87.9232 88.0148 88.1026 88.6759 88.7613 88.9175 88.9801 89.0890 89.2808 89.5471 89.6127 89.9144 89.9537 90.1714 90.2777 90.4138 90.5611 90.6660 90.7646 90.8601 91.1313 91.2969 91.4275 91.4775 91.8027 91.8515 92.0995 92.1902 92.3337 92.4625 92.6262 92.7852 92.9107 93.1351 93.2666 93.4113 93.5620 93.6050 93.6822 93.9919 94.0558 94.1643 94.3137 94.5215 94.6937 94.7399 94.9020 95.1410 95.2115 95.3862 95.4838 95.6608 95.8865 95.9782 96.1407 96.3288 96.7404 96.7796 96.8947 96.9839 97.1184 97.2152 97.3323 97.5274 97.6574 97.7595 97.8900 97.9573 98.1433 98.3824 98.5676 98.7323 98.7974 98.9375 99.1007 99.2116 99.3445 99.3920 99.7156 99.8148 99.8700 100.1676 100.2647 100.4611 100.5599 100.6834 100.8196 100.9880 101.2570 101.4312 101.5130 101.6473 101.7330 101.9228 102.2681 102.4093 102.5492 102.6515 102.7885 102.9518 102.9829 103.1815 103.2469 103.4100 103.5997 103.9303 104.1258 104.3790 104.4486 104.5557 104.8510 105.0162 105.3298 105.5278 105.7075 105.9190 106.2166 106.3896 106.4974 106.5760 106.7312 106.8509 107.1572 107.3248 107.4360 107.7059 107.8886 108.1466 108.2066 108.4121 108.6202 108.7720 108.8393 109.1622 109.2318 109.3265 109.5660 109.6193 109.6584 109.8093 110.0846 110.2371 110.3176 110.5444 110.6132 110.7009 110.9028 110.9334 111.2766 111.4675 111.4941 111.6628 111.8167 111.8862 112.0789 112.1960 112.3551 112.6611 112.7736 112.8261 112.9812 113.2125 113.3225 113.5227 113.5904 113.6543 113.8236 114.0878 114.1830 114.2073 114.4174 114.5810 114.6036 114.9481 115.0345 115.2896 115.3641 115.5037 115.6234 115.8227 115.9425 116.2003 116.2774 116.4360 116.5363 116.6306 116.7459 116.9356 117.2822 117.3338 117.4435 117.4504 117.6035 117.7583 117.8955 118.0690 118.2385 118.4884 118.6323 118.8944 118.9367 119.0702 119.1438 119.3261 119.6986 119.9447 120.0650 120.1055 120.2322 120.3851 120.6536 120.7602 121.0683 121.1655 121.3176 121.5552 121.8729 121.9637 122.4179 122.7281 122.7684 122.9732 123.2747 123.5304 123.6426 123.7891 123.8982 124.1993 124.5399 124.7828 124.9468 125.1809 125.3346 125.4646 125.7268 126.0385 126.2914 126.4324 126.8245 127.1687 127.3006 127.5403 127.8956 128.1557 128.5081 128.8291 129.0163 129.3132 129.3316 129.6004 129.6983 129.9042 130.1989 130.4024 130.5136 130.5899 130.6648 130.9828 131.1126 131.2760 131.5901 131.6460 131.9777 132.0794 132.1513 132.3440 132.8243 133.2878 133.5231 133.7148 133.9118 134.2279 134.3025 134.5334 134.9166 134.9749 135.6125 135.7062 135.9764 136.2884 136.3528 136.6421 137.2106 137.4764 137.9769 138.2609 138.7079 138.8920 139.1686 139.5983 139.8846 140.0866 140.4425 140.5816 140.6074 140.8662 141.4324 141.5841 141.7013 141.9228 142.2266 142.2971 142.7237 142.8896 143.0462 143.1205 143.5059 143.5393 143.8380 143.9193 144.0957 144.4936 144.5142 144.6416 145.0777 145.2087 145.3934 145.5442 145.7872 146.1026 146.1528 146.4161 146.7314 146.8845 147.1451 147.3599 147.4763 147.5583 148.0450 148.0779 148.1798 148.5160 148.7647 148.9574 149.0523 149.3822 149.5000 149.6595 149.8281 149.9055 149.9475 150.2364 150.3407 150.4517 150.7285 151.1205 151.3319 151.4708 151.5828 151.6513 151.8877 152.1821 152.3580 152.6589 152.9581 153.2098 153.5177 154.4101 154.4532 154.7293 154.9568 155.2124 155.5967 156.4532 156.7881 156.8614 157.1860 157.3573 157.5959 157.8404 158.0382 158.1987 158.2955 158.4889 158.6720 159.0606 159.7106 159.8297 159.9163 160.0189 160.1286 160.2949 160.8041 161.3225 161.7490 162.5933 162.7709 166.1552 167.0850 169.6004 171.2331 172.1429 172.9925 174.8523 175.3201 176.6228 177.3023 177.8952 178.7497 181.5584 182.3685 185.3342 187.1774 187.5040 188.2528 188.5643 192.9208 193.8566 195.1433 195.6817 196.1525 198.5877 205.7147 208.4860 614.3240 622.2621 626.6086 628.3418 630.8211 633.9173 638.1853 638.8707 640.7437 641.3311 642.8338 643.4895 645.1035 645.8515 646.0643 647.8642 649.5802 650.7031 651.2432 1198.9789 1199.2277 1213.8860 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283126 -0.494257 -0.483273 0.148489 0.025947 -0.155581 -0.287048 -0.270222 -0.294418 0.430871 -0.030663 0.227419 -0.228832 -0.253908 -0.126603 -0.055674 -0.074080 0.324707 -0.255722 -0.078909 -0.189511 -0.280611 0.100439 0.100211 0.084379 0.099209 0.102849 0.095340 0.090914 0.098375 0.124196 0.109528 0.093915 0.095275 0.089629 0.088975 0.097137 0.097297 0.101980 0.108307 0.099939 0.114554 0.115784 0.104287 0.093081 0.133800 0.133752 0.111856 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 8.2831 8.4943 8.4833 5.8515 5.9741 6.1556 6.2870 6.2702 6.2944 5.5691 6.0307 5.7726 6.2288 6.2539 6.1266 6.0557 6.0741 5.6753 6.2557 6.0789 6.1895 6.2806 0.8996 0.8998 0.9156 0.9008 0.8972 0.9047 0.9091 0.9016 0.8758 0.8905 0.9061 0.9047 0.9104 0.9110 0.9029 0.9027 0.8980 0.8917 0.9001 0.8854 0.8842 0.8957 0.9069 0.8662 0.8662 0.8881 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2831 -0.4943 -0.4833 0.1485 0.0259 -0.1556 -0.2870 -0.2702 -0.2944 0.4309 -0.0307 0.2274 -0.2288 -0.2539 -0.1266 -0.0557 -0.0741 0.3247 -0.2557 -0.0789 -0.1895 -0.2806 0.1004 0.1002 0.0844 0.0992 0.1028 0.0953 0.0909 0.0984 0.1242 0.1095 0.0939 0.0953 0.0896 0.0890 0.0971 0.0973 0.1020 0.1083 0.0999 0.1146 0.1158 0.1043 0.0931 0.1338 0.1338 0.1119 2.1237 2.0023 2.0131 3.6959 3.7323 3.9398 3.9040 3.8985 3.8549 4.1379 3.7126 3.7502 3.9258 3.9436 3.9105 3.7632 3.4489 4.0431 3.9535 3.8308 3.8302 3.9019 1.0148 1.0312 1.0139 1.0022 1.0002 1.0029 1.0025 1.0029 1.0072 1.0212 0.9961 0.9954 1.0079 1.0086 0.9976 0.9972 1.0269 1.0174 1.0043 1.0011 0.9966 1.0003 1.0175 1.0021 1.0037 1.0158 2.1237 2.0023 2.0131 3.6959 3.7323 3.9398 3.9040 3.8985 3.8549 4.1379 3.7126 3.7502 3.9258 3.9436 3.9105 3.7632 3.4489 4.0431 3.9535 3.8308 3.8302 3.9019 1.0148 1.0312 1.0139 1.0022 1.0002 1.0029 1.0025 1.0029 1.0072 1.0212 0.9961 0.9954 1.0079 1.0086 0.9976 0.9972 1.0269 1.0174 1.0043 1.0011 0.9966 1.0003 1.0175 1.0021 1.0037 1.0158 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.1950 0.8273 1.8430 1.9733 0.8616 0.9282 0.9407 0.9342 0.9494 0.9409 1.0097 1.0211 0.9952 0.9866 0.9910 0.9945 0.9957 0.9872 0.9910 1.8500 0.9931 0.9671 0.9642 0.9430 0.9707 0.9518 0.9816 0.9809 1.0000 1.0042 0.9848 0.9815 1.0168 0.9673 0.9682 1.6578 0.9752 1.0103 0.8908 0.9990 0.9742 0.9732 0.9542 0.9995 0.9973 1.8818 0.9882 0.9950 1.0040 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 32 12 33 12 34 13 35 13 36 13 37 14 17 14 38 14 39 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 43 19 44 20 21 20 45 21 46 21 47 -0.023586514 -965.440054271775 -20.38601 18.40912 -1.97688 -0.17987 -0.62645 -0.80632 -11.70992 9.64546 -2.06446 2.96988 7.54884