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:.0617,.2402,-.1228;-.7903,-.678,1.7383;4.1036,2.3206,-.8103;-2.8996,-1.8193,-.2856;-3.4699,-.645,.434;-2.121,-.5128,-.2419;-2.4386,-3.0172,.5084;-3.4596,-2.184,-1.6402;-4.6444,.1005,-.088;-.9106,-.3486,.5865;-4.7791,1.4274,-.1073;1.309,.5222,.5113;-6.0161,2.077,-.6501;-3.7367,2.3761,.4008;1.8657,1.8482,.0097;2.3468,-.5058,.1308;3.4535,.0622,-.3656;3.2787,1.5256,-.4415;2.0899,-1.9498,.3669;4.7488,-.5775,-.7498;5.6546,-.6655,.4453;6.7355,.0789,.628;-3.4047,-.711,1.5178;-2.1036,.0387,-1.1751;-3.2683,-3.7162,.6293;-1.6391,-3.548,-.0132;-2.0778,-2.7564,1.4998;-3.7731,-1.3101,-2.2108;-2.7148,-2.7188,-2.2317;-4.3269,-2.8386,-1.5331;-5.4676,-.5034,-.4602;1.1723,.5223,1.596;-6.5153,2.6733,.1176;-5.7724,2.7624,-1.4657;-6.732,1.3475,-1.0266;-4.1635,3.0431,1.1535;-2.8839,1.8749,.8515;-3.3672,3.0159,-.4047;1.8702,2.6321,.7674;1.2902,2.2211,-.8397;1.8223,-2.1296,1.4095;2.9513,-2.5674,.1206;1.2472,-2.2981,-.2346;4.5737,-1.5744,-1.1624;5.224,.0152,-1.5331;5.3583,-1.376,1.2117;7.3404,-.0133,1.5198;7.0494,.8133,-.1028; 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 1793.8076882110 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 1.839e-05 Time for diagonalization 0.256 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.240 sec Total time needed 0.507 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:.0617,.2402,-.1228;-.7903,-.678,1.7383;4.1036,2.3206,-.8103;-2.8996,-1.8193,-.2856;-3.4699,-.645,.434;-2.121,-.5128,-.2419;-2.4386,-3.0172,.5084;-3.4596,-2.184,-1.6402;-4.6444,.1005,-.088;-.9106,-.3486,.5865;-4.7791,1.4274,-.1073;1.309,.5222,.5113;-6.0161,2.077,-.6501;-3.7367,2.3761,.4008;1.8657,1.8482,.0097;2.3468,-.5058,.1308;3.4535,.0622,-.3656;3.2787,1.5256,-.4415;2.0899,-1.9498,.3669;4.7488,-.5775,-.7498;5.6546,-.6655,.4453;6.7355,.0789,.628;-3.4047,-.711,1.5178;-2.1036,.0387,-1.1751;-3.2683,-3.7162,.6293;-1.6391,-3.548,-.0132;-2.0778,-2.7564,1.4998;-3.7731,-1.3101,-2.2108;-2.7148,-2.7188,-2.2317;-4.3269,-2.8386,-1.5331;-5.4676,-.5034,-.4602;1.1723,.5223,1.596;-6.5153,2.6733,.1176;-5.7724,2.7624,-1.4657;-6.732,1.3475,-1.0266;-4.1635,3.0431,1.1535;-2.8839,1.8749,.8515;-3.3672,3.0159,-.4047;1.8702,2.6321,.7674;1.2902,2.2211,-.8397;1.8223,-2.1296,1.4095;2.9513,-2.5674,.1206;1.2472,-2.2981,-.2346;4.5737,-1.5744,-1.1624;5.224,.0152,-1.5331;5.3583,-1.376,1.2117;7.3404,-.0133,1.5198;7.0494,.8133,-.1028; 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 4 276.20149999999984 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:.0617,.2402,-.1228;-.7903,-.678,1.7383;4.1036,2.3206,-.8103;-2.8996,-1.8193,-.2856;-3.4699,-.645,.434;-2.121,-.5128,-.2419;-2.4386,-3.0172,.5084;-3.4596,-2.184,-1.6402;-4.6444,.1005,-.088;-.9106,-.3486,.5865;-4.7791,1.4274,-.1073;1.309,.5222,.5113;-6.0161,2.077,-.6501;-3.7367,2.3761,.4008;1.8657,1.8482,.0097;2.3468,-.5058,.1308;3.4535,.0622,-.3656;3.2787,1.5256,-.4415;2.0899,-1.9498,.3669;4.7488,-.5775,-.7498;5.6546,-.6655,.4453;6.7355,.0789,.628;-3.4047,-.711,1.5178;-2.1036,.0387,-1.1751;-3.2683,-3.7162,.6293;-1.6391,-3.548,-.0132;-2.0778,-2.7564,1.4998;-3.7731,-1.3101,-2.2108;-2.7148,-2.7188,-2.2317;-4.3269,-2.8386,-1.5331;-5.4676,-.5034,-.4602;1.1723,.5223,1.596;-6.5153,2.6733,.1176;-5.7724,2.7624,-1.4657;-6.732,1.3475,-1.0266;-4.1635,3.0431,1.1535;-2.8839,1.8749,.8515;-3.3672,3.0159,-.4047;1.8702,2.6321,.7674;1.2902,2.2211,-.8397;1.8223,-2.1296,1.4095;2.9513,-2.5674,.1206;1.2472,-2.2981,-.2346;4.5737,-1.5744,-1.1624;5.224,.0152,-1.5331;5.3583,-1.376,1.2117;7.3404,-.0133,1.5198;7.0494,.8133,-.1028; -965.40500541 1793.80768821 -2759.21269362 -4873.64732640 2114.43463278 -1926.45388367 961.04887826 2.00453268 81.999882231853 81.999882231853 163.999764463706 -95.139068282876 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 -524.7745 -522.9866 -522.8449 -283.3305 -281.9635 -281.6968 -280.6090 -280.5086 -280.1564 -280.0890 -280.0543 -279.9955 -279.9198 -279.9141 -279.9099 -279.8117 -279.5579 -279.5055 -279.5009 -279.4992 -279.3981 -279.3664 -33.6615 -31.5343 -31.1347 -27.5879 -27.0238 -25.4084 -25.1460 -24.0822 -23.5810 -23.2139 -22.5557 -22.1225 -22.0977 -21.7111 -21.4200 -20.1799 -18.8665 -18.3724 -18.2522 -18.0936 -17.3538 -17.2728 -16.7327 -16.1272 -15.7937 -15.7042 -15.6409 -15.5486 -15.3348 -15.1448 -14.7970 -14.6107 -14.5218 -14.4080 -14.3399 -14.1667 -13.9147 -13.7382 -13.5961 -13.5113 -13.3343 -13.2356 -13.1499 -12.9799 -12.7535 -12.7408 -12.6498 -12.5698 -12.3462 -12.2923 -12.0083 -11.8011 -10.9865 -10.6977 -10.4139 -10.2621 -9.9081 -9.4427 -9.2364 -8.9366 0.7104 1.9162 2.3341 2.5994 2.7910 3.0661 3.3619 3.4645 3.6481 3.9139 3.9767 4.2230 4.3113 4.3201 4.5569 4.5961 4.7770 4.8403 4.8847 5.0802 5.1915 5.3545 5.3917 5.4682 5.5490 5.7693 5.9036 5.9363 5.9703 6.0885 6.1618 6.2545 6.2971 6.3423 6.4240 6.5701 6.6840 6.7076 6.9617 7.1368 7.2176 7.2745 7.4062 7.5440 7.6971 7.8709 7.9097 8.1073 8.1886 8.2530 8.3359 8.6868 8.9121 9.0589 9.0995 9.2418 9.3843 9.4974 9.7480 9.8860 9.9507 10.0375 10.1312 10.3072 10.3780 10.5425 10.6401 10.8019 10.9503 11.0107 11.1837 11.2122 11.4018 11.5586 11.6427 11.7555 11.8421 11.9085 12.1275 12.2451 12.3916 12.5216 12.5992 12.7187 12.7767 12.9241 13.1328 13.1559 13.2466 13.3761 13.5102 13.6049 13.6697 13.7289 13.8204 13.9211 13.9647 14.0827 14.0864 14.2267 14.2521 14.2908 14.4800 14.5152 14.5672 14.7996 14.8009 14.9371 14.9681 15.0356 15.1524 15.2229 15.3123 15.3915 15.4185 15.4919 15.5420 15.6743 15.7459 15.8549 16.1130 16.1458 16.2381 16.3685 16.5007 16.6171 16.6975 16.7019 16.9987 17.1035 17.1766 17.2780 17.4836 17.6368 17.7380 17.8267 18.0377 18.0555 18.4000 18.4945 18.5607 18.7196 18.8490 19.1188 19.3332 19.3815 19.5073 19.5603 19.8639 19.9994 20.0891 20.1636 20.2241 20.3633 20.5394 20.8768 21.1148 21.2478 21.4266 21.8050 21.9079 22.1640 22.2063 22.7079 22.9388 23.0940 23.1815 23.3937 23.4881 23.5969 23.9084 23.9623 24.3051 24.5995 24.7537 24.9290 25.1301 25.3015 25.4916 25.6296 25.7831 25.8271 26.1190 26.1399 26.4898 26.5506 26.7579 26.9192 27.1148 27.2560 27.3936 27.4380 27.7701 27.9214 28.0345 28.0997 28.1533 28.2822 28.4070 28.4322 28.6215 28.8554 28.8889 28.9563 29.0924 29.1400 29.2143 29.4180 29.4910 29.7342 29.8237 30.0337 30.1582 30.2891 30.3397 30.4925 30.5436 30.7169 30.8064 30.9869 31.1789 31.2575 31.3438 31.5453 31.6643 31.8322 31.8852 32.0254 32.1112 32.2985 32.3501 32.6053 32.7018 32.8665 33.0219 33.1254 33.1699 33.2815 33.5815 33.7079 33.7793 34.0027 34.1682 34.4135 34.5571 34.5749 34.7888 35.0362 35.1744 35.3570 35.5434 35.7273 35.7870 35.9288 36.0538 36.1966 36.3313 36.4876 36.6398 36.7772 36.8333 37.1002 37.3219 37.5074 37.5489 37.8100 37.9215 38.0334 38.1392 38.4624 38.6012 38.7472 38.8034 38.9461 39.0455 39.0795 39.2763 39.4438 39.6857 39.7071 39.9696 40.1634 40.2868 40.3519 40.4717 40.7302 41.0195 41.0671 41.2713 41.3585 41.5006 41.6279 41.7992 41.9228 42.0623 42.1539 42.2189 42.3723 42.4032 42.4057 42.5776 42.6995 42.7886 42.8923 43.0908 43.1495 43.3900 43.4221 43.5196 43.6709 43.7488 43.8694 44.0238 44.0943 44.2736 44.3944 44.5069 44.6013 44.7766 44.8385 44.9912 45.0937 45.1520 45.3599 45.5198 45.6151 45.7891 45.9737 46.0506 46.1272 46.2811 46.5904 46.7713 46.9280 47.2461 47.3467 47.5082 47.7789 47.8568 48.1314 48.2467 48.4575 48.4911 48.7469 48.9017 49.3133 49.5415 49.6555 49.9000 49.9258 50.3552 50.8194 51.1427 51.2658 51.6035 51.8831 52.0601 52.4205 52.6871 53.2461 53.3993 53.5816 53.8466 54.2130 54.2662 54.4565 54.8508 55.0631 55.5886 56.1562 56.3810 56.5449 56.7057 57.1929 57.3259 57.6120 57.9049 58.2727 58.6186 58.6621 58.9781 59.3518 59.4255 59.7391 59.8557 60.3412 60.4332 60.6472 61.1057 61.3878 61.6968 61.8473 61.9162 62.0863 62.2715 62.3391 62.7166 62.8478 63.0520 63.8055 64.2393 64.3677 64.7875 65.5719 65.7348 66.4522 66.5266 66.8186 66.9917 67.3132 67.4580 67.6450 68.0858 68.4753 68.7334 69.2020 69.3961 69.6735 70.0892 70.3443 70.5390 70.5820 70.7857 70.9844 71.1212 71.3595 71.4510 71.8027 71.9768 72.1152 72.5799 72.6423 73.0020 73.1460 73.1699 73.3158 73.5372 73.7185 74.0428 74.2120 74.3709 74.5413 74.8044 75.0466 75.0988 75.3172 75.4966 75.6483 75.7438 75.9710 76.1745 76.3907 76.5171 76.8165 77.0526 77.2897 77.5607 77.6654 77.8492 78.0392 78.2219 78.3787 78.4238 78.6579 78.8730 78.9280 79.0725 79.1384 79.2506 79.3186 79.5103 79.6897 79.9388 80.0658 80.1966 80.2148 80.4151 80.6157 80.7289 80.7903 81.0376 81.2084 81.3085 81.5119 81.6121 81.6269 81.7871 81.9436 81.9932 82.0961 82.2756 82.5881 82.7353 82.8316 83.0478 83.2543 83.4573 83.5197 83.5815 83.8073 84.0146 84.1046 84.2205 84.3160 84.4874 84.5760 84.8171 85.0009 85.1019 85.1301 85.2624 85.4759 85.6515 85.7830 85.9290 85.9873 86.1490 86.3346 86.4731 86.5802 86.7035 86.8258 86.8564 87.0137 87.1305 87.2703 87.5597 87.6596 87.8220 88.0548 88.3492 88.4067 88.5447 88.5902 88.8874 88.9410 89.3179 89.4384 89.5575 89.6627 89.8421 90.1253 90.1705 90.4150 90.4966 90.5662 90.7793 90.9908 91.1243 91.2158 91.4608 91.5420 91.5954 91.8328 91.8817 92.0020 92.0934 92.2134 92.3551 92.5526 92.7286 92.7813 92.8648 93.1217 93.2552 93.3831 93.4873 93.6840 93.8542 93.9414 94.0314 94.3627 94.4523 94.5841 94.7407 94.9711 95.0867 95.2916 95.3443 95.5632 95.6327 95.9251 95.9682 96.2021 96.3459 96.5975 96.7044 96.8567 96.9439 97.0991 97.1849 97.2450 97.4771 97.6441 97.7446 97.8789 98.0046 98.0813 98.2356 98.5446 98.5987 98.6732 98.8431 98.8991 99.0925 99.3345 99.4313 99.5739 99.6914 99.8023 100.0029 100.0935 100.4115 100.5387 100.7441 100.7858 100.9592 101.2671 101.3716 101.4596 101.6384 101.8027 101.9257 102.1823 102.2564 102.4535 102.6580 102.9050 103.0400 103.1418 103.2314 103.6201 103.6366 103.8860 103.9177 104.1116 104.4084 104.6422 104.7798 105.0627 105.1546 105.2769 105.5252 105.6140 105.8538 105.9097 106.1410 106.2890 106.4654 106.5778 106.8275 106.8809 107.0837 107.2521 107.5134 107.7798 107.8554 108.0577 108.2006 108.3948 108.4696 108.7282 108.9193 109.0456 109.1560 109.2332 109.4619 109.6830 109.7310 109.7757 110.0182 110.1827 110.3804 110.3902 110.5881 110.6260 110.7889 110.8866 111.1326 111.4009 111.4884 111.5996 111.8319 111.9035 111.9923 112.1205 112.3052 112.4665 112.7019 112.8207 112.8950 113.1021 113.2124 113.3880 113.6555 113.7162 113.9231 114.0139 114.1622 114.4082 114.6001 114.7551 114.8231 114.9204 115.1366 115.3234 115.4743 115.5129 115.6261 115.7554 115.9159 115.9675 116.0815 116.2683 116.5591 116.6642 116.7004 116.9546 117.0190 117.0974 117.2425 117.3738 117.5215 117.6353 117.7043 117.8031 117.9532 118.2741 118.4092 118.5076 118.6320 118.9718 119.2008 119.5879 119.7103 119.9082 120.0259 120.1530 120.3790 120.4575 120.5782 120.8974 121.2968 121.3762 121.5784 121.8709 122.1172 122.2680 122.4033 122.6435 122.8756 123.0911 123.4094 123.5566 123.6615 123.7580 124.0433 124.2401 124.8234 124.9210 125.1746 125.3676 125.4461 125.7317 126.1497 126.5089 126.6973 126.8210 126.9668 127.4456 127.7105 127.9085 128.1013 128.4252 128.7449 128.8301 129.0114 129.4124 129.5358 129.7767 129.8220 129.9403 130.0601 130.1643 130.4336 130.5648 130.6648 131.0283 131.1933 131.4032 131.5830 131.8158 131.9587 132.1765 133.0812 133.2308 133.3787 133.5571 133.6783 133.7344 134.0333 134.3594 134.7032 134.7741 134.8159 134.8604 135.6384 136.0355 136.6882 136.7554 137.0399 137.5457 137.7055 138.0222 138.2826 138.6753 138.7283 139.1325 139.3445 139.5733 140.0048 140.3310 140.5517 140.8086 140.8856 141.1817 141.3010 141.5479 141.7231 142.0017 142.3408 142.6158 142.7460 142.8986 143.3776 143.5845 143.7376 144.0027 144.2843 144.3800 144.5037 144.6144 144.6801 145.0395 145.2464 145.3945 145.6423 145.8348 145.9556 146.1946 146.3867 146.5785 146.7100 146.9971 147.0790 147.2758 147.6882 147.8366 148.0107 148.2587 148.3496 148.5822 148.8077 149.2089 149.3200 149.4553 149.6021 149.7008 149.8476 150.0390 150.1048 150.2706 150.3845 150.5780 150.7859 151.0480 151.2102 151.2525 151.6122 151.9749 152.1055 152.2089 152.4949 152.9151 152.9912 153.5578 153.9352 154.1097 154.6612 154.7323 155.3753 155.6719 155.9288 156.4896 156.5185 157.0862 157.2318 157.2946 157.4738 157.6149 157.7295 158.3515 158.5454 158.7658 158.8965 159.1536 159.3653 159.5741 159.9174 160.2144 160.6622 161.1749 161.6311 161.8537 163.0193 164.7441 165.9543 168.4017 172.1686 172.7373 173.3276 174.7242 176.1957 177.2637 178.5446 178.9692 180.0404 182.7446 182.8000 185.5701 186.4484 187.2388 188.9661 189.5901 193.2335 194.3841 195.5886 196.4258 197.0602 199.2629 205.5746 208.2565 613.8025 620.8193 625.7505 627.7333 631.0107 633.4474 637.9027 639.2980 639.6838 640.9458 642.3041 643.4241 644.6769 645.1736 646.4147 647.8241 648.8492 650.4648 651.2970 1199.6648 1201.9328 1213.9396 -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 -0.274224 -0.388506 -0.328270 0.123986 -0.013062 -0.118507 -0.265454 -0.267293 -0.244502 0.316698 -0.007345 0.208459 -0.209721 -0.226352 -0.135479 -0.061099 -0.029767 0.219542 -0.239216 -0.128619 -0.150014 -0.195636 0.108244 0.091404 0.087640 0.078254 0.104812 0.087320 0.090231 0.090498 0.094193 0.099523 0.088652 0.084380 0.078707 0.092826 0.084161 0.089549 0.086186 0.088650 0.116794 0.088773 0.098360 0.098239 0.092540 0.103778 0.100000 0.090664 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 8.2742 8.3885 8.3283 5.8760 6.0131 6.1185 6.2655 6.2673 6.2445 5.6833 6.0073 5.7915 6.2097 6.2264 6.1355 6.0611 6.0298 5.7805 6.2392 6.1286 6.1500 6.1956 0.8918 0.9086 0.9124 0.9217 0.8952 0.9127 0.9098 0.9095 0.9058 0.9005 0.9113 0.9156 0.9213 0.9072 0.9158 0.9105 0.9138 0.9113 0.8832 0.9112 0.9016 0.9018 0.9075 0.8962 0.9000 0.9093 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 -0.2742 -0.3885 -0.3283 0.1240 -0.0131 -0.1185 -0.2655 -0.2673 -0.2445 0.3167 -0.0073 0.2085 -0.2097 -0.2264 -0.1355 -0.0611 -0.0298 0.2195 -0.2392 -0.1286 -0.1500 -0.1956 0.1082 0.0914 0.0876 0.0783 0.1048 0.0873 0.0902 0.0905 0.0942 0.0995 0.0887 0.0844 0.0787 0.0928 0.0842 0.0895 0.0862 0.0887 0.1168 0.0888 0.0984 0.0982 0.0925 0.1038 0.1000 0.0907 2.1094 2.1071 2.1705 3.7344 3.8115 3.8499 3.9016 3.9059 3.8959 4.1942 3.7447 3.7939 3.9418 3.9399 3.8761 3.7395 3.4124 4.1340 3.9439 3.8844 3.8421 3.9866 1.0243 1.0301 1.0040 1.0037 1.0196 1.0055 1.0063 1.0017 1.0104 1.0291 0.9987 0.9995 1.0099 1.0021 1.0141 1.0009 1.0284 1.0318 1.0041 1.0068 1.0043 1.0025 1.0298 1.0081 1.0072 1.0196 2.1094 2.1071 2.1705 3.7344 3.8115 3.8499 3.9016 3.9059 3.8959 4.1942 3.7447 3.7939 3.9418 3.9399 3.8761 3.7395 3.4124 4.1340 3.9439 3.8844 3.8421 3.9866 1.0243 1.0301 1.0040 1.0037 1.0196 1.0055 1.0063 1.0017 1.0104 1.0291 0.9987 0.9995 1.0099 1.0021 1.0141 1.0009 1.0284 1.0318 1.0041 1.0068 1.0043 1.0025 1.0298 1.0081 1.0072 1.0196 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1439 0.8219 1.9302 2.1202 0.9632 0.8625 0.9513 0.9267 0.9006 0.9524 1.0034 1.0184 1.0237 0.9915 0.9961 0.9860 0.9919 0.9913 0.9967 1.8659 0.9973 0.9654 0.9634 0.9201 0.9820 0.9895 0.9846 0.9829 0.9970 0.9852 0.9958 0.9865 0.9931 0.9914 0.9830 1.6593 0.9527 0.9833 0.8965 0.9805 1.0051 0.9747 0.9159 1.0302 1.0042 1.9345 0.9783 0.9945 0.9961 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 -0.023111724 -965.428117132991 -17.09561 15.97993 -1.11568 -6.34783 5.58100 -0.76683 -2.20962 1.99435 -0.21527 1.37081 3.48431