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:-.2321,-.071,.8406;.6557,-2.0499,.2639;-4.6592,1.2133,1.0091;3.0779,-.9295,1.9487;3.3638,-.8414,.4885;2.0653,-.273,1.0221;3.7887,.016,2.8879;2.7971,-2.2794,2.5622;4.4133,.0584,-.0565;.7877,-.9231,.6666;4.3138,.7755,-1.1766;-1.558,-.5005,.5312;3.093,.7836,-2.0455;5.4416,1.6389,-1.6554;-2.5529,.1074,1.5113;-1.9838,.0121,-.824;-3.1486,.6712,-.7646;-3.6206,.7352,.6328;-1.1605,-.2777,-2.0263;-3.9715,1.2369,-1.877;-4.9492,.2103,-2.3748;-6.2544,.2455,-2.1488;3.2339,-1.779,-.0477;2.0094,.8066,1.1024;3.206,.1589,3.7993;4.7607,-.3878,3.1787;3.9567,.9973,2.4445;2.1509,-2.1842,3.4369;2.3243,-2.9702,1.8685;3.7336,-2.7311,2.8947;5.3456,.1029,.4996;-1.597,-1.5929,.5394;3.3567,.5508,-3.0798;2.6323,1.7751,-2.0593;2.3406,.0651,-1.7274;5.1219,2.6782,-1.7651;5.7924,1.3166,-2.6389;6.2913,1.6192,-.9743;-2.0814,.8856,2.1152;-2.988,-.6179,2.199;-1.6372,.0622,-2.9437;-.1866,.2126,-1.9579;-.9648,-1.3477,-2.1143;-3.3287,1.5721,-2.695;-4.5103,2.1139,-1.5138;-4.5229,-.6234,-2.9255;-6.9127,-.532,-2.5118;-6.71,1.0479,-1.5827; 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 1800.2726628702 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 1.832e-05 Time for diagonalization 0.268 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.233 sec Total time needed 0.513 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:-.2321,-.071,.8406;.6557,-2.0499,.2639;-4.6592,1.2133,1.0091;3.0779,-.9295,1.9487;3.3638,-.8414,.4885;2.0653,-.273,1.0221;3.7887,.016,2.8879;2.7971,-2.2794,2.5622;4.4133,.0584,-.0565;.7877,-.9231,.6666;4.3138,.7755,-1.1766;-1.558,-.5005,.5312;3.093,.7836,-2.0455;5.4416,1.6389,-1.6554;-2.5529,.1074,1.5113;-1.9838,.0121,-.824;-3.1486,.6712,-.7646;-3.6206,.7352,.6328;-1.1605,-.2777,-2.0263;-3.9715,1.2369,-1.877;-4.9492,.2103,-2.3748;-6.2544,.2455,-2.1488;3.2339,-1.779,-.0477;2.0094,.8066,1.1024;3.206,.1589,3.7993;4.7607,-.3878,3.1787;3.9567,.9973,2.4445;2.1509,-2.1842,3.4369;2.3243,-2.9702,1.8685;3.7336,-2.7311,2.8947;5.3456,.1029,.4996;-1.597,-1.5929,.5394;3.3567,.5508,-3.0798;2.6323,1.7751,-2.0593;2.3406,.0651,-1.7274;5.1219,2.6782,-1.7651;5.7924,1.3166,-2.6389;6.2913,1.6192,-.9743;-2.0814,.8856,2.1152;-2.988,-.6179,2.199;-1.6372,.0622,-2.9437;-.1866,.2126,-1.9579;-.9648,-1.3477,-2.1143;-3.3287,1.5721,-2.695;-4.5103,2.1139,-1.5138;-4.5229,-.6234,-2.9255;-6.9127,-.532,-2.5118;-6.71,1.0479,-1.5827; 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:-.2321,-.071,.8406;.6557,-2.0499,.2639;-4.6592,1.2133,1.0091;3.0779,-.9295,1.9487;3.3638,-.8414,.4885;2.0653,-.273,1.0221;3.7887,.016,2.8879;2.7971,-2.2794,2.5622;4.4133,.0584,-.0565;.7877,-.9231,.6666;4.3138,.7755,-1.1766;-1.558,-.5005,.5312;3.093,.7836,-2.0455;5.4416,1.6389,-1.6554;-2.5529,.1074,1.5113;-1.9838,.0121,-.824;-3.1486,.6712,-.7646;-3.6206,.7352,.6328;-1.1605,-.2777,-2.0263;-3.9715,1.2369,-1.877;-4.9492,.2103,-2.3748;-6.2544,.2455,-2.1488;3.2339,-1.779,-.0477;2.0094,.8066,1.1024;3.206,.1589,3.7993;4.7607,-.3878,3.1787;3.9567,.9973,2.4445;2.1509,-2.1842,3.4369;2.3243,-2.9702,1.8685;3.7336,-2.7311,2.8947;5.3456,.1029,.4996;-1.597,-1.5929,.5394;3.3567,.5508,-3.0798;2.6323,1.7751,-2.0593;2.3406,.0651,-1.7274;5.1219,2.6782,-1.7651;5.7924,1.3166,-2.6389;6.2913,1.6192,-.9743;-2.0814,.8856,2.1152;-2.988,-.6179,2.199;-1.6372,.0622,-2.9437;-.1866,.2126,-1.9579;-.9648,-1.3477,-2.1143;-3.3287,1.5721,-2.695;-4.5103,2.1139,-1.5138;-4.5229,-.6234,-2.9255;-6.9127,-.532,-2.5118;-6.71,1.0479,-1.5827; -965.40486719 1800.27266287 -2765.67753006 -4886.54933670 2120.87180665 -1926.44099896 961.03613178 2.00454586 81.999958972974 81.999958972974 163.999917945948 -95.136820805560 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 -524.7732 -522.9920 -522.8436 -283.3350 -281.9648 -281.7027 -280.6160 -280.5029 -280.1560 -280.0819 -280.0582 -280.0253 -279.9244 -279.9157 -279.9153 -279.7980 -279.5830 -279.5498 -279.5420 -279.5281 -279.3680 -279.3531 -33.6532 -31.5303 -31.1360 -27.5829 -27.0204 -25.4484 -25.1392 -24.0863 -23.5611 -23.2120 -22.5627 -22.1728 -22.0962 -21.7168 -21.4156 -20.1857 -18.8556 -18.3636 -18.2438 -18.1270 -17.3143 -17.2738 -16.7741 -16.1237 -15.8060 -15.7174 -15.6777 -15.4902 -15.3613 -15.1606 -14.7700 -14.6954 -14.5442 -14.5032 -14.2173 -14.0561 -13.9744 -13.7409 -13.5918 -13.5173 -13.3401 -13.2886 -13.1558 -12.9338 -12.8556 -12.7403 -12.6659 -12.5413 -12.3599 -12.2856 -12.0033 -11.8081 -10.9990 -10.7548 -10.4112 -10.2184 -9.9035 -9.4547 -9.2184 -8.9534 0.7067 1.9017 2.3531 2.5826 2.8034 3.1794 3.3603 3.4513 3.7050 3.9204 3.9621 4.2352 4.2583 4.3824 4.5811 4.6210 4.7584 4.8456 4.9942 5.1013 5.1403 5.2379 5.3364 5.3999 5.4620 5.6644 5.7963 5.9244 6.0246 6.0608 6.1564 6.2127 6.3341 6.4110 6.5141 6.5815 6.6281 6.8168 6.9852 6.9897 7.1167 7.2960 7.4553 7.5603 7.7743 7.8126 7.9652 8.1087 8.2206 8.3578 8.5313 8.7769 8.8495 9.0887 9.1645 9.3120 9.3991 9.5779 9.7537 9.8277 9.9933 10.0596 10.2070 10.2902 10.3982 10.5292 10.7020 10.7607 10.9234 11.0473 11.1359 11.2350 11.4620 11.5337 11.7196 11.8002 11.8326 11.9534 12.1285 12.3039 12.3973 12.4612 12.6290 12.7579 12.9257 12.9388 13.0425 13.1751 13.2349 13.3059 13.4164 13.6187 13.6646 13.7916 13.8653 13.8814 14.0118 14.0613 14.1746 14.2376 14.3106 14.4197 14.4495 14.5262 14.5996 14.6618 14.8505 14.9102 14.9205 15.0040 15.0909 15.1918 15.2924 15.3270 15.4402 15.5207 15.6021 15.6824 15.9868 16.0313 16.1428 16.1972 16.3420 16.4530 16.5284 16.5947 16.7670 16.8743 16.9897 17.2086 17.2606 17.4356 17.4794 17.6131 17.7783 17.9338 17.9832 18.2990 18.3405 18.4270 18.5758 19.0061 19.1015 19.2458 19.4661 19.6249 19.6933 19.7920 19.8240 19.9958 20.1896 20.2390 20.2686 20.4045 20.8192 20.9607 21.2511 21.3880 21.7289 21.9066 21.9532 22.0581 22.2253 22.6587 22.8267 23.0357 23.1279 23.3084 23.5709 23.8267 23.8861 24.2615 24.2761 24.4377 24.8169 24.9434 25.0940 25.2206 25.3807 25.5643 25.6200 25.8854 26.1368 26.2647 26.3760 26.4590 26.8270 27.1124 27.1857 27.3155 27.4558 27.5703 27.7145 27.9228 27.9425 28.0147 28.2427 28.2818 28.3863 28.4006 28.5724 28.7500 28.8257 29.1058 29.1948 29.2766 29.3440 29.5047 29.7126 29.8677 30.0285 30.0738 30.1653 30.2445 30.4437 30.4845 30.6399 30.7388 30.7979 30.9601 31.0707 31.2965 31.4348 31.6436 31.6980 31.8321 31.9911 32.2215 32.3040 32.4269 32.4754 32.5465 32.7305 32.8423 33.0501 33.1355 33.1770 33.3704 33.4811 33.7809 33.8766 33.9213 34.0967 34.1741 34.4536 34.6875 34.8747 34.9604 35.3252 35.4059 35.5190 35.6761 35.7853 35.8971 36.0471 36.1412 36.2371 36.4128 36.6818 36.8365 36.8873 37.1966 37.3098 37.4992 37.6604 37.8040 37.8943 38.0777 38.2097 38.4648 38.5622 38.7084 38.8242 38.8492 38.9682 39.1809 39.3565 39.4690 39.8479 39.8957 40.0599 40.0952 40.3420 40.4045 40.5428 40.7634 40.9780 41.0457 41.2591 41.4836 41.5176 41.7118 41.7383 41.8678 41.9750 42.1722 42.2463 42.3479 42.4079 42.5474 42.6740 42.6951 42.7825 42.9617 43.0535 43.1579 43.3146 43.4474 43.5113 43.6364 43.8161 43.8388 44.0215 44.1564 44.2414 44.4551 44.4984 44.7150 44.7624 44.8668 45.0888 45.1621 45.2523 45.4047 45.5283 45.6934 45.8836 46.0124 46.1109 46.1844 46.4429 46.5376 46.8087 46.9892 47.2983 47.5198 47.5811 47.7930 47.9006 48.0801 48.1611 48.3569 48.4741 48.7403 48.8414 49.3253 49.4043 49.6839 50.1108 50.1575 50.4732 50.7708 51.2441 51.3772 51.6624 51.7676 52.0533 52.3310 52.7159 53.2200 53.5150 53.7088 53.7857 54.2294 54.4191 54.6499 54.9979 55.4306 55.5198 56.0246 56.2153 56.4644 56.6156 57.2123 57.5276 57.6108 57.9813 58.2498 58.4030 58.6297 59.1099 59.2599 59.3666 59.8023 60.0536 60.2513 60.5712 60.7971 61.1031 61.3307 61.5395 61.7409 61.8483 62.0246 62.2556 62.4669 62.7016 62.8606 63.1484 63.6935 64.0933 64.5468 64.8686 65.4729 65.7261 66.3056 66.4893 66.8117 66.8821 67.2299 67.4847 67.7005 68.0231 68.3864 68.7785 69.0721 69.2718 69.6905 70.0338 70.2544 70.5272 70.6648 70.8540 71.0098 71.2420 71.3769 71.5355 71.7859 72.1844 72.3307 72.5206 72.6991 72.9105 73.0916 73.2516 73.4843 73.7234 73.9388 73.9660 74.2397 74.6093 74.7227 74.7786 74.8243 75.2507 75.3838 75.4484 75.5864 75.7728 75.9983 76.2483 76.4579 76.6885 76.6967 76.8927 77.1408 77.5148 77.6047 77.8194 77.9186 78.0998 78.3130 78.5541 78.6611 78.7365 78.9812 79.1482 79.1737 79.2525 79.4012 79.5423 79.7112 79.8460 79.9487 80.2600 80.3495 80.4609 80.6194 80.8753 80.9153 80.9665 81.2386 81.2946 81.4147 81.4462 81.6690 81.6820 81.8804 81.9326 82.1862 82.3562 82.5174 82.7115 82.9030 83.0815 83.2808 83.3662 83.5634 83.6847 83.8363 84.0693 84.1665 84.3335 84.3801 84.5545 84.7453 84.8734 84.9898 85.0438 85.1416 85.3709 85.5494 85.6886 85.8392 85.8770 86.1011 86.2420 86.4305 86.5183 86.6314 86.7386 86.8333 86.9299 87.0746 87.1746 87.4107 87.5041 87.7469 87.9388 88.0805 88.2437 88.4997 88.5430 88.7322 88.7548 88.9586 89.1560 89.3458 89.4694 89.6710 89.8795 89.9817 90.2682 90.3895 90.4759 90.6300 90.7991 90.8844 90.9657 91.2287 91.4002 91.4633 91.5566 91.7458 91.8987 92.0463 92.0864 92.2558 92.3963 92.4672 92.8090 92.9518 93.0133 93.1257 93.2607 93.3471 93.5149 93.5673 93.8401 93.9107 94.2033 94.2850 94.4171 94.6560 94.8095 94.9315 95.1800 95.2582 95.3605 95.5263 95.6683 95.8173 95.9251 96.1240 96.4817 96.6305 96.7503 96.8743 96.9600 97.0878 97.1363 97.2570 97.3513 97.5678 97.6658 97.8633 98.0329 98.2020 98.2942 98.3900 98.5238 98.7088 98.8749 98.9828 99.1991 99.3637 99.4829 99.5332 99.7356 99.8475 100.0150 100.2710 100.4246 100.6158 100.8088 100.9166 100.9508 100.9890 101.3859 101.5168 101.5396 101.7257 101.9785 102.0366 102.2499 102.4556 102.7010 102.7935 102.9366 103.1925 103.3377 103.5844 103.6265 103.8210 103.9749 104.0770 104.3159 104.3564 104.9602 105.0801 105.1402 105.3273 105.5128 105.5883 105.8553 105.9574 106.1468 106.3624 106.4488 106.6034 106.9353 106.9723 107.0862 107.2989 107.4147 107.6856 107.8382 108.1504 108.2459 108.3432 108.4775 108.8286 108.9615 109.0508 109.1768 109.3127 109.3687 109.6765 109.7740 109.7996 109.9694 110.0652 110.2888 110.3792 110.6004 110.6799 110.8313 110.9662 111.2829 111.3715 111.4154 111.6151 111.8977 111.9104 111.9806 112.0722 112.1290 112.4569 112.7266 112.8283 112.9032 113.0224 113.1546 113.4059 113.4491 113.6597 113.8839 114.1328 114.2962 114.4055 114.4571 114.7874 114.8933 114.9888 115.1160 115.2181 115.4499 115.5327 115.6178 115.8505 116.0136 116.0774 116.1894 116.4098 116.5664 116.6320 116.6914 116.7813 116.9726 117.2004 117.2156 117.3555 117.5567 117.7009 117.8560 117.9128 118.1451 118.2044 118.3377 118.5726 118.6847 119.0314 119.3311 119.6087 119.6719 119.7820 119.9554 120.0408 120.2547 120.4956 120.6703 120.8300 121.2306 121.4877 121.7669 121.9299 122.0442 122.2449 122.3104 122.6914 122.7267 122.9981 123.3783 123.4840 123.5792 123.8105 124.1598 124.2439 124.9116 124.9333 125.1287 125.3405 125.4060 125.6730 126.1436 126.4532 126.5912 126.8070 126.8862 127.5292 127.6767 127.9562 128.1126 128.4367 128.8351 128.8848 129.0219 129.3978 129.5797 129.7012 129.8174 130.0266 130.0827 130.2787 130.4922 130.5551 130.8003 130.9498 131.2033 131.3539 131.7223 131.9751 132.0451 132.1767 133.1168 133.2195 133.3315 133.5794 133.6227 133.7471 134.0981 134.2564 134.6783 134.7421 134.8004 135.0500 135.6159 136.0868 136.5845 136.8470 137.0907 137.5625 137.6916 138.0904 138.4323 138.5269 138.6871 139.0668 139.4452 139.5208 139.9556 140.5105 140.6254 140.6604 141.0078 141.0561 141.3255 141.4325 141.7459 141.9311 142.4509 142.6682 142.7835 142.8697 143.3659 143.5982 143.7178 144.0077 144.1032 144.3099 144.4340 144.5872 144.7370 144.9019 145.2695 145.3730 145.5843 145.7747 145.9368 146.0993 146.4596 146.5423 146.8476 147.0012 147.2072 147.3360 147.6220 147.8350 148.0292 148.2828 148.3789 148.6542 148.8302 149.1447 149.3662 149.4605 149.5217 149.8389 149.9595 150.0371 150.1093 150.3234 150.5011 150.6358 150.7098 150.9759 151.1999 151.3222 151.5683 151.9882 152.1221 152.2871 152.5588 152.9403 153.2113 153.5160 153.7330 154.0031 154.4674 154.6837 155.3604 155.5964 155.8604 156.5061 156.5767 157.0526 157.2984 157.3598 157.6001 157.6361 157.8601 158.5009 158.6562 158.8782 158.9822 159.1909 159.3918 159.6017 160.0503 160.3566 160.7874 161.1706 161.3490 161.9059 163.0708 164.8523 165.8911 168.4889 172.3493 172.4149 173.4986 174.7246 175.9250 177.2747 178.4996 178.9518 180.0380 182.7201 182.8292 185.6192 186.4111 187.1929 189.0168 189.4562 193.1107 194.4382 195.5889 196.4211 197.1182 199.1624 205.3558 208.1689 613.9442 620.8279 625.8147 627.7495 631.0516 633.4374 637.8464 639.1418 639.6198 640.9189 642.4478 643.3800 644.6208 645.2380 646.4152 647.8264 648.8714 650.4430 651.3773 1199.6998 1201.9351 1213.5961 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 -0.269320 -0.386943 -0.328195 0.122184 -0.011680 -0.119312 -0.271451 -0.259129 -0.243531 0.308713 -0.003177 0.217745 -0.216645 -0.212051 -0.136773 -0.060557 -0.031318 0.218590 -0.243939 -0.128717 -0.150822 -0.193434 0.107302 0.088184 0.092184 0.090942 0.086295 0.086765 0.100928 0.085189 0.093976 0.099915 0.093110 0.094263 0.061615 0.085145 0.088048 0.079892 0.089684 0.086298 0.090564 0.094922 0.119184 0.097427 0.093175 0.104293 0.100129 0.090335 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 8.2693 8.3869 8.3282 5.8778 6.0117 6.1193 6.2715 6.2591 6.2435 5.6913 6.0032 5.7823 6.2166 6.2121 6.1368 6.0606 6.0313 5.7814 6.2439 6.1287 6.1508 6.1934 0.8927 0.9118 0.9078 0.9091 0.9137 0.9132 0.8991 0.9148 0.9060 0.9001 0.9069 0.9057 0.9384 0.9149 0.9120 0.9201 0.9103 0.9137 0.9094 0.9051 0.8808 0.9026 0.9068 0.8957 0.8999 0.9097 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 -0.2693 -0.3869 -0.3282 0.1222 -0.0117 -0.1193 -0.2715 -0.2591 -0.2435 0.3087 -0.0032 0.2177 -0.2166 -0.2121 -0.1368 -0.0606 -0.0313 0.2186 -0.2439 -0.1287 -0.1508 -0.1934 0.1073 0.0882 0.0922 0.0909 0.0863 0.0868 0.1009 0.0852 0.0940 0.0999 0.0931 0.0943 0.0616 0.0851 0.0880 0.0799 0.0897 0.0863 0.0906 0.0949 0.1192 0.0974 0.0932 0.1043 0.1001 0.0903 2.1163 2.1088 2.1703 3.7387 3.8048 3.8205 3.9092 3.9057 3.9034 4.2334 3.7408 3.7811 3.9368 3.9437 3.8799 3.7230 3.4110 4.1318 3.9390 3.8885 3.8421 3.9840 1.0262 1.0330 1.0064 1.0016 1.0050 1.0018 1.0199 1.0026 1.0101 1.0303 1.0036 0.9983 1.0180 0.9989 0.9984 1.0097 1.0318 1.0290 1.0078 1.0057 1.0047 1.0027 1.0281 1.0082 1.0072 1.0203 2.1163 2.1088 2.1703 3.7387 3.8048 3.8205 3.9092 3.9057 3.9034 4.2334 3.7408 3.7811 3.9368 3.9437 3.8799 3.7230 3.4110 4.1318 3.9390 3.8885 3.8421 3.9840 1.0262 1.0330 1.0064 1.0016 1.0050 1.0018 1.0199 1.0026 1.0101 1.0303 1.0036 0.9983 1.0180 0.9989 0.9984 1.0097 1.0318 1.0290 1.0078 1.0057 1.0047 1.0027 1.0281 1.0082 1.0072 1.0203 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.1557 0.8192 1.9410 2.1201 0.9607 0.8561 0.9254 0.9598 0.9020 0.9570 1.0060 1.0223 1.0204 0.9914 0.9972 0.9921 0.9939 0.9836 0.9906 1.8640 0.9977 0.9625 0.9655 0.9228 0.9785 0.9902 0.9855 0.9860 0.9973 0.9828 0.9851 0.9963 0.9914 0.9833 0.9923 1.6538 0.9471 0.9843 0.8984 1.0064 0.9759 0.9823 0.9168 1.0301 1.0037 1.9340 0.9783 0.9943 0.9955 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 -0.023340261 -965.428207446580 19.42091 -18.00643 1.41449 1.73437 -1.60106 0.13332 -5.61612 5.16568 -0.45044 1.49045 3.78842