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:7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s22;s22;s22;/rC:.102,-.9069,.1196;.7852,-2.8668,.9444;-4.2566,-.5454,1.5709;2.5638,.1557,1.6969;2.7319,.2337,.207;2.3363,-1.0802,.8478;3.781,.1278,2.5909;1.4012,.8889,2.3226;4.0436,.3576,-.4546;1.0172,-1.7241,.6549;4.3512,1.1639,-1.4737;-1.2124,-1.4264,-.0763;5.7318,1.1689,-2.06;3.3996,2.1196,-2.1281;-2.0552,-1.4665,1.189;-1.9284,-.4744,-.9938;-3.107,-.0558,-.4905;-3.296,-.6578,.854;-1.3059,-.1332,-2.2994;-4.0513,.8307,-1.1482;-5.2016,1.2876,-.6463;-6.1177,2.1994,-1.3876;1.917,.7451,-.2906;3.1193,-1.8259,.9342;4.1563,1.1388,2.7587;3.5284,-.3005,3.5622;4.5991,-.4618,2.1797;1.055,.3767,3.223;1.7166,1.8911,2.618;.5535,1.0004,1.6508;4.8316,-.2865,-.0754;-1.1389,-2.4161,-.5392;5.7093,.8988,-3.1189;6.1811,2.1636,-2.0029;6.397,.4715,-1.5525;2.3964,2.1003,-1.7081;3.7689,3.1448,-2.0432;3.3161,1.9088,-3.1973;-1.5416,-.9973,2.0313;-2.3194,-2.4763,1.5014;-1.0072,-1.0389,-2.8316;-.3967,.4528,-2.1509;-1.9669,.4358,-2.9485;-3.7773,1.1509,-2.1495;-5.5103,.9948,.3486;-6.2668,3.1331,-.8407;-5.7409,2.4459,-2.3802;-7.1057,1.7488,-1.5031; 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 1797.6404566442 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 1.612e-05 Time for diagonalization 0.244 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.242 sec Total time needed 0.493 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:7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s22;s22;s22;/rC:.102,-.9069,.1196;.7852,-2.8668,.9444;-4.2566,-.5454,1.5709;2.5638,.1557,1.6969;2.7319,.2337,.207;2.3363,-1.0802,.8478;3.781,.1278,2.5909;1.4012,.8889,2.3226;4.0436,.3576,-.4546;1.0172,-1.7241,.6549;4.3512,1.1639,-1.4737;-1.2124,-1.4264,-.0763;5.7318,1.1689,-2.06;3.3996,2.1196,-2.1281;-2.0552,-1.4665,1.189;-1.9284,-.4744,-.9938;-3.107,-.0558,-.4905;-3.296,-.6578,.854;-1.3059,-.1332,-2.2994;-4.0513,.8307,-1.1482;-5.2016,1.2877,-.6463;-6.1177,2.1994,-1.3876;1.917,.7451,-.2906;3.1193,-1.8259,.9342;4.1563,1.1388,2.7587;3.5284,-.3005,3.5622;4.5991,-.4618,2.1797;1.055,.3767,3.223;1.7166,1.8911,2.618;.5535,1.0004,1.6508;4.8316,-.2865,-.0754;-1.1389,-2.4161,-.5392;5.7093,.8988,-3.1189;6.1811,2.1636,-2.0029;6.397,.4715,-1.5525;2.3964,2.1003,-1.7081;3.7689,3.1448,-2.0432;3.3161,1.9088,-3.1973;-1.5416,-.9973,2.0313;-2.3194,-2.4763,1.5014;-1.0072,-1.0389,-2.8316;-.3967,.4528,-2.1509;-1.9669,.4358,-2.9485;-3.7773,1.1509,-2.1495;-5.5103,.9948,.3486;-6.2668,3.1331,-.8407;-5.7409,2.4459,-2.3802;-7.1057,1.7488,-1.5031; 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:7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s22;s22;s22;/rC:.102,-.9069,.1196;.7852,-2.8668,.9444;-4.2566,-.5454,1.5709;2.5638,.1557,1.6969;2.7319,.2337,.207;2.3363,-1.0802,.8478;3.781,.1278,2.5909;1.4012,.8889,2.3226;4.0436,.3576,-.4546;1.0172,-1.7241,.6549;4.3512,1.1639,-1.4737;-1.2124,-1.4264,-.0763;5.7318,1.1689,-2.06;3.3996,2.1196,-2.1281;-2.0552,-1.4665,1.189;-1.9284,-.4744,-.9938;-3.107,-.0558,-.4905;-3.296,-.6578,.854;-1.3059,-.1332,-2.2994;-4.0513,.8307,-1.1482;-5.2016,1.2876,-.6463;-6.1177,2.1994,-1.3876;1.917,.7451,-.2906;3.1193,-1.8259,.9342;4.1563,1.1388,2.7587;3.5284,-.3005,3.5622;4.5991,-.4618,2.1797;1.055,.3767,3.223;1.7166,1.8911,2.618;.5535,1.0004,1.6508;4.8316,-.2865,-.0754;-1.1389,-2.4161,-.5392;5.7093,.8988,-3.1189;6.1811,2.1636,-2.0029;6.397,.4715,-1.5525;2.3964,2.1003,-1.7081;3.7689,3.1448,-2.0432;3.3161,1.9088,-3.1973;-1.5416,-.9973,2.0313;-2.3194,-2.4763,1.5014;-1.0072,-1.0389,-2.8316;-.3967,.4528,-2.1509;-1.9669,.4358,-2.9485;-3.7773,1.1509,-2.1495;-5.5103,.9948,.3486;-6.2668,3.1331,-.8407;-5.7409,2.4459,-2.3802;-7.1057,1.7488,-1.5031; -965.41227981 1797.64045664 -2763.05273645 -4881.17979303 2118.12705658 -1926.45893965 961.04665985 2.00454257 81.999925062688 81.999925062688 163.999850125376 -95.145036751344 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 -524.7537 -522.8936 -522.8885 -283.2559 -282.0583 -281.7225 -280.6523 -280.5580 -280.1843 -280.1579 -280.1404 -279.9822 -279.9740 -279.8598 -279.7961 -279.7181 -279.5979 -279.5900 -279.5562 -279.5183 -279.5103 -279.5093 -33.6763 -31.5888 -31.0568 -27.6419 -26.9975 -25.4515 -25.0905 -24.0799 -23.6258 -23.2902 -22.5490 -22.1779 -22.0965 -21.7319 -21.4670 -20.3516 -18.9260 -18.8490 -18.2826 -18.0990 -17.5413 -17.1301 -16.5410 -16.3052 -16.0767 -15.6483 -15.4710 -15.3548 -15.1011 -14.8259 -14.7505 -14.6430 -14.5570 -14.4632 -14.1484 -14.0204 -13.8642 -13.7969 -13.7035 -13.4827 -13.4283 -13.2613 -13.2062 -13.0859 -12.9066 -12.8680 -12.6763 -12.6058 -12.4074 -12.2161 -11.9691 -11.6993 -11.4301 -11.1843 -11.0463 -10.4479 -10.1702 -9.2507 -8.6511 -8.5577 0.5224 1.8957 2.0447 2.6289 2.7372 3.1742 3.2562 3.5372 3.6902 3.7661 4.0162 4.1654 4.3948 4.5033 4.6370 4.7024 4.8514 4.9024 5.0861 5.1885 5.2609 5.4035 5.5146 5.5723 5.6586 5.7368 5.7520 5.9009 6.0841 6.1172 6.2288 6.3235 6.3556 6.4533 6.5520 6.6051 6.7041 6.8547 7.0060 7.1064 7.2471 7.3674 7.5198 7.6821 7.7342 7.8167 7.9937 8.0851 8.3254 8.4530 8.5246 8.6058 8.7574 8.8056 8.9094 9.0167 9.2613 9.4769 9.5640 9.7994 9.8907 10.0136 10.1867 10.2399 10.5172 10.6077 10.6505 10.8036 10.9133 10.9227 11.1407 11.2412 11.3394 11.5151 11.5693 11.6962 11.9425 12.0993 12.1525 12.2482 12.4440 12.6058 12.6728 12.7513 12.8001 12.8568 12.9396 13.0941 13.1325 13.2038 13.4004 13.5311 13.6188 13.6774 13.7949 13.9822 14.0202 14.1308 14.2644 14.3230 14.4820 14.6397 14.6594 14.7070 14.8026 14.8611 14.8814 14.9250 14.9971 15.0724 15.2495 15.3184 15.3492 15.4828 15.5092 15.5673 15.6110 15.7861 15.8838 15.9534 16.0525 16.2480 16.3262 16.4174 16.6134 16.8036 16.8761 16.9662 17.0549 17.2287 17.3507 17.4467 17.5068 17.6667 17.8229 17.9482 18.0664 18.2363 18.3513 18.5019 18.6314 18.7738 18.9784 19.1900 19.2941 19.4388 19.5441 19.7718 20.0511 20.1437 20.3278 20.4027 20.5243 20.6334 20.9586 21.0553 21.1911 21.2963 21.3951 21.5583 21.7356 21.9648 22.2026 22.3502 22.5472 22.5766 22.6360 23.0659 23.4540 23.6295 23.7573 24.0267 24.0462 24.2740 24.4245 24.6005 24.6710 24.9807 25.0159 25.4705 25.6318 25.8656 26.0013 26.1509 26.2706 26.4150 26.6606 26.7250 26.7815 27.0676 27.1162 27.3373 27.4610 27.5355 27.6381 27.7365 27.9613 28.0174 28.2141 28.4034 28.4235 28.6083 28.6984 28.8412 29.0541 29.1042 29.1659 29.2866 29.3412 29.4073 29.6391 29.6986 29.7701 29.9320 30.1543 30.2211 30.3158 30.4062 30.5422 30.7203 30.8768 30.8911 30.9543 31.2619 31.3459 31.5018 31.6487 31.7723 31.9947 32.1076 32.1777 32.3089 32.4096 32.6183 32.8825 32.9293 33.0210 33.0645 33.2838 33.3965 33.5891 33.8605 33.9443 34.1194 34.1831 34.3316 34.5551 34.7768 34.9458 35.2327 35.3008 35.5385 35.6453 35.9154 36.0463 36.1151 36.2302 36.4881 36.5459 36.6572 36.8746 37.1748 37.2733 37.4109 37.5622 37.6190 37.8362 37.9748 38.3386 38.3922 38.4783 38.5825 38.7297 38.7821 38.9660 39.2476 39.3414 39.4100 39.6900 39.8146 39.9363 39.9680 40.3108 40.4307 40.5756 40.7919 40.9293 40.9922 41.1865 41.2448 41.3326 41.5491 41.6062 41.9391 41.9673 42.1536 42.1740 42.2676 42.2930 42.3971 42.4798 42.5819 42.6606 42.7529 42.9294 43.1054 43.1147 43.2270 43.3831 43.4332 43.4934 43.6460 43.7566 43.8257 43.9947 44.1869 44.3561 44.4663 44.6614 44.9311 45.0425 45.2148 45.3637 45.4695 45.7638 45.8059 46.0525 46.2066 46.2843 46.4514 46.5033 46.6323 46.7450 47.1008 47.3074 47.4771 47.5446 47.6841 48.0017 48.1638 48.4027 48.6070 48.7229 49.0860 49.1436 49.5501 49.7544 50.0089 50.1576 50.5902 50.7626 50.8767 51.2931 51.4517 51.5207 51.8008 52.0050 52.2701 52.5219 52.9740 53.3306 53.5176 53.5906 53.8918 54.0533 54.6538 54.8231 55.8452 55.9474 56.2091 56.5245 56.8658 57.0526 57.2633 57.4718 57.8535 58.0325 58.4805 58.6715 58.9226 59.0955 59.5568 59.6143 59.8548 59.9262 60.1399 60.2879 60.4447 60.7687 61.0561 61.6053 61.6731 61.8184 62.0341 62.4134 62.9405 63.2379 63.3924 63.8692 64.0176 64.5877 64.6897 65.0723 65.4447 65.9537 66.2642 66.4873 66.7595 67.2902 67.5611 67.7698 67.8866 68.7946 69.0377 69.1260 69.3423 69.6497 69.9052 70.2026 70.3135 70.4673 70.5236 70.7777 70.9883 71.1352 71.4705 71.7106 72.0177 72.1145 72.3436 72.4603 72.6514 72.7137 72.8505 73.1246 73.4581 73.7419 73.9702 74.1593 74.3362 74.5047 74.5759 74.7005 74.7257 74.9986 75.1835 75.3799 75.4802 75.8910 76.2232 76.3009 76.5453 76.7152 76.8621 77.1561 77.2151 77.5052 77.6195 77.8255 78.0173 78.2140 78.3855 78.5450 78.6462 78.8771 78.9582 79.0422 79.0903 79.2539 79.4392 79.5701 79.7066 79.8982 80.0723 80.2155 80.3574 80.3939 80.6162 80.7374 80.9386 80.9909 81.0898 81.1560 81.4011 81.4978 81.7326 81.9081 81.9516 82.1114 82.2000 82.3821 82.5789 82.6728 82.7481 82.9159 83.0431 83.1238 83.2548 83.4572 83.5456 83.6988 83.7231 84.0209 84.0959 84.2101 84.3533 84.6688 84.7215 84.7812 84.9346 84.9983 85.1339 85.2912 85.3987 85.7356 85.7630 86.0396 86.1622 86.2543 86.2894 86.4591 86.4973 86.6621 86.7070 86.7202 87.0835 87.2198 87.4142 87.4398 87.7240 87.8457 87.8969 88.1927 88.4008 88.4622 88.8522 88.8560 89.0626 89.2154 89.2464 89.3249 89.5856 89.7301 89.8364 90.0186 90.0358 90.3639 90.5057 90.6058 90.8440 90.9238 91.0830 91.2325 91.4230 91.7429 91.8297 91.9099 92.1159 92.3561 92.5350 92.7301 92.8155 93.0878 93.1627 93.1856 93.3348 93.3563 93.4890 93.6321 93.9581 94.1108 94.2189 94.3423 94.4204 94.4657 94.8227 94.9592 95.1114 95.3045 95.4108 95.4691 95.6500 95.8806 96.0228 96.1072 96.1485 96.3735 96.4728 96.5976 96.7874 96.9829 97.1939 97.4698 97.5765 97.6677 97.7682 97.9676 98.1101 98.2027 98.3120 98.4547 98.6022 98.8872 98.9682 99.1579 99.3073 99.3783 99.3875 99.7101 99.7965 99.9082 100.0393 100.2205 100.3711 100.3744 100.6366 100.7031 100.8010 101.2040 101.2614 101.2989 101.6789 101.7135 101.8951 101.9942 102.0582 102.2810 102.4628 102.4956 102.5890 102.8454 103.0665 103.3843 103.5733 103.9133 103.9910 104.1705 104.3551 104.4877 104.5456 105.0008 105.2129 105.5539 105.7554 105.9748 106.0621 106.2649 106.4291 106.6393 106.7030 106.9674 107.1533 107.3581 107.4121 107.4913 108.0606 108.2684 108.3527 108.5126 108.6574 108.7681 108.8752 108.9132 109.0360 109.2211 109.2902 109.3370 109.5966 109.7498 109.8532 109.8812 110.1720 110.3013 110.4438 110.5696 110.6586 110.8486 110.9081 111.1048 111.1361 111.4249 111.5863 111.6860 111.8929 111.9433 112.0221 112.1804 112.3286 112.5795 112.6363 112.7214 113.0230 113.0897 113.2759 113.4045 113.5208 113.6490 114.0791 114.2010 114.3975 114.4764 114.5677 114.6054 114.7625 114.8726 114.9831 115.2488 115.2890 115.3791 115.5085 115.6954 115.8387 115.9919 116.1079 116.4258 116.5124 116.6961 116.8311 116.9385 117.1331 117.1698 117.3287 117.5672 117.6275 117.8727 117.8906 118.0877 118.2892 118.5414 118.8444 119.0375 119.2562 119.5752 119.7985 119.9129 120.0662 120.3708 120.4270 120.5605 120.8015 120.9715 121.2519 121.5074 121.6192 121.9238 122.1282 122.1587 122.6265 122.8114 122.9711 123.0328 123.1690 123.3620 123.4386 123.9008 124.0218 124.3887 124.4676 124.6554 125.0526 125.1940 125.4470 125.7908 125.9381 126.1205 126.4048 126.8591 126.9571 127.4115 127.5450 127.7421 127.9265 128.2827 128.6012 128.9191 129.1257 129.3815 129.6238 129.8109 129.8509 129.9937 130.1324 130.3162 130.4181 130.5817 130.7594 130.8263 131.0291 131.4637 131.6364 131.8027 132.0158 132.3028 132.5884 132.8973 133.1736 133.3102 133.5715 133.7443 133.9002 134.1948 134.4389 134.6595 134.7887 135.1547 135.2266 135.3361 135.5479 136.5819 136.7754 137.4427 137.5648 137.8212 138.3355 138.4052 138.9114 139.1603 139.6487 139.8486 140.0626 140.2889 140.3991 140.6779 140.8447 141.2297 141.4978 141.6404 141.6488 142.3337 142.5914 142.6570 142.9660 143.2324 143.3861 143.4921 143.8251 143.9066 144.2094 144.4989 144.6456 144.8425 144.9535 145.0110 145.1017 145.4551 145.5939 145.7306 145.9312 146.1040 146.3444 146.4443 146.6786 147.1063 147.1783 147.2691 147.5390 147.9038 148.0099 148.2469 148.5364 148.6275 148.7711 148.9065 149.0672 149.3591 149.4165 149.6303 149.7447 149.8318 150.0647 150.1212 150.2552 150.7496 150.8005 151.0093 151.2844 151.3776 151.7564 151.8661 152.0858 152.3984 152.9411 153.1151 153.3735 153.5203 153.7863 154.2314 154.6950 154.8728 155.4971 155.8422 156.0441 156.3666 156.4057 157.0063 157.0606 157.2151 157.4693 157.5251 157.6499 157.7746 158.0924 158.3031 158.7206 159.0163 159.3764 159.4722 159.7363 160.1359 160.3760 161.0493 161.5614 162.1244 162.9577 164.3740 166.4323 167.7136 169.5849 171.1203 171.8364 172.8001 173.6427 176.1990 177.0827 177.7200 179.1987 179.2932 181.9488 184.2019 187.3807 187.6402 187.8027 188.4440 188.8630 193.5161 193.9374 196.5409 196.6809 197.0897 198.8374 206.6420 208.7205 615.1913 621.6668 625.9402 627.2496 630.5797 633.5993 637.9548 638.9554 640.6696 642.1623 643.0692 643.3844 644.8758 645.4383 646.4710 647.2338 649.8353 650.1575 651.5066 1199.2360 1199.5871 1213.5389 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 -0.285308 -0.354693 -0.341696 0.088751 0.096137 -0.087344 -0.253344 -0.271880 -0.199892 0.317869 -0.051762 0.186102 -0.203852 -0.239328 -0.138808 -0.061952 0.000982 0.241816 -0.240915 -0.206291 -0.043567 -0.207212 0.061795 0.076145 0.092323 0.094381 0.072376 0.096538 0.090701 0.082042 0.072461 0.097663 0.084679 0.083815 0.078009 0.075369 0.089684 0.086803 0.083469 0.101047 0.097664 0.098389 0.091706 0.074312 0.126035 0.088927 0.069563 0.090293 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 8.2853 8.3547 8.3417 5.9112 5.9039 6.0873 6.2533 6.2719 6.1999 5.6821 6.0518 5.8139 6.2039 6.2393 6.1388 6.0620 5.9990 5.7582 6.2409 6.2063 6.0436 6.2072 0.9382 0.9239 0.9077 0.9056 0.9276 0.9035 0.9093 0.9180 0.9275 0.9023 0.9153 0.9162 0.9220 0.9246 0.9103 0.9132 0.9165 0.8990 0.9023 0.9016 0.9083 0.9257 0.8740 0.9111 0.9304 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 -0.2853 -0.3547 -0.3417 0.0888 0.0961 -0.0873 -0.2533 -0.2719 -0.1999 0.3179 -0.0518 0.1861 -0.2039 -0.2393 -0.1388 -0.0620 0.0010 0.2418 -0.2409 -0.2063 -0.0436 -0.2072 0.0618 0.0761 0.0923 0.0944 0.0724 0.0965 0.0907 0.0820 0.0725 0.0977 0.0847 0.0838 0.0780 0.0754 0.0897 0.0868 0.0835 0.1010 0.0977 0.0984 0.0917 0.0743 0.1260 0.0889 0.0696 0.0903 2.0804 2.1524 2.1486 3.7161 3.7281 3.8636 3.9248 3.9099 3.9074 4.2760 3.8210 3.8148 3.9370 3.9489 3.9434 3.6988 3.5878 4.0581 3.9671 3.9679 3.8389 3.9579 1.0280 1.0350 1.0032 1.0033 1.0113 1.0000 1.0053 1.0179 1.0216 1.0187 0.9982 0.9980 1.0123 1.0137 1.0000 0.9986 1.0271 1.0275 1.0022 0.9999 1.0121 1.0269 1.0348 0.9975 1.0113 0.9975 2.0804 2.1524 2.1486 3.7161 3.7281 3.8636 3.9248 3.9099 3.9074 4.2760 3.8210 3.8148 3.9370 3.9489 3.9434 3.6988 3.5878 4.0581 3.9671 3.9679 3.8389 3.9579 1.0280 1.0350 1.0032 1.0033 1.0113 1.0000 1.0053 1.0179 1.0216 1.0187 0.9982 0.9980 1.0123 1.0137 1.0000 0.9986 1.0271 1.0275 1.0022 0.9999 1.0121 1.0269 1.0348 0.9975 1.0113 0.9975 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.1421 0.8534 1.9941 2.0659 0.8785 0.8957 0.9610 0.9370 0.8926 0.9928 1.0045 1.0424 1.0095 0.9951 0.9906 0.9868 0.9982 0.9911 0.9911 1.8796 0.9614 0.9642 0.9705 0.9623 0.9630 0.9721 0.9834 0.9838 0.9986 1.0017 0.9863 0.9857 0.9949 0.9822 0.9864 1.6323 0.9707 0.9701 1.0521 0.9796 0.9784 1.0028 1.8775 0.9813 0.9605 0.9624 0.9802 0.9999 0.9804 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 20 21 20 44 21 45 21 46 21 47 -0.022108991 -965.434388796568 15.42847 -14.45917 0.96930 16.15702 -15.09011 1.06691 -7.95750 6.84714 -1.11036 1.81954 4.62491