Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 S O O O N N N N 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 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 328.26119999999975 AuxInfo=1/0/N:23,24,21,16,17,18,19,13,14,22,12,10,11,9,15,20,8,7,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(12,13)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1,23.1/rA:46nSO1O1O1NNN2N2C3C3C3C3C3C3C3CCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;;s1;s9;s9;;s10s12;s11s12;s1s7s8;s10;s11;s5;s5;s4s5s6;s12;s6s8;s18;s19;s13;s14;s18;s18;s19;s19;s16;s16;s16;s17;s17;s17;s21;s21;s21;s22;s23;s23;s23;s24;s24;s24;/rC:1.4299,2.0407,.5008;2.0873,2.416,1.7345;1.3264,3.0128,-.5693;-3.8939,-.4965,1.5896;-2.9443,-1.2636,-.3218;-2.0365,.5645,.8897;-.7966,.5112,.3936;-1.032,2.3126,1.7095;2.0821,.4885,-.101;2.2011,.2446,-1.4779;2.4324,-.4886,.8494;3.1153,-1.9556,-.9652;2.7311,-.9817,-1.8705;2.9429,-1.6927,.3859;-.2421,1.5712,.9081;1.7825,1.1775,-2.5826;2.2807,-.3418,2.3397;-3.9056,-2.3617,-.369;-2.1552,-1.0669,-1.5357;-3.0387,-.4472,.7381;3.7042,-3.2557,-1.4229;-2.1528,1.65,1.6911;-5.2491,-1.9594,-.9553;-.9299,-1.9601,-1.611;2.8356,-1.1798,-2.9309;3.2124,-2.4523,1.1106;-3.4536,-3.1545,-.967;-4.0375,-2.7637,.6342;-2.8228,-1.2777,-2.3754;-1.8695,-.0239,-1.6371;.7419,1.4832,-2.4955;2.3793,2.0857,-2.6096;1.9008,.6712,-3.5393;1.2909,.0011,2.6377;2.4427,-1.3081,2.8139;2.9987,.3619,2.7536;4.7858,-3.2625,-1.2773;3.2984,-4.0977,-.8622;3.5158,-3.4345,-2.4804;-3.0568,1.8979,2.2226;-5.7413,-1.2154,-.3323;-5.1453,-1.5529,-1.9623;-5.9033,-2.8289,-1.0196;-.4293,-1.8212,-2.5693;-.2185,-1.7178,-.8249;-1.1951,-3.0152,-1.5309; 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 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 186 Dim 1063 ENuc 2424.9896213446 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 3.514e-06 Time for diagonalization 4.730 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 2.424 sec Total time needed 7.365 sec 16 8 8 8 7 7 7 7 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 1 328.26119999999975 AuxInfo=1/0/N:23,24,21,16,17,18,19,13,14,22,12,10,11,9,15,20,8,7,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(12,13)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1,23.1/rA:46nSO1O1O1NNN2N2C3C3C3C3C3C3C3CCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;;s1;s9;s9;;s10s12;s11s12;s1s7s8;s10;s11;s5;s5;s4s5s6;s12;s6s8;s18;s19;s13;s14;s18;s18;s19;s19;s16;s16;s16;s17;s17;s17;s21;s21;s21;s22;s23;s23;s23;s24;s24;s24;/rC:1.4299,2.0407,.5008;2.0873,2.416,1.7345;1.3264,3.0128,-.5693;-3.8939,-.4965,1.5896;-2.9443,-1.2636,-.3218;-2.0365,.5645,.8897;-.7966,.5112,.3936;-1.032,2.3126,1.7095;2.0821,.4885,-.101;2.2011,.2446,-1.4779;2.4324,-.4886,.8494;3.1153,-1.9556,-.9652;2.7311,-.9817,-1.8705;2.9429,-1.6927,.3859;-.2421,1.5712,.9081;1.7825,1.1775,-2.5826;2.2807,-.3418,2.3397;-3.9056,-2.3617,-.369;-2.1552,-1.0669,-1.5357;-3.0387,-.4472,.7381;3.7042,-3.2557,-1.4229;-2.1528,1.65,1.6911;-5.2491,-1.9594,-.9553;-.9299,-1.9601,-1.611;2.8356,-1.1798,-2.9309;3.2124,-2.4523,1.1106;-3.4536,-3.1545,-.967;-4.0375,-2.7637,.6342;-2.8228,-1.2777,-2.3754;-1.8695,-.0239,-1.6371;.7419,1.4832,-2.4955;2.3793,2.0857,-2.6096;1.9008,.6712,-3.5393;1.2909,.0011,2.6377;2.4427,-1.3081,2.8139;2.9987,.3619,2.7536;4.7858,-3.2625,-1.2773;3.2984,-4.0977,-.8622;3.5158,-3.4345,-2.4804;-3.0568,1.8979,2.2226;-5.7413,-1.2154,-.3323;-5.1453,-1.5529,-1.9623;-5.9033,-2.8289,-1.0196;-.4293,-1.8212,-2.5693;-.2185,-1.7178,-.8249;-1.1951,-3.0152,-1.5309; 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 4 328.26119999999975 AuxInfo=1/0/N:23,24,21,16,17,18,19,13,14,22,12,10,11,9,15,20,8,7,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(12,13)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1,23.1/rA:46nSO1O1O1NNN2N2C3C3C3C3C3C3C3CCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;;s1;s9;s9;;s10s12;s11s12;s1s7s8;s10;s11;s5;s5;s4s5s6;s12;s6s8;s18;s19;s13;s14;s18;s18;s19;s19;s16;s16;s16;s17;s17;s17;s21;s21;s21;s22;s23;s23;s23;s24;s24;s24;/rC:1.4299,2.0407,.5008;2.0873,2.416,1.7345;1.3264,3.0128,-.5693;-3.8939,-.4965,1.5896;-2.9443,-1.2636,-.3218;-2.0365,.5645,.8897;-.7966,.5112,.3936;-1.032,2.3126,1.7095;2.0821,.4885,-.101;2.2011,.2446,-1.4779;2.4324,-.4886,.8494;3.1153,-1.9556,-.9652;2.7311,-.9817,-1.8705;2.9429,-1.6927,.3859;-.2421,1.5712,.9081;1.7825,1.1775,-2.5826;2.2807,-.3418,2.3397;-3.9056,-2.3617,-.369;-2.1552,-1.0669,-1.5357;-3.0387,-.4472,.7381;3.7042,-3.2557,-1.4229;-2.1528,1.65,1.6911;-5.2491,-1.9594,-.9553;-.9299,-1.9601,-1.611;2.8356,-1.1798,-2.9309;3.2124,-2.4523,1.1106;-3.4536,-3.1545,-.967;-4.0375,-2.7637,.6342;-2.8228,-1.2777,-2.3754;-1.8695,-.0239,-1.6371;.7419,1.4832,-2.4955;2.3793,2.0857,-2.6096;1.9008,.6712,-3.5393;1.2909,.0011,2.6377;2.4427,-1.3081,2.8139;2.9987,.3619,2.7536;4.7858,-3.2625,-1.2773;3.2984,-4.0977,-.8622;3.5158,-3.4345,-2.4804;-3.0568,1.8979,2.2226;-5.7413,-1.2154,-.3323;-5.1453,-1.5529,-1.9623;-5.9033,-2.8289,-1.0196;-.4293,-1.8212,-2.5693;-.2185,-1.7178,-.8249;-1.1951,-3.0152,-1.5309; -1465.91703629 2424.98962134 -3890.90665764 -6823.17422753 2932.26756989 -2926.44975239 1460.53271610 2.00368655 92.999943655139 92.999943655139 185.999887310278 -121.655668300773 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 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2425.6573 -523.0988 -523.0604 -523.0164 -395.6821 -394.0626 -394.0430 -392.9940 -284.0815 -282.2368 -282.0492 -281.1712 -281.0673 -280.7350 -280.7215 -280.7024 -280.4791 -279.8955 -279.8809 -279.8778 -279.7579 -279.6632 -279.5644 -279.5543 -223.3755 -167.7075 -167.6598 -167.6385 -34.1367 -33.2884 -32.5071 -30.3721 -29.6912 -28.6159 -27.4295 -26.9343 -25.1647 -24.9880 -24.6805 -24.2168 -23.2390 -22.5494 -22.2374 -21.8506 -21.6106 -21.0573 -20.5457 -19.8085 -19.2426 -19.1590 -18.6899 -17.8870 -17.5740 -17.0888 -16.6561 -16.5298 -16.2851 -15.7954 -15.5535 -15.4401 -15.2677 -15.1170 -14.9365 -14.8315 -14.7291 -14.6110 -14.2476 -14.1067 -14.0247 -13.8279 -13.7270 -13.6690 -13.5991 -13.4092 -13.1428 -12.8624 -12.7412 -12.6342 -12.5360 -12.4981 -12.2045 -12.1991 -11.8937 -11.6618 -11.3335 -11.1287 -11.0494 -10.9084 -10.5456 -10.2949 -9.8438 -9.4660 -9.2786 0.5715 0.7903 1.4261 2.2542 2.6309 2.9766 3.1360 3.2215 3.5578 3.6740 3.8583 3.9572 4.0895 4.2112 4.3198 4.4606 4.6027 4.7144 4.9493 5.0270 5.0551 5.1518 5.2160 5.2649 5.4377 5.5279 5.5418 5.6223 5.7495 5.7918 5.8806 6.0635 6.2059 6.3317 6.4464 6.6394 6.7224 6.9252 7.0749 7.1451 7.2572 7.4061 7.5916 7.6932 7.8447 7.9243 7.9920 8.1248 8.2384 8.2828 8.4894 8.7058 8.7906 8.8347 9.0978 9.2235 9.2903 9.3426 9.5027 9.6554 9.8413 10.0858 10.1487 10.2493 10.2960 10.5138 10.6506 10.7690 10.8767 10.9415 11.2248 11.2462 11.3595 11.5596 11.6975 11.7453 11.8793 11.9851 12.0757 12.2649 12.3168 12.4715 12.5529 12.8511 12.9075 12.9611 13.0022 13.0695 13.2767 13.3530 13.4389 13.5393 13.6033 13.6603 13.7351 13.8392 13.9216 13.9948 14.0304 14.1832 14.2737 14.4387 14.4854 14.6036 14.7232 14.7810 14.8924 14.9561 15.1436 15.2247 15.3065 15.4628 15.5983 15.6187 15.7449 15.8410 15.9019 16.0035 16.1967 16.2689 16.3442 16.4730 16.5320 16.6485 16.7598 16.9104 17.0192 17.0741 17.3837 17.5974 17.6286 17.7493 17.8266 17.9087 18.1498 18.2676 18.4069 18.6761 18.7461 18.8136 18.9131 19.0520 19.2153 19.3231 19.4089 19.6297 19.9208 19.9984 20.0369 20.1676 20.3526 20.6253 20.6815 20.9177 20.9742 21.1343 21.2218 21.4358 21.5624 21.7703 21.9190 22.1953 22.2905 22.3561 22.4675 22.6412 22.8653 22.9414 23.0226 23.2670 23.4254 23.6001 23.9192 23.9975 24.1490 24.2045 24.2873 24.4782 24.7189 24.8818 24.9509 24.9760 25.1675 25.6297 25.7310 25.8036 25.9263 25.9854 26.1336 26.3539 26.3773 26.7850 26.8626 27.0584 27.1000 27.3698 27.4380 27.6763 27.9432 28.0103 28.1666 28.2069 28.3485 28.4631 28.6377 28.7879 28.9554 29.1350 29.2904 29.3394 29.6093 29.6588 29.7433 29.8556 30.0061 30.2003 30.2425 30.4039 30.7511 30.8666 30.9886 31.2140 31.3670 31.5322 31.5909 31.6980 31.7674 31.9091 31.9847 32.2090 32.3795 32.6247 32.7536 32.8195 32.9738 33.1287 33.2426 33.5166 33.5934 33.7818 33.8954 33.9959 34.3036 34.3933 34.5217 34.6401 34.7885 34.8513 34.9835 35.1653 35.5522 35.6080 35.7200 35.8609 36.1852 36.2699 36.4150 36.6481 36.7560 37.0149 37.0427 37.2641 37.5150 37.6315 37.8820 37.9677 38.1606 38.4981 38.5586 38.6233 38.6638 38.7546 39.0922 39.1841 39.5322 39.6265 39.7954 39.9871 40.0650 40.2558 40.4036 40.4587 40.7398 40.8195 41.0205 41.1043 41.2858 41.3523 41.4433 41.5461 41.8168 41.9057 41.9262 42.3066 42.3600 42.4665 42.6279 42.6981 42.7773 42.8772 42.9013 43.0216 43.1064 43.2285 43.3591 43.5104 43.6664 43.7808 43.9992 44.1318 44.1998 44.3478 44.4326 44.6018 44.7610 44.8487 44.9409 45.0120 45.2460 45.4208 45.5520 45.6208 45.7300 45.7734 45.8837 46.1548 46.4258 46.4842 46.6000 46.6635 46.8518 47.1422 47.3637 47.4631 47.7030 47.8177 48.0059 48.1476 48.3750 48.5951 48.6111 48.7695 48.9546 49.2141 49.3400 49.5533 49.9244 50.1082 50.3521 50.4420 50.8463 51.0115 51.2916 51.5510 51.9783 52.1134 52.2439 52.5119 52.8723 53.2443 53.3712 53.5104 54.0016 54.0629 54.1542 54.3689 54.8447 55.1322 55.3598 55.8043 56.0374 56.2989 56.5394 56.8027 56.9052 57.1043 57.1974 57.5915 57.6648 57.7026 58.0693 58.2823 58.4322 58.7892 58.8790 58.9430 59.2186 59.3500 59.6221 59.9983 60.3436 60.8377 61.0572 61.0605 61.3883 61.8129 62.0209 62.6167 62.8840 62.9801 63.4071 63.5000 63.9111 64.1915 64.2806 64.3072 64.5370 64.7016 65.0033 65.3352 65.4654 65.5671 65.9187 65.9307 66.2999 66.6133 67.1415 67.2446 67.5245 67.9591 68.1226 68.1841 68.7112 69.0736 69.3179 69.6690 69.9107 70.2324 70.4308 70.6262 70.8240 70.8646 71.1841 71.3163 71.5098 71.6325 71.6798 71.8626 72.1493 72.3109 72.4737 72.9592 73.1880 73.4097 73.7172 73.8122 73.9796 74.2273 74.4478 74.5641 75.0789 75.2233 75.6188 75.8055 75.9695 76.3549 76.5060 76.6309 76.8384 77.0172 77.2148 77.3430 77.5963 77.8234 77.8984 78.1252 78.3167 78.4272 78.7094 78.7547 78.9113 79.1064 79.1910 79.4611 79.6418 79.8662 80.0006 80.0491 80.3626 80.4544 80.4681 80.6596 80.8810 81.1343 81.1867 81.2532 81.3382 81.4945 81.6828 81.8214 81.8779 82.0754 82.3059 82.4558 82.5464 82.6283 82.8466 83.0510 83.2467 83.4483 83.5281 83.6811 83.8080 84.0275 84.0615 84.2080 84.3121 84.3562 84.5635 84.8598 84.9700 85.1453 85.2714 85.4715 85.5772 85.6109 85.7440 85.8047 85.9823 86.1828 86.4928 86.5489 86.6754 86.7554 86.9342 87.2416 87.2638 87.3417 87.4982 87.5729 87.7088 87.8185 88.1085 88.1724 88.3103 88.3573 88.5018 88.6038 88.8212 88.8939 89.0170 89.0365 89.0813 89.3434 89.4080 89.5472 89.8351 89.8560 89.9820 90.1324 90.3275 90.3742 90.6814 90.8637 90.9685 91.1716 91.3074 91.4949 91.7628 92.0317 92.1657 92.3584 92.4467 92.7683 92.8995 93.0138 93.1360 93.2531 93.3665 93.6028 93.7507 93.8442 93.9765 94.2201 94.2665 94.4458 94.4804 94.8136 95.0327 95.0616 95.4613 95.5988 95.6652 95.9678 96.1439 96.2680 96.4044 96.7138 96.8398 96.9249 97.0558 97.1403 97.5221 97.6095 97.7361 97.8445 98.0629 98.1950 98.2538 98.4524 98.5673 98.7745 98.9828 99.0829 99.2460 99.3302 99.4866 99.6869 99.9057 100.1147 100.2548 100.4115 100.6004 100.6782 100.7330 100.7738 101.0942 101.1406 101.3154 101.5254 101.7264 101.8258 101.9370 102.1633 102.3390 102.5005 102.6153 102.8101 102.8426 103.2593 103.3747 103.5988 103.7402 104.0018 104.1118 104.4140 104.5124 104.7112 104.9650 105.1755 105.3069 105.4622 105.6907 105.9660 106.2347 106.5403 106.8530 107.0328 107.2641 107.4089 107.5491 107.9415 108.0870 108.1034 108.3779 108.5573 108.6863 108.7664 108.9479 109.1231 109.1868 109.4536 109.6148 109.7598 109.8120 109.9850 110.0136 110.2216 110.4021 110.4875 110.8160 110.8899 111.2711 111.2817 111.4912 111.6165 111.9294 111.9920 112.2246 112.3798 112.5806 112.6681 112.7900 112.8883 113.0325 113.2069 113.3454 113.4099 113.6096 113.6915 114.0175 114.1285 114.2592 114.2868 114.4172 114.5377 114.6198 114.9431 115.0137 115.0872 115.4096 115.6897 115.7363 116.0206 116.1699 116.3934 116.5383 116.6933 116.8959 117.0304 117.1786 117.2428 117.4758 117.6702 117.9704 117.9838 118.2615 118.3749 118.6765 118.7772 119.1456 119.3220 119.4111 119.7386 120.0518 120.3335 120.3784 120.4716 120.6177 120.7013 121.0140 121.1203 121.2353 121.6698 121.9496 122.3201 122.3771 123.0415 123.3833 123.6072 123.6438 123.8560 123.8989 124.3289 124.4978 124.6991 124.8370 125.4902 125.6066 125.9929 126.1682 126.2742 126.5161 126.6479 127.3112 127.4571 127.8907 128.4517 128.7029 128.7219 128.8276 129.3478 129.5957 130.0925 130.2043 130.3302 130.6262 130.7156 131.0512 131.6063 132.1149 132.3116 132.4783 132.5598 132.8248 133.0569 133.1531 133.3432 133.8453 133.8951 134.0329 134.4537 134.7541 134.8958 134.9067 135.0510 135.1612 136.0313 136.1110 136.3500 136.5170 137.0257 137.0290 137.3214 137.8010 137.9207 138.1300 138.3714 138.5038 138.9913 139.1268 139.5785 139.7026 140.1246 140.2328 140.2866 140.5583 140.9453 141.2060 141.5512 141.9112 142.1214 142.2388 142.3488 142.4749 142.7873 142.9594 143.0778 143.2489 143.4725 143.5898 143.6877 143.8133 143.8467 144.0571 144.1156 144.2817 144.3312 144.7131 145.0315 145.2296 145.4226 145.4758 145.7328 145.8979 146.0941 146.2934 146.6009 146.8043 146.9564 147.0945 147.2972 147.4152 147.5596 147.6160 147.8237 148.0407 148.1788 148.3369 148.5247 148.6078 148.7508 149.1675 149.2140 149.3179 149.6353 149.7359 149.8202 150.0856 150.1693 150.2923 150.3689 150.6303 150.7955 150.9458 151.1415 151.2610 151.5190 151.7431 152.0861 152.1550 152.6274 152.7937 152.8021 153.2344 153.2724 153.5229 154.0178 154.1349 154.5892 154.7611 154.9414 155.2730 155.6275 155.6685 156.0599 156.2784 156.3808 156.4522 156.6763 156.8363 157.0060 157.4939 157.6258 157.8974 157.9272 158.3594 158.5030 158.6280 158.7573 158.8116 159.4803 159.6994 160.0942 160.3082 160.8849 161.2858 162.1501 162.5869 162.9024 163.6356 164.7872 164.9373 166.4202 169.9718 171.8847 172.3511 172.6941 173.6648 175.9480 176.9445 177.1320 177.4425 178.6596 179.9481 180.8115 183.6842 185.5853 186.3833 187.7189 188.1748 188.7484 190.9398 191.7887 191.9020 192.8145 195.1560 196.6303 197.5399 199.6454 202.8109 213.5441 214.5096 261.9979 267.3150 276.5393 614.2056 617.9841 631.7228 632.4222 634.0735 637.4991 638.6470 640.3306 641.0487 645.6274 645.9764 646.2301 647.0595 647.5165 648.0583 649.6089 656.4189 881.9649 884.9914 898.6613 903.6415 1196.1077 1199.1002 1201.2071 -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 S O O O N N N N 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 0.851830 -0.453446 -0.466694 -0.404564 -0.142835 0.073591 -0.295060 -0.286003 -0.250750 0.142696 0.143171 0.084414 -0.240053 -0.195411 0.077403 -0.202626 -0.223003 -0.043108 -0.058431 0.369535 -0.211983 0.086325 -0.242397 -0.235860 0.087134 0.091548 0.087861 0.096628 0.099588 0.101338 0.094889 0.121549 0.073287 0.110689 0.076052 0.124420 0.107446 0.092623 0.082804 0.164770 0.100829 0.068982 0.089603 0.081231 0.087391 0.082598 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 S O O O N N N N 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 15.1482 8.4534 8.4667 8.4046 7.1428 6.9264 7.2951 7.2860 6.2507 5.8573 5.8568 5.9156 6.2401 6.1954 5.9226 6.2026 6.2230 6.0431 6.0584 5.6305 6.2120 5.9137 6.2424 6.2359 0.9129 0.9085 0.9121 0.9034 0.9004 0.8987 0.9051 0.8785 0.9267 0.8893 0.9239 0.8756 0.8926 0.9074 0.9172 0.8352 0.8992 0.9310 0.9104 0.9188 0.9126 0.9174 16.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 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 0.8518 -0.4534 -0.4667 -0.4046 -0.1428 0.0736 -0.2951 -0.2860 -0.2507 0.1427 0.1432 0.0844 -0.2401 -0.1954 0.0774 -0.2026 -0.2230 -0.0431 -0.0584 0.3695 -0.2120 0.0863 -0.2424 -0.2359 0.0871 0.0915 0.0879 0.0966 0.0996 0.1013 0.0949 0.1215 0.0733 0.1107 0.0761 0.1244 0.1074 0.0926 0.0828 0.1648 0.1008 0.0690 0.0896 0.0812 0.0874 0.0826 5.6324 2.0362 2.0257 2.1032 3.1912 3.3631 2.8310 3.0967 3.7689 3.5946 3.6810 3.7175 3.9700 4.0090 4.0681 3.8927 3.9161 3.8960 3.8835 4.2641 3.9069 4.0479 3.9114 3.8884 1.0201 1.0167 0.9971 1.0126 0.9963 1.0127 1.0073 1.0068 1.0021 0.9947 1.0029 1.0013 0.9939 1.0009 1.0075 1.0034 1.0126 1.0076 1.0088 1.0094 1.0142 1.0130 5.6324 2.0362 2.0257 2.1032 3.1912 3.3631 2.8310 3.0967 3.7689 3.5946 3.6810 3.7175 3.9700 4.0090 4.0681 3.8927 3.9161 3.8960 3.8835 4.2641 3.9069 4.0479 3.9114 3.8884 1.0201 1.0167 0.9971 1.0126 0.9963 1.0127 1.0073 1.0068 1.0021 0.9947 1.0029 1.0013 0.9939 1.0009 1.0075 1.0034 1.0126 1.0076 1.0088 1.0094 1.0142 1.0130 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.8499 1.8343 0.9184 0.8904 1.9021 0.8881 0.8799 1.3338 1.0245 0.9756 1.2669 1.5851 1.3691 1.6330 1.2577 1.2987 1.3730 0.9581 1.4315 0.9445 1.3932 1.4011 0.9401 0.9840 0.9678 0.9868 0.9759 0.9903 0.9793 0.9886 0.9781 0.9462 0.9946 0.9857 0.9353 0.9934 0.9967 0.9750 0.9929 0.9995 0.9528 0.9927 0.9889 0.9917 0.9886 0.9895 0.9924 0 1 0 2 0 8 0 14 3 19 4 17 4 18 4 19 5 6 5 19 5 21 6 14 7 14 7 21 8 9 8 10 9 12 9 15 10 13 10 16 11 12 11 13 11 20 12 24 13 25 15 30 15 31 15 32 16 33 16 34 16 35 17 22 17 26 17 27 18 23 18 28 18 29 20 36 20 37 20 38 21 39 22 40 22 41 22 42 23 43 23 44 23 45 -0.026551613 -1465.943587907838 -4.60611 3.93617 -0.66995 -27.31775 24.57334 -2.74442 -16.62726 15.07501 -1.55225 3.22337 8.19316