Orca 4.2.1 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 S O O O N N N N 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 1 2 2 2 3 3 3 3 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 5 5 292.2290999999998 AuxInfo=1/0/N:15,21,17,19,20,12,18,10,9,13,11,14,16,8,5,6,7,3,4,2,1/E:(4,5)(18,19)/CRV:10.3,11.3,12.3,13.3,15.2,16.2,18.1,19.1/rA:45nSOO1O1N2N2NNCCC3CC3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;s9;s9;s10;s5s11;s2s6s11;s12;s5s6s8;s13;s8;s7;s7;s18;s9;s9;s10;s10;s12;s12;s15;s15;s15;s17;s17;s17;s8;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-1.7658,-1.4566,.0457;-.5706,-.8281,-.9087;-1.4743,-1.1061,1.4078;-1.8278,-2.8164,-.4089;1.9125,2.1287,.2566;-.2688,1.279,-.0786;-3.1396,-.708,-.4244;.0872,3.3949,.7607;2.1721,-1.4567,-.9356;2.0351,-2.5519,.1308;1.6349,-.1174,-.5121;2.8814,-2.3378,1.3818;2.4291,.9789,-.1449;.2725,.1474,-.4594;4.3644,-2.6135,1.1698;.5845,2.2292,.2982;3.9255,.9178,-.1851;-1.3122,3.7322,.7954;-3.6007,-.955,-1.7803;-3.4396,.6167,.0898;-1.8759,4.1624,-.5522;3.22,-1.3555,-1.225;1.6518,-1.7871,-1.8369;2.3034,-3.51,-.3248;.9872,-2.6493,.4157;2.7315,-1.3219,1.7597;2.5126,-2.9974,2.1706;4.5307,-3.6572,.898;4.7922,-2.0034,.3725;4.9408,-2.4148,2.0738;4.2895,.6384,-1.1748;4.3109,.1792,.5183;4.3389,1.8883,.0756;.7732,4.1031,.9526;-1.869,2.8778,1.1807;-1.4355,4.5338,1.5251;-3.4492,-1.9939,-2.057;-3.1017,-.3111,-2.51;-4.6706,-.7533,-1.8142;-2.9896,1.4054,-.5156;-4.5231,.7349,.0871;-3.0891,.7187,1.1116;-1.764,3.3691,-1.2904;-1.3642,5.0479,-.9299;-2.9372,4.4003,-.4678; 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 Number of auxiliary basis functions 1295 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 998 ENuc 2097.2811781602 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 1.983e-05 Time for diagonalization 0.218 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.129 sec Total time needed 0.348 sec 16 8 8 8 7 7 7 7 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 1 292.2290999999998 AuxInfo=1/0/N:15,21,17,19,20,12,18,10,9,13,11,14,16,8,5,6,7,3,4,2,1/E:(4,5)(18,19)/CRV:10.3,11.3,12.3,13.3,15.2,16.2,18.1,19.1/rA:45nSOO1O1N2N2NNCCC3CC3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;s9;s9;s10;s5s11;s2s6s11;s12;s5s6s8;s13;s8;s7;s7;s18;s9;s9;s10;s10;s12;s12;s15;s15;s15;s17;s17;s17;s8;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-1.7658,-1.4566,.0457;-.5706,-.8281,-.9087;-1.4743,-1.1061,1.4078;-1.8278,-2.8164,-.4089;1.9125,2.1287,.2566;-.2688,1.279,-.0786;-3.1396,-.708,-.4244;.0872,3.3949,.7607;2.1721,-1.4567,-.9356;2.0351,-2.5519,.1308;1.6349,-.1174,-.5121;2.8814,-2.3378,1.3818;2.4291,.9789,-.1449;.2725,.1474,-.4594;4.3644,-2.6135,1.1698;.5845,2.2292,.2982;3.9255,.9178,-.1851;-1.3122,3.7322,.7954;-3.6007,-.955,-1.7803;-3.4396,.6167,.0898;-1.8759,4.1624,-.5522;3.22,-1.3555,-1.225;1.6518,-1.7871,-1.8369;2.3034,-3.51,-.3248;.9872,-2.6493,.4157;2.7315,-1.3219,1.7597;2.5126,-2.9974,2.1706;4.5307,-3.6572,.898;4.7922,-2.0034,.3725;4.9408,-2.4148,2.0738;4.2895,.6384,-1.1748;4.3109,.1792,.5183;4.3389,1.8883,.0756;.7732,4.1031,.9526;-1.869,2.8778,1.1807;-1.4355,4.5338,1.5251;-3.4492,-1.9939,-2.057;-3.1017,-.3111,-2.51;-4.6706,-.7533,-1.8142;-2.9896,1.4054,-.5156;-4.5231,.7349,.0871;-3.0891,.7187,1.1116;-1.764,3.3691,-1.2904;-1.3642,5.0479,-.9299;-2.9372,4.4003,-.4678; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 292.2290999999998 AuxInfo=1/0/N:15,21,17,19,20,12,18,10,9,13,11,14,16,8,5,6,7,3,4,2,1/E:(4,5)(18,19)/CRV:10.3,11.3,12.3,13.3,15.2,16.2,18.1,19.1/rA:45nSOO1O1N2N2NNCCC3CC3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;s9;s9;s10;s5s11;s2s6s11;s12;s5s6s8;s13;s8;s7;s7;s18;s9;s9;s10;s10;s12;s12;s15;s15;s15;s17;s17;s17;s8;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-1.7658,-1.4566,.0457;-.5706,-.8281,-.9087;-1.4743,-1.1061,1.4078;-1.8278,-2.8164,-.4089;1.9125,2.1287,.2566;-.2688,1.279,-.0786;-3.1396,-.708,-.4244;.0872,3.3949,.7607;2.1721,-1.4567,-.9356;2.0351,-2.5519,.1308;1.6349,-.1174,-.5121;2.8814,-2.3378,1.3818;2.4291,.9789,-.1449;.2725,.1474,-.4594;4.3644,-2.6135,1.1698;.5845,2.2292,.2982;3.9255,.9178,-.1851;-1.3122,3.7322,.7954;-3.6007,-.955,-1.7803;-3.4396,.6167,.0898;-1.8759,4.1624,-.5522;3.22,-1.3555,-1.225;1.6518,-1.7871,-1.8369;2.3034,-3.51,-.3248;.9872,-2.6493,.4157;2.7315,-1.3219,1.7597;2.5126,-2.9974,2.1706;4.5307,-3.6572,.898;4.7922,-2.0034,.3725;4.9408,-2.4148,2.0738;4.2895,.6384,-1.1748;4.3109,.1792,.5183;4.3389,1.8883,.0756;.7732,4.1031,.9526;-1.869,2.8778,1.1807;-1.4355,4.5338,1.5251;-3.4492,-1.9939,-2.057;-3.1017,-.3111,-2.51;-4.6706,-.7533,-1.8142;-2.9896,1.4054,-.5156;-4.5231,.7349,.0871;-3.0891,.7187,1.1116;-1.764,3.3691,-1.2904;-1.3642,5.0479,-.9299;-2.9372,4.4003,-.4678; -1352.83333466 2097.28117816 -3450.11451282 -6018.56080569 2568.44629287 -2700.57483598 1347.74150132 2.00377805 84.999886833198 84.999886833198 169.999773666396 -110.803468479590 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.7976 -524.9292 -523.5710 -523.4250 -393.8525 -392.9246 -392.2710 -392.0639 -282.5786 -282.4167 -281.1979 -280.7693 -280.7129 -280.6524 -279.7772 -279.6039 -279.5225 -279.4944 -279.2541 -279.2486 -279.1349 -224.3049 -168.7150 -168.6068 -168.5500 -34.7609 -32.2637 -30.9992 -30.6702 -29.2446 -28.4095 -27.4836 -25.5590 -24.5366 -23.7893 -23.2659 -23.1513 -22.9079 -22.3161 -21.2329 -20.9878 -20.2314 -19.7469 -18.9375 -18.3955 -18.1940 -17.5363 -17.2696 -16.8287 -16.3286 -16.0661 -15.8729 -15.7290 -15.3469 -15.2561 -14.9618 -14.8392 -14.6576 -14.4556 -14.2534 -14.1793 -13.8997 -13.7108 -13.6183 -13.4214 -13.3912 -13.1183 -12.9733 -12.9417 -12.8141 -12.7601 -12.5563 -12.2283 -12.2045 -11.7322 -11.6093 -11.3910 -11.3041 -11.1407 -10.9535 -10.5971 -10.5820 -9.8275 -9.5292 -8.1674 1.2185 1.9578 2.9185 3.1536 3.2644 3.6371 3.7520 3.9307 4.0108 4.0850 4.3031 4.3810 4.5074 4.7391 4.9141 4.9801 5.0063 5.1461 5.2510 5.2859 5.4600 5.5636 5.5926 5.7739 5.8973 6.0107 6.0891 6.1781 6.3598 6.4067 6.4558 6.7182 6.7402 6.8884 6.9949 7.0592 7.2587 7.3611 7.4236 7.4912 7.8695 7.9802 8.1403 8.2216 8.2398 8.5573 8.7187 8.7366 8.7963 9.0632 9.1737 9.3306 9.5710 9.6889 9.7963 9.8517 10.0525 10.1716 10.3433 10.4913 10.6024 10.8799 10.9499 11.2004 11.3458 11.3748 11.4922 11.6445 11.8495 11.8830 12.0790 12.2657 12.3580 12.5679 12.7104 12.8355 12.8871 13.1579 13.2499 13.2868 13.4138 13.5276 13.6331 13.7222 13.8586 13.9176 14.0072 14.0700 14.1287 14.2530 14.3347 14.3766 14.5220 14.6130 14.6691 14.7018 14.7446 14.8677 14.9661 14.9894 15.2628 15.3599 15.4711 15.5114 15.5482 15.6132 15.7300 15.9756 15.9941 16.1464 16.1639 16.3471 16.4042 16.5355 16.7215 16.7962 16.9121 17.0948 17.2857 17.3406 17.3992 17.4973 17.6796 17.9750 18.1672 18.2297 18.3948 18.4596 18.7269 18.9161 19.1047 19.2622 19.4427 19.5969 19.8489 19.8760 20.0838 20.3537 20.5096 20.6831 20.7293 20.9516 21.1126 21.2247 21.3953 21.6135 21.8404 21.8977 22.0919 22.1590 22.4007 22.6668 22.8764 23.3035 23.3246 23.4969 23.5952 23.7460 23.8534 23.9833 24.2400 24.3961 24.6395 24.8571 25.2042 25.3089 25.6073 25.6114 25.8019 26.0043 26.2735 26.4421 26.5325 26.7178 26.9991 27.1379 27.3088 27.4153 27.4587 27.5965 27.7542 27.8897 28.0295 28.2441 28.2717 28.3590 28.5048 28.6663 28.8360 28.8783 29.1604 29.2984 29.4156 29.4998 29.7350 29.8724 30.0491 30.2388 30.2802 30.5168 30.5777 30.6008 30.8924 31.0401 31.0990 31.2552 31.4917 31.5759 31.8365 32.0179 32.0489 32.4122 32.5421 32.6708 32.8404 32.9860 33.3253 33.3922 33.5730 33.6766 33.9086 33.9823 34.1379 34.3850 34.5969 34.6958 34.9461 35.1043 35.2508 35.2969 35.4811 35.6993 35.7307 35.8567 35.9389 36.0520 36.3202 36.3795 36.5466 36.8324 37.0202 37.1296 37.5216 37.9328 38.0668 38.2118 38.2432 38.4542 38.7389 38.9463 39.0423 39.1300 39.4601 39.5477 39.8606 40.0575 40.1421 40.2708 40.3926 40.6228 40.7460 40.8360 41.0095 41.1060 41.2046 41.2979 41.5599 41.6949 41.7126 42.0036 42.0609 42.1675 42.3022 42.4005 42.4939 42.5739 42.6755 42.8988 43.0913 43.2095 43.3561 43.4532 43.5107 43.6301 43.6904 43.7519 43.9175 43.9772 44.2098 44.3862 44.4442 44.5702 44.7958 44.8726 44.9588 45.2654 45.4426 45.5816 45.8091 45.9616 46.1750 46.3898 46.5796 46.6784 46.9106 47.1153 47.2516 47.4422 47.6152 47.6340 47.8016 48.1401 48.2047 48.4600 48.7277 49.0009 49.0534 49.2612 49.5104 49.9229 50.0187 50.1203 50.2680 50.3753 50.5784 50.7953 51.0007 51.2748 51.7810 51.8543 52.1173 52.3859 52.5366 53.0325 53.0906 53.5614 54.1632 54.3472 54.8586 55.3313 55.3959 55.9504 56.1362 56.5046 56.5632 56.7350 56.8984 57.3631 57.4844 57.8166 58.0073 58.3179 58.5159 58.9318 59.1277 59.2712 60.0634 60.3951 60.4772 60.6979 60.9288 61.1584 61.4398 61.7066 61.9184 62.0662 62.2296 62.5653 63.2155 63.4373 63.6515 63.9667 64.4238 64.5732 64.8034 65.0495 65.2575 65.7767 66.1507 66.5183 66.7091 67.0109 67.3140 67.5278 67.8400 68.1353 68.3902 68.7706 68.9608 68.9948 69.4202 69.5824 69.7171 69.9791 70.3041 70.3976 70.7617 71.1692 71.2159 71.4494 71.5690 71.6818 71.8936 72.2068 72.3067 72.3656 72.7087 72.7881 73.0193 73.1271 73.4720 73.7249 73.8994 74.0412 74.2440 74.4591 74.6215 74.8816 75.1752 75.4066 75.8466 75.9293 76.1117 76.3154 76.7183 76.8731 77.0783 77.7648 77.8322 78.0483 78.0972 78.2659 78.4329 78.8113 79.1034 79.2461 79.4201 79.5391 79.6475 79.9628 79.9891 80.2564 80.3467 80.5729 80.6945 80.7812 81.0422 81.1833 81.2714 81.4615 81.7172 81.8075 81.8800 81.9338 82.1481 82.3482 82.4753 82.6366 83.0640 83.2003 83.2827 83.5527 83.6937 83.8000 84.0337 84.0942 84.1900 84.3163 84.3856 84.6648 84.8336 85.0585 85.2910 85.4481 85.5254 85.5779 85.8651 86.1159 86.2490 86.3748 86.6163 86.7638 86.8185 87.0022 87.1053 87.3317 87.4374 87.5484 87.6166 87.7127 88.0679 88.1316 88.1896 88.4326 88.5839 88.7697 89.0289 89.2489 89.2651 89.3096 89.6447 89.6677 89.8234 90.0051 90.1856 90.2523 90.3241 90.5664 90.7377 91.0282 91.2087 91.3707 91.5026 91.6237 91.8342 91.9506 91.9805 92.2278 92.6031 92.7699 92.8412 93.1327 93.3839 93.5189 93.9370 94.0165 94.1849 94.3941 94.4656 94.5352 94.8462 95.0265 95.0833 95.2344 95.4238 95.6394 95.7990 95.9505 96.1070 96.2236 96.3929 96.8571 96.9528 97.3128 97.4855 97.6196 97.7676 97.9131 98.1472 98.2569 98.3792 98.5464 98.7311 98.8960 99.1145 99.3177 99.3972 99.7183 99.9025 100.1441 100.2784 100.3418 100.4076 100.6961 100.7564 100.9766 101.1070 101.1266 101.5221 101.8245 101.9355 102.2485 102.3391 102.3606 102.5337 102.7374 102.9870 103.4546 103.5142 103.7192 103.8005 103.9468 104.3074 104.3833 104.6089 104.8784 105.2744 105.5105 105.6920 105.8086 105.9406 106.3207 106.5176 106.7049 106.7965 107.0274 107.2953 107.4644 107.5996 107.6724 107.8793 108.1552 108.2632 108.4747 108.5034 108.8066 108.8453 108.9475 109.1157 109.2106 109.5336 109.5942 109.8680 110.0698 110.1704 110.5161 110.7809 110.9246 111.3585 111.4270 111.6958 111.8013 112.0074 112.0764 112.2161 112.4295 112.6172 112.9293 113.2011 113.3479 113.3718 113.5572 113.5916 113.8087 114.0469 114.0749 114.3484 114.4745 114.5615 114.7212 114.8017 114.9900 115.1646 115.5140 115.6420 115.7109 115.7724 115.8439 116.0709 116.1398 116.2111 116.4502 116.5606 116.7823 117.0842 117.2357 117.4146 117.4842 117.7545 117.9313 118.0863 118.2834 118.4480 118.6043 118.9653 119.1241 119.1903 119.3945 119.4794 119.7957 119.9105 120.2482 120.4886 120.5310 120.7984 120.9216 121.0059 121.1196 121.4157 121.4745 121.5851 121.7105 122.1352 122.5935 122.7464 122.9688 123.3912 123.6968 123.9181 124.1066 124.3772 124.8021 125.0622 125.6956 126.1019 126.3447 126.3888 126.7593 127.1691 127.3745 127.6297 127.9125 128.1951 128.4265 128.5308 128.7978 128.9168 129.4657 129.5163 129.6494 129.9038 130.3282 130.6245 131.1308 131.4630 131.6251 132.0174 132.2035 132.5803 132.7470 133.3426 133.5019 133.6681 133.8380 133.8863 134.0721 134.3196 134.4684 134.9808 135.3607 135.8102 136.0956 136.2317 136.6577 136.8428 137.0186 137.1614 137.4533 137.7725 137.9624 138.2299 138.3090 138.5781 138.7444 138.9726 139.0293 139.3070 139.5913 139.8624 140.2528 140.6590 140.8226 140.8397 141.1503 141.2652 141.4742 141.7902 141.8567 142.1411 142.3259 142.5428 142.5808 142.6299 142.7354 142.9550 143.1367 143.2512 143.5746 143.6537 143.8324 144.0081 144.1393 144.4064 144.6402 144.7819 144.9395 145.0762 145.2714 145.3545 145.6721 145.8440 146.1416 146.3898 146.7283 146.8445 146.9706 147.1185 147.4446 147.5456 147.7273 148.0099 148.1211 148.2991 148.4225 148.6225 148.7315 148.9823 149.2616 149.5478 149.6218 149.7468 150.0496 150.1613 150.5002 150.7452 150.8004 150.9511 151.0523 151.0866 151.4714 151.5184 151.7184 152.1295 152.2808 152.6010 152.6970 152.9196 153.0902 153.1893 153.3404 153.6376 153.7099 153.7917 154.1869 154.3461 154.5054 154.6142 154.6685 154.9930 155.0301 155.4537 155.5066 155.8162 156.0854 156.3379 156.6802 156.9557 157.1424 157.5075 157.6596 157.7916 158.2360 158.5814 158.7471 158.9124 159.3216 159.5767 160.1556 160.3241 160.5720 160.7484 160.9564 161.1101 161.3246 162.0089 162.1517 163.0746 163.2319 163.7199 164.6304 165.2940 166.5156 168.6272 169.9069 172.4053 174.8417 176.0740 176.1478 176.9630 179.1428 180.0765 181.5350 182.1087 183.9160 185.0116 186.3538 187.8460 188.0442 189.4727 190.2765 190.8608 192.0281 192.8246 195.6128 196.7133 201.2961 213.2340 215.3293 219.2613 257.7903 262.8944 276.6949 624.0377 628.0032 635.2201 638.5182 639.6017 641.0821 641.9979 642.9275 644.4182 646.1782 646.3964 646.7004 647.3398 649.8077 888.3426 892.5768 894.8123 907.1292 1193.3283 1199.8694 1207.3036 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 S O O O N N N N 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 0.886884 -0.317574 -0.430557 -0.439586 -0.342465 -0.367459 -0.159614 -0.214195 -0.128835 -0.118174 -0.158912 -0.137308 0.161663 0.322780 -0.260970 0.413692 -0.306225 -0.032632 -0.187633 -0.218421 -0.254100 0.079520 0.095872 0.066930 0.094374 0.071794 0.079593 0.080626 0.062926 0.092038 0.100320 0.103886 0.109444 0.139954 0.084546 0.091843 0.130652 0.105762 0.095234 0.108337 0.110657 0.131403 0.084511 0.084206 0.085214 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 S O O O N N N N 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 15.1131 8.3176 8.4306 8.4396 7.3425 7.3675 7.1596 7.2142 6.1288 6.1182 6.1589 6.1373 5.8383 5.6772 6.2610 5.5863 6.3062 6.0326 6.1876 6.2184 6.2541 0.9205 0.9041 0.9331 0.9056 0.9282 0.9204 0.9194 0.9371 0.9080 0.8997 0.8961 0.8906 0.8600 0.9155 0.9082 0.8693 0.8942 0.9048 0.8917 0.8893 0.8686 0.9155 0.9158 0.9148 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 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 0.8869 -0.3176 -0.4306 -0.4396 -0.3425 -0.3675 -0.1596 -0.2142 -0.1288 -0.1182 -0.1589 -0.1373 0.1617 0.3228 -0.2610 0.4137 -0.3062 -0.0326 -0.1876 -0.2184 -0.2541 0.0795 0.0959 0.0669 0.0944 0.0718 0.0796 0.0806 0.0629 0.0920 0.1003 0.1039 0.1094 0.1400 0.0845 0.0918 0.1307 0.1058 0.0952 0.1083 0.1107 0.1314 0.0845 0.0842 0.0852 6.0512 2.0394 2.0491 2.0665 3.0679 2.9913 3.0695 3.1413 3.8539 3.8539 3.7045 3.8870 3.8671 4.0831 3.9168 4.1315 3.9138 3.9101 3.9119 3.9360 3.8749 1.0035 1.0172 1.0143 1.0355 1.0033 1.0106 1.0055 1.0013 1.0050 0.9948 0.9926 1.0291 1.0441 1.0072 1.0013 1.0123 0.9931 0.9936 0.9839 0.9982 1.0084 1.0097 1.0128 1.0081 6.0512 2.0394 2.0491 2.0665 3.0679 2.9913 3.0695 3.1413 3.8539 3.8539 3.7045 3.8870 3.8671 4.0831 3.9168 4.1315 3.9138 3.9101 3.9119 3.9360 3.8749 1.0035 1.0172 1.0143 1.0355 1.0033 1.0106 1.0055 1.0013 1.0050 0.9948 0.9926 1.0291 1.0441 1.0072 1.0013 1.0123 0.9931 0.9936 0.9839 0.9982 1.0084 1.0097 1.0128 1.0081 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9369 1.8888 1.9237 1.1493 0.9867 1.5590 1.4198 1.4947 1.3573 0.9199 0.9191 1.2232 0.9310 0.9795 0.9188 0.9053 1.0289 0.9944 0.9250 1.0065 1.0044 1.3103 1.4002 0.9289 1.0032 1.0024 0.9072 0.9914 0.9949 0.9985 1.0020 0.9862 1.0011 0.9300 0.9962 0.9971 0.9765 0.9803 0.9776 0.9763 0.9868 0.9773 0.9939 0.9885 0.9910 0 1 0 2 0 3 0 6 1 13 4 12 4 15 5 13 5 15 6 18 6 19 7 15 7 17 7 33 8 9 8 10 8 21 8 22 9 11 9 23 9 24 10 12 10 13 11 14 11 25 11 26 12 16 14 27 14 28 14 29 16 30 16 31 16 32 17 20 17 34 17 35 18 36 18 37 18 38 19 39 19 40 19 41 20 42 20 43 20 44 -0.024852496 -1352.858187152415 10.04933 -10.42885 -0.37952 4.76535 -3.29980 1.46555 -0.98590 0.34407 -0.64183 1.64433 4.17956