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:-1.9448,-1.0717,-1.1273;-.3714,-1.0577,-.6024;-2.0406,-2.41,-1.6339;-2.1854,.0841,-1.9414;1.9474,2.193,-.0545;-.1904,1.1777,-.1029;-2.8464,-.9834,.2312;.0724,3.4354,.2844;2.3602,-1.4748,-.8934;2.3758,-2.4674,.2745;1.7668,-.136,-.5565;3.2317,-2.0341,1.4566;2.5106,1.0287,-.3403;.3931,.0495,-.4211;3.1842,-3.0275,2.6087;.6195,2.2277,.0388;4.0053,1.0363,-.4495;-1.3357,3.7011,.4209;-2.7172,-2.0705,1.1867;-3.1597,.3091,.8119;-1.8351,3.6001,1.8558;3.3806,-1.341,-1.2587;1.8055,-1.9202,-1.7222;2.7392,-3.43,-.098;1.3519,-2.6472,.6122;4.2686,-1.9085,1.1285;2.9023,-1.0529,1.811;3.8055,-2.7043,3.4441;2.1661,-3.1473,2.9829;3.5355,-4.0128,2.2985;4.4619,.318,.2313;4.3855,2.0276,-.2178;4.3279,.772,-1.458;.7333,4.1793,.4231;-1.5269,4.7028,.0312;-1.8787,3.0099,-.2229;-3.6282,-2.1073,1.7826;-1.8673,-1.9295,1.8609;-2.6143,-3.0236,.677;-3.2599,1.0633,.039;-4.1153,.2183,1.3282;-2.3998,.6366,1.523;-1.3427,4.3292,2.4999;-1.6405,2.6094,2.2653;-2.9093,3.7833,1.9061; 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 2083.4142063668 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 1.618e-05 Time for diagonalization 0.229 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.111 sec Total time needed 0.343 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:-1.9448,-1.0717,-1.1273;-.3714,-1.0577,-.6024;-2.0406,-2.41,-1.6339;-2.1854,.0841,-1.9414;1.9474,2.193,-.0545;-.1904,1.1777,-.1029;-2.8464,-.9834,.2312;.0724,3.4354,.2844;2.3602,-1.4748,-.8934;2.3758,-2.4674,.2745;1.7668,-.136,-.5565;3.2317,-2.0341,1.4566;2.5106,1.0287,-.3403;.3931,.0495,-.4211;3.1842,-3.0275,2.6087;.6195,2.2277,.0388;4.0053,1.0363,-.4495;-1.3357,3.7011,.4209;-2.7172,-2.0705,1.1867;-3.1597,.3091,.8119;-1.8351,3.6001,1.8558;3.3806,-1.341,-1.2587;1.8055,-1.9202,-1.7222;2.7392,-3.43,-.098;1.3519,-2.6472,.6122;4.2686,-1.9085,1.1285;2.9023,-1.0529,1.811;3.8055,-2.7043,3.4441;2.1661,-3.1473,2.9829;3.5355,-4.0128,2.2985;4.4619,.318,.2313;4.3855,2.0276,-.2178;4.3279,.772,-1.458;.7333,4.1793,.4231;-1.5269,4.7028,.0312;-1.8787,3.0099,-.2229;-3.6282,-2.1073,1.7826;-1.8673,-1.9295,1.8609;-2.6143,-3.0236,.677;-3.2599,1.0633,.039;-4.1153,.2183,1.3282;-2.3998,.6366,1.523;-1.3427,4.3292,2.4999;-1.6405,2.6094,2.2653;-2.9093,3.7833,1.9061; 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:-1.9448,-1.0717,-1.1273;-.3714,-1.0577,-.6024;-2.0406,-2.41,-1.6339;-2.1854,.0841,-1.9414;1.9474,2.193,-.0545;-.1904,1.1777,-.1029;-2.8464,-.9834,.2312;.0724,3.4354,.2844;2.3602,-1.4748,-.8934;2.3758,-2.4674,.2745;1.7668,-.136,-.5565;3.2317,-2.0341,1.4566;2.5106,1.0287,-.3403;.3931,.0495,-.4211;3.1842,-3.0275,2.6087;.6195,2.2277,.0388;4.0053,1.0363,-.4495;-1.3357,3.7011,.4209;-2.7172,-2.0705,1.1867;-3.1597,.3091,.8119;-1.8351,3.6001,1.8558;3.3806,-1.341,-1.2587;1.8055,-1.9202,-1.7222;2.7392,-3.43,-.098;1.3519,-2.6472,.6122;4.2686,-1.9085,1.1285;2.9023,-1.0529,1.811;3.8055,-2.7043,3.4441;2.1661,-3.1473,2.9829;3.5355,-4.0128,2.2985;4.4619,.318,.2313;4.3855,2.0276,-.2178;4.3279,.772,-1.458;.7333,4.1793,.4231;-1.5269,4.7028,.0312;-1.8787,3.0099,-.2229;-3.6282,-2.1073,1.7826;-1.8673,-1.9295,1.8609;-2.6143,-3.0236,.677;-3.2599,1.0633,.039;-4.1153,.2183,1.3282;-2.3998,.6366,1.523;-1.3427,4.3292,2.4999;-1.6405,2.6094,2.2653;-2.9093,3.7833,1.9061; -1352.83359170 2083.41420637 -3436.24779806 -5990.63820679 2554.39040872 -2700.57902348 1347.74543178 2.00377531 85.000036775698 85.000036775698 170.000073551395 -110.804106590278 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 -2426.8109 -525.0387 -523.5615 -523.3886 -393.8734 -392.9118 -392.2515 -391.9961 -282.6641 -282.4264 -281.1620 -280.8149 -280.6954 -280.6610 -279.7308 -279.6525 -279.5258 -279.5175 -279.4431 -279.4125 -279.2384 -224.3144 -168.7283 -168.6162 -168.5566 -34.7598 -32.3524 -30.9928 -30.6508 -29.2697 -28.3899 -27.4722 -25.6214 -24.6367 -23.8463 -23.2992 -23.1884 -22.9793 -22.4024 -21.2543 -20.9976 -20.1300 -19.8469 -18.9244 -18.6515 -18.2364 -17.5061 -17.2515 -16.7874 -16.2980 -16.1017 -15.9629 -15.7728 -15.5421 -15.1328 -14.7793 -14.7484 -14.5874 -14.5634 -14.2695 -14.1865 -14.0822 -13.9539 -13.7857 -13.4323 -13.3977 -13.3485 -13.1388 -12.9329 -12.8869 -12.6616 -12.4226 -12.2105 -12.1268 -11.8607 -11.7305 -11.5549 -11.3581 -11.3240 -10.9522 -10.5827 -10.5522 -9.8065 -9.4848 -8.1096 1.3706 2.0328 2.6194 3.1393 3.2494 3.5477 3.5781 3.8255 3.9075 3.9742 4.2190 4.2443 4.6257 4.6685 4.7997 4.8355 4.9173 4.9953 5.1862 5.3530 5.4311 5.5448 5.6462 5.7035 5.7324 5.9775 6.1460 6.2293 6.3019 6.3591 6.5028 6.5657 6.5932 6.7198 6.8598 6.9635 7.0649 7.2222 7.3507 7.5026 7.6611 7.8859 8.0113 8.1630 8.4395 8.4700 8.6074 8.7751 8.9654 9.0699 9.2316 9.3561 9.3876 9.5771 9.6709 9.9468 10.0104 10.1662 10.2275 10.3545 10.4494 10.7010 10.8687 10.9509 11.0567 11.1517 11.4448 11.4946 11.6403 11.7924 11.9830 12.0645 12.1996 12.3906 12.5269 12.5992 12.6340 12.8456 13.0906 13.2103 13.3796 13.4552 13.5375 13.6146 13.7557 13.9025 13.9698 14.0304 14.1437 14.2004 14.2819 14.3330 14.4826 14.5223 14.6003 14.7401 14.8473 14.9354 14.9563 15.0653 15.1358 15.2408 15.3344 15.4168 15.5314 15.5466 15.7852 15.8136 15.8966 16.1025 16.1506 16.2559 16.3812 16.5355 16.5839 16.6707 16.8440 16.9040 17.1556 17.1935 17.4746 17.5517 17.6246 17.8616 17.9540 18.1905 18.3077 18.4237 18.5610 18.7315 18.9219 19.0972 19.4270 19.5458 19.7127 19.7918 20.1523 20.2756 20.4435 20.5981 20.8652 20.9911 21.0539 21.1520 21.2661 21.5860 21.6354 21.8149 21.8469 22.1066 22.2635 22.4781 22.6665 22.9567 23.0466 23.1558 23.1726 23.5407 23.7344 23.9849 24.1914 24.5041 24.6553 24.7163 25.0996 25.2492 25.3328 25.4793 25.6822 25.7712 26.0635 26.2415 26.2994 26.5742 26.7522 26.9597 27.1073 27.2355 27.3324 27.4685 27.5681 27.7619 27.8845 28.0260 28.1208 28.2200 28.5210 28.6734 28.8821 28.9388 29.1458 29.2451 29.4242 29.4747 29.6164 29.6720 29.7975 29.9751 30.0360 30.3214 30.4822 30.5732 30.6481 31.0883 31.1191 31.2305 31.3817 31.5206 31.7157 31.7385 32.1169 32.3087 32.3633 32.5943 32.6196 32.7120 32.9363 33.2213 33.3101 33.5686 33.7643 33.9022 34.1367 34.3101 34.4724 34.6909 34.7095 34.8029 34.9598 35.2130 35.3492 35.4678 35.7974 36.0409 36.1614 36.2344 36.5027 36.5647 36.8378 36.9773 37.0496 37.2770 37.4807 37.5779 37.6633 38.0664 38.3349 38.4617 38.6070 38.7739 38.8999 39.1504 39.2265 39.4004 39.6005 39.7730 40.0959 40.1539 40.3608 40.4480 40.6211 40.7326 40.8059 40.9214 41.2596 41.3952 41.4717 41.5702 41.7233 41.8336 42.0393 42.1574 42.2838 42.3456 42.3769 42.4731 42.5486 42.7264 42.8104 42.8946 43.0275 43.2065 43.2563 43.3446 43.4461 43.5801 43.7809 44.0287 44.0522 44.2482 44.2973 44.5190 44.8989 44.9944 45.1819 45.2621 45.3147 45.5062 45.8098 45.9205 45.9673 46.1037 46.1997 46.4784 46.5961 46.6822 46.8859 46.9734 47.1810 47.5244 47.5699 47.7076 47.9522 48.2521 48.3466 48.5333 48.7316 48.8081 49.0479 49.4029 49.5718 49.7637 50.1229 50.3514 50.4410 50.7956 50.9025 51.0325 51.3394 51.7085 52.1005 52.2564 52.4616 52.5154 53.0465 53.4203 53.8473 54.2978 54.7525 54.8729 55.0995 55.6422 55.9373 56.3178 56.5186 56.7360 57.0449 57.3477 57.4054 57.6961 57.8304 58.2209 58.5947 59.0048 59.0626 59.3827 59.5825 60.0024 60.1093 60.5643 60.8087 61.0932 61.2789 61.6293 61.7817 61.8476 62.1495 62.5281 63.1569 63.2451 63.4835 63.6149 64.1587 64.5579 64.8039 64.9606 65.2301 65.5126 65.8498 66.1081 66.3535 66.8570 67.0962 67.2726 67.8603 68.3440 68.6074 68.7068 68.7610 69.1344 69.2082 69.2601 69.6625 69.9578 70.3242 70.5554 70.6809 70.8808 71.0130 71.1173 71.3768 71.6270 71.9625 72.0903 72.2979 72.5779 72.7747 72.8399 73.1163 73.2794 73.3262 73.6265 73.7612 74.0911 74.1862 74.7464 74.7866 75.0637 75.2960 75.4659 75.5728 75.7098 75.9503 76.1020 76.6410 76.9627 77.2879 77.3639 77.5762 77.7047 78.0643 78.4265 78.4995 78.6932 79.0057 79.1959 79.2889 79.4008 79.5869 79.7717 79.9521 80.0245 80.3256 80.4291 80.6759 80.7152 80.9172 81.0485 81.0815 81.3334 81.3809 81.5804 81.6846 81.8284 82.0983 82.2796 82.4247 82.7493 82.8797 83.1583 83.2167 83.4643 83.5560 83.7407 83.8306 84.1741 84.2576 84.3129 84.6224 84.7519 84.9300 84.9572 85.2036 85.2959 85.4906 85.5729 85.7543 85.8210 85.9798 86.1452 86.3379 86.4395 86.9152 87.1129 87.2330 87.3300 87.5230 87.5951 87.6600 87.7251 87.8565 88.0775 88.1349 88.1912 88.3809 88.5523 88.6078 88.9298 88.9831 89.2425 89.3664 89.5825 89.7774 89.8938 89.9726 90.1311 90.2149 90.3905 90.5568 90.6390 90.9921 91.0660 91.2741 91.5737 91.6665 91.7060 91.8284 92.0513 92.2431 92.4445 92.6766 93.0251 93.2995 93.3973 93.5061 93.7043 93.8612 94.0341 94.0689 94.1533 94.2877 94.5852 94.7174 94.8757 95.0954 95.2239 95.4840 95.7741 96.0676 96.2500 96.3156 96.6077 96.6640 97.0030 97.2764 97.5588 97.6520 97.7661 97.8829 98.0250 98.1131 98.3477 98.4147 98.6736 98.7439 99.1007 99.2662 99.4223 99.5892 99.8874 100.1505 100.3960 100.4417 100.5918 100.7835 101.0594 101.2019 101.3435 101.4636 101.5098 101.8647 101.9042 102.1658 102.3379 102.7496 102.8087 102.9035 103.1604 103.3629 103.6018 103.8061 103.8850 104.1512 104.3086 104.6951 104.9045 105.0450 105.7078 105.9133 106.0811 106.2731 106.4379 106.5616 106.7042 106.9194 107.0225 107.4956 107.6722 107.6950 107.8268 107.8987 108.0183 108.2330 108.3760 108.5991 108.7287 108.9194 108.9676 109.1559 109.4061 109.5303 109.6262 109.7977 109.8762 110.2336 110.4166 110.5170 110.7544 110.9246 111.2047 111.2921 111.5565 111.6529 111.8370 112.1030 112.2502 112.4295 112.6837 112.9164 112.9695 113.1279 113.2474 113.5334 113.6325 113.7397 113.9007 114.1640 114.2433 114.3989 114.5720 114.6239 114.7283 114.8260 114.9778 115.0331 115.3419 115.4853 115.6271 115.7935 115.8209 115.9386 116.2197 116.2751 116.4026 116.6218 116.8443 117.2043 117.4975 117.5892 117.8299 117.9613 118.0463 118.2456 118.3403 118.5517 118.9526 119.2295 119.4147 119.7146 119.8114 120.0087 120.2204 120.3565 120.6047 120.7411 120.8955 121.0540 121.0839 121.3242 121.4250 121.5433 121.8022 122.1028 122.2744 122.3698 122.5701 122.7088 122.8113 123.5233 123.7844 124.0972 124.5320 125.2634 125.5431 126.0543 126.1819 126.4301 126.8416 127.2534 127.4350 127.6320 128.0623 128.1774 128.3365 128.6549 128.9719 129.1360 129.4913 129.6616 130.0296 130.1458 130.3637 130.4731 130.8003 131.1176 131.3332 131.9185 132.1673 132.3415 132.7761 132.9842 133.1838 133.5393 133.6891 133.8270 134.1192 134.3066 134.6370 135.3608 135.4077 135.7063 136.0597 136.3359 136.7658 136.9136 136.9421 137.3106 137.5925 137.7035 137.7861 137.9773 138.2272 138.3627 138.5754 138.7439 139.0443 139.5793 139.6717 139.7142 139.9331 140.3850 140.5059 140.6842 141.0377 141.2487 141.3305 141.6178 141.8458 141.9890 142.3254 142.4500 142.5364 142.7159 142.8271 142.8672 142.8824 143.3150 143.4359 143.6411 143.9205 144.0762 144.1618 144.2299 144.4176 144.6603 144.9087 144.9281 145.1573 145.3149 145.5429 145.9424 146.1286 146.3869 146.6392 146.7735 146.9495 147.1295 147.4108 147.4738 147.6861 147.8219 148.1163 148.3687 148.5532 148.7676 148.7746 149.1511 149.2658 149.3476 149.4545 149.5383 149.7092 149.9917 150.1200 150.2486 150.7315 150.8526 151.2937 151.3248 151.5981 151.6457 152.0081 152.1314 152.3532 152.6242 152.7271 153.0247 153.1758 153.2973 153.3735 153.5067 153.6858 153.9151 154.0861 154.2098 154.3463 154.5653 154.8598 155.0092 155.1717 155.2812 155.4189 155.7335 155.9088 156.0680 156.3911 156.7045 157.0848 157.1498 157.5750 157.7494 157.8614 157.9505 158.3292 158.7086 158.9163 159.1095 159.3611 159.5619 159.9552 160.2523 160.5580 161.0631 161.3529 161.4952 162.1169 162.8016 163.1618 163.7298 164.0753 165.0140 166.0002 168.9454 170.1700 173.1816 174.7950 175.7997 176.5331 177.1245 179.1999 180.0490 180.7318 181.9901 184.6008 185.6615 186.2799 187.2940 187.5880 189.2622 190.2398 191.1913 191.8752 193.0023 195.2584 196.1737 202.1677 213.2665 215.5177 219.5434 258.3596 263.0945 276.8820 624.3529 628.3802 635.4208 638.0600 639.5061 640.8360 642.2116 643.4243 644.7985 645.9487 646.1669 646.5929 647.9040 649.3011 888.2630 892.4520 895.0021 907.4441 1191.8104 1199.7041 1208.3311 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 0.875340 -0.297695 -0.433731 -0.420651 -0.348259 -0.379550 -0.161233 -0.209987 -0.106044 -0.118720 -0.190245 -0.102142 0.165496 0.342155 -0.265933 0.401867 -0.294970 -0.033442 -0.189873 -0.210527 -0.258832 0.081042 0.099657 0.072467 0.070111 0.051559 0.068119 0.085838 0.072348 0.075505 0.104936 0.106159 0.098144 0.139764 0.093919 0.093029 0.099032 0.099460 0.131948 0.128818 0.110932 0.101382 0.085143 0.081510 0.086151 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 15.1247 8.2977 8.4337 8.4207 7.3483 7.3795 7.1612 7.2100 6.1060 6.1187 6.1902 6.1021 5.8345 5.6578 6.2659 5.5981 6.2950 6.0334 6.1899 6.2105 6.2588 0.9190 0.9003 0.9275 0.9299 0.9484 0.9319 0.9142 0.9277 0.9245 0.8951 0.8938 0.9019 0.8602 0.9061 0.9070 0.9010 0.9005 0.8681 0.8712 0.8891 0.8986 0.9149 0.9185 0.9138 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 0.8753 -0.2977 -0.4337 -0.4207 -0.3483 -0.3795 -0.1612 -0.2100 -0.1060 -0.1187 -0.1902 -0.1021 0.1655 0.3422 -0.2659 0.4019 -0.2950 -0.0334 -0.1899 -0.2105 -0.2588 0.0810 0.0997 0.0725 0.0701 0.0516 0.0681 0.0858 0.0723 0.0755 0.1049 0.1062 0.0981 0.1398 0.0939 0.0930 0.0990 0.0995 0.1319 0.1288 0.1109 0.1014 0.0851 0.0815 0.0862 6.0761 2.0825 2.0757 2.0645 3.0628 2.9926 3.0441 3.1406 3.8245 3.8455 3.6985 3.8642 3.8872 4.0377 3.9716 4.1563 3.9110 3.8877 3.9137 3.9417 3.8972 1.0071 1.0208 1.0134 1.0154 1.0027 1.0014 1.0046 1.0036 1.0031 0.9949 1.0265 0.9971 1.0444 0.9999 1.0124 0.9951 0.9936 1.0121 1.0056 0.9977 0.9893 1.0117 1.0053 1.0084 6.0761 2.0825 2.0757 2.0645 3.0628 2.9926 3.0441 3.1406 3.8245 3.8455 3.6985 3.8642 3.8872 4.0377 3.9716 4.1563 3.9110 3.8877 3.9137 3.9417 3.8972 1.0071 1.0208 1.0134 1.0154 1.0027 1.0014 1.0046 1.0036 1.0031 0.9949 1.0265 0.9971 1.0444 0.9999 1.0124 0.9951 0.9936 1.0121 1.0056 0.9977 0.9893 1.0117 1.0053 1.0084 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9288 1.9486 1.9185 1.1313 1.0539 1.5508 1.4281 1.4750 1.3701 0.9181 0.9225 1.2296 0.9188 0.9789 0.9173 0.9056 1.0289 1.0000 0.9245 0.9997 1.0107 1.3345 1.3581 0.9479 0.9991 0.9908 0.9197 1.0015 0.9978 0.9966 0.9866 1.0006 0.9946 0.9341 0.9943 0.9967 0.9797 0.9823 0.9758 0.9748 0.9846 0.9790 0.9904 0.9923 0.9925 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 -0.023852521 -1352.857444217993 11.91158 -11.75899 0.15259 -1.49275 2.16007 0.66732 20.76888 -19.13442 1.63445 1.77202 4.50411