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 O O O O N N N N 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 1 2 2 2 2 2 2 2 3 3 3 3 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 5 380.2480999999998 AuxInfo=1/0/N:22,26,27,19,18,17,16,15,25,14,13,23,24,21,20,11,12,10,9,8,4,5,6,7,3,2,1/E:(2,3)(12,13)(16,17)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1,22.1/rA:45SOOO1O1OOO1NNN2N2C3C3C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s1;;;;s2;s3s13;s13;s14;s15;s16s17;s3;s8s9s10;s10s11s12;s19;s6s11;s7s12;s23s24;s6;s7;s15;s16;s17;s18;s19;s19;s9;s10;s22;s22;s22;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1523 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1100 ENuc 3043.2018193537 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 6.773e-06 Time for diagonalization 0.384 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.247 sec Total time needed 0.637 sec 16 8 8 8 8 8 8 8 7 7 7 7 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 1 380.2480999999998 AuxInfo=1/0/N:22,26,27,19,18,17,16,15,25,14,13,23,24,21,20,11,12,10,9,8,4,5,6,7,3,2,1/E:(2,3)(12,13)(16,17)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1,22.1/rA:45SOOO1O1OOO1NNN2N2C3C3C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s1;;;;s2;s3s13;s13;s14;s15;s16s17;s3;s8s9s10;s10s11s12;s19;s6s11;s7s12;s23s24;s6;s7;s15;s16;s17;s18;s19;s19;s9;s10;s22;s22;s22;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 8 380.2480999999998 AuxInfo=1/0/N:22,26,27,19,18,17,16,15,25,14,13,23,24,21,20,11,12,10,9,8,4,5,6,7,3,2,1/E:(2,3)(12,13)(16,17)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1,22.1/rA:45SOOO1O1OOO1NNN2N2C3C3C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s1;;;;s2;s3s13;s13;s14;s15;s16s17;s3;s8s9s10;s10s11s12;s19;s6s11;s7s12;s23s24;s6;s7;s15;s16;s17;s18;s19;s19;s9;s10;s22;s22;s22;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1726.36702351 3043.20181935 -4769.56884287 -8417.35074742 3647.78190456 -3446.52554752 1720.15852401 2.00360926 103.999586821526 103.999586821526 207.999173643051 -141.533356704658 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 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2427.0223 -525.1796 -525.1220 -525.0875 -524.7017 -523.6353 -523.5799 -522.8954 -394.0164 -393.8567 -393.0166 -392.8550 -283.9654 -283.5419 -283.2415 -283.1897 -281.9654 -281.7513 -281.5921 -281.4826 -281.3172 -280.2277 -280.2108 -280.1761 -280.0622 -280.0156 -279.7109 -224.5166 -168.9140 -168.8436 -168.7526 -34.9719 -33.7123 -33.5622 -33.0367 -32.7151 -32.1021 -31.3129 -31.1221 -29.2203 -28.5711 -28.0032 -27.0560 -25.3745 -24.8954 -24.1461 -23.8206 -23.4849 -22.7398 -22.4303 -21.7591 -21.1829 -20.8511 -20.3010 -19.5312 -19.3643 -18.9736 -18.9023 -18.5231 -17.8920 -17.6053 -17.2291 -17.1968 -16.9456 -16.6635 -16.6445 -16.4444 -16.3251 -16.2742 -16.1513 -15.8196 -15.7072 -15.1575 -15.1120 -14.9154 -14.8726 -14.6867 -14.4387 -14.3081 -14.1418 -13.6902 -13.4162 -13.3078 -13.1950 -13.0813 -13.0283 -12.9437 -12.8617 -12.6622 -12.6562 -12.2765 -12.1122 -12.0189 -11.7723 -11.7113 -11.4255 -11.0982 -10.7841 -10.7002 -10.5056 -10.4969 -9.6800 -9.1625 -8.8808 0.9526 1.1360 1.3479 1.6177 2.4203 2.8378 3.0913 3.2623 3.4623 3.6852 3.8442 4.1274 4.2096 4.3056 4.4056 4.4877 4.6336 4.7512 4.8269 4.9119 4.9832 5.0388 5.1731 5.2922 5.4331 5.4674 5.5564 5.6217 5.8186 5.9319 5.9996 6.1449 6.3319 6.4619 6.6220 6.7855 6.8712 7.0552 7.1391 7.3614 7.5143 7.6067 7.6214 7.6990 7.7924 8.0528 8.1210 8.1729 8.3239 8.5897 8.7104 8.8414 8.9994 9.1862 9.2312 9.3345 9.3884 9.6158 9.7545 9.9467 10.0763 10.1836 10.2613 10.3431 10.4521 10.4918 10.5802 10.6638 10.8034 11.0989 11.1917 11.2650 11.3900 11.4721 11.6253 11.8420 11.9954 12.1154 12.1515 12.2093 12.3041 12.4297 12.5041 12.6276 12.9298 13.0055 13.1204 13.2089 13.2474 13.3282 13.4136 13.5078 13.6155 13.6315 13.7054 13.7498 13.7928 13.9466 13.9906 14.0909 14.1756 14.2795 14.3953 14.4619 14.6401 14.7958 14.8338 14.8475 14.9975 15.0388 15.1370 15.3363 15.4346 15.4838 15.6486 15.7703 15.7987 15.8991 16.0494 16.2043 16.3648 16.4956 16.5662 16.7429 16.7827 17.1082 17.2157 17.4562 17.5373 17.6715 17.9434 18.1257 18.1550 18.2239 18.3273 18.4732 18.7003 18.8006 18.8342 19.0043 19.1438 19.3109 19.4509 19.6405 19.6727 19.8993 20.0419 20.1410 20.3418 20.4370 20.4665 20.5818 20.8546 20.9091 21.0510 21.2762 21.3349 21.5209 21.6272 21.7477 21.8379 22.0194 22.1031 22.2441 22.3360 22.4576 22.7898 22.9163 23.0533 23.1134 23.3228 23.5308 23.5412 23.6986 23.9515 24.0333 24.1484 24.3135 24.3718 24.5546 24.6015 24.8658 24.9823 25.1239 25.2104 25.3172 25.4059 25.5581 25.6945 25.9634 26.0641 26.1937 26.5734 26.6959 26.7478 26.8470 27.0076 27.1084 27.2953 27.3939 27.4378 27.6366 27.7196 27.9006 28.1386 28.3715 28.4497 28.5074 28.6905 28.9082 29.1150 29.1432 29.2745 29.4167 29.4708 29.5787 29.6865 29.8706 30.0293 30.2590 30.4609 30.5830 30.6194 30.9596 31.1645 31.2573 31.3411 31.4829 31.5988 31.6664 31.8230 31.9333 32.1228 32.4783 32.4811 32.6790 32.8662 33.0090 33.1123 33.2914 33.4246 33.4698 33.7367 33.8977 33.9124 34.1929 34.5644 34.7311 34.9858 35.0367 35.1292 35.4516 35.4881 35.6212 35.8458 35.9150 35.9628 36.4056 36.5686 37.0251 37.1115 37.2604 37.4355 37.5836 37.6634 37.8810 38.0324 38.1722 38.1862 38.5047 38.6297 38.6857 38.8825 38.9396 39.1307 39.3621 39.5289 39.6078 39.9259 40.0055 40.1272 40.1608 40.2756 40.5769 40.7304 40.9131 41.0104 41.1602 41.1908 41.3612 41.4484 41.6386 41.7310 41.8275 41.9993 42.1238 42.3603 42.4364 42.5458 42.6228 42.8734 43.1085 43.2273 43.3275 43.4714 43.5269 43.7311 43.9525 44.0963 44.1525 44.1887 44.5610 44.6205 44.6954 44.7991 45.1055 45.2235 45.3402 45.5821 45.7264 45.8779 46.0496 46.2218 46.3464 46.6197 46.7213 46.8343 46.8520 47.0238 47.3631 47.6427 47.6845 47.8034 48.0851 48.3258 48.4063 48.5163 48.6905 49.0108 49.1143 49.4061 49.5913 49.6646 49.8942 49.9726 50.4371 50.5834 50.9270 51.1605 51.2443 51.4790 51.7195 51.7976 52.1850 52.2682 52.4289 52.6297 52.7914 53.1067 53.1994 53.2962 53.4994 53.6734 53.8656 54.0105 54.4208 54.5574 54.8643 55.0085 55.2129 55.7507 55.9455 56.0544 56.3423 56.6357 56.8647 57.0438 57.2505 57.3337 57.4219 57.8393 57.9030 58.1157 58.2402 58.6561 58.8673 59.0258 59.1899 59.5218 59.6345 60.0542 60.2831 60.4166 60.5974 60.9261 60.9620 61.3276 61.5851 61.9485 62.0466 62.3569 62.5434 62.8768 63.0264 63.0558 63.3229 63.6660 63.8232 64.1145 64.1667 64.3162 64.9032 65.0712 65.2118 65.3567 65.4460 65.7036 65.9432 66.4397 66.9138 67.0210 67.2244 67.6563 67.7661 67.9164 68.0440 68.1870 68.2994 68.4168 68.5268 68.7860 69.0165 69.2910 69.4829 69.5898 70.0050 70.2951 70.5919 71.0165 71.1360 71.2496 71.4267 71.7612 71.9033 72.1926 72.3030 72.6384 72.8695 73.1547 73.2782 73.5638 73.7054 73.7867 74.0263 74.2240 74.8610 75.0004 75.2898 75.6128 75.6419 75.8974 76.0507 76.3704 76.6254 76.7672 77.2666 77.5565 77.6492 77.7132 77.9040 78.1139 78.1975 78.3447 78.4846 78.5607 78.8645 79.0564 79.2000 79.3412 79.4267 79.5128 79.6724 79.8123 79.9883 80.1102 80.3261 80.3812 80.5706 80.7324 80.8911 81.0450 81.1822 81.3052 81.4384 81.5092 81.8858 82.1657 82.2963 82.3843 82.4526 82.6378 82.7423 82.9338 83.0747 83.3283 83.4678 83.4991 83.6341 83.6984 83.9546 84.0696 84.1049 84.2794 84.3746 84.5790 84.7666 84.9282 85.1564 85.2029 85.2427 85.4001 85.6451 85.8025 85.8860 86.0088 86.1128 86.2760 86.4208 86.5503 86.6851 86.7231 86.8002 86.9263 87.0352 87.2792 87.5721 87.5894 87.7758 87.8842 88.0565 88.1046 88.1728 88.2852 88.4306 88.5212 88.5756 88.6480 88.9714 89.1206 89.3215 89.4881 89.6857 89.9697 90.0822 90.1823 90.4287 90.6238 90.6968 90.8594 91.1027 91.2470 91.4338 91.6045 91.6624 91.8263 92.1283 92.2751 92.3533 92.4723 92.5960 92.6747 92.8854 92.9142 93.1383 93.3552 93.4924 93.6589 93.7261 93.8060 93.9112 94.1228 94.2565 94.3514 94.4729 94.5600 94.7270 94.8817 95.0512 95.2069 95.2264 95.4539 95.6160 95.7203 95.8363 96.3393 96.4913 96.7098 96.7542 97.0317 97.0820 97.3026 97.5212 97.5558 97.5850 97.7644 97.8951 98.0438 98.2445 98.4402 98.6156 98.6521 98.7597 98.9891 99.2114 99.5519 99.7917 99.9466 100.1480 100.2875 100.4013 100.6009 100.9149 101.0086 101.2578 101.7513 101.9623 102.0893 102.3814 102.4050 102.6301 103.0240 103.0727 103.2943 103.4958 103.8404 104.0022 104.0739 104.2319 104.4103 104.5490 104.7242 104.9155 105.1004 105.4524 105.4747 105.6731 105.7959 105.9613 106.2089 106.2927 106.3572 106.4991 106.7260 107.0085 107.1441 107.3817 107.6912 107.7884 108.0325 108.1734 108.2619 108.5605 108.8273 108.9871 109.2433 109.3608 109.9377 110.0337 110.2127 110.3631 110.6406 110.6806 110.8942 111.2255 111.3223 111.5577 111.8654 112.1095 112.2992 112.4267 112.6188 112.7751 112.9799 113.1608 113.2164 113.4322 113.5590 113.7086 113.7566 113.8848 113.9432 114.1523 114.4701 114.6812 114.7591 114.8656 114.9393 115.0939 115.3354 115.5513 115.7709 116.0711 116.3785 116.5046 116.8092 116.9167 117.1605 117.3439 117.5026 117.6231 117.7488 117.8831 118.0099 118.2603 118.4057 118.4871 118.7709 118.9314 119.1973 119.5705 119.6860 119.9981 120.0310 120.2010 120.2807 120.6992 121.1065 121.5064 121.5355 122.1208 122.3395 122.8544 122.9874 123.2131 123.4518 123.5435 123.9872 124.0732 124.2807 124.7034 124.9145 125.4504 125.8411 126.0729 126.1901 126.3442 126.6687 126.9166 127.1286 127.4299 127.7341 128.0867 128.1186 128.4779 128.6710 128.9788 129.3540 129.5497 129.7035 130.2103 130.3528 130.5580 130.6548 131.0993 131.3523 131.5963 131.7044 132.0763 132.5247 132.6564 132.7574 133.1369 133.2899 133.4337 133.5915 133.9481 134.1715 134.6458 134.7605 135.2103 135.3246 135.5378 136.0136 136.2608 136.3713 136.5233 136.8505 136.9518 137.5306 137.7652 138.2636 138.6597 138.8747 139.0686 139.3743 139.6668 140.0906 140.3280 140.4760 140.6636 140.8589 141.1091 141.3476 141.4230 141.4684 141.6727 141.7923 141.8423 142.3052 142.3655 142.4101 142.5058 142.6512 142.9513 143.0157 143.2312 143.5069 143.6034 143.7879 144.0740 144.1751 144.3714 144.5965 144.7523 144.8128 145.1650 145.5974 145.6675 145.7539 146.0887 146.1551 146.3832 146.5679 146.7849 146.9528 147.0287 147.1925 147.3369 147.4988 148.0656 148.0864 148.2255 148.4944 148.5156 148.6403 148.9303 148.9611 149.1297 149.5028 149.6246 149.9856 150.1354 150.2881 151.0636 151.1679 151.3521 151.6555 151.7032 152.1065 152.3921 152.5690 152.7403 153.1762 153.2736 153.7596 153.7964 153.9466 154.1796 154.4041 154.5213 154.7687 154.8299 155.2144 155.5054 155.5918 155.6905 155.9364 156.2166 156.5928 156.7074 156.8278 157.6122 157.8385 158.3475 158.9396 159.4185 159.8922 160.6093 160.9798 161.1519 161.7356 162.4055 163.2290 163.3666 163.4438 163.9153 163.9473 164.4712 164.7802 165.3271 166.2237 166.5383 167.4884 168.0244 168.3443 168.5546 169.5360 170.4826 170.7449 172.0787 172.2216 172.6396 173.9600 174.4173 175.1567 175.6704 175.9900 176.2568 176.6716 177.0483 178.3174 178.9172 179.1871 179.8324 180.4847 181.3074 181.4443 183.2707 184.5001 184.7773 185.3598 185.4174 185.6625 186.3728 186.8325 187.3149 187.8226 188.1502 188.3639 188.6831 188.9254 189.4565 189.8309 190.2769 190.6624 191.1745 191.6150 191.7284 192.4140 193.0715 193.4156 195.0457 195.4629 196.8140 197.6050 199.6861 200.8532 201.2302 202.1016 204.7266 205.6444 207.1123 208.7234 212.2288 215.8703 218.8599 257.6097 264.2932 277.1767 622.4529 624.4331 630.1002 631.7197 633.5205 634.7061 635.2458 636.2654 640.7889 641.2390 643.9094 645.3761 645.7479 646.8219 647.0661 656.3269 888.3128 892.5171 894.7217 905.4945 1191.1661 1198.1140 1200.6572 1206.0914 1208.0074 1210.0457 1217.0446 -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 O O O O N N N N 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 0.886815 -0.276326 -0.282720 -0.443426 -0.377331 -0.259029 -0.262303 -0.316426 -0.216516 -0.180734 -0.392164 -0.388489 0.079429 0.242247 -0.038901 -0.181962 -0.160201 -0.149996 -0.017836 0.311794 0.304825 -0.243836 0.383920 0.377883 -0.293244 -0.089918 -0.123041 0.123588 0.118755 0.127682 0.128063 0.078171 0.119368 0.196626 0.171545 0.084168 0.081296 0.102211 0.128231 0.127469 0.055648 0.126195 0.103651 0.124724 0.110098 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 O O O O N N N N 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 15.1132 8.2763 8.2827 8.4434 8.3773 8.2590 8.2623 8.3164 7.2165 7.1807 7.3922 7.3885 5.9206 5.7578 6.0389 6.1820 6.1602 6.1500 6.0178 5.6882 5.6952 6.2438 5.6161 5.6221 6.2932 6.0899 6.1230 0.8764 0.8812 0.8723 0.8719 0.9218 0.8806 0.8034 0.8285 0.9158 0.9187 0.8978 0.8718 0.8725 0.9444 0.8738 0.8963 0.8753 0.8899 16.0000 8.0000 8.0000 8.0000 8.0000 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 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 0.8868 -0.2763 -0.2827 -0.4434 -0.3773 -0.2590 -0.2623 -0.3164 -0.2165 -0.1807 -0.3922 -0.3885 0.0794 0.2422 -0.0389 -0.1820 -0.1602 -0.1500 -0.0178 0.3118 0.3048 -0.2438 0.3839 0.3779 -0.2932 -0.0899 -0.1230 0.1236 0.1188 0.1277 0.1281 0.0782 0.1194 0.1966 0.1715 0.0842 0.0813 0.1022 0.1282 0.1275 0.0556 0.1262 0.1037 0.1247 0.1101 6.0851 2.0709 2.0769 2.0375 2.1406 2.1544 2.1489 2.1956 3.0938 3.1445 2.9472 2.9350 3.9349 3.8320 3.9096 3.8792 3.9392 3.9592 3.8535 4.4406 4.2752 3.9641 4.0058 4.0446 3.9324 3.8608 3.8799 1.0153 1.0142 1.0017 1.0006 0.9813 0.9901 1.0816 1.0313 1.0060 1.0137 1.0100 1.0225 0.9988 1.0008 0.9984 0.9954 0.9944 0.9969 6.0851 2.0709 2.0769 2.0375 2.1406 2.1544 2.1489 2.1956 3.0938 3.1445 2.9472 2.9350 3.9349 3.8320 3.9096 3.8792 3.9392 3.9592 3.8535 4.4406 4.2752 3.9641 4.0058 4.0446 3.9324 3.8608 3.8799 1.0153 1.0142 1.0017 1.0006 0.9813 0.9901 1.0816 1.0313 1.0060 1.0137 1.0100 1.0225 0.9988 1.0008 0.9984 0.9954 0.9944 0.9969 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0374 1.8737 2.0182 1.0194 0.8557 1.1039 0.8885 1.2119 0.8757 1.2029 0.8893 2.1124 1.1050 0.8903 1.0687 1.1277 0.9527 1.4456 1.2811 0.1139 1.4872 1.3328 1.3370 1.4788 1.3242 1.3916 0.9763 1.4283 0.9826 1.4402 0.9875 0.9790 0.9804 0.9792 0.9764 0.9907 0.9863 0.9916 1.3962 1.3788 0.9849 0.9864 0.9754 0.9916 0.9774 0.9851 0.9786 0 1 0 3 0 4 0 8 1 12 2 13 2 18 5 22 5 25 6 23 6 26 7 19 8 19 8 33 9 19 9 20 9 34 10 20 10 22 10 33 11 20 11 23 12 13 12 14 13 15 14 16 14 27 15 17 15 28 16 17 16 29 17 30 18 21 18 31 18 32 21 35 21 36 21 37 22 24 23 24 24 38 25 39 25 40 25 41 26 42 26 43 26 44 -0.031128612 -1726.398152123695 -16.59167 13.67579 -2.91588 -4.32827 4.40725 0.07898 14.67349 -13.16682 1.50667 3.28308 8.34493