Orca 4.2.1 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 46 47 O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/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 1478 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 184 Dim 1097 ENuc 2409.7906598456 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 1.778e-05 Time for diagonalization 0.188 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.131 sec Total time needed 0.322 sec 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/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 8 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1164.99808570 2409.79065985 -3574.78874555 -6375.96551174 2801.17676619 -2325.08443538 1160.08634968 2.00423394 92.000200028373 92.000200028373 184.000400056746 -111.465141878746 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.4458 -524.8366 -523.2097 -523.1713 -394.4498 -393.9461 -392.1354 -283.9272 -283.3638 -281.5592 -281.3179 -281.2560 -281.2340 -281.2080 -281.1103 -280.7017 -280.2479 -280.0355 -279.8740 -279.7695 -279.7609 -279.7314 -279.7056 -279.7012 -279.4004 -33.9501 -33.7716 -32.9520 -31.2553 -31.1996 -29.6510 -27.5470 -25.6595 -25.3850 -25.1557 -24.6386 -24.1630 -23.8795 -23.1388 -22.5100 -22.0435 -20.7594 -20.2889 -19.7610 -19.6038 -19.4471 -18.8292 -18.7833 -18.4242 -18.1401 -17.9103 -17.7686 -17.4035 -16.5068 -16.3901 -16.0361 -15.9773 -15.7324 -15.5303 -15.4655 -15.2904 -15.0964 -14.9394 -14.7848 -14.6662 -14.5921 -14.2943 -14.1187 -14.0377 -13.8450 -13.7132 -13.6014 -13.4834 -13.2752 -13.0563 -12.9238 -12.6434 -12.5552 -12.3551 -12.2270 -12.0498 -11.6519 -11.2581 -11.0835 -10.8295 -10.4282 -10.3741 -10.2660 -9.6875 -9.6501 -9.0902 -8.7611 1.1437 1.8650 2.2591 2.4053 2.7899 3.1881 3.2206 3.3952 3.5176 3.5430 3.7627 3.8550 3.9840 4.1312 4.3397 4.4839 4.6110 4.6748 4.7295 4.7979 4.8393 4.9679 5.1575 5.4035 5.4536 5.5334 5.6745 5.7533 5.8662 5.9753 6.1303 6.3155 6.4534 6.4815 6.4920 6.6896 6.7313 7.0642 7.2016 7.2266 7.3042 7.3977 7.5218 7.6072 7.8034 7.9154 8.0806 8.2486 8.3182 8.4043 8.4916 8.5745 8.7010 8.7787 8.9493 8.9967 9.2333 9.3129 9.4658 9.6433 9.6778 9.7572 9.7723 9.9392 10.1937 10.2285 10.3769 10.6164 10.7867 10.8174 11.1587 11.3002 11.3228 11.4640 11.6241 11.6313 11.7939 11.9130 11.9857 12.1289 12.1714 12.2989 12.3755 12.5503 12.5769 12.6565 12.8662 12.9156 13.0412 13.1313 13.1619 13.2065 13.2839 13.4058 13.4257 13.5649 13.7375 13.7628 13.8806 14.0039 14.0692 14.1015 14.1772 14.3215 14.3500 14.4319 14.5246 14.6209 14.6751 14.8443 14.8997 15.0083 15.0435 15.0858 15.3451 15.4840 15.6106 15.7333 15.7944 15.8522 15.9847 16.2076 16.2606 16.3225 16.4816 16.5559 16.7697 16.8192 16.9732 17.0670 17.2489 17.3666 17.4735 17.5682 17.7819 17.9142 17.9690 18.1583 18.2386 18.3824 18.5027 18.6283 18.8297 18.9590 19.0639 19.1159 19.2218 19.3712 19.5057 19.7315 19.8306 19.9732 20.0985 20.2650 20.2998 20.6086 20.6902 20.9680 21.0822 21.3382 21.3403 21.5745 21.6244 21.7252 21.8167 22.0941 22.1621 22.4691 22.6667 22.7403 22.8703 22.9902 23.1169 23.2784 23.3813 23.8925 23.9985 24.1622 24.3696 24.4297 24.5918 24.8290 24.8815 25.0208 25.1482 25.2916 25.4876 25.6794 25.7535 26.0261 26.0996 26.2408 26.3586 26.6550 26.7268 26.9172 27.1930 27.2138 27.2853 27.5210 27.5918 27.8781 27.9816 28.1272 28.3097 28.4599 28.5595 28.6330 28.8269 28.9648 29.0626 29.2937 29.3419 29.5203 29.6081 29.6991 29.9342 30.0972 30.1783 30.2205 30.4613 30.5827 30.6813 30.8468 30.8538 31.0041 31.0801 31.3539 31.5934 31.7083 31.8125 31.8598 31.9501 32.2005 32.3539 32.4001 32.4934 32.6297 32.9396 32.9679 33.1604 33.2719 33.3895 33.5193 33.6354 33.6977 33.9243 34.0403 34.1059 34.2622 34.3256 34.5768 34.7126 34.8349 35.0358 35.1466 35.3738 35.4186 35.6524 35.7938 35.8025 36.2050 36.4457 36.5323 36.5943 36.7793 36.9462 36.9793 37.1391 37.2086 37.3275 37.5666 37.7496 37.8431 37.9113 38.1851 38.2246 38.3098 38.7770 38.8150 38.9073 39.1576 39.3680 39.4692 39.6055 39.8822 39.9274 40.3326 40.4657 40.5018 40.7292 40.7610 40.9069 41.0913 41.2664 41.3098 41.5486 41.6478 41.7772 41.8187 41.9529 42.1838 42.2181 42.4099 42.5386 42.6315 42.7306 42.8073 42.8920 43.0670 43.1562 43.4011 43.5076 43.7873 43.8356 43.9095 44.0764 44.1617 44.3068 44.3904 44.6085 44.7342 44.7968 44.9749 45.0682 45.1792 45.3333 45.5960 45.7748 45.8830 46.0619 46.2080 46.2472 46.4211 46.5051 46.8825 47.0439 47.1489 47.3125 47.3870 47.5854 47.8900 47.9320 48.0753 48.1438 48.2761 48.4749 48.5736 48.8966 48.9707 49.2702 49.4196 49.5507 49.9406 50.0650 50.3254 50.4210 50.7589 50.9566 51.0442 51.2310 51.3753 51.5514 51.8490 52.0415 52.3658 52.6047 52.6896 52.8053 53.1604 53.3041 53.6191 53.8059 54.1495 54.3402 54.6744 54.8596 55.1281 55.3903 55.8164 55.9964 56.2142 56.6282 56.7903 57.0697 57.3421 57.3776 57.6552 57.7367 57.8503 57.9752 58.0210 58.5620 58.6622 58.7889 59.0316 59.1754 59.4825 59.9330 60.0391 60.1824 60.3315 60.5868 60.6639 60.9622 61.1786 61.5556 61.9039 62.3299 63.0695 63.0798 63.2076 63.4917 63.9053 63.9867 64.0611 64.2813 64.4697 64.5735 64.9592 65.3274 65.5240 65.7642 66.1610 66.2940 66.8081 67.0234 67.0646 67.3120 67.6204 67.8640 68.1597 68.4767 68.7306 69.1410 69.1442 69.6817 69.7929 70.2935 70.4780 70.8627 71.1730 71.2669 71.4855 71.6939 72.0633 72.1270 72.4213 72.5073 72.7870 72.9546 73.0977 73.3847 73.5667 73.8266 74.0740 74.1786 74.5280 74.6007 74.9049 75.0924 75.1894 75.3172 75.5622 75.6201 75.9096 76.1576 76.5050 76.6597 76.9860 77.0788 77.1265 77.2559 77.4890 77.6708 77.6940 77.9212 78.1012 78.2046 78.5420 78.6058 78.7390 79.0948 79.1782 79.3138 79.3650 79.4642 79.6618 79.7983 79.9626 80.0930 80.2158 80.2919 80.3501 80.6969 81.0505 81.2318 81.3898 81.4382 81.5943 81.7552 81.8949 82.0326 82.1337 82.2961 82.4248 82.7387 82.8746 82.9293 83.2572 83.3931 83.4194 83.5014 83.6828 83.7917 83.9908 84.0387 84.2183 84.3448 84.4186 84.6638 84.7979 84.9468 85.0497 85.1738 85.3981 85.4971 85.5582 85.6679 85.8767 85.9904 86.0968 86.2614 86.2941 86.4112 86.5208 86.6641 87.0163 87.0630 87.2510 87.3401 87.6428 87.8013 87.9229 87.9589 88.0727 88.1933 88.3071 88.4053 88.5552 88.7095 88.8579 88.9385 89.0721 89.1519 89.2182 89.4487 89.5036 89.6863 89.7923 89.9575 90.0831 90.1721 90.2401 90.3666 90.4662 90.7506 90.7857 90.9331 91.0886 91.1066 91.2107 91.3289 91.5233 91.6426 91.8800 91.9481 92.0169 92.0517 92.2044 92.2912 92.4953 92.6518 92.6912 92.7946 93.0443 93.1498 93.3865 93.5246 93.6016 93.7663 93.8597 94.0848 94.2232 94.5258 94.5814 94.6708 95.0105 95.0745 95.2548 95.4952 95.6775 95.9013 96.1574 96.2682 96.4916 96.5912 96.6565 96.8130 97.0577 97.1595 97.3102 97.3984 97.6229 97.6560 97.7247 97.9037 98.1071 98.1354 98.4480 98.5779 98.6120 98.8789 98.9961 99.3219 99.4412 99.6589 99.7893 99.9974 100.1520 100.4799 100.5242 100.5523 100.8637 101.0161 101.0235 101.1519 101.3781 101.5823 101.7083 101.9999 102.1266 102.1855 102.4717 102.5470 102.7876 103.0141 103.0460 103.1096 103.3398 103.4276 103.5855 103.7518 103.8185 104.0062 104.1815 104.2332 104.5255 104.6988 104.8526 104.8759 105.0042 105.1094 105.4025 105.5067 105.6395 105.8273 105.8950 106.0197 106.1059 106.1942 106.3102 106.5250 106.8321 106.9458 107.1783 107.2713 107.5390 107.6148 107.8584 107.9097 108.2442 108.2884 108.5509 108.6956 109.0172 109.1123 109.2562 109.4204 109.5011 109.5697 109.7788 109.8687 110.1457 110.3956 110.5277 110.7133 110.9949 111.1135 111.2899 111.3976 111.5491 111.6683 111.9732 112.0554 112.3579 112.5079 112.5981 112.7185 112.8878 113.0319 113.1504 113.4138 113.5123 113.7931 113.9999 114.1955 114.2714 114.4223 114.6766 114.7061 114.7674 114.9070 115.0902 115.3975 115.6308 115.7438 115.8803 116.1715 116.2742 116.6184 116.7576 116.8428 117.2113 117.3270 117.5026 117.5544 118.0959 118.3249 118.4077 118.5180 118.7755 118.9247 119.0669 119.2523 119.3741 119.4874 119.5342 119.8479 120.2019 120.2854 120.4397 120.5200 120.6903 120.9189 120.9737 121.1602 121.2145 121.4990 121.8198 121.8844 122.1941 122.3421 122.4728 122.8802 122.9677 123.3697 123.4100 123.4984 123.7510 123.8354 124.0131 124.2840 124.4942 124.7512 124.9431 125.3235 125.5949 125.8350 126.1354 126.6042 126.7327 126.8780 126.9525 127.5590 127.7253 127.9807 128.1706 128.3164 128.3685 128.6398 128.9907 129.3868 129.5830 129.7035 130.0218 130.3255 130.4643 130.6506 130.7875 131.2023 131.3303 131.4418 131.8414 132.2369 132.5722 132.8287 132.9385 133.2438 133.5314 133.5868 133.7142 134.0774 134.1996 134.3454 134.5639 134.7240 134.9018 135.2412 135.2904 135.5591 135.6925 136.0358 136.1247 136.3196 136.5044 136.8573 137.3007 137.8127 138.1305 138.2236 138.3796 138.7186 138.9102 139.1140 139.2445 139.3972 139.6337 139.8593 140.1541 140.3219 140.4607 140.9457 141.0105 141.3297 141.5567 141.9433 142.1287 142.4208 142.5034 142.5804 142.9567 143.3734 143.4917 143.8221 143.9060 144.1072 144.2136 144.4897 144.5725 144.8701 144.9490 145.2518 145.3611 145.4653 145.5915 145.8709 146.1424 146.5367 146.9342 146.9579 147.3895 147.5296 147.5680 147.9414 148.6177 148.7781 148.8003 148.9399 149.1751 149.5419 149.6559 149.9126 150.1283 150.3213 150.3803 150.6749 150.8452 150.9560 151.3259 151.3668 151.5735 151.7634 151.9738 152.0060 152.4601 152.7529 152.8444 153.1900 153.4287 153.4715 153.7219 153.7598 154.0480 154.3293 154.4281 154.7229 155.0046 155.1151 155.2367 155.5764 156.1822 156.4664 156.5686 156.7419 156.9278 157.2943 157.5350 157.7334 158.0718 158.3137 158.5092 158.7723 158.9116 159.1262 159.5185 159.5946 160.4191 161.2351 161.5453 161.8916 162.7415 163.0312 163.3369 164.0895 164.2681 164.9926 165.1617 166.1892 166.3601 166.9264 167.2728 169.0375 169.9097 170.3789 171.1114 171.6692 173.0174 173.2319 174.6807 174.8950 175.8903 176.1804 177.0397 177.5601 178.3435 179.7440 180.2446 181.9243 183.1394 184.2948 185.7835 187.7756 188.2630 188.5063 189.3836 189.7292 190.5096 190.9998 192.8742 193.6722 194.1490 196.1802 196.8164 198.9828 199.6725 202.1659 205.1645 206.4517 208.1684 624.5784 627.7293 630.1761 634.5914 636.4747 637.7928 638.8819 639.9150 641.1769 641.7490 642.6862 645.0341 645.6261 646.3512 646.4418 647.0330 647.3952 652.9652 883.9150 902.0558 904.8631 1201.3753 1202.2567 1209.2117 1213.4493 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.260439 -0.250198 -0.324570 -0.369690 -0.135551 0.003521 -0.300196 0.027083 -0.073527 -0.111899 0.253137 0.325982 -0.275269 0.210157 -0.048059 -0.140068 -0.275713 -0.056188 -0.181114 0.033085 -0.150798 0.001223 -0.078169 -0.196666 -0.196823 0.117433 0.078785 0.086731 0.129065 0.125882 0.071061 0.083973 0.104925 0.119233 0.124078 0.084557 0.080419 0.152931 0.074600 0.092520 0.182722 0.152641 0.144911 0.138622 0.132092 0.104070 0.104434 0.085066 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 8.2604 8.2502 8.3246 8.3697 7.1356 6.9965 7.3002 5.9729 6.0735 6.1119 5.7469 5.6740 6.2753 5.7898 6.0481 6.1401 6.2757 6.0562 6.1811 5.9669 6.1508 5.9988 6.0782 6.1967 6.1968 0.8826 0.9212 0.9133 0.8709 0.8741 0.9289 0.9160 0.8951 0.8808 0.8759 0.9154 0.9196 0.8471 0.9254 0.9075 0.8173 0.8474 0.8551 0.8614 0.8679 0.8959 0.8956 0.9149 8.0000 8.0000 8.0000 8.0000 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 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 -0.2604 -0.2502 -0.3246 -0.3697 -0.1356 0.0035 -0.3002 0.0271 -0.0735 -0.1119 0.2531 0.3260 -0.2753 0.2102 -0.0481 -0.1401 -0.2757 -0.0562 -0.1811 0.0331 -0.1508 0.0012 -0.0782 -0.1967 -0.1968 0.1174 0.0788 0.0867 0.1291 0.1259 0.0711 0.0840 0.1049 0.1192 0.1241 0.0846 0.0804 0.1529 0.0746 0.0925 0.1827 0.1526 0.1449 0.1386 0.1321 0.1041 0.1044 0.0851 2.1219 2.3117 2.1764 2.1228 2.9899 3.2504 3.1062 3.9260 3.8646 3.9369 4.3173 4.2751 3.9345 3.4009 3.8366 3.8911 3.9666 3.8606 3.8971 4.0280 3.9072 3.9281 4.0664 3.8839 3.9542 1.0014 1.0228 1.0192 1.0107 0.9988 1.0033 1.0065 1.0083 1.0032 1.0120 1.0195 1.0150 1.0194 1.0268 1.0066 0.9898 1.0006 1.0017 1.0026 1.0087 1.0089 1.0080 1.0158 2.1219 2.3117 2.1764 2.1228 2.9899 3.2504 3.1062 3.9260 3.8646 3.9369 4.3173 4.2751 3.9345 3.4009 3.8366 3.8911 3.9666 3.8606 3.8971 4.0280 3.9072 3.9281 4.0664 3.8839 3.9542 1.0014 1.0228 1.0192 1.0107 0.9988 1.0033 1.0065 1.0083 1.0032 1.0120 1.0195 1.0150 1.0194 1.0268 1.0066 0.9898 1.0006 1.0017 1.0026 1.0087 1.0089 1.0080 1.0158 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.1989 0.8375 1.0395 1.1332 2.0578 1.9612 0.8637 0.8692 1.2173 1.0070 1.0850 1.1623 1.7099 1.3219 0.9721 0.9787 0.9820 0.9194 0.9843 0.9882 0.8564 1.0014 1.0383 0.9935 0.9984 0.9976 1.5703 0.9585 0.9912 0.9821 0.9177 0.9992 1.0051 1.2685 0.9643 0.9393 1.0071 0.9920 1.6924 0.9502 0.9705 1.6735 0.9697 0.9787 0.9853 1.9134 0.9860 0.9923 1.0017 0 10 0 14 1 13 1 21 2 10 3 11 4 7 4 9 4 11 5 11 5 18 5 19 6 19 6 22 7 8 7 10 7 25 8 12 8 26 8 27 9 13 9 28 9 29 12 30 12 31 12 32 13 16 14 15 14 33 14 34 15 17 15 35 15 36 16 20 16 37 17 23 17 38 17 39 18 22 18 40 19 41 20 21 20 42 21 43 22 44 23 24 23 45 24 46 24 47 -0.030448242 -1165.028533943616 3.46476 -4.42228 -0.95752 -6.63270 6.66762 0.03492 7.89230 -7.36928 0.52302 1.09161 2.77465