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 2385.8665465056 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 1.921e-05 Time for diagonalization 0.193 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.168 sec Total time needed 0.364 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1164.99694419 2385.86654651 -3550.86349070 -6328.05687237 2777.19338167 -2325.08298931 1160.08604512 2.00423322 92.000025222657 92.000025222657 184.000050445315 -111.463746990309 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 -525.4827 -524.9016 -523.2872 -523.1638 -394.4152 -393.9514 -392.1013 -283.9101 -283.4614 -281.5838 -281.3581 -281.2986 -281.2719 -281.2453 -281.1432 -280.6829 -280.2252 -280.0590 -279.7959 -279.7770 -279.7654 -279.7215 -279.7019 -279.6873 -279.3213 -33.9820 -33.8432 -32.9334 -31.3416 -31.1861 -29.6642 -27.5203 -25.6119 -25.3706 -25.1754 -24.6587 -24.2144 -23.8563 -23.1469 -22.5166 -22.0621 -20.7443 -20.4612 -19.7975 -19.5952 -19.5137 -18.8340 -18.6257 -18.2888 -18.2027 -18.0023 -17.7834 -17.3764 -16.5814 -16.1603 -16.0331 -15.9319 -15.8937 -15.5190 -15.4741 -15.3284 -15.2368 -15.0492 -14.7930 -14.6806 -14.4672 -14.3122 -14.0558 -14.0182 -13.8318 -13.6637 -13.5608 -13.5438 -13.3947 -13.0609 -13.0359 -12.8311 -12.5645 -12.2562 -12.1092 -11.9150 -11.8297 -11.2490 -11.1407 -10.8760 -10.4198 -10.3873 -10.2353 -9.7092 -9.5479 -9.0708 -8.7907 1.1927 1.8606 2.3522 2.4634 2.7852 3.1331 3.2106 3.3457 3.5568 3.5625 3.7049 3.8778 4.0349 4.1229 4.3192 4.4806 4.4918 4.5892 4.6909 4.7988 4.8892 4.9157 5.0553 5.2127 5.3750 5.4748 5.6163 5.7408 5.8576 6.0415 6.1021 6.2076 6.3729 6.4487 6.5343 6.6195 6.7175 6.7889 7.0699 7.1705 7.2834 7.3330 7.5265 7.6088 7.7848 7.9855 8.1237 8.1517 8.3448 8.3958 8.4736 8.5316 8.7189 8.7711 8.8773 9.0768 9.2509 9.2800 9.4166 9.4419 9.6687 9.7283 9.8387 9.8884 10.1408 10.2899 10.3057 10.3427 10.5192 10.8079 10.9409 11.1427 11.2706 11.4203 11.4790 11.5482 11.7069 11.7479 11.9620 12.0623 12.1120 12.1869 12.2255 12.2607 12.5709 12.6453 12.6875 12.8479 12.9151 13.0359 13.1002 13.2067 13.3351 13.3456 13.3760 13.6108 13.6638 13.7840 13.8288 13.8842 13.9877 13.9973 14.2123 14.3599 14.4722 14.4843 14.5908 14.6398 14.7787 14.8249 14.9436 15.0180 15.0734 15.2740 15.3008 15.3638 15.4118 15.6408 15.6900 15.8535 15.9213 16.0328 16.0880 16.3259 16.3701 16.4936 16.7435 16.7756 16.9427 16.9896 17.1463 17.2145 17.4238 17.5080 17.6468 17.8604 17.9862 18.0746 18.2933 18.3695 18.4126 18.4784 18.6140 18.7246 19.0191 19.0427 19.0995 19.3475 19.3802 19.5893 19.7670 19.8688 19.9978 20.0738 20.2818 20.5054 20.7542 20.8770 21.0076 21.0392 21.2701 21.2799 21.5118 21.6715 21.7333 21.7724 21.9549 22.1503 22.3528 22.5747 22.8537 22.9977 23.0180 23.1531 23.5758 23.7921 23.9700 24.0246 24.1830 24.2373 24.3741 24.6927 24.7787 24.8534 25.0899 25.2113 25.3969 25.6177 25.7318 25.9704 26.1523 26.2552 26.5477 26.5836 26.8021 26.8808 27.0225 27.0945 27.2466 27.4807 27.5725 27.7538 27.9141 28.0590 28.1681 28.4143 28.5670 28.6251 28.7598 28.9617 28.9700 29.1259 29.3030 29.3332 29.4230 29.6006 29.8660 30.0083 30.1047 30.3433 30.4922 30.5533 30.7437 30.8540 30.8757 31.0499 31.1982 31.2468 31.4621 31.5216 31.7248 31.8737 32.0352 32.1402 32.2315 32.3908 32.5906 32.7795 32.9860 33.0530 33.1394 33.2322 33.3156 33.4452 33.5039 33.8386 33.8985 33.9871 34.1286 34.2194 34.3719 34.4430 34.6401 34.7579 35.0446 35.1347 35.3607 35.5040 35.7918 35.8270 36.0210 36.1633 36.1892 36.2710 36.3449 36.5285 36.8805 36.9594 36.9669 37.1589 37.2806 37.3922 37.5614 37.8091 37.9642 38.1823 38.2762 38.4180 38.5676 38.6852 38.8410 39.1182 39.2791 39.5867 39.6047 39.7516 39.8797 40.0016 40.1379 40.3949 40.5336 40.7221 40.8336 41.1422 41.2366 41.3146 41.4909 41.6212 41.7813 41.8301 41.8671 42.0451 42.1816 42.2407 42.4598 42.5709 42.6217 42.6338 42.8175 42.9246 43.1157 43.2185 43.4252 43.5183 43.6756 43.8425 43.8642 43.9770 44.1244 44.2701 44.3746 44.5414 44.7261 44.8061 44.8705 45.0055 45.1905 45.2482 45.4434 45.5058 45.7610 45.9106 46.1565 46.1749 46.3470 46.4847 46.6015 46.8829 46.9991 47.2468 47.4169 47.5279 47.5913 47.9745 48.0054 48.1648 48.4316 48.5860 48.8119 48.9758 49.1526 49.4122 49.4660 49.8703 49.9328 50.0423 50.2780 50.3988 50.7783 50.8098 50.9300 51.1816 51.3849 51.4573 51.5296 52.0455 52.2296 52.5998 52.9900 53.1459 53.3786 53.5842 53.7574 53.9538 54.2905 54.3658 54.8164 55.1238 55.3544 55.3923 55.9434 56.2052 56.3909 56.5876 56.9392 57.1498 57.4657 57.5417 57.8389 57.9277 58.0352 58.2442 58.4890 58.6602 58.8474 58.9883 59.0528 59.3135 59.9358 60.0591 60.1991 60.3387 60.6091 60.9542 60.9797 61.4006 61.4351 61.8990 62.1627 62.5450 62.8919 63.1677 63.3033 63.6583 63.7795 63.9478 64.1565 64.2926 64.3827 64.8307 65.2199 65.7184 65.8756 66.2307 66.3883 66.7260 66.9339 67.0775 67.3486 67.5681 67.7762 67.8380 68.5139 68.6188 68.8609 69.0153 69.3463 69.3957 70.0255 70.5180 70.8433 71.3348 71.4779 71.5747 71.7372 72.0425 72.2714 72.5050 72.6304 72.7531 73.1171 73.1744 73.2205 73.5102 73.7328 74.0549 74.2743 74.3698 74.4978 74.5926 75.1870 75.2555 75.3753 75.4856 75.6089 75.7251 75.9834 76.2596 76.3501 76.7729 76.8369 77.0761 77.1913 77.3225 77.4274 77.7203 77.8804 78.0886 78.3639 78.5243 78.5614 78.8489 78.9337 79.0148 79.1912 79.4208 79.5486 79.5887 79.7933 79.8550 80.1172 80.2287 80.3327 80.4874 80.5589 80.8963 80.9727 81.0234 81.2769 81.4103 81.6197 81.7507 81.9339 82.2031 82.3074 82.5781 82.6483 82.7660 82.9386 83.0257 83.0304 83.3030 83.3315 83.5343 83.7569 83.8347 83.9442 84.0240 84.1284 84.3368 84.4274 84.8187 84.8647 85.0146 85.2353 85.2691 85.3446 85.5202 85.7838 85.9267 86.0898 86.1962 86.2884 86.3252 86.4543 86.6854 86.8567 86.8849 87.0509 87.2250 87.3496 87.4025 87.4856 87.8599 87.9144 88.0633 88.0918 88.2396 88.2918 88.4441 88.7185 88.8264 88.8997 89.0891 89.1586 89.3391 89.3899 89.4460 89.6965 89.7796 89.8585 90.0021 90.1052 90.1963 90.3588 90.3813 90.4368 90.5794 90.8501 90.8629 91.0882 91.1697 91.4289 91.4617 91.5243 91.5575 91.7567 91.9557 92.0039 92.1232 92.2261 92.3192 92.4741 92.5637 92.7552 93.0162 93.1122 93.4184 93.5081 93.5518 93.6372 93.8629 93.9615 94.3021 94.4957 94.5698 94.7417 94.8841 95.0818 95.1399 95.4091 95.4612 95.5747 95.9150 95.9835 96.1953 96.6496 96.7103 96.8567 96.9067 97.1639 97.2297 97.2959 97.5812 97.6521 97.8035 97.9296 98.1003 98.2289 98.3316 98.5386 98.8052 98.8280 98.9460 99.1274 99.3769 99.5502 99.8947 99.9764 100.0551 100.2687 100.4140 100.6071 100.7132 100.9257 101.0007 101.2335 101.2359 101.4608 101.5307 101.8319 101.9379 102.0229 102.2301 102.4396 102.6263 102.8671 102.9054 103.0016 103.2232 103.2373 103.5187 103.5882 103.7086 104.0115 104.0734 104.1708 104.4566 104.7554 104.8254 104.9763 105.0628 105.0661 105.3544 105.4884 105.6035 105.7796 105.8350 106.0088 106.1692 106.3947 106.6383 106.6986 106.9547 107.0475 107.2402 107.3860 107.4674 107.7228 108.0588 108.1231 108.2955 108.3529 108.5976 108.7506 108.9622 109.0725 109.2620 109.3832 109.5847 109.6174 110.0122 110.0683 110.2302 110.3673 110.4352 110.6603 110.8896 111.0002 111.1315 111.3677 111.5796 111.6674 111.7545 111.9714 112.1974 112.3479 112.5488 112.6422 112.7116 112.8776 113.1199 113.4750 113.4792 113.5514 113.6544 113.9519 113.9889 114.2629 114.5660 114.7227 114.8133 114.9488 115.1454 115.2591 115.3930 115.6806 115.7993 115.9483 116.0282 116.3982 116.6513 116.7939 116.9449 117.0066 117.1835 117.4587 117.8508 117.9564 118.2759 118.4643 118.6700 118.9075 119.0037 119.1086 119.1448 119.3814 119.6067 119.7635 119.9808 120.0531 120.3062 120.4080 120.6792 120.9710 121.0464 121.1493 121.4440 121.5174 121.7720 121.9325 122.0001 122.1179 122.3128 122.3875 122.6632 122.9708 123.1411 123.2934 123.4229 123.6167 123.7992 123.8396 124.3672 124.7113 124.8572 125.4526 125.5741 125.9636 126.3186 126.7073 126.8093 127.0962 127.5183 127.5538 127.7466 127.9500 128.1649 128.2185 128.4136 128.4759 128.6385 129.1499 129.6027 129.7519 130.0541 130.2717 130.4145 130.5880 130.6860 130.9731 131.2802 131.4308 131.6040 131.7775 132.4770 132.6513 132.8898 133.2842 133.3679 133.5152 133.5955 134.0728 134.3627 134.7329 134.8386 134.8889 135.1096 135.4139 135.4687 135.5629 135.7608 135.9933 136.3076 136.4835 136.8123 136.9147 137.3661 137.5729 137.8724 138.2356 138.2428 138.4184 138.7933 138.8493 139.1251 139.4758 139.6243 139.8199 140.0998 140.4248 140.6109 140.8862 141.1069 141.3023 141.5832 142.0851 142.2294 142.4112 142.5539 142.8553 143.2217 143.3505 143.6269 143.7477 143.9902 144.1222 144.2039 144.4731 144.6478 144.6920 145.0489 145.1402 145.3094 145.4030 145.4977 145.7118 146.1115 146.2141 146.3754 146.7986 147.0275 147.3695 147.5490 147.6906 148.3442 148.6869 148.7157 148.8913 149.1077 149.1747 149.6443 149.9382 150.0212 150.3623 150.3912 150.6335 150.7974 151.0348 151.2844 151.3901 151.6820 151.9259 151.9959 152.1668 152.3039 152.5696 152.8321 153.0809 153.3636 153.5771 153.6420 153.7873 153.9614 154.1743 154.2875 154.4475 154.9197 155.0145 155.4292 155.8360 155.9052 156.3169 156.5420 156.7085 157.0078 157.2789 157.3819 157.4645 157.8710 158.2873 158.5453 158.5542 158.9559 159.1015 159.3925 159.4670 160.3948 161.1824 161.4642 161.7795 162.6363 162.9430 163.1535 163.8914 164.2167 164.6494 164.9666 165.6648 166.2306 166.4621 167.3034 169.2678 169.8832 170.2467 171.0750 171.5489 173.1462 173.4421 174.7840 175.3037 176.0755 176.2805 177.4297 177.6446 178.2843 179.7264 181.0885 181.7542 183.3469 184.3272 185.9766 187.4278 188.1703 188.4505 189.3195 189.7611 190.3868 190.5178 193.0248 193.8970 194.6637 196.4511 196.8486 198.9153 199.6427 202.1778 204.9552 205.3370 208.1345 624.3059 626.8526 630.2016 634.7068 636.2434 637.5669 638.4752 639.6320 641.3360 641.7519 642.2133 644.3474 645.2755 646.0132 646.2955 646.9890 647.3497 652.7583 883.7527 902.1704 904.8442 1201.2856 1202.4488 1208.7349 1212.3945 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 -0.257037 -0.250299 -0.330678 -0.364044 -0.133881 0.003031 -0.295715 0.030583 -0.073174 -0.110992 0.246027 0.331299 -0.272100 0.186839 -0.029974 -0.134742 -0.240158 -0.038532 -0.180374 0.044897 -0.159017 -0.002840 -0.078209 -0.170383 -0.211337 0.115626 0.077911 0.087277 0.129329 0.126096 0.071443 0.083474 0.104205 0.102448 0.115302 0.084987 0.089488 0.152306 0.082962 0.056844 0.178015 0.138567 0.140341 0.139602 0.132118 0.103997 0.099909 0.078565 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 8.2570 8.2503 8.3307 8.3640 7.1339 6.9970 7.2957 5.9694 6.0732 6.1110 5.7540 5.6687 6.2721 5.8132 6.0300 6.1347 6.2402 6.0385 6.1804 5.9551 6.1590 6.0028 6.0782 6.1704 6.2113 0.8844 0.9221 0.9127 0.8707 0.8739 0.9286 0.9165 0.8958 0.8976 0.8847 0.9150 0.9105 0.8477 0.9170 0.9432 0.8220 0.8614 0.8597 0.8604 0.8679 0.8960 0.9001 0.9214 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 -0.2570 -0.2503 -0.3307 -0.3640 -0.1339 0.0030 -0.2957 0.0306 -0.0732 -0.1110 0.2460 0.3313 -0.2721 0.1868 -0.0300 -0.1347 -0.2402 -0.0385 -0.1804 0.0449 -0.1590 -0.0028 -0.0782 -0.1704 -0.2113 0.1156 0.0779 0.0873 0.1293 0.1261 0.0714 0.0835 0.1042 0.1024 0.1153 0.0850 0.0895 0.1523 0.0830 0.0568 0.1780 0.1386 0.1403 0.1396 0.1321 0.1040 0.0999 0.0786 2.1072 2.3053 2.1675 2.1339 2.9911 3.2509 3.1037 3.9309 3.8700 3.9434 4.3101 4.2729 3.9348 3.4327 3.8737 3.8632 3.9768 3.8398 3.8968 4.0369 3.9170 3.9179 4.0608 3.8907 3.9754 0.9993 1.0233 1.0212 1.0123 0.9998 1.0036 1.0065 1.0084 0.9956 1.0141 1.0200 1.0248 1.0196 1.0182 1.0193 0.9915 1.0101 1.0041 1.0027 1.0086 1.0083 1.0092 1.0176 2.1072 2.3053 2.1675 2.1339 2.9911 3.2509 3.1037 3.9309 3.8700 3.9434 4.3101 4.2729 3.9348 3.4327 3.8737 3.8632 3.9768 3.8398 3.8968 4.0369 3.9170 3.9179 4.0608 3.8907 3.9754 0.9993 1.0233 1.0212 1.0123 0.9998 1.0036 1.0065 1.0084 0.9956 1.0141 1.0200 1.0248 1.0196 1.0182 1.0193 0.9915 1.0101 1.0041 1.0027 1.0086 1.0083 1.0092 1.0176 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.1816 0.8455 1.0338 1.1294 2.0504 1.9792 0.8662 0.8718 1.2124 1.0001 1.0818 1.1720 1.7084 1.3223 0.9759 0.9822 0.9730 0.9215 0.9844 0.9869 0.8604 1.0022 1.0392 0.9933 0.9971 0.9980 1.5934 0.9614 0.9871 0.9948 0.9107 0.9942 1.0037 1.2674 0.9642 0.9460 0.9966 0.9957 1.6862 0.9542 0.9742 1.6716 0.9717 0.9800 0.9857 1.9311 0.9803 0.9966 1.0003 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 -0.029537547 -1165.026481741240 4.69553 -5.77276 -1.07724 -8.48831 8.58158 0.09327 9.47692 -8.85066 0.62626 1.24953 3.17606