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 2399.6694605873 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 1.849e-05 Time for diagonalization 0.186 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.141 sec Total time needed 0.329 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1164.99605577 2399.66946059 -3564.66551635 -6355.73383406 2791.06831771 -2325.07563978 1160.07958401 2.00423805 92.000208619410 92.000208619410 184.000417238820 -111.464614738719 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 -525.4228 -524.8572 -523.2415 -523.1864 -394.4620 -393.9471 -392.1571 -283.9327 -283.3916 -281.5463 -281.3412 -281.2433 -281.2432 -281.2258 -281.0889 -280.7296 -280.2690 -280.0500 -279.8574 -279.8188 -279.7553 -279.7095 -279.6913 -279.5407 -279.4001 -33.9345 -33.7933 -32.9632 -31.2844 -31.2216 -29.6577 -27.5614 -25.6808 -25.3782 -25.1393 -24.6157 -24.1172 -23.9018 -22.9894 -22.5215 -22.0941 -20.7110 -20.5827 -19.6424 -19.6093 -19.5129 -18.7823 -18.7171 -18.4100 -18.1634 -17.8040 -17.6821 -17.4965 -16.5445 -16.3786 -16.0271 -15.9368 -15.7784 -15.7199 -15.3882 -15.2644 -15.1937 -14.8515 -14.8014 -14.5612 -14.3506 -14.3427 -14.1870 -14.0650 -13.8083 -13.6870 -13.6163 -13.4422 -13.3127 -13.0263 -12.9164 -12.7520 -12.4910 -12.3363 -12.2530 -11.9787 -11.6843 -11.2908 -11.0768 -10.8221 -10.4432 -10.3526 -10.2837 -9.6931 -9.6103 -9.1084 -8.7410 1.1168 1.8902 2.3043 2.4032 2.7484 3.1378 3.2638 3.4392 3.5316 3.5826 3.7160 3.8056 4.0525 4.1217 4.2324 4.5283 4.5533 4.5873 4.7241 4.8159 4.9980 5.0932 5.1422 5.3895 5.4551 5.5196 5.6889 5.7800 5.8793 6.1167 6.2096 6.2360 6.3228 6.4400 6.5694 6.7290 6.8369 6.9869 7.1395 7.2614 7.3746 7.4412 7.5060 7.5792 7.8386 7.9341 8.0590 8.1172 8.2314 8.3965 8.4324 8.4737 8.6514 8.7690 9.0103 9.1332 9.2438 9.4026 9.4539 9.4983 9.6020 9.7828 9.8635 9.9007 10.0229 10.2028 10.2776 10.4961 10.5871 10.8233 11.0222 11.1323 11.3232 11.3804 11.5615 11.6381 11.6911 11.7751 11.9172 11.9898 12.2042 12.3390 12.3984 12.4150 12.5289 12.5483 12.6791 12.8610 12.9211 12.9741 13.1051 13.2879 13.3557 13.4592 13.5198 13.5452 13.6177 13.8042 13.8327 13.9454 13.9953 14.0319 14.2128 14.2421 14.2975 14.4199 14.4846 14.6193 14.6605 14.8025 14.9568 15.0334 15.1686 15.3203 15.3506 15.5053 15.6187 15.7329 15.8223 15.8937 16.0456 16.0868 16.1982 16.2994 16.4931 16.5576 16.6275 16.7816 16.9563 17.0541 17.1329 17.3757 17.4519 17.6002 17.7781 17.8877 17.9419 18.0873 18.1288 18.3379 18.4046 18.5449 18.6921 18.7095 18.8523 18.8983 19.1832 19.3821 19.4882 19.5384 19.8177 20.0516 20.1198 20.2613 20.4249 20.5004 20.6525 20.8545 20.9042 21.1203 21.2732 21.4982 21.6367 21.8061 21.8814 22.0354 22.1757 22.3850 22.4349 22.4427 22.6840 22.8959 23.2112 23.3691 23.4762 23.7187 23.9185 24.1021 24.2246 24.3172 24.4040 24.5052 24.7310 24.9172 25.0999 25.2785 25.4264 25.6531 25.7365 26.0579 26.1066 26.2490 26.4561 26.6983 26.8828 27.0437 27.1665 27.3975 27.4644 27.5923 27.7733 27.8516 27.9184 28.1506 28.3407 28.4279 28.6935 28.7063 28.7977 28.8611 28.9802 29.2122 29.2312 29.3730 29.4422 29.7460 29.9162 29.9743 30.0536 30.3212 30.4268 30.5221 30.7468 30.8550 30.9444 31.0227 31.2529 31.4040 31.4211 31.6027 31.8495 32.0486 32.1483 32.2532 32.3656 32.4197 32.4473 32.6143 32.7453 32.8799 32.9897 33.2300 33.3703 33.4042 33.6100 33.7538 33.9979 34.0521 34.3149 34.4018 34.5651 34.7086 34.9342 35.0486 35.1104 35.2521 35.4054 35.4174 35.4866 35.8127 35.9338 36.1185 36.3277 36.3948 36.6487 36.7142 36.8272 36.9366 37.0141 37.1466 37.3119 37.6055 37.7682 37.8161 37.9883 38.2219 38.3946 38.5470 38.7349 38.8976 39.0281 39.1637 39.3210 39.4580 39.6379 39.7705 39.9127 40.0728 40.1152 40.2875 40.6066 40.7451 40.8671 41.0282 41.1909 41.2170 41.2660 41.6135 41.7245 41.7428 41.9109 42.0957 42.1633 42.3215 42.4164 42.6116 42.7963 42.8186 42.9967 43.1156 43.1726 43.4208 43.5784 43.7476 43.8370 43.9088 44.0144 44.2003 44.2959 44.4951 44.5672 44.6864 44.8952 44.9012 45.0561 45.2491 45.4040 45.4506 45.5358 45.6662 45.9271 45.9835 46.0925 46.4144 46.4898 46.6733 46.7461 46.9067 46.9247 47.1020 47.2881 47.3992 47.7140 47.8167 48.0580 48.1962 48.4292 48.5538 48.9457 49.0713 49.4081 49.4594 49.6287 49.8908 50.1451 50.2980 50.3410 50.5049 50.8358 51.1474 51.4075 51.4732 51.5565 52.1326 52.2506 52.3965 52.5656 52.6338 52.9422 53.2268 53.3652 53.6634 53.7698 53.9730 54.1616 54.3971 54.7110 55.0487 55.3036 55.5493 55.8718 56.1885 56.4945 56.6229 56.8547 57.0963 57.1863 57.5495 57.7557 57.8157 58.1734 58.2491 58.4274 58.5720 58.8196 58.9993 59.1741 59.4024 59.7046 59.8843 60.1233 60.2419 60.7286 60.7981 61.0075 61.2320 61.5057 61.9068 62.2390 62.6456 63.1300 63.2580 63.5369 63.5818 64.0089 64.0934 64.2284 64.3427 64.6064 64.8367 65.3193 65.3983 65.7143 65.8773 66.3812 66.6540 66.8464 67.0893 67.2943 67.3129 67.6773 68.1608 68.4796 68.8440 69.2136 69.2835 69.8260 70.1714 70.3510 70.5631 70.9735 71.1096 71.2334 71.5322 71.9107 72.0243 72.2657 72.5037 72.7283 72.8370 72.9585 73.0627 73.2067 73.4608 73.6740 73.9229 73.9940 74.4094 74.4764 74.8334 75.1226 75.1852 75.3426 75.4568 75.7643 75.9120 76.0187 76.1109 76.3168 76.4788 76.6481 76.8104 77.0847 77.2025 77.5035 77.6323 77.8922 78.0749 78.2098 78.3297 78.5220 78.6806 78.7540 78.8858 79.1890 79.2746 79.4685 79.5698 79.8652 80.0768 80.2331 80.3776 80.6079 80.6760 80.9119 81.0339 81.1775 81.2497 81.3554 81.6339 81.7227 81.8010 82.0196 82.1655 82.3901 82.4533 82.5406 82.5639 82.8331 82.9784 83.0825 83.2220 83.4393 83.6023 83.7248 83.7883 84.0398 84.1171 84.2363 84.4951 84.5605 84.6624 84.8018 84.9664 85.0303 85.2371 85.3200 85.3777 85.5701 85.6630 85.9966 86.1451 86.2462 86.3665 86.4700 86.6582 86.7588 86.9057 87.0919 87.2274 87.3142 87.5460 87.6546 87.7985 87.8307 88.0545 88.0752 88.2310 88.3297 88.4788 88.6605 88.7351 88.8390 88.8990 89.0156 89.2411 89.3685 89.6336 89.7122 89.7295 89.9494 90.0599 90.1422 90.2667 90.4053 90.5195 90.7303 90.8344 90.9572 91.0343 91.1265 91.1909 91.2535 91.6513 91.7120 91.8432 91.9762 92.0121 92.1859 92.3408 92.4596 92.5023 92.6583 92.7306 93.0321 93.0790 93.1734 93.3749 93.5729 93.6089 93.8376 93.8771 94.0482 94.3100 94.3611 94.5000 94.7485 94.8150 95.0988 95.2320 95.4823 95.7238 95.9031 96.0052 96.2604 96.4717 96.7041 96.7903 96.9255 96.9562 97.1815 97.4167 97.5259 97.7100 97.7568 97.9161 98.0133 98.1434 98.2111 98.4066 98.5526 98.7622 98.8694 99.0268 99.1370 99.2308 99.3392 99.4723 99.7732 100.0538 100.3053 100.4586 100.6557 100.7338 101.0059 101.2834 101.4281 101.4968 101.7046 101.7825 101.8750 102.0643 102.1192 102.3851 102.4473 102.6618 102.7465 103.0700 103.0887 103.2448 103.4384 103.4921 103.8060 103.9516 104.0738 104.2155 104.3126 104.5400 104.6483 104.7557 104.9849 105.0993 105.2016 105.4424 105.5355 105.8009 105.8793 106.0213 106.1582 106.2721 106.3335 106.4922 106.6581 106.8931 106.9568 107.1596 107.2871 107.5003 107.5244 107.9483 107.9770 108.1749 108.5211 108.6640 108.8511 108.9845 109.0400 109.2498 109.3416 109.4928 109.6081 109.8104 110.0412 110.1778 110.3414 110.4593 110.5549 110.8238 110.9471 111.2168 111.3641 111.4416 111.7456 111.9825 112.0407 112.1536 112.4302 112.5425 112.8186 112.8640 113.0076 113.1923 113.5113 113.6796 113.7445 113.8072 114.0203 114.3089 114.4371 114.5205 114.6236 114.8024 114.9388 115.1220 115.2469 115.4738 115.7402 115.7838 115.9589 116.0864 116.1378 116.6164 116.6581 116.8553 117.1939 117.4124 117.4371 117.5384 117.8123 117.8998 118.2759 118.5678 118.7560 118.9280 119.0132 119.2910 119.3617 119.4522 119.6378 120.0688 120.1730 120.3248 120.6262 120.6808 120.8683 121.1991 121.3966 121.5160 121.6498 121.7299 121.8326 122.1412 122.2454 122.3247 122.4923 122.7970 123.1733 123.4140 123.4950 123.6234 123.8344 123.9837 124.3160 124.6669 124.8089 125.0060 125.3960 125.6493 125.8078 126.0954 126.2576 126.4792 126.7294 127.1740 127.3288 127.6341 127.6699 128.0850 128.3125 128.5440 128.8120 129.0813 129.3520 129.8715 130.1833 130.3405 130.4462 130.5299 130.7313 130.9561 131.0241 131.3454 131.6158 132.0959 132.2753 132.6452 132.7629 132.8030 132.9513 133.3253 133.6723 133.7697 133.8962 134.0827 134.3919 134.5148 134.6484 134.8286 134.9787 135.1010 135.2923 135.8746 135.9200 136.0772 136.4569 136.5708 136.9364 137.2378 137.5675 137.8711 138.1085 138.3812 138.5406 138.9027 139.1895 139.4463 139.6402 139.8572 139.9220 140.2515 140.2669 140.6696 140.6889 141.0984 141.4676 141.5765 141.6146 141.8594 142.1959 142.4052 142.6606 142.8560 143.4520 143.5766 143.6809 143.7290 144.0425 144.1025 144.2664 144.5636 144.7957 145.0801 145.2742 145.4509 145.5045 145.8449 146.0445 146.2209 146.5849 146.6616 146.9454 147.1574 147.4354 147.6535 148.1462 148.4772 148.6693 148.7292 148.7886 149.1429 149.3737 149.6132 149.8584 150.0815 150.2327 150.3795 150.5730 150.6212 150.8370 151.0424 151.1903 151.2632 151.4595 151.9455 152.1213 152.1578 152.3322 152.7213 152.8753 152.9415 153.0181 153.6314 153.6770 153.8346 154.1006 154.4028 154.6202 154.7507 154.9149 155.5684 155.6956 156.0795 156.3430 156.5200 156.8900 157.0680 157.3203 157.6020 157.7631 158.0039 158.4111 158.5376 158.9747 159.1132 159.3058 159.4043 159.9319 160.6533 160.9194 161.1090 161.3806 161.7944 162.7499 163.1527 163.8323 164.1161 164.6736 165.1069 166.0480 166.2351 166.8566 167.2512 169.1660 169.9303 170.3253 171.1383 171.5805 173.0653 173.4040 174.6896 174.8780 175.9138 176.1622 177.2849 177.6007 178.2630 179.6491 180.2146 181.9626 183.1398 184.3008 185.9083 187.7592 188.3655 188.4817 189.3618 189.6485 190.5011 191.2384 192.8533 193.6714 194.1698 196.3184 196.8189 198.9411 199.8135 202.1662 205.2347 206.7349 208.3144 624.4795 626.2483 629.9750 635.2726 636.4624 637.8051 639.2867 640.6772 641.4199 641.7011 642.3854 645.1063 645.7167 646.0851 646.4508 646.7167 647.2839 652.9717 883.7596 901.5155 904.7334 1201.2921 1203.2656 1209.1153 1214.2432 -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 -0.265889 -0.249001 -0.332232 -0.367247 -0.149733 0.003327 -0.302596 0.103635 -0.099398 -0.104522 0.228693 0.327961 -0.276955 0.213410 -0.048802 -0.131632 -0.284268 -0.078515 -0.177896 0.034561 -0.141057 -0.000164 -0.068332 -0.147832 -0.237925 0.105041 0.078208 0.084327 0.130035 0.125646 0.091577 0.103736 0.072276 0.114937 0.124396 0.087712 0.080637 0.152882 0.085610 0.091597 0.171155 0.147848 0.144939 0.137414 0.131256 0.109054 0.103899 0.078224 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 8.2659 8.2490 8.3322 8.3672 7.1497 6.9967 7.3026 5.8964 6.0994 6.1045 5.7713 5.6720 6.2770 5.7866 6.0488 6.1316 6.2843 6.0785 6.1779 5.9654 6.1411 6.0002 6.0683 6.1478 6.2379 0.8950 0.9218 0.9157 0.8700 0.8744 0.9084 0.8963 0.9277 0.8851 0.8756 0.9123 0.9194 0.8471 0.9144 0.9084 0.8288 0.8522 0.8551 0.8626 0.8687 0.8909 0.8961 0.9218 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 -0.2659 -0.2490 -0.3322 -0.3672 -0.1497 0.0033 -0.3026 0.1036 -0.0994 -0.1045 0.2287 0.3280 -0.2770 0.2134 -0.0488 -0.1316 -0.2843 -0.0785 -0.1779 0.0346 -0.1411 -0.0002 -0.0683 -0.1478 -0.2379 0.1050 0.0782 0.0843 0.1300 0.1256 0.0916 0.1037 0.0723 0.1149 0.1244 0.0877 0.0806 0.1529 0.0856 0.0916 0.1712 0.1478 0.1449 0.1374 0.1313 0.1091 0.1039 0.0782 2.1292 2.3141 2.1552 2.1245 3.0306 3.2526 3.0996 3.8969 3.8634 3.9289 4.2694 4.2823 3.9553 3.3943 3.8386 3.8989 3.9587 3.8680 3.8991 4.0343 3.9098 3.9298 4.0540 3.8698 3.9482 1.0066 1.0091 1.0178 1.0094 1.0006 1.0039 1.0122 1.0027 0.9997 1.0110 1.0205 1.0139 1.0195 1.0157 1.0029 0.9952 1.0026 1.0010 1.0027 1.0080 1.0059 1.0143 1.0135 2.1292 2.3141 2.1552 2.1245 3.0306 3.2526 3.0996 3.8969 3.8634 3.9289 4.2694 4.2823 3.9553 3.3943 3.8386 3.8989 3.9587 3.8680 3.8991 4.0343 3.9098 3.9298 4.0540 3.8698 3.9482 1.0066 1.0091 1.0178 1.0094 1.0006 1.0039 1.0122 1.0027 0.9997 1.0110 1.0205 1.0139 1.0195 1.0157 1.0029 0.9952 1.0026 1.0010 1.0027 1.0080 1.0059 1.0143 1.0135 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1986 0.8391 1.0436 1.1324 2.0174 1.9638 0.8783 0.8814 1.2207 1.0031 1.0859 1.1656 1.7067 1.3176 0.9262 0.9604 1.0083 0.9312 1.0198 0.9730 0.8492 1.0032 1.0378 0.9950 0.9919 0.9954 1.5612 0.9514 0.9877 0.9898 0.9133 1.0026 1.0070 1.2698 0.9636 0.9814 0.9945 0.9738 1.6879 0.9578 0.9721 1.6748 0.9675 0.9791 0.9853 1.8903 0.9869 0.9977 1.0108 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 -0.029776252 -1165.025832017494 3.66397 -4.48401 -0.82004 -10.19804 10.34862 0.15059 11.03005 -10.45176 0.57829 1.01467 2.57909