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 2420.0850146838 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 1.590e-05 Time for diagonalization 0.207 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.137 sec Total time needed 0.346 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1164.99644212 2420.08501468 -3585.08145681 -6396.60611542 2811.52465861 -2325.06898891 1160.07254679 2.00424447 91.999988189127 91.999988189127 183.999976378254 -111.463971749177 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 -525.3636 -524.9260 -523.3255 -523.1998 -394.4111 -393.9853 -392.0972 -283.9367 -283.4807 -281.5797 -281.3723 -281.2953 -281.2321 -281.1953 -281.0447 -280.6896 -280.2234 -280.0740 -279.8188 -279.7402 -279.7235 -279.6370 -279.6236 -279.5816 -279.3866 -33.8848 -33.8131 -32.9528 -31.3602 -31.1851 -29.6561 -27.5181 -25.6721 -25.3683 -25.0974 -24.6073 -24.1974 -23.8572 -23.0105 -22.4916 -22.0444 -20.7512 -20.6650 -19.7383 -19.5895 -19.5021 -18.7509 -18.6650 -18.3422 -18.1388 -17.7183 -17.6494 -17.3944 -16.5901 -16.3830 -15.9854 -15.9692 -15.9081 -15.5562 -15.3653 -15.3045 -15.0786 -14.9078 -14.8001 -14.7581 -14.5491 -14.3534 -14.0595 -14.0167 -13.7690 -13.7224 -13.6102 -13.4692 -13.2256 -12.9748 -12.9323 -12.8462 -12.4488 -12.3095 -12.2607 -12.0572 -11.5594 -11.3282 -11.1233 -10.8276 -10.4053 -10.2827 -10.2345 -9.7160 -9.6161 -9.0673 -8.7167 1.1433 1.9092 2.3357 2.3438 2.7228 3.2220 3.2314 3.4352 3.5366 3.6142 3.7512 3.8643 3.9403 4.1054 4.3928 4.4617 4.6610 4.7192 4.7925 4.9655 5.0004 5.0467 5.1306 5.2254 5.3937 5.4814 5.6078 5.7108 5.8726 5.9474 6.0441 6.2155 6.2970 6.3666 6.6295 6.6765 6.7555 7.0404 7.0754 7.2432 7.4279 7.5092 7.5127 7.7127 7.8278 7.9642 8.1495 8.2147 8.4553 8.5296 8.6173 8.7143 8.8485 8.9622 8.9927 9.0755 9.2461 9.3530 9.4517 9.6160 9.6792 9.7475 9.8505 10.1451 10.1650 10.2912 10.3858 10.4815 10.7964 11.2117 11.2342 11.2756 11.3965 11.4672 11.5686 11.6466 11.6604 11.8047 12.0958 12.1219 12.2631 12.2925 12.3939 12.4541 12.5441 12.7118 12.7167 13.0229 13.0921 13.2197 13.2471 13.3519 13.4604 13.4688 13.5901 13.7485 13.7567 13.9508 14.0024 14.0724 14.1211 14.2003 14.2429 14.2749 14.4982 14.5623 14.6953 14.7903 14.8513 15.0874 15.1265 15.1393 15.2163 15.3352 15.4108 15.6069 15.7050 15.7414 15.9188 16.0206 16.0380 16.1414 16.2649 16.4598 16.6318 16.6842 16.8333 16.8984 17.0059 17.1073 17.2677 17.3937 17.5164 17.6044 17.7735 17.9011 17.9393 18.0006 18.1968 18.2946 18.4970 18.5141 18.5780 18.7380 18.8906 19.0547 19.2442 19.3741 19.6294 19.8029 19.9002 20.0043 20.1673 20.2316 20.5593 20.6666 20.9060 21.0304 21.3135 21.3949 21.4965 21.5592 21.7283 21.8621 21.9824 22.1478 22.2188 22.3234 22.4699 22.7821 22.9790 23.0943 23.2220 23.5756 23.6950 23.8883 23.9347 24.1243 24.2631 24.3814 24.5359 24.8596 24.9186 25.1286 25.2474 25.3707 25.6014 25.6829 25.7367 26.1148 26.2365 26.3008 26.6326 26.7418 26.9449 27.0438 27.1775 27.2796 27.4291 27.6647 27.8951 27.9434 28.0070 28.2185 28.2890 28.7050 28.7427 28.8991 28.9337 28.9794 29.1824 29.2793 29.3974 29.4589 29.6793 29.8533 30.0147 30.0721 30.4078 30.4459 30.5113 30.5656 30.8316 30.9201 30.9984 31.0238 31.2927 31.4136 31.5411 31.5631 31.8428 32.1133 32.2677 32.4127 32.4423 32.6124 32.6815 32.7872 32.8452 32.8734 33.2670 33.3352 33.4173 33.6298 33.8293 33.9733 34.1318 34.3080 34.4198 34.5606 34.6282 34.8186 34.8933 35.0887 35.1759 35.2303 35.3340 35.5372 35.6968 35.8916 36.0875 36.1865 36.2697 36.3393 36.5267 36.7774 36.8779 37.0929 37.2320 37.4494 37.6621 37.8911 38.0170 38.1524 38.2468 38.3981 38.4821 38.6706 38.8950 38.9491 39.0518 39.2739 39.5092 39.6399 39.7561 39.8170 39.9494 40.2243 40.3423 40.4264 40.5938 40.8791 40.9175 41.0574 41.2717 41.5147 41.6196 41.8711 41.9655 42.0298 42.1126 42.3191 42.4737 42.6249 42.7114 42.7368 42.8461 42.9875 43.1477 43.2927 43.3490 43.4461 43.4740 43.6580 43.8243 44.0391 44.1309 44.1941 44.2106 44.5881 44.7043 44.8552 44.9820 45.1156 45.1778 45.2518 45.3263 45.4507 45.5095 45.7101 45.8144 46.1535 46.2873 46.3753 46.5532 46.7794 46.8483 46.9670 47.2793 47.3204 47.4742 47.4978 47.7110 47.9054 48.2858 48.5899 48.6700 48.8497 49.1217 49.3048 49.5565 49.6917 50.1245 50.1966 50.4656 50.6361 50.7241 50.9281 51.0461 51.1442 51.4344 51.5525 51.7341 51.8114 52.0655 52.3885 52.6182 52.9713 53.1738 53.3138 53.6587 53.7234 53.8526 54.0756 54.3813 54.9159 55.1979 55.5242 55.5740 55.6277 55.9208 56.3694 56.6134 56.8121 57.0035 57.4091 57.5208 57.8594 58.0643 58.2864 58.3648 58.4835 58.6892 58.8613 59.1882 59.3608 59.5588 59.8191 59.9638 60.5006 60.6948 60.9308 61.0080 61.3375 61.5354 61.6042 61.7882 61.9948 62.3318 62.7048 63.0056 63.2013 63.4995 63.5949 63.7999 64.0924 64.1682 64.3184 64.8120 64.9577 65.0209 65.4477 65.7624 65.8079 66.2096 66.6835 66.8168 67.0000 67.3741 67.5521 67.7032 68.2341 68.4156 68.5877 69.1358 69.3885 69.7732 69.8955 70.7378 70.8580 70.9576 71.2708 71.3572 71.7020 71.7743 72.2137 72.5531 72.7061 72.7634 72.8866 73.0916 73.2810 73.5141 73.8789 74.0177 74.2373 74.3092 74.7802 74.8705 75.0056 75.0655 75.1727 75.3951 75.4560 75.6083 75.9261 76.1129 76.2858 76.4222 76.5034 76.6245 76.6585 77.0176 77.3369 77.5284 77.8530 77.9209 78.2864 78.4081 78.5055 78.8466 78.9123 78.9918 79.0707 79.2699 79.5032 79.5847 79.6873 79.8656 80.0033 80.2599 80.4474 80.5571 80.7801 80.8296 81.0602 81.1553 81.3576 81.5036 81.7307 81.7513 81.9064 81.9843 82.2473 82.3393 82.4360 82.5773 82.6574 82.9010 82.9109 83.1865 83.2212 83.4955 83.6389 83.7118 83.9008 84.0382 84.1754 84.3235 84.5127 84.5679 84.7591 84.8520 85.0375 85.1154 85.3258 85.4407 85.4553 85.7572 85.9268 85.9884 86.0901 86.1693 86.4938 86.5986 86.8007 86.8577 87.0072 87.1709 87.2880 87.5936 87.6870 87.7267 87.9310 88.0228 88.1309 88.2545 88.2676 88.4258 88.5766 88.6410 88.9643 89.0715 89.1279 89.3144 89.4390 89.5038 89.5684 89.6283 89.8866 89.9700 89.9951 90.2013 90.3312 90.5816 90.6604 90.6811 90.9891 90.9991 91.1351 91.2943 91.3759 91.5747 91.6362 91.8183 91.9260 92.0310 92.1235 92.2930 92.4585 92.5763 92.6235 92.7459 92.8818 93.0679 93.2628 93.4799 93.6364 93.6859 93.8304 94.0293 94.1352 94.2902 94.4645 94.5331 94.6127 94.8487 95.0149 95.1406 95.3410 95.3923 95.6587 95.8189 96.0215 96.2578 96.3179 96.4928 96.7719 96.8386 97.0225 97.2015 97.3532 97.5084 97.6148 97.9517 97.9860 98.0267 98.2551 98.3532 98.5021 98.6555 98.7811 98.9095 99.2301 99.2950 99.4050 99.5948 99.8061 99.9724 100.1133 100.3478 100.5528 100.7490 100.8161 101.0864 101.2234 101.3302 101.5783 101.6340 101.7502 101.8650 102.0434 102.1152 102.4202 102.6539 102.7511 102.8493 103.1244 103.3389 103.3634 103.4895 103.6649 103.6777 103.8228 104.0959 104.3445 104.4078 104.4699 104.7524 104.7538 104.9472 105.1289 105.4299 105.5248 105.6152 105.8473 105.9783 106.1527 106.2145 106.4123 106.5240 106.5728 106.7471 106.9874 107.0971 107.2278 107.6105 107.8029 107.9298 108.0031 108.2121 108.4620 108.5725 108.8361 108.8807 109.1709 109.3784 109.5618 109.6920 109.7116 109.7873 109.9517 110.0286 110.1702 110.3634 110.6254 110.7112 110.8501 110.9731 111.3412 111.4725 111.6796 111.7814 111.9712 112.1633 112.3222 112.5585 112.8022 112.8568 113.0255 113.2455 113.4802 113.6691 113.8323 113.9815 114.0766 114.2110 114.4182 114.6020 114.6383 114.8095 115.0065 115.0849 115.3776 115.4802 115.5482 115.7813 115.8518 115.9479 116.1231 116.3990 116.6821 116.8004 117.0187 117.2218 117.4009 117.5081 117.7136 117.7979 117.9880 118.2108 118.5278 118.5896 118.9267 119.0016 119.2095 119.4197 119.6712 119.7803 120.2146 120.4213 120.5507 120.7985 120.9257 121.0377 121.0710 121.4569 121.5594 121.7719 121.8730 122.0155 122.3269 122.3896 122.4549 122.4684 122.9786 123.1241 123.2132 123.5914 123.6705 124.0475 124.1283 124.3250 124.5863 124.9827 125.3216 125.6589 125.7815 126.0334 126.2656 126.7285 126.8607 127.1723 127.3284 127.7395 127.9189 128.0148 128.3904 128.5226 128.8088 129.0185 129.0426 129.5318 129.9138 130.1862 130.3452 130.4709 130.7136 130.8896 130.9704 131.1073 131.1250 131.6852 131.9336 132.2943 132.4137 132.5340 132.7555 133.1872 133.3711 133.6299 133.9397 134.1482 134.3402 134.4681 134.8712 134.9413 135.1377 135.2689 135.5452 135.7526 135.8140 136.1036 136.3924 136.6415 136.9354 137.2081 137.7835 138.0418 138.1071 138.2643 138.4728 138.5694 138.9166 139.2168 139.4086 139.4622 139.9400 140.0122 140.1332 140.2203 140.8741 140.9546 141.1041 141.4769 141.6830 141.7561 141.9866 142.3442 142.4918 142.8365 142.9429 143.3642 143.4214 143.5740 143.7415 144.0962 144.1383 144.2576 144.4829 144.8193 144.9854 145.2441 145.4316 145.5664 145.6932 146.0136 146.4213 146.5444 146.7230 146.9382 147.1701 147.4539 147.9730 148.1025 148.2052 148.5465 148.6741 148.7265 148.7646 149.1987 149.5189 149.7756 150.1183 150.1829 150.3761 150.5975 150.8252 150.9275 151.1655 151.2842 151.4696 151.9568 152.0871 152.2465 152.4224 152.6823 152.9555 153.0429 153.2178 153.5751 153.6612 153.8387 154.3716 154.4566 154.5469 154.8128 155.0089 155.1661 155.9456 156.1081 156.1497 156.3790 156.8914 157.0433 157.1644 157.3809 157.4086 157.9688 158.2553 158.5013 158.9431 159.0166 159.1410 159.4363 159.6282 159.9815 160.1125 160.6449 161.1400 161.3020 161.5496 162.6268 163.0328 163.7419 164.1127 164.8250 164.9358 165.4188 166.1658 166.4189 167.5209 169.5281 169.9798 170.3858 171.1939 171.4075 173.0081 173.3296 174.5958 174.9575 176.1518 176.5011 177.4289 177.6938 178.2174 179.8226 180.5240 181.6808 183.3456 184.5382 186.2316 186.4120 187.5515 188.6376 190.0255 190.3184 190.6377 190.9515 192.9261 193.7201 194.5929 196.1505 197.0123 198.7268 199.4550 202.3199 204.8719 205.1629 208.2322 624.7307 627.3795 630.0368 635.2257 636.8613 638.5156 639.1031 640.9324 641.6027 642.2210 643.8434 644.4362 645.2183 646.3695 646.4720 646.8233 647.2037 653.2134 883.3536 901.8266 904.9858 1201.6061 1203.2567 1207.9863 1213.6824 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 -0.261012 -0.247130 -0.334431 -0.363870 -0.131814 0.005576 -0.301177 0.086819 -0.094718 -0.094443 0.234639 0.296420 -0.280641 0.189170 -0.055813 -0.104220 -0.267849 -0.053813 -0.180607 0.062252 -0.163534 0.006138 -0.070137 -0.167730 -0.246786 0.106046 0.078454 0.087181 0.130956 0.126151 0.092308 0.102108 0.074485 0.114064 0.106103 0.086630 0.088743 0.160967 0.079784 0.075587 0.169273 0.138192 0.151248 0.137033 0.131162 0.112261 0.107403 0.082572 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 8.2610 8.2471 8.3344 8.3639 7.1318 6.9944 7.3012 5.9132 6.0947 6.0944 5.7654 5.7036 6.2806 5.8108 6.0558 6.1042 6.2678 6.0538 6.1806 5.9377 6.1635 5.9939 6.0701 6.1677 6.2468 0.8940 0.9215 0.9128 0.8690 0.8738 0.9077 0.8979 0.9255 0.8859 0.8939 0.9134 0.9113 0.8390 0.9202 0.9244 0.8307 0.8618 0.8488 0.8630 0.8688 0.8877 0.8926 0.9174 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 -0.2610 -0.2471 -0.3344 -0.3639 -0.1318 0.0056 -0.3012 0.0868 -0.0947 -0.0944 0.2346 0.2964 -0.2806 0.1892 -0.0558 -0.1042 -0.2678 -0.0538 -0.1806 0.0623 -0.1635 0.0061 -0.0701 -0.1677 -0.2468 0.1060 0.0785 0.0872 0.1310 0.1262 0.0923 0.1021 0.0745 0.1141 0.1061 0.0866 0.0887 0.1610 0.0798 0.0756 0.1693 0.1382 0.1512 0.1370 0.1312 0.1123 0.1074 0.0826 2.1316 2.3035 2.1425 2.1249 3.0275 3.2475 3.1319 3.9068 3.8495 3.9108 4.2532 4.3077 3.9586 3.4049 3.9215 3.8044 3.9690 3.8461 3.8988 4.0561 3.9255 3.9224 4.0612 3.8682 3.9352 1.0100 1.0087 1.0203 1.0112 1.0021 1.0042 1.0115 1.0024 1.0166 0.9958 1.0246 1.0116 1.0109 1.0080 1.0096 0.9959 1.0094 0.9992 1.0029 1.0084 1.0055 1.0122 1.0158 2.1316 2.3035 2.1425 2.1249 3.0275 3.2475 3.1319 3.9068 3.8495 3.9108 4.2532 4.3077 3.9586 3.4049 3.9215 3.8044 3.9690 3.8461 3.8988 4.0561 3.9255 3.9224 4.0612 3.8682 3.9352 1.0100 1.0087 1.0203 1.0112 1.0021 1.0042 1.0115 1.0024 1.0166 0.9958 1.0246 1.0116 1.0109 1.0080 1.0096 0.9959 1.0094 0.9992 1.0029 1.0084 1.0055 1.0122 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 1.1995 0.8666 1.0343 1.1305 1.9998 1.9806 0.8827 0.8756 1.2250 0.9948 1.0804 1.1771 1.7305 1.3222 0.9232 0.9586 1.0133 0.9312 1.0208 0.9729 0.8448 1.0052 1.0386 0.9948 0.9923 0.9959 1.5835 0.9478 1.0035 0.9981 0.9080 0.9914 0.9951 1.2597 0.9605 0.9705 0.9791 0.9825 1.6907 0.9586 0.9687 1.6774 0.9695 0.9809 0.9852 1.8857 0.9917 0.9997 1.0149 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 -0.031315202 -1165.027757323816 -3.95409 2.99209 -0.96200 -8.80105 8.99235 0.19130 5.98328 -5.36662 0.61665 1.15857 2.94486