Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 392.26209999999975 AuxInfo=1/0/N:27,28,26,25,19,18,17,16,15,14,20,23,22,21,24,13,10,9,12,11,8,5,7,2,3,4,6,1/E:(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.2,22.1,23.1,24.1,25.1/rA:46SO1O1OO1OO1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;;s1;s14;s14;s15;s16;s17s18;s4s5s15;s7s8s9;s9s10s11;s10s12s13;s6s11s12;s6;s4;s25;s13;s16;s8;s17;s18;s19;s25;s25;s13;s26;s26;s26;s27;s27;s27;s28;s28;s28;s9;/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 1572 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 214 Dim 1131 ENuc 2980.0689171944 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.091e-06 Time for diagonalization 0.406 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.390 sec Total time needed 0.800 sec 16 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 392.26209999999975 AuxInfo=1/0/N:27,28,26,25,19,18,17,16,15,14,20,23,22,21,24,13,10,9,12,11,8,5,7,2,3,4,6,1/E:(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.2,22.1,23.1,24.1,25.1/rA:46SO1O1OO1OO1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;;s1;s14;s14;s15;s16;s17s18;s4s5s15;s7s8s9;s9s10s11;s10s12s13;s6s11s12;s6;s4;s25;s13;s16;s8;s17;s18;s19;s25;s25;s13;s26;s26;s26;s27;s27;s27;s28;s28;s28;s9;/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 8 392.26209999999975 AuxInfo=1/0/N:27,28,26,25,19,18,17,16,15,14,20,23,22,21,24,13,10,9,12,11,8,5,7,2,3,4,6,1/E:(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.2,22.1,23.1,24.1,25.1/rA:46SO1O1OO1OO1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;;s1;s14;s14;s15;s16;s17s18;s4s5s15;s7s8s9;s9s10s11;s10s12s13;s6s11s12;s6;s4;s25;s13;s16;s8;s17;s18;s19;s25;s25;s13;s26;s26;s26;s27;s27;s27;s28;s28;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1760.70092048 2980.06891719 -4740.76983767 -8337.31373799 3596.54390031 -3515.13119427 1754.43027379 2.00357418 107.000002488803 107.000002488803 214.000004977606 -145.156454877351 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2426.1764 -525.0748 -524.6784 -523.3004 -523.2599 -523.2021 -522.7625 -393.8886 -393.5076 -393.4336 -392.5518 -392.4119 -392.2074 -283.8136 -283.6392 -283.4039 -283.3160 -282.9887 -281.3649 -281.3006 -281.0501 -280.9338 -280.6211 -280.4463 -280.4057 -280.3894 -280.2902 -279.5700 -223.7821 -168.1531 -168.0791 -168.0455 -33.9942 -33.7547 -33.4836 -32.5220 -31.6200 -31.3945 -30.6130 -30.0567 -28.9981 -28.3760 -27.5486 -27.5358 -27.2173 -24.9018 -24.6168 -24.4821 -23.3250 -22.9726 -22.5130 -21.7334 -21.1449 -20.8262 -20.5352 -19.9884 -19.4095 -19.0779 -18.7371 -18.6122 -18.2022 -17.7790 -17.2252 -17.1305 -16.8491 -16.7405 -16.4245 -16.3438 -16.0986 -16.0434 -15.8719 -15.8037 -15.4295 -15.4018 -15.1770 -14.9723 -14.7814 -14.7761 -14.5243 -14.0632 -14.0125 -13.7228 -13.6987 -13.6518 -13.5625 -13.3504 -13.2801 -12.9379 -12.8428 -12.6911 -12.3648 -12.3379 -12.2293 -11.8014 -11.4914 -11.3805 -11.1312 -11.0408 -10.6295 -10.4816 -10.4618 -10.3755 -10.1636 -9.9432 -9.8635 -9.8203 -9.2234 0.3375 1.0604 1.2452 1.8883 2.6432 2.9716 3.1739 3.2666 3.3621 3.5600 3.7015 4.0441 4.0953 4.2638 4.3629 4.4989 4.6322 4.7262 4.8858 4.9747 5.0051 5.0887 5.2372 5.3237 5.3641 5.5155 5.6288 5.7735 5.8149 5.8822 6.0276 6.1197 6.2952 6.4139 6.5229 6.6798 6.7555 7.0626 7.1095 7.1732 7.3798 7.4102 7.6016 7.6655 7.8735 7.9901 8.1556 8.2077 8.2986 8.3684 8.5284 8.5471 8.6093 8.9252 9.1059 9.1489 9.3941 9.4031 9.4435 9.5867 9.6199 9.7651 9.9167 9.9490 9.9626 10.2461 10.4547 10.5588 10.6209 10.6960 10.9285 10.9989 11.0453 11.1595 11.3251 11.5032 11.6236 11.6917 11.8272 11.8474 11.9819 12.0850 12.2127 12.3063 12.3756 12.4121 12.5736 12.7055 12.8443 12.8776 13.1173 13.1765 13.2335 13.2616 13.3571 13.3947 13.5798 13.6936 13.7344 13.8157 13.8966 14.0051 14.0580 14.0947 14.1965 14.2246 14.4202 14.5160 14.6609 14.7935 14.8441 14.9192 15.0527 15.1947 15.2493 15.4061 15.4800 15.5068 15.6782 15.7406 15.7599 15.7946 15.9219 16.0252 16.1715 16.3192 16.3843 16.4745 16.6970 16.8508 16.9586 17.1237 17.3818 17.4400 17.5445 17.6653 17.8120 18.0435 18.2163 18.2938 18.4503 18.6523 18.6942 18.7605 19.0688 19.0870 19.1339 19.2932 19.3924 19.4442 19.6494 19.6953 19.7919 19.9518 20.0724 20.1724 20.2821 20.4841 20.6773 20.7818 20.8800 20.9442 21.1602 21.2613 21.3592 21.4649 21.6076 21.7511 21.8883 22.0261 22.1489 22.3003 22.4885 22.6508 22.9256 23.0321 23.1238 23.1483 23.4413 23.5155 23.7252 23.9658 24.0448 24.1336 24.1484 24.3957 24.4521 24.7163 24.8113 24.8568 25.1779 25.3078 25.3930 25.5049 25.5418 25.8141 25.9033 26.0868 26.1767 26.2657 26.3402 26.4793 26.6048 26.6944 26.8815 27.0882 27.3808 27.5770 27.6286 27.8115 27.8619 27.9332 28.0268 28.2122 28.2328 28.4196 28.6209 28.6807 28.7810 28.9125 29.0743 29.1899 29.2671 29.5319 29.6016 29.7933 29.8296 29.8928 30.0845 30.2002 30.3453 30.5128 30.6258 30.8503 30.9731 31.1331 31.2396 31.4328 31.6507 31.8776 31.9000 32.0994 32.3179 32.4715 32.6086 32.7598 33.0001 33.1476 33.1990 33.4366 33.5842 33.6929 33.9060 34.1838 34.2316 34.3496 34.5145 34.7756 35.0434 35.1139 35.2750 35.4989 35.5747 35.8003 36.0504 36.0848 36.3474 36.4946 36.7216 36.9594 37.2294 37.3425 37.4267 37.6086 37.8087 37.9256 38.0748 38.1768 38.3838 38.4786 38.6947 38.7356 38.8130 38.8780 39.0683 39.2867 39.5235 39.7047 39.7882 39.8277 39.9512 40.0681 40.3138 40.3562 40.4606 40.6166 40.7982 40.9903 41.0970 41.2042 41.2336 41.3343 41.5535 41.6610 41.7383 41.8541 41.9466 42.0519 42.1653 42.2005 42.3979 42.5381 42.5924 42.7107 42.9015 42.9366 43.3600 43.5396 43.6070 43.8104 43.8822 44.0635 44.4051 44.4297 44.6042 44.7728 44.8448 44.9166 45.0370 45.2355 45.3444 45.7170 45.8946 45.9576 46.0504 46.2644 46.3520 46.3977 46.4588 46.6730 46.9784 47.0403 47.1417 47.3679 47.5299 47.5412 47.9698 48.1257 48.2176 48.6041 48.7115 48.8198 48.9115 49.1080 49.4808 49.5677 49.6832 49.8091 49.9650 50.1950 50.3771 50.4169 50.7086 50.7571 51.0417 51.4869 51.7787 51.9311 52.0855 52.5508 52.5843 52.9638 53.3520 53.4315 53.8051 54.1236 54.2065 54.4697 54.6230 54.7541 54.9054 55.3925 55.5663 55.8207 55.9718 56.2533 56.4674 56.5922 56.7918 56.8436 57.0989 57.2212 57.4989 57.5976 57.8408 57.9427 58.0093 58.1643 58.3827 58.7705 59.0110 59.1257 59.3479 59.7562 59.8541 60.0819 60.3634 60.5677 60.7908 60.9925 61.2812 61.4298 61.8265 62.1150 62.2508 62.3264 62.6380 62.7104 62.9693 63.1353 63.3806 63.7280 64.0488 64.3536 64.5628 64.8547 65.0369 65.0922 65.3138 65.5120 65.8761 66.2076 66.2243 66.2785 66.4588 66.9125 67.1180 67.2067 67.4630 67.5502 67.6078 67.7345 67.8225 68.1590 68.3980 68.8107 68.9641 69.3038 69.3614 69.7027 69.9066 70.0382 70.6034 70.8552 71.2006 71.3509 71.5817 71.6685 71.9643 72.0569 72.2543 72.4241 72.7840 73.1145 73.2313 73.6871 73.9971 74.4081 74.6545 74.7241 74.9654 75.1852 75.4195 75.6669 75.9113 76.1305 76.2269 76.5293 76.8007 76.8392 77.0724 77.4967 77.5552 77.8572 78.1496 78.2441 78.2894 78.3779 78.8054 78.8387 78.9116 78.9752 79.1107 79.2756 79.3695 79.5485 79.6008 79.7123 80.0514 80.1180 80.3978 80.4886 80.5653 80.6257 80.7806 80.8769 81.0114 81.2853 81.3863 81.7109 81.7354 81.8877 82.0619 82.2827 82.4478 82.5543 82.6594 82.7819 82.8915 83.0722 83.1236 83.3454 83.4252 83.6416 83.7923 83.9068 83.9750 84.1022 84.2516 84.2845 84.4958 84.5990 84.6857 84.7391 84.9256 85.0323 85.1206 85.2275 85.4768 85.5758 85.5951 85.7718 85.7749 85.9197 86.0675 86.2277 86.3532 86.6957 86.8301 86.9305 86.9798 87.1542 87.2115 87.3615 87.4652 87.6124 87.9235 88.0249 88.1157 88.2205 88.4070 88.5590 88.7158 88.7498 88.8271 89.1636 89.1976 89.2931 89.4151 89.4944 89.6647 89.8072 90.0095 90.1715 90.4138 90.6965 90.8314 90.8959 91.0336 91.3030 91.4589 91.6521 91.7128 91.8430 92.0218 92.1031 92.3395 92.5159 92.6299 92.8748 92.9567 93.1816 93.2296 93.4601 93.5483 93.7853 93.9940 94.0866 94.2843 94.3508 94.4719 94.6199 94.8774 95.0686 95.1527 95.2568 95.3612 95.6052 95.6940 95.9281 96.0258 96.1899 96.2750 96.5659 96.6149 96.8721 97.0454 97.1246 97.2397 97.3804 97.5216 97.6151 97.7285 97.8636 97.9903 98.0902 98.2015 98.3522 98.6698 98.8775 99.0355 99.5253 99.5375 99.7587 100.0257 100.1291 100.3602 100.4419 100.6723 100.7699 100.8298 100.9740 101.2161 101.3259 101.5021 101.7567 101.7931 102.1717 102.2922 102.4095 102.5325 102.7323 102.9137 103.3095 103.4593 103.8592 104.0516 104.1625 104.3161 104.7008 104.9177 105.0478 105.1315 105.3190 105.4209 105.4923 105.5410 105.8477 105.9417 106.0441 106.1173 106.2897 106.6105 106.7586 106.8475 107.0820 107.1704 107.3253 107.3825 107.5758 107.7487 108.1034 108.3402 108.6218 108.6498 108.8700 109.2483 109.3189 109.4176 109.7071 109.8157 109.8558 110.1008 110.3485 110.5732 110.8301 110.9324 111.2434 111.4229 111.6202 111.7150 111.7856 111.9821 112.2209 112.6225 112.7362 112.8262 113.0148 113.0636 113.5352 113.5680 113.7791 113.8550 114.0649 114.1721 114.2281 114.4430 114.7119 115.0519 115.1594 115.6895 115.9214 115.9961 116.2563 116.4070 116.5148 116.6648 116.7853 116.8063 116.9539 117.3563 117.5816 117.7620 117.9915 118.0660 118.5007 118.8616 118.9525 119.0558 119.1672 119.2811 119.4414 119.6226 119.8372 120.0488 120.2710 120.4953 120.9457 121.0018 121.3314 121.4920 121.6594 121.8700 122.1745 122.3865 122.8569 122.9014 123.1124 123.4681 123.9847 124.2986 124.4621 124.6627 124.9171 125.2257 125.7606 126.1378 126.3533 126.4933 126.8368 126.9090 127.1475 127.6178 127.8394 128.0128 128.4245 128.7049 128.9085 129.0318 129.1033 129.2727 129.4230 129.5534 129.9046 130.1620 130.2136 130.6984 131.3278 131.4127 131.6354 131.8974 131.9298 132.1506 132.2609 132.6997 132.8791 133.2278 133.2967 133.4583 133.6424 133.9048 134.6523 134.8428 135.0175 135.3044 135.6748 135.9641 135.9974 136.4867 136.5928 136.8603 137.0010 137.4453 137.6379 137.7361 138.0794 138.3045 138.6612 138.9279 139.0003 139.4835 139.5647 139.6656 140.4281 140.5857 140.8848 140.9171 141.0711 141.3118 141.5771 141.8988 142.0841 142.2301 142.3433 142.3793 142.5916 142.7938 142.8386 142.9197 143.0683 143.2852 143.3791 143.5511 143.6785 143.9473 144.0218 144.3127 144.5056 144.5641 144.7134 144.8546 145.0698 145.4763 145.6439 145.8033 145.9321 146.0289 146.1409 146.6340 146.7964 146.9101 146.9954 147.2889 147.5437 147.6295 147.7911 147.8109 147.9704 148.1069 148.1799 148.4881 148.5811 148.8006 148.9670 149.0530 149.1504 149.4072 149.6048 149.9248 150.1228 150.2004 150.3870 150.5652 150.5908 151.1082 151.4381 151.9457 152.0699 152.5330 152.5752 152.7131 152.9175 153.0723 153.1893 153.4438 153.7541 154.0763 154.0978 154.3616 154.5939 154.7520 154.8160 154.8937 155.1945 155.4941 155.7223 156.1483 156.4267 156.6085 156.7850 156.9411 157.1361 157.5776 157.6830 157.8876 158.5451 158.7936 159.6480 160.2023 160.4048 160.7562 160.9988 161.6262 162.7539 162.8695 163.4169 164.5194 164.8751 164.9098 165.3191 166.0792 166.3256 166.8041 167.0548 167.4400 168.5904 169.2530 169.3203 170.9339 171.0268 171.4307 171.8929 173.0007 173.8861 174.1541 174.7428 175.1051 176.0394 176.8683 177.2137 177.6393 178.4110 178.9007 178.9967 179.1827 179.8742 180.7408 181.3677 181.8600 182.3147 183.7865 185.0307 185.5971 185.7894 186.1660 186.6034 186.8776 187.2941 188.3738 188.4680 188.7134 188.8793 188.9471 190.5245 191.2419 191.7631 191.8728 192.1546 192.3960 192.7484 195.1820 195.4690 196.8719 197.7804 199.2015 201.4391 202.0410 203.6324 205.7004 205.7400 206.6448 214.2462 217.2150 261.4070 264.2918 277.3043 614.1020 619.7001 632.3687 634.6107 635.3149 635.7935 638.8376 641.5463 641.7334 642.4799 644.3573 645.5555 646.1692 646.7854 647.8290 656.3113 885.4074 887.6423 893.4045 894.7101 903.4887 908.5827 1194.1771 1198.7715 1199.7017 1201.2464 1206.5682 1211.4677 -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 S O O O O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.865269 -0.433759 -0.472078 -0.256183 -0.376582 -0.240692 -0.380469 -0.208596 -0.163397 -0.430368 -0.424608 -0.347507 -0.195072 -0.188099 0.096361 0.036040 -0.185052 -0.141883 -0.094551 0.408181 0.342545 0.362463 0.397369 0.378881 0.033068 -0.139115 -0.233969 -0.167765 0.137944 0.221303 0.120644 0.134333 0.133414 0.086067 0.086882 0.146430 0.124734 0.112641 0.113030 0.086642 0.085969 0.078251 0.115265 0.101273 0.107262 0.167484 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 S O O O O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 15.1347 8.4338 8.4721 8.2562 8.3766 8.2407 8.3805 7.2086 7.1634 7.4304 7.4246 7.3475 7.1951 6.1881 5.9036 5.9640 6.1851 6.1419 6.0946 5.5918 5.6575 5.6375 5.6026 5.6211 5.9669 6.1391 6.2340 6.1678 0.8621 0.7787 0.8794 0.8657 0.8666 0.9139 0.9131 0.8536 0.8753 0.8874 0.8870 0.9134 0.9140 0.9217 0.8847 0.8987 0.8927 0.8325 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8653 -0.4338 -0.4721 -0.2562 -0.3766 -0.2407 -0.3805 -0.2086 -0.1634 -0.4304 -0.4246 -0.3475 -0.1951 -0.1881 0.0964 0.0360 -0.1851 -0.1419 -0.0946 0.4082 0.3425 0.3625 0.3974 0.3789 0.0331 -0.1391 -0.2340 -0.1678 0.1379 0.2213 0.1206 0.1343 0.1334 0.0861 0.0869 0.1464 0.1247 0.1126 0.1130 0.0866 0.0860 0.0783 0.1153 0.1013 0.1073 0.1675 5.8410 2.0776 2.0200 2.1360 2.1166 2.1571 2.1396 3.1045 3.1722 2.9746 2.9492 2.9919 3.1974 3.9328 3.6793 3.8646 4.0704 3.9750 3.9441 4.1233 4.4143 4.2547 4.1576 4.3442 3.8595 3.8938 3.9597 3.9079 1.0287 1.0407 1.0198 0.9990 0.9980 0.9993 0.9985 1.0364 0.9954 0.9936 0.9917 1.0057 1.0058 1.0068 0.9955 1.0005 0.9979 1.0366 5.8410 2.0776 2.0200 2.1360 2.1166 2.1571 2.1396 3.1045 3.1722 2.9746 2.9492 2.9919 3.1974 3.9328 3.6793 3.8646 4.0704 3.9750 3.9441 4.1233 4.4143 4.2547 4.1576 4.3442 3.8595 3.8938 3.9597 3.9079 1.0287 1.0407 1.0198 0.9990 0.9980 0.9993 0.9985 1.0364 0.9954 0.9936 0.9917 1.0057 1.0058 1.0068 0.9955 1.0005 0.9979 1.0366 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.9263 1.8562 0.9851 0.9136 1.2115 0.8921 1.9596 1.2605 0.8785 2.0286 1.1593 0.8838 1.0850 1.1473 0.9489 1.4582 1.2995 1.4719 1.3732 1.4233 1.5304 1.2884 0.9229 0.9771 1.3386 1.4185 1.4368 0.8715 1.4052 0.9482 1.4476 0.9590 1.4399 0.9733 0.9716 0.9777 0.9799 0.9795 0.9833 0.9793 0.9813 0.9889 0.9885 0.9897 0.9862 0.9847 0.9750 0 1 0 2 0 7 0 13 3 19 3 25 4 19 5 23 5 24 6 20 7 20 7 29 8 20 8 21 8 45 9 21 9 22 10 21 10 23 11 22 11 23 12 22 12 27 12 35 13 14 13 15 14 16 14 19 15 17 15 28 16 18 16 30 17 18 17 31 18 32 24 26 24 33 24 34 25 36 25 37 25 38 26 39 26 40 26 41 27 42 27 43 27 44 -0.024443528 -1760.725364007607 -11.34210 11.39399 0.05188 15.65829 -13.89827 1.76002 3.40607 -2.39676 1.00932 2.02955 5.15872