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 46 47 48 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 C H H 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 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 404.27279999999973 AuxInfo=1/0/N:21,22,28,29,20,19,18,17,27,15,14,25,26,16,24,23,12,13,11,8,10,9,4,5,2,3,6,7,1/E:(1,2)(3,4)(12,13)(17,18)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:49SO1O1O1O1OONNNNN2N2C3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s1;;;;s8;s14;s4s9s15;s14;s15;s17;s18s19;s9;s9;s5s10s11;s11s12s13;s6s12;s7s13;s25s26;s6;s7;s8;s17;s18;s19;s20;s10;s21;s21;s21;s22;s22;s22;s27;s28;s28;s28;s29;s29;s29;s11;/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 1643 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 222 Dim 1190 ENuc 3326.7075746033 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 5.654e-06 Time for diagonalization 0.446 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.290 sec Total time needed 0.739 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 404.27279999999973 AuxInfo=1/0/N:21,22,28,29,20,19,18,17,27,15,14,25,26,16,24,23,12,13,11,8,10,9,4,5,2,3,6,7,1/E:(1,2)(3,4)(12,13)(17,18)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:49SO1O1O1O1OONNNNN2N2C3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s1;;;;s8;s14;s4s9s15;s14;s15;s17;s18s19;s9;s9;s5s10s11;s11s12s13;s6s12;s7s13;s25s26;s6;s7;s8;s17;s18;s19;s20;s10;s21;s21;s21;s22;s22;s22;s27;s28;s28;s28;s29;s29;s29;s11;/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 8 404.27279999999973 AuxInfo=1/0/N:21,22,28,29,20,19,18,17,27,15,14,25,26,16,24,23,12,13,11,8,10,9,4,5,2,3,6,7,1/E:(1,2)(3,4)(12,13)(17,18)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:49SO1O1O1O1OONNNNN2N2C3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s1;;;;s8;s14;s4s9s15;s14;s15;s17;s18s19;s9;s9;s5s10s11;s11s12s13;s6s12;s7s13;s25s26;s6;s7;s8;s17;s18;s19;s20;s10;s21;s21;s21;s22;s22;s22;s27;s28;s28;s28;s29;s29;s29;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1799.99016893 3326.70757460 -5126.69774353 -9081.78580993 3955.08806640 -3593.43257042 1793.44240149 2.00365095 111.000254357225 111.000254357225 222.000508714449 -149.343273987595 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 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2426.6511 -524.8492 -524.8000 -523.4569 -523.3819 -522.8132 -522.7196 -393.7454 -393.7356 -393.7106 -393.6163 -392.7016 -392.4947 -283.8135 -283.2134 -282.9306 -282.8582 -282.7810 -281.5108 -281.1964 -281.1708 -280.9396 -280.5533 -280.4479 -280.2904 -280.2346 -280.1752 -280.1579 -279.7566 -224.1788 -168.5576 -168.5017 -168.4313 -34.1882 -33.4221 -33.2685 -32.5293 -31.9641 -31.0242 -30.9047 -29.3707 -29.0919 -28.9201 -28.2843 -27.6856 -26.9464 -25.0874 -24.5338 -23.9428 -23.5511 -23.1595 -22.5183 -22.4538 -22.1359 -21.4285 -20.5398 -20.4442 -20.0563 -19.3195 -18.7435 -18.6492 -18.5422 -18.1948 -17.8510 -17.3380 -17.0309 -16.9067 -16.7375 -16.5741 -16.4326 -16.1867 -16.0608 -16.0474 -15.9368 -15.8734 -15.6414 -15.5948 -15.0443 -14.9070 -14.8908 -14.7500 -14.5612 -14.3052 -14.1876 -14.0675 -13.9236 -13.8070 -13.4047 -13.2199 -13.0191 -12.9062 -12.8341 -12.7742 -12.7155 -12.5853 -12.4967 -12.2135 -11.9553 -11.7503 -11.6447 -11.4038 -10.8213 -10.6340 -10.5137 -10.3463 -10.2985 -10.2075 -9.5790 -9.5213 -9.2237 -8.8620 0.7965 1.1388 1.2569 1.6698 2.4778 2.8899 3.1073 3.2995 3.4315 3.5811 3.8705 4.0272 4.0652 4.2907 4.4226 4.4605 4.5430 4.6489 4.7494 4.8016 4.9045 4.9796 5.0013 5.1237 5.2182 5.3349 5.4354 5.4711 5.5694 5.6310 5.6900 5.8495 5.9535 6.2164 6.2337 6.3929 6.5317 6.6839 6.7812 6.8938 7.1064 7.1703 7.3096 7.3999 7.6364 7.6950 7.8048 7.9128 8.1042 8.1954 8.4113 8.4426 8.5045 8.5543 8.8165 8.9078 9.0465 9.1264 9.1552 9.4183 9.4813 9.6196 9.6281 9.8168 10.0389 10.1149 10.1392 10.2735 10.3901 10.4741 10.5108 10.6374 10.7312 10.8883 11.0720 11.1181 11.2192 11.4350 11.4742 11.6046 11.6842 11.7517 11.8292 11.9491 12.1128 12.1821 12.2657 12.4186 12.5080 12.6014 12.6934 12.7049 12.8412 12.9340 13.0243 13.2651 13.3463 13.4121 13.5119 13.5716 13.6666 13.7126 13.7647 13.8535 13.9202 14.0702 14.1230 14.1757 14.2272 14.2414 14.4215 14.4899 14.5984 14.6280 14.6611 14.8076 14.8575 14.9746 15.0556 15.1534 15.2525 15.4410 15.5025 15.6223 15.7748 15.8979 15.9624 16.0485 16.1497 16.2424 16.3183 16.4167 16.6100 16.6689 17.0565 17.0998 17.2227 17.2577 17.3754 17.5463 17.7172 17.8420 18.0014 18.2105 18.3099 18.3793 18.4185 18.5892 18.6982 18.8221 18.8609 19.0464 19.2319 19.2826 19.3932 19.6736 19.7121 19.8860 19.9809 20.0802 20.2077 20.3494 20.4016 20.4785 20.5548 20.7418 20.8282 20.9867 21.1514 21.1882 21.3518 21.4168 21.5401 21.7230 21.8896 21.9736 22.0798 22.2162 22.3718 22.4770 22.7342 22.8061 22.8612 22.9461 23.2187 23.4646 23.5061 23.6058 23.7398 23.8464 24.0269 24.2960 24.4602 24.6538 24.7756 24.8367 24.9660 25.0258 25.0822 25.2734 25.3666 25.4630 25.5974 25.6941 25.7554 26.0259 26.2271 26.2605 26.3754 26.4707 26.5487 26.8325 26.8824 27.0798 27.1942 27.3576 27.5625 27.6463 27.8328 27.9816 28.0981 28.2690 28.3665 28.4715 28.6620 28.7450 28.7888 29.0237 29.0560 29.2111 29.3195 29.4811 29.5749 29.7239 29.7672 30.0319 30.1677 30.2041 30.3349 30.4020 30.6263 30.7335 30.9338 31.0168 31.1654 31.4503 31.5255 31.6671 31.7717 31.8926 31.9968 32.1007 32.1056 32.3475 32.5110 32.6115 32.7205 32.8506 33.1347 33.2726 33.3611 33.4141 33.5160 33.5493 33.8648 34.1420 34.3682 34.4918 34.5083 34.7581 34.8344 35.1282 35.1696 35.3457 35.4625 35.8436 35.9111 36.0994 36.3989 36.5401 36.6090 36.7187 36.8562 37.1394 37.2563 37.5052 37.6128 37.7135 37.7545 38.0274 38.1555 38.2390 38.3177 38.5592 38.6479 38.8816 39.1390 39.1962 39.2729 39.4571 39.5805 39.6939 39.7846 39.8816 40.0126 40.1523 40.2529 40.4902 40.5458 40.5813 40.9930 41.0873 41.2138 41.4199 41.4454 41.5442 41.7146 41.8103 42.0392 42.1485 42.2296 42.4156 42.5364 42.5965 42.6904 42.7710 42.7800 43.0949 43.1209 43.1381 43.4312 43.6763 43.7614 43.8569 43.9671 44.1574 44.2738 44.3425 44.3839 44.5950 44.7903 44.8224 45.0990 45.1551 45.3188 45.5169 45.6548 45.8901 46.0172 46.1666 46.3127 46.4900 46.5786 46.6386 46.8172 46.9928 47.2951 47.3681 47.5389 47.6604 47.8216 48.0363 48.1949 48.3426 48.5101 48.5857 48.8675 49.0897 49.1380 49.1908 49.4841 49.7413 49.7834 49.9445 50.0609 50.2290 50.3154 50.5173 50.8477 51.0408 51.1673 51.5041 51.6947 51.7612 51.9837 52.1339 52.4333 52.6689 52.8127 52.9863 53.1003 53.1927 53.2707 53.7199 53.7766 53.8758 53.9655 54.2290 54.5767 54.7387 54.9441 55.1839 55.6073 55.6541 55.8085 56.1591 56.3115 56.4461 56.7876 57.0217 57.1954 57.3024 57.3783 57.6492 57.8056 57.9715 58.0799 58.3092 58.4478 58.7321 59.0328 59.2545 59.6058 59.6846 60.0717 60.2623 60.4196 60.5303 60.7364 61.0605 61.1992 61.2944 61.5315 61.8227 61.9955 62.2890 62.6232 62.7323 62.8926 63.4398 63.5307 63.8440 63.9268 64.2588 64.3757 64.4878 64.5979 65.0658 65.2794 65.4884 65.6053 65.7569 66.2254 66.2845 66.5454 66.7422 66.9943 67.0821 67.3774 67.5520 67.6839 67.8231 67.9781 68.2222 68.4158 68.5731 68.6661 68.8370 69.2516 69.4651 69.6291 69.9159 70.1233 70.2621 70.4214 70.6396 70.9433 70.9733 71.1763 71.6703 71.9200 72.0278 72.2366 72.4482 72.6310 72.8263 73.2934 73.3478 73.6609 73.9219 74.1481 74.2531 74.4741 74.8186 74.9232 75.3671 75.4369 75.7816 76.0370 76.2095 76.3536 76.4160 76.4486 76.6134 77.2194 77.5443 77.7712 77.8598 77.9002 78.1054 78.1299 78.3677 78.4404 78.5434 78.6182 78.8493 79.0183 79.1380 79.2314 79.3701 79.4504 79.6438 79.7617 79.8424 79.9535 80.1259 80.3850 80.3947 80.4893 80.9597 81.0445 81.1326 81.2576 81.3696 81.6677 81.7392 81.7725 81.9360 82.0854 82.1990 82.5544 82.6748 82.7056 82.8161 83.0169 83.1002 83.1590 83.3516 83.5164 83.6364 83.7232 83.7967 83.9169 83.9476 84.1126 84.2701 84.2898 84.4477 84.5191 84.6173 84.7811 85.0777 85.1537 85.3011 85.3824 85.5843 85.7624 85.8625 85.9262 86.0560 86.1506 86.3992 86.4504 86.6011 86.6858 86.9632 87.0075 87.0971 87.3109 87.3790 87.6247 87.7211 87.7841 87.8908 88.1559 88.2749 88.4263 88.4401 88.6141 88.7157 88.8286 89.0766 89.1940 89.3177 89.4323 89.5264 89.6393 89.7149 89.9275 90.1692 90.2548 90.4246 90.7784 90.8970 91.1259 91.2828 91.3385 91.7001 91.8672 91.9499 92.0707 92.2186 92.2649 92.3575 92.4203 92.5983 92.6673 92.9022 92.9454 93.1579 93.2379 93.3158 93.6160 93.7114 93.7412 93.9298 94.0388 94.1514 94.2911 94.3507 94.5815 94.7269 94.7790 94.9862 95.1381 95.2497 95.3383 95.4427 95.5789 95.6430 95.8022 95.9155 95.9973 96.2608 96.3400 96.6173 96.6669 96.9052 97.0705 97.1710 97.2803 97.3263 97.5087 97.6185 97.7296 97.8250 98.0567 98.3038 98.4587 98.5523 98.6608 98.8469 98.9167 99.0734 99.2637 99.5641 99.7067 99.7537 99.8993 99.9390 100.1269 100.2405 100.5778 100.7691 100.9068 101.1766 101.3087 101.7419 101.9110 102.0473 102.1151 102.4080 102.5630 102.7284 102.9436 103.0683 103.2296 103.3094 103.7385 103.9768 104.1989 104.3565 104.4011 104.5410 104.7341 104.8918 104.9898 105.2165 105.4125 105.4347 105.5173 105.6387 105.8104 105.9603 106.2502 106.3482 106.6482 106.7602 106.8145 107.0526 107.1580 107.2382 107.4346 107.5943 107.6753 107.7851 108.1605 108.4405 108.5499 108.8028 108.9558 109.2116 109.3774 109.5967 109.7450 109.9117 109.9688 110.1735 110.7394 110.8443 110.9304 111.0262 111.4805 111.5428 111.5848 111.7091 112.1206 112.3146 112.4452 112.5627 112.6712 112.9188 113.0435 113.1701 113.2978 113.5781 113.6995 113.8872 113.9261 113.9472 114.1671 114.2016 114.6269 114.7024 114.8747 115.1097 115.3198 115.3955 115.5394 115.6370 115.7958 115.9639 116.2245 116.3437 116.3590 116.5625 116.8566 117.0775 117.3455 117.4183 117.7098 117.8257 117.9130 117.9390 118.1345 118.2197 118.4290 118.4878 118.6309 118.7525 118.9114 119.0569 119.2372 119.4298 119.4747 119.7315 119.8806 120.0483 120.1532 120.4418 120.8712 121.1752 121.1858 121.6921 122.1215 122.3802 122.4641 122.8071 123.1062 123.4901 123.7754 123.7858 123.9624 124.4051 124.4597 124.6944 125.0646 125.1147 125.5623 125.7309 126.2073 126.3842 126.4562 126.8985 127.0485 127.4872 127.5059 127.7196 128.0122 128.2808 128.5148 128.6367 128.7643 129.3824 129.6126 129.7402 130.0670 130.1608 130.3097 130.4336 130.7110 130.8344 131.0834 131.3521 131.6630 131.9469 132.0963 132.3553 132.5702 132.9756 133.0411 133.3077 133.6177 133.9587 134.1289 134.7365 134.8795 135.3061 135.3973 135.7614 135.9254 136.1250 136.3547 136.4804 136.7226 137.3490 137.5998 137.7584 137.9316 138.5570 138.6812 138.8366 139.0091 139.1519 139.4784 139.5639 139.7880 140.1312 140.1894 140.2750 140.3915 140.6438 141.0338 141.1271 141.1936 141.5909 141.6242 141.7717 141.8186 141.9523 142.1773 142.4315 142.4827 142.5816 142.7023 142.8399 142.9152 143.0934 143.1744 143.3017 143.4496 143.7565 143.8342 143.9136 144.1706 144.2342 144.3751 144.4170 144.7526 144.9538 145.1293 145.3589 145.4069 145.7672 145.9115 146.0033 146.1242 146.2341 146.3598 146.5842 146.7008 147.0992 147.2254 147.2612 147.5192 147.5478 147.8263 148.1149 148.3147 148.5135 148.6440 148.8773 148.9897 149.0592 149.2329 149.4471 149.7115 149.8045 149.8723 150.1769 150.4644 150.8489 150.9786 151.2800 151.4266 151.7553 152.1672 152.4240 152.5924 152.8736 153.0939 153.1927 153.2373 153.5526 153.5674 153.8166 154.0297 154.2940 154.5453 154.9854 155.0644 155.1479 155.2965 155.5736 155.6756 155.9313 156.0324 156.2038 156.2433 156.3412 156.5110 156.7170 156.8653 157.1906 157.6214 158.1342 158.7847 159.1335 159.4643 159.8212 160.0814 160.7461 161.2164 161.4798 161.7612 162.5795 162.9828 163.7506 163.8743 164.1010 164.2250 165.0043 165.3329 165.8861 166.2284 166.7306 167.7271 168.0059 168.2653 168.3202 168.5754 168.6439 170.2916 170.7054 171.4127 171.9819 172.6710 173.5710 173.9514 174.7798 175.5304 176.3667 176.7039 176.9485 177.3146 177.5187 178.4679 179.1454 179.3439 179.6129 180.1581 181.9074 183.4987 183.9934 185.0029 185.0558 185.4060 185.4354 186.2194 186.4827 187.3865 187.5141 187.9122 188.4424 188.5777 189.1106 190.1809 190.5523 191.1197 191.4727 191.5894 191.9538 192.1829 193.3138 195.4713 196.6196 197.1557 197.6988 198.2955 201.0546 201.1531 201.3865 205.7503 207.1417 210.2358 213.6654 217.7325 258.4058 264.4135 277.2381 620.2828 624.3502 630.2568 631.9411 633.6755 635.2774 635.5193 636.9512 641.2787 643.9229 644.0224 645.7143 646.3226 647.1221 647.2154 647.9166 656.8946 888.2879 892.4236 894.9820 895.1585 900.8805 905.8795 1191.7215 1200.3045 1201.2982 1203.1206 1208.0229 1209.7029 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 48 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 C H H H H H H H H H H H H H H H H H H H H 0.859161 -0.405573 -0.460411 -0.391756 -0.372819 -0.265797 -0.266216 -0.194638 -0.141001 -0.182818 -0.147602 -0.399400 -0.417149 -0.022118 0.065378 0.237796 -0.150625 -0.123081 -0.125788 -0.124634 -0.166874 -0.195084 0.267876 0.375987 0.384953 0.395979 -0.297795 -0.127333 -0.101306 0.162835 0.131486 0.123877 0.131993 0.132211 0.195330 0.105582 0.097143 0.114770 0.125223 0.109087 0.112939 0.126686 0.121786 0.111700 0.107627 0.123743 0.118225 0.072659 0.167785 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 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 C H H H H H H H H H H H H H H H H H H H H 15.1408 8.4056 8.4604 8.3918 8.3728 8.2658 8.2662 7.1946 7.1410 7.1828 7.1476 7.3994 7.4171 6.0221 5.9346 5.7622 6.1506 6.1231 6.1258 6.1246 6.1669 6.1951 5.7321 5.6240 5.6150 5.6040 6.2978 6.1273 6.1013 0.8372 0.8685 0.8761 0.8680 0.8678 0.8047 0.8944 0.9029 0.8852 0.8748 0.8909 0.8871 0.8733 0.8782 0.8883 0.8924 0.8763 0.8818 0.9273 0.8322 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 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 0.8592 -0.4056 -0.4604 -0.3918 -0.3728 -0.2658 -0.2662 -0.1946 -0.1410 -0.1828 -0.1476 -0.3994 -0.4171 -0.0221 0.0654 0.2378 -0.1506 -0.1231 -0.1258 -0.1246 -0.1669 -0.1951 0.2679 0.3760 0.3850 0.3960 -0.2978 -0.1273 -0.1013 0.1628 0.1315 0.1239 0.1320 0.1322 0.1953 0.1056 0.0971 0.1148 0.1252 0.1091 0.1129 0.1267 0.1218 0.1117 0.1076 0.1237 0.1182 0.0727 0.1678 6.0409 2.1039 2.0270 2.0990 2.1302 2.1481 2.1591 3.0409 3.0734 3.1007 3.1866 2.9660 2.9699 3.9346 3.6141 4.1329 4.0419 3.9730 3.9378 3.9208 3.8994 3.8950 4.5014 4.2309 4.0633 4.0149 3.9324 3.8780 3.8817 1.0649 1.0287 1.0176 1.0003 0.9996 1.0847 0.9939 0.9964 1.0223 0.9961 0.9936 0.9889 1.0223 0.9938 0.9966 0.9969 0.9995 0.9952 0.9971 1.0368 6.0409 2.1039 2.0270 2.0990 2.1302 2.1481 2.1591 3.0409 3.0734 3.1007 3.1866 2.9660 2.9699 3.9346 3.6141 4.1329 4.0419 3.9730 3.9378 3.9208 3.8994 3.8950 4.5014 4.2309 4.0633 4.0149 3.9324 3.8780 3.8817 1.0649 1.0287 1.0176 1.0003 0.9996 1.0847 0.9939 0.9964 1.0223 0.9961 0.9936 0.9889 1.0223 0.9938 0.9966 0.9969 0.9995 0.9952 0.9971 1.0368 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.9811 1.8770 1.0233 0.9740 1.9671 2.0198 1.1995 0.8908 1.2049 0.8918 0.9049 0.9624 1.2390 0.9198 0.9177 1.1659 0.8897 1.1208 1.1225 0.9526 1.4790 1.3538 1.4259 1.3025 0.1149 1.3167 1.4753 0.8830 1.3914 1.4465 0.9625 1.4597 0.9715 1.4045 0.9851 0.9802 0.9854 0.9791 0.9767 0.9749 0.9768 0.9888 1.3777 1.4026 0.9792 0.9851 0.9778 0.9781 0.9859 0.9867 0.9784 0 1 0 2 0 7 0 9 3 15 4 22 5 24 5 27 6 25 6 28 7 13 7 29 8 15 8 20 8 21 9 22 9 34 10 22 10 23 10 48 11 23 11 24 12 23 12 25 12 34 13 14 13 16 14 15 14 17 16 18 16 30 17 19 17 31 18 19 18 32 19 33 20 35 20 36 20 37 21 38 21 39 21 40 24 26 25 26 26 41 27 42 27 43 27 44 28 45 28 46 28 47 -0.033048225 -1800.023217151988 3.25416 -3.48588 -0.23172 -0.68524 -0.05543 -0.74067 -16.50601 14.41302 -2.09299 2.23224 5.67389