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 O N N N N N N 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 2 3 3 3 3 3 3 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 5 396.2507999999998 AuxInfo=1/0/N:23,18,27,28,21,26,17,16,24,25,15,19,22,20,11,13,14,12,10,9,5,6,2,3,7,8,4,1/E:(3,4)(9,10)(16,17)(23,24)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,22.1,23.1,24.1/rA:46SO1O1OO1O1OONNN2NN2N2C3C3C3CC3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s9;;;;s1s9;s15;s11s16;s9;s4s5s16;s6s10s12;s4;s12s13s14;s21;s7s13;s8s14;s24s25;s7;s8;s17;s10;s18;s18;s18;s21;s21;s23;s23;s23;s26;s27;s27;s27;s28;s28;s28;s12;/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 216 Dim 1131 ENuc 3105.2901666445 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 2.411e-05 Time for diagonalization 0.262 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.151 sec Total time needed 0.416 sec 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 396.2507999999998 AuxInfo=1/0/N:23,18,27,28,21,26,17,16,24,25,15,19,22,20,11,13,14,12,10,9,5,6,2,3,7,8,4,1/E:(3,4)(9,10)(16,17)(23,24)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,22.1,23.1,24.1/rA:46SO1O1OO1O1OONNN2NN2N2C3C3C3CC3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s9;;;;s1s9;s15;s11s16;s9;s4s5s16;s6s10s12;s4;s12s13s14;s21;s7s13;s8s14;s24s25;s7;s8;s17;s10;s18;s18;s18;s21;s21;s23;s23;s23;s26;s27;s27;s27;s28;s28;s28;s12;/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 8 396.2507999999998 AuxInfo=1/0/N:23,18,27,28,21,26,17,16,24,25,15,19,22,20,11,13,14,12,10,9,5,6,2,3,7,8,4,1/E:(3,4)(9,10)(16,17)(23,24)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,22.1,23.1,24.1/rA:46SO1O1OO1O1OONNN2NN2N2C3C3C3CC3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s9;;;;s1s9;s15;s11s16;s9;s4s5s16;s6s10s12;s4;s12s13s14;s21;s7s13;s8s14;s24s25;s7;s8;s17;s10;s18;s18;s18;s21;s21;s23;s23;s23;s26;s27;s27;s27;s28;s28;s28;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1797.78102789 3105.29016664 -4903.07119454 -8639.03158390 3735.96038936 -3589.20687519 1791.42584730 2.00354755 107.999945752094 107.999945752094 215.999891504189 -147.482746412852 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 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 -2426.5319 -524.9617 -524.9037 -524.8644 -523.4799 -523.4445 -523.1734 -522.9788 -395.4535 -394.0327 -393.7421 -393.4192 -392.8373 -392.7027 -284.0149 -283.6017 -283.4135 -283.0644 -283.0240 -281.8164 -281.4602 -281.3379 -281.1151 -280.6483 -280.6281 -280.4263 -279.9017 -279.6948 -224.1136 -168.4837 -168.4231 -168.3730 -34.0933 -33.8007 -33.5409 -33.3815 -32.8287 -32.7070 -31.2591 -31.1985 -30.8671 -29.1400 -28.5315 -27.8677 -26.7160 -25.8694 -25.2341 -24.6057 -23.6597 -23.0279 -22.6921 -22.3635 -21.8061 -21.5400 -20.7327 -20.3911 -20.0111 -19.0097 -18.8839 -18.7226 -18.4072 -18.0979 -17.6127 -17.2148 -16.9892 -16.8710 -16.6891 -16.5801 -16.3829 -16.3227 -16.1297 -15.9950 -15.9641 -15.7929 -15.3728 -15.2758 -15.0453 -15.0046 -14.8875 -14.8480 -14.6799 -14.2726 -14.2121 -13.8031 -13.6252 -13.4304 -13.1013 -13.0144 -12.9533 -12.8703 -12.6981 -12.5398 -12.2244 -12.1184 -12.0700 -11.8129 -11.5498 -11.3519 -11.0809 -10.9545 -10.7660 -10.6965 -10.4830 -10.4477 -10.4026 -9.9475 -9.8364 -9.0273 0.5235 1.0867 1.5182 2.1413 2.7130 3.0474 3.2711 3.6818 3.7837 3.8638 3.9311 4.0561 4.2858 4.3575 4.4101 4.4509 4.5226 4.5581 4.6506 4.9248 5.0152 5.0716 5.1928 5.2154 5.2176 5.2987 5.4255 5.5396 5.6925 5.7431 5.8814 6.0550 6.1403 6.4013 6.4839 6.5174 6.6931 6.8333 7.1081 7.1599 7.3404 7.4124 7.5033 7.7493 7.7725 7.9673 8.0827 8.2348 8.2850 8.3774 8.4348 8.4584 8.6553 8.7791 8.8847 9.1201 9.2024 9.3075 9.4068 9.5284 9.6505 9.8756 9.9123 10.0458 10.1899 10.2753 10.3119 10.4801 10.7009 10.8452 10.9507 11.1717 11.1973 11.3216 11.4738 11.5682 11.7054 11.8020 11.8770 12.0654 12.1294 12.2460 12.3438 12.5571 12.6157 12.6614 12.7559 12.8161 12.8503 13.0533 13.1306 13.1962 13.2882 13.3727 13.4546 13.5432 13.5728 13.7433 13.7539 13.8829 13.9404 14.0639 14.1111 14.1887 14.2988 14.4179 14.4462 14.5430 14.6734 14.7795 14.9000 15.0693 15.2388 15.2663 15.3256 15.4626 15.5578 15.5950 15.7318 15.9543 15.9894 16.1949 16.2373 16.2922 16.4250 16.5629 16.7154 16.8281 16.8570 17.0482 17.2510 17.3499 17.4443 17.6297 17.7675 17.9329 18.0512 18.2747 18.3695 18.5499 18.6033 18.7465 18.8020 18.9512 18.9988 19.1607 19.3158 19.4795 19.5941 19.7178 19.8068 19.9560 20.0606 20.2237 20.2456 20.3967 20.5868 20.7886 20.8888 21.0508 21.1159 21.3696 21.3962 21.5139 21.6632 21.7562 21.8792 21.9501 22.1751 22.3040 22.3857 22.4567 22.6879 22.7706 23.0098 23.1358 23.2001 23.3648 23.4134 23.5635 23.6484 23.8721 24.0487 24.1788 24.3278 24.4116 24.7146 24.7672 24.8191 24.9285 24.9824 25.3708 25.4411 25.7155 25.8537 26.0905 26.1186 26.3198 26.5538 26.6218 26.9022 26.9926 27.0458 27.2001 27.2634 27.3743 27.4421 27.6538 27.7110 27.8323 27.9799 28.1727 28.2984 28.3159 28.6481 28.8382 28.9386 29.0161 29.1269 29.3380 29.4459 29.5838 29.6384 29.7373 29.9294 30.0539 30.1119 30.1420 30.4161 30.6981 30.7214 31.0006 31.1135 31.3752 31.5946 31.6561 31.8585 31.9203 32.0811 32.1008 32.4304 32.4411 32.5838 32.9016 33.0570 33.1779 33.2671 33.3550 33.5132 33.7364 33.7867 33.9151 34.1447 34.4137 34.6742 34.7712 34.8179 35.0582 35.1006 35.3100 35.5107 35.6288 35.8182 36.0487 36.2997 36.4665 36.6487 36.7310 36.9739 37.2765 37.6237 37.7010 37.8866 38.1035 38.1484 38.2623 38.3300 38.5376 38.6662 38.8781 39.0753 39.1834 39.4858 39.7564 39.7925 40.0261 40.1354 40.1512 40.4726 40.4911 40.7260 40.8202 40.9689 41.0907 41.1352 41.2302 41.5118 41.5368 41.6783 41.7804 41.9478 42.0022 42.1398 42.2955 42.3389 42.4730 42.6194 42.6723 42.8719 43.0909 43.1384 43.2676 43.4628 43.4921 43.8311 43.9140 43.9488 44.1046 44.2319 44.3256 44.4604 44.6201 44.7708 44.8979 45.0080 45.2067 45.4186 45.5498 45.6818 45.7440 45.8685 46.0573 46.1690 46.4035 46.5094 46.7677 47.0176 47.1225 47.3948 47.4236 47.6386 47.6797 48.0732 48.2503 48.4360 48.6273 48.7324 48.8153 48.9383 49.1540 49.5414 49.7692 49.9856 50.2277 50.6331 50.7291 50.8688 51.1662 51.5628 51.7091 51.9437 52.0218 52.1783 52.4594 52.7578 52.8969 53.1095 53.1728 53.2940 53.4175 53.6878 53.7534 53.9367 54.1212 54.2543 54.5882 54.7889 54.9818 55.2137 55.6149 55.6817 56.1107 56.3269 56.4908 56.7537 56.9355 57.0614 57.2365 57.3794 57.6159 57.7633 57.9005 58.3569 58.4656 58.8829 59.0527 59.1095 59.2422 59.5930 59.8249 60.0409 60.1773 60.3721 60.5308 60.7159 61.1430 61.4322 61.5549 61.7070 62.1241 62.3320 62.5635 62.9891 63.1808 63.3949 63.6469 63.8558 64.1312 64.2316 64.4931 64.6835 64.9687 65.3422 65.5272 66.0156 66.0536 66.1982 66.2852 66.6268 66.6869 67.1122 67.4346 67.6096 67.7781 68.0023 68.2684 68.2846 68.5433 68.8624 69.0352 69.2246 69.2773 69.5612 69.8458 70.0221 70.2136 70.2975 70.4060 70.5925 70.9054 71.1451 71.8480 71.9806 72.0730 72.2263 72.2811 72.4867 72.5773 72.6161 72.9293 73.1924 73.4516 73.6362 74.0380 74.1456 74.3206 74.5441 74.8082 75.4059 75.5946 75.8086 76.0427 76.2317 76.3309 76.3692 76.6467 77.2246 77.3029 77.5748 77.7648 77.9499 78.1368 78.1554 78.3673 78.5280 78.7178 78.7674 78.8818 79.0359 79.1559 79.2663 79.5673 79.5858 79.7040 80.0118 80.0645 80.1915 80.2423 80.3627 80.5049 80.6448 80.8025 81.0046 81.1241 81.1941 81.5361 81.5851 81.7975 81.8819 82.1326 82.2570 82.3121 82.5633 82.7482 82.8177 82.8735 83.0726 83.2271 83.2423 83.4664 83.5335 83.5978 83.7048 83.8163 83.8875 84.0128 84.1777 84.3486 84.4725 84.5666 84.7745 84.9700 85.2057 85.3514 85.4356 85.8214 85.9174 85.9847 86.0571 86.1710 86.3496 86.4881 86.6678 86.7280 86.8310 87.0275 87.0763 87.1716 87.3074 87.4041 87.4682 87.7827 87.9841 88.0019 88.1384 88.1945 88.2483 88.3797 88.5518 88.6233 88.8902 88.9382 89.2967 89.4863 89.6591 89.9231 90.1510 90.3813 90.4247 90.5557 90.7446 90.8625 91.4089 91.5723 91.7570 91.9216 92.0282 92.1961 92.2244 92.2411 92.3752 92.5231 92.5936 92.7325 92.8114 92.9408 93.1092 93.2079 93.3182 93.6735 93.6878 93.7766 94.0481 94.2128 94.2745 94.4873 94.7043 94.8914 95.0374 95.0639 95.3427 95.4916 95.5816 95.7103 95.8542 95.9921 96.3062 96.4042 96.5671 96.8459 96.9361 97.1302 97.2518 97.3196 97.3542 97.5431 97.5870 97.6542 97.8047 98.0500 98.3629 98.5407 98.6081 98.7476 98.8813 99.0740 99.3341 99.4981 99.6042 99.8415 100.0302 100.3720 100.6012 100.9149 101.0358 101.2221 101.5710 101.6797 102.0807 102.2434 102.3112 102.5663 102.6376 102.7079 103.2712 103.3058 103.5253 103.5879 103.7450 103.9483 104.1539 104.4130 104.5237 104.6194 104.8537 104.9017 105.2445 105.4823 105.6456 105.9681 106.0648 106.1557 106.2365 106.3961 106.5506 106.6895 106.8053 106.9680 107.3539 107.5931 107.8238 107.8581 108.0683 108.2687 108.5952 108.7397 108.9879 109.1743 109.2579 109.4857 109.6905 109.8185 110.0668 110.2005 110.3521 110.7276 110.7720 110.8711 111.2923 111.5495 111.6345 111.6723 111.9824 112.0079 112.2113 112.3083 112.4092 112.8233 112.9427 113.3996 113.4319 113.4971 113.7631 113.7871 113.8584 114.1107 114.2423 114.3745 114.4927 114.5993 114.6758 114.8293 114.8946 115.1123 115.3004 115.6039 115.7943 116.1081 116.3124 116.6242 116.7485 117.1698 117.3660 117.4671 117.8365 117.8851 117.9251 118.0670 118.2526 118.5116 118.7021 118.8627 119.2571 119.5627 119.7417 119.9442 120.4469 120.7486 120.9223 121.0856 121.8334 121.8637 122.1506 122.3084 122.3405 122.7473 122.8709 123.0782 123.3136 123.8299 124.1518 124.2660 124.6785 124.6993 125.4753 125.6132 125.8814 126.1644 126.2090 126.5930 126.6371 126.8328 127.2379 127.5920 128.0085 128.0951 128.3743 128.5745 128.6606 129.1377 129.2701 129.3498 129.6945 129.8624 130.1133 130.4386 130.6887 131.3186 131.3387 132.4763 132.5991 132.9541 133.1765 133.3193 133.5143 133.6469 134.0290 134.0540 134.2985 134.5452 134.8104 134.9712 135.3509 135.4422 135.5006 135.6320 136.4346 136.6122 136.9613 137.3696 137.6037 137.9942 138.0153 138.2457 138.4271 138.5288 138.6555 139.4077 139.7719 139.9075 139.9747 140.0146 140.2937 140.3885 140.6389 140.7265 140.9401 141.0286 141.2553 141.3017 141.5946 141.8687 142.1219 142.2468 142.3007 142.4226 142.5590 142.6635 142.8649 142.9082 143.0838 143.2535 143.3787 143.4564 143.6630 143.7917 143.9178 144.0934 144.2232 144.4408 144.6086 144.6813 144.8031 144.9363 145.2903 145.5134 145.6986 145.7791 146.0281 146.3154 146.5096 146.7884 146.9143 147.0575 147.2677 147.3527 147.4685 147.7097 147.9015 148.0410 148.0718 148.1840 148.4433 148.5151 148.6264 148.8056 148.9380 149.0631 149.2494 149.4738 149.8869 150.1227 150.2608 150.3584 150.9431 151.1064 151.8510 151.8923 152.2050 152.3964 152.5763 152.6857 152.7576 152.9280 153.2685 153.5465 153.6218 154.0257 154.0560 154.2844 154.5522 154.6560 154.8090 155.1026 155.1644 155.3739 155.8048 155.9344 156.0415 156.0740 156.2209 156.3798 156.9048 157.1666 157.8251 157.9637 158.2368 158.4621 159.2012 159.5129 159.8954 160.0363 160.6937 161.0078 161.3749 161.6430 162.4538 163.5616 163.7774 163.9795 164.6034 164.8463 165.4736 166.2636 166.4796 167.2888 168.1173 168.1312 168.2944 168.4803 168.5651 170.6626 171.3551 172.0672 172.4767 172.8303 173.2265 173.7907 173.9543 175.0185 175.7241 176.4522 176.6969 177.2839 177.8337 177.8587 178.5667 178.7259 179.6805 179.8120 180.3090 181.9806 182.4294 183.4956 184.8335 185.0835 185.2457 185.7028 186.2572 186.6074 186.9421 187.0663 187.3537 188.2044 188.3774 188.5484 188.8438 188.9340 190.5681 190.8802 191.3771 191.6533 192.1387 193.0176 193.2618 194.0422 195.6815 196.3998 196.8430 197.5210 197.5459 200.6872 200.9860 201.1892 201.3695 205.3678 205.6232 206.6774 206.7720 207.0281 214.2162 216.9155 260.1601 264.9078 277.4877 619.5393 630.0357 630.3099 635.1217 637.4491 639.1353 640.1228 641.4343 643.8976 644.9504 645.5751 646.3335 646.4873 647.5463 649.6319 880.9700 887.7752 892.6234 894.6954 899.6615 906.3693 1193.1762 1199.2932 1200.4832 1202.1008 1207.8666 1209.5893 1209.6998 -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 O N N N N N N 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 0.855893 -0.437208 -0.434748 -0.272530 -0.424601 -0.389960 -0.261812 -0.264332 0.183200 -0.207513 -0.280354 -0.164421 -0.410934 -0.407871 -0.122973 -0.103478 -0.053457 -0.172482 0.496876 0.344254 0.025581 0.356360 -0.249936 0.399965 0.385003 -0.305396 -0.140118 -0.125114 0.139917 0.218736 0.114249 0.122797 0.137796 0.087132 0.101648 0.086195 0.084960 0.093206 0.127809 0.106735 0.126460 0.127832 0.123784 0.108154 0.107178 0.167518 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 O N N N N N N 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 15.1441 8.4372 8.4347 8.2725 8.4246 8.3900 8.2618 8.2643 6.8168 7.2075 7.2804 7.1644 7.4109 7.4079 6.1230 6.1035 6.0535 6.1725 5.5031 5.6557 5.9744 5.6436 6.2499 5.6000 5.6150 6.3054 6.1401 6.1251 0.8601 0.7813 0.8858 0.8772 0.8622 0.9129 0.8984 0.9138 0.9150 0.9068 0.8722 0.8933 0.8735 0.8722 0.8762 0.8918 0.8928 0.8325 16.0000 8.0000 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 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 0.8559 -0.4372 -0.4347 -0.2725 -0.4246 -0.3900 -0.2618 -0.2643 0.1832 -0.2075 -0.2804 -0.1644 -0.4109 -0.4079 -0.1230 -0.1035 -0.0535 -0.1725 0.4969 0.3443 0.0256 0.3564 -0.2499 0.4000 0.3850 -0.3054 -0.1401 -0.1251 0.1399 0.2187 0.1142 0.1228 0.1378 0.0871 0.1016 0.0862 0.0850 0.0932 0.1278 0.1067 0.1265 0.1278 0.1238 0.1082 0.1072 0.1675 5.9105 2.0667 2.0672 2.1459 2.0620 2.1216 2.1617 2.1479 3.3521 3.0938 2.8985 3.1636 2.9645 2.9702 4.0826 3.6964 4.0998 3.8618 4.1092 4.3966 3.8735 4.2489 3.9141 4.0178 4.0552 3.9391 3.8547 3.8774 1.0145 1.0514 1.0091 0.9953 0.9973 1.0112 0.9953 1.0058 1.0101 1.0113 1.0225 0.9952 0.9950 0.9987 0.9941 0.9969 0.9969 1.0362 5.9105 2.0667 2.0672 2.1459 2.0620 2.1216 2.1617 2.1479 3.3521 3.0938 2.8985 3.1636 2.9645 2.9702 4.0826 3.6964 4.0998 3.8618 4.1092 4.3966 3.8735 4.2489 3.9141 4.0178 4.0552 3.9391 3.8547 3.8774 1.0145 1.0514 1.0091 0.9953 0.9973 1.0112 0.9953 1.0058 1.0101 1.0113 1.0225 0.9952 0.9950 0.9987 0.9941 0.9969 0.9969 1.0362 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.9045 1.9240 0.9931 0.9058 1.2223 0.8854 1.8619 1.9956 1.2189 0.8772 1.1987 0.8910 1.0723 1.3324 0.8913 1.1506 0.8856 0.1559 1.6263 1.1112 1.1147 0.9491 1.4464 1.2991 1.4978 1.3473 1.4048 1.3230 0.9960 0.9744 0.9750 0.9709 0.9688 0.9512 0.9949 0.9859 0.9879 0.9846 0.9898 1.3930 1.3852 0.9811 0.9798 0.9866 0.9682 0.9851 0.9780 0.9780 0 1 0 2 0 9 0 14 3 18 3 20 4 18 5 19 6 23 6 26 7 24 7 27 8 10 8 14 8 17 9 19 9 29 10 14 10 16 11 19 11 21 11 45 12 21 12 23 13 21 13 24 14 15 15 16 15 18 16 28 17 30 17 31 17 32 20 22 20 33 20 34 22 35 22 36 22 37 23 25 24 25 25 38 26 39 26 40 26 41 27 42 27 43 27 44 -0.026099018 -1797.807126909094 -9.42970 7.97095 -1.45875 10.58854 -9.70034 0.88820 10.57629 -9.33246 1.24384 2.11281 5.37035