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 S O O O O O N N N N N N N N N N 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 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 5 408.2680999999998 AuxInfo=1/0/N:21,24,28,29,27,19,18,25,26,20,17,23,22,9,15,16,13,11,10,8,14,7,12,4,2,3,5,6,1/E:(3,4)(8,9)(15,16)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,18.2,19.2,21.2,24.1,25.1,26.1/rA:45SO1O1O1OONNN2N2N2NNN2N2N2C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s7;;;s10;;s11s12;;;s1s7;s17;s9s18;s10s11s18;s7;s4s8s13;s13s15s16;s12;s5s15;s6s16;s25s26;s5;s6;s19;s8;s21;s21;s21;s24;s24;s24;s27;s28;s28;s28;s29;s29;s29;s13;/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 1599 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 220 Dim 1134 ENuc 3209.3176582251 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 1.644e-05 Time for diagonalization 0.402 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.309 sec Total time needed 0.715 sec 16 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 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 1 408.2680999999998 AuxInfo=1/0/N:21,24,28,29,27,19,18,25,26,20,17,23,22,9,15,16,13,11,10,8,14,7,12,4,2,3,5,6,1/E:(3,4)(8,9)(15,16)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,18.2,19.2,21.2,24.1,25.1,26.1/rA:45SO1O1O1OONNN2N2N2NNN2N2N2C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s7;;;s10;;s11s12;;;s1s7;s17;s9s18;s10s11s18;s7;s4s8s13;s13s15s16;s12;s5s15;s6s16;s25s26;s5;s6;s19;s8;s21;s21;s21;s24;s24;s24;s27;s28;s28;s28;s29;s29;s29;s13;/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 8 408.2680999999998 AuxInfo=1/0/N:21,24,28,29,27,19,18,25,26,20,17,23,22,9,15,16,13,11,10,8,14,7,12,4,2,3,5,6,1/E:(3,4)(8,9)(15,16)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,18.2,19.2,21.2,24.1,25.1,26.1/rA:45SO1O1O1OONNN2N2N2NNN2N2N2C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s7;;;s10;;s11s12;;;s1s7;s17;s9s18;s10s11s18;s7;s4s8s13;s13s15s16;s12;s5s15;s6s16;s25s26;s5;s6;s19;s8;s21;s21;s21;s24;s24;s24;s27;s28;s28;s28;s29;s29;s29;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1826.96503410 3209.31765823 -5036.28269232 -8883.36493436 3847.08224204 -3647.58885370 1820.62381960 2.00348299 109.999984737361 109.999984737361 219.999969474722 -150.532288829644 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.4472 -524.8935 -524.8265 -523.4175 -523.3779 -522.9001 -396.3791 -395.2767 -394.8221 -393.9507 -393.9501 -393.6537 -393.5484 -393.3164 -392.7392 -392.6233 -283.9353 -283.3257 -282.9789 -282.9455 -281.8443 -281.6114 -281.5462 -281.2820 -281.0539 -280.5050 -280.5033 -280.4814 -279.8258 -224.0303 -168.4007 -168.3379 -168.2913 -35.4065 -34.0088 -33.4675 -33.3073 -32.7118 -32.6242 -31.1178 -30.8113 -29.7530 -29.0551 -28.4472 -28.2986 -27.7850 -26.5327 -25.7319 -25.1545 -24.2166 -23.5873 -23.0099 -22.6098 -22.2862 -21.7206 -21.4581 -20.7175 -20.5955 -20.0144 -19.6091 -18.9280 -18.7206 -18.5513 -18.2572 -17.7549 -17.5085 -17.2733 -17.0225 -16.7748 -16.6999 -16.3949 -16.2311 -16.0832 -15.9966 -15.9180 -15.6754 -15.3756 -15.1609 -15.0488 -14.9543 -14.8109 -14.7952 -14.7100 -14.6005 -14.2035 -13.7958 -13.6818 -13.4943 -12.9459 -12.9011 -12.8038 -12.6356 -12.4628 -12.1089 -12.0033 -11.7753 -11.7441 -11.6632 -11.5513 -11.4534 -11.0392 -11.0345 -10.7210 -10.6336 -10.6153 -10.3920 -10.3266 -9.7899 -9.1592 -8.9454 0.7481 1.1636 1.3406 1.6035 2.4451 2.9960 3.1593 3.2017 3.7360 3.8430 3.9917 4.0595 4.1925 4.3645 4.3873 4.5011 4.5680 4.6421 4.6674 4.7669 4.9148 5.1040 5.1492 5.1653 5.2854 5.3510 5.4748 5.5717 5.6979 5.7538 5.8924 6.1701 6.2746 6.3921 6.4887 6.6682 6.7340 6.8024 6.9489 7.1773 7.2346 7.3714 7.5260 7.6388 7.7454 7.7979 7.9196 8.2364 8.2998 8.4336 8.4995 8.5635 8.5944 8.8216 8.9366 9.0790 9.2288 9.3609 9.4968 9.6199 9.8293 9.8859 10.0114 10.0408 10.2232 10.2547 10.4636 10.5344 10.6787 10.7391 10.9764 11.1051 11.2298 11.3229 11.4618 11.5096 11.7395 11.8111 11.9394 12.0464 12.1413 12.1994 12.3579 12.4458 12.5835 12.6308 12.6595 12.8583 12.9042 13.0572 13.1718 13.2469 13.3081 13.3587 13.4900 13.5704 13.6078 13.6942 13.7830 13.8563 13.8772 14.0596 14.0961 14.1345 14.2486 14.4053 14.4873 14.5655 14.6127 14.8773 14.9307 14.9315 15.0166 15.1153 15.1734 15.3516 15.4522 15.6061 15.7855 15.9266 15.9862 16.0593 16.2595 16.3056 16.3671 16.5245 16.5483 16.6339 16.8525 17.0291 17.0663 17.1836 17.4001 17.4889 17.7466 17.7817 18.0711 18.0798 18.1757 18.3535 18.5637 18.6650 18.7437 18.8466 18.9788 19.1082 19.2485 19.3212 19.3866 19.4705 19.6812 19.8110 19.9676 19.9801 20.0193 20.1215 20.2948 20.4326 20.5585 20.7054 20.9265 21.0602 21.3284 21.4060 21.4979 21.5377 21.6793 21.7167 21.8897 22.1316 22.2139 22.2904 22.4600 22.5568 22.6743 22.8002 22.9490 23.0483 23.2418 23.3402 23.4791 23.6538 23.8219 23.9989 24.0511 24.1946 24.3828 24.5295 24.7974 24.8748 24.9527 25.2268 25.2969 25.3315 25.5910 25.6281 25.7870 25.9022 26.0951 26.4277 26.5202 26.6975 26.7857 26.9431 27.1656 27.3474 27.4906 27.5895 27.7007 27.7773 27.9477 27.9821 28.2085 28.3258 28.4788 28.6138 28.6701 28.7774 28.8290 29.0554 29.2090 29.3149 29.4993 29.6943 29.7853 29.9097 30.0221 30.1986 30.3188 30.4910 30.6280 30.7309 30.8202 31.1463 31.2751 31.4476 31.7512 31.8280 31.9850 32.0855 32.2322 32.2441 32.6066 32.7452 32.8512 33.0006 33.1945 33.3246 33.4101 33.4920 33.5933 33.7737 34.0068 34.2309 34.4852 34.5723 34.7902 34.9848 35.1342 35.3676 35.4536 35.5879 35.7967 36.0679 36.1152 36.2144 36.7066 36.7978 37.0525 37.2115 37.4798 37.7261 37.9165 37.9566 38.1889 38.3604 38.4895 38.5340 38.6104 38.8278 39.2602 39.3995 39.5068 39.8114 39.9668 40.0429 40.1612 40.2715 40.3746 40.5453 40.7038 40.8709 41.0036 41.0436 41.2052 41.2475 41.2991 41.4095 41.5909 41.7867 41.9628 42.0194 42.1664 42.3106 42.3842 42.4574 42.7784 42.8236 43.0753 43.1778 43.2116 43.4694 43.6044 43.8116 43.8744 43.9638 44.0388 44.1726 44.3038 44.4049 44.4476 44.7800 44.8474 44.9684 45.1976 45.2284 45.4642 45.5020 45.6627 45.8805 46.0748 46.1828 46.2789 46.5949 46.6033 46.7762 47.0897 47.2369 47.4101 47.5434 47.7121 47.9436 47.9764 48.2443 48.4245 48.6459 48.6880 48.8575 48.9296 49.0382 49.2142 49.5977 49.7574 50.0792 50.2551 50.5523 50.6904 50.8232 51.2422 51.3736 51.5389 51.8759 52.0051 52.0893 52.1308 52.4596 52.7861 52.8226 53.0328 53.2919 53.4231 53.5096 53.5793 53.7928 53.9850 54.1527 54.3324 54.6638 54.8491 54.9551 55.2032 55.4899 55.7519 55.7549 56.0021 56.3138 56.4387 56.5032 56.7113 57.1293 57.3594 57.4987 57.7559 57.8266 57.9038 58.0656 58.4002 58.5716 59.0918 59.2343 59.5701 59.6893 60.0090 60.1776 60.2424 60.6646 61.2778 61.3399 61.5187 61.7793 61.9214 62.0830 62.4242 62.6945 62.8552 63.1094 63.3332 63.6223 63.7633 63.9662 64.1702 64.2620 64.4609 64.6392 64.9054 65.0493 65.4235 65.7725 65.9979 66.3152 66.4523 66.6778 66.9017 67.1871 67.5324 67.6624 68.0116 68.0177 68.2423 68.3047 68.4761 68.7332 69.0005 69.1847 69.4644 69.6109 69.6998 69.8269 70.1241 70.3016 70.3558 70.5119 70.5709 70.9344 70.9923 71.0326 71.6714 72.0149 72.1055 72.1502 72.2798 72.4076 72.5689 72.8161 73.2890 73.6276 73.9784 74.0813 74.3098 74.4876 74.8139 75.2482 75.6051 75.9258 75.9633 76.2341 76.4282 76.6670 76.7835 77.1230 77.4330 77.6244 77.6635 77.7104 77.9255 78.2126 78.2288 78.3635 78.4305 78.6445 78.8525 78.8986 79.0338 79.3148 79.4169 79.6322 79.7207 80.0029 80.0817 80.2003 80.2293 80.3925 80.7203 80.7843 81.1377 81.2015 81.3307 81.5652 81.6504 81.7656 81.8434 81.9980 82.1707 82.2542 82.3855 82.4571 82.5747 82.8156 83.0310 83.0581 83.2616 83.3980 83.5621 83.6305 83.8453 83.9145 84.0608 84.1005 84.2978 84.3577 84.5186 84.6630 84.8681 85.0231 85.1629 85.4146 85.5097 85.6909 86.0153 86.1676 86.2334 86.3869 86.4536 86.5118 86.8508 87.0067 87.0671 87.2557 87.2983 87.3383 87.7599 87.7988 88.0621 88.1833 88.2136 88.2651 88.4244 88.5356 88.7234 88.8150 88.9477 89.3649 89.6095 89.6734 89.7677 89.8704 90.3222 90.5255 90.6304 90.8300 91.1010 91.3572 91.5755 91.6005 91.6753 91.8740 92.1402 92.2304 92.2907 92.4515 92.5974 92.7083 92.7966 92.9266 93.0798 93.1370 93.2401 93.4325 93.5928 93.7476 93.8236 94.1850 94.2086 94.5538 94.7540 94.7891 95.0207 95.1227 95.1802 95.2580 95.5286 95.6637 95.7966 95.8591 95.9808 96.2062 96.2877 96.5551 96.7886 96.8331 97.0433 97.1195 97.4638 97.5497 97.6849 97.7862 97.8716 98.0222 98.2633 98.4679 98.6326 98.8315 98.9342 99.1707 99.2819 99.5563 99.8083 99.9127 100.1155 100.1997 100.3639 100.5644 100.8482 100.9117 100.9254 101.1504 101.5003 101.8115 102.1913 102.5599 102.6113 102.7123 102.9182 102.9670 103.4013 103.4299 103.6913 103.8042 104.0206 104.2615 104.3430 104.4864 104.6024 104.7695 104.9090 105.2736 105.5352 105.7427 105.9499 106.0585 106.1155 106.2672 106.4875 106.6636 106.7687 106.9045 107.1763 107.3835 107.5321 107.8622 108.1133 108.2863 108.3523 108.5745 108.7615 108.9079 109.0527 109.1604 109.4776 109.5229 109.6607 109.8280 110.1606 110.1930 110.5634 110.7563 110.8298 110.9427 111.3703 111.6233 111.7213 111.8767 112.0479 112.0945 112.3729 112.4135 112.6661 112.8211 112.9426 113.4649 113.5746 113.7903 113.8265 113.9026 114.1731 114.2386 114.4612 114.6795 114.7813 114.8108 114.9908 115.0826 115.2475 115.4705 115.7182 115.8321 116.1485 116.3984 116.5645 116.8256 117.1669 117.3928 117.4786 117.6016 117.8620 117.9464 118.1754 118.3213 118.6056 118.7534 118.9950 119.6669 119.7297 120.0044 120.2027 120.2426 120.8509 121.1764 121.4776 121.5557 122.0099 122.3806 122.5437 122.9457 123.0470 123.3249 123.6302 123.9589 124.2209 124.3046 124.5574 124.7234 125.1006 125.5781 125.7121 126.2114 126.5344 126.6808 126.8414 127.0540 127.2747 127.6373 128.4788 128.5144 128.6946 128.7715 128.9742 129.2278 129.3894 129.5398 129.6476 129.8902 130.0854 130.4373 130.6763 130.7708 131.1465 131.3109 131.8071 132.5816 132.6377 132.7113 133.0312 133.1150 133.5424 133.6305 133.6808 133.8408 134.2171 134.3243 134.5307 134.9728 135.2872 135.3529 135.4838 135.5479 135.6373 135.9747 136.4186 136.4601 136.7333 136.9623 136.9966 137.3233 137.5754 137.9304 138.3845 138.4706 138.5850 138.8358 139.4575 139.5560 139.9019 140.0101 140.0921 140.1976 140.3813 140.5164 140.6384 140.7657 140.8853 140.9831 141.0537 141.4002 141.5725 141.8512 142.0078 142.1388 142.2072 142.3650 142.4507 142.4874 142.6842 142.7978 142.9148 142.9783 143.0222 143.1285 143.2837 143.5102 143.6066 143.7526 143.8043 144.0943 144.2039 144.3238 144.5142 144.5976 144.8075 144.8913 145.0816 145.2364 145.5936 145.8368 145.9457 146.2302 146.5137 146.6785 146.7187 146.8720 147.1198 147.1774 147.3111 147.4163 147.5449 147.7150 147.9362 147.9904 148.1466 148.2547 148.4423 148.6855 148.8276 148.9717 149.0126 149.3337 149.4714 149.6366 149.9781 150.1696 150.4561 151.0259 151.3539 151.4789 151.9084 152.1153 152.5095 152.6282 152.7446 152.9891 153.2652 153.6486 153.7860 154.1287 154.1539 154.2891 154.6131 154.7823 154.8785 155.2772 155.3400 155.4624 155.6766 155.9140 156.0871 156.1416 156.2452 156.3908 156.7795 156.7832 157.0546 157.4273 157.9168 158.3224 158.5096 159.3339 159.7452 159.7959 159.9690 160.2654 160.7672 161.0568 161.5127 162.5507 163.0169 163.5397 163.9268 164.0336 164.3359 164.8539 164.9523 165.5907 166.0236 166.5533 167.2528 167.5502 168.1517 168.2945 168.5340 168.6241 170.6773 171.4573 171.6924 172.4136 173.4188 174.0399 174.9274 175.6010 176.1000 176.5628 176.9551 177.7247 177.9202 178.3945 178.7663 179.7463 180.4382 180.4635 182.0946 183.5275 184.9197 185.2096 185.4611 186.4693 186.7408 187.1217 187.4141 188.3190 188.3962 188.8618 188.9889 190.4482 190.6873 190.9762 191.4778 191.7049 192.1783 193.3790 194.0315 195.7838 196.6017 196.9857 197.6953 199.2346 201.0382 201.2486 201.4339 205.7221 207.0488 207.2175 214.2960 217.1878 260.5809 264.8710 277.5432 619.6523 630.0970 630.5700 635.1526 637.2487 640.3302 641.6213 643.9803 644.8878 645.6745 646.5127 647.7904 647.9396 650.0093 874.4517 881.0490 881.9283 885.0557 887.8740 893.1186 894.7906 896.8461 900.2003 906.5820 1193.8036 1199.5807 1201.5661 1207.9536 1209.7145 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 S O O O O O N N N N N N N N N N 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 0.850179 -0.438036 -0.440641 -0.396172 -0.265451 -0.262676 0.179591 -0.200115 -0.280061 -0.270398 -0.190837 0.233709 -0.163121 -0.178709 -0.408710 -0.412332 -0.140471 -0.128397 -0.061172 0.289880 -0.175313 0.352448 0.356261 -0.153860 0.384098 0.406602 -0.307663 -0.125270 -0.134368 0.136937 0.215643 0.121490 0.137477 0.113061 0.123825 0.120797 0.122503 0.127609 0.122906 0.107125 0.108171 0.125183 0.111155 0.120438 0.166688 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 S O O O O O N N N N N N N N N N 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 15.1498 8.4380 8.4406 8.3962 8.2655 8.2627 6.8204 7.2001 7.2801 7.2704 7.1908 6.7663 7.1631 7.1787 7.4087 7.4123 6.1405 6.1284 6.0612 5.7101 6.1753 5.6476 5.6437 6.1539 5.6159 5.5934 6.3077 6.1253 6.1344 0.8631 0.7844 0.8785 0.8625 0.8869 0.8762 0.8792 0.8775 0.8724 0.8771 0.8929 0.8918 0.8748 0.8888 0.8796 0.8333 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 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 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 0.8502 -0.4380 -0.4406 -0.3962 -0.2655 -0.2627 0.1796 -0.2001 -0.2801 -0.2704 -0.1908 0.2337 -0.1631 -0.1787 -0.4087 -0.4123 -0.1405 -0.1284 -0.0612 0.2899 -0.1753 0.3524 0.3563 -0.1539 0.3841 0.4066 -0.3077 -0.1253 -0.1344 0.1369 0.2156 0.1215 0.1375 0.1131 0.1238 0.1208 0.1225 0.1276 0.1229 0.1071 0.1082 0.1252 0.1112 0.1204 0.1667 5.9087 2.0672 2.0559 2.1167 2.1465 2.1609 3.3474 3.0856 2.9076 2.9067 2.9461 3.3684 3.1631 2.8238 2.9726 2.9659 4.0664 3.7878 4.0956 4.0464 3.8642 4.3867 4.2507 3.8847 4.0554 4.0168 3.9438 3.8780 3.8634 1.0153 1.0542 0.9946 0.9982 1.0092 0.9927 0.9927 1.0010 1.0224 0.9941 0.9971 0.9968 0.9954 0.9962 0.9930 1.0369 5.9087 2.0672 2.0559 2.1167 2.1465 2.1609 3.3474 3.0856 2.9076 2.9067 2.9461 3.3684 3.1631 2.8238 2.9726 2.9659 4.0664 3.7878 4.0956 4.0464 3.8642 4.3867 4.2507 3.8847 4.0554 4.0168 3.9438 3.8780 3.8634 1.0153 1.0542 0.9946 0.9982 1.0092 0.9927 0.9927 1.0010 1.0224 0.9941 0.9971 0.9968 0.9954 0.9962 0.9930 1.0369 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.9052 1.9110 0.9900 0.9203 1.9888 1.1968 0.8919 1.2159 0.8790 1.0912 1.3102 0.8928 1.1525 0.8860 0.1550 1.6185 1.1353 0.1228 1.5713 1.3628 1.3912 1.1989 0.9205 1.1107 1.1147 0.9496 1.4970 1.3492 1.4495 1.2994 1.3998 1.3443 1.0054 0.9724 0.9713 0.9693 0.9747 0.9726 0.9725 0.9723 1.3866 1.3931 0.9807 0.9852 0.9779 0.9782 0.9867 0.9816 0.9695 0 1 0 2 0 7 0 16 3 21 4 24 4 27 5 25 5 28 6 8 6 16 6 20 7 21 7 30 8 16 8 18 9 11 9 13 9 19 10 13 10 19 11 13 11 23 12 21 12 22 12 44 14 22 14 24 15 22 15 25 16 17 17 18 17 19 18 29 20 31 20 32 20 33 23 34 23 35 23 36 24 26 25 26 26 37 27 38 27 39 27 40 28 41 28 42 28 43 -0.025530137 -1826.990564236770 9.84759 -8.13912 1.70847 -4.04224 2.68704 -1.35520 5.13549 -3.97667 1.15881 2.46947 6.27689