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 3065.2951824182 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 2.433e-05 Time for diagonalization 0.362 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.240 sec Total time needed 0.605 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1797.78180002 3065.29518242 -4863.07698243 -8559.13871577 3696.06173334 -3589.20600026 1791.42420024 2.00354891 108.000232091378 108.000232091378 216.000464182755 -147.482808981690 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 -2426.5390 -524.9483 -524.9032 -524.8464 -523.4880 -523.4518 -523.1547 -522.9724 -395.4343 -394.0231 -393.7477 -393.4073 -392.8359 -392.6893 -284.0159 -283.5745 -283.4056 -283.0573 -283.0129 -281.7752 -281.4332 -281.3197 -281.1229 -280.6306 -280.5935 -280.4070 -279.8921 -279.6158 -224.1197 -168.4886 -168.4300 -168.3802 -34.1019 -33.7723 -33.5323 -33.3766 -32.8150 -32.6974 -31.2380 -31.1911 -30.8787 -29.1346 -28.5226 -27.8588 -26.6886 -25.8565 -25.2251 -24.5682 -23.6519 -22.9972 -22.6902 -22.3639 -21.8020 -21.5142 -20.7246 -20.3629 -20.0102 -19.0165 -18.9013 -18.7175 -18.4127 -18.0436 -17.6128 -17.2112 -16.9970 -16.8444 -16.6715 -16.5172 -16.4235 -16.2870 -16.1228 -15.9840 -15.8644 -15.8325 -15.3996 -15.2617 -15.0489 -15.0175 -14.8799 -14.8348 -14.6584 -14.2672 -14.1447 -13.7669 -13.5973 -13.3829 -13.0344 -13.0024 -12.9454 -12.8668 -12.6927 -12.5505 -12.2230 -12.0928 -12.0597 -11.7739 -11.5499 -11.3127 -11.0745 -10.9698 -10.7691 -10.7118 -10.4728 -10.4473 -10.3977 -9.9229 -9.8048 -9.0173 0.5678 1.0973 1.5291 2.1723 2.9515 3.0999 3.2498 3.6943 3.8126 3.8697 3.9828 3.9943 4.2578 4.3506 4.4045 4.4714 4.5334 4.6022 4.8184 4.8867 5.0008 5.1166 5.2207 5.2716 5.3236 5.3814 5.4447 5.5987 5.6975 5.7094 5.8374 5.9931 6.1360 6.4227 6.4750 6.5687 6.7391 6.8743 6.9937 7.1835 7.2929 7.3988 7.5711 7.7018 7.7536 7.7988 8.0748 8.1735 8.3319 8.3539 8.4337 8.4952 8.6652 8.7926 8.8589 9.0140 9.1563 9.2150 9.5136 9.6055 9.6272 9.7625 9.9143 9.9753 10.2071 10.2822 10.4252 10.4947 10.6335 10.7033 10.9755 11.1072 11.2626 11.3512 11.3756 11.6022 11.7373 11.7706 11.8026 12.1224 12.1739 12.2165 12.3496 12.4688 12.6189 12.6642 12.7777 12.8504 12.8989 13.1126 13.1437 13.2036 13.3016 13.3698 13.3842 13.4444 13.5601 13.6269 13.8016 13.8950 13.9389 13.9935 14.1052 14.2103 14.3103 14.4151 14.4833 14.5974 14.6370 14.7577 14.8844 15.0703 15.1194 15.1530 15.3525 15.4883 15.5198 15.6169 15.8544 15.9889 16.0878 16.1084 16.1346 16.2815 16.4505 16.5061 16.6047 16.7196 16.8621 16.9883 17.2122 17.3244 17.4938 17.6416 17.8295 18.0027 18.1272 18.2374 18.3214 18.4681 18.5525 18.7154 18.7399 18.8619 18.9987 19.1330 19.2550 19.3942 19.4301 19.5253 19.7452 19.8357 19.9174 20.0262 20.1067 20.2345 20.4775 20.6082 20.8751 20.9134 20.9640 21.1601 21.2310 21.4208 21.5257 21.6366 21.7950 21.9074 22.0759 22.1792 22.2378 22.4979 22.5764 22.7745 22.8347 23.0362 23.1640 23.2918 23.4342 23.5738 23.7238 23.8969 23.9421 24.0906 24.4491 24.5404 24.7757 24.8151 24.9249 25.0775 25.1994 25.3003 25.3557 25.5961 25.8486 26.0464 26.1276 26.4161 26.4350 26.5659 26.7870 26.9727 27.1188 27.2097 27.2728 27.4575 27.5562 27.6941 27.7398 27.8590 28.0799 28.1542 28.2732 28.4184 28.6395 28.7930 28.8807 29.1328 29.2191 29.2722 29.3017 29.5904 29.6881 29.8416 29.9286 30.0031 30.1702 30.2345 30.5638 30.7029 30.8666 31.0559 31.1939 31.3779 31.5845 31.7184 31.7640 31.9061 32.0900 32.2664 32.3130 32.4447 32.7559 32.8643 32.9997 33.1385 33.3178 33.4494 33.5729 33.6585 33.8118 33.9344 34.1959 34.4408 34.5100 34.6309 34.7609 34.9918 35.0930 35.3572 35.5014 35.6123 35.7083 35.9055 36.0939 36.4471 36.6560 36.9468 37.0030 37.2245 37.4360 37.7386 37.8908 38.0406 38.1503 38.2069 38.2896 38.3322 38.5857 38.7129 39.0882 39.1600 39.4022 39.6322 39.8475 40.0388 40.0811 40.2472 40.4304 40.4344 40.6971 40.8486 41.0239 41.1210 41.1453 41.2886 41.3588 41.5522 41.5852 41.6955 41.7669 41.9162 42.0428 42.3311 42.4441 42.5111 42.5551 42.7042 42.8199 42.9159 43.0066 43.3356 43.3942 43.6977 43.7843 43.8648 43.9495 44.1092 44.2398 44.2807 44.4171 44.4534 44.5312 44.6830 44.9287 45.0848 45.1315 45.4363 45.6761 45.7050 45.9441 46.1169 46.2225 46.3596 46.4783 46.7098 46.7908 46.9943 47.1929 47.4320 47.5752 47.7440 47.8351 47.9536 48.2367 48.4266 48.5920 48.6622 48.9763 49.0241 49.2056 49.5991 49.7657 50.3263 50.6593 50.7629 50.8743 51.1578 51.3325 51.4700 51.8601 51.9824 52.2832 52.6360 52.7211 52.8705 53.1187 53.1622 53.2266 53.4084 53.5466 53.5832 53.9085 54.0895 54.2578 54.6671 54.7688 55.0558 55.2884 55.4100 55.7284 56.1337 56.2471 56.5698 56.7887 56.8583 57.0411 57.2803 57.5361 57.6190 57.6471 57.9099 58.1391 58.2984 58.5957 58.8062 59.0217 59.3327 59.5849 59.8589 59.9499 60.0534 60.2769 60.4837 60.7502 61.0338 61.4704 61.5278 61.7401 61.9953 62.1743 62.5469 62.9671 63.1505 63.4838 63.6222 63.8619 64.2199 64.3838 64.5940 64.8099 64.9568 65.0431 65.3142 65.8434 66.0343 66.1749 66.3164 66.5628 66.8341 67.1659 67.3972 67.5046 67.6865 67.7351 68.2563 68.3275 68.5145 68.8245 68.9987 69.1671 69.3991 69.5298 69.7438 69.9089 70.0881 70.1384 70.3931 70.6670 70.9632 71.3038 71.7244 71.8356 72.0238 72.1291 72.2269 72.4121 72.5138 72.6456 72.6880 72.9109 73.5808 73.6912 73.7561 74.0049 74.4898 74.7171 74.8235 75.4148 75.6350 75.9062 76.1379 76.2529 76.4175 76.6254 76.7054 76.9809 77.5164 77.6389 77.6833 78.0512 78.1515 78.3177 78.3784 78.5205 78.6894 78.8051 78.8609 78.9877 79.0330 79.2849 79.3784 79.6458 79.7203 79.9219 80.0672 80.1247 80.2439 80.5269 80.5654 80.7700 80.8817 81.0349 81.1630 81.2503 81.4110 81.6672 81.7264 81.8975 82.0905 82.2017 82.3988 82.6497 82.7229 82.7925 82.8519 83.0532 83.2189 83.2433 83.3196 83.4844 83.5405 83.6948 83.8238 83.9743 84.0710 84.2466 84.3766 84.4358 84.6043 84.7445 84.9102 85.0538 85.3321 85.3539 85.7049 85.8086 86.0047 86.1450 86.2533 86.4017 86.4527 86.7554 86.8202 86.8935 87.0216 87.1116 87.1454 87.2004 87.4970 87.5776 87.6300 87.8345 87.9585 88.0664 88.1525 88.2365 88.3255 88.4832 88.5797 88.8900 89.0334 89.1978 89.6132 89.7379 89.9065 90.0855 90.2749 90.3019 90.5454 90.6419 90.7680 91.1417 91.4989 91.8332 91.9206 92.1415 92.1916 92.2161 92.3358 92.4405 92.4842 92.5523 92.7519 92.7977 92.9196 93.0396 93.2550 93.4845 93.6334 93.8676 93.8970 94.0303 94.1903 94.4220 94.4384 94.7794 94.9254 95.0537 95.1411 95.2410 95.4033 95.5436 95.7227 95.8880 96.0568 96.2364 96.3376 96.6819 96.8451 96.9605 97.1679 97.2444 97.4506 97.4532 97.5806 97.6942 97.7398 97.8495 98.0003 98.4091 98.5249 98.6833 98.8058 98.9899 99.0830 99.2790 99.4081 99.6488 99.8951 100.1276 100.1483 100.6128 100.7995 101.0470 101.2003 101.2613 101.7073 101.9898 102.1061 102.3376 102.5861 102.6643 102.7414 103.0086 103.3972 103.4396 103.5850 103.6384 103.9669 104.2171 104.3188 104.4599 104.4802 104.8614 104.9520 105.2552 105.4662 105.7027 105.8269 106.0810 106.1602 106.2282 106.4651 106.5450 106.5738 106.7815 106.9475 107.2932 107.4091 107.7561 107.8532 108.0357 108.3305 108.4461 108.7860 108.9634 109.1805 109.2503 109.3840 109.6938 109.8087 109.9120 110.2320 110.4486 110.7536 110.8486 111.0224 111.2605 111.3866 111.5108 111.6807 111.8820 112.1145 112.1665 112.2902 112.5374 112.7848 112.9341 113.1822 113.4492 113.5473 113.7850 113.8333 113.8879 113.9794 114.3274 114.4751 114.5332 114.6425 114.7458 114.8211 114.8715 115.1445 115.3092 115.7299 115.8626 116.0405 116.3928 116.4321 116.8098 117.0498 117.3235 117.4551 117.6425 117.9182 117.9424 118.0105 118.3235 118.6286 118.7430 118.8164 119.1351 119.4043 119.7730 119.8078 120.6542 120.9106 121.0268 121.2403 121.6767 121.7950 122.1478 122.4028 122.5026 122.6563 122.8558 123.0430 123.3648 123.8469 123.9868 124.2532 124.6218 124.8472 125.4860 125.6908 126.0534 126.0792 126.1933 126.3913 126.6355 126.9032 127.3242 127.6031 127.8333 128.0661 128.2545 128.5066 128.6125 129.0040 129.1211 129.3743 129.5620 129.6376 129.9862 130.4232 130.5687 131.0087 131.2802 132.2897 132.5778 132.8678 133.1266 133.2512 133.5119 133.6402 133.9499 134.0480 134.1539 134.4616 134.8579 135.0914 135.3187 135.4623 135.5539 135.5778 136.5148 136.6001 136.8817 137.2659 137.5438 137.6333 138.1560 138.3531 138.4560 138.6214 138.6723 139.4175 139.5599 139.7703 139.9398 140.0728 140.1581 140.3340 140.4772 140.6279 140.7992 141.0217 141.1758 141.2930 141.4675 141.8655 142.0668 142.2067 142.3166 142.3882 142.5920 142.7081 142.8209 142.9411 143.0601 143.2891 143.3498 143.5637 143.6280 143.7913 143.8185 144.1191 144.2538 144.3103 144.5064 144.5850 144.7776 144.9413 145.2696 145.4650 145.6240 145.7940 146.0412 146.4415 146.5588 146.7994 146.9254 146.9800 147.2217 147.3247 147.4912 147.7326 147.8220 148.0087 148.0537 148.1747 148.3207 148.5031 148.6369 148.8101 148.9199 149.0459 149.1747 149.5548 149.8419 150.0751 150.2182 150.3181 150.8815 151.1797 151.8189 152.0334 152.0502 152.4478 152.5391 152.7356 152.8130 153.0253 153.1920 153.5142 153.6358 154.0482 154.1348 154.3534 154.5573 154.5939 154.8178 155.1008 155.2597 155.4535 155.8773 155.9525 156.0393 156.1824 156.3259 156.3883 156.8398 156.9622 157.7384 157.8618 158.3280 158.4304 159.2368 159.6036 159.9480 160.0216 160.4963 161.1773 161.3308 161.9288 162.4768 163.4672 163.9064 164.0097 164.5238 164.8477 165.5606 166.2037 166.4572 167.2616 168.1028 168.1474 168.2458 168.4485 168.7285 170.6745 171.2590 172.1045 172.3903 172.6441 173.4601 173.7743 174.0105 174.9352 175.7480 176.5507 176.7662 177.1327 177.4722 177.7179 178.5219 178.7028 179.5910 179.8176 180.3613 182.0236 182.3673 183.4965 184.8461 185.0550 185.3030 185.8011 186.1633 186.5731 186.8256 187.1426 187.3288 188.2801 188.3722 188.5249 188.7874 188.9034 190.4983 190.8782 191.3867 191.5670 192.1480 193.2415 193.2864 193.6099 195.7369 196.3473 196.9149 196.9655 197.6607 200.3276 201.0052 201.2102 201.4641 205.1121 205.6279 206.3560 206.8216 207.0321 214.2580 217.1162 260.7110 264.6175 277.5182 619.7801 630.0464 630.1326 635.1247 637.3639 639.1200 640.1735 641.5837 643.9262 644.8778 645.5986 646.3826 646.5343 648.0112 649.5589 880.8668 887.7263 892.9894 894.8227 899.5594 906.6028 1193.3588 1199.6500 1200.4390 1201.7884 1207.8903 1209.2022 1209.6387 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 0.851713 -0.437150 -0.439459 -0.271493 -0.419569 -0.398954 -0.263840 -0.263491 0.182035 -0.204489 -0.280784 -0.163089 -0.408851 -0.418881 -0.118551 -0.096483 -0.054833 -0.173938 0.483890 0.356113 0.027874 0.361050 -0.252036 0.383820 0.399689 -0.302043 -0.126117 -0.134855 0.140474 0.221694 0.113876 0.122658 0.139389 0.099250 0.085860 0.097344 0.082596 0.089041 0.128529 0.107776 0.124065 0.108356 0.108140 0.124985 0.121548 0.167144 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 15.1483 8.4372 8.4395 8.2715 8.4196 8.3990 8.2638 8.2635 6.8180 7.2045 7.2808 7.1631 7.4089 7.4189 6.1186 6.0965 6.0548 6.1739 5.5161 5.6439 5.9721 5.6389 6.2520 5.6162 5.6003 6.3020 6.1261 6.1349 0.8595 0.7783 0.8861 0.8773 0.8606 0.9008 0.9141 0.9027 0.9174 0.9110 0.8715 0.8922 0.8759 0.8916 0.8919 0.8750 0.8785 0.8329 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 0.8517 -0.4372 -0.4395 -0.2715 -0.4196 -0.3990 -0.2638 -0.2635 0.1820 -0.2045 -0.2808 -0.1631 -0.4089 -0.4189 -0.1186 -0.0965 -0.0548 -0.1739 0.4839 0.3561 0.0279 0.3611 -0.2520 0.3838 0.3997 -0.3020 -0.1261 -0.1349 0.1405 0.2217 0.1139 0.1227 0.1394 0.0992 0.0859 0.0973 0.0826 0.0890 0.1285 0.1078 0.1241 0.1084 0.1081 0.1250 0.1215 0.1671 5.9162 2.0673 2.0635 2.1442 2.0712 2.1152 2.1489 2.1615 3.3514 3.0993 2.8958 3.1655 2.9714 2.9731 4.0670 3.7134 4.0977 3.8621 4.1156 4.3869 3.8688 4.2439 3.9184 4.0572 4.0261 3.9373 3.8769 3.8623 1.0134 1.0437 1.0091 0.9942 0.9983 0.9955 1.0125 1.0115 1.0092 1.0057 1.0222 0.9968 0.9938 0.9968 0.9971 0.9953 0.9995 1.0366 5.9162 2.0673 2.0635 2.1442 2.0712 2.1152 2.1489 2.1615 3.3514 3.0993 2.8958 3.1655 2.9714 2.9731 4.0670 3.7134 4.0977 3.8621 4.1156 4.3869 3.8688 4.2439 3.9184 4.0572 4.0261 3.9373 3.8769 3.8623 1.0134 1.0437 1.0091 0.9942 0.9983 0.9955 1.0125 1.0115 1.0092 1.0057 1.0222 0.9968 0.9938 0.9968 0.9971 0.9953 0.9995 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 1.9072 1.9235 0.9944 0.9083 1.2218 0.8844 1.8786 1.9877 1.1999 0.8909 1.2176 0.8773 1.0742 1.3267 0.8903 1.1488 0.8862 0.1547 1.6207 1.1124 1.1142 0.9492 1.4963 1.3490 1.4466 1.3070 1.4078 1.3255 0.9840 0.9740 0.9752 0.9707 0.9683 0.9534 0.9848 0.9938 0.9909 0.9843 0.9871 1.3841 1.3958 0.9790 0.9779 0.9849 0.9780 0.9806 0.9860 0.9706 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 -0.025273174 -1797.807073190146 -4.71749 3.39847 -1.31902 12.60528 -11.82893 0.77635 5.90406 -4.82766 1.07639 1.87113 4.75604