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 S O O O O O O N N N N N C 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 1 2 2 2 2 2 2 3 3 3 3 3 4 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 5 402.27679999999975 AuxInfo=1/0/N:28,29,21,22,19,20,14,15,27,13,17,18,25,26,16,24,23,11,12,10,8,9,2,5,3,4,6,7,1/E:(1,2)(7,8)(13,14)(18,19)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48SO1O1O1O1OONNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s1;;;;;s13;s13s14;s2s13;s16;s8s17;s17;s18;s19;s20s21;s5s9s10;s10s11s12;s6s11;s7s12;s25s26;s6;s7;s13;s14;s14;s15;s15;s19;s20;s8;s21;s22;s10;s27;s28;s28;s28;s29;s29;s29;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 1632 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 220 Dim 1176 ENuc 3144.5199822905 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 5.546e-06 Time for diagonalization 0.409 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.264 sec Total time needed 0.677 sec 16 8 8 8 8 8 8 7 7 7 7 7 6 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 1 402.27679999999975 AuxInfo=1/0/N:28,29,21,22,19,20,14,15,27,13,17,18,25,26,16,24,23,11,12,10,8,9,2,5,3,4,6,7,1/E:(1,2)(7,8)(13,14)(18,19)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48SO1O1O1O1OONNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s1;;;;;s13;s13s14;s2s13;s16;s8s17;s17;s18;s19;s20s21;s5s9s10;s10s11s12;s6s11;s7s12;s25s26;s6;s7;s13;s14;s14;s15;s15;s19;s20;s8;s21;s22;s10;s27;s28;s28;s28;s29;s29;s29;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 402.27679999999975 AuxInfo=1/0/N:28,29,21,22,19,20,14,15,27,13,17,18,25,26,16,24,23,11,12,10,8,9,2,5,3,4,6,7,1/E:(1,2)(7,8)(13,14)(18,19)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48SO1O1O1O1OONNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s1;;;;;s13;s13s14;s2s13;s16;s8s17;s17;s18;s19;s20s21;s5s9s10;s10s11s12;s6s11;s7s12;s25s26;s6;s7;s13;s14;s14;s15;s15;s19;s20;s8;s21;s22;s10;s27;s28;s28;s28;s29;s29;s29;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.6s) GEPOL surface points 2011 GEPOL Volume 2755.1899 GEPOL Surface-area 1335.0401 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 1.0s -1782.72902567 3144.51998229 -4927.24900796 -8694.06952685 3766.82051889 -0.05170029 -3558.87843619 1776.14941051 2.00370443 109.999881022560 109.999881022560 219.999762045119 -148.038122303793 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2427.1844 -524.8619 -524.7819 -523.9699 -523.9340 -523.2531 -523.2162 -394.0040 -393.9600 -393.9465 -392.8193 -392.6268 -284.2587 -283.3580 -282.9779 -282.9160 -282.4607 -281.4583 -280.9646 -280.8364 -280.3740 -280.0899 -280.0714 -280.0391 -279.9353 -279.9253 -279.7811 -279.7522 -279.7464 -224.7086 -169.0790 -169.0259 -168.9772 -34.6959 -33.3824 -33.2001 -32.8981 -31.8889 -31.4144 -31.1582 -29.5437 -29.2179 -28.5419 -27.8004 -26.8699 -26.8086 -25.1216 -24.3715 -23.8855 -23.4313 -22.5800 -22.1579 -21.7337 -21.5754 -20.5904 -20.1570 -19.9157 -19.5366 -19.4145 -18.8656 -18.7959 -18.3312 -18.0459 -17.5192 -17.5029 -17.1801 -16.9214 -16.8379 -16.6891 -16.3454 -16.1065 -15.9638 -15.9197 -15.8974 -15.8082 -15.5474 -15.4435 -15.3122 -14.8944 -14.7095 -14.6850 -14.5532 -14.1154 -14.0353 -13.5503 -13.4849 -13.2907 -13.0442 -12.8322 -12.7648 -12.7480 -12.5485 -12.4852 -12.4473 -12.4060 -12.3465 -11.9928 -11.8822 -11.6743 -11.1486 -11.0798 -10.8854 -10.7953 -10.5113 -10.4732 -10.3095 -9.9537 -9.5923 -9.3592 -8.9540 0.4049 1.0177 1.2356 1.6104 2.3473 2.9281 3.0398 3.5618 3.6984 3.8551 4.0825 4.0901 4.2391 4.3998 4.4053 4.4886 4.6724 4.7383 4.8594 4.9214 4.9923 5.1643 5.2651 5.3662 5.4217 5.4644 5.6498 5.6991 5.8775 5.9071 6.0179 6.1647 6.2292 6.3885 6.4379 6.6064 6.6722 6.8599 6.8818 7.1276 7.1764 7.4334 7.6167 7.6392 7.7563 7.9088 7.9567 8.0757 8.1139 8.2459 8.3319 8.3840 8.5747 8.6055 8.6554 8.7945 8.9425 8.9603 9.0572 9.1835 9.3331 9.5317 9.6386 9.7736 9.8647 9.9156 10.0748 10.1886 10.3366 10.4574 10.5355 10.6167 10.6724 10.6897 10.8086 10.9638 11.1701 11.2762 11.3533 11.4251 11.6174 11.7483 11.8354 11.9151 12.0005 12.0538 12.1147 12.2655 12.3481 12.3813 12.5147 12.6350 12.7849 12.8271 12.9915 13.0743 13.1239 13.1812 13.2587 13.5335 13.5634 13.6370 13.7855 13.8560 13.9663 14.0410 14.1035 14.1391 14.1626 14.2449 14.3439 14.4346 14.5785 14.6645 14.7905 14.8308 15.0093 15.0399 15.0707 15.2252 15.2712 15.4010 15.4655 15.6371 15.7461 15.8170 15.8750 16.0303 16.1226 16.1880 16.2935 16.3633 16.4685 16.4991 16.5500 16.6957 16.8423 16.9569 17.1317 17.2499 17.4300 17.5071 17.8048 17.9798 18.0610 18.1985 18.3098 18.4659 18.5483 18.8361 18.8728 18.9371 19.0191 19.1468 19.2130 19.3679 19.4297 19.5414 19.7435 19.8863 20.0062 20.1058 20.1572 20.4606 20.5385 20.5838 20.6802 20.8907 20.9356 20.9546 21.0352 21.3771 21.5023 21.5850 21.6975 21.7437 21.9565 22.1482 22.2557 22.4732 22.5627 22.6765 22.8780 22.9659 23.0509 23.3651 23.4070 23.4783 23.6428 23.8367 23.9627 24.0222 24.2656 24.4688 24.7695 24.8592 24.8886 24.9979 25.1274 25.1920 25.2195 25.4122 25.7256 25.8641 25.9234 25.9607 26.0042 26.3702 26.4994 26.6113 26.7161 26.9142 27.0270 27.0786 27.2989 27.4098 27.4639 27.5695 27.6990 27.7661 27.9724 28.0688 28.1778 28.3848 28.4556 28.5856 28.6092 28.9454 29.0681 29.1677 29.2148 29.3190 29.4014 29.6249 29.8826 30.0134 30.0434 30.2142 30.3975 30.5404 30.6833 30.7889 30.8839 31.0949 31.2836 31.4153 31.4720 31.8085 31.9227 32.0431 32.1448 32.4131 32.4979 32.6423 32.7335 32.7847 32.9649 33.1879 33.3572 33.4067 33.6774 33.7768 33.8645 33.9084 34.0897 34.3631 34.5691 34.6931 34.7811 34.8986 35.0788 35.0970 35.1446 35.5951 35.7497 35.7787 35.8308 35.9689 36.1918 36.4891 36.7677 36.8807 37.0367 37.1575 37.3030 37.4506 37.6567 37.6875 37.8730 38.0118 38.1084 38.3324 38.3668 38.4912 38.5856 38.6195 38.8711 39.0365 39.1440 39.3399 39.5751 39.6880 39.9252 40.0573 40.1045 40.1972 40.4266 40.5370 40.7300 40.8166 40.8692 40.9088 41.1315 41.2670 41.3319 41.4021 41.5661 41.7668 41.9660 41.9841 42.1337 42.2179 42.3804 42.4508 42.6268 42.6735 42.8875 42.9566 43.1318 43.2695 43.4178 43.4653 43.5661 43.8162 43.9370 44.1329 44.2819 44.4156 44.5265 44.5849 44.7078 44.7391 44.8103 45.0920 45.4270 45.5955 45.7398 45.8712 45.9689 46.0997 46.1313 46.2942 46.5928 46.6550 46.8392 47.0182 47.2397 47.4188 47.4569 47.4733 47.5530 47.6933 47.8743 47.9660 48.1098 48.2587 48.3943 48.5237 48.7486 49.0078 49.1951 49.2734 49.6287 49.8157 49.9417 50.1381 50.2360 50.5505 50.9308 51.0894 51.1172 51.4363 51.5128 51.8936 52.0201 52.2165 52.5095 52.6717 52.8370 52.9345 53.1081 53.3011 53.3107 53.4171 53.7167 53.8139 54.0552 54.6139 54.8885 55.1031 55.1845 55.2587 55.4363 55.7957 56.1799 56.4903 56.9161 56.9828 57.0794 57.1465 57.3191 57.4147 57.8057 57.9880 58.2657 58.3960 58.5169 58.7909 58.8210 58.9296 59.2678 59.8628 59.9623 60.0676 60.3956 60.6392 60.7775 60.9686 61.0832 61.2717 61.3854 61.5804 61.8903 61.9213 62.1934 62.4937 62.5868 63.1004 63.2613 63.4206 63.7694 63.8871 64.2344 64.5066 64.6763 64.7137 64.8691 65.2861 65.3264 65.5324 65.8506 66.1251 66.2438 66.4971 66.7603 67.0797 67.4167 67.5750 67.7078 67.8358 67.8972 68.0354 68.2921 68.5053 68.6016 68.8349 68.9802 69.1833 69.3800 69.5560 69.7532 69.9255 70.0693 70.4483 70.7309 70.8094 71.0058 71.5535 71.7382 72.1949 72.3580 72.3725 72.5712 72.9561 73.5076 73.7126 73.8830 74.1530 74.3041 74.6881 74.8969 74.9290 75.3656 75.6223 75.8091 76.1855 76.2814 76.4148 76.6239 76.6346 76.8344 77.1580 77.1962 77.3564 77.5959 77.9204 78.0944 78.1581 78.2906 78.4772 78.5900 78.6762 78.7507 78.9056 79.0091 79.1369 79.2810 79.4498 79.6398 79.7695 79.8517 79.9511 80.1646 80.2652 80.3406 80.4585 80.5283 80.8119 81.0408 81.0998 81.2606 81.3596 81.4845 81.5725 81.6633 81.8713 81.9996 82.1527 82.2346 82.4878 82.6070 82.9125 83.0671 83.3082 83.5494 83.6299 83.6735 83.7904 83.9513 84.0511 84.1175 84.1579 84.2712 84.4870 84.6480 84.7593 84.8380 84.9504 85.0878 85.1916 85.3577 85.5179 85.5966 85.6972 85.7928 85.9883 86.1439 86.2780 86.2991 86.3487 86.5680 86.6917 86.8346 86.9045 87.1427 87.2168 87.2318 87.3692 87.5763 87.6550 87.8328 87.9077 88.0866 88.1420 88.1943 88.2810 88.5256 88.6088 88.7687 88.8514 88.9909 89.0878 89.2520 89.4924 89.5988 89.7781 89.8729 90.0993 90.1601 90.2389 90.4440 90.5565 90.7143 90.9654 91.0634 91.3872 91.5299 91.7801 91.8878 92.0966 92.2301 92.3577 92.4490 92.5003 92.5620 92.6491 92.7193 92.8660 92.9216 93.0399 93.0727 93.3054 93.4730 93.5126 93.7429 94.0726 94.1816 94.4149 94.4838 94.5951 94.7939 94.9816 95.0689 95.1934 95.2679 95.6542 95.7336 95.7818 95.7826 96.0589 96.1348 96.3436 96.4374 96.5681 96.6709 96.7831 97.0034 97.1849 97.4278 97.5408 97.6476 97.7134 97.7899 97.9263 98.0223 98.3529 98.4227 98.5216 98.5878 98.6129 99.0875 99.2419 99.5601 99.8214 99.8793 100.0894 100.3136 100.5932 100.7556 100.9719 101.1009 101.2516 101.3137 101.3858 101.6659 101.8957 102.1545 102.3737 102.5922 102.7283 102.8425 103.0185 103.2567 103.2613 103.5742 103.6936 104.1110 104.3040 104.3712 104.3875 104.8516 104.9865 105.1023 105.3567 105.3984 105.5721 105.6874 105.8881 105.9493 106.3227 106.4513 106.6297 106.6665 106.8360 106.9483 106.9647 107.1449 107.2038 107.3540 107.4445 107.5301 107.9356 107.9992 108.1426 108.2787 108.6456 108.6500 108.9042 109.0252 109.2438 109.3822 109.5681 109.8870 109.9019 110.1569 110.3735 110.4931 110.9483 110.9883 111.2831 111.4341 111.5368 111.5974 111.7689 112.0455 112.0920 112.2885 112.3085 112.5436 112.6199 112.9469 113.0216 113.3080 113.7121 113.8127 114.0178 114.2604 114.4052 114.5480 114.7595 114.8129 114.9669 115.0844 115.1978 115.2367 115.4692 115.6627 116.0541 116.1415 116.2992 116.5629 116.6187 116.9027 117.0098 117.1025 117.3305 117.4749 117.6289 117.8038 117.9712 118.0027 118.0827 118.2075 118.2837 118.3808 118.6335 118.7507 118.8680 118.9840 119.3227 119.5717 119.7040 119.9272 120.0827 120.2792 120.4595 120.7048 121.0092 121.1769 121.4831 121.7724 121.8438 122.4873 122.8119 122.9708 123.0620 123.4327 123.6976 123.9857 124.3911 124.5600 124.7795 124.9319 125.2679 125.4357 125.5309 125.7097 125.9395 126.2069 126.6036 126.7150 126.9242 127.0561 127.8310 127.9035 128.3231 128.5747 128.8017 128.8832 129.0101 129.3447 129.4912 129.7500 129.8247 129.9604 130.1058 130.5071 130.6707 130.9345 131.0681 131.4552 131.5948 131.9281 132.2736 132.4552 132.8189 133.0894 133.2856 133.5153 133.6212 133.7176 134.1070 134.2714 134.5324 135.0231 135.3322 135.5481 135.6588 135.7719 135.9847 136.3074 136.4170 136.8373 137.1702 137.6249 137.8375 138.2311 138.4382 138.7299 138.8547 138.9491 139.4841 139.6654 139.9044 139.9519 140.1229 140.3250 140.3695 140.8136 140.9571 141.2732 141.3835 141.4378 141.5249 141.7067 142.0128 142.0732 142.1871 142.3991 142.4302 142.5935 142.7288 142.8114 142.9418 143.0736 143.1969 143.4450 143.6152 143.7796 143.9042 144.1958 144.3304 144.4192 144.5414 144.6552 144.7870 144.9626 145.3787 145.6766 145.8625 146.0755 146.2553 146.3981 146.4904 146.5088 146.6424 146.9031 147.0606 147.3807 147.5100 147.5788 147.7675 148.1237 148.5039 148.5986 148.7052 148.8767 149.0554 149.1414 149.4774 149.6512 149.8359 150.0374 150.2313 150.5529 150.7839 151.3777 151.7178 151.9374 152.3424 152.5039 152.6501 152.7422 152.9330 153.1787 153.3584 153.4651 153.7021 154.1244 154.2629 154.3849 154.9015 155.0011 155.0556 155.1924 155.2598 155.9420 156.0854 156.1976 156.3546 156.5370 156.8797 157.2644 157.4779 157.7718 158.1214 158.3655 158.8665 159.7639 160.1036 160.5718 160.9705 161.3765 161.5442 162.3278 163.3193 163.6224 163.7569 164.0041 164.5667 164.7263 165.6398 166.5572 167.0891 167.3839 167.6141 168.1733 168.2013 168.4610 169.5005 170.0234 170.5484 170.8186 172.5558 172.7056 173.6947 174.7922 175.7393 176.1724 176.7323 176.7617 177.1307 177.2694 177.6630 178.2147 178.5889 179.5210 180.2232 181.6004 181.8719 183.5232 184.0343 184.7630 184.9616 184.9805 185.6546 186.7341 186.9707 187.2892 187.7334 188.1060 188.4835 188.5486 188.9230 189.5583 189.7666 190.9586 191.4352 191.9093 192.1464 193.0065 195.5342 195.6600 195.7999 196.1809 197.1570 201.0659 201.1129 201.4488 205.6938 207.0459 210.4120 214.0228 217.8850 259.9045 264.0171 276.3695 618.2639 624.7156 630.1036 630.6096 632.4410 634.1897 635.1682 635.3985 636.3300 639.5466 641.4762 642.2873 643.9953 645.5441 646.3117 646.5342 648.1904 657.0402 887.8906 892.5870 894.8657 895.4919 906.5914 1192.2345 1199.5030 1200.6697 1201.6455 1207.8942 1209.5917 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 S O O O O O O N N N N N C 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 0.890188 -0.473865 -0.492656 -0.500924 -0.485934 -0.297940 -0.299497 -0.216789 -0.181586 -0.129334 -0.427854 -0.426360 -0.077010 -0.132605 -0.160723 0.265734 0.014821 0.139516 -0.122028 -0.204031 -0.174896 -0.103606 0.339652 0.375534 0.425141 0.421008 -0.323243 -0.119930 -0.115158 0.111153 0.086510 0.099091 0.107393 0.090010 0.145603 0.153306 0.193026 0.165038 0.167883 0.193261 0.147770 0.140909 0.107270 0.114082 0.114647 0.114840 0.132785 0.209800 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 S O O O O O O N N N N N C 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 15.1098 8.4739 8.4927 8.5009 8.4859 8.2979 8.2995 7.2168 7.1816 7.1293 7.4279 7.4264 6.0770 6.1326 6.1607 5.7343 5.9852 5.8605 6.1220 6.2040 6.1749 6.1036 5.6603 5.6245 5.5749 5.5790 6.3232 6.1199 6.1152 0.8888 0.9135 0.9009 0.8926 0.9100 0.8544 0.8467 0.8070 0.8350 0.8321 0.8067 0.8522 0.8591 0.8927 0.8859 0.8854 0.8852 0.8672 0.7902 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 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 0.8902 -0.4739 -0.4927 -0.5009 -0.4859 -0.2979 -0.2995 -0.2168 -0.1816 -0.1293 -0.4279 -0.4264 -0.0770 -0.1326 -0.1607 0.2657 0.0148 0.1395 -0.1220 -0.2040 -0.1749 -0.1036 0.3397 0.3755 0.4251 0.4210 -0.3232 -0.1199 -0.1152 0.1112 0.0865 0.0991 0.1074 0.0900 0.1456 0.1533 0.1930 0.1650 0.1679 0.1933 0.1478 0.1409 0.1073 0.1141 0.1146 0.1148 0.1328 0.2098 5.9792 2.0025 1.9998 1.9951 2.0179 2.1337 2.1219 3.0510 3.0976 3.1843 2.9817 2.9712 3.6470 3.9140 3.9482 3.8422 3.6630 3.7332 3.9272 3.9876 3.9468 3.9280 4.4253 4.2449 3.9801 4.0167 3.9314 3.8418 3.8453 1.0142 1.0322 1.0195 1.0158 1.0296 1.0117 1.0178 1.0181 0.9884 0.9870 1.0164 1.0158 0.9957 0.9939 0.9934 0.9952 0.9952 0.9934 1.0742 5.9792 2.0025 1.9998 1.9951 2.0179 2.1337 2.1219 3.0510 3.0976 3.1843 2.9817 2.9712 3.6470 3.9140 3.9482 3.8422 3.6630 3.7332 3.9272 3.9876 3.9468 3.9280 4.4253 4.2449 3.9801 4.0167 3.9314 3.8418 3.8453 1.0142 1.0322 1.0195 1.0158 1.0296 1.0117 1.0178 1.0181 0.9884 0.9870 1.0164 1.0158 0.9957 0.9939 0.9934 0.9952 0.9952 0.9934 1.0742 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.8387 1.8809 1.0749 0.9977 1.9136 1.9344 1.1939 0.8703 1.1898 0.8659 0.8556 0.9516 1.1615 0.8754 1.1609 1.1108 0.9311 1.4348 1.2961 0.1257 1.5094 1.3358 0.8812 0.9090 0.9912 1.0074 0.9703 1.0111 1.0038 1.0068 1.0075 0.8659 1.3627 1.3743 1.4019 1.4425 0.9713 1.4525 0.9602 1.4071 0.9834 0.9726 1.3958 1.3738 0.9768 0.9814 0.9781 0.9792 0.9782 0.9787 0.9810 0 2 0 3 0 7 0 8 1 15 4 22 5 24 5 27 6 25 6 28 7 17 7 36 8 22 8 47 9 22 9 23 9 39 10 23 10 24 10 47 11 23 11 25 12 13 12 14 12 15 12 29 13 14 13 30 13 31 14 32 14 33 15 16 16 17 16 18 17 19 18 20 18 34 19 21 19 35 20 21 20 37 21 38 24 26 25 26 26 40 27 41 27 42 27 43 28 44 28 45 28 46 -0.027836117 -1782.756861790740 -0.67278 3.39880 2.72602 -6.33429 7.08782 0.75353 -5.49901 3.52316 -1.97585 3.45007 8.76937