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 N N N N N N 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 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 392.26209999999975 AuxInfo=1/0/N:27,28,26,25,19,18,17,16,15,14,20,23,22,21,24,13,10,9,12,11,8,5,7,2,3,4,6,1/E:(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.2,22.1,23.1,24.1,25.1/rA:46SO1O1OO1OO1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;;s1;s14;s14;s15;s16;s17s18;s4s5s15;s7s8s9;s9s10s11;s10s12s13;s6s11s12;s6;s4;s25;s13;s16;s8;s17;s18;s19;s25;s25;s13;s26;s26;s26;s27;s27;s27;s28;s28;s28;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 1572 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 214 Dim 1131 ENuc 3024.2981508501 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 5.993e-06 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 0.274 sec Total time needed 0.680 sec 16 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 392.26209999999975 AuxInfo=1/0/N:27,28,26,25,19,18,17,16,15,14,20,23,22,21,24,13,10,9,12,11,8,5,7,2,3,4,6,1/E:(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.2,22.1,23.1,24.1,25.1/rA:46SO1O1OO1OO1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;;s1;s14;s14;s15;s16;s17s18;s4s5s15;s7s8s9;s9s10s11;s10s12s13;s6s11s12;s6;s4;s25;s13;s16;s8;s17;s18;s19;s25;s25;s13;s26;s26;s26;s27;s27;s27;s28;s28;s28;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" 392.26209999999975 AuxInfo=1/0/N:27,28,26,25,19,18,17,16,15,14,20,23,22,21,24,13,10,9,12,11,8,5,7,2,3,4,6,1/E:(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.2,22.1,23.1,24.1,25.1/rA:46SO1O1OO1OO1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;;s1;s14;s14;s15;s16;s17s18;s4s5s15;s7s8s9;s9s10s11;s10s12s13;s6s11s12;s6;s4;s25;s13;s16;s8;s17;s18;s19;s25;s25;s13;s26;s26;s26;s27;s27;s27;s28;s28;s28;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! ( 0.4s) GEPOL surface points 1669 GEPOL Volume 2643.7940 GEPOL Surface-area 1317.2374 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1760.73108823 3024.29815085 -4785.02923908 -8427.22488839 3642.19564931 -0.05375501 -3515.10409213 1754.37300390 2.00362413 107.000157978486 107.000157978486 214.000315956972 -145.159925603411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2426.8001 -525.1403 -524.8151 -523.8931 -523.8870 -523.5120 -523.2387 -394.0132 -393.9487 -393.2624 -392.6518 -392.4364 -392.3374 -284.2640 -283.8284 -283.5795 -283.4071 -283.0073 -281.2503 -281.1352 -281.0044 -280.9904 -280.4802 -280.3371 -280.2620 -280.2048 -280.1661 -279.2675 -224.4086 -168.7742 -168.6961 -168.6860 -34.3873 -34.0387 -33.5599 -32.9042 -31.6636 -31.5229 -31.2299 -30.1233 -29.0823 -28.7802 -27.6160 -27.4979 -27.3374 -24.9095 -24.7056 -24.3571 -23.2183 -22.9332 -22.5860 -21.9539 -21.0515 -20.8027 -20.5153 -20.0553 -19.5907 -19.1347 -18.8958 -18.6796 -18.2978 -17.8553 -17.3637 -17.0594 -16.8557 -16.7445 -16.6502 -16.4660 -16.3572 -16.1561 -16.0278 -15.8357 -15.5210 -15.4607 -15.3658 -15.1402 -15.0685 -14.6754 -14.4103 -14.0626 -13.9498 -13.8272 -13.7434 -13.6045 -13.3065 -13.2562 -13.1012 -12.9891 -12.8688 -12.7996 -12.5834 -12.4374 -12.3214 -12.1217 -11.9251 -11.8556 -11.4974 -11.3032 -11.0958 -10.8452 -10.6556 -10.5286 -10.3549 -10.1054 -9.8687 -9.8238 -9.1505 0.2792 1.0615 1.1006 1.8654 2.3207 2.9968 3.1363 3.4759 3.6124 3.7954 3.9647 4.0668 4.2230 4.2640 4.4491 4.6401 4.7596 4.8671 4.9953 5.1622 5.2344 5.4143 5.4452 5.5244 5.6723 5.7605 5.7914 5.8789 5.9668 6.0117 6.0207 6.1528 6.2555 6.3536 6.4679 6.6891 6.8135 7.0125 7.1942 7.3140 7.4108 7.5478 7.5835 7.7122 7.8419 8.0735 8.1203 8.2005 8.3081 8.5302 8.5987 8.6462 8.7215 8.8404 9.0494 9.1802 9.3621 9.4031 9.5000 9.5280 9.6959 9.8089 9.9268 10.0442 10.2859 10.3107 10.3987 10.4513 10.6323 10.6516 10.8362 10.9443 11.1232 11.2255 11.3628 11.5703 11.6312 11.6547 11.7593 11.8521 12.0278 12.1216 12.2314 12.3067 12.4741 12.5204 12.5647 12.7043 12.7601 12.9147 13.0040 13.0423 13.2706 13.4150 13.5069 13.6338 13.6735 13.7063 13.9098 13.9928 14.0067 14.1192 14.1758 14.2832 14.3564 14.4280 14.5029 14.6073 14.6928 14.9198 15.0069 15.0565 15.2177 15.2809 15.3759 15.4856 15.5173 15.5985 15.6756 15.6927 15.7411 15.8902 15.9791 16.0745 16.2197 16.3056 16.4525 16.6714 16.7709 16.8678 17.0353 17.1250 17.3188 17.3550 17.4842 17.7032 17.7976 17.9029 18.1622 18.3342 18.3884 18.4020 18.5780 18.8227 18.9969 19.0217 19.0586 19.3029 19.3532 19.5782 19.6185 19.8496 19.9193 20.0080 20.0791 20.2054 20.2502 20.3608 20.5132 20.7195 20.8240 20.9704 21.0187 21.1339 21.2304 21.3208 21.5731 21.6807 21.8469 21.9702 22.1448 22.4920 22.5477 22.7098 22.7358 22.8865 23.1164 23.1868 23.2468 23.4183 23.5551 23.9402 24.1131 24.1992 24.2446 24.4093 24.6448 24.6705 24.8955 24.9492 25.0659 25.3006 25.4186 25.5467 25.6104 25.6758 26.0247 26.1357 26.1569 26.4048 26.5614 26.7901 27.0007 27.0480 27.1183 27.1724 27.2281 27.4389 27.5585 27.7454 27.9403 28.0775 28.1630 28.3000 28.3440 28.5519 28.8490 28.9247 28.9950 29.2104 29.3267 29.4296 29.4770 29.6044 29.6805 29.7864 29.9926 30.2527 30.3856 30.4766 30.6136 30.6565 30.9415 31.0818 31.1129 31.3050 31.3133 31.5569 31.6866 31.8228 31.9681 32.0059 32.2955 32.4674 32.5804 32.6586 32.9456 33.1438 33.2609 33.3164 33.7261 33.9984 34.0161 34.3802 34.5016 34.7187 34.9656 35.1771 35.3931 35.4720 35.5343 35.7531 35.9919 36.1699 36.2577 36.4206 36.6425 36.7458 36.7720 36.9768 37.2038 37.3369 37.7265 37.7888 37.8773 38.0554 38.2227 38.3859 38.4648 38.5471 38.7505 38.9324 38.9784 39.1449 39.2586 39.3106 39.4485 39.5990 39.9388 40.0601 40.1878 40.2762 40.4114 40.6217 40.6483 40.8217 40.9484 41.0455 41.1893 41.3363 41.5332 41.5772 41.6494 41.8510 41.9842 42.0714 42.1442 42.2265 42.4063 42.6355 42.7384 42.8823 42.9738 43.1377 43.2283 43.3373 43.4271 43.5660 43.7566 43.8767 43.9707 44.1192 44.2760 44.4762 44.6444 44.8138 45.0805 45.1500 45.2819 45.4330 45.6018 45.7205 45.8759 45.8999 46.0061 46.1554 46.4122 46.6832 46.8522 46.9192 47.0576 47.3340 47.4132 47.5369 47.9011 47.9697 48.0722 48.1536 48.3182 48.4704 48.6367 48.7588 48.8300 48.9781 49.1895 49.3026 49.4569 49.6748 49.9155 49.9638 50.1500 50.2952 50.5723 50.7022 51.0979 51.1361 51.6478 51.8428 51.9597 52.2043 52.6518 52.9139 53.0458 53.1743 53.5128 54.0233 54.2610 54.4454 54.4683 54.9397 55.2848 55.5745 55.7880 55.9166 56.1956 56.4146 56.5127 56.6746 56.7882 56.8582 57.0824 57.3438 57.3763 57.4530 57.7402 57.9112 58.1837 58.2758 58.6119 58.7276 58.8839 59.3277 59.6524 59.7670 60.0146 60.1448 60.2636 60.5331 60.7701 61.0000 61.1534 61.3994 61.7897 61.8243 62.1722 62.3144 62.5430 62.6772 62.7417 62.8579 63.2063 63.6148 63.8379 64.1073 64.2418 64.4414 64.5407 64.9974 65.2232 65.2940 65.4282 65.6617 65.9970 66.1666 66.3084 66.6345 66.9718 67.2624 67.3895 67.5378 67.6659 67.6999 67.8565 68.0648 68.2232 68.2860 68.7260 69.0521 69.1537 69.3172 69.7925 69.9702 70.7156 71.2762 71.5166 71.6656 72.0359 72.1017 72.2886 72.4765 72.6651 72.9358 72.9465 73.0623 73.3720 73.5847 73.9960 74.3478 74.5781 74.8779 75.1201 75.1607 75.6363 75.7486 76.0984 76.4031 76.4769 76.7600 76.9699 77.1508 77.1626 77.3708 77.6344 77.9827 78.1267 78.2589 78.5107 78.6292 78.8193 78.9167 78.9986 79.1652 79.3865 79.4391 79.5563 79.8109 79.8586 80.0831 80.1314 80.3142 80.4522 80.5013 80.7105 80.7571 80.8905 81.0703 81.3140 81.5026 81.6345 81.6786 81.7774 81.9267 81.9823 82.2124 82.3389 82.4989 82.7014 82.8792 83.0152 83.0545 83.1266 83.2189 83.3706 83.4728 83.7158 83.8398 83.8716 83.9900 84.1231 84.3870 84.5846 84.6702 84.7945 84.8817 85.0320 85.2892 85.3300 85.5020 85.5539 85.6791 85.8663 85.9767 86.0806 86.1269 86.2599 86.3237 86.5592 86.8396 86.8984 86.9244 87.0629 87.2142 87.4004 87.5943 87.7860 87.9597 88.0843 88.1896 88.3114 88.3339 88.4961 88.7013 88.7653 88.8369 89.0609 89.0715 89.1690 89.2017 89.5958 89.6940 89.7851 89.8179 90.1507 90.3395 90.4650 90.5594 90.7847 90.9182 91.1270 91.3520 91.4887 91.7258 91.9456 92.0202 92.2736 92.4070 92.5311 92.6705 92.8156 92.9419 93.0748 93.1739 93.3605 93.4568 93.5012 93.6842 93.7754 93.8115 94.1257 94.2316 94.4126 94.6073 94.8206 94.9776 95.0827 95.2265 95.3529 95.4879 95.6989 95.7791 95.9847 96.0562 96.3761 96.5941 96.7403 96.8684 96.9916 97.1375 97.2422 97.4753 97.5685 97.6702 97.8160 97.9385 98.0139 98.1714 98.3623 98.5440 98.7076 98.9514 99.4938 99.5468 99.6375 99.6702 99.9887 100.2577 100.3432 100.6002 100.7276 100.9071 101.1213 101.1962 101.2681 101.4620 101.5955 101.9867 102.1047 102.5122 102.5419 102.7640 102.8371 102.9455 103.1059 103.2819 103.3781 103.5564 104.0785 104.2525 104.4542 104.9577 105.0284 105.1858 105.3066 105.5277 105.6667 105.8316 106.0906 106.1188 106.1483 106.3815 106.6677 106.7370 106.8560 107.0535 107.1806 107.2982 107.4163 107.4310 107.7138 107.7583 108.0201 108.1992 108.7534 108.9048 109.1063 109.1308 109.2101 109.6100 109.7802 110.0255 110.1149 110.2887 110.5257 110.5680 110.8115 110.9148 110.9384 111.3064 111.5842 111.9216 112.0350 112.1471 112.3444 112.5179 112.9709 113.1128 113.3611 113.4020 113.4850 113.7979 113.8119 113.8720 113.9375 114.1129 114.3539 114.6771 114.8027 114.8153 114.9345 115.2147 115.3268 115.4359 115.5663 116.1423 116.3820 116.4197 116.6955 116.9383 117.1192 117.2681 117.4623 117.5904 117.8402 118.1510 118.2118 118.7386 119.1100 119.2171 119.3205 119.4394 119.5291 119.7760 120.0605 120.2928 120.3011 120.3334 120.6966 120.9416 121.2715 121.3463 121.6148 122.0431 122.1927 122.2923 122.7477 122.8209 122.9085 123.1464 123.7365 123.8579 124.0784 124.3512 124.6423 124.9478 125.2566 125.8372 125.9293 126.1987 126.5616 127.0838 127.1614 127.6461 127.7254 127.9751 128.5253 128.5697 128.9508 129.1616 129.2078 129.3675 129.4921 129.7037 129.8678 129.9478 130.0094 130.2311 131.0165 131.1863 131.3535 131.5718 131.6462 132.2128 132.3999 132.5969 132.8484 132.9335 133.3585 133.5172 134.0660 134.1407 134.3549 134.7948 135.2182 135.4438 135.7084 135.9828 136.1271 136.4815 136.7070 136.8677 137.0443 137.4871 137.7940 138.1403 138.2668 138.4757 138.6295 138.8305 138.8811 139.6000 139.6966 139.8015 140.0379 140.2868 140.7782 141.0819 141.1669 141.2481 141.4152 141.6238 141.6829 141.8317 141.9103 142.1049 142.2448 142.3099 142.3562 142.5496 142.6762 142.7375 143.0306 143.1561 143.2311 143.5035 143.5379 143.8860 144.0140 144.2387 144.2971 144.4990 144.6103 144.8267 145.0254 145.4372 145.6723 145.7941 146.2272 146.3682 146.4373 146.5792 146.7807 146.7928 147.1781 147.3983 147.5802 147.7217 147.7698 148.0829 148.2704 148.2977 148.5026 148.6089 149.0052 149.1458 149.3069 149.5885 149.6185 149.8475 149.9970 150.0298 150.4170 150.5215 150.7270 150.7986 151.3615 151.5383 151.7419 151.8848 152.2565 152.4337 152.8261 153.2883 153.3096 153.5429 153.6043 153.7821 153.9641 154.0307 154.2253 154.3178 154.7081 154.8014 154.8560 155.3534 155.5106 155.5596 155.8431 156.3915 156.5564 156.9225 157.1662 157.3289 157.5463 157.7306 158.1798 158.3918 158.5020 158.9014 159.5613 159.9888 160.1417 160.4242 161.5558 161.9678 162.8551 163.4069 163.8031 164.1114 164.5729 165.4886 166.0105 166.3317 166.5570 167.1576 167.8467 168.3556 168.5122 169.1962 170.4897 170.8034 170.8387 172.2385 172.4881 173.3723 173.6088 174.4984 175.0439 175.4897 176.5611 176.7956 177.3559 178.0758 178.3679 178.8967 179.4248 179.7627 180.7642 181.1777 181.4919 181.8050 183.5814 184.5565 184.8869 185.5552 185.7480 186.0584 186.3860 186.8746 187.8411 188.1509 188.4300 188.6965 189.0036 189.8212 190.6463 191.1457 191.4571 191.8051 192.2021 192.7430 194.8174 195.1018 195.8843 196.9914 198.9244 201.1850 201.9190 203.2954 205.8906 206.2259 206.4519 214.0745 216.5923 260.9790 263.6879 275.9741 613.8249 618.4812 632.2910 634.4481 635.2479 635.9647 639.8150 640.7749 641.9071 642.0665 644.6131 645.6803 647.0119 647.6423 647.9876 656.2698 885.9134 886.5717 893.0044 895.0556 903.9494 907.7223 1193.9521 1198.2326 1198.9984 1201.2208 1207.5550 1211.3334 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 N N N N N N 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 0.887407 -0.517656 -0.504753 -0.271063 -0.438876 -0.292899 -0.480218 -0.200794 -0.133652 -0.444124 -0.446733 -0.407730 -0.161886 -0.123729 0.076895 -0.014498 -0.190030 -0.167629 -0.108503 0.452209 0.381314 0.373480 0.393189 0.419702 0.081173 -0.119044 -0.288154 -0.148434 0.146101 0.221552 0.151653 0.169533 0.169442 0.063338 0.105606 0.176870 0.109574 0.125426 0.137929 0.099080 0.097020 0.092839 0.112768 0.110639 0.112835 0.192828 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 N N N N N N 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 15.1126 8.5177 8.5048 8.2711 8.4389 8.2929 8.4802 7.2008 7.1337 7.4441 7.4467 7.4077 7.1619 6.1237 5.9231 6.0145 6.1900 6.1676 6.1085 5.5478 5.6187 5.6265 5.6068 5.5803 5.9188 6.1190 6.2882 6.1484 0.8539 0.7784 0.8483 0.8305 0.8306 0.9367 0.8944 0.8231 0.8904 0.8746 0.8621 0.9009 0.9030 0.9072 0.8872 0.8894 0.8872 0.8072 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 0.8874 -0.5177 -0.5048 -0.2711 -0.4389 -0.2929 -0.4802 -0.2008 -0.1337 -0.4441 -0.4467 -0.4077 -0.1619 -0.1237 0.0769 -0.0145 -0.1900 -0.1676 -0.1085 0.4522 0.3813 0.3735 0.3932 0.4197 0.0812 -0.1190 -0.2882 -0.1484 0.1461 0.2216 0.1517 0.1695 0.1694 0.0633 0.1056 0.1769 0.1096 0.1254 0.1379 0.0991 0.0970 0.0928 0.1128 0.1106 0.1128 0.1928 5.8051 1.9671 1.9931 2.1385 2.0540 2.1213 2.0348 3.0847 3.1953 2.9843 2.9233 2.9605 3.2282 3.7660 3.7007 3.8479 4.0241 3.9505 3.8959 4.0814 4.4038 4.2560 4.2249 4.2893 3.7894 3.8585 3.9888 3.8730 1.0237 1.0558 1.0056 0.9865 0.9852 1.0021 0.9936 1.0126 0.9916 0.9935 0.9948 1.0048 1.0003 1.0037 0.9909 1.0177 0.9910 1.0168 5.8051 1.9671 1.9931 2.1385 2.0540 2.1213 2.0348 3.0847 3.1953 2.9843 2.9233 2.9605 3.2282 3.7660 3.7007 3.8479 4.0241 3.9505 3.8959 4.0814 4.4038 4.2560 4.2249 4.2893 3.7894 3.8585 3.9888 3.8730 1.0237 1.0558 1.0056 0.9865 0.9852 1.0021 0.9936 1.0126 0.9916 0.9935 0.9948 1.0048 1.0003 1.0037 0.9909 1.0177 0.9910 1.0168 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.8238 1.8656 1.0050 0.9266 1.2321 0.8615 1.9042 1.2593 0.8476 1.9478 1.1561 0.8723 1.1443 1.1336 0.9302 1.5310 1.3450 1.4002 1.3172 0.1144 1.3695 1.5658 1.3527 0.8997 0.9550 1.3166 1.3678 1.4377 0.8790 1.4070 0.9714 1.4166 0.9764 1.4213 0.9781 0.9769 0.9723 0.9682 0.9840 0.9789 0.9797 0.9794 0.9945 0.9954 0.9871 0.9808 0.9828 0.9811 0 1 0 2 0 7 0 13 3 19 3 25 4 19 5 23 5 24 6 20 7 20 7 29 8 20 8 21 8 45 9 21 9 22 10 21 10 23 10 29 11 22 11 23 12 22 12 27 12 35 13 14 13 15 14 16 14 19 15 17 15 28 16 18 16 30 17 18 17 31 18 32 24 26 24 33 24 34 25 36 25 37 25 38 26 39 26 40 26 41 27 42 27 43 27 44 -0.025449598 -1760.756537827069 -9.44884 8.45144 -0.99740 11.80553 -11.50008 0.30545 9.04590 -6.03100 3.01490 3.19025 8.10898