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:20,21,27,28,18,17,19,26,15,24,25,14,16,23,22,10,12,13,11,9,8,4,5,2,6,7,3,1/E:(1,2)(3,4)(10,11)(17,18)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,22.1,23.1,24.1,28.3/rA:46S3O1OO1O1OONNN2NN2N2C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;;;;;s3s10;s14;s4s8s15;s15;s17;s10s18;s8;s8;s5s9s11;s11s12s13;s6s12;s7s13;s24s25;s6;s7;s17;s9;s19;s20;s20;s20;s21;s21;s21;s11;s26;s27;s27;s27;s28;s28;s28;s18;/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 3197.6329761335 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 1.639e-05 Time for diagonalization 0.408 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.426 sec Total time needed 0.838 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:20,21,27,28,18,17,19,26,15,24,25,14,16,23,22,10,12,13,11,9,8,4,5,2,6,7,3,1/E:(1,2)(3,4)(10,11)(17,18)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,22.1,23.1,24.1,28.3/rA:46S3O1OO1O1OONNN2NN2N2C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;;;;;s3s10;s14;s4s8s15;s15;s17;s10s18;s8;s8;s5s9s11;s11s12s13;s6s12;s7s13;s24s25;s6;s7;s17;s9;s19;s20;s20;s20;s21;s21;s21;s11;s26;s27;s27;s27;s28;s28;s28;s18;/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:20,21,27,28,18,17,19,26,15,24,25,14,16,23,22,10,12,13,11,9,8,4,5,2,6,7,3,1/E:(1,2)(3,4)(10,11)(17,18)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,22.1,23.1,24.1,28.3/rA:46S3O1OO1O1OONNN2NN2N2C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;;;;;s3s10;s14;s4s8s15;s15;s17;s10s18;s8;s8;s5s9s11;s11s12s13;s6s12;s7s13;s24s25;s6;s7;s17;s9;s19;s20;s20;s20;s21;s21;s21;s11;s26;s27;s27;s27;s28;s28;s28;s18;/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! ( 0.8s) GEPOL surface points 1646 GEPOL Volume 2719.2344 GEPOL Surface-area 1210.5150 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 1.5s -1760.67572621 3197.63297613 -4958.30870234 -8773.51212390 3815.20342156 -0.04752201 -3515.09549669 1754.41977048 2.00356583 107.000095678948 107.000095678948 214.000191357895 -145.094115169659 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 -2425.5605 -525.0759 -524.8638 -524.7754 -523.7570 -523.2360 -522.5946 -393.9233 -393.8896 -393.5277 -392.8789 -392.8025 -392.6137 -284.1926 -283.3046 -282.9647 -282.8949 -282.7918 -282.7604 -281.0083 -280.9386 -280.8343 -280.6241 -280.5660 -280.2702 -280.1455 -280.0643 -279.7557 -223.4365 -167.8227 -167.7475 -167.5154 -33.8875 -33.3686 -33.1863 -32.8663 -31.9931 -31.7644 -31.1344 -29.4561 -29.1749 -28.9229 -28.5342 -27.7840 -25.7890 -25.1060 -24.6256 -23.4289 -22.9465 -22.7439 -22.4108 -22.2131 -21.8337 -20.9253 -20.8706 -20.1480 -19.6968 -18.8119 -18.7182 -18.3911 -18.2058 -17.5412 -17.3895 -17.0635 -16.9478 -16.7299 -16.5650 -16.3551 -16.1609 -15.9236 -15.8951 -15.8181 -15.7707 -15.6341 -15.4691 -15.3590 -14.7260 -14.6758 -14.5601 -14.2849 -14.0373 -13.9839 -13.7842 -13.6239 -13.6096 -13.3766 -13.0232 -12.8639 -12.8521 -12.7816 -12.7158 -12.6113 -12.4482 -11.9632 -11.8179 -11.5534 -11.1770 -11.0150 -10.7887 -10.7086 -10.4788 -10.3216 -10.1524 -9.9364 -9.5071 -9.2728 -8.9498 0.5469 0.6847 1.1284 1.5891 1.9888 2.5581 2.9691 3.1665 3.2053 3.5981 3.8153 4.0049 4.2821 4.4318 4.4845 4.6011 4.6479 4.7837 4.9152 5.0778 5.2460 5.2900 5.4067 5.5678 5.6148 5.7556 5.7709 5.9195 5.9576 6.0883 6.1314 6.2110 6.3294 6.5149 6.8420 7.0495 7.0937 7.1258 7.2966 7.3547 7.3770 7.4840 7.7343 7.9203 8.0221 8.1348 8.3072 8.3204 8.4716 8.5419 8.7342 8.7774 8.8210 8.9541 9.0061 9.1937 9.2924 9.5719 9.7546 9.7802 9.8868 10.0319 10.1194 10.2201 10.2495 10.4721 10.5733 10.6351 10.7028 10.7260 10.9456 10.9956 11.2060 11.3057 11.3318 11.6729 11.8027 11.8994 12.0083 12.0273 12.0909 12.1591 12.2041 12.3626 12.4954 12.6718 12.8727 12.9410 13.0233 13.1174 13.1699 13.2231 13.2772 13.5022 13.5608 13.6411 13.7213 13.8211 14.0399 14.0723 14.1769 14.2551 14.3069 14.3956 14.5167 14.6200 14.6752 14.7216 14.8810 14.9217 15.0086 15.1284 15.2111 15.2830 15.3538 15.4744 15.6668 15.8388 15.8413 16.0569 16.0706 16.1232 16.3525 16.3815 16.4958 16.6096 16.7946 16.9221 17.0198 17.1112 17.2054 17.3548 17.4793 17.6980 17.8579 18.0286 18.1327 18.2845 18.3933 18.6035 18.6403 18.7801 18.9912 19.1231 19.3457 19.4047 19.4222 19.5312 19.6716 19.9033 19.9806 20.0950 20.2164 20.3351 20.4112 20.6350 20.7035 20.7977 20.9252 21.1039 21.1609 21.3675 21.3864 21.4935 21.6769 21.7508 22.0735 22.2055 22.3410 22.4644 22.5309 22.7450 22.9167 22.9735 23.1553 23.2716 23.3908 23.4746 23.6008 23.8902 23.9117 24.0092 24.1914 24.4345 24.5223 24.6598 24.7989 24.8249 24.9927 25.1548 25.1865 25.2614 25.3971 25.8180 25.8510 26.0671 26.1881 26.3235 26.4784 26.5857 26.7057 27.0095 27.0918 27.2600 27.4470 27.5293 27.6121 27.8204 27.9025 28.2269 28.3672 28.6271 28.6904 28.7785 28.9965 29.0503 29.2344 29.5142 29.6281 29.7406 29.9519 30.0775 30.1522 30.2820 30.5404 30.6375 30.6878 30.9483 31.0708 31.2487 31.3213 31.4933 31.5199 31.6715 31.7440 31.9010 32.0409 32.1269 32.2395 32.4406 32.5967 32.7173 33.0078 33.0930 33.1726 33.2846 33.4462 33.5818 33.6555 33.9620 34.1434 34.3187 34.5405 34.6820 34.7579 34.9331 35.1209 35.1889 35.4829 35.6767 35.7818 36.0064 36.1988 36.2983 36.6755 36.9024 36.9426 37.0823 37.3887 37.7259 37.8161 38.0215 38.1541 38.1942 38.3898 38.5197 38.6885 38.8119 38.9614 39.0189 39.2465 39.4135 39.6061 39.7788 39.9341 40.0101 40.1036 40.1969 40.2886 40.3629 40.4825 40.8171 40.9820 41.0690 41.3061 41.5264 41.7266 41.8829 41.9909 42.1131 42.1901 42.3324 42.4124 42.4341 42.6278 42.7423 42.8109 42.9708 43.1231 43.1632 43.3466 43.4677 43.6058 43.7219 43.7570 44.0232 44.2252 44.3238 44.4858 44.5167 44.6157 44.9270 44.9511 45.1999 45.4186 45.6029 45.7646 45.9127 46.0713 46.2147 46.2779 46.3305 46.5260 46.5749 46.6802 46.8925 47.0160 47.2529 47.4221 47.5063 47.6415 47.8508 48.0107 48.1445 48.2248 48.4311 48.5675 48.6805 48.9889 49.2212 49.3557 49.5745 49.7241 49.9829 50.0199 50.2277 50.3552 50.6131 50.7863 50.9306 51.0590 51.3319 51.4946 51.7435 51.8344 52.0215 52.4066 52.4458 52.6933 52.9938 53.0808 53.2051 53.6222 53.7636 53.8596 54.0050 54.0701 54.2530 54.3900 54.6963 54.8407 54.9596 55.2526 55.5812 55.8504 55.9160 56.3785 56.4015 56.7175 56.9659 57.0298 57.3950 57.5288 57.5881 57.9102 58.1447 58.5090 58.6124 58.7959 58.9927 59.2029 59.6126 59.8289 59.9303 60.1190 60.4920 60.8545 61.0874 61.2487 61.3363 61.5462 61.9310 62.0525 62.3339 62.5079 62.5763 62.9650 63.1818 63.3795 63.5478 63.5915 63.8406 63.9971 64.3655 64.5070 64.5865 64.8232 64.9321 65.4467 65.7741 65.9573 66.1572 66.6878 66.8459 67.0083 67.1396 67.2803 67.5245 67.7787 68.0102 68.1800 68.2781 68.3967 68.7463 68.7906 69.0866 69.3206 69.5409 69.8276 69.9992 70.3819 70.4711 70.9262 71.1148 71.6859 71.7912 72.0887 72.2214 72.2781 72.4423 72.7174 72.7943 73.1038 73.3590 73.7053 74.1034 74.1845 74.3726 74.7295 74.9400 75.1890 75.3791 75.7308 75.8671 75.9620 76.0891 76.2468 76.5220 77.0322 77.1387 77.3504 77.5206 77.6742 77.7482 77.9921 78.1138 78.2027 78.5265 78.7487 78.9175 78.9316 79.1467 79.2286 79.3349 79.4802 79.6972 79.8915 80.0882 80.1980 80.3214 80.4083 80.5525 80.8476 80.9151 81.0252 81.3727 81.4966 81.5696 81.7388 81.7751 81.8975 81.9583 82.1939 82.2714 82.3464 82.6445 82.8222 82.9647 83.1616 83.2396 83.2829 83.4774 83.6660 83.7501 83.8805 84.0431 84.0675 84.1420 84.1850 84.2909 84.5288 84.6568 84.8672 85.0009 85.3193 85.4205 85.4645 85.6649 85.7257 85.8791 86.0226 86.1183 86.2729 86.4329 86.5668 86.7230 87.0016 87.1352 87.3210 87.3954 87.4483 87.7309 87.7498 87.9404 88.0520 88.1342 88.4141 88.5615 88.7172 88.8512 88.9027 89.0736 89.2203 89.4061 89.6026 89.7422 89.9024 90.0401 90.1825 90.3366 90.3545 90.6171 90.8493 90.9718 91.1921 91.3939 91.6516 91.7573 92.0057 92.2167 92.3686 92.4298 92.5570 92.6220 92.6978 92.8207 92.9901 93.2243 93.2633 93.2993 93.4303 93.5310 93.7357 93.8632 94.0056 94.1496 94.3407 94.4912 94.6949 94.8463 94.9953 95.2079 95.2895 95.5195 95.6646 95.7957 95.9247 96.0284 96.0465 96.1237 96.3861 96.6238 96.8436 96.9785 97.0345 97.2272 97.2750 97.4198 97.5710 97.6600 97.8499 97.9232 97.9547 98.2544 98.2860 98.3235 98.6622 98.6939 98.8596 98.9643 98.9818 99.3485 99.5270 99.7028 99.9452 99.9723 100.2263 100.3970 100.7351 100.8974 101.0272 101.1458 101.4103 101.6230 101.6849 101.9348 102.2117 102.2553 102.6086 102.7132 102.8484 102.9848 103.2543 103.2937 103.5643 103.7736 104.0309 104.3872 104.5002 104.6114 104.8752 105.0327 105.1657 105.4153 105.7120 105.9278 106.0323 106.3791 106.6555 106.7520 106.9427 107.0145 107.0695 107.3618 107.5172 107.6060 107.7586 107.9796 108.0710 108.3714 108.5056 108.8963 109.0440 109.1345 109.4288 109.5526 109.7541 109.8568 110.0399 110.4995 110.7780 110.8306 111.2980 111.3891 111.6233 111.6635 111.7203 111.9980 112.4481 112.6295 112.7974 112.9368 113.0497 113.1955 113.5155 113.6700 113.7146 113.9050 114.0610 114.1938 114.2419 114.4968 114.6051 114.6817 114.7931 115.1082 115.4076 115.5493 115.6175 115.6904 115.7940 116.1456 116.2505 116.5476 116.7980 116.9268 117.1032 117.3022 117.6140 117.8443 117.9669 117.9953 118.1033 118.1893 118.3409 118.5186 118.6909 119.0238 119.2420 119.3373 119.4141 119.5954 119.8949 120.2010 120.2914 120.8927 121.0269 121.3777 121.4875 121.7543 122.3440 122.5704 122.6039 122.9175 123.3253 123.5158 123.6229 123.9116 124.3550 124.4136 124.6740 124.9727 125.1039 125.2575 125.6587 125.8832 126.1800 126.3580 126.4866 126.9082 126.9994 127.2725 127.5701 127.8684 127.9373 128.1307 128.5794 128.9714 129.0328 129.6866 129.8114 130.1689 130.2053 130.6509 131.0432 131.2022 131.6169 131.9330 132.2454 132.2823 132.6910 132.9382 133.2564 133.3358 133.9417 133.9864 134.3841 134.7758 134.9585 135.1544 135.4207 135.6450 135.9311 136.2325 136.4816 136.6475 136.9132 137.4291 137.6500 138.1023 138.4610 138.7774 138.9844 139.2425 139.3323 139.5103 139.5863 139.6092 139.8177 140.0702 140.4403 140.7475 140.9967 141.2571 141.3978 141.5320 141.6330 141.8305 141.9438 142.0358 142.1522 142.2806 142.3547 142.3922 142.6897 142.9243 143.0242 143.1262 143.2866 143.3771 143.6489 143.6911 143.9321 144.2149 144.3337 144.4102 144.4990 144.6715 144.8187 144.8939 145.0699 145.2475 145.3680 145.8728 146.0002 146.2420 146.3144 146.4154 146.4898 146.8117 146.9197 147.1525 147.3054 147.4722 147.5904 147.7621 147.9678 148.0308 148.3389 148.5401 148.7106 148.9662 149.2051 149.3184 149.3269 149.4811 149.5409 149.9293 150.0852 150.1349 150.3501 150.5178 150.8915 151.1461 151.4338 151.7119 152.1468 152.2970 152.4881 152.6845 152.9253 153.0546 153.2026 153.3098 153.5240 153.7874 154.0573 154.6888 154.7469 155.1607 155.3539 155.4698 155.6340 155.7758 155.9218 156.3324 156.4577 156.6317 156.9310 157.0653 157.1673 157.6488 158.3748 158.6754 158.9186 159.2943 159.6104 160.5465 160.6584 160.8186 161.9369 162.2583 162.3878 163.0968 163.2714 163.4417 163.8407 163.9999 164.8231 164.9815 165.1758 165.6473 166.1629 166.6087 167.3582 167.9550 168.4183 168.6390 169.2165 170.3187 171.1822 171.3188 172.5905 173.0051 173.0299 174.0733 175.6619 175.9706 176.2534 176.7291 176.7617 177.0584 178.0939 179.1435 180.1433 180.6544 181.3987 182.7002 182.9746 183.4390 183.8396 184.6795 184.9473 185.6638 186.0525 186.2743 186.5065 187.5782 188.3392 188.5188 188.7639 189.0872 189.2753 189.5891 190.4207 190.7649 191.4676 191.7837 192.8900 194.4364 194.7711 195.3555 195.9073 196.2331 196.5799 198.3726 199.9200 201.0437 201.2145 205.9304 207.3763 211.2325 212.5467 250.8462 256.0905 265.8740 574.3877 628.2958 630.9570 634.6910 634.8031 635.4066 638.7391 640.9893 644.1368 644.3889 645.5574 645.9974 646.7512 647.2516 647.9360 649.7707 888.0572 891.7827 892.3576 894.6326 902.1622 905.2635 1187.9920 1199.6128 1202.3853 1206.8228 1208.5118 1210.6844 -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 0.671736 -0.523776 -0.319768 -0.528519 -0.453606 -0.295368 -0.300240 -0.072766 -0.190660 -0.288624 -0.126012 -0.400596 -0.388044 0.209150 -0.016066 0.313058 -0.112290 -0.151138 0.025280 -0.176372 -0.182554 0.289273 0.314861 0.403070 0.423530 -0.315236 -0.115978 -0.113779 0.148417 0.208435 0.161937 0.114705 0.118004 0.120967 0.100632 0.113602 0.121964 0.190449 0.142190 0.131041 0.142254 0.084408 0.112011 0.132686 0.114608 0.163125 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 15.3283 8.5238 8.3198 8.5285 8.4536 8.2954 8.3002 7.0728 7.1907 7.2886 7.1260 7.4006 7.3880 5.7909 6.0161 5.6869 6.1123 6.1511 5.9747 6.1764 6.1826 5.7107 5.6851 5.5969 5.5765 6.3152 6.1160 6.1138 0.8516 0.7916 0.8381 0.8853 0.8820 0.8790 0.8994 0.8864 0.8780 0.8096 0.8578 0.8690 0.8577 0.9156 0.8880 0.8673 0.8854 0.8369 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 0.6717 -0.5238 -0.3198 -0.5285 -0.4536 -0.2954 -0.3002 -0.0728 -0.1907 -0.2886 -0.1260 -0.4006 -0.3880 0.2091 -0.0161 0.3131 -0.1123 -0.1511 0.0253 -0.1764 -0.1826 0.2893 0.3149 0.4031 0.4235 -0.3152 -0.1160 -0.1138 0.1484 0.2084 0.1619 0.1147 0.1180 0.1210 0.1006 0.1136 0.1220 0.1904 0.1422 0.1310 0.1423 0.0844 0.1120 0.1327 0.1146 0.1631 3.9348 1.9142 2.0042 1.9721 2.0540 2.1116 2.1219 3.2049 3.1133 2.9973 3.1822 2.9223 2.9373 4.1849 3.5175 4.1492 3.9239 3.8685 3.9226 3.8813 3.8931 4.4966 4.2864 3.9616 3.9923 3.9292 3.8289 3.8483 1.0115 1.0726 0.9925 0.9950 0.9929 0.9961 1.0212 0.9920 0.9886 1.0226 1.0188 0.9919 0.9943 1.0059 0.9966 0.9937 0.9949 0.9933 3.9348 1.9142 2.0042 1.9721 2.0540 2.1116 2.1219 3.2049 3.1133 2.9973 3.1822 2.9223 2.9373 4.1849 3.5175 4.1492 3.9239 3.8685 3.9226 3.8813 3.8931 4.4966 4.2864 3.9616 3.9923 3.9292 3.8289 3.8483 1.0115 1.0726 0.9925 0.9950 0.9929 0.9961 1.0212 0.9920 0.9886 1.0226 1.0188 0.9919 0.9943 1.0059 0.9966 0.9937 0.9949 0.9933 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.7877 0.9402 1.0116 0.9869 1.8327 1.9807 1.1758 0.8608 1.1894 0.8662 1.3948 0.9117 0.9049 1.1567 0.8877 1.5528 1.3990 1.1630 1.1090 0.9322 1.4438 1.2713 0.1114 1.4956 1.3229 1.3567 0.8830 1.3157 1.4081 0.9992 1.3760 0.9891 0.9818 0.9840 0.9742 0.9771 0.9820 0.9755 0.9815 1.3841 1.3599 0.9916 0.9786 0.9822 0.9723 0.9786 0.9810 0.9782 0 1 0 2 0 8 2 13 3 15 4 21 5 23 5 26 6 24 6 27 7 15 7 19 7 20 8 21 8 29 9 13 9 18 10 21 10 22 10 37 11 22 11 23 11 29 12 22 12 24 13 14 14 15 14 16 16 17 16 28 17 18 17 45 18 30 19 31 19 32 19 33 20 34 20 35 20 36 23 25 24 25 25 38 26 39 26 40 26 41 27 42 27 43 27 44 -0.033604724 -1760.709330931679 2.75457 -2.05221 0.70235 0.17847 1.48487 1.66334 14.52301 -12.21059 2.31242 2.93382 7.45719