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 3099.5396177773 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 5.657e-06 Time for diagonalization 0.489 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.327 sec Total time needed 0.823 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 "1-OCTANOL" 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 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.3s) GEPOL surface points 1689 GEPOL Volume 2740.6381 GEPOL Surface-area 1375.3479 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.6s -1782.73433075 3099.53961778 -4882.27394853 -8604.18675368 3721.91280515 -0.04316297 -3558.90114865 1776.16681790 2.00369758 110.000016200874 110.000016200874 220.000032401749 -148.038832088407 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 -2427.0919 -524.8522 -524.7941 -523.8666 -523.8486 -523.1831 -523.1308 -393.9803 -393.8857 -393.8492 -392.7978 -392.6050 -284.1800 -283.3404 -282.9743 -282.9086 -282.3691 -281.4152 -280.9693 -280.8903 -280.3309 -280.0697 -280.0690 -280.0435 -279.9332 -279.9068 -279.7588 -279.7550 -279.7052 -224.6150 -168.9825 -168.9384 -168.8806 -34.6046 -33.4047 -33.2336 -32.8433 -31.8217 -31.3211 -31.1422 -29.4479 -29.1750 -28.5053 -27.7839 -26.8449 -26.7799 -25.1167 -24.3423 -23.8789 -23.4450 -22.5388 -22.1536 -21.6944 -21.5289 -20.5708 -20.1221 -19.8821 -19.4998 -19.3835 -18.8651 -18.7231 -18.3114 -18.0564 -17.4967 -17.4571 -17.1271 -16.8881 -16.8070 -16.6984 -16.3289 -16.1036 -15.9414 -15.9007 -15.8847 -15.7971 -15.4548 -15.3887 -15.2408 -14.8514 -14.6936 -14.6696 -14.5715 -14.0716 -14.0463 -13.4627 -13.4087 -13.2072 -13.0213 -12.8208 -12.7708 -12.7478 -12.5485 -12.4794 -12.4195 -12.3656 -12.2862 -11.9288 -11.8013 -11.6289 -11.1075 -11.0122 -10.8088 -10.7633 -10.4553 -10.4428 -10.2908 -9.8742 -9.5543 -9.3442 -8.9472 0.4484 1.0507 1.2562 1.6227 2.4612 2.9694 3.0900 3.5498 3.7039 3.8227 4.0848 4.1484 4.2404 4.3565 4.4522 4.5084 4.6651 4.7822 4.8450 4.9052 5.0657 5.1983 5.2926 5.3411 5.4419 5.5808 5.5878 5.6863 5.8428 5.8498 5.9767 6.1520 6.2498 6.3222 6.5487 6.6321 6.7676 6.8571 6.9817 7.0939 7.1841 7.3563 7.5371 7.5890 7.7535 7.8597 7.9505 8.0352 8.0676 8.1345 8.2970 8.3833 8.5952 8.6347 8.7143 8.8017 8.8815 8.9725 9.0650 9.1124 9.2987 9.4184 9.5815 9.6749 9.8266 9.9516 10.0329 10.2492 10.3704 10.4116 10.5092 10.5796 10.6746 10.6870 10.8377 10.9585 11.0596 11.2516 11.4132 11.4361 11.6908 11.7868 11.8356 11.9091 11.9796 12.0218 12.1028 12.2804 12.3563 12.4338 12.5060 12.6490 12.7142 12.8927 12.9574 13.0383 13.1062 13.2308 13.2955 13.3925 13.5381 13.5911 13.7166 13.8247 13.9025 13.9530 14.0739 14.1049 14.1402 14.2106 14.2216 14.2807 14.5699 14.6217 14.7319 14.8058 14.9379 15.0525 15.0921 15.1872 15.2612 15.4214 15.4935 15.5931 15.6877 15.7922 15.9173 15.9874 16.0593 16.1394 16.2625 16.3001 16.4192 16.5303 16.5402 16.5947 16.8043 17.1167 17.1868 17.2539 17.5129 17.6331 17.8322 17.9231 18.0690 18.1680 18.3214 18.4150 18.5930 18.7892 18.9063 18.9801 19.0490 19.1584 19.1852 19.3910 19.6183 19.7134 19.7261 19.7625 19.9347 20.0521 20.2709 20.4262 20.5013 20.6084 20.7143 20.7539 20.9035 20.9769 21.1075 21.3025 21.4548 21.5348 21.6207 21.6887 21.8498 22.0133 22.1581 22.1968 22.3886 22.4758 22.6899 22.8119 22.9296 23.0537 23.3178 23.4776 23.6263 23.7370 23.9076 24.0423 24.2368 24.4389 24.5408 24.7844 24.9158 24.9705 25.1702 25.2249 25.3726 25.4089 25.5028 25.7406 25.8954 26.0897 26.2059 26.3040 26.4205 26.6138 26.6722 26.7598 26.9495 27.0746 27.2205 27.3708 27.3814 27.5948 27.6362 27.7233 27.9195 28.0550 28.1093 28.1941 28.2438 28.4583 28.5040 28.7499 28.9185 29.1562 29.2061 29.2355 29.4008 29.6041 29.7277 29.8941 29.9820 30.2428 30.2812 30.4229 30.6872 30.8070 30.8863 31.1083 31.3287 31.4594 31.6575 31.7419 31.7751 32.0373 32.1228 32.2666 32.4992 32.5872 32.6481 32.7451 33.0038 33.1985 33.3278 33.4320 33.4917 33.7269 33.7509 33.8395 34.0715 34.4336 34.5107 34.5853 34.6838 34.7815 34.8580 35.0096 35.1326 35.5012 35.5390 35.7805 35.8356 35.9546 36.0922 36.3977 36.5265 36.9382 37.0167 37.1135 37.2350 37.4790 37.5199 37.8097 37.8701 38.0044 38.0355 38.1049 38.3420 38.4319 38.5720 38.6834 38.8526 39.0181 39.0749 39.3737 39.4606 39.5723 39.8028 40.0123 40.1056 40.2095 40.3941 40.5107 40.6990 40.7717 40.9193 40.9626 41.0603 41.2006 41.3355 41.4586 41.4700 41.6779 41.7908 41.9183 42.1211 42.2545 42.4340 42.5414 42.6178 42.7359 42.8313 42.9354 43.0533 43.2520 43.3968 43.4930 43.5755 43.7612 43.9967 44.0743 44.2267 44.2804 44.3899 44.5387 44.6830 44.7635 44.9775 45.1253 45.1799 45.4350 45.7393 45.8278 45.9049 45.9911 46.1136 46.3364 46.4175 46.5796 46.9001 47.0447 47.1557 47.2635 47.2842 47.3739 47.6745 47.7071 47.7997 47.8774 48.1030 48.1902 48.2947 48.4126 48.6296 48.8752 49.0057 49.1043 49.3412 49.6611 49.8402 49.9328 50.1898 50.4442 50.8114 51.0005 51.1828 51.4192 51.5055 51.7793 51.8314 52.1288 52.4243 52.5693 52.8194 52.8575 53.0796 53.2511 53.3640 53.4803 53.7134 53.8025 54.0141 54.4550 54.7823 54.8073 55.1313 55.2423 55.4557 55.8003 56.1776 56.4032 56.5221 57.0327 57.1486 57.1615 57.2346 57.4385 57.5692 58.0932 58.3024 58.4488 58.5863 58.7061 58.7890 59.0962 59.4165 59.7629 59.8835 60.0215 60.2524 60.3968 60.8601 60.9344 61.0910 61.3089 61.4471 61.7522 61.8140 61.9301 62.3041 62.5087 62.5232 62.6990 63.3544 63.5777 63.7900 63.8761 64.3534 64.6186 64.6655 64.7335 65.0021 65.2203 65.3396 65.6267 65.9557 66.1010 66.2847 66.3726 66.6801 66.8626 67.3933 67.4385 67.5542 67.7872 67.9458 68.0745 68.2877 68.5256 68.5821 68.8853 69.0323 69.3731 69.4203 69.6161 69.7313 69.9156 69.9450 70.4627 70.6763 70.7575 70.9775 71.5508 71.7538 72.1473 72.2944 72.4490 72.5619 72.8666 73.4047 73.4962 73.7655 74.1466 74.3038 74.4896 74.8234 75.1653 75.3514 75.4684 75.7100 76.1514 76.2128 76.3466 76.3970 76.5480 76.8115 77.1763 77.2111 77.3171 77.5153 77.8228 77.8649 78.1006 78.1923 78.5249 78.6092 78.6292 78.7863 78.8811 78.9145 79.0399 79.2383 79.3456 79.6384 79.7345 79.8856 79.9420 79.9681 80.0886 80.2493 80.4119 80.5482 80.8472 80.9448 81.0549 81.2589 81.3357 81.4861 81.6043 81.7791 81.8913 81.8986 82.1304 82.2940 82.4411 82.6126 82.9286 83.0981 83.2697 83.4331 83.6181 83.6975 83.8441 83.8683 83.9604 84.0100 84.1411 84.1916 84.3241 84.6167 84.7159 84.8155 85.0105 85.0523 85.1866 85.3322 85.4282 85.5335 85.6741 85.7477 85.9180 86.1145 86.2342 86.2794 86.5146 86.5538 86.7303 86.8210 86.8952 86.9714 87.2394 87.2826 87.3721 87.4216 87.5345 87.8477 87.9012 88.0700 88.1297 88.1918 88.2212 88.4169 88.4515 88.6998 88.7920 88.9399 89.2383 89.3552 89.3866 89.7719 89.8202 89.9830 90.1657 90.2462 90.3460 90.4774 90.5800 90.7552 90.9913 91.0641 91.2841 91.4779 91.6918 91.9403 91.9943 92.2802 92.3397 92.3973 92.5269 92.5978 92.6397 92.8075 92.8150 92.9807 93.1090 93.1540 93.3382 93.4348 93.5191 93.8497 94.0573 94.2217 94.4620 94.5256 94.6539 94.7768 95.0186 95.0869 95.2210 95.3458 95.5289 95.6823 95.7078 95.8611 95.9662 96.1778 96.3889 96.5368 96.6474 96.7120 96.8799 96.9918 97.1650 97.3336 97.3850 97.5498 97.6289 97.8090 97.8651 98.0947 98.3304 98.3946 98.4740 98.5256 98.6666 98.9576 99.2025 99.6250 99.7726 99.8835 100.0654 100.3467 100.5464 100.6845 100.9075 101.0155 101.1148 101.2613 101.4756 101.6980 101.8384 102.2500 102.4482 102.6095 102.6729 102.8005 103.0560 103.1870 103.3321 103.5639 103.6832 104.0037 104.2436 104.3505 104.4874 104.7769 105.0435 105.2588 105.3763 105.5684 105.6189 105.6588 105.8136 105.9789 106.2967 106.4602 106.5603 106.6544 106.8550 106.8692 107.0130 107.0268 107.1471 107.2553 107.4694 107.5547 107.8231 108.0415 108.1769 108.4266 108.4724 108.6044 108.8595 109.0951 109.1769 109.4359 109.5976 109.7815 109.8555 110.0094 110.3719 110.6033 110.7566 110.9179 111.2188 111.3067 111.5432 111.5674 111.7359 111.8708 112.0658 112.3232 112.3901 112.4435 112.6424 112.9088 113.0024 113.3552 113.6379 113.7995 113.9729 114.2246 114.2501 114.3466 114.5996 114.7433 114.9503 114.9887 115.0590 115.2715 115.4283 115.7561 115.9983 116.0981 116.1476 116.3720 116.5988 116.8219 117.0009 117.1582 117.3048 117.3968 117.6701 117.7610 117.9729 118.0957 118.1267 118.1725 118.2882 118.3823 118.6967 118.7968 119.0544 119.1354 119.2921 119.5676 119.7529 119.9879 120.0391 120.1727 120.4021 120.5226 121.0801 121.2221 121.5014 121.8482 121.9155 122.6187 122.6812 122.8897 123.0575 123.3246 123.6432 123.9627 124.4919 124.5437 124.7970 124.9558 125.0774 125.3950 125.5429 125.6534 125.8626 126.1600 126.6052 126.7974 126.8309 127.0083 127.6774 127.9202 128.3882 128.4868 128.6996 129.0109 129.1273 129.2420 129.5518 129.5806 129.7599 129.9267 130.1992 130.4840 130.6997 130.8528 131.0844 131.3353 131.5530 131.9206 132.2296 132.5104 132.6721 133.0508 133.2161 133.5817 133.5876 133.7367 133.9498 134.3792 134.5628 134.9796 135.2967 135.4228 135.6540 135.8393 135.9863 136.2561 136.5464 136.7628 137.0257 137.5899 137.7424 138.2553 138.4976 138.5565 138.8068 138.8552 139.4363 139.4857 139.8877 139.9741 140.0879 140.1951 140.4421 140.7359 141.1362 141.2515 141.3722 141.4284 141.4929 141.7649 142.0022 142.2060 142.2957 142.3714 142.4489 142.6820 142.8262 142.9597 142.9869 143.1592 143.1918 143.4984 143.6384 143.7825 143.9325 144.1926 144.2410 144.5065 144.6000 144.7151 144.8184 145.1018 145.2917 145.7594 145.8264 146.1398 146.1845 146.3667 146.4682 146.5144 146.5752 146.9864 147.0996 147.4366 147.5312 147.6252 147.7439 148.1106 148.3994 148.6601 148.7000 148.7622 149.0002 149.0970 149.5166 149.5846 149.8453 150.0533 150.2108 150.5934 150.8178 151.4132 151.8126 151.9512 152.3383 152.5356 152.6764 152.9179 152.9624 153.1939 153.5965 153.7054 153.7783 154.2715 154.3550 154.6205 154.8113 155.0093 155.0447 155.1498 155.4962 155.8385 156.0530 156.2136 156.4309 156.5941 156.8212 157.3612 157.5853 157.8183 158.1688 158.4483 158.8285 159.6816 160.2438 160.5557 160.8936 161.3639 161.5825 162.4168 163.3781 163.6143 163.8493 164.0542 164.6016 164.8075 165.3271 166.5306 167.0317 167.4141 167.6636 168.1404 168.2794 168.4770 169.4889 170.0764 170.5738 170.8314 172.4859 172.7283 173.6559 174.8937 175.5993 176.0899 176.6863 177.1361 177.2502 177.5620 177.9551 178.0803 178.6718 179.4943 180.1564 181.7429 181.8523 183.3489 183.9845 184.8199 184.9932 185.2633 185.7561 186.6610 187.0152 187.3631 187.7463 188.0053 188.4101 188.5486 188.8910 189.6830 189.8405 190.9606 191.4433 191.8612 192.2457 193.2303 195.7005 195.8267 195.9901 196.3089 197.2309 201.0742 201.1107 201.4349 205.7015 207.0330 210.5368 213.6798 218.0496 260.3130 263.4795 276.3492 618.1432 624.9452 630.1169 630.8676 632.7387 634.3372 635.2792 635.3718 636.2479 639.4998 641.5617 642.4434 643.9598 645.4672 646.3681 646.7088 648.0915 657.0477 887.7957 892.8873 894.8523 895.6216 906.5327 1193.1866 1200.1893 1200.4946 1201.8022 1207.8679 1209.5780 -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 0.894066 -0.442006 -0.491433 -0.486504 -0.474836 -0.289238 -0.291726 -0.215851 -0.201690 -0.141418 -0.433461 -0.426553 -0.080188 -0.134359 -0.160339 0.241283 0.003797 0.164439 -0.112145 -0.215754 -0.176760 -0.093533 0.364182 0.373306 0.422953 0.414591 -0.323343 -0.125905 -0.115843 0.106615 0.090811 0.096117 0.103613 0.090134 0.143119 0.143094 0.189578 0.161333 0.162169 0.189813 0.144893 0.138398 0.115367 0.111244 0.113293 0.131604 0.113566 0.209510 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 15.1059 8.4420 8.4914 8.4865 8.4748 8.2892 8.2917 7.2159 7.2017 7.1414 7.4335 7.4266 6.0802 6.1344 6.1603 5.7587 5.9962 5.8356 6.1121 6.2158 6.1768 6.0935 5.6358 5.6267 5.5770 5.5854 6.3233 6.1259 6.1158 0.8934 0.9092 0.9039 0.8964 0.9099 0.8569 0.8569 0.8104 0.8387 0.8378 0.8102 0.8551 0.8616 0.8846 0.8888 0.8867 0.8684 0.8864 0.7905 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 0.8941 -0.4420 -0.4914 -0.4865 -0.4748 -0.2892 -0.2917 -0.2159 -0.2017 -0.1414 -0.4335 -0.4266 -0.0802 -0.1344 -0.1603 0.2413 0.0038 0.1644 -0.1121 -0.2158 -0.1768 -0.0935 0.3642 0.3733 0.4230 0.4146 -0.3233 -0.1259 -0.1158 0.1066 0.0908 0.0961 0.1036 0.0901 0.1431 0.1431 0.1896 0.1613 0.1622 0.1898 0.1449 0.1384 0.1154 0.1112 0.1133 0.1316 0.1136 0.2095 5.9826 2.0412 1.9972 2.0155 2.0334 2.1407 2.1313 3.0610 3.1132 3.1838 2.9753 2.9684 3.6580 3.9155 3.9516 3.8798 3.6849 3.7294 3.9320 4.0285 3.9467 3.9111 4.4143 4.2498 3.9888 4.0271 3.9297 3.8426 3.8493 1.0159 1.0315 1.0217 1.0162 1.0304 1.0126 1.0185 1.0224 0.9902 0.9891 1.0187 1.0166 0.9959 0.9911 0.9963 0.9957 0.9936 0.9956 1.0682 5.9826 2.0412 1.9972 2.0155 2.0334 2.1407 2.1313 3.0610 3.1132 3.1838 2.9753 2.9684 3.6580 3.9155 3.9516 3.8798 3.6849 3.7294 3.9320 4.0285 3.9467 3.9111 4.4143 4.2498 3.9888 4.0271 3.9297 3.8426 3.8493 1.0159 1.0315 1.0217 1.0162 1.0304 1.0126 1.0185 1.0224 0.9902 0.9891 1.0187 1.0166 0.9959 0.9911 0.9963 0.9957 0.9936 0.9956 1.0682 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.8323 1.8935 1.0792 0.9941 1.9559 1.9399 1.2039 0.8707 1.1988 0.8692 0.8454 0.9546 1.1602 0.8789 1.1546 1.1121 0.9325 1.4373 1.2969 0.1155 1.5083 1.3352 0.8806 0.9149 0.9854 1.0084 0.9703 1.0084 1.0052 1.0074 1.0065 0.8724 1.3682 1.3782 1.4175 1.4425 0.9705 1.4458 0.9666 1.4039 0.9825 0.9731 1.3946 1.3761 0.9771 0.9824 0.9774 0.9794 0.9787 0.9815 0.9779 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 -0.026900727 -1782.761231480584 -1.70947 4.08878 2.37931 -2.76240 4.55329 1.79088 -4.35021 3.16158 -1.18863 3.20644 8.15012