Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O O O O O N N N N 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 1 2 2 2 2 2 2 2 3 3 3 3 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 5 392.2587999999998 AuxInfo=1/0/N:27,28,26,18,19,16,17,25,13,14,15,23,24,20,22,21,11,12,10,9,5,6,2,3,7,8,4,1/E:(1,2)(12,13)(17,18)(23,24)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1,23.1,24.1/rA:46SO1O1OO1O1OONNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;;;;s1;s13;s14;s14;s15;s16;s17s18;s4s5s15;s6s9s10;s10s11s12;s7s11;s8s12;s23s24;s4;s7;s8;s13;s13;s16;s9;s17;s18;s19;s10;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/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 2903.0679534581 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 6.031e-06 Time for diagonalization 0.680 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.403 sec Total time needed 1.092 sec 16 8 8 8 8 8 8 8 7 7 7 7 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 1 392.2587999999998 AuxInfo=1/0/N:27,28,26,18,19,16,17,25,13,14,15,23,24,20,22,21,11,12,10,9,5,6,2,3,7,8,4,1/E:(1,2)(12,13)(17,18)(23,24)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1,23.1,24.1/rA:46SO1O1OO1O1OONNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;;;;s1;s13;s14;s14;s15;s16;s17s18;s4s5s15;s6s9s10;s10s11s12;s7s11;s8s12;s23s24;s4;s7;s8;s13;s13;s16;s9;s17;s18;s19;s10;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/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" 392.2587999999998 AuxInfo=1/0/N:27,28,26,18,19,16,17,25,13,14,15,23,24,20,22,21,11,12,10,9,5,6,2,3,7,8,4,1/E:(1,2)(12,13)(17,18)(23,24)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1,23.1,24.1/rA:46SO1O1OO1O1OONNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;;;;s1;s13;s14;s14;s15;s16;s17s18;s4s5s15;s6s9s10;s10s11s12;s7s11;s8s12;s23s24;s4;s7;s8;s13;s13;s16;s9;s17;s18;s19;s10;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/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 1713 GEPOL Volume 2650.7980 GEPOL Surface-area 1345.0310 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.9s -1764.53427229 2903.06795346 -4667.60222575 -8190.90435677 3523.30213102 -0.04482909 -3522.66980156 1758.13552927 2.00363950 107.000017385262 107.000017385262 214.000034770523 -145.277383489138 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 -2426.4946 -524.8430 -524.8038 -524.7832 -523.6598 -523.6576 -523.1594 -523.0825 -393.9258 -393.8359 -392.7745 -392.5845 -284.1163 -283.4428 -283.3179 -282.9592 -282.8950 -280.9651 -280.8820 -280.8362 -280.8356 -280.6615 -280.4470 -280.0620 -279.9892 -279.9591 -279.9182 -279.7389 -224.1218 -168.4926 -168.4020 -168.3929 -34.1072 -33.7226 -33.3901 -33.2202 -32.7552 -31.1627 -31.1192 -30.9513 -29.1477 -28.4835 -27.7629 -27.2901 -25.2653 -25.0865 -24.4987 -23.4763 -23.2976 -22.8489 -22.3571 -22.0449 -21.3798 -20.3738 -20.2093 -19.7444 -19.2685 -18.8151 -18.5111 -18.3749 -17.8683 -17.5821 -17.2637 -16.9163 -16.7106 -16.6449 -16.4124 -16.3200 -16.1674 -16.0555 -15.9316 -15.9004 -15.8275 -15.7520 -15.3764 -15.1494 -15.0102 -14.6814 -14.6140 -14.2902 -14.1577 -14.0339 -13.9357 -13.7021 -13.2630 -13.0322 -12.8179 -12.7461 -12.6570 -12.5590 -12.4610 -12.3460 -12.2525 -12.2193 -11.8386 -11.6125 -11.5255 -11.1206 -11.0041 -10.9054 -10.7444 -10.5311 -10.4183 -10.3029 -9.5930 -9.4756 -8.9267 0.6806 1.0768 1.3115 1.6346 2.9502 3.0986 3.1636 3.4779 3.8166 3.9514 4.0258 4.1095 4.2564 4.3883 4.5128 4.6612 4.7484 4.8329 4.8670 5.1322 5.1777 5.2521 5.4178 5.5602 5.5845 5.5880 5.6805 5.7920 5.8431 5.8552 5.9542 6.0724 6.1743 6.2617 6.5732 6.7440 6.8833 7.1477 7.2745 7.4036 7.4543 7.5536 7.8682 7.9165 7.9665 8.0804 8.1300 8.3391 8.3527 8.4753 8.5724 8.6767 8.7477 8.8018 8.9153 8.9932 9.1814 9.3812 9.4984 9.5677 9.6437 9.7753 10.0248 10.0844 10.1764 10.3283 10.4053 10.4668 10.6409 10.7175 10.7678 10.8552 11.0350 11.1075 11.2719 11.3014 11.4481 11.5535 11.7064 11.7570 11.9311 11.9903 12.0991 12.1262 12.3082 12.3458 12.4551 12.4606 12.5937 12.6293 12.8150 12.9500 13.0078 13.1093 13.2527 13.4228 13.4554 13.5494 13.6602 13.7382 13.8458 13.8606 13.9592 14.0252 14.1454 14.2200 14.3228 14.4508 14.4769 14.6084 14.6997 14.8444 14.8936 15.0157 15.0749 15.2321 15.3416 15.4697 15.5795 15.7674 15.8219 16.0017 16.0611 16.1112 16.2057 16.2536 16.4500 16.5609 16.7314 16.8028 16.9160 17.2469 17.3389 17.4047 17.6154 17.7919 17.8637 18.0722 18.1559 18.2342 18.3354 18.4857 18.6768 18.7297 18.8805 19.0014 19.0706 19.2306 19.2916 19.4102 19.5737 19.7285 19.7432 19.8170 19.9347 20.0003 20.1290 20.3457 20.5731 20.7294 20.7877 20.8357 21.0648 21.1377 21.3007 21.4863 21.4933 21.6931 21.7149 21.8037 21.9612 22.0202 22.2371 22.3056 22.4855 22.6250 22.7648 22.9348 23.2390 23.3476 23.5752 23.6168 23.7912 23.9110 23.9926 24.2949 24.4900 24.6623 24.7655 24.7960 24.9876 25.1503 25.2491 25.4255 25.4527 25.6377 25.6609 25.9900 26.1857 26.2570 26.5524 26.6304 26.8247 26.8984 27.0577 27.1352 27.2175 27.3939 27.4007 27.4851 27.5590 27.7012 27.8444 28.0051 28.0903 28.1819 28.2486 28.5154 28.7214 28.7940 28.9863 29.0309 29.1160 29.2651 29.5491 29.7071 29.8311 29.9506 30.0392 30.3213 30.3980 30.5458 30.7304 30.7677 30.9547 31.1577 31.3287 31.4924 31.5876 31.8248 32.1183 32.1795 32.2924 32.4036 32.5419 32.6267 32.8469 32.9192 33.0285 33.2596 33.3509 33.5000 33.7388 33.8136 34.0699 34.2421 34.3505 34.6269 34.7945 34.8094 34.8380 35.0637 35.4410 35.5143 35.7061 35.8254 36.1024 36.4361 36.4832 36.6901 36.8953 37.0311 37.3680 37.3786 37.5657 37.7699 37.8578 38.0866 38.1357 38.3567 38.4794 38.6450 38.7492 38.8939 39.0105 39.2554 39.3819 39.5789 39.7847 39.8472 39.9822 40.1069 40.2835 40.4270 40.4397 40.6301 40.7344 40.9025 41.0836 41.1366 41.3612 41.4216 41.5806 41.7370 41.9059 41.9955 42.0134 42.1694 42.3206 42.3588 42.5013 42.5739 42.8202 42.9787 43.0690 43.1190 43.2079 43.4513 43.4820 43.6581 43.8729 44.1285 44.2438 44.4548 44.5603 44.6879 44.7995 45.0390 45.2201 45.2963 45.4771 45.6287 45.7209 45.8866 45.9913 46.1967 46.3531 46.4422 46.5535 46.8472 47.0154 47.2395 47.2823 47.4991 47.6641 47.8579 48.0430 48.0858 48.2406 48.3721 48.5704 48.8695 48.9938 49.1361 49.3092 49.4698 49.5704 49.6607 49.8145 50.1024 50.3785 50.6789 50.9558 51.0581 51.3717 51.5913 51.8816 52.0242 52.2098 52.3241 52.7682 52.8881 53.0718 53.2102 53.2997 53.5159 53.6212 53.8042 53.9126 54.1709 54.3771 54.6390 54.9255 55.1296 55.3983 55.5491 56.0078 56.2990 56.4529 56.7071 56.9068 57.0871 57.2050 57.4281 57.5979 57.6589 58.0053 58.0611 58.1588 58.2787 58.5138 58.7184 58.8599 59.2317 59.5434 59.7993 59.9352 60.0656 60.3693 60.5942 60.8315 61.0947 61.2801 61.5591 61.7594 61.9417 62.1511 62.3998 62.8800 63.1588 63.3606 63.6389 63.6874 63.8572 64.0833 64.2399 64.5381 64.8565 65.2802 65.3510 65.7726 65.8948 66.4163 66.4939 66.7445 66.8796 67.0182 67.2129 67.4600 67.5736 67.6458 67.8129 68.1293 68.1455 68.4712 68.5526 68.8901 69.0623 69.3632 69.3926 69.7085 69.7770 70.0233 70.4653 70.7136 71.0528 71.3306 71.4531 71.7313 72.1074 72.3412 72.4087 72.5965 72.7744 73.0879 73.3554 73.9847 74.1709 74.3385 74.6424 75.3274 75.3952 75.4513 75.6926 76.1808 76.2529 76.3246 76.4488 76.7932 76.9239 77.1765 77.3160 77.5695 77.7547 77.9349 77.9724 78.2341 78.4038 78.6167 78.7412 78.7768 78.8494 78.8643 78.9951 79.2198 79.3161 79.4141 79.6518 79.6968 79.8900 80.0738 80.2490 80.3198 80.4078 80.5249 80.6467 80.7692 81.0167 81.1334 81.2853 81.3837 81.6429 81.6843 81.9148 81.9708 82.1285 82.3027 82.4587 82.6030 82.9006 83.0596 83.1032 83.1875 83.4714 83.4790 83.6157 83.7352 83.8594 84.0059 84.1286 84.2482 84.3515 84.4895 84.5116 84.5846 84.6453 84.9205 85.1925 85.2883 85.3948 85.5933 85.6316 85.9012 85.9504 86.0786 86.1430 86.3490 86.4779 86.7207 86.8095 86.9219 87.0955 87.1897 87.3206 87.3824 87.5517 87.7212 87.8209 87.9489 88.0024 88.1312 88.1541 88.3498 88.4672 88.5777 88.6319 88.7383 89.1590 89.2898 89.5153 89.6083 89.7053 89.7982 90.3298 90.4534 90.6132 90.7143 90.8324 91.0373 91.6082 91.7206 91.8383 91.9627 92.1528 92.2642 92.3172 92.4091 92.5346 92.6803 92.7318 92.7811 92.8171 92.9648 93.0221 93.0769 93.2555 93.7505 93.8738 94.0133 94.0890 94.2267 94.4595 94.5441 94.6584 94.7503 94.8900 95.0145 95.1270 95.2996 95.5013 95.6108 95.6978 95.8864 96.0645 96.1766 96.3830 96.5858 96.6405 96.9104 97.0265 97.0646 97.2179 97.3737 97.5238 97.6378 97.7278 97.8703 97.8894 98.1928 98.2640 98.4693 98.5461 98.6934 98.7628 98.9074 99.3853 99.5521 99.7549 99.8258 100.0494 100.3107 100.7077 100.7945 101.0378 101.2431 101.3001 101.7678 101.7801 102.1814 102.3557 102.7003 102.7445 102.8693 102.9534 103.0867 103.2842 103.6828 103.8422 103.9612 104.0661 104.1675 104.4799 104.5888 104.8752 104.9108 105.0887 105.3663 105.5277 105.6216 105.8562 106.0271 106.1852 106.5043 106.5684 106.5998 106.6779 106.8080 106.8564 107.0197 107.1794 107.3383 107.5203 107.6705 107.8176 107.8981 108.1127 108.3006 108.4758 108.7784 108.8980 109.4089 109.5711 109.7900 110.0929 110.2968 110.3758 110.6566 110.8938 111.2348 111.3281 111.4613 111.7572 111.9329 112.0459 112.1319 112.2882 112.4541 112.5487 112.8871 112.8893 113.2437 113.6736 113.9542 113.9819 114.0928 114.1804 114.2194 114.4229 114.4634 114.5893 115.0092 115.0425 115.2138 115.2312 115.5884 115.9923 116.0468 116.3424 116.4727 116.7772 117.1817 117.3055 117.4377 117.6255 117.7343 117.8934 118.1064 118.1294 118.1691 118.4129 118.5079 118.6947 118.9951 119.2305 119.2979 119.5316 119.7185 119.8544 120.0200 120.2556 120.4132 120.4811 120.7590 121.2055 121.7381 122.3837 122.5758 122.7887 122.9809 123.3026 123.4978 123.8425 124.4865 124.5222 124.5470 124.9953 125.1336 125.5372 125.6088 125.8766 126.1697 126.4299 126.5154 126.7420 126.7553 126.9092 127.3570 127.6465 128.1590 128.3511 128.6066 128.7912 129.0323 129.2908 129.5077 129.5656 129.7865 129.9270 130.0359 130.5908 130.7217 130.9250 131.6770 131.7406 132.4979 132.5585 132.7999 132.9728 133.2384 133.5475 133.5850 133.7985 134.5732 134.7766 135.0143 135.4291 135.6413 135.6800 135.7992 136.1706 136.7096 137.1166 137.4351 137.4792 137.9402 138.1877 138.4825 138.7375 138.8539 139.1464 139.4137 139.5270 139.9229 140.1973 140.3001 140.5602 140.7442 140.9450 141.2839 141.4052 141.4625 141.5271 141.8113 141.9533 142.0461 142.2814 142.3367 142.3645 142.7257 142.7362 142.8335 142.9596 143.1536 143.3261 143.5236 143.6999 143.8460 143.9598 144.0865 144.1768 144.2983 144.5771 144.7102 144.9100 145.2032 145.6071 146.0365 146.1605 146.3630 146.4222 146.5504 146.6594 146.8846 147.0595 147.1319 147.2749 147.4704 147.4975 147.7679 148.0573 148.2948 148.7289 148.7494 148.9604 149.0468 149.2988 149.4148 149.8876 150.1327 150.2049 150.6381 150.6455 151.1118 151.3723 152.1676 152.4844 152.5597 152.7143 152.9725 153.1682 153.2603 153.5863 153.6316 153.7734 154.0253 154.2429 154.4656 154.7095 154.8676 155.0186 155.1374 155.2657 155.7449 155.9641 156.0918 156.2480 156.7200 157.2228 157.2725 157.6777 158.0383 158.2850 159.4015 160.2895 160.7714 160.9121 161.1871 162.3988 162.4255 163.6774 163.7119 164.0016 164.1041 164.8304 165.2712 165.3875 166.5195 167.2478 167.5020 167.7893 168.1872 168.2769 168.4590 169.8394 170.6167 170.8920 171.1832 172.5198 173.4853 173.7327 174.3281 175.0408 175.5224 176.2199 176.6791 176.6892 177.4260 178.0643 178.4929 178.8328 179.6011 180.0226 181.5206 181.7395 182.5291 183.2474 184.8373 185.0174 185.3868 185.5482 185.6887 186.0134 186.4029 186.9546 187.3524 187.5716 188.2451 188.4659 188.8980 189.0729 190.2573 190.9599 191.2284 191.4444 191.8172 192.3612 192.4684 193.2512 194.9670 195.7795 196.0751 196.5672 198.7203 201.0144 201.0835 201.3225 203.7043 203.9762 205.7036 205.8334 207.0352 213.4410 215.9327 259.6517 263.0775 275.3435 613.5916 616.9513 630.0723 632.1954 635.1618 635.2608 635.6804 636.1356 639.2484 641.4890 642.4107 643.9130 645.4409 646.0139 646.2871 647.6511 658.7648 887.8079 892.5639 894.8675 906.3261 1193.0783 1198.9115 1199.6350 1201.2078 1207.6273 1207.8453 1209.5560 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O O O O O N N N N 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 0.873327 -0.484675 -0.522300 -0.275917 -0.430992 -0.455193 -0.291429 -0.289986 -0.231884 -0.144623 -0.426737 -0.432046 -0.192477 -0.060964 0.010515 -0.098473 -0.177852 -0.143480 -0.149285 0.477239 0.373479 0.372973 0.414717 0.419957 -0.322650 -0.124978 -0.115743 -0.125569 0.147919 0.177487 0.137943 0.207204 0.146386 0.162173 0.160455 0.188848 0.144720 0.118430 0.128635 0.114744 0.131162 0.113041 0.113528 0.111972 0.113592 0.136809 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O O O O O N N N N 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 15.1267 8.4847 8.5223 8.2759 8.4310 8.4552 8.2914 8.2900 7.2319 7.1446 7.4267 7.4320 6.1925 6.0610 5.9895 6.0985 6.1779 6.1435 6.1493 5.5228 5.6265 5.6270 5.5853 5.5800 6.3226 6.1250 6.1157 6.1256 0.8521 0.8225 0.8621 0.7928 0.8536 0.8378 0.8395 0.8112 0.8553 0.8816 0.8714 0.8853 0.8688 0.8870 0.8865 0.8880 0.8864 0.8632 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 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 0.8733 -0.4847 -0.5223 -0.2759 -0.4310 -0.4552 -0.2914 -0.2900 -0.2319 -0.1446 -0.4267 -0.4320 -0.1925 -0.0610 0.0105 -0.0985 -0.1779 -0.1435 -0.1493 0.4772 0.3735 0.3730 0.4147 0.4200 -0.3226 -0.1250 -0.1157 -0.1256 0.1479 0.1775 0.1379 0.2072 0.1464 0.1622 0.1605 0.1888 0.1447 0.1184 0.1286 0.1147 0.1312 0.1130 0.1135 0.1120 0.1136 0.1368 5.7205 1.9938 1.9673 2.1093 2.0681 2.0600 2.1307 2.1398 3.0670 3.1785 2.9671 2.9763 3.8285 3.7328 3.6883 3.9235 3.9942 3.9155 3.9249 4.0962 4.4121 4.2456 4.0246 3.9887 3.9278 3.8649 3.8498 3.8434 1.0196 1.0269 1.0036 1.0738 1.0154 0.9886 0.9899 1.0192 1.0164 0.9935 0.9943 0.9963 0.9936 0.9958 0.9955 0.9977 0.9913 0.9965 5.7205 1.9938 1.9673 2.1093 2.0681 2.0600 2.1307 2.1398 3.0670 3.1785 2.9671 2.9763 3.8285 3.7328 3.6883 3.9235 3.9942 3.9155 3.9249 4.0962 4.4121 4.2456 4.0246 3.9887 3.9278 3.8649 3.8498 3.8434 1.0196 1.0269 1.0036 1.0738 1.0154 0.9886 0.9899 1.0192 1.0164 0.9935 0.9943 0.9963 0.9936 0.9958 0.9955 0.9977 0.9913 0.9965 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.8518 1.8361 0.9886 0.8795 1.2173 0.8749 1.9297 1.9675 1.1984 0.8694 1.2025 0.8716 1.1474 0.8748 1.1461 1.1149 0.9331 1.5076 1.3348 1.4338 1.2995 0.1187 0.9182 0.9742 0.9610 1.3344 1.4077 1.4185 0.9106 1.4146 0.9909 1.4393 0.9681 1.4142 0.9784 0.9794 1.3745 1.3945 0.9776 0.9807 0.9790 0.9802 0.9816 0.9785 0.9781 0.9794 0.9773 0.9829 0 1 0 2 0 8 0 12 3 19 3 25 4 19 5 20 6 22 6 26 7 23 7 27 8 20 8 31 9 20 9 21 9 35 10 21 10 22 11 21 11 23 11 31 12 13 12 28 12 29 13 14 13 15 14 16 14 19 15 17 15 30 16 18 16 32 17 18 17 33 18 34 22 24 23 24 24 36 25 37 25 38 25 39 26 40 26 41 26 42 27 43 27 44 27 45 -0.024073961 -1764.558346250368 -0.03330 -1.66082 -1.69413 0.43322 -0.47436 -0.04113 0.28029 -0.75723 -0.47694 1.76046 4.47474