Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 S F F F O 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 H H H H H H H H H H H H H H 1 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 451.2500095999998 AuxInfo=1/0/N:30,31,29,20,21,28,18,19,26,27,17,22,25,24,23,2,3,4,12,15,16,14,13,8,9,5,6,10,11,7,1/E:(1,2)(9,10)(16,17,18)(20,21)(26,27)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.2,24.1,25.1,26.1,27.1/rA:45SFFFO1O1OO1O1OON2NNN2N2C3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s1;;;;;;;s1;;;;s1s12;s17;s12;s18;s19s20;s7s8s18;s2s3s4s19;s9s13s14;s14s15s16;s10s15;s11s16;s26s27;s7;s10;s11;s20;s21;s14;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s13;/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 1675 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 238 Dim 1168 ENuc 3582.6173380382 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 1.769e-05 Time for diagonalization 0.511 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.292 sec Total time needed 0.807 sec 16 9 9 9 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 451.2500095999998 AuxInfo=1/0/N:30,31,29,20,21,28,18,19,26,27,17,22,25,24,23,2,3,4,12,15,16,14,13,8,9,5,6,10,11,7,1/E:(1,2)(9,10)(16,17,18)(20,21)(26,27)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.2,24.1,25.1,26.1,27.1/rA:45SFFFO1O1OO1O1OON2NNN2N2C3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s1;;;;;;;s1;;;;s1s12;s17;s12;s18;s19s20;s7s8s18;s2s3s4s19;s9s13s14;s14s15s16;s10s15;s11s16;s26s27;s7;s10;s11;s20;s21;s14;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s13;/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" 451.2500095999998 AuxInfo=1/0/N:30,31,29,20,21,28,18,19,26,27,17,22,25,24,23,2,3,4,12,15,16,14,13,8,9,5,6,10,11,7,1/E:(1,2)(9,10)(16,17,18)(20,21)(26,27)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.2,24.1,25.1,26.1,27.1/rA:45SFFFO1O1OO1O1OON2NNN2N2C3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s1;;;;;;;s1;;;;s1s12;s17;s12;s18;s19s20;s7s8s18;s2s3s4s19;s9s13s14;s14s15s16;s10s15;s11s16;s26s27;s7;s10;s11;s20;s21;s14;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S F O N C H 2.4900 1.7300 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! ( 0.5s) GEPOL surface points 1870 GEPOL Volume 2865.3371 GEPOL Surface-area 1410.6468 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.8s -2078.34816326 3582.61733804 -5660.96550129 -9985.20760735 4324.24210605 -0.04574765 -4149.58459605 2071.23643279 2.00343357 119.000030483277 119.000030483277 238.000060966554 -168.055580294158 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.7906 -675.7127 -675.6170 -675.6121 -525.2002 -524.8605 -524.7968 -523.9388 -523.9291 -523.5540 -523.2204 -394.0199 -393.9853 -393.7099 -392.8238 -392.6133 -286.8730 -284.2396 -283.9243 -283.3577 -282.9875 -282.9147 -282.3871 -281.9881 -281.4012 -281.1021 -281.0147 -280.9822 -280.8969 -280.8870 -279.7644 -224.4115 -168.7768 -168.7028 -168.6821 -39.5307 -37.0275 -36.9403 -34.4501 -34.1162 -33.4139 -33.2390 -32.9068 -31.6156 -31.3032 -31.1719 -30.6519 -29.2839 -28.6365 -27.8123 -26.5170 -25.9753 -25.1300 -23.8462 -23.4868 -23.2311 -22.7458 -22.2829 -21.9628 -21.3863 -21.3213 -20.3267 -19.9469 -19.5042 -19.4884 -19.2266 -19.1883 -18.8822 -18.5366 -18.2114 -17.9509 -17.5506 -17.1989 -17.0070 -16.8227 -16.6735 -16.4823 -16.3853 -16.2500 -16.1326 -16.0461 -15.9456 -15.9097 -15.8523 -15.8052 -15.5187 -15.3005 -15.2341 -14.8944 -14.7854 -14.7587 -14.6880 -14.4714 -14.3535 -14.2789 -14.0487 -13.8610 -13.7463 -13.1660 -12.8978 -12.7914 -12.7510 -12.6141 -12.5326 -12.4656 -12.2944 -12.1275 -11.7752 -11.5172 -11.4010 -11.2722 -11.0635 -10.9753 -10.8157 -10.7980 -10.4590 -10.3909 -10.3170 -8.9618 -0.0233 0.0684 1.0352 1.6117 2.2382 2.8525 3.1158 3.5540 3.6954 3.9128 4.0594 4.1597 4.1799 4.3164 4.5138 4.6160 4.6942 4.8082 4.9484 5.0653 5.2245 5.2589 5.4170 5.5321 5.5852 5.6451 5.7575 5.8409 5.9404 6.0232 6.1111 6.2240 6.3267 6.3501 6.6190 6.8510 6.9980 7.2479 7.2844 7.4258 7.5057 7.7028 7.8792 7.9176 8.0350 8.0934 8.1255 8.3164 8.4469 8.5473 8.6272 8.7067 8.8794 8.9480 9.0309 9.1266 9.1839 9.2667 9.3824 9.6087 9.6825 9.7902 9.9465 10.0345 10.0771 10.2938 10.3201 10.4378 10.4893 10.5553 10.6377 10.7484 10.8762 10.8908 11.0216 11.2024 11.4370 11.5349 11.6952 11.7146 11.9604 11.9785 12.0447 12.1631 12.2446 12.3668 12.5216 12.5599 12.7121 12.7482 12.9652 13.0333 13.1491 13.2501 13.3664 13.4442 13.5041 13.5728 13.7110 13.8247 13.9958 14.0065 14.1176 14.1903 14.2029 14.3719 14.5291 14.5971 14.6347 14.7416 14.7567 14.8873 15.0099 15.1518 15.2594 15.3857 15.5374 15.5811 15.7791 15.8039 15.9836 16.0905 16.1788 16.3367 16.4490 16.5361 16.5627 16.6685 16.8614 17.0439 17.0746 17.1284 17.3423 17.6397 17.7524 17.8474 18.0151 18.0573 18.3216 18.4019 18.4559 18.5447 18.8071 18.8979 18.9322 19.1042 19.1687 19.2661 19.3969 19.5262 19.5817 19.6254 19.9042 19.9385 20.1358 20.1593 20.4151 20.5253 20.5804 20.6648 20.7798 20.9844 21.1622 21.2753 21.3530 21.5127 21.5332 21.6184 21.7949 21.9615 22.0909 22.3035 22.3361 22.3566 22.6465 22.8071 22.9210 23.1720 23.2662 23.3950 23.4578 23.5041 23.6024 23.6764 23.8937 24.0913 24.3223 24.4296 24.6176 24.6656 24.8216 24.9257 25.0142 25.2197 25.2538 25.3428 25.4162 25.4931 25.5640 25.9897 26.2301 26.4507 26.5635 26.6553 26.7041 26.9257 26.9564 27.1326 27.1946 27.3072 27.4573 27.5192 27.7915 27.9017 28.0134 28.0904 28.1122 28.2875 28.3804 28.5587 28.7743 28.8207 28.9107 28.9929 29.2617 29.3506 29.4101 29.5097 29.7662 29.8232 29.9245 30.2313 30.3870 30.5062 30.5116 30.5807 30.8724 31.1176 31.2283 31.3440 31.5333 31.8176 32.0258 32.1225 32.4052 32.5018 32.5657 32.6123 32.8642 32.9834 33.2069 33.3309 33.4135 33.6388 33.8355 33.8753 34.1762 34.2882 34.5470 34.5983 34.7378 35.0413 35.0759 35.4842 35.5285 35.7024 35.8754 36.2705 36.5354 36.7969 36.9244 37.1586 37.2723 37.4876 37.7402 37.9380 38.1956 38.2771 38.3657 38.4902 38.5243 38.5961 38.8670 38.9308 39.1660 39.3637 39.6162 39.6794 39.9468 40.0077 40.1177 40.3606 40.4497 40.6500 40.7367 40.8205 41.0544 41.1666 41.3403 41.4904 41.5794 41.8051 41.9079 41.9226 42.0140 42.1238 42.3120 42.5101 42.6267 42.8019 42.9659 42.9979 43.0965 43.2176 43.3585 43.4108 43.5959 44.1371 44.2178 44.3228 44.4159 44.4899 44.7355 44.9820 45.1143 45.3341 45.4419 45.6348 45.7745 45.9324 46.0212 46.1331 46.2596 46.3710 46.5888 46.8468 46.8981 47.1389 47.2525 47.3529 47.4663 47.6246 47.7504 47.9722 48.1136 48.2857 48.3782 48.7719 49.0349 49.2059 49.2262 49.5216 49.7745 49.9577 50.1588 50.3916 50.7560 51.0340 51.1668 51.2187 51.4921 51.5391 51.8570 52.0876 52.3725 52.5248 52.8750 52.9218 53.0726 53.2307 53.3133 53.4012 53.5663 53.6127 53.9060 53.9468 54.2707 54.6229 54.7377 54.9724 55.1654 55.3029 55.3868 55.4588 55.8091 56.1112 56.5494 56.6578 56.9490 57.0060 57.1266 57.2096 57.2677 57.5126 57.6769 58.0889 58.1404 58.3132 58.7473 58.9505 59.0511 59.3426 59.6578 59.7552 59.9517 59.9703 60.1800 60.2448 60.4770 60.6705 61.0251 61.4058 61.5494 61.7339 61.8805 62.1696 62.4328 62.6430 62.8556 63.0704 63.3756 63.5481 63.7657 63.8781 64.3253 64.4333 64.6726 64.9624 65.1716 65.2694 65.4020 65.4860 65.7620 65.9614 66.2739 66.4670 66.6226 66.8617 67.0715 67.4410 67.5928 67.7220 67.7757 67.8125 68.0281 68.3006 68.4359 68.6631 68.8337 68.9960 69.4240 69.5569 69.6992 69.8132 70.0044 70.3036 70.6134 70.6975 70.8617 71.0962 71.5077 71.5698 71.7151 72.1454 72.3243 72.3804 72.4283 72.5920 73.2141 73.6693 73.7902 74.2993 74.3889 74.4391 75.0881 75.3098 75.4083 75.7168 76.1998 76.2511 76.3253 76.6104 76.8190 77.1161 77.3918 77.4636 77.5646 77.9580 78.1177 78.3404 78.3732 78.4562 78.6263 78.6772 78.7276 78.7672 78.8914 79.0700 79.3428 79.4540 79.5559 79.7566 80.0016 80.0895 80.2553 80.3238 80.4367 80.5778 80.9863 81.0480 81.1537 81.1983 81.3370 81.5528 81.6516 81.8548 81.8917 82.0384 82.2986 82.4316 82.5640 82.7410 82.8158 83.0866 83.1455 83.1631 83.4533 83.6480 83.7153 83.8218 83.8566 84.0612 84.1215 84.1837 84.3797 84.4559 84.5093 84.8994 84.9427 84.9889 85.1921 85.3579 85.3915 85.7285 85.8746 86.0779 86.1347 86.1799 86.3963 86.5678 86.7264 86.7906 86.9023 87.0710 87.2012 87.2863 87.3916 87.5946 87.6679 87.7545 87.8588 88.0282 88.0799 88.1921 88.2801 88.3856 88.4048 88.6949 88.8196 88.9796 89.0794 89.1377 89.4388 89.5666 89.7882 89.9260 89.9623 90.2222 90.3773 90.5430 90.7511 90.8303 91.0717 91.3104 91.4024 91.6662 91.7848 92.0894 92.2026 92.2785 92.3498 92.4375 92.5448 92.7042 92.7230 92.8663 92.8798 93.0902 93.1284 93.2597 93.4188 93.6067 93.8230 94.0538 94.1835 94.2523 94.3723 94.5169 94.8094 95.0151 95.0375 95.1259 95.3641 95.5575 95.7275 95.7714 95.9902 96.1204 96.2946 96.3933 96.6934 96.7717 96.8604 97.1265 97.3131 97.3839 97.6167 97.6773 97.7327 97.8875 98.1043 98.1975 98.4017 98.4468 98.5772 98.8664 99.0075 99.4309 99.4733 99.5931 99.7638 100.1334 100.3725 100.7428 101.1109 101.1949 101.3222 101.5304 101.8177 102.2805 102.4368 102.6550 102.7451 102.8299 102.8998 103.1989 103.3593 103.6761 103.8242 104.0286 104.3145 104.3784 104.6140 104.6861 105.0524 105.0906 105.2526 105.5630 105.7207 106.1732 106.3872 106.5205 106.6005 106.7559 106.9490 107.0803 107.2995 107.3262 107.8248 108.0006 108.1964 108.2223 108.3979 108.6676 108.7550 108.8114 109.0691 109.3580 109.5088 109.5579 109.7757 109.9275 110.0334 110.1181 110.4486 110.6820 110.9441 111.2167 111.3440 111.4190 111.6056 111.7445 111.9668 112.0687 112.1602 112.3427 112.4395 112.6390 112.8712 113.0156 113.3720 113.4333 113.8050 113.9196 113.9376 114.0593 114.2438 114.2738 114.5805 114.8420 114.9027 115.0788 115.1170 115.3342 115.8201 116.0757 116.3440 116.4323 116.6376 117.0228 117.4460 117.5776 117.7298 117.8140 118.0105 118.1111 118.1411 118.3528 118.9995 119.1422 119.2404 119.6353 120.0154 120.1480 120.4929 120.5298 121.1700 121.7205 121.9006 122.0964 122.5324 122.6594 122.9144 123.2918 123.6559 123.7820 124.1742 124.4535 124.6005 124.6800 124.7028 125.0228 125.5431 125.7549 125.8341 126.0266 126.4224 126.7139 126.8108 126.9502 127.7438 127.9936 128.1152 128.4014 128.6907 129.3003 129.3823 129.5069 129.6183 129.9178 130.6218 130.7426 130.9847 132.0361 132.1595 132.3539 132.7110 133.1025 133.4473 133.6359 133.7118 134.2593 134.6173 135.1879 135.5800 135.6571 135.6783 136.1004 136.4280 136.7456 136.9975 137.4078 137.7317 138.1522 138.5818 138.7413 138.7930 139.2038 139.4115 139.6136 139.9599 140.1306 140.2405 140.4557 140.7088 140.9994 141.1211 141.2779 141.4551 141.4850 141.5294 141.6628 141.9340 142.0150 142.0415 142.2193 142.3371 142.5218 142.7030 142.7544 142.8910 143.0171 143.2310 143.5659 143.6834 143.7436 143.9795 144.0585 144.1587 144.3177 144.4376 144.6348 144.7940 144.9086 145.7922 146.0526 146.0707 146.1390 146.2471 146.3328 146.4321 146.5525 146.8283 146.9532 147.1003 147.4955 147.6566 147.7746 148.1017 148.1451 148.4366 148.6818 148.7070 148.8407 149.0735 149.2949 149.7621 149.8087 150.2061 150.6376 151.1777 151.6724 151.8609 152.2311 152.5000 152.5113 152.8316 152.9606 153.3896 153.5476 153.7000 153.7406 153.9836 154.2865 154.5505 154.7991 154.8435 155.0151 155.1135 155.7601 155.9212 156.0269 156.1654 156.2698 156.7697 157.3561 158.1014 158.3382 159.3023 159.5910 160.6148 160.9102 161.1207 161.1762 162.4121 162.6520 163.4419 163.5868 163.7451 164.0461 164.1590 164.8195 165.4456 166.5990 167.3359 167.4282 168.2123 168.2735 168.4553 169.1653 170.4965 170.6777 170.9618 172.0863 172.5019 173.2225 173.6363 174.7057 175.0777 176.2267 176.3648 176.6948 176.9573 177.3988 178.0182 178.4289 178.9239 179.1720 180.2144 181.3361 181.8725 183.4271 184.3790 184.7652 184.8322 184.9990 185.6381 185.7263 186.2100 186.6427 187.2175 187.2779 187.4148 188.1200 188.3152 188.4055 188.4914 188.5219 188.6723 188.8037 188.9023 188.9662 189.0058 189.2416 189.4617 189.9615 190.3806 190.9558 191.3246 191.4255 191.6040 192.0606 192.3321 192.4870 193.0052 193.0647 194.2553 194.3777 195.1305 195.6699 195.8543 196.3940 196.5951 198.2547 200.9690 201.0587 201.3070 202.7335 203.1340 203.4889 204.4477 204.9451 205.6999 205.8864 206.9732 207.0294 209.2324 210.0443 213.0547 216.6061 227.5344 228.4147 228.5977 232.4675 232.8405 235.3061 238.8040 240.8970 241.4914 244.1981 245.8093 246.9686 247.5442 249.9586 251.2846 259.2568 265.4831 275.7975 617.3786 621.5927 625.9111 630.1614 631.1100 634.2083 635.2810 637.8004 641.0191 641.5651 643.9529 644.3007 645.4286 646.2617 647.4537 647.6865 887.9126 891.8830 892.4314 895.0807 906.4989 1192.0532 1197.9978 1199.0491 1200.6183 1207.0122 1207.8551 1209.5572 1557.1622 1558.9598 1561.5011 -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 S F F F O 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 H H H H H H H H H H H H H H 0.871447 -0.169603 -0.166149 -0.172441 -0.493558 -0.474912 -0.260326 -0.404345 -0.446971 -0.290827 -0.288027 -0.308702 -0.195810 -0.133841 -0.423891 -0.428290 0.073889 0.047453 0.100385 -0.099916 -0.090451 0.414189 0.513700 0.345813 0.367423 0.414284 0.419829 -0.319063 -0.124180 -0.115771 -0.126303 0.161704 0.157800 0.192385 0.145491 0.121385 0.123168 0.132935 0.113244 0.113812 0.131716 0.138568 0.111034 0.115639 0.206085 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 S F F F O 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 H H H H H H H H H H H H H H 15.1286 9.1696 9.1661 9.1724 8.4936 8.4749 8.2603 8.4043 8.4470 8.2908 8.2880 7.3087 7.1958 7.1338 7.4239 7.4283 5.9261 5.9525 5.8996 6.0999 6.0905 5.5858 5.4863 5.6542 5.6326 5.5857 5.5802 6.3191 6.1242 6.1158 6.1263 0.8383 0.8422 0.8076 0.8545 0.8786 0.8768 0.8671 0.8868 0.8862 0.8683 0.8614 0.8890 0.8844 0.7939 16.0000 9.0000 9.0000 9.0000 8.0000 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 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 0.8714 -0.1696 -0.1661 -0.1724 -0.4936 -0.4749 -0.2603 -0.4043 -0.4470 -0.2908 -0.2880 -0.3087 -0.1958 -0.1338 -0.4239 -0.4283 0.0739 0.0475 0.1004 -0.0999 -0.0905 0.4142 0.5137 0.3458 0.3674 0.4143 0.4198 -0.3191 -0.1242 -0.1158 -0.1263 0.1617 0.1578 0.1924 0.1455 0.1214 0.1232 0.1329 0.1132 0.1138 0.1317 0.1386 0.1110 0.1156 0.2061 5.7841 1.1343 1.1361 1.1349 1.9938 2.0142 2.1513 2.0987 2.0647 2.1326 2.1429 3.0791 3.0848 3.1890 2.9687 2.9778 3.9630 3.7178 3.9055 4.0318 3.9515 4.1908 4.4803 4.4283 4.2467 4.0265 3.9934 3.9285 3.8499 3.8488 3.8433 1.0007 1.0019 1.0166 1.0161 0.9945 0.9920 0.9937 0.9959 0.9955 0.9933 0.9957 0.9959 0.9916 1.0785 5.7841 1.1343 1.1361 1.1349 1.9938 2.0142 2.1513 2.0987 2.0647 2.1326 2.1429 3.0791 3.0848 3.1890 2.9687 2.9778 3.9630 3.7178 3.9055 4.0318 3.9515 4.1908 4.4803 4.4283 4.2467 4.0265 3.9934 3.9285 3.8499 3.8488 3.8433 1.0007 1.0019 1.0166 1.0161 0.9945 0.9920 0.9937 0.9959 0.9955 0.9933 0.9957 0.9959 0.9916 1.0785 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.8387 1.8518 1.0329 0.8839 1.1395 1.1463 1.1346 1.2474 0.8632 1.9544 1.9732 1.2001 0.8689 1.2056 0.8713 1.4880 1.4263 1.1302 0.8799 1.1637 1.1107 0.9318 1.5113 1.3311 1.4338 1.2961 0.1204 1.3393 1.3924 0.9014 1.3916 1.0037 1.4390 0.9687 0.9618 1.3759 1.3956 0.9759 0.9773 0.9793 0.9781 0.9786 0.9780 0.9813 0.9821 0.9782 0.9777 0 4 0 5 0 12 0 16 1 22 2 22 3 22 6 21 6 28 7 21 8 23 9 25 9 29 10 26 10 30 11 16 11 18 12 23 12 44 13 23 13 24 13 33 14 24 14 25 15 24 15 26 15 44 16 17 17 19 17 21 18 20 18 22 19 20 19 31 20 32 25 27 26 27 27 34 28 35 28 36 28 37 29 38 29 39 29 40 30 41 30 42 30 43 -0.024259177 -2078.372422434035 1.80084 -0.89353 0.90731 18.84764 -20.45398 -1.60634 6.36885 -4.70050 1.66835 2.48736 6.32236