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 3577.8318928150 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 1.768e-05 Time for diagonalization 0.557 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.309 sec Total time needed 0.872 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 1840 GEPOL Volume 2865.7397 GEPOL Surface-area 1416.9012 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.8s -2078.34833702 3577.83189282 -5656.18022984 -9975.64043710 4319.46020726 -0.04590524 -4149.57548651 2071.22714948 2.00343815 119.000053712089 119.000053712089 238.000107424178 -168.054023269823 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 -2426.7922 -675.7134 -675.6099 -675.6095 -525.2025 -524.8587 -524.7944 -523.9392 -523.9263 -523.5546 -523.2108 -394.0139 -393.9851 -393.6998 -392.8190 -392.6106 -286.8707 -284.2331 -283.9250 -283.3545 -282.9839 -282.9124 -282.3829 -281.9815 -281.3950 -281.0972 -281.0218 -280.9819 -280.8915 -280.8867 -279.7616 -224.4121 -168.7776 -168.7033 -168.6830 -39.5228 -37.0243 -36.9330 -34.4456 -34.1148 -33.4112 -33.2361 -32.9011 -31.6144 -31.2985 -31.1656 -30.6464 -29.2774 -28.6315 -27.8079 -26.5110 -25.9707 -25.1262 -23.8443 -23.4849 -23.2308 -22.7468 -22.2802 -21.9581 -21.3820 -21.3170 -20.3227 -19.9431 -19.4977 -19.4833 -19.2244 -19.1867 -18.8811 -18.5338 -18.2097 -17.9490 -17.5450 -17.1947 -17.0065 -16.8122 -16.6732 -16.4845 -16.3792 -16.2431 -16.1296 -16.0442 -15.9437 -15.9080 -15.8505 -15.8027 -15.5125 -15.2973 -15.2308 -14.8921 -14.7782 -14.7571 -14.6861 -14.4737 -14.3495 -14.2749 -14.0468 -13.8605 -13.7469 -13.1673 -12.8948 -12.7891 -12.7504 -12.6120 -12.5274 -12.4631 -12.2934 -12.1192 -11.7695 -11.5139 -11.3975 -11.2687 -11.0568 -10.9714 -10.8080 -10.7938 -10.4560 -10.3868 -10.3135 -8.9580 -0.0193 0.0627 1.0397 1.6150 2.2554 2.8580 3.1171 3.5545 3.6859 3.9139 4.0554 4.1579 4.1808 4.3175 4.5093 4.6163 4.6925 4.8089 4.9585 5.0679 5.2334 5.2528 5.4184 5.5287 5.5834 5.6398 5.7637 5.8405 5.9368 6.0164 6.1147 6.2305 6.3179 6.3497 6.6249 6.8436 7.0016 7.2571 7.2811 7.4252 7.5064 7.6998 7.8809 7.9277 8.0470 8.0869 8.1257 8.3124 8.4479 8.5578 8.6320 8.7084 8.8822 8.9411 9.0272 9.1174 9.1834 9.2649 9.3779 9.6103 9.6900 9.8068 9.9325 10.0303 10.0759 10.2853 10.3219 10.4210 10.4907 10.5494 10.6304 10.7506 10.8790 10.9106 11.0218 11.2034 11.4510 11.5388 11.7134 11.7383 11.9592 11.9916 12.0488 12.1782 12.2489 12.3595 12.5374 12.5601 12.7017 12.7478 12.9549 13.0315 13.1405 13.2417 13.3573 13.4533 13.4934 13.5816 13.7005 13.8388 13.9989 14.0064 14.1149 14.1608 14.1969 14.3592 14.5309 14.5898 14.6247 14.7463 14.7600 14.8822 15.0064 15.1451 15.2457 15.3661 15.5177 15.5458 15.7820 15.7954 15.9653 16.0820 16.1604 16.3302 16.4557 16.5390 16.5630 16.6712 16.8519 17.0420 17.0684 17.1146 17.3369 17.6379 17.7507 17.8614 18.0243 18.0575 18.3396 18.3830 18.4683 18.5507 18.7603 18.9061 18.9306 19.1074 19.1670 19.2626 19.4060 19.5221 19.5932 19.6144 19.8752 19.9440 20.1400 20.1904 20.4270 20.5300 20.5820 20.6642 20.7638 20.9765 21.1501 21.2527 21.3670 21.5107 21.5436 21.6192 21.7870 21.9563 22.0949 22.2565 22.3441 22.3695 22.6064 22.7953 22.8983 23.1403 23.2585 23.3870 23.4517 23.5220 23.6048 23.6872 23.9206 24.0602 24.2915 24.4323 24.6028 24.6611 24.8309 24.9071 25.0046 25.1784 25.2632 25.3300 25.3978 25.5250 25.5921 25.9637 26.2568 26.4663 26.5400 26.6103 26.7021 26.9099 26.9625 27.1213 27.1588 27.2641 27.4476 27.4858 27.8260 27.8953 28.0151 28.0700 28.1385 28.2790 28.3595 28.5507 28.7912 28.8376 28.9088 29.0190 29.2608 29.3577 29.4016 29.5057 29.7110 29.8274 29.9260 30.2239 30.3897 30.4935 30.5204 30.5846 30.8986 31.0960 31.2365 31.3346 31.5230 31.8267 32.0331 32.1219 32.3765 32.5106 32.5451 32.6005 32.8614 32.9556 33.1826 33.3416 33.4588 33.6581 33.7756 33.8729 34.2797 34.3054 34.5641 34.5997 34.7472 35.0271 35.0701 35.4577 35.5258 35.7150 35.8931 36.2771 36.5546 36.7769 36.9328 37.1639 37.2697 37.4709 37.7384 37.9276 38.1969 38.2500 38.3522 38.4796 38.5205 38.5899 38.8514 38.9040 39.1375 39.3506 39.6078 39.6755 39.9227 39.9944 40.1318 40.3681 40.4685 40.6411 40.7368 40.8319 41.0302 41.1785 41.3413 41.4676 41.6176 41.7986 41.8917 41.9172 42.0075 42.1206 42.3184 42.5141 42.6110 42.8192 42.9542 42.9776 43.0892 43.2030 43.3620 43.4206 43.6078 44.1206 44.1727 44.3167 44.4024 44.4908 44.7496 44.9766 45.1145 45.3384 45.4337 45.6298 45.7706 45.9007 46.0081 46.1216 46.2419 46.3436 46.5696 46.8615 46.9112 47.1443 47.2251 47.3701 47.4982 47.6233 47.7431 47.9633 48.1042 48.2547 48.3266 48.7671 49.0228 49.1872 49.2286 49.5140 49.7465 49.9341 50.1402 50.4216 50.7430 51.0427 51.1732 51.2124 51.4565 51.5363 51.8328 52.1179 52.4082 52.4729 52.8530 52.9637 53.1043 53.2481 53.3210 53.4428 53.5870 53.6080 53.8172 53.9926 54.0993 54.5450 54.7408 54.9727 55.1633 55.2674 55.3381 55.4711 55.8444 56.1360 56.5514 56.6574 56.9588 57.0464 57.1255 57.2166 57.2749 57.5292 57.6751 58.0888 58.1573 58.3577 58.7678 58.9298 59.0506 59.3432 59.6842 59.7754 59.9622 60.0007 60.1836 60.2153 60.4447 60.6615 61.0210 61.4310 61.5452 61.7358 61.8907 62.1756 62.4354 62.6264 62.8259 63.0683 63.3363 63.5349 63.7435 63.8715 64.3356 64.4242 64.6777 64.9994 65.1615 65.2702 65.4097 65.4770 65.7719 65.9596 66.3045 66.4806 66.5783 66.8118 67.0655 67.4607 67.6006 67.7232 67.7718 67.8189 68.0114 68.2940 68.5087 68.6681 68.8268 69.0001 69.4742 69.5395 69.7009 69.8250 70.0500 70.2663 70.6115 70.6592 70.8130 71.0737 71.4895 71.5576 71.7308 72.1701 72.3232 72.3763 72.4111 72.5933 73.2521 73.6869 73.7962 74.3058 74.3506 74.4126 75.0581 75.3854 75.4190 75.7147 76.2004 76.2501 76.3285 76.6203 76.8043 77.1132 77.3397 77.4554 77.5709 77.9544 78.0965 78.2987 78.4072 78.4860 78.6063 78.6750 78.7468 78.7613 78.8978 79.0552 79.3544 79.4438 79.5412 79.7756 79.9853 80.0510 80.2456 80.3103 80.4348 80.5668 80.9786 81.0358 81.1726 81.2016 81.3225 81.5454 81.6416 81.8524 81.9202 82.0273 82.3077 82.4233 82.5559 82.7443 82.8173 83.0608 83.1492 83.1781 83.4742 83.6430 83.7091 83.8336 83.8932 84.0480 84.1047 84.2103 84.3493 84.4311 84.4860 84.8519 84.9234 84.9986 85.1687 85.3661 85.4226 85.7150 85.8356 86.0764 86.1282 86.1769 86.4025 86.5610 86.7085 86.7735 86.8944 87.0811 87.1604 87.2791 87.4162 87.5991 87.6634 87.7391 87.8633 87.9893 88.0667 88.1910 88.2438 88.3113 88.4097 88.6903 88.8191 88.9984 89.0635 89.1313 89.4368 89.6250 89.7688 89.9108 89.9386 90.1896 90.3566 90.5333 90.7287 90.8540 90.9954 91.3041 91.4493 91.6585 91.7943 92.0872 92.2000 92.2813 92.3530 92.4424 92.5528 92.6902 92.7260 92.8542 92.9129 93.0470 93.1109 93.2006 93.3852 93.6104 93.8211 94.0121 94.1745 94.2455 94.4076 94.5023 94.8171 95.0113 95.0915 95.1428 95.2971 95.6129 95.7171 95.7656 95.9465 96.1292 96.2828 96.3801 96.6844 96.7685 96.8524 97.1312 97.2722 97.3649 97.6044 97.6728 97.6966 97.8761 98.1037 98.2058 98.4185 98.4474 98.6085 98.8507 99.0328 99.4368 99.4723 99.5800 99.7113 100.1361 100.3479 100.6780 101.0923 101.1945 101.3190 101.5238 101.7986 102.2998 102.3975 102.6290 102.7292 102.8568 102.9238 103.2067 103.3667 103.6556 103.7366 103.9930 104.3337 104.3717 104.5442 104.6937 105.0510 105.0829 105.3179 105.5718 105.7549 106.2039 106.4035 106.5226 106.5979 106.7899 106.9670 107.0777 107.2732 107.3122 107.8079 107.8930 108.1621 108.2450 108.3958 108.6667 108.7546 108.8095 109.0509 109.3786 109.4424 109.5591 109.7407 109.9407 110.0472 110.1580 110.3983 110.7268 110.9418 111.2113 111.4056 111.4670 111.6024 111.7118 111.9587 112.0589 112.1865 112.3566 112.4263 112.6668 112.8991 113.0139 113.4005 113.4148 113.8217 113.8903 113.9275 114.0752 114.2594 114.2699 114.5908 114.8461 114.9113 115.0927 115.1218 115.3333 115.8112 116.0751 116.3350 116.4210 116.6269 117.0578 117.4548 117.5631 117.7371 117.8245 118.0154 118.1068 118.1361 118.3485 118.9724 119.1340 119.2377 119.6195 120.0160 120.1418 120.4577 120.6049 121.1645 121.6586 121.8670 122.1465 122.5278 122.6716 122.9146 123.2950 123.6860 123.8017 124.1676 124.4656 124.6000 124.6829 124.7191 125.0168 125.5465 125.7688 125.8688 126.0059 126.3862 126.6887 126.8136 126.9456 127.7380 128.0210 128.1264 128.4272 128.6920 129.2849 129.4409 129.5042 129.6040 129.9543 130.5621 130.7437 130.9777 132.0852 132.1909 132.3793 132.7037 133.0483 133.4050 133.6232 133.7127 134.1850 134.5935 135.1584 135.5562 135.6186 135.6876 136.0998 136.4669 136.7497 136.9886 137.4093 137.7061 138.1175 138.5598 138.7331 138.8009 139.1884 139.4297 139.6094 139.9611 140.1408 140.2562 140.4379 140.7080 141.0227 141.1136 141.2762 141.4359 141.4904 141.5132 141.6455 141.9262 142.0114 142.0386 142.2114 142.3292 142.5188 142.6857 142.7417 142.8910 143.0307 143.2302 143.5601 143.6693 143.7381 143.9673 144.0508 144.1396 144.3112 144.4521 144.6467 144.7832 144.9124 145.8015 146.0477 146.0810 146.1480 146.2405 146.3401 146.4313 146.5490 146.8377 146.9475 147.0796 147.4955 147.6597 147.7579 147.9613 148.1351 148.4059 148.6235 148.6925 148.8288 149.0830 149.3126 149.7484 149.8107 150.2064 150.6253 151.2072 151.7084 151.8723 152.2373 152.4879 152.5235 152.8452 152.9583 153.3699 153.5391 153.6748 153.7182 153.9594 154.2899 154.5471 154.7789 154.8188 155.0105 155.1139 155.7606 155.9324 156.0254 156.1591 156.2733 156.7705 157.3612 158.0640 158.3336 159.3650 159.6176 160.5801 160.9042 161.0930 161.1809 162.4130 162.6297 163.4579 163.5788 163.7314 164.0299 164.1470 164.8133 165.4672 166.5976 167.3291 167.3909 168.2354 168.2683 168.4545 169.1917 170.4796 170.6922 170.9348 172.1036 172.4754 173.2192 173.6610 174.7076 175.0632 176.2413 176.3656 176.6983 176.9693 177.4326 177.9939 178.4275 178.9324 179.1449 180.2191 181.3158 181.8630 183.4488 184.3839 184.7764 184.8296 184.9958 185.6334 185.7157 186.1918 186.6625 187.2147 187.2889 187.4336 188.1162 188.3055 188.3823 188.4739 188.5168 188.6840 188.8076 188.9060 188.9686 189.0163 189.2503 189.4641 189.9404 190.4066 190.9504 191.2988 191.4233 191.5878 192.0583 192.2923 192.4642 193.0302 193.0882 194.2584 194.3449 195.1410 195.6735 195.8689 196.3939 196.5920 198.2354 200.9975 201.0629 201.3251 202.7215 203.1123 203.4955 204.4546 204.9645 205.7006 205.8801 206.9170 207.0308 209.1669 210.0467 213.0796 216.6015 227.5161 228.3706 228.6146 232.4264 232.8409 235.3067 238.7668 240.8569 241.5266 244.2395 245.8277 246.9575 247.4373 249.9059 251.3104 259.3291 265.5676 275.7815 617.4162 621.6152 625.8544 630.1534 631.1115 634.2419 635.2783 637.7846 640.9856 641.5710 643.9429 644.2506 645.4224 646.2899 647.4330 647.8073 887.8941 891.9065 892.5316 895.0800 906.5245 1192.0293 1197.9798 1199.1146 1200.5541 1206.9073 1207.8598 1209.5593 1556.9343 1559.0142 1561.7507 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 0.870016 -0.169531 -0.167310 -0.172493 -0.494491 -0.474868 -0.261262 -0.404939 -0.447570 -0.291040 -0.288125 -0.307510 -0.194583 -0.135056 -0.424379 -0.429211 0.073752 0.048751 0.099765 -0.100481 -0.090404 0.415119 0.515118 0.348046 0.368276 0.414101 0.419486 -0.318992 -0.123757 -0.115863 -0.126502 0.161564 0.157977 0.192215 0.145658 0.132917 0.121586 0.123000 0.131733 0.113130 0.113872 0.138537 0.111287 0.115391 0.207070 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 15.1300 9.1695 9.1673 9.1725 8.4945 8.4749 8.2613 8.4049 8.4476 8.2910 8.2881 7.3075 7.1946 7.1351 7.4244 7.4292 5.9262 5.9512 5.9002 6.1005 6.0904 5.5849 5.4849 5.6520 5.6317 5.5859 5.5805 6.3190 6.1238 6.1159 6.1265 0.8384 0.8420 0.8078 0.8543 0.8671 0.8784 0.8770 0.8683 0.8869 0.8861 0.8615 0.8887 0.8846 0.7929 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 0.8700 -0.1695 -0.1673 -0.1725 -0.4945 -0.4749 -0.2613 -0.4049 -0.4476 -0.2910 -0.2881 -0.3075 -0.1946 -0.1351 -0.4244 -0.4292 0.0738 0.0488 0.0998 -0.1005 -0.0904 0.4151 0.5151 0.3480 0.3683 0.4141 0.4195 -0.3190 -0.1238 -0.1159 -0.1265 0.1616 0.1580 0.1922 0.1457 0.1329 0.1216 0.1230 0.1317 0.1131 0.1139 0.1385 0.1113 0.1154 0.2071 5.7834 1.1355 1.1347 1.1350 1.9921 2.0143 2.1512 2.0981 2.0646 2.1324 2.1426 3.0814 3.0867 3.1884 2.9688 2.9770 3.9627 3.7118 3.9069 4.0325 3.9483 4.1871 4.4791 4.4282 4.2466 4.0268 3.9938 3.9286 3.8497 3.8490 3.8436 1.0009 1.0017 1.0168 1.0160 0.9936 0.9943 0.9921 0.9933 0.9959 0.9955 0.9957 0.9956 0.9917 1.0768 5.7834 1.1355 1.1347 1.1350 1.9921 2.0143 2.1512 2.0981 2.0646 2.1324 2.1426 3.0814 3.0867 3.1884 2.9688 2.9770 3.9627 3.7118 3.9069 4.0325 3.9483 4.1871 4.4791 4.4282 4.2466 4.0268 3.9938 3.9286 3.8497 3.8490 3.8436 1.0009 1.0017 1.0168 1.0160 0.9936 0.9943 0.9921 0.9933 0.9959 0.9955 0.9957 0.9956 0.9917 1.0768 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.8374 1.8522 1.0329 0.8848 1.1408 1.1450 1.1346 1.2477 0.8632 1.9531 1.9733 1.1998 0.8690 1.2052 0.8714 1.4892 1.4278 1.1312 0.8794 1.1626 1.1112 0.9317 1.5109 1.3318 1.4335 1.2965 0.1195 1.3356 1.3928 0.9011 1.3911 1.0040 1.4387 0.9681 0.9613 1.3759 1.3962 0.9755 0.9781 0.9774 0.9791 0.9813 0.9785 0.9781 0.9821 0.9782 0.9778 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 -0.024157480 -2078.372494504191 1.91048 -1.04597 0.86451 19.08170 -20.68942 -1.60772 6.45181 -4.79750 1.65431 2.46351 6.26175