Orca 4.2.1 RELEASE 1 2 3 4 5 6 11s10p8d2f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p3d2f 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 I 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 H H H H H H H H H H H H H H 1 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 I ECP Def2-ECP 0 I 1 493.14916999999997 AuxInfo=1/0/N:26,25,27,19,17,16,23,18,15,14,20,22,21,24,1,11,13,10,12,9,6,7,3,4,5,8,2/E:(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.2,21.1,22.1,23.1,24.1/rA:41ISO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s2;;;;;s2;s14;s14;s15;s1s16;s17s18;s5s6s15;s7s9s10;s10s11s12;s11s13;s8s12s13;s5;s23;s8;s16;s9;s17;s19;s10;s25;s25;s26;s26;s26;s27;s27;s27;s25;/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 1488 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 222 Dim 1063 ENuc 3103.1422197116 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 5.325e-06 Time for diagonalization 0.361 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.239 sec Total time needed 0.605 sec 53 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 493.14916999999997 AuxInfo=1/0/N:26,25,27,19,17,16,23,18,15,14,20,22,21,24,1,11,13,10,12,9,6,7,3,4,5,8,2/E:(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.2,21.1,22.1,23.1,24.1/rA:41ISO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s2;;;;;s2;s14;s14;s15;s1s16;s17s18;s5s6s15;s7s9s10;s10s11s12;s11s13;s8s12s13;s5;s23;s8;s16;s9;s17;s19;s10;s25;s25;s26;s26;s26;s27;s27;s27;s25;/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" 493.14916999999997 AuxInfo=1/0/N:26,25,27,19,17,16,23,18,15,14,20,22,21,24,1,11,13,10,12,9,6,7,3,4,5,8,2/E:(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.2,21.1,22.1,23.1,24.1/rA:41ISO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s2;;;;;s2;s14;s14;s15;s1s16;s17s18;s5s6s15;s7s9s10;s10s11s12;s11s13;s8s12s13;s5;s23;s8;s16;s9;s17;s19;s10;s25;s25;s26;s26;s26;s27;s27;s27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM I S O N C H 1.9800 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 1540 GEPOL Volume 2631.3096 GEPOL Surface-area 1307.1144 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1963.19242491 3103.14221971 -5066.33464462 -8973.44787225 3907.11322762 -0.04072719 -3736.25926660 1773.06684169 2.10722979 110.999973029782 110.999973029782 221.999946059563 -151.123596108207 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.7839 -525.1392 -525.0669 -523.8671 -523.8576 -523.4777 -523.2464 -394.1271 -393.9860 -393.0230 -392.6894 -392.6306 -284.2833 -283.8169 -283.7816 -283.5676 -282.4582 -281.5073 -281.3966 -281.0939 -281.0389 -281.0333 -280.7290 -280.5390 -280.5145 -279.5142 -224.3914 -189.3234 -168.7580 -168.6829 -168.6643 -135.6224 -135.2475 -135.2338 -55.1893 -55.0858 -55.0789 -54.7616 -54.7614 -34.3806 -34.0515 -33.8296 -32.9518 -31.7167 -31.5225 -31.2193 -29.8403 -28.9254 -28.2686 -27.8399 -27.5760 -25.2875 -24.8730 -24.0833 -23.4245 -23.1535 -22.6747 -22.1240 -21.9693 -21.0152 -20.2810 -20.2138 -19.5632 -19.2938 -18.9813 -18.5266 -18.1827 -17.8635 -17.3028 -17.0497 -16.9125 -16.8060 -16.5566 -16.4222 -16.0887 -16.0120 -15.6206 -15.5606 -15.3972 -15.2670 -15.1641 -15.0305 -14.4125 -14.3456 -14.0955 -14.0116 -13.7658 -13.5583 -13.4128 -13.3714 -13.2684 -12.9377 -12.7054 -12.6436 -12.4472 -12.2220 -11.9457 -11.7943 -11.7420 -11.5541 -11.3500 -11.0975 -10.8927 -10.7327 -10.6259 -10.5638 -10.4454 -10.2077 -9.9225 -9.6677 -9.0107 0.0783 0.7204 0.8518 1.1902 1.2570 2.3920 2.9050 3.2381 3.5173 3.7545 3.9476 4.0673 4.1470 4.2144 4.3795 4.5401 4.5819 4.7694 5.0895 5.1767 5.3069 5.3922 5.5075 5.5674 5.5967 5.6851 5.7509 5.7962 5.9869 6.1068 6.2091 6.2688 6.4672 6.5247 6.7161 6.7630 6.8387 6.9993 7.1999 7.3407 7.3821 7.5157 7.5908 7.7012 7.7722 7.8741 7.9822 8.0643 8.1711 8.3173 8.5063 8.6858 8.7147 8.7480 9.0215 9.0733 9.2433 9.4218 9.5462 9.5578 9.6694 9.7442 9.7686 9.9983 10.1088 10.2166 10.4058 10.5558 10.7063 10.7603 10.9347 10.9639 11.1153 11.2497 11.3630 11.6719 11.7198 11.7453 11.8242 11.9997 12.0823 12.1739 12.3556 12.5070 12.5968 12.6133 12.7478 12.8172 12.8732 12.9900 13.0936 13.2549 13.3611 13.4205 13.5139 13.5975 13.8373 13.8683 13.8876 14.0574 14.2283 14.3506 14.4525 14.5648 14.6908 14.7298 14.7594 14.9242 15.0744 15.1133 15.2649 15.3459 15.4275 15.5717 15.7290 15.8195 15.9702 16.0698 16.1277 16.2204 16.3307 16.4216 16.5859 16.7223 16.8638 16.9785 17.1864 17.4329 17.5633 17.6243 17.8215 17.8757 18.0759 18.2906 18.3806 18.4610 18.6958 18.7553 19.0247 19.0402 19.1172 19.3655 19.4104 19.4899 19.6460 19.6490 19.7426 19.8315 20.0839 20.2611 20.3095 20.4248 20.5755 20.7937 20.9194 21.0416 21.0791 21.2139 21.3541 21.5050 21.6659 21.8594 22.0192 22.0343 22.3990 22.4411 22.5225 22.6805 22.8550 22.9695 23.0318 23.2614 23.3084 23.4031 23.5972 23.9644 24.1107 24.2127 24.3751 24.6571 24.6631 24.8429 24.9890 25.1074 25.3401 25.3819 25.4846 25.6753 25.8823 26.0022 26.1071 26.1987 26.3753 26.5134 26.6393 26.7922 26.8276 26.8863 27.0594 27.1087 27.2915 27.3476 27.5948 27.8371 27.9178 28.0734 28.1574 28.2314 28.3679 28.4510 28.6096 28.8093 28.8595 29.0184 29.2230 29.3322 29.5468 29.7080 29.8457 29.8642 30.1061 30.2561 30.2687 30.4163 30.6072 30.8703 30.9780 31.1059 31.2409 31.4936 31.5867 31.8348 32.0575 32.3550 32.4228 32.5029 32.6103 33.0953 33.1597 33.2570 33.3198 33.6627 33.7758 33.9209 34.2543 34.3983 34.5322 34.8044 35.0001 35.1818 35.3899 35.5074 35.6556 35.8403 36.1556 36.3294 36.3842 36.6067 36.7645 36.8487 37.3247 37.4832 37.5996 37.6616 37.9059 37.9535 38.2021 38.2856 38.4390 38.4779 38.5641 38.8675 38.9351 39.0827 39.1765 39.2962 39.4636 39.6707 39.7868 39.8241 39.8708 40.0925 40.2035 40.4471 40.6342 40.7966 40.9535 41.1003 41.1610 41.2295 41.4537 41.4906 41.6450 41.7857 41.8690 41.9200 41.9993 42.1849 42.3007 42.5425 42.6051 42.7438 42.9299 43.0371 43.2928 43.3940 43.4452 43.6991 43.7506 43.8387 44.0065 44.0804 44.3077 44.4631 44.5278 44.5912 44.8123 45.0397 45.3247 45.5007 45.6780 45.7626 45.8313 45.9191 46.1228 46.2271 46.3307 46.5794 46.8838 46.9532 47.1170 47.4152 47.4825 47.6696 47.8452 47.9855 48.0655 48.2469 48.3809 48.5630 48.7946 48.8514 48.9905 49.3718 49.9272 50.0461 50.0661 50.3558 50.4305 50.4945 50.8890 51.3700 51.6352 51.7844 52.3189 52.6381 52.8378 52.9319 53.1789 53.2917 53.8983 54.2320 54.2593 54.4578 55.0712 55.1427 55.4739 55.6868 55.8971 56.3207 56.4382 56.5517 56.6263 56.8154 56.8328 57.0236 57.2904 57.3414 57.6520 57.8002 58.1012 58.1139 58.8552 58.9315 59.1403 59.4253 59.6904 59.9368 60.1927 60.3385 60.4280 61.0595 61.2677 61.3434 61.4937 61.6197 61.9147 62.0156 62.2133 62.6539 62.7577 62.9056 63.3802 63.4275 63.7640 64.1163 64.3505 64.5980 64.8159 65.2335 65.3504 65.5410 65.6709 66.0590 66.1693 66.5388 66.8424 66.9918 67.0736 67.3535 67.6860 67.7789 68.0065 68.1730 68.5373 68.8659 69.0290 69.2165 69.3705 69.6152 69.9558 70.3879 70.9468 71.0703 71.1533 71.5767 71.6489 72.0133 72.0975 72.3777 72.8085 73.1776 73.3389 73.7430 74.1433 74.2335 74.5123 74.6865 75.0681 75.1648 75.6537 75.7763 76.1522 76.4080 76.4379 76.6898 77.0084 77.1573 77.3140 77.7687 77.9026 78.0612 78.1878 78.3782 78.4563 78.5877 78.6975 78.8068 79.2558 79.2735 79.4190 79.6633 79.8626 80.0744 80.2174 80.4556 80.5993 80.6661 80.8240 81.0423 81.1379 81.2748 81.5102 81.6236 81.8302 81.9571 82.0503 82.1819 82.3416 82.4314 82.5603 82.7149 82.7698 82.9918 83.0374 83.1938 83.3112 83.7010 83.7715 83.8695 83.9085 84.0220 84.1262 84.3341 84.4311 84.5997 84.6689 84.9447 85.1375 85.1689 85.4512 85.5651 85.6974 85.7542 85.8004 85.8876 85.9468 86.1312 86.2077 86.3998 86.4608 86.5087 86.6573 86.9060 87.1221 87.1252 87.3786 87.5453 87.6763 87.9294 88.0509 88.2352 88.2895 88.4881 88.6007 88.7648 88.8982 89.1595 89.2715 89.4573 89.5868 89.7608 89.8366 90.0221 90.2829 90.3901 90.4559 90.6865 90.8277 90.8796 91.1310 91.5150 91.6626 91.7435 91.8498 92.1357 92.3253 92.4596 92.5831 92.6423 92.8960 92.9896 93.2254 93.2613 93.4625 93.6969 93.7092 93.8830 94.0683 94.2319 94.3473 94.5775 94.6575 94.9291 94.9398 95.1230 95.3349 95.4600 95.6757 95.8603 96.1518 96.2893 96.4943 96.5891 96.7843 96.8314 96.9913 97.0886 97.3218 97.4304 97.5554 97.6725 97.9483 97.9846 98.1773 98.2217 98.3319 98.4798 98.6844 98.9249 99.1240 99.2837 99.6241 99.8299 100.1127 100.2269 100.3099 100.5502 100.6393 100.7643 101.4053 101.5043 101.6343 101.7042 101.8948 102.0247 102.3469 102.4271 102.6820 102.9296 103.5451 103.8672 104.0021 104.0966 104.6511 104.8231 105.1217 105.3146 105.5186 105.6870 105.9661 106.0226 106.2651 106.4054 106.7128 106.8095 107.1006 107.2858 107.3252 107.4528 107.7575 107.7872 108.1076 108.3491 108.5640 108.6849 109.0064 109.1577 109.5617 109.5913 109.7802 110.0485 110.1901 110.5398 110.6994 110.8198 110.9583 111.2265 111.4534 111.7086 111.8522 112.1820 112.3069 112.3920 112.7858 112.8102 113.0598 113.1996 113.3470 113.6529 113.9464 114.3236 114.4443 114.6246 114.8734 115.1002 115.6692 115.7116 115.7823 116.1688 116.2164 116.4067 116.6360 116.7714 117.0110 117.4847 117.7176 117.8628 118.0399 118.2549 118.6799 118.9582 119.3479 119.3865 119.5937 119.8216 119.9949 120.3387 120.4281 120.6131 120.7205 121.1472 121.3511 121.6261 121.7285 122.3094 122.7577 122.8339 123.2986 123.6920 123.8960 124.0138 124.1700 124.6349 124.9007 124.9091 125.7471 125.8388 126.1598 126.2039 126.4646 126.5387 126.9392 127.8160 128.2683 128.6087 128.9231 129.0684 129.1520 129.3550 129.6503 129.7685 129.8463 130.2083 130.4758 131.0675 131.3398 131.3687 131.6352 131.8030 132.6194 133.0944 133.2528 133.5908 133.8726 134.0678 134.4902 134.7784 135.2753 135.5501 135.7251 135.9875 136.2764 136.9756 137.1178 137.4787 137.8030 137.9461 138.2933 138.5311 138.8001 138.9875 139.5193 140.1248 140.4371 140.5338 140.9970 141.1312 141.2812 141.4040 141.5301 141.7680 141.8717 141.9729 142.0046 142.1347 142.1599 142.3407 142.4635 142.6589 142.6978 142.8096 142.9862 143.0934 143.1504 143.7117 143.7796 143.8859 143.9578 144.0921 144.3273 144.3579 144.7820 144.8355 144.9430 145.2767 145.8745 146.2665 146.3077 146.5299 146.7737 146.8391 147.0076 147.2794 147.4593 147.4786 147.7686 148.1446 148.2980 148.5680 148.7333 148.8818 149.5531 149.5689 149.7323 149.8578 150.0037 150.4669 150.9331 151.1880 151.4126 151.7808 152.1549 152.2312 152.5150 152.9531 153.2332 153.4404 153.5561 153.6667 154.0716 154.1955 154.2805 154.6151 154.8630 155.0208 155.2525 155.5017 155.7070 155.9941 156.1353 156.4560 156.6021 156.8498 157.2408 157.6128 157.8402 158.1670 158.7214 159.3758 160.0668 160.5954 161.1611 161.5933 162.4170 163.9049 163.9491 164.1160 164.4903 165.5105 166.7948 167.1693 167.3648 168.2925 168.5131 169.2360 170.6174 170.7410 171.0034 171.6119 172.8640 173.0323 174.4867 174.5940 175.1670 175.9453 176.7087 177.1418 177.4043 178.1268 178.8114 179.1095 179.6310 181.3363 181.5276 181.8883 183.0447 184.6139 184.7890 184.8768 185.8565 185.8921 186.4789 186.9680 187.7662 188.1908 188.2647 188.6310 189.8415 190.8793 191.0943 191.1610 191.4584 191.9572 192.5305 194.9414 195.2230 196.0586 197.0679 199.1244 200.9639 201.1975 203.5855 205.3400 205.8248 206.2333 213.8890 216.6022 260.8649 263.7898 276.2824 612.0883 618.3990 625.2929 632.9763 633.8496 634.8750 636.5421 641.2119 641.6431 644.3695 645.1417 645.3442 645.5682 647.8462 652.1887 884.9371 887.3478 892.9018 896.3902 906.6646 945.9768 948.6155 956.0005 1170.2010 1193.8509 1198.2722 1199.1082 1200.9170 1206.8757 1207.5980 3253.9263 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 I 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 H H H H H H H H H H H H H H 0.077949 0.882174 -0.486346 -0.503863 -0.266593 -0.423128 -0.448549 -0.269630 -0.197730 -0.133577 -0.406422 -0.416107 -0.362499 -0.143642 0.070723 -0.005062 -0.182981 -0.050535 -0.125579 0.444461 0.370866 0.392121 0.317976 0.449663 -0.125143 -0.237747 -0.120342 0.135281 0.220224 0.149064 0.152760 0.192984 0.135535 0.117217 0.098322 0.114943 0.102616 0.138859 0.121520 0.097850 0.122370 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 I 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 H H H H H H H H H H H H H H 24.9221 15.1178 8.4863 8.5039 8.2666 8.4231 8.4485 8.2696 7.1977 7.1336 7.4064 7.4161 7.3625 6.1436 5.9293 6.0051 6.1830 6.0505 6.1256 5.5555 5.6291 5.6079 5.6820 5.5503 6.1251 6.2377 6.1203 0.8647 0.7798 0.8509 0.8472 0.8070 0.8645 0.8828 0.9017 0.8851 0.8974 0.8611 0.8785 0.9022 0.8776 25.0000 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 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 0.0779 0.8822 -0.4863 -0.5039 -0.2666 -0.4231 -0.4485 -0.2696 -0.1977 -0.1336 -0.4064 -0.4161 -0.3625 -0.1436 0.0707 -0.0051 -0.1830 -0.0505 -0.1256 0.4445 0.3709 0.3921 0.3180 0.4497 -0.1251 -0.2377 -0.1203 0.1353 0.2202 0.1491 0.1528 0.1930 0.1355 0.1172 0.0983 0.1149 0.1026 0.1389 0.1215 0.0978 0.1224 1.2168 5.8216 2.0160 1.9866 2.1446 2.0725 2.0714 2.1450 3.1000 3.2076 3.0148 2.9525 3.0083 3.8485 3.7013 3.8085 4.0633 4.0510 3.9260 4.1003 4.4106 4.2321 3.9659 4.2337 3.8607 3.9298 3.8518 1.0311 1.0490 1.0074 0.9934 1.0181 0.9940 0.9896 1.0155 0.9995 1.0090 0.9982 0.9927 1.0020 0.9931 1.2168 5.8216 2.0160 1.9866 2.1446 2.0725 2.0714 2.1450 3.1000 3.2076 3.0148 2.9525 3.0083 3.8485 3.7013 3.8085 4.0633 4.0510 3.9260 4.1003 4.4106 4.2321 3.9659 4.2337 3.8607 3.9298 3.8518 1.0311 1.0490 1.0074 0.9934 1.0181 0.9940 0.9896 1.0155 0.9995 1.0090 0.9982 0.9927 1.0020 0.9931 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.1581 1.8801 1.8415 1.0009 0.9222 1.2386 0.8642 1.9214 1.9744 1.2698 0.8728 1.1548 0.8827 1.1262 1.1566 0.9294 1.4827 1.4296 1.3989 1.3475 1.4657 1.4710 1.3259 1.3893 1.4338 0.8814 1.3757 0.9457 1.4478 0.9698 1.4034 0.9713 0.9382 0.9791 0.9786 0.9786 0.9994 0.9592 0.9890 0.9817 0.9840 0.9754 0 17 1 2 1 3 1 8 1 13 4 19 4 24 5 19 6 20 7 23 7 26 8 20 8 28 9 20 9 21 9 31 10 21 10 22 11 21 11 23 12 22 12 23 13 14 13 15 14 16 14 19 15 17 15 27 16 18 16 29 17 18 18 30 22 25 24 32 24 33 24 40 25 34 25 35 25 36 26 37 26 38 26 39 -0.023916395 -1963.216341306203 -390.74571 390.27785 -0.46787 -68.19276 67.25669 -0.93607 -7.05119 9.62650 2.57532 2.77982 7.06573