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 3091.4411890868 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 5.272e-06 Time for diagonalization 0.353 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.260 sec Total time needed 0.617 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 "WATER" 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 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM I S O N C H 1.9800 2.4900 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.4s) GEPOL surface points 1626 GEPOL Volume 2586.8939 GEPOL Surface-area 1305.6296 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -1963.19112633 3091.44118909 -5054.63231542 -8950.66321512 3896.03089970 -0.05022135 -3736.25995911 1773.06883277 2.10722781 110.999897922707 110.999897922707 221.999795845414 -151.124727072137 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 -2426.8566 -525.1350 -525.0057 -523.9466 -523.9416 -523.5004 -523.3218 -394.1352 -393.9789 -392.8633 -392.8329 -392.6744 -284.3286 -283.8310 -283.7142 -283.5627 -282.5169 -281.4927 -281.4216 -281.1043 -280.9627 -280.9216 -280.7364 -280.5179 -280.4966 -279.5338 -224.4662 -189.3028 -168.8301 -168.7571 -168.7418 -135.6027 -135.2266 -135.2126 -55.1691 -55.0656 -55.0586 -54.7403 -54.7400 -34.4467 -34.0449 -33.7526 -32.9985 -31.7246 -31.5229 -31.2908 -29.8440 -29.0190 -28.1713 -27.8363 -27.6348 -25.2855 -24.8716 -24.0524 -23.3927 -23.1598 -22.7915 -22.1082 -21.9094 -20.8553 -20.2729 -20.2489 -19.5270 -19.1741 -18.9312 -18.7893 -18.1758 -17.7768 -17.1462 -17.0520 -16.9343 -16.8957 -16.6195 -16.4152 -16.1173 -15.9896 -15.6648 -15.5914 -15.5180 -15.2284 -15.1697 -15.0053 -14.4261 -14.3052 -14.0788 -13.9810 -13.7536 -13.5257 -13.4233 -13.3711 -13.2062 -12.9884 -12.6805 -12.5778 -12.5521 -12.2542 -12.0345 -11.8765 -11.8097 -11.5534 -11.3520 -11.1731 -10.8948 -10.6676 -10.6341 -10.5553 -10.4450 -10.1998 -10.0193 -9.6470 -8.9980 0.0774 0.7731 0.8551 1.0913 1.2905 2.3502 2.8331 3.1751 3.6048 3.7423 3.8862 4.1057 4.2100 4.3092 4.4236 4.5370 4.6860 4.7374 5.0499 5.1536 5.2948 5.4056 5.4540 5.5331 5.5844 5.6887 5.7382 5.8262 5.9752 6.0128 6.1613 6.2075 6.4686 6.5764 6.6488 6.8889 6.9712 7.0763 7.1720 7.3827 7.5091 7.5941 7.6613 7.7193 7.8251 7.9238 8.0654 8.0810 8.1445 8.3621 8.5998 8.6728 8.7796 8.8924 8.9892 9.0966 9.2128 9.3025 9.4695 9.5002 9.5749 9.7028 9.9116 9.9344 10.1406 10.2811 10.4088 10.5314 10.6367 10.6948 10.8127 10.8567 11.1170 11.1727 11.2667 11.3281 11.4662 11.6877 11.8076 11.8665 11.9437 12.1070 12.1994 12.4716 12.5850 12.6828 12.7333 12.8498 12.8823 13.0861 13.2098 13.2576 13.4215 13.5805 13.7047 13.7784 13.8260 13.8994 13.9897 14.0949 14.1884 14.2449 14.4591 14.4993 14.5558 14.6177 14.7639 14.8292 14.9437 15.0941 15.2421 15.2925 15.3774 15.4251 15.6085 15.7303 15.9080 15.9755 16.1300 16.1658 16.2458 16.3782 16.6400 16.7468 16.8533 16.9269 17.2861 17.4116 17.5083 17.5509 17.7251 18.0153 18.1453 18.2479 18.3161 18.4764 18.5795 18.7475 18.8214 19.0616 19.1335 19.2720 19.3389 19.5365 19.5947 19.6947 19.7987 19.9356 20.1766 20.2992 20.3742 20.5205 20.5385 20.8458 20.9486 21.1034 21.3155 21.4126 21.5247 21.7060 21.8160 21.9701 22.0601 22.1332 22.2123 22.4023 22.4547 22.5477 22.6901 23.0034 23.0604 23.2058 23.2412 23.4841 23.5609 23.6405 23.8986 24.0914 24.2484 24.3673 24.4688 24.7759 24.8681 24.9616 25.1152 25.2424 25.4208 25.5690 25.6667 25.8790 25.9448 26.1345 26.4035 26.5148 26.5996 26.6792 26.8861 26.9910 27.0916 27.2547 27.3511 27.4658 27.5833 27.6398 27.7187 27.8996 28.1387 28.1903 28.3223 28.4053 28.4999 28.6688 28.8794 28.9730 29.1057 29.2656 29.4389 29.4934 29.7509 29.8945 29.9633 30.1722 30.3362 30.3560 30.5214 30.9238 31.0087 31.1449 31.1885 31.4156 31.5320 31.6851 32.0987 32.1268 32.3330 32.4143 32.6625 32.8012 33.1019 33.1987 33.3753 33.6125 33.9254 34.0250 34.0655 34.3777 34.4939 34.7400 34.9903 35.0555 35.3252 35.5624 35.7519 35.8980 36.0560 36.2771 36.4439 36.5195 36.6719 37.0246 37.3356 37.4555 37.5030 37.8655 38.0018 38.0401 38.1958 38.3355 38.4047 38.6426 38.7168 38.7924 38.9192 39.0764 39.1823 39.3131 39.4247 39.5314 39.7523 39.8218 40.0640 40.1166 40.2221 40.3017 40.5523 40.7270 40.8192 40.8872 40.9691 41.2348 41.4685 41.5942 41.6561 41.8047 41.9077 41.9995 42.1346 42.1759 42.2449 42.4021 42.6034 42.8337 42.9239 43.0075 43.3040 43.4654 43.5825 43.5998 43.6688 43.7331 44.0730 44.2188 44.2744 44.4777 44.5379 44.5893 44.9810 45.1515 45.3494 45.4530 45.5914 45.6845 45.8369 45.9104 46.0156 46.1261 46.3531 46.6690 46.8498 47.0478 47.2382 47.3719 47.6226 47.8439 47.9184 48.1306 48.1793 48.3443 48.5453 48.7792 48.9820 49.1125 49.2035 49.4856 49.8549 49.9823 50.1253 50.3380 50.5954 50.8025 51.1678 51.3170 51.7064 51.9185 51.9739 52.4637 52.6740 52.9189 53.0595 53.1947 53.4327 54.0646 54.1413 54.3514 55.0112 55.2520 55.3773 55.6509 55.9692 56.1628 56.3077 56.4481 56.6650 56.8000 56.9553 57.0505 57.1009 57.3758 57.5516 57.7714 58.1194 58.2551 58.5799 58.8927 58.9615 59.3646 59.5393 59.7449 60.0366 60.1803 60.3896 60.4743 60.7081 61.0112 61.3383 61.5267 61.9042 62.0578 62.1526 62.4474 62.7191 62.8692 63.4645 63.8520 64.1000 64.2750 64.4224 64.6483 64.8793 65.0523 65.3058 65.5882 65.6565 65.9255 66.1384 66.3354 66.6837 66.9608 67.1230 67.2970 67.3656 67.8931 67.9564 68.2588 68.4195 68.5953 68.7791 69.0295 69.3169 69.4946 69.8510 70.0259 70.7195 70.8128 71.1638 71.3387 71.7121 71.7649 72.0747 72.4036 72.6516 73.0323 73.4361 73.6474 73.8655 74.4108 74.4960 74.6119 74.9824 75.2633 75.7349 75.8397 76.0453 76.2122 76.5209 76.5611 76.9313 77.0693 77.2954 77.3669 77.6997 77.8874 78.1391 78.3611 78.5710 78.6283 78.7183 78.7668 79.0307 79.3036 79.3884 79.5850 79.6987 79.9150 80.1390 80.3964 80.4349 80.5972 80.7996 80.9199 81.0694 81.1221 81.3359 81.6249 81.8246 81.8750 81.9510 82.0057 82.2264 82.3684 82.5291 82.6867 82.7351 82.9026 82.9870 83.1351 83.3336 83.5705 83.7007 83.9650 84.1269 84.1691 84.2170 84.4501 84.5168 84.5817 84.9066 84.9277 85.1469 85.1938 85.3820 85.6156 85.6480 85.6990 85.7238 85.8603 85.9419 86.1343 86.2407 86.3496 86.5410 86.5804 86.7292 87.1356 87.2845 87.3769 87.4210 87.5623 87.7817 87.8811 87.9325 88.1719 88.2692 88.3636 88.4602 88.5439 88.8206 89.0599 89.1457 89.3082 89.4978 89.5470 89.9024 90.0410 90.1005 90.1342 90.3046 90.6796 90.9964 91.1179 91.1526 91.4812 91.5825 91.7914 91.8126 92.0372 92.2408 92.3112 92.5478 92.6640 92.7900 92.9150 93.1914 93.3067 93.4165 93.5300 93.6011 93.8626 94.0104 94.2499 94.4192 94.5339 94.6842 94.8044 94.9497 94.9890 95.3775 95.4470 95.6865 95.9490 96.2908 96.3569 96.5631 96.6602 96.9998 97.1006 97.2255 97.2910 97.4378 97.5173 97.5628 97.7958 97.8669 97.9466 98.1128 98.2656 98.2987 98.4461 98.8351 98.9499 99.1054 99.4449 99.6374 99.8501 99.9650 100.2510 100.3961 100.5350 100.5735 100.7653 101.0676 101.3619 101.5831 101.7315 101.9133 102.1201 102.3220 102.6059 102.9621 103.0298 103.2205 103.5817 103.7131 104.1510 104.5201 104.7926 105.1613 105.2026 105.5117 105.6592 105.8796 106.0398 106.3291 106.5786 106.6999 106.7408 106.8586 106.9978 107.2212 107.4077 107.6159 108.0143 108.1336 108.2268 108.5197 108.6593 108.8817 109.1865 109.2422 109.6726 109.7375 110.3426 110.4183 110.4885 110.7798 110.9249 111.0568 111.3872 111.4582 111.5830 111.7151 111.9899 112.2681 112.5897 112.8012 112.9142 113.1788 113.2709 113.6553 113.7291 114.0082 114.1826 114.3368 114.4435 114.6186 114.8566 115.3667 115.6774 115.8401 116.1185 116.1772 116.2952 116.4117 116.7598 116.9049 117.4632 117.5742 117.7131 118.2175 118.2294 118.7739 118.8893 119.0025 119.1187 119.4677 119.7796 119.8012 120.4526 120.5647 120.7141 120.7905 121.0386 121.2977 121.4901 121.7542 122.0562 122.5733 122.8679 123.3958 123.7369 123.8043 124.0319 124.2378 124.5227 124.8853 125.0778 125.7085 126.0876 126.0935 126.2924 126.4886 126.5381 127.0738 127.5747 127.7501 128.2886 128.3450 128.8349 129.3092 129.4018 129.6029 129.7597 130.1834 130.8575 131.0680 131.3406 131.4634 131.7532 131.9523 132.2073 132.5761 132.7748 133.0008 133.5092 133.9430 134.1300 134.3468 134.5451 135.2426 135.3520 135.7242 135.9226 136.3185 136.8291 137.2995 137.6378 137.8224 137.9820 138.2582 138.6818 138.8020 138.9643 139.0727 139.7818 140.2619 140.4738 140.6237 141.0328 141.2428 141.3628 141.5302 141.6336 141.7662 141.8604 141.9239 142.0987 142.3020 142.4770 142.6243 142.7252 142.8395 142.9349 143.0716 143.1748 143.5576 143.7749 143.8336 143.9621 144.1733 144.3459 144.4064 144.5697 144.7046 144.8311 144.9613 145.4073 145.7863 146.1693 146.2721 146.4138 146.6553 146.7540 146.8356 146.9290 147.2719 147.3712 148.0207 148.2278 148.4314 148.4783 148.7573 149.1479 149.3857 149.6417 149.8624 149.9759 150.3206 150.4750 150.7425 151.1663 151.4714 151.6434 151.9535 152.1018 152.3755 152.6133 153.1066 153.3921 153.5085 153.5622 153.6402 154.1821 154.2492 154.5281 154.8653 154.9669 155.4201 155.4919 155.5823 155.8472 156.0479 156.4589 156.6070 156.8358 157.3736 157.7116 157.8665 158.1952 159.2107 159.6368 159.8218 160.2136 160.8955 161.6029 161.8882 163.8535 163.9596 164.1567 164.4686 165.0368 166.4527 166.5915 167.9147 168.4516 168.8395 169.0567 170.4990 170.6373 170.9776 171.1854 172.8437 173.4126 174.2688 174.4905 175.2245 175.5954 176.7319 176.7993 177.7532 178.2985 178.3404 179.0084 179.2964 180.9149 181.1756 181.7635 183.1665 184.5164 184.5783 184.8563 185.6021 185.7702 186.3966 186.6053 187.5323 187.9354 188.2232 188.4267 189.7054 190.8260 190.9307 191.0594 191.3909 191.5488 192.4782 194.7432 195.2107 195.8517 196.7847 199.5459 200.6353 200.9207 203.4498 204.9118 205.8031 206.0667 213.7780 216.4007 260.4008 263.6932 275.8837 612.0073 617.7729 625.1499 632.9515 633.8164 634.7739 637.9788 640.7705 641.4640 642.4087 644.7941 645.4584 646.5019 646.9426 652.1701 884.9469 887.5662 891.8797 896.6514 906.4448 945.9942 948.6368 956.0091 1170.2243 1193.3316 1198.1965 1198.7070 1201.0647 1206.8762 1207.3371 3253.9471 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 0.079224 0.892770 -0.503380 -0.515602 -0.272943 -0.424363 -0.469960 -0.280046 -0.201890 -0.131865 -0.398857 -0.409793 -0.367246 -0.140085 0.068027 -0.016345 -0.180127 -0.044822 -0.124183 0.445968 0.376116 0.385274 0.321190 0.469620 -0.125117 -0.238181 -0.114779 0.137681 0.214688 0.152600 0.155656 0.197272 0.136571 0.117139 0.098069 0.098888 0.117260 0.119143 0.118340 0.133508 0.124580 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 24.9208 15.1072 8.5034 8.5156 8.2729 8.4244 8.4700 8.2800 7.2019 7.1319 7.3989 7.4098 7.3672 6.1401 5.9320 6.0163 6.1801 6.0448 6.1242 5.5540 5.6239 5.6147 5.6788 5.5304 6.1251 6.2382 6.1148 0.8623 0.7853 0.8474 0.8443 0.8027 0.8634 0.8829 0.9019 0.9011 0.8827 0.8809 0.8817 0.8665 0.8754 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 0.0792 0.8928 -0.5034 -0.5156 -0.2729 -0.4244 -0.4700 -0.2800 -0.2019 -0.1319 -0.3989 -0.4098 -0.3672 -0.1401 0.0680 -0.0163 -0.1801 -0.0448 -0.1242 0.4460 0.3761 0.3853 0.3212 0.4696 -0.1251 -0.2382 -0.1148 0.1377 0.2147 0.1526 0.1557 0.1973 0.1366 0.1171 0.0981 0.0989 0.1173 0.1191 0.1183 0.1335 0.1246 1.2141 5.8056 1.9938 1.9722 2.1405 2.0693 2.0434 2.1248 3.0795 3.2127 3.0100 2.9588 3.0185 3.8395 3.7080 3.8146 4.0572 4.0448 3.9196 4.0908 4.4039 4.2266 3.9342 4.2226 3.8586 3.9322 3.8423 1.0290 1.0760 1.0050 0.9920 1.0129 0.9942 0.9889 1.0065 1.0199 1.0006 0.9947 0.9949 0.9941 0.9921 1.2141 5.8056 1.9938 1.9722 2.1405 2.0693 2.0434 2.1248 3.0795 3.2127 3.0100 2.9588 3.0185 3.8395 3.7080 3.8146 4.0572 4.0448 3.9196 4.0908 4.4039 4.2266 3.9342 4.2226 3.8586 3.9322 3.8423 1.0290 1.0760 1.0050 0.9920 1.0129 0.9942 0.9889 1.0065 1.0199 1.0006 0.9947 0.9949 0.9941 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.1531 1.8604 1.8314 1.0099 0.9191 1.2352 0.8607 1.9154 1.9495 1.2561 0.8685 1.1602 0.8617 1.1350 1.1518 0.9295 1.4220 1.3409 0.1395 1.4507 1.3978 1.5285 1.4149 1.3247 1.3892 1.4357 0.8834 1.3794 0.9439 1.4423 0.9715 1.4002 0.9725 0.9372 0.9793 0.9792 0.9788 0.9753 1.0022 0.9720 0.9790 0.9795 0.9801 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 10 28 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 -0.023421408 -1963.214547742245 -392.01330 390.87834 -1.13496 -64.23053 63.74682 -0.48371 -34.37362 37.50797 3.13435 3.36842 8.56185