Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 H 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 366.2446999999998 AuxInfo=1/0/N:25,24,26,18,17,16,15,22,14,13,19,21,20,23,10,12,9,11,8,5,6,2,3,4,7,1/E:(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1,22.1,23.1/rA:41SO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;s1;s13;s13;s14;s15;s16s17;s4s5s14;s6s8s9;s9s10s11;s10s12;s7s11s12;s4;s22;s7;s15;s8;s16;s17;s18;s25;s25;s25;s24;s24;s26;s26;s26;s24;s9;/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 functions 1441 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 198 Dim 1027 ENuc 2711.3707224254 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.118e-06 Time for diagonalization 0.298 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.202 sec Total time needed 0.506 sec 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 1 366.2446999999998 AuxInfo=1/0/N:25,24,26,18,17,16,15,22,14,13,19,21,20,23,10,12,9,11,8,5,6,2,3,4,7,1/E:(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1,22.1,23.1/rA:41SO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;s1;s13;s13;s14;s15;s16s17;s4s5s14;s6s8s9;s9s10s11;s10s12;s7s11s12;s4;s22;s7;s15;s8;s16;s17;s18;s25;s25;s25;s24;s24;s26;s26;s26;s24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 366.2446999999998 AuxInfo=1/0/N:25,24,26,18,17,16,15,22,14,13,19,21,20,23,10,12,9,11,8,5,6,2,3,4,7,1/E:(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1,22.1,23.1/rA:41SO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;s1;s13;s13;s14;s15;s16s17;s4s5s14;s6s8s9;s9s10s11;s10s12;s7s11s12;s4;s22;s7;s15;s8;s16;s17;s18;s25;s25;s25;s24;s24;s26;s26;s26;s24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 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! ( 0.0s) GEPOL surface points 2329 GEPOL Volume 2291.4544 GEPOL Surface-area 1263.3329 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1666.03714567 2711.37072243 -4377.40786809 -7673.32986575 3295.92199766 -0.05904749 -3326.12241896 1660.08527329 2.00358528 99.000017112076 99.000017112076 198.000034224151 -135.885026410077 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.8262 -525.1091 -524.9649 -523.8518 -523.8511 -523.5183 -523.3303 -394.1722 -394.0961 -392.8889 -392.8647 -392.6516 -284.4007 -283.8705 -283.7254 -283.5937 -282.5498 -281.3366 -281.0296 -280.9539 -280.9267 -280.4921 -280.3603 -280.2575 -280.2092 -279.5319 -224.4600 -168.8228 -168.7335 -168.7252 -34.4018 -34.0584 -33.7389 -33.0409 -31.7343 -31.5269 -31.1980 -29.8602 -29.0611 -28.1889 -27.6665 -27.5731 -24.9535 -24.6695 -24.0479 -23.2511 -23.1386 -22.7691 -21.9174 -20.9030 -20.4123 -20.2179 -19.5928 -19.1743 -18.9307 -18.8643 -18.2770 -17.6727 -17.1420 -17.1223 -16.9303 -16.8257 -16.5474 -16.4921 -16.1127 -16.0005 -15.8655 -15.6492 -15.4343 -15.2446 -15.0643 -14.9895 -14.4410 -14.3418 -14.1169 -13.9940 -13.6408 -13.4589 -13.3944 -13.2906 -13.2247 -13.0051 -12.8493 -12.5933 -12.5585 -12.4448 -11.9699 -11.8897 -11.7819 -11.3794 -11.2463 -11.1654 -11.0562 -10.6480 -10.5818 -10.4442 -10.1305 -9.9481 -9.8508 0.2430 0.6637 1.0205 1.1544 2.3808 2.8670 3.1108 3.5457 3.6386 3.8822 4.0518 4.2708 4.3512 4.3903 4.5157 4.6567 4.8713 4.9974 5.1210 5.3520 5.3818 5.5007 5.6360 5.6673 5.7529 5.8102 6.0147 6.0224 6.1941 6.3605 6.4699 6.5718 6.6422 7.0872 7.2158 7.3859 7.4485 7.5894 7.7248 7.8018 7.9390 8.0503 8.1645 8.2809 8.4042 8.4948 8.6532 8.7158 8.9854 9.0381 9.0664 9.1733 9.5155 9.5170 9.6391 9.6813 9.7981 9.8367 9.9575 10.1935 10.3482 10.4948 10.6128 10.6877 10.7965 10.9941 11.1521 11.2205 11.3884 11.4449 11.6186 11.8530 11.8899 12.0677 12.2499 12.3245 12.3749 12.4580 12.5970 12.6677 12.7121 12.8444 12.8866 13.0321 13.1270 13.2453 13.3972 13.4474 13.5523 13.7414 13.7940 13.9080 14.0968 14.1374 14.1991 14.3360 14.4007 14.4806 14.6486 14.6927 14.8550 14.9657 14.9926 15.0984 15.2351 15.4356 15.4662 15.5978 15.6275 15.7593 15.8453 15.9447 16.0509 16.1650 16.3090 16.4239 16.6146 16.7764 16.9765 17.1480 17.2412 17.4049 17.7287 17.8962 17.9181 18.1740 18.2028 18.4175 18.6460 18.7597 18.7724 18.8312 18.9872 19.0719 19.2970 19.4598 19.6148 19.6680 19.9062 19.9856 20.1688 20.2037 20.3174 20.5423 20.7210 20.7976 20.8584 21.0138 21.1152 21.3000 21.4749 21.5426 21.7416 21.8811 22.0175 22.2527 22.3790 22.4858 22.5798 22.6916 22.7162 22.8960 23.1189 23.2205 23.4146 23.6291 23.7104 24.0865 24.1465 24.2797 24.3989 24.5931 25.0759 25.1663 25.3244 25.3326 25.4894 25.5735 25.8292 25.9778 26.2419 26.2708 26.4869 26.6907 26.9471 27.0500 27.0758 27.2176 27.3745 27.4820 27.7377 27.8095 27.8617 28.1000 28.2064 28.3750 28.5410 28.6231 28.7149 28.9356 29.0499 29.2247 29.5464 29.7621 29.8185 29.9599 30.2272 30.4144 30.4384 30.6446 30.8848 30.9890 31.0584 31.2832 31.4366 31.7057 31.7597 31.8702 32.0131 32.0981 32.1885 32.3714 32.5226 32.7995 33.1049 33.1562 33.5361 33.7030 33.8050 34.1384 34.2691 34.5873 34.8095 34.8577 35.3071 35.3233 35.4923 35.6775 35.7374 36.0489 36.2893 36.3945 36.4970 36.9232 37.0946 37.2617 37.3830 37.5386 37.8447 38.0137 38.1749 38.3638 38.4195 38.5728 38.6181 38.7995 38.8717 39.1464 39.2701 39.4307 39.5737 39.6897 40.0164 40.1167 40.1860 40.3213 40.4444 40.6482 40.8206 40.9054 40.9923 41.4281 41.5567 41.6495 41.7597 41.8769 41.9068 41.9353 42.2588 42.3305 42.4464 42.5473 42.7469 42.8063 43.0380 43.2795 43.4053 43.4914 43.6960 43.8153 43.9854 44.1691 44.2469 44.3218 44.5405 44.6684 44.7922 45.0662 45.1104 45.4274 45.5301 45.6847 45.7176 46.1472 46.3051 46.3572 46.7071 46.8748 47.0462 47.0783 47.1995 47.3950 47.4626 47.6613 47.7690 47.9596 48.1353 48.2800 48.5479 48.8780 48.9727 49.1907 49.3521 49.5316 49.6814 49.9990 50.1190 50.4542 50.6384 51.0556 51.3890 51.7284 51.8112 51.9791 52.1416 52.4783 52.5410 52.7233 53.0304 53.0670 53.3864 53.9423 54.1303 54.5404 54.6023 54.7719 55.1181 55.5315 55.6159 55.6911 56.2228 56.4348 56.6010 56.7589 57.0073 57.1964 57.2656 57.3278 57.6508 57.7873 58.3826 58.5922 58.8792 58.9807 59.1948 59.3757 59.5259 59.6156 59.8302 60.2676 60.3502 60.7355 60.8091 61.4355 61.4556 61.8504 61.9127 62.1276 62.3581 62.4790 62.9857 63.0722 63.5259 63.7078 63.8538 64.2286 64.2714 64.7121 64.7738 64.9731 65.2584 65.6231 65.7445 66.1051 66.1739 66.3216 66.5963 66.7586 67.1965 67.3631 67.7389 67.8512 68.1542 68.2501 68.3859 68.7134 68.7710 68.9439 69.1674 69.5226 69.7413 70.1663 70.2191 70.7991 71.1973 71.4904 71.8001 72.1937 72.3773 72.5362 73.2101 73.2856 73.8301 73.9856 74.2298 74.6024 74.9594 75.1768 75.2988 75.3701 75.9372 76.0251 76.2780 76.3710 76.4554 76.7497 76.8642 77.1278 77.2349 77.5333 77.6374 77.8776 78.0495 78.1572 78.5963 78.6864 78.7847 78.8553 78.9939 79.2134 79.4329 79.6087 79.9154 79.9442 80.1179 80.4462 80.6348 80.6752 80.6979 80.9936 81.1489 81.3151 81.4511 81.6095 81.6996 81.8691 82.0899 82.2745 82.5755 82.6318 82.8369 82.8831 83.0482 83.1078 83.3771 83.4841 83.6637 83.8080 83.9356 84.0386 84.1778 84.3028 84.5645 84.7309 84.8450 84.8701 84.9027 85.0070 85.1349 85.3269 85.4330 85.4904 85.6458 85.7716 85.9784 86.1322 86.2528 86.3824 86.5681 86.7485 87.1022 87.2556 87.3368 87.4819 87.6369 87.7536 87.8471 87.9844 88.1277 88.3239 88.5924 88.8085 88.8987 88.9680 89.1480 89.2420 89.3980 89.4931 89.8000 89.9131 90.0010 90.1915 90.4188 90.5442 90.7618 90.9211 91.2685 91.3890 91.5008 91.6108 91.7546 91.9122 92.3231 92.4562 92.5611 92.7943 92.9942 93.1220 93.3308 93.4157 93.5662 93.6427 93.8685 93.9565 94.0465 94.1912 94.4286 94.5723 94.8935 94.9255 94.9827 95.1232 95.4834 95.7030 95.8292 96.1468 96.3154 96.4304 96.7158 96.8190 96.9893 97.0549 97.2271 97.3333 97.3593 97.5451 97.6629 97.7804 97.8598 98.1125 98.2736 98.3802 98.6973 98.8418 99.0094 99.0883 99.5717 99.6799 99.8814 100.0845 100.1864 100.5109 100.6293 100.9205 101.0893 101.2860 101.4057 101.7023 101.7577 102.1297 102.1690 102.5546 102.7800 102.9728 103.1373 103.3625 103.7265 104.0195 104.0899 104.4803 104.6735 104.9767 105.2959 105.5139 105.6373 105.8171 105.9496 106.0805 106.4673 106.6540 106.6803 106.8708 107.0521 107.2408 107.5164 107.6764 107.9821 108.0631 108.2172 108.2393 108.6567 108.6765 108.9812 109.1231 109.3793 109.4732 109.8815 110.1734 110.3286 110.6239 110.7471 110.8981 111.0567 111.3234 111.4695 111.5866 111.7232 111.9036 112.5193 112.6385 112.9949 113.0515 113.2694 113.3137 113.6199 113.8233 114.1185 114.3322 114.4718 114.6330 114.6984 115.0843 115.1932 115.3388 115.9136 116.1904 116.2069 116.3974 116.5033 116.9246 117.0888 117.5830 117.7647 118.0033 118.0888 118.3558 118.4404 118.6582 118.8106 118.9923 119.2483 119.4239 119.6063 120.0940 120.2126 120.4303 120.6516 120.8631 121.0236 121.1324 121.6048 121.7085 121.8358 122.7368 123.0639 123.3576 123.5611 124.0666 124.2845 124.5844 124.7840 125.1363 125.4993 125.5588 125.9628 126.1300 126.3909 126.6533 127.0192 127.3208 127.4854 127.7703 128.3834 128.8553 129.0252 129.2831 129.5260 129.7364 129.8565 130.1172 130.1852 130.5016 130.8716 130.9299 131.2000 131.6075 131.8875 132.1644 132.4306 133.0398 133.0878 133.3858 133.4985 133.6659 134.6612 134.7838 134.8729 135.3685 135.7342 135.8899 136.3173 136.9412 137.1353 137.4927 137.7576 138.3263 138.4647 138.6429 138.7394 139.0127 139.2318 139.2785 140.0262 140.1763 140.3064 140.9317 141.0617 141.2280 141.3746 141.6915 141.7741 141.8169 141.9722 142.1354 142.3368 142.4079 142.5329 142.6680 142.7749 142.8904 142.9826 143.2252 143.3457 143.5125 143.7267 143.9231 144.2593 144.5209 144.5864 144.7284 144.7531 144.9382 145.1113 145.6350 145.7645 145.9177 146.2511 146.4553 146.6982 146.7707 146.9799 147.0829 147.3579 147.5661 147.7770 147.8732 148.2894 148.4930 148.7267 148.9995 149.2955 149.4037 149.5002 149.5284 150.0647 150.3634 150.5451 150.7576 150.9045 151.4054 151.6407 151.8516 151.9088 152.2979 152.5766 153.1293 153.1916 153.4114 153.4862 153.6157 153.9247 154.2428 154.5082 154.7516 154.9245 154.9812 155.1824 155.4959 155.8137 155.9716 156.2990 156.6597 156.9055 157.0382 157.5213 157.8642 158.1323 158.8504 159.2535 159.6672 159.8994 160.9128 161.3880 161.9608 163.0983 163.8011 163.9634 164.1411 164.9629 165.9929 166.0700 166.8639 167.5091 167.7937 168.4451 168.8857 169.2419 170.6868 170.8545 171.5157 172.2326 173.3196 173.8093 174.2667 174.8531 175.2433 176.2715 176.7871 177.1877 177.3864 178.3600 179.2337 179.3459 180.4674 181.0555 181.2509 181.9736 183.5292 184.5822 184.9631 185.1563 185.7686 186.0048 186.5899 186.8320 187.5547 188.0328 188.1283 189.4536 189.8373 190.6503 191.0132 191.0514 191.5604 192.0269 192.8730 194.6721 195.0102 195.6483 196.6198 198.1276 200.7109 201.1423 203.4753 204.9441 206.0183 206.3223 214.1633 215.9061 260.4479 265.1814 275.6329 614.7125 617.5817 632.0405 633.5690 635.2704 636.3793 638.0695 640.8378 642.4037 642.6079 644.7692 645.9455 646.4762 647.8309 656.5124 885.1682 887.3860 892.6581 896.4900 906.7374 1191.2406 1199.4940 1200.1580 1200.6303 1207.4547 1208.6820 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 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 H 0.884500 -0.508258 -0.510172 -0.254269 -0.457301 -0.471114 -0.279418 -0.228383 -0.128827 -0.421744 -0.416974 -0.383637 -0.169721 0.113759 -0.034416 -0.204515 -0.164011 -0.106518 0.489319 0.387315 0.408083 0.346399 0.464480 -0.126855 -0.272713 -0.116461 0.150666 0.232658 0.150919 0.167034 0.167804 0.122945 0.116702 0.105742 0.134190 0.140050 0.118323 0.119529 0.132265 0.104110 0.198514 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 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 H 15.1155 8.5083 8.5102 8.2543 8.4573 8.4711 8.2794 7.2284 7.1288 7.4217 7.4170 7.3836 6.1697 5.8862 6.0344 6.2045 6.1640 6.1065 5.5107 5.6127 5.5919 5.6536 5.5355 6.1269 6.2727 6.1165 0.8493 0.7673 0.8491 0.8330 0.8322 0.8771 0.8833 0.8943 0.8658 0.8600 0.8817 0.8805 0.8677 0.8959 0.8015 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 1.0000 0.8845 -0.5083 -0.5102 -0.2543 -0.4573 -0.4711 -0.2794 -0.2284 -0.1288 -0.4217 -0.4170 -0.3836 -0.1697 0.1138 -0.0344 -0.2045 -0.1640 -0.1065 0.4893 0.3873 0.4081 0.3464 0.4645 -0.1269 -0.2727 -0.1165 0.1507 0.2327 0.1509 0.1670 0.1678 0.1229 0.1167 0.1057 0.1342 0.1400 0.1183 0.1195 0.1323 0.1041 0.1985 5.7938 1.9889 1.9629 2.1536 2.0311 2.0385 2.1271 3.0694 3.2218 2.9882 2.9609 3.0014 3.8194 3.5581 3.8898 4.0277 3.9596 3.8988 4.0331 4.3950 4.1989 3.8756 4.2460 3.8488 3.9505 3.8458 1.0148 1.0431 1.0081 0.9874 0.9860 1.0093 0.9974 1.0075 0.9935 0.9933 0.9946 0.9941 0.9944 0.9904 1.0126 5.7938 1.9889 1.9629 2.1536 2.0311 2.0385 2.1271 3.0694 3.2218 2.9882 2.9609 3.0014 3.8194 3.5581 3.8898 4.0277 3.9596 3.8988 4.0331 4.3950 4.1989 3.8756 4.2460 3.8488 3.9505 3.8458 1.0148 1.0431 1.0081 0.9874 0.9860 1.0093 0.9974 1.0075 0.9935 0.9933 0.9946 0.9941 0.9944 0.9904 1.0126 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.8497 1.8370 0.9961 0.9279 1.2659 0.8559 1.8675 1.9453 1.2577 0.8703 1.1339 0.8654 1.1462 1.1495 0.9282 1.3913 1.3627 0.1113 1.4643 1.3854 1.4761 1.4441 1.2864 1.3945 1.4221 0.8704 1.4081 0.9577 1.4273 0.9780 1.4174 0.9793 0.9771 0.9266 0.9770 0.9878 0.9665 0.9755 0.9671 1.0103 0.9792 0.9796 0.9805 0 1 0 2 0 7 0 12 3 18 3 23 4 18 5 19 6 22 6 25 7 19 7 27 8 19 8 20 8 40 9 20 9 21 9 27 10 20 10 22 11 21 11 22 12 13 12 14 13 15 13 18 14 16 14 26 15 17 15 28 16 17 16 29 17 30 21 24 23 34 23 35 23 39 24 31 24 32 24 33 25 36 25 37 25 38 -0.023883430 -1666.061029096828 -7.65326 7.08235 -0.57091 -9.79541 7.52322 -2.27219 -5.19278 4.65823 -0.53455 2.40302 6.10799