Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 41 42 43 S P O O O O O 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 H H H H H 1 2 3 3 3 3 3 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 6 6 6 6 6 6 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:3.0952,1.1488,1.7057;3.259,.0194,.1684;1.9595,-.0141,-.8173;3.466,-1.5363,.4044;4.3871,.3545,-.8917;-5.0678,1.2112,-1.2855;-6.0267,-.2246,.1305;-1.3695,.034,-.4084;-2.1051,-1.1919,1.4831;-.2594,.3918,-1.0635;-1.1134,-.7521,.7;-3.6521,-.0766,.0352;-2.6186,.3708,-.7439;-3.341,-.882,1.1853;.6978,-.1809,-.3659;.255,-.9125,.7424;-4.3837,-1.3995,2.1199;-5.0369,.2759,-.3499;4.2386,-2.0571,1.5094;4.7865,1.7001,-1.2384;-6.3415,1.6348,-1.8071;5.7152,-1.7863,1.3642;6.2857,1.7376,-1.3703;-6.8837,.6803,-2.8444;-2.7295,.9784,-1.6298;.8239,-1.4719,1.4648;-5.0359,-2.1222,1.6305;-3.8972,-1.8914,2.9583;-5.015,-.6,2.5051;4.0351,-3.1258,1.5025;3.8495,-1.6447,2.4418;4.4472,2.3981,-.4711;4.2937,1.9587,-2.1755;-7.0476,1.7839,-.9897;-6.1371,2.6067,-2.2516;6.0999,-2.1534,.4131;6.2445,-2.3072,2.1623;5.9526,-.7256,1.454;6.773,1.4961,-.4255;6.5917,2.7429,-1.6594;6.6414,1.0476,-2.1354;-7.1303,-.2948,-2.4266;-7.7982,1.1022,-3.2624;-6.1785,.5414,-3.6638; 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 1400 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 196 Dim 1046 ENuc 2431.1592364814 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 2.466e-05 Time for diagonalization 0.386 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.179 sec Total time needed 0.570 sec 16 15 8 8 8 8 8 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 1 1 1 1 1 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:3.0952,1.1488,1.7057;3.259,.0194,.1684;1.9595,-.0141,-.8173;3.466,-1.5363,.4044;4.3871,.3545,-.8917;-5.0678,1.2112,-1.2855;-6.0267,-.2246,.1305;-1.3695,.034,-.4084;-2.1051,-1.1919,1.4831;-.2594,.3918,-1.0635;-1.1134,-.7521,.7;-3.6521,-.0766,.0352;-2.6186,.3708,-.7439;-3.341,-.882,1.1853;.6978,-.1809,-.3659;.255,-.9125,.7424;-4.3837,-1.3995,2.1199;-5.0369,.2759,-.3499;4.2386,-2.0571,1.5094;4.7865,1.7001,-1.2384;-6.3415,1.6348,-1.8071;5.7152,-1.7863,1.3642;6.2857,1.7376,-1.3703;-6.8837,.6803,-2.8444;-2.7295,.9784,-1.6298;.8239,-1.4719,1.4648;-5.0359,-2.1222,1.6305;-3.8972,-1.8914,2.9583;-5.015,-.6,2.5051;4.0351,-3.1258,1.5025;3.8495,-1.6447,2.4418;4.4472,2.3981,-.4711;4.2937,1.9587,-2.1755;-7.0476,1.7839,-.9897;-6.1371,2.6067,-2.2516;6.0999,-2.1534,.4131;6.2445,-2.3072,2.1623;5.9526,-.7256,1.454;6.773,1.4961,-.4255;6.5917,2.7429,-1.6594;6.6414,1.0476,-2.1354;-7.1303,-.2948,-2.4266;-7.7982,1.1022,-3.2624;-6.1785,.5414,-3.6638; 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" 353.2056609999998 AuxInfo=1/0/N:24,22,23,17,21,19,20,16,13,14,12,11,15,18,9,10,8,7,6,4,5,3,2,1/E:(2,3)(6,7)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,23.4,24.1/rA:44nS1P4OOOOO1NN2N2C3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s8;s8s9;;s8s12;s9s12;s3s10;s11s15;s14;s6s7s12;s4;s5;s6;s19;s20;s21;s13;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:3.0952,1.1488,1.7057;3.259,.0194,.1684;1.9595,-.0141,-.8173;3.466,-1.5363,.4044;4.3871,.3545,-.8917;-5.0678,1.2112,-1.2855;-6.0267,-.2246,.1305;-1.3695,.034,-.4084;-2.1051,-1.1919,1.4831;-.2594,.3918,-1.0635;-1.1134,-.7521,.7;-3.6521,-.0766,.0352;-2.6186,.3708,-.7439;-3.341,-.882,1.1853;.6978,-.1809,-.3659;.255,-.9125,.7424;-4.3837,-1.3995,2.1199;-5.0369,.2759,-.3499;4.2386,-2.0571,1.5094;4.7865,1.7001,-1.2384;-6.3415,1.6348,-1.8071;5.7152,-1.7863,1.3642;6.2857,1.7376,-1.3703;-6.8837,.6803,-2.8444;-2.7295,.9784,-1.6298;.8239,-1.4719,1.4648;-5.0359,-2.1222,1.6305;-3.8972,-1.8914,2.9583;-5.015,-.6,2.5051;4.0351,-3.1258,1.5025;3.8495,-1.6447,2.4418;4.4472,2.3981,-.4711;4.2937,1.9587,-2.1755;-7.0476,1.7839,-.9897;-6.1371,2.6067,-2.2516;6.0999,-2.1534,.4131;6.2445,-2.3072,2.1623;5.9526,-.7256,1.454;6.773,1.4961,-.4255;6.5917,2.7429,-1.6594;6.6414,1.0476,-2.1354;-7.1303,-.2948,-2.4266;-7.7982,1.1022,-3.2624;-6.1785,.5414,-3.6638; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 2605 GEPOL Volume 2492.2775 GEPOL Surface-area 1415.7551 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1825.70654028 2431.15923648 -4256.86577676 -7339.15285205 3082.28707529 -0.03543856 -3645.41276651 1819.70622624 2.00329741 97.999967097548 97.999967097548 195.999934195097 -138.287768030434 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.5311 -2103.6098 -525.1034 -524.7693 -524.5435 -524.5391 -523.2243 -395.6454 -393.2778 -392.8144 -283.6975 -282.6174 -282.0311 -281.9501 -281.7980 -281.2364 -281.2179 -281.0916 -280.6473 -279.7214 -279.3937 -279.2737 -279.2513 -279.2401 -218.1200 -184.8201 -162.4274 -162.2719 -162.2692 -134.5736 -134.5468 -134.5113 -33.8507 -33.7731 -33.1409 -32.2250 -31.7247 -31.2475 -29.6198 -27.4685 -25.7113 -24.8480 -24.5359 -23.9470 -23.8296 -23.2590 -23.0137 -21.8932 -21.1073 -21.0586 -20.4390 -20.1439 -20.0373 -19.0102 -18.2907 -17.9519 -17.6052 -17.4068 -16.9944 -16.7746 -16.7005 -16.3189 -16.1162 -16.0082 -15.8426 -15.7452 -15.2808 -15.1035 -14.9225 -14.6443 -14.5685 -14.3480 -14.0380 -13.9529 -13.8227 -13.5036 -13.3454 -13.1771 -13.0969 -13.0179 -12.7986 -12.7412 -12.6157 -12.4749 -12.0066 -11.8789 -11.8220 -11.7210 -11.6429 -11.4309 -11.2109 -11.1394 -10.6763 -10.2720 -9.6609 -9.6012 -9.2935 -8.6767 0.2434 0.7990 2.8276 3.1971 3.2532 3.4356 3.5536 3.6474 3.8481 3.9150 4.0104 4.2819 4.3917 4.5025 4.6468 4.7426 4.8260 4.9180 5.1180 5.3456 5.4064 5.4708 5.5172 5.5845 5.6447 5.7255 5.8751 5.8824 5.9226 5.9901 6.0404 6.0959 6.2307 6.5468 6.6289 6.7534 6.8242 7.0718 7.1306 7.1666 7.4792 7.6054 7.6642 7.7746 7.9319 8.0555 8.2404 8.3874 8.4196 8.4898 8.5211 8.7075 8.7654 8.7934 8.9371 9.0275 9.1084 9.2108 9.3522 9.4144 9.6856 9.7370 9.8141 9.8628 10.0016 10.1625 10.3782 10.5015 10.6228 10.6783 10.8981 11.1285 11.1919 11.4245 11.7030 11.7587 12.0290 12.1127 12.2096 12.3865 12.4539 12.5300 12.7012 12.9081 13.0094 13.1260 13.2576 13.2691 13.3758 13.4771 13.5713 13.6004 13.6924 13.7632 13.8129 13.8525 14.0009 14.0699 14.1628 14.1984 14.3139 14.3305 14.5676 14.6587 14.7368 14.7637 14.8337 14.9662 15.0520 15.1713 15.2008 15.2979 15.4154 15.4971 15.5750 15.6234 15.6387 15.7091 15.9346 16.0626 16.1037 16.3911 16.4294 16.6080 16.7627 16.8306 16.8970 17.0951 17.1963 17.3727 17.6042 17.7326 17.8307 17.9127 18.0374 18.2025 18.4776 18.6375 18.6928 18.7869 18.9447 19.0558 19.1967 19.3087 19.4323 19.5778 19.7173 19.8662 19.9514 20.1706 20.3219 20.6388 20.6871 20.8756 21.2822 21.3549 21.3868 21.6178 21.7096 21.8397 21.9716 22.1162 22.3388 22.4926 22.6470 22.9150 23.0769 23.1790 23.4095 23.4976 23.6106 23.7035 23.8969 23.9584 23.9991 24.4165 24.5657 24.6918 24.8280 24.9029 25.1494 25.3293 25.4816 25.5841 25.6568 25.7316 25.8596 26.1329 26.2615 26.5514 26.6943 26.8541 27.1649 27.2017 27.2623 27.5077 27.6354 27.7649 27.8310 27.9014 28.0528 28.1894 28.2313 28.3774 28.5639 28.7999 28.8377 28.8782 29.2195 29.3669 29.5435 29.6389 29.8497 29.9421 30.0589 30.5289 30.7390 30.8105 31.0069 31.0579 31.1281 31.2945 31.3256 31.5988 31.6574 31.8474 32.1177 32.1663 32.3161 32.5218 32.6340 32.7387 32.8773 33.1104 33.2178 33.4025 33.5518 33.6426 33.7208 33.9284 34.2164 34.3356 34.4436 34.6316 34.6715 34.8426 34.9670 35.2875 35.4855 35.5623 35.7060 35.7479 35.9250 36.2292 36.4144 36.6477 36.8276 37.0152 37.4893 37.6170 37.7521 37.9222 38.1312 38.2303 38.5251 38.5711 38.8566 39.3637 39.4409 39.6275 39.9620 40.1018 40.3463 40.4341 40.4820 40.5753 40.6462 40.8045 40.8867 40.9870 41.0284 41.1828 41.2195 41.3797 41.4882 41.6316 41.7678 41.8075 42.0368 42.0594 42.1497 42.3215 42.5219 42.5809 42.6750 42.7491 42.9005 42.9484 43.1389 43.2674 43.3553 43.4633 43.5328 43.5581 43.7459 43.9933 44.0805 44.2774 44.4107 44.5284 44.6160 44.8721 44.9812 45.0214 45.2239 45.2623 45.3664 45.5267 45.7036 45.7518 45.9018 45.9733 46.1189 46.2530 46.4746 46.5140 46.6708 46.8420 47.0130 47.2114 47.3860 47.4454 47.7202 47.9112 47.9924 48.3413 48.6066 48.9626 49.2332 49.3870 49.6252 50.0258 50.2067 50.4098 50.5797 50.7951 50.9149 51.1402 51.4790 51.5570 51.7795 51.9285 52.1952 52.7833 52.9996 53.3678 53.4491 53.5869 53.8789 53.8953 54.5623 54.7806 55.0671 55.1882 55.2938 55.8708 56.0584 56.2172 56.4295 56.6529 56.9202 57.0626 57.1166 57.3149 57.5052 57.6562 57.8587 58.2270 58.2873 58.6078 58.9877 59.3084 59.3789 59.6010 59.6607 59.7856 60.1556 60.3140 60.4969 60.5965 61.0065 61.1552 61.5232 61.6786 62.0326 62.6394 62.8236 63.1525 63.4183 63.4722 63.7816 63.9252 64.4324 64.5231 64.6597 64.9617 65.1344 65.4091 65.5341 65.9792 66.2158 66.4506 66.6593 66.8521 67.1075 67.4189 67.5419 68.0099 68.3697 68.7041 68.9912 69.5187 69.6626 69.7695 70.2100 70.2977 70.6428 70.8936 71.0054 71.1929 71.3830 71.4211 71.6805 71.9008 72.3173 72.5083 72.5838 72.7014 72.7956 72.9247 73.2011 73.2262 73.5058 73.7736 73.9027 74.0491 74.1928 74.4761 74.5888 74.9061 75.1232 75.1660 75.8919 76.1437 76.6266 76.7016 76.9013 77.0417 77.1731 77.4403 77.7577 77.9469 78.0002 78.3862 78.7872 78.8604 78.9084 78.9927 79.1283 79.2949 79.3532 79.6531 79.8974 80.3059 80.4381 80.4829 80.5615 80.6629 80.7927 80.9992 81.1005 81.1441 81.3216 81.6632 81.8392 81.9121 82.0704 82.2056 82.2392 82.7163 82.7707 82.9645 83.0925 83.2100 83.4692 83.7611 83.8491 83.9250 84.0254 84.0960 84.2965 84.5166 84.6025 84.7624 84.9912 85.0195 85.2268 85.4971 85.5963 85.7143 85.7651 85.9937 86.1235 86.3080 86.3919 86.6168 86.7204 86.9406 86.9824 87.0510 87.1054 87.1800 87.4360 87.7048 87.8136 88.0182 88.0975 88.1235 88.3435 88.4591 88.5840 88.7605 88.9627 89.1879 89.4310 89.6096 89.7147 89.7704 89.7811 89.9925 90.1855 90.3604 90.4616 90.7273 90.8200 90.8992 91.2143 91.4520 91.6913 91.8412 91.9147 92.1169 92.2086 92.4309 92.8381 93.0164 93.1847 93.5144 93.6008 93.8824 93.9384 94.0582 94.1215 94.3978 94.5173 94.5553 94.7806 94.8915 95.1046 95.2581 95.3236 95.5242 96.0275 96.1022 96.6259 96.8088 97.0635 97.2539 97.4294 97.6652 97.7732 97.9786 98.0713 98.1910 98.5950 98.7039 98.8550 98.9704 99.1844 99.2869 99.6466 99.8661 100.0006 100.1923 100.3549 100.5186 100.7645 100.8340 101.0623 101.2163 101.4549 101.5598 101.7870 102.0231 102.2482 102.3600 102.5867 102.5930 102.9340 103.0026 103.2431 103.3684 103.7120 103.9112 104.3942 104.6122 104.8962 104.9206 105.2834 105.5317 105.6632 105.7751 105.9065 105.9740 106.2761 106.5330 106.6113 106.7056 106.9536 107.0031 107.1248 107.2736 107.6252 107.8110 108.1348 108.3046 108.4348 108.6531 108.7734 108.8139 108.8806 109.0690 109.2526 109.5850 109.8402 110.1327 110.2071 110.3033 110.5339 110.8431 110.9570 111.0461 111.2626 111.5602 111.6381 111.8190 111.8836 112.0326 112.1627 112.3993 112.8270 112.8806 112.9751 113.0878 113.2684 113.4385 113.6397 113.7254 113.8514 113.9589 114.1953 114.3496 114.6302 114.6842 114.9003 115.0002 115.0838 115.2257 115.3507 115.6885 115.9166 116.3175 116.4351 116.8248 117.1929 117.2743 117.4722 117.6054 117.9164 118.3528 118.5301 118.6144 118.7411 118.7766 118.8523 119.4921 119.6197 119.7498 119.8530 120.0276 120.4519 120.9559 121.3926 121.4218 121.6889 121.7371 121.8607 122.3928 122.4653 122.8355 122.8627 123.2153 123.4746 123.5628 124.0196 124.5526 125.2548 126.0302 126.1438 126.6672 126.8083 126.9322 127.0725 127.2924 127.8782 127.9131 128.2826 128.2931 128.4918 128.7120 129.0108 129.1814 129.4405 129.7077 129.9145 130.1087 130.5707 130.8701 131.3339 131.8252 132.4820 133.0177 133.1206 133.1809 133.4493 133.4620 133.7320 133.8950 134.1036 134.1493 134.1718 134.3801 134.4303 134.5437 134.7407 134.8582 135.1000 135.3872 136.6240 136.8346 137.1296 137.4827 137.6637 137.9311 138.0655 138.3097 138.3788 138.6105 139.2310 139.3813 139.8066 140.1417 140.3123 140.5811 140.8672 141.1430 141.7217 142.1057 142.3181 142.5205 142.7481 142.9071 143.2737 143.4072 143.4624 143.6097 143.7408 143.8322 144.0383 144.1480 144.1695 144.4989 144.5831 144.7993 145.6522 145.8839 146.3433 146.4366 147.1991 147.3764 147.5222 147.5927 147.7324 147.7978 148.1722 148.1895 148.3732 148.3901 148.5022 148.5649 148.6191 148.7253 148.8643 148.9302 149.2796 149.7966 149.8720 149.9013 150.2304 150.5112 150.5212 150.6234 150.7133 150.8813 150.9896 151.3238 151.4635 151.8738 152.0368 152.2891 152.6172 152.9411 153.2861 153.3624 153.3757 153.6393 153.8037 154.5918 154.6008 154.9476 155.5175 155.7151 156.0046 156.2889 156.5072 156.5685 156.7276 156.9538 157.0988 157.3590 157.4354 157.8101 158.2058 158.3397 158.7722 158.8749 160.0784 160.5221 161.0160 161.3193 161.7571 162.2357 162.6186 163.1020 163.3540 164.3508 164.4821 165.7829 167.2173 167.7541 168.4216 168.8342 169.3609 171.5209 172.0425 172.3465 172.4675 172.8806 173.1424 175.7825 176.9717 177.7085 178.9129 179.3536 179.5622 181.6110 181.8963 182.4391 182.8266 183.6971 184.6284 185.5507 186.0696 186.5643 186.9237 187.1906 187.5527 187.7695 187.9558 189.2107 189.5284 190.4040 190.9479 191.8433 192.5542 192.9327 194.1060 195.7955 196.3867 197.1041 198.3416 199.0495 199.2671 200.3483 202.2840 203.1003 205.1992 206.9785 216.2013 228.1205 232.2444 247.1775 247.6781 258.8934 444.3688 521.8437 626.9237 631.8058 634.1356 636.2539 636.7174 637.4984 639.0220 640.1415 642.6550 646.1000 646.5005 646.6923 646.7614 651.0900 883.0314 890.6364 903.6598 1198.9825 1203.1205 1204.1951 1206.1600 1209.2070 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 S P O O O O O 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 H H H H H -0.432304 0.753018 -0.318684 -0.348652 -0.341819 -0.289651 -0.483524 0.160627 -0.347664 -0.357722 0.208126 -0.122412 0.075969 0.195623 0.271770 -0.323446 -0.260353 0.505557 0.040963 0.049361 0.039983 -0.236585 -0.239679 -0.254069 0.159420 0.163013 0.106227 0.094348 0.107093 0.113356 0.096147 0.085549 0.110100 0.092404 0.110456 0.093127 0.100613 0.075690 0.086206 0.093512 0.091697 0.089458 0.097719 0.089432 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 S P O O O O O 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 H H H H H 16.4323 14.2470 8.3187 8.3487 8.3418 8.2897 8.4835 6.8394 7.3477 7.3577 5.7919 6.1224 5.9240 5.8044 5.7282 6.3234 6.2604 5.4944 5.9590 5.9506 5.9600 6.2366 6.2397 6.2541 0.8406 0.8370 0.8938 0.9057 0.8929 0.8866 0.9039 0.9145 0.8899 0.9076 0.8895 0.9069 0.8994 0.9243 0.9138 0.9065 0.9083 0.9105 0.9023 0.9106 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4323 0.7530 -0.3187 -0.3487 -0.3418 -0.2897 -0.4835 0.1606 -0.3477 -0.3577 0.2081 -0.1224 0.0760 0.1956 0.2718 -0.3234 -0.2604 0.5056 0.0410 0.0494 0.0400 -0.2366 -0.2397 -0.2541 0.1594 0.1630 0.1062 0.0943 0.1071 0.1134 0.0961 0.0855 0.1101 0.0924 0.1105 0.0931 0.1006 0.0757 0.0862 0.0935 0.0917 0.0895 0.0977 0.0894 1.9924 5.4950 2.1565 2.0992 2.1198 2.1313 2.0167 3.4170 3.1383 2.7972 4.1059 3.7497 4.0474 3.8603 4.1895 3.9465 3.9130 4.0886 3.8334 3.8203 3.8355 3.9177 3.9386 3.9199 1.0261 1.0075 1.0048 1.0218 1.0029 0.9914 1.0079 1.0149 0.9956 1.0100 0.9960 1.0060 1.0094 1.0139 1.0050 1.0083 1.0034 1.0127 1.0062 1.0042 1.9924 5.4950 2.1565 2.0992 2.1198 2.1313 2.0167 3.4170 3.1383 2.7972 4.1059 3.7497 4.0474 3.8603 4.1895 3.9465 3.9130 4.0886 3.8334 3.8203 3.8355 3.9177 3.9386 3.9199 1.0261 1.0075 1.0048 1.0218 1.0029 0.9914 1.0079 1.0149 0.9956 1.0100 0.9960 1.0060 1.0094 1.0139 1.0050 1.0083 1.0034 1.0127 1.0062 1.0042 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.8392 1.0536 1.1981 1.2285 1.0750 0.8457 0.8549 1.2282 0.8526 1.8639 0.9799 1.1038 1.2724 1.3699 1.6136 1.5999 1.4517 1.5557 1.1823 0.9868 0.9454 0.9390 1.3847 0.9394 0.9775 0.9965 0.9875 0.9663 0.9758 0.9917 0.9721 0.9771 0.9802 0.9546 0.9932 0.9814 0.9878 0.9841 0.9798 0.9876 0.9836 0.9903 0.9922 0.9827 0.9867 0 1 1 2 1 3 1 4 2 14 3 18 4 19 5 17 5 20 6 17 7 9 7 10 7 12 8 10 8 13 9 14 10 15 11 12 11 13 11 17 12 24 13 16 14 15 15 25 16 26 16 27 16 28 18 21 18 29 18 30 19 22 19 31 19 32 20 23 20 33 20 34 21 35 21 36 21 37 22 38 22 39 22 40 23 41 23 42 23 43 -0.019625696 -1825.726165972128 1.66973 -1.36761 0.30213 0.05497 0.29783 0.35280 -4.67310 3.64142 -1.03167 1.13141 2.87583