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:3.2666,1.4445,1.5415;3.3646,.0146,.2794;2.0667,-.2246,-.6657;3.5625,-1.4584,.8526;4.4881,.1082,-.8427;-4.8942,.9064,-1.6452;-5.9368,.0309,.1272;-1.2576,-.0204,-.352;-2.0873,-.9774,1.6522;-.1263,.2187,-1.0167;-1.0556,-.6561,.8647;-3.559,-.0387,.0114;-2.4859,.2846,-.7759;-3.303,-.6959,1.2682;.7994,-.2758,-.2229;.3071,-.8334,.9662;-4.3918,-1.0989,2.2118;-4.9226,.2864,-.4647;4.35,-1.7118,2.0233;4.9353,1.3643,-1.3709;-6.1408,1.2608,-2.2515;5.8287,-1.491,1.7965;3.9044,2.0312,-2.2537;-6.7586,.1011,-3.0031;-2.5509,.774,-1.7359;.8453,-1.3003,1.7708;-5.0813,-1.8064,1.7533;-3.9363,-1.5599,3.0841;-4.9896,-.2459,2.5291;4.1465,-2.7524,2.2724;3.9886,-1.0879,2.8443;5.8331,1.1202,-1.9373;5.2218,2.0218,-.5464;-6.8287,1.65,-1.4997;-5.8912,2.0723,-2.9341;6.3804,-1.8213,2.6769;6.059,-.4371,1.6424;6.1902,-2.0563,.9386;3.0363,2.3614,-1.684;3.5648,1.3649,-3.0454;4.3475,2.9124,-2.7187;-7.6504,.4444,-3.5284;-6.0702,-.3013,-3.746;-7.0578,-.7017,-2.3316; 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 2449.3246446564 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 2.524e-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 0.183 sec Total time needed 0.574 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:3.2666,1.4445,1.5415;3.3646,.0146,.2794;2.0667,-.2246,-.6657;3.5625,-1.4584,.8526;4.4881,.1082,-.8427;-4.8942,.9064,-1.6452;-5.9368,.0309,.1272;-1.2576,-.0204,-.352;-2.0873,-.9774,1.6522;-.1263,.2187,-1.0167;-1.0556,-.6561,.8647;-3.559,-.0387,.0114;-2.4859,.2846,-.7759;-3.303,-.6959,1.2682;.7994,-.2758,-.2229;.3071,-.8334,.9662;-4.3918,-1.0989,2.2118;-4.9226,.2864,-.4647;4.35,-1.7118,2.0233;4.9353,1.3643,-1.3709;-6.1408,1.2608,-2.2515;5.8287,-1.491,1.7965;3.9044,2.0312,-2.2537;-6.7586,.1011,-3.0031;-2.5509,.774,-1.7359;.8453,-1.3003,1.7708;-5.0813,-1.8064,1.7533;-3.9363,-1.5599,3.0841;-4.9896,-.2459,2.5291;4.1465,-2.7524,2.2724;3.9886,-1.0879,2.8443;5.8331,1.1202,-1.9373;5.2218,2.0218,-.5464;-6.8287,1.65,-1.4997;-5.8912,2.0723,-2.9341;6.3804,-1.8213,2.6769;6.059,-.4371,1.6424;6.1902,-2.0563,.9386;3.0363,2.3614,-1.684;3.5648,1.3649,-3.0454;4.3475,2.9124,-2.7187;-7.6504,.4444,-3.5284;-6.0702,-.3013,-3.746;-7.0578,-.7017,-2.3316; 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 4 353.2056609999998 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:3.2666,1.4445,1.5415;3.3646,.0146,.2794;2.0667,-.2246,-.6657;3.5625,-1.4584,.8526;4.4881,.1082,-.8427;-4.8942,.9064,-1.6452;-5.9368,.0309,.1272;-1.2576,-.0204,-.352;-2.0873,-.9774,1.6522;-.1263,.2187,-1.0167;-1.0556,-.6561,.8647;-3.559,-.0387,.0114;-2.4859,.2846,-.7759;-3.303,-.6959,1.2682;.7994,-.2758,-.2229;.3071,-.8334,.9662;-4.3918,-1.0989,2.2118;-4.9226,.2864,-.4647;4.35,-1.7118,2.0233;4.9353,1.3643,-1.3709;-6.1408,1.2608,-2.2515;5.8287,-1.491,1.7965;3.9044,2.0312,-2.2537;-6.7586,.1011,-3.0031;-2.5509,.774,-1.7359;.8453,-1.3003,1.7708;-5.0813,-1.8064,1.7533;-3.9363,-1.5599,3.0841;-4.9896,-.2459,2.5291;4.1465,-2.7524,2.2724;3.9886,-1.0879,2.8443;5.8331,1.1202,-1.9373;5.2218,2.0218,-.5464;-6.8287,1.65,-1.4997;-5.8912,2.0723,-2.9341;6.3804,-1.8213,2.6769;6.059,-.4371,1.6424;6.1902,-2.0563,.9386;3.0363,2.3614,-1.684;3.5648,1.3649,-3.0454;4.3475,2.9124,-2.7187;-7.6504,.4444,-3.5284;-6.0702,-.3013,-3.746;-7.0578,-.7017,-2.3316; -1825.68975352 2449.32464466 -4275.01439818 -7374.76001615 3099.74561797 -3645.45458542 1819.76483190 2.00325587 97.999915895517 97.999915895517 195.999831791034 -138.294887278843 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 -2419.3205 -2103.4310 -524.8759 -524.8424 -524.4791 -524.4235 -523.1327 -395.5720 -393.0643 -392.6982 -283.6052 -282.4453 -281.9978 -281.9112 -281.7191 -281.4893 -281.4756 -281.4201 -280.6887 -279.6820 -279.6474 -279.6111 -279.4672 -279.4390 -217.9049 -184.6430 -162.2120 -162.0574 -162.0537 -134.3926 -134.3713 -134.3353 -33.8136 -33.7203 -33.0602 -32.1432 -31.7319 -31.2614 -29.5318 -27.4172 -25.6551 -24.8885 -24.5861 -24.0980 -23.9887 -23.2619 -22.9858 -21.9282 -21.2858 -21.1124 -20.4798 -20.3601 -20.0793 -18.9341 -18.4660 -17.9063 -17.6860 -17.2925 -16.9641 -16.7303 -16.6669 -16.3123 -16.2246 -16.0689 -15.9564 -15.7928 -15.2405 -15.1271 -14.9809 -14.8620 -14.6300 -14.5632 -14.0966 -14.0108 -13.9152 -13.6634 -13.4907 -13.3392 -13.2534 -13.1855 -13.0469 -12.8358 -12.6595 -12.4115 -12.1623 -12.0593 -11.6985 -11.6432 -11.5546 -11.4884 -11.2066 -11.1409 -10.5528 -10.0341 -9.4831 -9.3676 -9.1152 -8.5773 0.2065 0.8542 2.9819 3.1101 3.2117 3.3825 3.6135 3.6916 3.7687 3.8060 3.8814 4.1012 4.1491 4.3488 4.4146 4.5315 4.6686 4.7703 4.8537 5.0974 5.1244 5.2051 5.3495 5.4003 5.4419 5.4973 5.5974 5.6903 5.7830 5.8037 5.8508 5.9761 6.0668 6.2022 6.5005 6.6534 7.0032 7.0874 7.1754 7.2306 7.2810 7.4299 7.7006 7.8340 7.8798 8.0579 8.1202 8.2447 8.3601 8.3890 8.4754 8.5008 8.7166 8.8233 8.9521 9.0979 9.1232 9.1637 9.2559 9.4279 9.6128 9.7213 9.7786 9.8303 9.8962 10.0819 10.2877 10.4842 10.6255 10.7070 10.9436 10.9729 11.1540 11.4634 11.6440 11.9680 12.0414 12.1230 12.1928 12.3449 12.4220 12.4977 12.7294 12.7887 13.0730 13.0755 13.1491 13.2173 13.2520 13.3435 13.4190 13.4499 13.5784 13.6762 13.7309 13.7815 13.8400 13.9382 13.9936 14.0932 14.1353 14.3384 14.4939 14.5104 14.5828 14.6857 14.7865 14.8464 14.9838 15.0810 15.1425 15.2172 15.2909 15.4712 15.5635 15.5946 15.6670 15.7500 15.8898 16.0237 16.1532 16.2373 16.2735 16.4076 16.6592 16.7291 16.9993 17.1310 17.2911 17.3943 17.6234 17.7885 17.8836 17.9495 18.1118 18.4278 18.4786 18.5728 18.7226 18.8392 18.9734 19.1613 19.2651 19.3996 19.4108 19.6956 19.7217 19.8563 19.8980 20.0400 20.4982 20.5545 20.8457 20.9109 21.2575 21.3370 21.5284 21.6949 21.8500 22.0133 22.1515 22.2277 22.3988 22.6001 22.8754 23.1074 23.1157 23.3464 23.4047 23.4542 23.6250 23.8942 23.9395 24.0869 24.3295 24.4312 24.5647 24.6110 24.7277 24.8188 24.9227 25.1639 25.4593 25.5881 25.7130 25.8399 26.1026 26.2808 26.4723 26.4870 26.5930 26.8982 26.9637 27.1128 27.1539 27.3804 27.4811 27.6339 27.6757 27.8832 27.9805 28.0106 28.1422 28.2058 28.3549 28.5855 28.6896 28.8491 29.0321 29.2570 29.4982 29.6057 29.6362 29.8415 30.1023 30.2923 30.5626 30.6812 30.8609 30.9812 31.0848 31.3420 31.4342 31.4816 31.6734 31.8099 31.9974 32.0129 32.1811 32.3703 32.4689 32.7059 33.0541 33.1522 33.2001 33.3952 33.4409 33.5693 33.7384 34.0462 34.0869 34.2985 34.4948 34.5895 34.6975 34.7164 34.9247 35.1926 35.2764 35.5330 35.7752 35.9245 35.9560 36.2487 36.6089 36.8250 37.1053 37.1518 37.1996 37.5322 37.5934 37.8573 38.0383 38.2053 38.3305 38.6661 38.9472 39.0058 39.1853 39.3964 39.6931 39.7514 40.0258 40.1804 40.3960 40.4442 40.5775 40.6687 40.7686 40.8028 40.9276 40.9472 41.1416 41.2114 41.2936 41.3476 41.4644 41.5685 41.8603 42.0568 42.1163 42.2271 42.3290 42.3819 42.4612 42.5975 42.7217 42.9086 43.0232 43.1562 43.3186 43.3847 43.5209 43.6004 43.7231 43.8784 43.9777 44.2080 44.4005 44.5254 44.6754 44.7999 44.9766 45.0792 45.1631 45.3031 45.3742 45.4821 45.5605 45.8014 45.9332 46.0014 46.1267 46.3538 46.4178 46.5778 46.8234 46.9140 47.2268 47.2602 47.4337 47.6755 47.8248 47.9842 48.1772 48.4717 48.7366 49.1470 49.4192 49.6095 50.0182 50.0795 50.2066 50.4262 50.4978 50.7411 50.8705 51.2167 51.4579 51.7575 51.8977 52.1214 52.3277 52.9485 53.0874 53.2512 53.4602 53.5371 53.9019 53.9999 54.5521 54.7190 55.1025 55.1714 55.8258 55.9157 56.1677 56.2646 56.6126 56.7323 56.8329 56.8875 57.2165 57.3083 57.4412 57.6438 57.9482 58.1889 58.5551 58.6106 58.8869 59.0900 59.2883 59.6248 59.7188 59.8269 60.1151 60.4932 60.6619 60.8165 61.0290 61.2242 61.7685 62.1090 62.2058 62.5035 62.6130 63.0001 63.3490 63.5034 63.8200 64.1277 64.3007 64.5065 64.7808 64.9603 65.4863 65.7002 65.7915 66.0511 66.4062 66.6566 66.9479 67.1015 67.3550 67.4939 68.0620 68.2433 68.6291 68.7557 68.9421 69.2419 69.4667 69.6341 69.9443 70.1994 70.7141 70.7663 70.9082 71.2755 71.3274 71.5982 71.6927 72.1760 72.2911 72.3423 72.4614 72.9085 72.9898 73.1827 73.2071 73.5137 73.6465 73.8615 74.0108 74.1236 74.2864 74.4716 74.7769 75.0279 75.1892 75.5392 75.8398 75.9506 76.3537 76.6564 76.9327 77.1214 77.3136 77.5172 77.7357 77.8379 78.0477 78.1613 78.5334 78.8087 78.8268 78.9240 79.0037 79.0742 79.3563 79.5617 79.9142 80.2012 80.2187 80.3690 80.4616 80.5657 80.6136 80.8106 80.8296 80.9987 81.3111 81.4578 81.6893 81.7059 82.0069 82.1912 82.2837 82.5352 82.6676 82.8319 82.9481 83.2480 83.2856 83.4596 83.6930 83.9123 83.9631 84.1857 84.2308 84.4450 84.6428 84.8193 85.1215 85.1944 85.3261 85.3578 85.5182 85.6299 85.7225 85.9239 86.2261 86.3196 86.4055 86.5248 86.6000 86.6474 86.7408 86.9356 86.9707 87.1207 87.4393 87.6626 87.7837 87.9005 88.0778 88.2146 88.3394 88.4743 88.5035 88.8167 88.9882 89.0200 89.2322 89.5349 89.6749 89.8451 89.9064 90.0916 90.2630 90.3284 90.6482 90.7833 90.9963 91.0685 91.1874 91.4493 91.5375 91.8060 91.8887 92.0593 92.2063 92.3335 92.5927 92.8840 93.1190 93.3911 93.4461 93.7642 93.7817 93.9582 94.1845 94.4133 94.4423 94.5547 94.6471 94.7262 95.2173 95.3559 95.5699 95.6472 96.0262 96.2815 96.3325 96.4360 97.1105 97.2766 97.3505 97.3999 97.6161 97.9214 97.9481 98.0007 98.5399 98.6262 98.8435 99.0088 99.2463 99.3209 99.4988 99.6230 99.9151 100.0976 100.2610 100.3709 100.5062 100.5882 100.6694 100.9493 101.1423 101.2288 101.4578 102.0204 102.2068 102.3098 102.4651 102.5251 102.6338 102.6887 103.1649 103.4520 103.8878 104.0490 104.3722 104.6782 104.9626 105.0228 105.1590 105.2276 105.4317 105.6201 105.8335 106.0988 106.1815 106.3810 106.3888 106.4952 106.6138 106.6649 106.9511 107.0911 107.5057 107.6741 107.9480 108.0169 108.4316 108.5417 108.5727 108.6906 108.8101 108.8545 109.0798 109.3953 109.5564 110.1158 110.2661 110.3351 110.4041 110.6649 110.7983 110.9486 111.1221 111.3054 111.4280 111.7427 111.8128 111.9241 112.0007 112.1793 112.3274 112.4576 112.6570 112.8826 113.0435 113.1722 113.3488 113.5164 113.7064 113.7830 113.8940 113.9890 114.4492 114.4824 114.6338 114.6953 114.9769 115.0337 115.0990 115.3394 115.5839 116.2324 116.3945 116.7179 117.1544 117.1933 117.3642 117.5063 117.6563 118.1078 118.2251 118.4842 118.6382 118.7305 118.9057 119.2771 119.3025 119.5117 119.6632 119.9894 120.3184 120.8935 121.1130 121.1547 121.3519 121.5982 122.1021 122.2203 122.3394 122.4085 122.7676 123.1186 123.5265 123.6868 123.8281 124.4760 125.2225 125.7553 126.1575 126.3910 126.5481 126.7171 126.8400 126.9696 127.7494 127.9367 128.1420 128.2512 128.2771 128.6614 128.7310 128.9969 129.1650 129.3457 130.0235 130.0927 130.4856 131.0138 131.3219 131.7231 132.5603 132.9332 133.0300 133.0977 133.3730 133.5903 133.6394 133.7737 133.9009 133.9826 134.0703 134.0919 134.2872 134.6271 134.8474 134.9273 135.1533 135.1684 136.3300 136.4800 136.6020 137.4276 137.5665 137.7705 137.9043 138.0419 138.2559 138.6374 139.3260 139.4155 139.9744 140.1722 140.2667 140.7521 140.9866 141.1210 141.6227 142.0506 142.3520 142.4969 142.5268 142.7584 143.1579 143.2750 143.4431 143.4877 143.7600 143.8277 143.8995 143.9845 144.3039 144.4818 144.6077 144.9855 145.5750 146.0383 146.6653 146.7161 146.8754 147.2143 147.3165 147.3458 147.6141 147.7389 147.9801 148.0140 148.0749 148.2151 148.2859 148.3201 148.3473 148.4928 148.7108 148.8716 149.5245 149.6134 149.8362 150.0499 150.1405 150.2270 150.5426 150.6910 150.7350 151.1209 151.2426 151.4509 151.7724 151.9653 152.0867 152.2511 152.5176 152.9482 153.1951 153.4387 153.5499 153.7718 153.8079 154.4330 154.7225 154.9105 155.2639 155.7427 155.8171 156.0323 156.3368 156.6056 156.6618 156.7561 156.9961 157.3197 157.7144 157.9022 157.9597 158.0256 158.7518 158.9862 160.3445 161.0642 161.3925 161.5371 162.0849 162.4786 162.7919 163.2098 163.5386 164.7471 164.8522 166.2077 167.4592 168.1717 168.3866 168.8366 169.3388 171.8528 172.3042 172.5674 172.8188 173.0387 173.7172 176.2356 177.0922 177.9808 179.2442 179.5475 179.7324 182.0681 182.9239 183.1279 183.2782 183.8805 184.3976 185.4887 186.1193 186.6300 187.0397 187.6114 187.8433 187.9950 188.2651 189.3214 190.0310 190.5689 190.9272 191.8587 192.7283 192.9223 194.2259 196.3087 196.7435 197.5018 198.6033 199.1922 199.5753 200.6469 202.4968 203.0123 205.3935 207.1032 216.5568 228.5975 231.9709 247.8241 248.1500 259.2821 444.3271 523.1113 627.0494 632.0774 634.2455 636.3336 636.6711 637.5337 639.2241 639.7701 642.7832 645.8698 646.3135 646.5939 646.6075 651.2008 883.4323 890.9219 903.8590 1199.4537 1203.6801 1204.2768 1207.1255 1209.5571 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 -0.370310 0.686620 -0.287401 -0.324535 -0.316696 -0.284878 -0.376915 0.154360 -0.282288 -0.323546 0.170079 -0.148803 0.044459 0.141893 0.273191 -0.252374 -0.232096 0.442702 0.010720 0.019359 0.028909 -0.226837 -0.224990 -0.250551 0.151623 0.129607 0.096107 0.102644 0.096608 0.098525 0.093784 0.095923 0.089362 0.090035 0.097004 0.085647 0.080209 0.092709 0.087868 0.092071 0.082047 0.084792 0.083287 0.100076 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 16.3703 14.3134 8.2874 8.3245 8.3167 8.2849 8.3769 6.8456 7.2823 7.3235 5.8299 6.1488 5.9555 5.8581 5.7268 6.2524 6.2321 5.5573 5.9893 5.9806 5.9711 6.2268 6.2250 6.2506 0.8484 0.8704 0.9039 0.8974 0.9034 0.9015 0.9062 0.9041 0.9106 0.9100 0.9030 0.9144 0.9198 0.9073 0.9121 0.9079 0.9180 0.9152 0.9167 0.8999 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 -0.3703 0.6866 -0.2874 -0.3245 -0.3167 -0.2849 -0.3769 0.1544 -0.2823 -0.3235 0.1701 -0.1488 0.0445 0.1419 0.2732 -0.2524 -0.2321 0.4427 0.0107 0.0194 0.0289 -0.2268 -0.2250 -0.2506 0.1516 0.1296 0.0961 0.1026 0.0966 0.0985 0.0938 0.0959 0.0894 0.0900 0.0970 0.0856 0.0802 0.0927 0.0879 0.0921 0.0820 0.0848 0.0833 0.1001 2.0534 5.5331 2.1841 2.1201 2.1252 2.1108 2.1252 3.4025 3.1508 2.7820 4.1477 3.7120 4.0464 3.9344 4.1620 3.9780 3.9149 4.1556 3.8900 3.8798 3.8669 3.9071 3.8972 3.9143 1.0322 1.0189 1.0071 1.0192 1.0071 0.9904 1.0109 0.9913 1.0138 1.0117 0.9947 1.0108 1.0196 1.0066 1.0201 1.0079 1.0101 1.0099 1.0058 1.0116 2.0534 5.5331 2.1841 2.1201 2.1252 2.1108 2.1252 3.4025 3.1508 2.7820 4.1477 3.7120 4.0464 3.9344 4.1620 3.9780 3.9149 4.1556 3.8900 3.8798 3.8669 3.9071 3.8972 3.9143 1.0322 1.0189 1.0071 1.0192 1.0071 0.9904 1.0109 0.9913 1.0138 1.0117 0.9947 1.0108 1.0196 1.0066 1.0201 1.0079 1.0101 1.0099 1.0058 1.0116 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.8975 1.0657 1.1774 1.2010 1.0744 0.8838 0.8849 1.1870 0.8798 1.9741 0.9644 1.0827 1.2852 1.3681 1.6422 1.5770 1.4896 1.5482 1.1730 0.9864 0.9469 0.9683 1.3784 0.9431 0.9737 0.9999 0.9760 0.9672 0.9787 0.9898 0.9644 0.9799 0.9926 0.9538 0.9922 0.9871 0.9855 0.9787 0.9862 0.9790 0.9849 0.9843 0.9844 0.9874 0.9905 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 -0.020002849 -1825.709756372120 -3.46972 3.59359 0.12387 0.12836 -0.12739 0.00098 -6.45447 5.60656 -0.84790 0.85691 2.17808