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:3.593,1.2795,-1.1726;3.5648,-.0938,.155;2.243,-1.0347,.2066;3.6366,.3547,1.6794;4.6946,-1.2089,.0705;-5.6949,-.0021,-.3724;-4.8044,-1.9485,-.9932;-1.0723,-.6819,-.0893;-1.8729,1.4342,.6212;.0499,-1.3903,-.2298;-.8561,.5894,.4239;-3.3631,-.2521,-.1937;-2.3027,-1.0983,-.3895;-3.0908,1.0613,.3319;.9818,-.5687,.2042;.5024,.6799,.6298;-4.145,2.0948,.5883;-4.6789,-.8311,-.5632;4.477,1.4395,2.1004;5.27,-1.6226,-1.1764;-7.0065,-.4706,-.7008;3.6482,2.6683,2.3885;4.3157,-2.4365,-2.0191;-7.9748,.6541,-.4209;-2.4025,-2.1011,-.7797;1.0447,1.5231,1.0166;-3.6587,2.9862,.9751;-4.6876,2.3561,-.3191;-4.8816,1.7534,1.3142;5.2343,1.6608,1.3439;4.9923,1.0883,2.9945;6.141,-2.2127,-.8941;5.6171,-.743,-1.7237;-7.0405,-.769,-1.7507;-7.2431,-1.3533,-.1029;3.1853,3.0479,1.4777;4.2848,3.4556,2.7938;2.8687,2.4568,3.1207;3.4808,-1.8356,-2.3788;3.9176,-3.2858,-1.4655;4.8457,-2.8185,-2.8921;-8.9877,.3299,-.6582;-7.9565,.9481,.6282;-7.7563,1.5326,-1.0275; 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 2446.7340167498 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 2.443e-05 Time for diagonalization 0.385 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.180 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:3.593,1.2795,-1.1726;3.5648,-.0938,.155;2.243,-1.0347,.2066;3.6366,.3547,1.6794;4.6946,-1.2089,.0705;-5.6949,-.0021,-.3724;-4.8044,-1.9485,-.9932;-1.0723,-.6819,-.0893;-1.8729,1.4342,.6213;.0499,-1.3903,-.2298;-.8561,.5894,.4239;-3.3631,-.2521,-.1937;-2.3027,-1.0983,-.3895;-3.0908,1.0613,.3319;.9818,-.5687,.2042;.5024,.6799,.6298;-4.145,2.0948,.5883;-4.6789,-.8311,-.5632;4.477,1.4395,2.1004;5.27,-1.6226,-1.1764;-7.0065,-.4706,-.7008;3.6482,2.6683,2.3885;4.3157,-2.4365,-2.0191;-7.9748,.6541,-.4209;-2.4025,-2.1011,-.7797;1.0447,1.5231,1.0166;-3.6587,2.9862,.9751;-4.6876,2.3561,-.3191;-4.8816,1.7534,1.3142;5.2343,1.6608,1.3439;4.9923,1.0883,2.9945;6.141,-2.2127,-.8941;5.6171,-.743,-1.7237;-7.0405,-.769,-1.7507;-7.2431,-1.3533,-.1029;3.1853,3.0479,1.4777;4.2848,3.4556,2.7938;2.8687,2.4568,3.1207;3.4808,-1.8356,-2.3787;3.9176,-3.2858,-1.4655;4.8457,-2.8185,-2.8921;-8.9877,.3299,-.6582;-7.9565,.9481,.6282;-7.7563,1.5326,-1.0275; 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:3.593,1.2795,-1.1726;3.5648,-.0938,.155;2.243,-1.0347,.2066;3.6366,.3547,1.6794;4.6946,-1.2089,.0705;-5.6949,-.0021,-.3724;-4.8044,-1.9485,-.9932;-1.0723,-.6819,-.0893;-1.8729,1.4342,.6212;.0499,-1.3903,-.2298;-.8561,.5894,.4239;-3.3631,-.2521,-.1937;-2.3027,-1.0983,-.3895;-3.0908,1.0613,.3319;.9818,-.5687,.2042;.5024,.6799,.6298;-4.145,2.0948,.5883;-4.6789,-.8311,-.5632;4.477,1.4395,2.1004;5.27,-1.6226,-1.1764;-7.0065,-.4706,-.7008;3.6482,2.6683,2.3885;4.3157,-2.4365,-2.0191;-7.9748,.6541,-.4209;-2.4025,-2.1011,-.7797;1.0447,1.5231,1.0166;-3.6587,2.9862,.9751;-4.6876,2.3561,-.3191;-4.8816,1.7534,1.3142;5.2343,1.6608,1.3439;4.9923,1.0883,2.9945;6.141,-2.2127,-.8941;5.6171,-.743,-1.7237;-7.0405,-.769,-1.7507;-7.2431,-1.3533,-.1029;3.1853,3.0479,1.4777;4.2848,3.4556,2.7938;2.8687,2.4568,3.1207;3.4808,-1.8356,-2.3788;3.9176,-3.2858,-1.4655;4.8457,-2.8185,-2.8921;-8.9877,.3299,-.6582;-7.9565,.9481,.6282;-7.7563,1.5326,-1.0275; -1825.68836705 2446.73401675 -4272.42238380 -7369.51594313 3097.09355933 -3645.45171726 1819.76335021 2.00325593 97.999910411729 97.999910411729 195.999820823458 -138.293284664105 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 -2419.3045 -2103.4357 -524.9176 -524.9033 -524.4575 -524.4369 -523.0483 -395.5538 -393.0342 -392.7139 -283.5669 -282.4513 -281.9127 -281.8887 -281.7722 -281.5226 -281.5200 -281.4011 -280.6602 -279.8277 -279.6340 -279.6334 -279.5821 -279.4512 -217.8906 -184.6477 -162.1986 -162.0445 -162.0371 -134.3982 -134.3776 -134.3380 -33.8781 -33.7201 -33.0402 -32.1492 -31.7280 -31.2321 -29.5414 -27.3723 -25.6761 -24.8668 -24.6469 -24.2121 -23.9639 -23.3208 -23.0173 -21.9201 -21.2099 -20.8687 -20.4967 -20.3115 -20.1844 -19.0486 -18.4038 -18.2070 -17.8668 -17.1590 -16.9596 -16.8646 -16.6351 -16.3459 -16.2986 -16.2486 -15.8843 -15.6312 -15.2392 -14.9875 -14.8661 -14.8133 -14.5958 -14.4503 -14.2512 -14.0902 -13.8772 -13.6373 -13.6159 -13.3720 -13.2818 -13.2407 -12.9688 -12.8523 -12.6126 -12.4619 -12.3372 -12.0330 -11.7244 -11.6420 -11.5663 -11.5309 -11.2144 -11.1625 -10.7310 -9.9713 -9.4692 -9.3296 -9.0885 -8.5385 0.2639 0.8335 2.8142 3.0498 3.1478 3.4542 3.4999 3.7315 3.7581 3.7852 3.9942 4.0997 4.1730 4.3524 4.4588 4.5540 4.6603 4.7034 4.8684 5.0633 5.1238 5.1650 5.1919 5.2752 5.4162 5.4203 5.5029 5.7238 5.8016 5.9067 5.9117 6.1483 6.2901 6.4744 6.5406 6.6132 6.7410 6.8560 7.0970 7.2382 7.4106 7.5537 7.7774 7.8470 7.9318 8.0376 8.0994 8.2809 8.3208 8.3330 8.4162 8.4797 8.6056 8.6577 8.7773 8.8801 9.1971 9.2243 9.3510 9.5082 9.5241 9.5753 9.8135 9.9314 10.0226 10.1699 10.3970 10.5304 10.6300 10.9011 11.1529 11.2460 11.3640 11.6429 11.7449 11.8002 11.9647 12.0919 12.1733 12.2253 12.4134 12.4823 12.5648 12.5903 12.8306 13.0794 13.1285 13.2338 13.2737 13.3893 13.4382 13.4428 13.5659 13.5674 13.6601 13.8253 13.9217 13.9574 14.1058 14.2159 14.3061 14.3341 14.5125 14.5829 14.6698 14.7327 14.8110 14.8592 14.9137 15.0377 15.0979 15.1507 15.2983 15.4387 15.4733 15.6714 15.7356 15.9465 16.0053 16.0627 16.1308 16.1984 16.3906 16.5885 16.6336 16.8946 16.9333 17.2279 17.4024 17.4220 17.6403 17.9763 18.0269 18.1086 18.2833 18.3092 18.4242 18.8017 18.8753 19.0353 19.1024 19.1787 19.4198 19.4613 19.5315 19.8442 19.9707 20.0597 20.1328 20.2431 20.5237 20.5312 20.6310 20.8325 20.9680 21.3709 21.5041 21.6562 21.7673 21.9517 22.0078 22.2581 22.3820 22.6962 22.7760 22.9421 23.0555 23.1252 23.2994 23.3288 23.7142 23.7656 23.9185 24.0423 24.0477 24.3698 24.4704 24.6165 24.7539 24.9843 25.0851 25.1718 25.2292 25.3564 25.8261 26.0174 26.1342 26.1778 26.3024 26.4692 26.6459 26.7270 26.8581 27.0206 27.2191 27.2948 27.5379 27.5547 27.6536 27.6989 27.7978 27.9896 28.1265 28.2056 28.3591 28.5677 28.7652 28.9404 28.9970 29.2894 29.4553 29.5963 29.7525 29.8829 30.0346 30.2263 30.3898 30.5301 30.6232 30.8631 30.9646 31.0027 31.1503 31.4168 31.6204 31.7000 31.8377 31.9085 32.2356 32.5297 32.7188 32.7309 32.9651 33.1225 33.2361 33.3650 33.4081 33.7094 33.8368 33.9170 34.2289 34.2829 34.3322 34.5464 34.6002 34.7676 34.8912 35.2796 35.4004 35.5252 35.7546 35.8127 35.9794 36.0193 36.4304 36.8528 36.9543 37.1711 37.4101 37.4846 37.6430 37.7773 37.8230 38.1323 38.4404 38.5837 38.6838 39.0871 39.5702 39.6684 39.8495 39.9682 40.0717 40.2899 40.3732 40.4236 40.5756 40.6376 40.7260 40.8477 40.8820 40.9304 41.1191 41.2726 41.2936 41.3989 41.5064 41.6302 41.8206 41.8825 41.9956 42.1004 42.3890 42.4528 42.5477 42.7831 42.8299 42.8680 43.0804 43.1927 43.2103 43.3478 43.5325 43.6038 43.8822 44.0463 44.0942 44.3203 44.4052 44.5400 44.7220 44.9083 45.0658 45.2137 45.2473 45.3434 45.5728 45.6297 45.7046 45.8367 46.0006 46.0819 46.1839 46.2726 46.5217 46.6728 47.0190 47.0835 47.4242 47.5229 47.6758 47.7848 48.0878 48.1199 48.2972 48.5803 48.8434 49.3622 49.3841 49.8040 49.8975 50.0053 50.0830 50.5747 50.6119 50.7419 51.2217 51.5279 51.5632 51.8118 51.8945 52.2894 52.4360 52.8022 52.9342 53.2625 53.5842 53.6388 54.0089 54.3758 54.6861 54.7257 54.9793 55.2226 55.7094 56.0047 56.1291 56.4360 56.5940 56.8195 57.0422 57.1327 57.3578 57.5450 57.7407 57.8309 58.0510 58.2431 58.3183 58.4864 58.7596 58.9011 59.0942 59.2734 59.6895 59.8786 60.3335 60.5098 60.6514 60.6705 61.0254 61.6960 61.8968 62.2890 62.4524 62.5698 62.8234 63.0034 63.2574 63.7512 63.8337 64.1800 64.3125 64.4410 64.8266 65.1552 65.5114 65.7975 65.8615 65.9932 66.5532 66.6386 66.8442 67.1075 67.1794 67.4229 67.8869 68.1259 68.4278 68.8054 68.9444 69.1244 69.1735 69.5103 70.3773 70.4763 70.5365 70.6585 70.8599 71.0185 71.2753 71.4149 71.4888 71.6715 71.9920 72.0766 72.3352 72.5763 72.6534 72.9975 73.0558 73.3640 73.7382 73.9813 74.0608 74.4229 74.6712 74.8235 74.9503 75.2540 75.4368 75.6292 75.9778 76.2983 76.4688 76.7684 76.8862 76.9317 77.2253 77.5544 77.5837 77.6985 78.0284 78.2448 78.5746 78.8234 78.8643 78.9872 79.0794 79.2005 79.2449 79.6689 79.7911 80.1524 80.2445 80.3801 80.5253 80.7049 80.7394 80.8416 80.9948 81.0889 81.2195 81.2542 81.5570 81.6828 81.9030 82.1936 82.4547 82.6979 82.8486 82.9318 83.0222 83.1813 83.3321 83.4831 83.6709 83.7510 83.9135 83.9709 84.0045 84.1532 84.5035 84.7551 84.8030 84.8724 85.0602 85.2944 85.5141 85.6719 85.8196 86.0470 86.1521 86.2294 86.3289 86.4982 86.5505 86.7886 86.8444 86.9645 87.0247 87.2183 87.3345 87.4964 87.7886 87.9503 88.0680 88.1574 88.2659 88.4870 88.6633 89.0280 89.1363 89.2577 89.3362 89.4475 89.4759 89.6601 89.8700 90.0128 90.0422 90.1619 90.3298 90.7657 90.8870 91.0749 91.2211 91.4403 91.6904 91.9793 92.1911 92.3079 92.4360 92.5580 92.6585 92.8412 92.9734 93.1806 93.5296 93.7612 93.8101 94.0434 94.1019 94.2607 94.4903 94.5167 94.6437 94.9453 95.2830 95.3604 95.4753 95.5809 95.8039 96.0763 96.3503 96.6168 96.6806 97.0822 97.1791 97.3897 97.4877 97.7435 97.8108 97.9055 98.3141 98.4163 98.5070 98.6610 99.1724 99.2741 99.6461 99.6811 100.0234 100.1621 100.4225 100.4622 100.4922 100.6985 100.7981 100.8669 100.9910 101.2036 101.4018 101.6949 101.8137 102.3595 102.4585 102.4884 102.8569 103.0423 103.1929 103.7704 103.9301 104.0154 104.6697 104.8372 104.9429 105.0382 105.0738 105.3604 105.4085 105.7220 105.8046 106.0423 106.2128 106.4610 106.6147 106.7040 106.7689 106.9039 107.0276 107.1549 107.4137 107.6833 107.7763 107.9257 108.3274 108.4849 108.6135 108.6821 108.7963 108.8469 109.0791 109.5374 109.6475 109.9799 110.1184 110.3138 110.5108 110.7888 110.8412 110.9219 111.0117 111.3503 111.3847 111.6168 111.7615 112.0776 112.2996 112.3551 112.7068 112.7263 112.7912 113.0468 113.2513 113.3359 113.5525 113.6471 113.7029 113.8194 113.9166 114.0626 114.4133 114.5556 114.5855 114.6645 114.7905 115.0606 115.1753 115.2501 115.2694 116.1115 116.4805 116.8385 117.1826 117.2969 117.4162 117.5566 117.9233 118.3449 118.3996 118.6872 118.8565 119.0027 119.1993 119.3482 119.5014 119.5110 119.6706 119.9530 120.2680 120.9372 120.9918 121.1767 121.3756 121.5545 121.7538 122.1677 122.3676 122.5454 122.9726 123.0871 123.5234 123.5478 123.9432 124.6675 125.1214 125.7714 126.0683 126.3655 126.4545 126.8697 126.9257 126.9696 127.0602 127.6207 127.9782 128.3397 128.6066 128.6374 128.9466 129.1437 129.1593 129.6822 130.3204 130.3756 131.0289 131.2180 131.7198 132.3802 132.6823 132.9019 133.1124 133.2443 133.2980 133.4395 133.4969 133.6825 133.8371 133.9714 134.0582 134.2629 134.3438 134.4305 134.6165 134.8306 134.9684 135.0122 135.8078 136.0112 136.1678 136.5474 137.6103 137.7707 137.9835 138.1589 138.3726 138.6519 139.2173 139.4659 139.7463 140.1126 140.2223 141.0503 141.2381 141.6633 141.7511 142.2725 142.4246 142.7303 142.7733 142.9803 143.0681 143.1549 143.3693 143.5964 143.6800 143.8176 143.8976 144.0092 144.5105 144.5667 144.6731 144.7595 145.0246 145.9404 146.3192 146.6523 146.8793 147.1343 147.1364 147.2961 147.4697 147.6306 147.6775 147.9515 148.0117 148.0380 148.0577 148.1720 148.2319 148.3916 148.8018 148.9349 149.0852 149.5358 149.8604 149.9356 150.2349 150.3651 150.5334 150.6115 150.7316 150.9396 151.1952 151.2975 151.8349 152.2052 152.3172 152.3964 152.5596 152.6524 153.1910 153.3922 153.4339 153.7426 153.9405 154.1423 154.8272 154.9834 155.4281 155.5749 155.9962 156.1332 156.4275 156.6657 156.7367 156.8393 156.9107 157.4532 157.7029 157.7598 157.9037 158.0053 158.8240 159.3593 159.9624 160.9254 161.5522 161.9367 161.9790 162.5044 162.7556 162.8770 163.5060 164.6664 165.1430 167.3863 167.6700 168.1688 168.2963 168.8067 169.4271 171.5015 171.9299 172.1058 172.5305 173.2814 173.8015 175.4356 175.9456 177.8008 179.1952 179.4272 179.7111 181.9554 182.1841 182.5697 182.7495 184.1257 184.4294 186.3031 186.7898 187.2665 187.5268 187.6608 187.7103 188.0143 188.4702 188.9605 190.1279 190.6241 191.2794 191.7912 192.0206 192.8861 194.6795 196.1084 196.6162 197.4199 198.6737 199.0041 199.3504 200.5935 202.7351 203.2729 206.3830 207.0089 216.5710 228.8698 231.9413 247.4423 248.8090 259.3035 444.7021 523.5103 627.2494 632.3192 633.2827 636.3957 636.6510 637.4457 639.1103 641.6713 642.9964 646.0964 646.3796 646.4827 646.5501 651.4131 883.5203 891.0678 903.6612 1198.1289 1203.5985 1204.2825 1207.1053 1211.1092 -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 -0.379321 0.695101 -0.281347 -0.317940 -0.317047 -0.273662 -0.377016 0.149787 -0.284304 -0.318337 0.138759 -0.150181 0.064129 0.153460 0.295241 -0.227870 -0.254292 0.424703 0.030991 0.011940 0.023112 -0.250324 -0.225432 -0.238849 0.155757 0.117874 0.109073 0.093565 0.092219 0.081346 0.096172 0.095332 0.091392 0.092231 0.092354 0.086281 0.091851 0.092329 0.087224 0.093802 0.082348 0.088949 0.084216 0.084385 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 16.3793 14.3049 8.2813 8.3179 8.3170 8.2737 8.3770 6.8502 7.2843 7.3183 5.8612 6.1502 5.9359 5.8465 5.7048 6.2279 6.2543 5.5753 5.9690 5.9881 5.9769 6.2503 6.2254 6.2388 0.8442 0.8821 0.8909 0.9064 0.9078 0.9187 0.9038 0.9047 0.9086 0.9078 0.9076 0.9137 0.9081 0.9077 0.9128 0.9062 0.9177 0.9111 0.9158 0.9156 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 -0.3793 0.6951 -0.2813 -0.3179 -0.3170 -0.2737 -0.3770 0.1498 -0.2843 -0.3183 0.1388 -0.1502 0.0641 0.1535 0.2952 -0.2279 -0.2543 0.4247 0.0310 0.0119 0.0231 -0.2503 -0.2254 -0.2388 0.1558 0.1179 0.1091 0.0936 0.0922 0.0813 0.0962 0.0953 0.0914 0.0922 0.0924 0.0863 0.0919 0.0923 0.0872 0.0938 0.0823 0.0889 0.0842 0.0844 2.0378 5.5354 2.1913 2.1164 2.1445 2.1353 2.1327 3.4179 3.1606 2.7899 4.2261 3.7169 4.0354 3.8655 4.1467 3.9803 3.9144 4.1679 3.8898 3.8931 3.8774 3.9025 3.8863 3.9509 1.0327 1.0226 1.0241 1.0056 1.0055 1.0116 0.9960 0.9915 1.0123 0.9991 0.9986 1.0158 1.0145 1.0013 1.0196 1.0074 1.0101 1.0099 1.0042 1.0043 2.0378 5.5354 2.1913 2.1164 2.1445 2.1353 2.1327 3.4179 3.1606 2.7899 4.2261 3.7169 4.0354 3.8655 4.1467 3.9803 3.9144 4.1679 3.8898 3.8931 3.8774 3.9025 3.8863 3.9509 1.0327 1.0226 1.0241 1.0056 1.0055 1.0116 0.9960 0.9915 1.0123 0.9991 0.9986 1.0158 1.0145 1.0013 1.0196 1.0074 1.0101 1.0099 1.0042 1.0043 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.8689 1.0744 1.1797 1.2225 1.0777 0.8821 0.8883 1.2135 0.8757 1.9749 0.9709 1.0842 1.2906 1.3788 1.6429 1.5768 1.5313 1.5606 1.1351 0.9953 0.9361 0.9508 1.3674 0.9301 1.0038 0.9809 0.9797 0.9604 0.9878 0.9831 0.9600 0.9806 0.9955 0.9708 0.9858 0.9858 0.9847 0.9852 0.9883 0.9796 0.9841 0.9831 0.9899 0.9894 0.9894 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 -0.020198341 -1825.708565390086 -12.05463 11.49698 -0.55765 7.57059 -7.05075 0.51983 1.61752 -1.16341 0.45410 0.88736 2.25549