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:4.7867,1.6924,-.1539;3.4045,.4764,.339;1.9426,1.1778,.3713;3.4591,-.1688,1.7941;3.2094,-.815,-.5821;-5.0437,1.0223,-1.0067;-5.8186,-.8985,-.1702;-1.2859,.3423,.0831;-1.8299,-1.7434,1.0712;-.261,1.1667,-.1413;-.923,-.8086,.7677;-3.4997,-.3839,.0208;-2.5517,.5573,-.2831;-3.0767,-1.5677,.7258;.7568,.5431,.415;.4303,-.6919,.9973;-4.018,-2.6657,1.1091;-4.9052,-.1465,-.3812;4.6994,-.4083,2.4723;3.4584,-.774,-1.9947;-6.3459,1.3871,-1.4745;5.4896,-1.545,1.8636;2.4268,.0292,-2.7552;-6.6696,.7563,-2.8118;-2.7463,1.4816,-.8059;1.0651,-1.3889,1.513;-3.4517,-3.4396,1.6203;-4.8089,-2.3082,1.767;-4.5112,-3.0982,.2399;4.4137,-.6361,3.4982;5.2878,.5121,2.4799;3.4463,-1.8172,-2.3078;4.4611,-.377,-2.1707;-7.0994,1.1305,-.729;-6.3104,2.4722,-1.5599;5.8506,-1.2932,.8667;4.8959,-2.4562,1.8003;6.3612,-1.7515,2.4852;2.4719,1.0893,-2.5062;1.4161,-.3298,-2.5636;2.6189,-.0631,-3.8245;-6.7491,-.327,-2.7392;-7.6279,1.1358,-3.1678;-5.9165,1.0034,-3.5598; 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 2466.6805363230 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 2.309e-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 0.187 sec Total time needed 0.578 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:4.7867,1.6924,-.1539;3.4045,.4764,.339;1.9426,1.1778,.3713;3.4591,-.1688,1.7941;3.2094,-.815,-.5821;-5.0437,1.0223,-1.0067;-5.8186,-.8985,-.1702;-1.2859,.3423,.0831;-1.8299,-1.7434,1.0712;-.261,1.1667,-.1413;-.923,-.8086,.7677;-3.4997,-.3839,.0208;-2.5517,.5573,-.2831;-3.0767,-1.5677,.7258;.7568,.5431,.415;.4303,-.6919,.9973;-4.018,-2.6657,1.1091;-4.9052,-.1465,-.3812;4.6994,-.4083,2.4723;3.4584,-.774,-1.9947;-6.3459,1.3871,-1.4745;5.4896,-1.545,1.8636;2.4268,.0292,-2.7552;-6.6696,.7563,-2.8118;-2.7463,1.4816,-.8059;1.0651,-1.3889,1.513;-3.4517,-3.4396,1.6203;-4.8089,-2.3082,1.767;-4.5112,-3.0982,.2399;4.4137,-.6361,3.4982;5.2878,.5121,2.4799;3.4463,-1.8172,-2.3078;4.4611,-.377,-2.1707;-7.0994,1.1305,-.729;-6.3104,2.4722,-1.5599;5.8506,-1.2932,.8667;4.8959,-2.4562,1.8003;6.3612,-1.7515,2.4852;2.4719,1.0893,-2.5062;1.4161,-.3298,-2.5636;2.6189,-.0631,-3.8245;-6.7491,-.327,-2.7392;-7.6279,1.1358,-3.1678;-5.9165,1.0034,-3.5598; 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:4.7867,1.6924,-.1539;3.4045,.4764,.339;1.9426,1.1778,.3713;3.4591,-.1688,1.7941;3.2094,-.815,-.5821;-5.0437,1.0223,-1.0067;-5.8186,-.8985,-.1702;-1.2859,.3423,.0831;-1.8299,-1.7434,1.0712;-.261,1.1667,-.1413;-.923,-.8086,.7677;-3.4997,-.3839,.0208;-2.5517,.5573,-.2831;-3.0767,-1.5677,.7258;.7568,.5431,.415;.4303,-.6919,.9973;-4.018,-2.6657,1.1091;-4.9052,-.1465,-.3812;4.6994,-.4083,2.4723;3.4584,-.774,-1.9947;-6.3459,1.3871,-1.4745;5.4896,-1.545,1.8636;2.4268,.0292,-2.7552;-6.6696,.7563,-2.8118;-2.7463,1.4816,-.8059;1.0651,-1.3889,1.513;-3.4517,-3.4396,1.6203;-4.8089,-2.3082,1.767;-4.5112,-3.0982,.2399;4.4137,-.6361,3.4982;5.2878,.5121,2.4799;3.4463,-1.8172,-2.3078;4.4611,-.377,-2.1707;-7.0994,1.1305,-.729;-6.3104,2.4722,-1.5599;5.8506,-1.2932,.8667;4.8959,-2.4562,1.8003;6.3612,-1.7515,2.4852;2.4719,1.0893,-2.5062;1.4161,-.3298,-2.5636;2.6189,-.0631,-3.8245;-6.7491,-.327,-2.7392;-7.6279,1.1358,-3.1678;-5.9165,1.0034,-3.5598; -1825.68800358 2466.68053632 -4292.36853990 -7409.20460999 3116.83607008 -3645.44019535 1819.75219177 2.00326188 98.000067359884 98.000067359884 196.000134719767 -138.293207878954 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 -2419.2966 -2103.4588 -524.8922 -524.8864 -524.4802 -524.4582 -523.1832 -395.6400 -393.1274 -392.7661 -283.6584 -282.5257 -282.0667 -281.9753 -281.7860 -281.5144 -281.4895 -281.4523 -280.7554 -279.7209 -279.6998 -279.6124 -279.5414 -279.5030 -217.8816 -184.6664 -162.1911 -162.0325 -162.0292 -134.4265 -134.3913 -134.3527 -33.8701 -33.7443 -33.0968 -32.1377 -31.7295 -31.3105 -29.5968 -27.4849 -25.7197 -24.9430 -24.6030 -24.1610 -24.0081 -23.3750 -23.0562 -21.8062 -21.2605 -21.2257 -20.5256 -20.4309 -20.1387 -18.9787 -18.5178 -17.9443 -17.7797 -17.2698 -17.0240 -16.8168 -16.7740 -16.3391 -16.1787 -16.1223 -16.0243 -15.8044 -15.4880 -15.1589 -14.9302 -14.7396 -14.7199 -14.3729 -14.2174 -14.0831 -13.9550 -13.7115 -13.5283 -13.4012 -13.2657 -13.2174 -13.0941 -12.8701 -12.7628 -12.4986 -12.2037 -12.0983 -11.8102 -11.6344 -11.5670 -11.5053 -11.2543 -11.1240 -10.6049 -10.0983 -9.4737 -9.3186 -9.1588 -8.6761 0.1412 0.7927 2.8903 3.0725 3.1446 3.3665 3.5497 3.5582 3.6790 3.7669 3.9658 4.1065 4.2834 4.3309 4.3772 4.5121 4.5501 4.7349 4.8249 4.8898 5.0767 5.1592 5.3095 5.3687 5.3875 5.4434 5.5523 5.7044 5.7250 5.8098 5.8695 5.9986 6.0674 6.2840 6.5633 6.6137 6.9369 7.0397 7.1138 7.2668 7.3099 7.4778 7.6933 7.8351 7.9181 8.0595 8.1823 8.2577 8.2929 8.3314 8.3735 8.4655 8.5897 8.7000 8.7593 8.9458 9.1043 9.1741 9.2720 9.4750 9.5591 9.6071 9.7082 9.8620 9.9499 10.0240 10.3397 10.4049 10.6092 10.6674 10.9501 10.9609 11.2099 11.3676 11.5294 11.8196 11.9802 12.0693 12.2130 12.2415 12.3940 12.6524 12.7483 12.8072 12.9159 13.0122 13.1292 13.1920 13.2142 13.3310 13.3943 13.4674 13.5442 13.6103 13.6798 13.7679 13.8164 13.8482 13.9049 14.0084 14.0379 14.2099 14.3903 14.4089 14.5252 14.5998 14.7127 14.8737 14.9348 15.0807 15.1193 15.1951 15.2892 15.3727 15.5281 15.6061 15.6602 15.7720 15.8549 15.9418 16.2234 16.2636 16.2952 16.4213 16.4889 16.7209 16.9540 17.1266 17.2049 17.4341 17.6325 17.6539 17.8931 18.0789 18.3536 18.3985 18.5947 18.6998 18.7794 18.8942 18.9291 19.2631 19.2740 19.3554 19.5415 19.7702 19.8409 20.0200 20.3443 20.3679 20.5674 20.6886 20.9466 20.9674 21.0587 21.2845 21.5128 21.6881 21.9450 22.0318 22.2517 22.2658 22.3947 22.5071 22.6047 23.0720 23.1739 23.2536 23.4136 23.5284 23.6339 23.7704 23.9774 24.0709 24.2537 24.3215 24.4616 24.5688 24.6497 24.8218 25.2362 25.2594 25.4784 25.7609 25.9903 26.0045 26.1657 26.3122 26.4169 26.5798 26.8539 26.9094 27.0641 27.2405 27.2604 27.5267 27.5726 27.7446 27.8599 28.0336 28.0818 28.1850 28.2903 28.3482 28.4494 28.7579 28.8090 28.9415 29.1613 29.2775 29.4353 29.6468 29.7979 29.9026 29.9358 30.3153 30.6069 30.7294 30.7814 31.0777 31.1811 31.3635 31.4142 31.4896 31.7683 31.8114 32.0026 32.1517 32.2597 32.3985 32.5198 32.7718 32.9810 33.1114 33.1205 33.3464 33.4186 33.6713 33.7641 33.9578 34.1710 34.2745 34.4417 34.7112 34.7377 34.9910 35.0357 35.2194 35.3653 35.5472 35.8146 35.9675 35.9710 36.1691 36.4081 36.8228 36.9712 37.1822 37.2744 37.4664 37.6187 37.7374 38.0470 38.2164 38.3658 38.6803 38.8434 38.9905 39.4416 39.4713 39.7086 39.8325 40.0122 40.1946 40.2544 40.3811 40.5071 40.6182 40.7478 40.7595 40.8582 40.9541 41.0423 41.1887 41.3196 41.3912 41.6789 41.9006 41.9865 42.0937 42.1992 42.2614 42.2944 42.3944 42.4980 42.6120 42.8238 42.9294 42.9756 43.1633 43.2249 43.3236 43.6244 43.7229 43.9353 44.0149 44.0961 44.2802 44.5117 44.5484 44.6839 44.8309 44.9373 45.0929 45.1445 45.3288 45.3607 45.6571 45.7111 45.8636 45.8894 46.0883 46.2409 46.3036 46.3990 46.5504 46.9201 46.9621 47.0606 47.3362 47.3695 47.5653 47.8353 47.9591 48.3436 48.6012 48.8660 49.1553 49.4396 49.6746 49.7189 50.1228 50.2112 50.3662 50.5683 50.7483 51.1063 51.1913 51.4640 51.7606 51.8466 52.0161 52.4880 52.5666 53.0486 53.1413 53.3148 53.6520 53.9193 54.2040 54.4992 54.8547 55.0577 55.3045 55.5575 55.6314 55.7361 56.2429 56.5469 56.7221 56.8259 57.0326 57.2069 57.4106 57.6276 58.1487 58.2520 58.4200 58.5690 58.6497 58.9378 59.0653 59.6093 59.6242 59.7944 59.9013 59.9899 60.4399 60.7676 61.0191 61.1385 61.6219 61.8523 62.1005 62.3707 62.5190 62.7403 63.1686 63.4691 63.6535 64.0595 64.1956 64.3286 64.7049 65.0877 65.2644 65.5749 65.6947 65.9810 66.4069 66.4416 66.5797 66.7601 66.9151 67.2652 67.5965 68.2734 68.4946 68.7011 68.8790 69.1184 69.4214 69.6062 69.8774 70.2876 70.2971 70.6241 70.7005 71.0476 71.2372 71.5268 71.5991 71.6451 71.9351 72.2354 72.4058 72.4697 72.8555 73.0194 73.2395 73.2639 73.6014 73.6708 73.8445 74.0364 74.0810 74.2314 74.5754 74.8082 75.0162 75.4063 75.6149 75.9190 76.0344 76.3648 76.5494 76.8887 76.9847 77.1459 77.6585 77.7777 77.9844 78.1627 78.2416 78.5269 78.7348 78.9042 78.9821 79.1707 79.3389 79.5370 79.7267 79.8492 79.8746 80.1362 80.2845 80.5686 80.6038 80.7280 80.9144 80.9700 81.1107 81.1794 81.4761 81.5810 81.8136 82.1649 82.2095 82.3840 82.5869 82.7146 82.9059 83.1332 83.2165 83.2990 83.4608 83.5877 83.7050 83.9434 84.1261 84.1983 84.3853 84.5426 84.8139 85.0016 85.2143 85.2602 85.4409 85.6153 85.7581 85.8090 85.9086 86.1162 86.2176 86.4829 86.5161 86.6551 86.8336 86.9402 86.9986 87.0489 87.2389 87.4660 87.5713 87.7704 88.0338 88.1903 88.2520 88.3147 88.5468 88.7233 88.7382 88.9688 89.0195 89.2546 89.5706 89.7090 89.9206 89.9428 90.2252 90.3965 90.5218 90.5929 90.7603 90.8027 91.1349 91.2319 91.4292 91.6159 91.8001 91.8404 92.1295 92.2554 92.4264 92.7380 92.9901 93.1931 93.3343 93.4899 93.6295 93.8261 93.8906 94.1660 94.3101 94.4249 94.5628 94.7502 95.1423 95.2773 95.4441 95.6474 95.8624 95.9366 96.1391 96.3357 96.5227 97.0573 97.2078 97.2763 97.4097 97.6276 97.7271 97.9364 97.9935 98.3804 98.4716 98.7848 98.9654 99.1765 99.3324 99.4662 99.5796 99.8343 99.9893 100.1691 100.3269 100.4251 100.5274 100.6320 100.7973 101.2225 101.3280 101.4000 101.8214 102.0827 102.1797 102.3565 102.4611 102.5492 102.9399 103.0916 103.3124 103.5435 103.8421 104.2681 104.5926 104.8900 105.0968 105.1252 105.3186 105.3754 105.6666 105.7231 106.0762 106.1548 106.3227 106.3387 106.5698 106.6280 106.7231 106.8742 107.1633 107.3845 107.8588 107.9637 107.9712 108.4014 108.6228 108.6299 108.7691 108.8511 108.9391 109.0599 109.3563 109.6469 110.0975 110.1374 110.3298 110.6166 110.6960 110.8545 111.0305 111.1457 111.3615 111.4479 111.7711 111.8150 111.8561 111.9950 112.1151 112.2176 112.6034 112.7080 112.8409 113.1223 113.2583 113.4548 113.5541 113.6499 113.7295 113.9823 114.0732 114.4076 114.4218 114.6213 114.7228 114.9080 115.0770 115.1954 115.5002 115.8204 116.2249 116.3344 116.7465 117.1094 117.2037 117.3511 117.5557 117.6197 118.0968 118.2304 118.4274 118.6589 118.7647 118.9057 119.2482 119.2959 119.5477 119.6823 120.0008 120.4310 120.8583 120.9497 121.0907 121.1511 121.5342 122.2017 122.3012 122.3908 122.4531 122.8720 123.2484 123.4673 123.5400 123.8319 124.5245 125.1999 125.7336 125.9761 126.3368 126.4032 126.6707 126.7365 126.8423 127.7168 127.9220 128.0541 128.1138 128.4714 128.6163 128.6883 129.0995 129.1745 129.2698 130.0191 130.1090 130.3937 131.2591 131.4516 131.8265 132.7304 132.9706 133.0262 133.2040 133.3495 133.5158 133.6751 133.7211 133.9037 134.0157 134.1145 134.2000 134.3706 134.6921 134.8344 134.8789 135.0894 135.1673 136.3195 136.3947 136.5993 137.4406 137.5540 137.7738 137.8952 138.0300 138.2685 138.3865 139.2465 139.3707 139.9033 140.1147 140.2007 140.7837 140.8840 141.3076 141.6947 141.7743 142.2094 142.4447 142.5132 142.6489 142.8651 143.4210 143.5044 143.5071 143.7107 143.7669 143.9614 144.1084 144.2056 144.4571 144.5847 145.1581 145.6538 146.0434 146.1683 146.5687 146.8676 147.1254 147.2185 147.4443 147.5231 147.7328 147.9889 148.0248 148.0484 148.2129 148.2281 148.3307 148.3800 148.6134 148.6853 148.9002 149.5536 149.6569 149.7441 149.9832 150.0949 150.1251 150.5618 150.6728 150.7760 151.0442 151.2387 151.3455 151.8068 151.9788 152.0749 152.2543 152.4845 152.9119 152.9430 153.3322 153.3638 153.6586 153.7868 154.3825 154.6506 154.8693 155.2193 155.6758 155.7285 156.0496 156.3183 156.5835 156.6104 156.6795 156.8918 157.3262 157.5950 157.7763 157.9269 158.1126 158.7112 159.1856 160.4237 161.0568 161.4330 161.5579 161.7337 162.5233 162.8118 163.0081 163.2503 164.4354 164.7757 166.1188 167.5237 167.9898 168.3305 168.7017 169.3331 172.1677 172.3445 172.5032 172.9303 173.0299 173.3347 176.1497 177.0450 177.6301 178.3851 179.5952 179.8514 181.9645 182.6066 182.9047 183.3721 184.0998 184.3001 185.4620 185.9586 186.5496 186.8343 187.3596 187.7744 188.0577 188.3713 189.3688 189.7049 190.6290 191.5527 192.5537 192.8853 193.4386 194.2262 196.2643 196.5489 197.3266 197.9016 199.1632 200.0898 200.7700 201.9417 203.0545 205.3555 207.0525 216.7833 229.6841 231.1746 247.1435 248.1680 260.4011 445.2315 527.2169 626.9865 632.2542 634.1717 636.3840 636.7841 637.4834 638.9593 639.7427 642.8137 645.8194 646.3363 646.5366 646.7880 651.1243 883.9136 890.8980 903.8853 1199.4245 1203.3342 1204.5433 1207.7162 1209.5271 -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 -0.355688 0.663205 -0.268768 -0.306183 -0.306825 -0.284140 -0.377037 0.162021 -0.282036 -0.319337 0.149451 -0.146274 0.039950 0.139436 0.203746 -0.212070 -0.231436 0.442632 -0.002934 0.013822 0.030911 -0.219765 -0.237842 -0.251366 0.153738 0.136710 0.103237 0.096928 0.095471 0.095131 0.097100 0.096633 0.094400 0.089697 0.097473 0.081077 0.088493 0.085416 0.100661 0.084408 0.091933 0.100332 0.084501 0.083188 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 16.3557 14.3368 8.2688 8.3062 8.3068 8.2841 8.3770 6.8380 7.2820 7.3193 5.8505 6.1463 5.9600 5.8606 5.7963 6.2121 6.2314 5.5574 6.0029 5.9862 5.9691 6.2198 6.2378 6.2514 0.8463 0.8633 0.8968 0.9031 0.9045 0.9049 0.9029 0.9034 0.9056 0.9103 0.9025 0.9189 0.9115 0.9146 0.8993 0.9156 0.9081 0.8997 0.9155 0.9168 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 -0.3557 0.6632 -0.2688 -0.3062 -0.3068 -0.2841 -0.3770 0.1620 -0.2820 -0.3193 0.1495 -0.1463 0.0400 0.1394 0.2037 -0.2121 -0.2314 0.4426 -0.0029 0.0138 0.0309 -0.2198 -0.2378 -0.2514 0.1537 0.1367 0.1032 0.0969 0.0955 0.0951 0.0971 0.0966 0.0944 0.0897 0.0975 0.0811 0.0885 0.0854 0.1007 0.0844 0.0919 0.1003 0.0845 0.0832 2.0938 5.5202 2.1806 2.1198 2.0692 2.1118 2.1248 3.3751 3.1494 2.7581 4.1568 3.7047 4.0463 3.9378 4.2160 3.9318 3.9132 4.1572 3.9054 3.8813 3.8653 3.8818 3.8899 3.9146 1.0314 1.0270 1.0191 1.0070 1.0075 0.9922 1.0115 0.9916 1.0132 1.0116 0.9947 1.0227 1.0063 1.0117 1.0177 1.0084 1.0124 1.0116 1.0100 1.0056 2.0938 5.5202 2.1806 2.1198 2.0692 2.1118 2.1248 3.3751 3.1494 2.7581 4.1568 3.7047 4.0463 3.9378 4.2160 3.9318 3.9132 4.1572 3.9054 3.8813 3.8653 3.8818 3.8899 3.9146 1.0314 1.0270 1.0191 1.0070 1.0075 0.9922 1.0115 0.9916 1.0132 1.0116 0.9947 1.0227 1.0063 1.0117 1.0177 1.0084 1.0124 1.0116 1.0100 1.0056 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.9493 1.0724 1.1803 1.1412 1.0820 0.8876 0.8780 1.1885 0.8793 1.9740 0.9465 1.0816 1.2851 1.3630 1.6431 0.1053 1.5753 1.4926 1.5462 1.1718 0.9858 0.9475 0.9698 1.3794 0.9408 0.9997 0.9736 0.9755 0.9569 0.9830 0.9947 0.9609 0.9792 0.9937 0.9532 0.9924 0.9869 0.9806 0.9853 0.9843 0.9786 0.9857 0.9839 0.9905 0.9844 0.9876 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 10 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 -0.020663734 -1825.708667314469 -9.33827 8.69448 -0.64379 -9.88150 9.27998 -0.60152 -9.38036 8.82924 -0.55113 1.03925 2.64156