Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 44 45 46 47 48 O O C C C 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 H H H H H H H H H H 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s19;s19;s19;/rC:4.0488,-2.0406,1.4565;3.8593,-1.5338,-.7136;-3.6733,.0063,.1502;-2.9919,1.087,.9923;-3.3837,2.5238,.6534;-3.0901,2.9491,-.7855;-1.6513,2.7366,-1.265;-2.9635,-1.3462,.3245;-5.155,-.1216,.4847;-1.5125,3.1755,-2.7196;-.6365,3.4631,-.3895;-1.5952,-1.3421,-.268;-.4611,-1.5217,.4134;.8847,-1.4826,-.1545;1.0114,-1.1672,-1.6124;1.9112,-1.726,.6837;3.3454,-1.7427,.3569;5.4692,-2.101,1.3445;6.1127,-.7312,1.4083;-3.5901,.278,-.9091;-1.907,.9851,.9018;-3.2159,.8965,2.0481;-2.8631,3.1923,1.3444;-4.4481,2.6806,.8509;-3.7663,2.4239,-1.4682;-3.3404,4.0108,-.8913;-1.4247,1.6638,-1.2206;-3.5608,-2.1221,-.1674;-2.9221,-1.6112,1.3857;-5.2966,-.4278,1.5238;-5.6849,.8211,.3463;-5.6434,-.8645,-.148;-2.2151,2.6476,-3.3669;-.5074,2.985,-3.0992;-1.7073,4.2452,-2.8277;-.6452,3.1014,.6392;.3775,3.3281,-.7691;-.8383,4.5368,-.365;-1.5531,-1.1526,-1.3371;-.5247,-1.7125,1.4812;.5538,-.1988,-1.8263;.4749,-1.9098,-2.2061;2.0408,-1.1423,-1.9464;1.6804,-1.9398,1.7209;5.7573,-2.6198,.4283;5.7865,-2.7106,2.1905;5.8449,-.1205,.548;5.8255,-.2013,2.3166;7.198,-.839,1.4153; 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 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 148 Dim 1009 ENuc 1450.6598065514 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 1 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 2.206e-05 Time for diagonalization 0.403 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.374 sec Total time needed 0.786 sec 8 8 6 6 6 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 1 1 1 1 1 1 1 1 1 1 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s19;s19;s19;/rC:4.0488,-2.0406,1.4565;3.8593,-1.5338,-.7136;-3.6733,.0063,.1502;-2.9919,1.087,.9923;-3.3837,2.5238,.6534;-3.0901,2.9491,-.7855;-1.6513,2.7366,-1.265;-2.9635,-1.3462,.3245;-5.155,-.1216,.4847;-1.5125,3.1755,-2.7196;-.6365,3.4631,-.3895;-1.5952,-1.3421,-.268;-.4611,-1.5217,.4134;.8847,-1.4826,-.1545;1.0114,-1.1672,-1.6124;1.9112,-1.726,.6837;3.3454,-1.7427,.3569;5.4692,-2.101,1.3445;6.1127,-.7312,1.4083;-3.5901,.278,-.9091;-1.907,.9851,.9018;-3.2159,.8965,2.0481;-2.8631,3.1923,1.3444;-4.4481,2.6806,.8509;-3.7663,2.4239,-1.4682;-3.3404,4.0108,-.8913;-1.4247,1.6638,-1.2206;-3.5608,-2.1221,-.1674;-2.9221,-1.6112,1.3857;-5.2966,-.4278,1.5238;-5.6849,.8211,.3463;-5.6434,-.8645,-.148;-2.2151,2.6476,-3.3669;-.5074,2.985,-3.0992;-1.7073,4.2452,-2.8277;-.6452,3.1014,.6392;.3775,3.3281,-.7691;-.8383,4.5368,-.365;-1.5531,-1.1526,-1.3371;-.5247,-1.7125,1.4812;.5538,-.1988,-1.8263;.4749,-1.9098,-2.2061;2.0408,-1.1423,-1.9464;1.6804,-1.9398,1.7209;5.7573,-2.6198,.4283;5.7865,-2.7106,2.1905;5.8449,-.1205,.548;5.8255,-.2013,2.3166;7.198,-.839,1.4153; 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 4 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s19;s19;s19;/rC:4.0488,-2.0406,1.4565;3.8593,-1.5338,-.7136;-3.6733,.0063,.1502;-2.9919,1.087,.9923;-3.3837,2.5238,.6534;-3.0901,2.9491,-.7855;-1.6513,2.7366,-1.265;-2.9635,-1.3462,.3245;-5.155,-.1216,.4847;-1.5125,3.1755,-2.7196;-.6365,3.4631,-.3895;-1.5952,-1.3421,-.268;-.4611,-1.5217,.4134;.8847,-1.4826,-.1545;1.0114,-1.1672,-1.6124;1.9112,-1.726,.6837;3.3454,-1.7427,.3569;5.4692,-2.101,1.3445;6.1127,-.7312,1.4083;-3.5901,.278,-.9091;-1.907,.9851,.9018;-3.2159,.8965,2.0481;-2.8631,3.1923,1.3444;-4.4481,2.6806,.8509;-3.7663,2.4239,-1.4682;-3.3404,4.0108,-.8913;-1.4247,1.6638,-1.2206;-3.5608,-2.1221,-.1674;-2.9221,-1.6112,1.3857;-5.2966,-.4278,1.5238;-5.6849,.8211,.3463;-5.6434,-.8645,-.148;-2.2151,2.6476,-3.3669;-.5074,2.985,-3.0992;-1.7073,4.2452,-2.8277;-.6452,3.1014,.6392;.3775,3.3281,-.7691;-.8383,4.5368,-.365;-1.5531,-1.1526,-1.3371;-.5247,-1.7125,1.4812;.5538,-.1988,-1.8263;.4749,-1.9098,-2.2061;2.0408,-1.1423,-1.9464;1.6804,-1.9398,1.7209;5.7573,-2.6198,.4283;5.7865,-2.7106,2.1905;5.8449,-.1205,.548;5.8255,-.2013,2.3166;7.198,-.839,1.4153; -816.41238157 1450.65980655 -2267.07218812 -3986.32376616 1719.25157804 -1628.88483090 812.47244933 2.00484931 74.000147586355 74.000147586355 148.000295172711 -82.315465691767 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.3295 -522.5991 -282.9801 -281.0599 -280.5646 -279.9583 -279.8012 -279.7693 -279.7157 -279.6976 -279.6144 -279.3750 -279.3523 -279.3422 -279.3402 -279.3387 -279.3090 -279.1586 -279.1311 -33.2343 -30.6696 -26.1955 -25.7520 -25.2184 -24.4119 -23.9896 -23.3194 -22.4785 -21.8148 -21.6906 -21.5124 -20.9625 -19.8045 -19.2418 -18.4074 -17.9741 -17.7118 -17.3571 -16.4551 -16.1705 -15.7421 -15.6928 -15.5734 -15.2294 -15.1097 -14.8642 -14.4980 -14.4536 -14.2379 -14.0357 -13.9820 -13.7036 -13.6149 -13.0788 -13.0777 -12.9444 -12.8914 -12.8043 -12.6827 -12.5106 -12.3858 -12.1174 -12.0360 -11.7437 -11.6015 -11.5721 -11.4450 -11.1434 -10.8775 -10.7238 -10.7125 -10.7019 -9.9000 -8.6704 0.3489 2.7289 3.1585 3.1851 3.3374 3.5596 3.6848 3.9354 4.1972 4.3119 4.3450 4.4411 4.5796 4.7682 4.8177 4.8943 4.9701 5.0251 5.2022 5.3090 5.4414 5.4829 5.5784 5.7526 5.8860 5.9494 6.0386 6.0686 6.1961 6.3049 6.3320 6.4779 6.6096 6.6676 6.7849 6.9870 7.0696 7.1292 7.3054 7.4531 7.5993 7.7076 7.8734 7.9390 8.0645 8.2083 8.3346 8.4611 8.5460 8.6527 8.6983 8.7973 8.9840 9.1275 9.2911 9.5216 9.5512 9.6836 9.8817 10.0865 10.2798 10.3325 10.4576 10.7296 10.7665 10.9350 11.0829 11.1016 11.2908 11.5026 11.5942 11.6782 11.9599 12.1867 12.2686 12.3514 12.4779 12.6110 12.7316 12.8895 13.0282 13.0560 13.2016 13.2630 13.2918 13.3695 13.4121 13.6070 13.6748 13.6947 13.9039 13.9245 14.0765 14.1268 14.1810 14.2136 14.4216 14.4861 14.5700 14.6859 14.7498 14.7964 14.8316 14.9903 15.0926 15.1056 15.2092 15.2818 15.3862 15.5065 15.5439 15.6060 15.6783 15.8585 15.9871 16.1112 16.1683 16.3757 16.5140 16.5929 16.7091 16.9444 17.0291 17.2530 17.3384 17.4824 17.5513 17.6780 17.9154 18.0578 18.1459 18.3829 18.5721 18.7189 18.8513 18.8542 19.0459 19.1773 19.3165 19.4945 19.7803 19.9475 20.1164 20.1470 20.4934 20.6988 20.7674 20.9037 21.1948 21.2705 21.5706 21.8534 22.0380 22.3601 22.4587 22.6137 22.6596 22.7996 22.9082 23.1444 23.3451 23.6834 23.9709 24.0378 24.2995 24.3852 24.6667 24.7902 24.8501 25.1831 25.3301 25.5564 25.6433 25.7983 25.9386 26.1662 26.1985 26.3485 26.4714 26.8031 26.9144 27.0554 27.1593 27.2782 27.3454 27.5340 27.6754 27.8092 27.9416 28.1316 28.2167 28.3022 28.6212 28.7199 28.8042 28.9257 29.0584 29.2674 29.3889 29.6438 29.7840 29.8323 29.9642 29.9904 30.2858 30.4221 30.7315 30.9128 31.0058 31.1408 31.4022 31.4493 31.5251 31.7966 31.9078 31.9594 32.0326 32.1259 32.3349 32.4153 32.6485 32.7245 32.8609 32.9714 33.1216 33.1737 33.2979 33.3967 33.6704 33.9476 34.0797 34.1408 34.3066 34.4501 34.6414 34.7767 34.8336 35.0278 35.1125 35.2426 35.3905 35.4688 35.5752 35.7821 35.8462 36.0669 36.3892 36.5466 36.6605 37.0496 37.1040 37.2592 37.5609 37.6580 37.7259 37.7774 38.0570 38.1333 38.3043 38.3781 38.7925 38.9580 39.0790 39.3012 39.4200 39.5401 39.7278 39.9749 40.0428 40.0972 40.2808 40.5111 40.5947 40.7248 40.9247 41.0290 41.1036 41.1944 41.3399 41.5782 41.7227 41.7639 41.8422 41.9170 42.1522 42.3546 42.4804 42.5130 42.5728 42.6826 42.9045 43.1000 43.1819 43.2546 43.4530 43.5894 43.6225 43.7767 43.8848 44.0566 44.1102 44.2382 44.4154 44.5000 44.5333 44.7135 44.8268 45.0356 45.3194 45.3860 45.4343 45.5464 45.7304 45.9074 46.0090 46.1860 46.3537 46.5321 46.7071 46.9473 47.0154 47.2208 47.4483 47.5785 47.6792 47.9215 48.1779 48.4860 48.7154 48.8154 48.9142 49.1879 49.3509 49.5911 49.8232 50.0689 50.5003 50.5837 50.6767 51.2441 51.7004 51.9498 52.0740 52.1667 52.3629 52.6645 53.3059 53.4340 53.9168 54.3773 54.5048 54.6930 55.2730 55.4119 55.7372 55.9712 56.3491 56.4750 56.8104 57.5160 57.9365 58.3877 58.6676 58.7462 58.8083 59.4356 59.5951 59.8415 59.9900 60.1431 60.4657 60.6090 60.7797 60.9832 61.0504 61.6333 61.7011 61.7898 62.2061 62.7081 63.2094 63.4141 63.7051 63.9651 64.2677 64.6486 64.8149 65.3301 65.8346 66.0175 66.4796 67.2335 67.6519 68.3032 68.3991 68.8999 69.2187 69.6463 69.8395 70.2625 70.3334 70.3641 70.5355 70.7538 70.8937 71.2635 71.4930 71.7372 71.9932 72.0848 72.1339 72.3956 72.5713 72.7276 72.8088 72.9090 73.1923 73.2640 73.7320 73.7879 73.9456 74.2621 74.4445 74.9005 75.0245 75.1194 75.3270 75.6579 75.7531 76.1203 76.5182 76.5681 76.9075 77.0859 77.1777 77.4016 77.5076 77.7295 78.0200 78.1275 78.3042 78.5958 78.7787 78.8610 79.0531 79.1623 79.2505 79.4199 79.4745 79.6273 79.6848 79.8741 80.0407 80.2558 80.3058 80.5000 80.5797 80.7676 80.8483 81.0282 81.1979 81.3981 81.5476 81.6105 81.7222 82.0056 82.0270 82.1330 82.3377 82.4146 82.5826 82.7396 83.0152 83.1963 83.4267 83.5730 83.7608 83.8021 84.0735 84.1922 84.2267 84.3996 84.5809 84.7597 84.8837 84.9750 85.2525 85.3137 85.4929 85.5620 85.6020 85.8098 85.9714 86.0705 86.2648 86.3170 86.4188 86.7255 86.8051 86.8887 87.0368 87.2219 87.3668 87.4214 87.6663 87.8281 87.9026 88.1492 88.2579 88.3560 88.6177 88.6635 88.7512 88.9245 89.0753 89.1442 89.2502 89.3514 89.4951 89.6452 89.6598 89.8486 90.1926 90.3410 90.4853 90.5492 90.9491 91.0798 91.2837 91.5212 91.7434 91.8797 92.0505 92.2642 92.3051 92.5344 92.6116 92.7692 92.8686 92.9876 93.2025 93.2826 93.6018 93.7555 93.8226 93.8933 94.1524 94.2349 94.4305 94.5810 94.7900 94.9464 95.2363 95.3634 95.5935 95.7060 95.8623 95.9590 96.0921 96.2481 96.3879 96.6810 96.7852 96.9126 97.1761 97.2881 97.3558 97.5827 97.8598 97.9287 98.0792 98.2065 98.3214 98.4479 98.6165 98.9124 99.0161 99.1604 99.2542 99.3279 99.4410 99.4835 99.6553 100.0100 100.0541 100.2705 100.5847 100.7166 100.9433 101.0923 101.2295 101.3101 101.4071 101.8075 101.9926 102.0382 102.1657 102.3314 102.3704 102.6037 102.6705 102.8375 103.0208 103.3433 103.4250 103.6291 103.7855 103.9612 104.1671 104.2296 104.5519 104.7053 104.9837 105.0229 105.2656 105.3773 105.7617 105.9145 105.9935 106.3693 106.6489 106.8344 106.9366 107.1559 107.2559 107.3520 107.4229 107.6202 107.9109 108.0827 108.2853 108.3531 108.5385 108.6264 108.7829 108.8246 108.9129 109.1598 109.2837 109.4091 109.5573 109.6296 109.9335 110.0358 110.1335 110.3901 110.5474 110.7251 110.9560 111.0423 111.1466 111.3755 111.4385 111.6138 111.7109 111.8134 112.0791 112.1925 112.3749 112.4836 112.6883 112.7174 112.9309 113.0811 113.2209 113.3407 113.3537 113.4785 113.6155 113.7393 114.1289 114.2060 114.3535 114.4839 114.5766 114.6638 114.8343 115.0178 115.0573 115.3686 115.6105 115.6873 115.7912 115.9216 116.0976 116.2600 116.4427 116.5460 116.7769 116.9657 117.0286 117.0823 117.2568 117.4229 117.5885 117.7584 117.9007 118.1032 118.3539 118.4003 118.5461 118.7768 118.9785 119.1580 119.3903 119.4770 119.5863 119.7859 120.1957 120.3088 120.4986 120.7228 120.8870 121.0863 121.2410 121.2682 121.5543 121.6418 121.8232 121.8869 122.1789 122.2970 122.4769 122.6000 122.7027 122.9726 123.2941 123.3914 123.5999 123.8378 124.0207 124.1766 124.3244 124.6528 124.9253 125.3090 125.5255 126.0602 126.1651 126.4358 126.6558 126.7404 126.8704 127.1576 127.2767 127.3958 127.6913 127.9436 128.0578 128.3050 128.7296 128.9123 129.0419 129.3569 129.4169 129.6962 129.8744 130.1321 130.2542 130.4611 130.9930 131.0376 131.0857 131.3592 131.4546 131.6018 131.8231 132.1742 132.2457 132.6168 132.7173 133.2192 133.3261 133.6083 133.9094 133.9493 134.1665 134.2200 134.4822 134.6517 134.9412 135.1912 135.3921 135.4958 135.5909 135.8420 135.8932 136.3686 136.5717 136.8619 137.3418 137.4950 137.9030 138.0020 138.0644 138.2628 138.4781 138.7366 139.0752 139.3018 139.6662 140.3076 140.6524 140.8797 141.0646 141.6739 141.7384 142.0064 142.0858 142.4847 142.6260 142.8971 143.0092 143.1639 143.2425 143.5234 143.7655 144.2239 144.8159 144.9746 145.5097 145.5468 145.6447 145.7218 146.2697 146.4178 147.0416 147.2714 147.3789 147.4782 147.6268 147.9140 148.2227 148.3008 148.4111 148.6899 148.7728 148.9248 149.0635 149.2279 149.3609 149.5669 149.8972 150.1336 150.2674 150.4506 150.6899 150.7418 151.0287 151.2818 151.6447 151.6856 151.8531 151.9611 152.5387 152.7541 153.0004 153.0858 153.1573 153.2981 153.6313 153.7488 154.0847 154.1390 154.1864 154.4165 154.6336 154.7032 155.0143 155.0978 155.8119 155.9758 156.3815 156.6350 156.9133 157.0393 157.1779 157.3175 157.3362 157.7968 158.0606 158.2477 158.5734 158.8690 158.9642 159.0862 159.3694 159.4618 159.9126 160.1388 160.8024 161.2116 161.5119 162.0839 162.1328 162.5584 163.2834 164.2490 165.4946 168.7478 172.6371 173.1039 173.3123 177.2356 178.8231 179.8909 183.1716 185.9434 186.8919 188.3536 193.1358 193.7749 196.5881 199.6838 205.2575 207.1602 625.7188 629.9145 634.6775 635.6675 636.8992 637.9853 639.9499 640.6859 642.1461 642.5737 643.6517 644.1408 646.3599 646.3675 648.1186 649.2382 651.9870 1199.3961 1209.9263 -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 44 45 46 47 48 O O C C C 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 H H H H H H H H H H -0.272231 -0.403306 0.021013 -0.141469 -0.187242 -0.164783 0.080394 -0.116302 -0.276933 -0.260519 -0.272319 -0.135328 -0.090700 0.043025 -0.261718 -0.160703 0.416410 0.030859 -0.255560 0.041974 0.078915 0.079466 0.082265 0.078004 0.072364 0.078546 -0.019641 0.088698 0.072071 0.079634 0.086936 0.084340 0.080351 0.084247 0.079531 0.079855 0.087769 0.083170 0.095024 0.077413 0.083649 0.091639 0.126283 0.093783 0.084087 0.094635 0.099756 0.082489 0.080162 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 O O C C C 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 H H H H H H H H H H 8.2722 8.4033 5.9790 6.1415 6.1872 6.1648 5.9196 6.1163 6.2769 6.2605 6.2723 6.1353 6.0907 5.9570 6.2617 6.1607 5.5836 5.9691 6.2556 0.9580 0.9211 0.9205 0.9177 0.9220 0.9276 0.9215 1.0196 0.9113 0.9279 0.9204 0.9131 0.9157 0.9196 0.9158 0.9205 0.9201 0.9122 0.9168 0.9050 0.9226 0.9164 0.9084 0.8737 0.9062 0.9159 0.9054 0.9002 0.9175 0.9198 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2722 -0.4033 0.0210 -0.1415 -0.1872 -0.1648 0.0804 -0.1163 -0.2769 -0.2605 -0.2723 -0.1353 -0.0907 0.0430 -0.2617 -0.1607 0.4164 0.0309 -0.2556 0.0420 0.0789 0.0795 0.0823 0.0780 0.0724 0.0785 -0.0196 0.0887 0.0721 0.0796 0.0869 0.0843 0.0804 0.0842 0.0795 0.0799 0.0878 0.0832 0.0950 0.0774 0.0836 0.0916 0.1263 0.0938 0.0841 0.0946 0.0998 0.0825 0.0802 2.1285 2.0944 3.7884 3.8463 3.9285 3.8823 3.8362 3.9205 3.9597 3.9286 3.9411 3.8790 3.9010 3.6703 3.9218 3.8101 4.2227 3.8830 3.9123 1.0195 1.0046 1.0156 1.0041 1.0089 1.0053 1.0138 1.0220 1.0084 1.0191 1.0045 1.0059 1.0075 1.0069 1.0079 1.0075 1.0057 1.0089 1.0053 1.0095 1.0299 0.9946 0.9976 1.0405 1.0368 1.0131 0.9942 1.0131 1.0052 1.0102 2.1285 2.0944 3.7884 3.8463 3.9285 3.8823 3.8362 3.9205 3.9597 3.9286 3.9411 3.8790 3.9010 3.6703 3.9218 3.8101 4.2227 3.8830 3.9123 1.0195 1.0046 1.0156 1.0041 1.0089 1.0053 1.0138 1.0220 1.0084 1.0191 1.0045 1.0059 1.0075 1.0069 1.0079 1.0075 1.0057 1.0089 1.0053 1.0095 1.0299 0.9946 0.9976 1.0405 1.0368 1.0131 0.9942 1.0131 1.0052 1.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1749 0.8954 1.9192 0.9200 0.9130 0.9460 1.0211 0.9255 1.0133 0.9926 0.9203 1.0163 1.0151 0.9515 1.0074 0.9943 0.9472 0.9484 1.0011 0.9526 1.0076 1.0033 0.9889 0.9957 1.0010 0.9966 0.9988 0.9886 0.9907 0.9963 0.9887 1.8369 0.9883 1.0565 0.9730 0.9149 1.6834 0.9914 0.9922 0.9860 1.0815 0.9906 0.9529 0.9938 0.9859 0.9902 0.9877 0.9848 0 16 0 17 1 16 2 3 2 7 2 8 2 19 3 4 3 20 3 21 4 5 4 22 4 23 5 6 5 24 5 25 6 9 6 10 6 26 7 11 7 27 7 28 8 29 8 30 8 31 9 32 9 33 9 34 10 35 10 36 10 37 11 12 11 38 12 13 12 39 13 14 13 15 14 40 14 41 14 42 15 16 15 43 17 18 17 44 17 45 18 46 18 47 18 48 -0.021660619 -816.434042188094 -19.34658 18.76813 -0.57846 17.77162 -17.71996 0.05166 -3.59353 4.00503 0.41149 0.71176 1.80916