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:4.2414,-1.9309,1.3702;3.7966,-2.5999,-.7176;-3.5813,-.1936,-.1424;-2.7722,1.0984,-.2619;-3.3709,2.1311,-1.2114;-2.4302,3.2932,-1.5223;-1.9781,4.1284,-.3221;-2.8249,-1.2441,.6862;-4.9622,.046,.4581;-1.0038,5.211,-.7755;-3.1553,4.7479,.423;-1.5487,-1.6848,.0522;-.3412,-1.5837,.6131;.9195,-1.9987,.0016;.8644,-2.5695,-1.3811;2.0386,-1.8348,.7337;3.4163,-2.1706,.343;5.6301,-2.1989,1.1868;6.3473,-1.0719,.4725;-3.7169,-.6023,-1.1525;-1.7602,.8558,-.6022;-2.6535,1.5292,.7391;-4.314,2.5156,-.8142;-3.6284,1.6376,-2.1544;-1.5423,2.8991,-2.0285;-2.9159,3.9584,-2.2452;-1.4427,3.4728,.3736;-3.4737,-2.1185,.8127;-2.6345,-.853,1.6907;-5.5578,.7289,-.1472;-5.5247,-.8851,.5432;-4.8834,.476,1.4595;-1.4854,5.907,-1.4659;-.1409,4.7838,-1.2884;-.6309,5.7922,.0691;-3.7495,5.3792,-.2418;-3.8219,3.9947,.8444;-2.8127,5.3733,1.2487;-1.644,-2.1092,-.9435;-.2696,-1.1548,1.6087;.2323,-3.4595,-1.3943;1.8416,-2.8377,-1.7617;.4134,-1.8496,-2.0664;1.9388,-1.4171,1.7287;5.7691,-3.1418,.6549;6.0232,-2.3209,2.1961;6.2151,-.1242,.9942;7.4162,-1.2861,.438;5.9982,-.9585,-.5521; 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 1399.8445122525 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 2.673e-05 Time for diagonalization 0.418 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.495 sec Total time needed 0.923 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:4.2414,-1.931,1.3702;3.7966,-2.5999,-.7176;-3.5813,-.1936,-.1424;-2.7722,1.0984,-.2619;-3.3709,2.1311,-1.2114;-2.4302,3.2932,-1.5223;-1.9781,4.1284,-.3221;-2.8249,-1.2441,.6862;-4.9622,.046,.4581;-1.0038,5.211,-.7755;-3.1553,4.7479,.423;-1.5487,-1.6848,.0522;-.3412,-1.5837,.6131;.9195,-1.9987,.0016;.8644,-2.5695,-1.3811;2.0386,-1.8348,.7337;3.4163,-2.1706,.343;5.6301,-2.1989,1.1868;6.3473,-1.0719,.4725;-3.7169,-.6023,-1.1525;-1.7602,.8558,-.6022;-2.6535,1.5292,.7391;-4.314,2.5156,-.8142;-3.6284,1.6376,-2.1544;-1.5423,2.8991,-2.0285;-2.9159,3.9584,-2.2452;-1.4427,3.4728,.3736;-3.4737,-2.1185,.8127;-2.6345,-.853,1.6907;-5.5578,.7289,-.1472;-5.5247,-.8851,.5432;-4.8834,.476,1.4595;-1.4854,5.907,-1.4659;-.1409,4.7838,-1.2884;-.6309,5.7922,.0691;-3.7495,5.3792,-.2418;-3.8219,3.9947,.8444;-2.8127,5.3733,1.2487;-1.644,-2.1092,-.9435;-.2696,-1.1548,1.6087;.2323,-3.4595,-1.3943;1.8416,-2.8377,-1.7617;.4134,-1.8496,-2.0664;1.9388,-1.4171,1.7287;5.7691,-3.1418,.6549;6.0232,-2.3209,2.1961;6.2151,-.1242,.9942;7.4162,-1.2861,.438;5.9982,-.9585,-.5521; 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:4.2414,-1.9309,1.3702;3.7966,-2.5999,-.7176;-3.5813,-.1936,-.1424;-2.7722,1.0984,-.2619;-3.3709,2.1311,-1.2114;-2.4302,3.2932,-1.5223;-1.9781,4.1284,-.3221;-2.8249,-1.2441,.6862;-4.9622,.046,.4581;-1.0038,5.211,-.7755;-3.1553,4.7479,.423;-1.5487,-1.6848,.0522;-.3412,-1.5837,.6131;.9195,-1.9987,.0016;.8644,-2.5695,-1.3811;2.0386,-1.8348,.7337;3.4163,-2.1706,.343;5.6301,-2.1989,1.1868;6.3473,-1.0719,.4725;-3.7169,-.6023,-1.1525;-1.7602,.8558,-.6022;-2.6535,1.5292,.7391;-4.314,2.5156,-.8142;-3.6284,1.6376,-2.1544;-1.5423,2.8991,-2.0285;-2.9159,3.9584,-2.2452;-1.4427,3.4728,.3736;-3.4737,-2.1185,.8127;-2.6345,-.853,1.6907;-5.5578,.7289,-.1472;-5.5247,-.8851,.5432;-4.8834,.476,1.4595;-1.4854,5.907,-1.4659;-.1409,4.7838,-1.2884;-.6309,5.7922,.0691;-3.7495,5.3792,-.2418;-3.8219,3.9947,.8444;-2.8127,5.3733,1.2487;-1.644,-2.1092,-.9435;-.2696,-1.1548,1.6087;.2323,-3.4595,-1.3943;1.8416,-2.8377,-1.7617;.4134,-1.8496,-2.0664;1.9388,-1.4171,1.7287;5.7691,-3.1418,.6549;6.0232,-2.3209,2.1961;6.2151,-.1242,.9942;7.4162,-1.2861,.438;5.9982,-.9585,-.5521; -816.41360084 1399.84451225 -2216.25811309 -3884.71356412 1668.45545103 -1628.89047829 812.47687745 2.00484534 74.000045717291 74.000045717291 148.000091434583 -82.313510632169 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 -524.3266 -522.5959 -282.9760 -281.0566 -280.5566 -279.9548 -279.8264 -279.7569 -279.7178 -279.6894 -279.5811 -279.3741 -279.3617 -279.3502 -279.3299 -279.3188 -279.3074 -279.1542 -279.1244 -33.2290 -30.6676 -26.1762 -25.7292 -25.2533 -24.4131 -23.9951 -23.3488 -22.4736 -21.8071 -21.6737 -21.4933 -20.9539 -19.6844 -19.2347 -18.4562 -17.9567 -17.7836 -17.4152 -16.4503 -16.1512 -15.9063 -15.7047 -15.2865 -15.2420 -15.0577 -14.8677 -14.7051 -14.3205 -14.1642 -14.0968 -13.9762 -13.6280 -13.4665 -13.2929 -13.0757 -13.0184 -12.8956 -12.7654 -12.6741 -12.4560 -12.3713 -12.2230 -11.9553 -11.7373 -11.6223 -11.4766 -11.3885 -11.1168 -10.9728 -10.7888 -10.7164 -10.7029 -9.8968 -8.6620 0.3621 2.8809 3.1414 3.2382 3.3849 3.4296 3.6767 4.0183 4.0764 4.1497 4.4390 4.5404 4.6437 4.7311 4.7567 4.8812 4.9448 5.0803 5.1524 5.2341 5.3743 5.4243 5.4772 5.4930 5.8579 5.8701 5.9719 6.0755 6.1896 6.3158 6.3504 6.4462 6.4869 6.5450 6.6250 6.8278 7.1139 7.1789 7.2234 7.3974 7.4434 7.5758 7.7552 7.8160 7.9306 8.0110 8.3345 8.4894 8.5607 8.6767 8.7911 8.8172 8.9351 9.1782 9.2737 9.4954 9.6095 9.6631 9.7567 9.8748 9.9408 10.2709 10.3729 10.5636 10.6978 10.8022 11.1230 11.1911 11.3251 11.4305 11.5943 11.7876 11.8632 11.9611 12.1238 12.3093 12.3520 12.3835 12.5548 12.7521 12.8428 13.0179 13.0835 13.1311 13.2322 13.3626 13.4518 13.5462 13.6331 13.7657 13.7894 13.8160 14.0437 14.0714 14.1605 14.2595 14.2776 14.3515 14.3835 14.5846 14.6923 14.7160 14.8483 14.9122 15.0053 15.0633 15.1625 15.2180 15.2226 15.3908 15.4285 15.4553 15.5159 15.6942 15.7659 15.9203 16.1245 16.1430 16.2493 16.3665 16.5703 16.7606 16.9176 16.9942 17.0546 17.1939 17.3570 17.6792 17.7540 17.8387 17.9240 18.0473 18.3057 18.4400 18.5850 18.8442 18.9098 19.0711 19.2200 19.3797 19.3997 19.4536 19.7465 19.9513 20.2284 20.4278 20.6772 20.8364 21.0124 21.1354 21.2735 21.3459 21.6373 22.0034 22.1621 22.3146 22.4079 22.5304 22.7376 22.9591 23.1499 23.4212 23.5346 23.6234 23.8752 23.8878 24.2177 24.4273 24.6561 24.9047 25.1699 25.2969 25.5126 25.6829 25.7675 25.9198 26.1113 26.1824 26.2316 26.3700 26.7842 26.9951 27.1062 27.2170 27.3132 27.4762 27.5979 27.6679 27.8570 27.9775 28.1738 28.3550 28.3935 28.4199 28.8205 28.9434 29.1303 29.2665 29.3123 29.4095 29.5037 29.7049 29.7242 29.8577 30.0398 30.2351 30.3162 30.6064 30.8245 30.9565 31.0212 31.1312 31.3508 31.5334 31.6418 31.8582 32.0014 32.1052 32.1582 32.2565 32.4305 32.6571 32.6748 32.7966 33.2152 33.2945 33.3632 33.5149 33.6508 33.7556 33.8795 33.9874 34.1003 34.2588 34.3496 34.4792 34.6731 34.9234 34.9931 35.0505 35.1951 35.2157 35.3985 35.5098 35.6081 35.9367 36.0142 36.2329 36.4730 36.7532 36.9624 37.0897 37.2409 37.3642 37.5583 37.6838 37.9218 37.9465 38.0755 38.3899 38.6343 38.7877 38.9961 39.1278 39.3047 39.4363 39.4921 39.6929 39.8243 39.9912 40.0039 40.1087 40.5108 40.6336 40.7760 40.8649 41.0493 41.1023 41.2208 41.2533 41.4265 41.5558 41.7563 41.8035 41.8442 42.0816 42.1856 42.4282 42.4834 42.5439 42.6711 42.7116 42.8499 42.8741 43.0521 43.1960 43.2653 43.3725 43.4678 43.6064 43.7668 43.9158 44.1113 44.1964 44.2615 44.3145 44.4814 44.5889 44.6460 44.7918 45.0797 45.2028 45.2545 45.4232 45.7556 45.8093 45.9810 46.0542 46.3199 46.4809 46.7295 46.8941 47.1904 47.3801 47.4398 47.5827 47.9236 48.0775 48.2389 48.4633 48.6334 48.6779 48.8409 49.1348 49.4177 49.6169 49.9969 50.1356 50.4473 50.7193 50.9194 51.1325 51.2346 51.6192 52.1752 52.2484 52.4136 52.7573 53.3049 53.6959 53.9421 54.4760 54.6828 54.9799 54.9831 55.3927 55.8598 56.3441 56.9921 57.3906 57.7631 57.9629 58.2666 58.5283 58.7397 58.9331 59.3572 59.6232 59.7626 60.0940 60.3518 60.4149 60.5065 60.8009 61.1321 61.2770 61.3484 61.8210 62.1909 62.5175 62.7672 63.3617 63.5757 63.8004 64.1904 64.6026 64.7389 65.2775 65.6793 65.8481 65.9745 66.2469 66.8796 67.9618 68.0990 68.4672 68.9669 69.2770 69.5521 70.0562 70.1181 70.2341 70.3285 70.4693 70.7052 71.0286 71.0850 71.5184 71.6335 71.6847 71.8819 72.1578 72.5181 72.6401 72.7421 72.9161 72.9524 73.2368 73.3063 73.7053 73.8527 73.8935 74.2122 74.5879 74.8081 75.0037 75.1966 75.2711 75.5747 75.8374 75.9774 76.1811 76.4772 76.9167 77.0831 77.1394 77.3062 77.6732 77.8648 77.9776 78.1206 78.4325 78.6448 78.8417 78.9987 79.1278 79.2395 79.3501 79.3938 79.4883 79.6198 79.8294 79.9869 80.1410 80.2942 80.3540 80.4457 80.7120 80.8321 81.0719 81.2445 81.3800 81.4936 81.5922 81.6983 81.8207 82.0064 82.1288 82.2567 82.3495 82.4722 82.5460 82.7104 82.9432 83.1851 83.2746 83.4570 83.6158 83.7663 83.8608 83.9625 84.3107 84.3954 84.5419 84.6627 84.8818 84.9870 85.0627 85.2731 85.4531 85.5082 85.5734 85.7662 85.8001 86.0014 86.3077 86.4049 86.5261 86.6968 86.7796 86.8881 87.1252 87.2205 87.2994 87.4949 87.5230 87.6670 87.8755 88.0450 88.2087 88.3340 88.4948 88.6078 88.7935 88.8898 88.9827 89.1226 89.2322 89.3615 89.5003 89.7897 89.9369 90.0077 90.0942 90.1872 90.4519 90.6174 90.9182 90.9583 91.1272 91.3436 91.4719 91.6293 91.8781 92.1381 92.3095 92.4895 92.6267 92.7644 92.9422 92.9722 93.1381 93.4145 93.4859 93.6253 93.6516 93.7827 94.0855 94.1444 94.2959 94.4703 94.6821 94.8323 94.9118 95.1203 95.2560 95.4746 95.7230 95.8827 96.0733 96.2117 96.3743 96.4832 96.7410 96.8155 97.2389 97.3157 97.3908 97.4274 97.7772 97.9250 97.9884 98.1340 98.2672 98.3695 98.5201 98.6765 99.0005 99.0934 99.1897 99.3913 99.4560 99.6055 99.7507 100.0203 100.0727 100.2396 100.5369 100.8072 100.8383 100.9977 101.1887 101.3857 101.6937 101.7963 101.8484 102.0457 102.1402 102.2482 102.3064 102.5346 102.7755 102.9015 103.0438 103.1841 103.3426 103.5173 103.7944 104.0380 104.0944 104.3319 104.4830 104.7273 104.8788 105.1647 105.2078 105.3641 105.6859 105.9365 106.0972 106.4809 106.7779 106.8637 107.0348 107.2177 107.4009 107.5007 107.7563 108.0554 108.1061 108.2016 108.2860 108.4744 108.6460 108.7847 108.9688 109.0107 109.1745 109.2512 109.3816 109.5722 109.7755 109.8687 110.0184 110.0649 110.3605 110.5380 110.7005 110.7768 110.8031 110.9426 111.0938 111.2023 111.3336 111.4972 111.6382 111.8711 112.0028 112.2640 112.4090 112.5417 112.6725 112.7569 112.8546 113.0348 113.1791 113.3160 113.3546 113.5579 113.6576 113.7224 113.9435 114.3377 114.4128 114.5173 114.5812 114.7006 114.7542 114.9231 115.0936 115.1726 115.3810 115.5842 115.7175 115.8889 115.9703 116.1935 116.5063 116.6004 116.6490 116.9134 117.0160 117.1047 117.2517 117.4239 117.6448 117.7433 117.7998 117.8486 118.1203 118.2816 118.5461 118.6813 118.8100 119.0402 119.3249 119.4627 119.6415 119.7828 119.8949 120.1800 120.3938 120.5938 120.6913 120.9460 121.0607 121.1511 121.3227 121.6642 121.7803 121.8958 122.2570 122.3620 122.5105 122.6110 122.8682 122.9725 123.1902 123.2452 123.3484 123.8063 123.9149 124.1211 124.2603 124.4933 124.9627 125.2934 125.6217 125.8835 126.2050 126.4302 126.5142 126.8639 126.9198 127.2179 127.3640 127.6295 127.8157 128.0713 128.2957 128.6555 128.8608 128.9839 129.0770 129.2722 129.3592 129.5220 129.9102 130.0062 130.0317 130.5061 130.7053 130.8695 131.1577 131.3025 131.5337 131.7921 131.9175 132.2807 132.4217 132.6927 132.9690 133.1827 133.4119 133.4774 133.7170 133.9675 134.1600 134.2841 134.3849 134.6298 134.9126 135.2974 135.4026 135.5386 135.6564 136.1390 136.4914 136.6847 136.7732 137.0740 137.4417 137.6577 138.0429 138.1358 138.4841 138.6883 138.8844 139.1768 139.4040 140.0016 140.2316 140.4511 140.9373 140.9947 141.0839 141.6118 141.8385 142.2803 142.5000 142.6148 142.7616 142.8454 143.1002 143.1080 143.8135 144.0423 144.2275 144.6268 144.8635 144.9549 145.4726 145.7179 145.7747 145.8210 146.4065 146.6025 147.0042 147.1911 147.3566 147.5351 147.7519 148.0561 148.2992 148.3956 148.4176 148.7555 148.8979 148.9554 149.0869 149.1436 149.2459 149.6290 150.1104 150.2107 150.3824 150.5235 150.6491 150.7123 150.9091 151.1554 151.2674 151.8602 152.2322 152.5181 152.6264 152.7442 152.9405 153.0997 153.2406 153.4397 153.5935 153.7528 153.8322 154.1712 154.4737 154.5658 154.7834 154.9020 155.1841 155.7170 155.8287 156.3022 156.6185 156.6305 156.9272 157.0487 157.0829 157.1892 157.7788 157.8431 158.1830 158.4281 158.5491 158.7052 158.8506 159.1583 159.5500 159.6206 159.7557 160.0545 160.5668 161.3979 161.5968 162.0714 162.3911 163.4859 164.2559 165.4857 168.7410 172.5925 173.0623 173.3034 177.2318 178.8036 179.8680 183.1399 185.9489 186.8996 188.3312 193.1195 193.7909 196.5796 199.6655 205.2253 207.1390 625.5558 629.8299 633.7217 634.1116 636.7425 637.9616 639.3818 639.7689 640.3786 642.2183 643.1623 643.6763 646.2343 646.3638 648.0446 648.7245 651.6927 1199.3606 1209.8672 -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 -0.272514 -0.403285 0.071013 -0.169870 -0.131496 -0.180654 0.045825 -0.121197 -0.289492 -0.266521 -0.274052 -0.128621 -0.095749 0.042735 -0.267942 -0.160861 0.416488 0.032047 -0.255003 0.034095 0.087700 0.059060 0.067506 0.077651 0.070295 0.075725 0.035154 0.090364 0.070383 0.088088 0.083850 0.079677 0.075842 0.082287 0.081976 0.079892 0.077675 0.085125 0.096057 0.073108 0.091091 0.124685 0.088120 0.094023 0.083298 0.094435 0.082083 0.080032 0.099870 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 8.2725 8.4033 5.9290 6.1699 6.1315 6.1807 5.9542 6.1212 6.2895 6.2665 6.2741 6.1286 6.0957 5.9573 6.2679 6.1609 5.5835 5.9680 6.2550 0.9659 0.9123 0.9409 0.9325 0.9223 0.9297 0.9243 0.9648 0.9096 0.9296 0.9119 0.9161 0.9203 0.9242 0.9177 0.9180 0.9201 0.9223 0.9149 0.9039 0.9269 0.9089 0.8753 0.9119 0.9060 0.9167 0.9056 0.9179 0.9200 0.9001 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 -0.2725 -0.4033 0.0710 -0.1699 -0.1315 -0.1807 0.0458 -0.1212 -0.2895 -0.2665 -0.2741 -0.1286 -0.0957 0.0427 -0.2679 -0.1609 0.4165 0.0320 -0.2550 0.0341 0.0877 0.0591 0.0675 0.0777 0.0703 0.0757 0.0352 0.0904 0.0704 0.0881 0.0839 0.0797 0.0758 0.0823 0.0820 0.0799 0.0777 0.0851 0.0961 0.0731 0.0911 0.1247 0.0881 0.0940 0.0833 0.0944 0.0821 0.0800 0.0999 2.1276 2.0938 3.7924 3.8616 3.8726 3.9178 3.8276 3.9263 3.9531 3.9400 3.9371 3.8931 3.9472 3.6744 3.9209 3.8108 4.2218 3.8826 3.9129 1.0224 1.0102 1.0138 1.0055 1.0115 1.0117 1.0130 1.0136 1.0079 1.0184 1.0049 1.0083 1.0040 1.0065 1.0072 1.0074 1.0054 1.0040 1.0086 1.0120 1.0313 0.9970 1.0398 0.9983 1.0367 1.0136 0.9942 1.0053 1.0101 1.0129 2.1276 2.0938 3.7924 3.8616 3.8726 3.9178 3.8276 3.9263 3.9531 3.9400 3.9371 3.8931 3.9472 3.6744 3.9209 3.8108 4.2218 3.8826 3.9129 1.0224 1.0102 1.0138 1.0055 1.0115 1.0117 1.0130 1.0136 1.0079 1.0184 1.0049 1.0083 1.0040 1.0065 1.0072 1.0074 1.0054 1.0040 1.0086 1.0120 1.0313 0.9970 1.0398 0.9983 1.0367 1.0136 0.9942 1.0053 1.0101 1.0129 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1732 0.8953 1.9192 0.9407 0.9151 0.9355 1.0205 0.9069 1.0072 0.9966 0.9345 1.0170 1.0049 0.9430 1.0097 1.0031 0.9488 0.9461 1.0059 0.9594 1.0036 1.0027 0.9999 1.0006 0.9873 0.9875 0.9986 0.9997 0.9867 0.9932 0.9981 1.8630 0.9733 1.0612 0.9693 0.9161 1.6843 0.9913 0.9840 0.9920 1.0813 0.9898 0.9531 0.9936 0.9857 0.9880 0.9847 0.9900 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 -0.019410637 -816.433011478416 -21.28569 20.75787 -0.52782 22.49614 -22.23608 0.26006 -3.14804 3.50665 0.35862 0.68908 1.75151