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:5.2699,-2.2815,1.1351;4.0561,-3.8512,.1016;-2.0735,.9576,-.0513;-2.8673,2.2491,-.2592;-4.2991,2.2064,.2618;-5.0582,3.5214,.0976;-5.1964,4.051,-1.332;-.7293,1.0476,-.7918;-1.8564,.6398,1.424;-5.8693,3.0422,-2.2563;-5.9651,5.3685,-1.328;.0321,-.2345,-.7854;1.2522,-.3936,-.2665;2.0114,-1.6419,-.2387;1.3694,-2.8562,-.8323;3.2316,-1.6029,.3314;4.1815,-2.7153,.4862;6.3156,-3.2172,1.3872;6.0412,-4.072,2.6076;-2.6461,.1355,-.5006;-2.8816,2.4754,-1.3303;-2.3307,3.0798,.2155;-4.2987,1.9538,1.325;-4.8405,1.3942,-.2336;-6.0619,3.4004,.5205;-4.5684,4.2881,.7076;-4.1944,4.2561,-1.7252;-.1238,1.8481,-.3551;-.9244,1.3366,-1.8309;-1.3205,1.4533,1.9195;-2.797,.4925,1.9538;-1.2651,-.2667,1.5551;-5.9944,3.451,-3.2601;-6.8614,2.7737,-1.8851;-5.2936,2.1207,-2.3522;-6.984,5.2263,-.9603;-5.4852,6.11,-.6873;-6.0342,5.7938,-2.3303;-.4761,-1.0832,-1.2351;1.738,.4694,.1804;1.1297,-2.6787,-1.8824;.4269,-3.0669,-.3233;1.9981,-3.7351,-.7689;3.5746,-.6562,.7323;7.2031,-2.6042,1.5436;6.4882,-3.8424,.5093;6.9089,-4.6994,2.8149;5.8579,-3.4565,3.4881;5.1857,-4.7272,2.4546; 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 1355.6272127107 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 2.538e-05 Time for diagonalization 0.409 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.435 sec Total time needed 0.854 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:5.2699,-2.2815,1.1351;4.0561,-3.8512,.1016;-2.0735,.9576,-.0513;-2.8673,2.2491,-.2592;-4.2991,2.2064,.2618;-5.0582,3.5214,.0976;-5.1964,4.051,-1.332;-.7293,1.0476,-.7918;-1.8564,.6398,1.424;-5.8693,3.0422,-2.2563;-5.9651,5.3685,-1.328;.0321,-.2345,-.7854;1.2522,-.3936,-.2665;2.0114,-1.6419,-.2387;1.3694,-2.8562,-.8323;3.2316,-1.6029,.3314;4.1815,-2.7153,.4862;6.3156,-3.2172,1.3872;6.0412,-4.072,2.6076;-2.6461,.1355,-.5006;-2.8816,2.4754,-1.3303;-2.3307,3.0797,.2155;-4.2987,1.9538,1.325;-4.8405,1.3942,-.2336;-6.0619,3.4004,.5205;-4.5684,4.2881,.7076;-4.1944,4.2561,-1.7252;-.1238,1.8481,-.3551;-.9244,1.3366,-1.8309;-1.3205,1.4533,1.9195;-2.797,.4925,1.9538;-1.2651,-.2667,1.5551;-5.9944,3.451,-3.2601;-6.8614,2.7737,-1.8851;-5.2936,2.1207,-2.3522;-6.984,5.2263,-.9603;-5.4852,6.11,-.6873;-6.0342,5.7938,-2.3303;-.4761,-1.0832,-1.2351;1.738,.4694,.1803;1.1297,-2.6787,-1.8824;.4269,-3.0669,-.3233;1.9981,-3.7351,-.7689;3.5746,-.6562,.7323;7.2031,-2.6042,1.5436;6.4882,-3.8424,.5093;6.9089,-4.6994,2.8149;5.8579,-3.4565,3.4881;5.1857,-4.7272,2.4546; 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:5.2699,-2.2815,1.1351;4.0561,-3.8512,.1016;-2.0735,.9576,-.0513;-2.8673,2.2491,-.2592;-4.2991,2.2064,.2618;-5.0582,3.5214,.0976;-5.1964,4.051,-1.332;-.7293,1.0476,-.7918;-1.8564,.6398,1.424;-5.8693,3.0422,-2.2563;-5.9651,5.3685,-1.328;.0321,-.2345,-.7854;1.2522,-.3936,-.2665;2.0114,-1.6419,-.2387;1.3694,-2.8562,-.8323;3.2316,-1.6029,.3314;4.1815,-2.7153,.4862;6.3156,-3.2172,1.3872;6.0412,-4.072,2.6076;-2.6461,.1355,-.5006;-2.8816,2.4754,-1.3303;-2.3307,3.0798,.2155;-4.2987,1.9538,1.325;-4.8405,1.3942,-.2336;-6.0619,3.4004,.5205;-4.5684,4.2881,.7076;-4.1944,4.2561,-1.7252;-.1238,1.8481,-.3551;-.9244,1.3366,-1.8309;-1.3205,1.4533,1.9195;-2.797,.4925,1.9538;-1.2651,-.2667,1.5551;-5.9944,3.451,-3.2601;-6.8614,2.7737,-1.8851;-5.2936,2.1207,-2.3522;-6.984,5.2263,-.9603;-5.4852,6.11,-.6873;-6.0342,5.7938,-2.3303;-.4761,-1.0832,-1.2351;1.738,.4694,.1804;1.1297,-2.6787,-1.8824;.4269,-3.0669,-.3233;1.9981,-3.7351,-.7689;3.5746,-.6562,.7323;7.2031,-2.6042,1.5436;6.4882,-3.8424,.5093;6.9089,-4.6994,2.8149;5.8579,-3.4565,3.4881;5.1857,-4.7272,2.4546; -816.41329230 1355.62721271 -2172.04050501 -3796.22423634 1624.18373134 -1628.88935974 812.47606744 2.00484596 73.999920966220 73.999920966220 147.999841932440 -82.313524766369 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 -524.3181 -522.5920 -282.9717 -281.0517 -280.5518 -279.9484 -279.8297 -279.7525 -279.7106 -279.6846 -279.6343 -279.4511 -279.4078 -279.3729 -279.3462 -279.3293 -279.2136 -279.2025 -279.1786 -33.2211 -30.6606 -26.1713 -25.7509 -25.2857 -24.4240 -24.0331 -23.2782 -22.4645 -21.8483 -21.7281 -21.5213 -20.9555 -19.7822 -19.1448 -18.4281 -18.0028 -17.7803 -17.4165 -16.4304 -16.1205 -15.8020 -15.6326 -15.6123 -15.2730 -15.1720 -14.9397 -14.6300 -14.3312 -14.2239 -14.0676 -13.8589 -13.6271 -13.3924 -13.3299 -13.0857 -13.0697 -12.9289 -12.7063 -12.6185 -12.5079 -12.4338 -12.1095 -11.9753 -11.7868 -11.7306 -11.5210 -11.3841 -11.1296 -10.9886 -10.8485 -10.7128 -10.6921 -9.8929 -8.6629 0.3653 2.8756 3.2024 3.2364 3.3858 3.5608 3.6553 3.7335 4.0157 4.3546 4.4054 4.5285 4.5798 4.6340 4.7774 4.8291 4.9354 5.0106 5.1422 5.2943 5.3336 5.4807 5.5015 5.6282 5.6950 5.9306 5.9620 6.0296 6.1798 6.2748 6.3650 6.4324 6.4877 6.6416 6.6896 6.8859 7.0113 7.0731 7.2379 7.4013 7.4949 7.6006 7.7967 7.8171 7.9986 8.1169 8.2260 8.2838 8.4793 8.6445 8.7227 8.8746 8.8959 9.0094 9.1899 9.4030 9.6100 9.6522 9.7261 9.8034 10.1395 10.2187 10.6158 10.7415 10.7895 10.8966 11.0008 11.0514 11.2258 11.4062 11.4811 11.7694 11.8668 12.0089 12.1441 12.2978 12.4440 12.5876 12.6301 12.8127 12.8288 13.0123 13.0854 13.1426 13.1926 13.3624 13.3787 13.5656 13.5797 13.6234 13.6978 13.7648 13.9244 13.9931 14.0794 14.1908 14.2649 14.3094 14.4601 14.5949 14.6620 14.7201 14.8005 14.8842 14.9466 14.9809 15.0396 15.1755 15.2192 15.2676 15.3338 15.4098 15.5262 15.6599 15.7660 15.9134 16.1258 16.2381 16.3779 16.3925 16.5284 16.6916 16.7755 16.9237 17.0670 17.1870 17.3682 17.5577 17.7307 17.7872 18.1314 18.2434 18.5136 18.5943 18.6370 18.7460 18.9389 19.0108 19.1828 19.3108 19.3363 19.5273 19.8243 19.9755 20.3478 20.4725 20.7677 20.8462 20.9372 21.0791 21.2945 21.4348 21.5728 21.6984 22.0320 22.2772 22.3804 22.5675 22.6925 22.8400 23.0924 23.3782 23.4062 23.5582 23.7243 23.9500 24.2962 24.4179 24.5980 24.8597 25.0781 25.1985 25.4945 25.6025 25.7484 25.9209 26.0365 26.2238 26.3212 26.3873 26.6534 26.9308 27.1261 27.2967 27.3200 27.3965 27.6135 27.6242 27.8514 28.0427 28.2191 28.3408 28.3873 28.5886 28.7071 28.9084 28.9717 29.0760 29.2633 29.4131 29.4924 29.6441 29.7134 29.8843 30.1461 30.3592 30.4415 30.6118 30.7300 30.7749 30.9863 31.1680 31.3765 31.5879 31.6486 31.7748 31.9289 32.1115 32.2125 32.2991 32.4231 32.6981 32.9014 32.9950 33.0849 33.2395 33.3279 33.3653 33.5274 33.6565 33.8320 33.8984 34.0098 34.1509 34.3293 34.3726 34.4849 34.7154 34.8585 35.0427 35.1617 35.3392 35.4481 35.5471 35.6481 35.7403 35.9062 36.1571 36.3204 36.5966 36.7345 36.8484 37.1603 37.3563 37.4547 37.5751 37.8404 37.8869 38.0865 38.2093 38.5011 38.7256 38.8954 38.9552 39.2046 39.4030 39.4749 39.6922 39.7079 39.9154 40.0477 40.1991 40.3981 40.6975 40.7660 40.8214 40.9130 41.0017 41.1287 41.2365 41.4303 41.4706 41.5177 41.6452 41.8016 41.8843 42.0261 42.1659 42.4745 42.4881 42.5091 42.7382 42.7731 42.8615 43.0407 43.1396 43.1790 43.2398 43.4566 43.6652 43.6931 43.8003 44.0568 44.0859 44.3828 44.4603 44.4730 44.6668 44.8236 44.9502 45.0523 45.1260 45.3077 45.3715 45.5983 45.6891 45.9826 46.1265 46.2714 46.4415 46.5629 46.6476 46.9231 47.4543 47.5144 47.6765 47.8172 47.9308 48.0797 48.2532 48.3679 48.4556 48.8943 49.1339 49.3370 49.5689 49.8079 50.0310 50.2738 50.5052 50.8242 51.0818 51.5372 51.7681 51.9819 52.2988 52.5722 52.7679 52.9982 53.5598 53.7864 54.2993 54.5047 54.7941 55.0605 55.4003 55.6927 56.3159 56.7517 57.3481 57.6499 58.1797 58.4260 58.6147 58.8167 59.1600 59.5469 59.5961 60.0470 60.1762 60.2852 60.3925 60.6003 60.9633 61.0332 61.1727 61.3526 61.8942 62.0079 62.3826 63.1279 63.2560 63.4665 63.8838 64.2135 64.3667 64.8103 65.2371 65.6369 65.8160 65.9665 66.1300 66.5521 67.7594 68.1755 68.6112 68.8584 69.2017 69.5402 69.9024 70.2204 70.3091 70.3462 70.4232 70.8335 71.0619 71.1619 71.3089 71.5665 71.6167 71.9022 72.1245 72.2524 72.5252 72.7455 72.8424 73.0040 73.2310 73.4925 73.7145 73.8164 73.9824 74.2288 74.5255 74.7303 74.8907 75.1342 75.3908 75.4977 75.6747 76.0067 76.1664 76.5062 76.6950 77.0301 77.1765 77.3053 77.4590 77.8394 78.0665 78.0862 78.4588 78.5169 78.7693 78.8337 79.0370 79.0972 79.2740 79.4431 79.5029 79.5488 79.7434 79.9475 80.0335 80.0601 80.3017 80.4727 80.7446 80.9224 80.9784 81.1531 81.3283 81.4573 81.5484 81.6583 81.7901 82.0629 82.1420 82.2159 82.3305 82.4044 82.6947 82.8624 82.9394 83.0725 83.3274 83.4599 83.6033 83.8233 84.0477 84.1605 84.3352 84.4106 84.4632 84.5797 84.8369 84.9226 85.1430 85.2662 85.3309 85.3971 85.5687 85.6903 85.8101 86.0152 86.2223 86.3544 86.4119 86.5051 86.7226 86.8231 86.9191 87.1628 87.2042 87.3855 87.5607 87.6816 87.8755 87.9135 88.2156 88.4486 88.5759 88.6600 88.6966 88.8765 88.9268 89.0945 89.2862 89.3363 89.5077 89.6086 89.8502 89.9401 90.1101 90.3485 90.4936 90.6463 90.9989 91.0658 91.2412 91.2844 91.4227 91.4867 91.8131 91.9991 92.2120 92.4457 92.5380 92.6734 92.8266 92.9495 92.9942 93.1467 93.5248 93.7055 93.7858 93.8500 93.9761 94.1058 94.1910 94.3621 94.4585 94.5383 94.8461 94.9446 95.0484 95.6076 95.6289 95.7682 95.8383 96.2656 96.4546 96.5245 96.6658 96.9923 97.2183 97.3074 97.5062 97.5259 97.8381 97.8891 98.0759 98.2247 98.3846 98.5456 98.5931 98.8961 99.0461 99.1653 99.2780 99.3709 99.4188 99.5023 99.7457 100.0106 100.2448 100.3192 100.3731 100.6069 100.7657 100.8906 101.1069 101.2220 101.6069 101.8230 101.9309 102.0508 102.1522 102.3035 102.4181 102.5760 102.6681 102.9051 103.1850 103.4308 103.5427 103.7404 103.8506 104.0579 104.1744 104.2622 104.4262 104.5304 104.6658 104.9825 105.2245 105.3238 105.5504 105.7235 105.9842 106.3809 106.7543 106.8239 106.9028 107.0855 107.1499 107.2984 107.4745 107.7208 107.8618 108.1179 108.1997 108.2113 108.4419 108.6486 108.8986 108.9988 109.1389 109.2880 109.4428 109.5073 109.5381 109.7578 109.7665 110.1268 110.2472 110.6056 110.6477 110.6599 110.8195 110.9838 111.1594 111.1787 111.2994 111.4384 111.4987 111.7064 112.0807 112.1644 112.3374 112.5343 112.6286 112.6861 112.7836 112.8623 113.1258 113.2769 113.3448 113.5026 113.7067 113.9285 114.1763 114.2657 114.4493 114.4822 114.6224 114.6300 114.8716 114.9024 115.0395 115.1386 115.4688 115.5555 115.6371 115.9235 116.1469 116.3439 116.4012 116.5320 116.8319 116.8469 116.9661 117.2649 117.2948 117.3772 117.5065 117.7103 117.8682 117.9736 118.1372 118.4685 118.5943 118.6500 118.8634 119.0607 119.2456 119.4652 119.5281 119.6833 119.8517 120.0611 120.4492 120.4804 120.8713 120.9332 121.1321 121.2974 121.5328 121.6188 121.8126 122.0294 122.0722 122.2840 122.3653 122.4911 122.5660 122.8017 123.1163 123.3082 123.5633 123.5947 123.7040 123.9884 124.2108 124.4269 124.8183 125.3176 125.3709 125.5554 126.1645 126.4459 126.6451 127.0168 127.0947 127.1900 127.3317 127.5455 127.6680 128.0344 128.2385 128.5017 128.7078 128.7679 128.8726 129.1807 129.2834 129.3600 129.7914 129.8753 130.2263 130.2543 130.3982 130.6808 130.8813 131.2436 131.4685 131.6266 132.0196 132.2262 132.4521 132.4997 132.9472 133.0308 133.2634 133.5695 133.8320 133.8644 134.0282 134.2426 134.3572 134.5769 134.8614 135.0252 135.2870 135.3991 135.6882 135.7421 136.3657 136.5415 136.6746 136.9448 137.2173 137.6721 137.9571 138.3384 138.4029 138.5139 138.8253 138.9355 139.8642 139.9807 140.3296 140.4755 140.9589 141.1815 141.2270 141.2540 142.2479 142.2852 142.4969 142.6322 142.8717 142.9492 143.1079 143.3512 143.7656 144.0754 144.5603 144.7520 144.9339 145.1799 145.5405 145.6681 145.8093 145.9568 146.1984 146.8563 147.1272 147.2707 147.4855 147.6525 148.0029 148.2089 148.3068 148.3874 148.7283 148.9182 148.9591 149.0383 149.1127 149.2694 149.5717 149.6769 150.1078 150.1469 150.2537 150.3640 150.3987 150.6843 150.9898 151.0145 151.1577 151.8345 151.9307 152.1220 152.4068 152.5860 152.7907 152.9432 153.1015 153.3897 153.5395 153.7480 153.8804 154.2715 154.3598 154.6858 154.7776 154.9539 155.1000 155.7198 155.8930 156.1972 156.4298 156.6365 156.9680 157.0128 157.0449 157.3050 157.6261 157.9260 158.1829 158.2745 158.4731 158.6126 159.0090 159.2042 159.4099 159.6912 160.1636 160.4450 160.8467 161.1005 161.5095 162.0242 162.2464 163.0860 164.2241 165.4505 168.7495 172.6188 173.0887 173.2973 177.2363 178.8127 179.8707 183.0905 185.9382 186.8698 188.3560 193.1841 193.7388 196.5636 199.6270 205.2462 207.1271 625.1667 629.5582 633.5934 634.0506 636.6889 638.0125 638.9526 639.5758 640.0356 642.0512 642.8710 643.7023 646.1851 646.3818 648.2580 648.8224 651.6777 1199.3976 1209.8666 -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 -0.272536 -0.402783 0.083434 -0.178888 -0.125403 -0.185427 0.045417 -0.104394 -0.305313 -0.275239 -0.266780 -0.149108 -0.082095 0.035864 -0.267277 -0.159395 0.416751 0.030627 -0.254364 0.037761 0.066284 0.071635 0.080749 0.069089 0.075954 0.071307 0.033463 0.068972 0.087899 0.076900 0.089779 0.097321 0.085259 0.081289 0.077378 0.076028 0.081600 0.082485 0.097524 0.071805 0.090093 0.089105 0.123647 0.093758 0.094212 0.084158 0.079655 0.082255 0.099545 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 8.4028 5.9166 6.1789 6.1254 6.1854 5.9546 6.1044 6.3053 6.2752 6.2668 6.1491 6.0821 5.9641 6.2673 6.1594 5.5832 5.9694 6.2544 0.9622 0.9337 0.9284 0.9193 0.9309 0.9240 0.9287 0.9665 0.9310 0.9121 0.9231 0.9102 0.9027 0.9147 0.9187 0.9226 0.9240 0.9184 0.9175 0.9025 0.9282 0.9099 0.9109 0.8764 0.9062 0.9058 0.9158 0.9203 0.9177 0.9005 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 -0.4028 0.0834 -0.1789 -0.1254 -0.1854 0.0454 -0.1044 -0.3053 -0.2752 -0.2668 -0.1491 -0.0821 0.0359 -0.2673 -0.1594 0.4168 0.0306 -0.2544 0.0378 0.0663 0.0716 0.0807 0.0691 0.0760 0.0713 0.0335 0.0690 0.0879 0.0769 0.0898 0.0973 0.0853 0.0813 0.0774 0.0760 0.0816 0.0825 0.0975 0.0718 0.0901 0.0891 0.1236 0.0938 0.0942 0.0842 0.0797 0.0823 0.0995 2.1275 2.0949 3.7691 3.8945 3.8693 3.9138 3.8289 3.9257 3.9589 3.9384 3.9402 3.9068 3.9584 3.6778 3.9227 3.8060 4.2224 3.8838 3.9121 1.0218 1.0136 1.0125 1.0164 1.0046 1.0122 1.0109 1.0129 1.0192 1.0080 1.0057 1.0062 1.0056 1.0086 1.0050 1.0041 1.0068 1.0070 1.0073 1.0109 1.0318 0.9978 0.9973 1.0399 1.0369 0.9943 1.0132 1.0102 1.0055 1.0130 2.1275 2.0949 3.7691 3.8945 3.8693 3.9138 3.8289 3.9257 3.9589 3.9384 3.9402 3.9068 3.9584 3.6778 3.9227 3.8060 4.2224 3.8838 3.9121 1.0218 1.0136 1.0125 1.0164 1.0046 1.0122 1.0109 1.0129 1.0192 1.0080 1.0057 1.0062 1.0056 1.0086 1.0050 1.0041 1.0068 1.0070 1.0073 1.0109 1.0318 0.9978 0.9973 1.0399 1.0369 0.9943 1.0132 1.0102 1.0055 1.0130 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8956 1.9209 0.9432 0.9164 0.9334 1.0099 0.9114 1.0195 0.9941 0.9369 1.0071 1.0129 0.9426 1.0030 1.0065 0.9466 0.9484 1.0071 0.9586 1.0044 1.0070 0.9872 0.9970 0.9941 0.9978 0.9865 0.9934 0.9886 0.9978 0.9999 1.8755 0.9667 1.0620 0.9683 0.9172 1.6826 0.9918 0.9917 0.9843 1.0802 0.9903 0.9528 0.9862 0.9939 0.9848 0.9880 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 -0.019039921 -816.432332218125 -32.59780 32.24958 -0.34822 19.88430 -19.23036 0.65394 -1.55797 1.69786 0.13989 0.75396 1.91643