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 O O C 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 1 1 2 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 3 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;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;s20;/rC:3.8404,-.4135,.3405;3.2903,-2.2715,-.7756;-4.242,-.4395,.052;-3.6263,.5133,-.9778;-3.0038,1.7849,-.4113;-2.2996,2.6023,-1.4902;-1.5238,3.8273,-.9945;-3.2199,-.9269,1.0924;-5.4541,.1621,.7552;-2.4288,4.8613,-.3323;-.3678,3.4436,-.0738;-1.9978,-1.5251,.4831;-.7615,-1.0483,.6518;.4565,-1.5995,.0643;.3249,-2.8163,-.7968;1.6105,-.9622,.3457;2.9575,-1.3281,-.1079;5.2069,-.6419,.0377;5.8088,-1.6326,.9201;6.3243,-2.4283,1.6538;-4.5869,-1.3207,-.5026;-2.8582,-.026,-1.5413;-4.3959,.7823,-1.709;-3.7709,2.3922,.0773;-2.2824,1.52,.3655;-3.0371,2.9253,-2.233;-1.6039,1.9468,-2.0251;-1.0881,4.2959,-1.8841;-3.7092,-1.6775,1.723;-2.9419,-.107,1.7603;-6.2036,.4941,.0355;-5.9308,-.566,1.4135;-5.1811,1.0227,1.3682;-3.2574,5.1447,-.984;-1.8755,5.7701,-.0907;-2.8552,4.4866,.6001;.2745,2.6883,-.5306;.2539,4.3103,.1558;-.7232,3.0441,.878;-2.1579,-2.3971,-.1451;-.6297,-.1726,1.2816;1.2721,-3.1499,-1.2009;-.3543,-2.6156,-1.6275;-.1105,-3.6355,-.2215;1.5665,-.0847,.9801;5.6999,.3211,.1746;5.3381,-.9443,-1.0038;6.7693,-3.1439,2.3017; 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 1288 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 1012 ENuc 1498.8958301573 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 1.594e-05 Time for diagonalization 0.198 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.184 sec Total time needed 0.386 sec 8 8 6 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 1 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;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;s20;/rC:3.8404,-.4135,.3405;3.2903,-2.2715,-.7756;-4.242,-.4395,.052;-3.6263,.5133,-.9778;-3.0038,1.7849,-.4113;-2.2996,2.6023,-1.4902;-1.5238,3.8273,-.9945;-3.2199,-.9269,1.0924;-5.4541,.1621,.7552;-2.4288,4.8613,-.3323;-.3678,3.4436,-.0738;-1.9978,-1.5251,.4831;-.7615,-1.0483,.6518;.4565,-1.5995,.0643;.3248,-2.8163,-.7968;1.6105,-.9622,.3457;2.9575,-1.3281,-.1079;5.2069,-.6419,.0377;5.8088,-1.6326,.9201;6.3243,-2.4283,1.6538;-4.5869,-1.3207,-.5026;-2.8582,-.026,-1.5413;-4.3959,.7823,-1.709;-3.7709,2.3922,.0773;-2.2824,1.52,.3655;-3.0371,2.9253,-2.233;-1.6039,1.9468,-2.0251;-1.0881,4.2959,-1.8841;-3.7092,-1.6775,1.723;-2.9419,-.107,1.7603;-6.2036,.4941,.0355;-5.9308,-.566,1.4135;-5.1811,1.0227,1.3682;-3.2574,5.1447,-.984;-1.8755,5.7701,-.0907;-2.8552,4.4866,.6001;.2745,2.6883,-.5306;.2539,4.3103,.1558;-.7232,3.0441,.878;-2.1579,-2.3971,-.1451;-.6297,-.1726,1.2816;1.2721,-3.1499,-1.2009;-.3543,-2.6156,-1.6275;-.1105,-3.6355,-.2215;1.5665,-.0847,.9801;5.6999,.3211,.1746;5.3381,-.9443,-1.0038;6.7693,-3.1439,2.3017; 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 4 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;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;s20;/rC:3.8404,-.4135,.3405;3.2903,-2.2715,-.7756;-4.242,-.4395,.052;-3.6263,.5133,-.9778;-3.0038,1.7849,-.4113;-2.2996,2.6023,-1.4902;-1.5238,3.8273,-.9945;-3.2199,-.9269,1.0924;-5.4541,.1621,.7552;-2.4288,4.8613,-.3323;-.3678,3.4436,-.0738;-1.9978,-1.5251,.4831;-.7615,-1.0483,.6518;.4565,-1.5995,.0643;.3249,-2.8163,-.7968;1.6105,-.9622,.3457;2.9575,-1.3281,-.1079;5.2069,-.6419,.0377;5.8088,-1.6326,.9201;6.3243,-2.4283,1.6538;-4.5869,-1.3207,-.5026;-2.8582,-.026,-1.5413;-4.3959,.7823,-1.709;-3.7709,2.3922,.0773;-2.2824,1.52,.3655;-3.0371,2.9253,-2.233;-1.6039,1.9468,-2.0251;-1.0881,4.2959,-1.8841;-3.7092,-1.6775,1.723;-2.9419,-.107,1.7603;-6.2036,.4941,.0355;-5.9308,-.566,1.4135;-5.1811,1.0227,1.3682;-3.2574,5.1447,-.984;-1.8755,5.7701,-.0907;-2.8552,4.4866,.6001;.2745,2.6883,-.5306;.2539,4.3103,.1558;-.7232,3.0441,.878;-2.1579,-2.3971,-.1451;-.6297,-.1726,1.2816;1.2721,-3.1499,-1.2009;-.3543,-2.6156,-1.6275;-.1105,-3.6355,-.2215;1.5665,-.0847,.9801;5.6999,.3211,.1746;5.3381,-.9443,-1.0038;6.7693,-3.1439,2.3017; -853.22830445 1498.89583016 -2352.12413460 -4131.88548465 1779.76135005 -1702.41638181 849.18807736 2.00475775 76.000167091912 76.000167091912 152.000334183823 -85.613571081057 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.6125 -522.7830 -283.1383 -281.8827 -280.6722 -280.0366 -279.8556 -279.8316 -279.8244 -279.7908 -279.7413 -279.6172 -279.6088 -279.4153 -279.3930 -279.3424 -279.3272 -279.3204 -279.1593 -279.1580 -33.5032 -30.9119 -26.2641 -25.7631 -25.2666 -24.7920 -24.1203 -23.4333 -23.0145 -22.1510 -21.7929 -21.6740 -21.4946 -20.0978 -19.8665 -18.6757 -17.9906 -17.7663 -17.6184 -17.4194 -16.5501 -16.3882 -16.2714 -15.7539 -15.5897 -15.5116 -15.2453 -14.9597 -14.6166 -14.5063 -14.4149 -14.1385 -14.0298 -13.9659 -13.5332 -13.0139 -13.0052 -12.8984 -12.8440 -12.8239 -12.7202 -12.4567 -12.2279 -11.9427 -11.6927 -11.5827 -11.3780 -11.2131 -11.0955 -11.0355 -10.8183 -10.6228 -10.4707 -10.1415 -9.9281 -8.7442 0.2413 2.6586 2.7709 2.9190 3.1089 3.2372 3.3226 3.3984 3.8367 3.9596 4.0599 4.2571 4.2941 4.3658 4.4703 4.6020 4.8575 4.8815 5.0470 5.2632 5.3196 5.3837 5.4073 5.5703 5.6495 5.7715 5.8381 6.0274 6.1010 6.2010 6.3081 6.3926 6.5114 6.6311 6.8423 6.9286 7.0683 7.1346 7.2116 7.3157 7.3916 7.5452 7.7163 7.8202 7.9350 8.0482 8.0989 8.2981 8.3985 8.4631 8.4986 8.7227 8.8622 8.9704 9.1022 9.1437 9.2304 9.3914 9.5860 9.8374 9.9030 10.0396 10.0823 10.2553 10.3868 10.5172 10.6331 10.9021 11.0152 11.1909 11.3159 11.5093 11.6922 11.9729 12.1249 12.1504 12.3136 12.3470 12.4328 12.4893 12.7949 12.8323 12.9688 12.9785 13.0485 13.0795 13.2139 13.4120 13.5574 13.6557 13.6704 13.8164 13.8498 13.9640 14.0552 14.1235 14.2746 14.3320 14.4361 14.4800 14.5151 14.5653 14.6931 14.7030 14.8345 14.9005 14.9855 15.0378 15.0966 15.2358 15.2703 15.3867 15.5904 15.7252 15.7568 15.9714 16.0910 16.1037 16.2511 16.4720 16.6571 16.7604 16.7881 16.9001 16.9405 17.0922 17.1570 17.3626 17.4752 17.6153 17.7452 17.9748 18.1124 18.2039 18.3577 18.4071 18.5913 18.7960 18.8883 19.1405 19.1904 19.4383 19.6221 19.7988 20.0009 20.1516 20.2462 20.2824 20.3642 20.7041 20.9632 21.0512 21.1611 21.4331 21.6000 21.8541 22.0562 22.3633 22.4891 22.7077 22.8622 22.9487 23.0243 23.2843 23.4821 23.5886 23.7894 24.0034 24.1149 24.4809 24.5279 24.6495 24.7167 24.8995 25.3131 25.3582 25.5729 25.7779 26.0006 26.1795 26.1995 26.3760 26.6601 26.9734 27.0831 27.2510 27.3202 27.3984 27.5900 27.6995 27.9498 28.0476 28.2304 28.4292 28.5216 28.5871 28.6103 28.7354 28.8335 28.8999 29.0084 29.1875 29.2354 29.4311 29.5218 29.6696 29.8637 29.9189 30.0944 30.1483 30.4240 30.5584 30.7839 30.8786 31.0183 31.1783 31.4466 31.5312 31.6119 31.8996 31.9422 32.0850 32.2507 32.4215 32.5192 32.5562 32.7369 33.0273 33.1345 33.3412 33.4192 33.5732 33.6622 33.9339 33.9785 34.2410 34.3086 34.4199 34.6060 34.7434 34.9020 35.0285 35.1655 35.3148 35.4717 35.5997 35.8911 36.0234 36.1615 36.2887 36.5323 36.7151 36.7663 36.9935 37.2549 37.3004 37.4338 37.5310 37.6487 37.7686 37.8305 38.0865 38.1585 38.4350 38.5283 38.8189 39.0705 39.1298 39.3504 39.4305 39.6114 39.7499 39.8871 40.0552 40.2378 40.3085 40.5107 40.6101 40.8079 40.8624 41.0817 41.2452 41.4393 41.5429 41.6588 41.7290 41.8797 42.0767 42.1190 42.2938 42.3711 42.4992 42.6270 42.6733 42.8575 43.0593 43.1673 43.2291 43.3511 43.5295 43.6357 43.7376 43.7581 43.9181 44.0069 44.1752 44.3170 44.5254 44.5429 44.7302 44.8723 44.9703 45.0239 45.1425 45.2510 45.4512 45.5646 45.7864 45.9287 46.1141 46.2696 46.3636 46.6993 46.7580 46.8314 47.2262 47.3099 47.5739 47.6952 47.9298 48.1171 48.2616 48.5296 48.9023 49.0531 49.3159 49.4936 49.7725 49.7958 50.1752 50.3039 50.6007 50.8824 51.1313 51.6950 51.9213 52.0875 52.1882 52.5199 52.7752 52.8653 53.2078 53.4146 53.6263 53.7320 54.2192 54.5250 54.9699 55.2330 55.5091 56.2272 56.2502 56.5418 57.1280 57.7337 57.8205 58.0134 58.4278 58.5882 58.9346 59.3938 59.6621 59.9450 60.0660 60.2100 60.3915 60.7351 60.9714 61.0316 61.4400 61.6160 61.8543 62.5333 62.8503 63.0871 63.2966 63.6661 63.8275 64.2440 64.6054 64.9367 65.1077 65.3685 65.4764 65.5224 65.9516 66.6219 66.9022 67.9495 68.4394 68.5702 68.8468 69.3626 69.7314 69.9654 70.1924 70.2866 70.4832 70.7265 71.0002 71.1331 71.3284 71.3717 71.5772 71.7699 71.8463 71.9537 72.1929 72.3718 72.5720 72.6656 72.8768 73.2462 73.6263 73.6692 73.9736 74.2025 74.4111 74.5230 74.6776 74.9192 75.0969 75.3675 75.7518 75.8699 75.9848 76.0705 76.2571 76.6824 76.7363 76.9260 77.1294 77.2936 77.5210 77.7063 77.8223 78.1650 78.3641 78.6853 78.9190 78.9953 79.0646 79.2438 79.2500 79.3292 79.4326 79.5267 79.5846 79.5928 79.9258 80.0317 80.1868 80.2286 80.4361 80.5686 80.7086 80.8508 80.9805 81.0595 81.2232 81.3549 81.5408 81.6608 81.7521 81.9719 82.2806 82.2911 82.4043 82.5219 82.7145 82.8289 82.9730 83.1024 83.3309 83.5016 83.5761 83.7119 83.9613 84.0174 84.0918 84.1988 84.3775 84.4648 84.5448 84.6710 84.8029 84.9625 85.0151 85.0480 85.1540 85.3023 85.5394 85.6374 85.7602 85.9425 85.9920 86.1274 86.3154 86.4575 86.6328 86.7819 86.9078 87.1359 87.3155 87.5360 87.6320 87.8873 87.9542 88.0210 88.0755 88.2829 88.4334 88.8063 88.8743 88.9685 89.0165 89.1532 89.2310 89.4081 89.4341 89.6156 89.9609 90.0645 90.0907 90.5354 90.6722 90.7548 90.8327 91.2893 91.3653 91.4516 91.6395 91.8767 92.1053 92.2212 92.3283 92.4496 92.5730 92.8091 92.9216 92.9851 93.0792 93.2858 93.5187 93.5651 93.6509 93.8470 93.9428 94.0270 94.2100 94.3193 94.4517 94.6386 94.8020 95.0362 95.2343 95.3803 95.7019 95.8570 95.9487 95.9986 96.2683 96.4584 96.7414 96.9290 97.1636 97.3247 97.5843 97.7033 97.8566 97.9231 98.0769 98.2724 98.3505 98.5511 98.5918 98.6548 98.8585 98.9435 99.2541 99.3182 99.3483 99.5048 99.8237 100.0452 100.4067 100.4698 100.6472 100.9316 101.0932 101.3277 101.4315 101.5928 101.7068 101.7488 101.9284 102.0927 102.2599 102.2850 102.4334 102.7061 102.8884 103.0636 103.2090 103.2771 103.4306 103.4970 103.5520 103.7587 103.9509 104.0454 104.3744 104.6605 104.8732 105.0873 105.3779 105.5517 105.6694 106.1174 106.1585 106.3606 106.4854 106.7432 107.0641 107.3739 107.4921 107.6043 107.8075 108.0581 108.2376 108.3908 108.5736 108.7112 108.8729 109.0152 109.0690 109.2156 109.2878 109.4337 109.7539 109.8739 110.0630 110.1501 110.3756 110.4874 110.6550 110.9624 111.0108 111.1272 111.4103 111.5242 111.8066 111.8610 111.9925 112.0549 112.4427 112.4977 112.6411 113.0214 113.1400 113.1625 113.2824 113.3854 113.4923 113.8127 113.8290 113.8973 114.1696 114.2444 114.3817 114.5293 114.6856 114.8794 114.9579 115.1006 115.2749 115.5548 115.5809 116.0303 116.0873 116.1644 116.2601 116.3840 116.4669 116.6315 116.7546 116.9788 117.1579 117.2861 117.3924 117.4745 117.6315 117.8506 117.8761 117.9862 118.1140 118.3972 118.6078 118.7975 119.1220 119.2366 119.3867 119.5044 119.9104 119.9708 120.0256 120.0754 120.2866 120.5513 120.6554 120.8047 120.9814 121.2695 121.4278 121.5598 121.6171 121.7089 121.8494 122.1337 122.2459 122.4229 122.5979 122.7418 123.1946 123.3198 123.7551 124.0384 124.1637 124.4770 124.8098 125.1275 125.2402 125.3036 125.8614 126.3130 126.5709 126.7299 127.1090 127.3009 127.4654 127.6007 127.7770 128.0466 128.2011 128.4458 128.6574 129.0073 129.1371 129.4977 129.5234 129.8478 130.0005 130.0835 130.3750 130.5542 130.6798 131.0634 131.3544 131.6014 131.6387 131.9236 132.0732 132.1825 132.4995 132.7422 132.9989 133.1870 133.2575 133.5941 133.8524 134.0952 134.3328 134.7316 134.8464 134.9816 135.3070 135.3909 135.7930 136.0155 136.2735 136.7074 136.7504 137.1925 137.3068 137.6428 137.8956 138.0921 138.4432 138.9783 139.4100 139.5750 139.9703 140.0522 140.2540 140.6764 141.0515 141.2110 141.5852 141.7624 141.9461 142.0139 142.2476 142.6130 142.6249 142.8562 142.8874 143.4035 143.4938 143.7875 144.0355 144.5255 144.7227 145.0398 145.4000 145.4491 145.7436 146.0406 146.2588 146.3046 146.5060 146.7742 147.0332 147.1280 147.1729 147.4078 147.5985 147.6263 147.8365 148.5928 148.6792 148.8986 149.0053 149.0868 149.4535 149.5995 149.9620 150.0946 150.2776 150.4692 150.7185 150.8516 150.9698 151.2961 151.5750 151.7617 152.0395 152.3108 152.5635 152.9726 153.1753 153.4374 153.4989 153.5739 153.7652 154.0502 154.1824 154.3410 154.6535 154.9589 154.9971 155.7541 156.2613 156.4736 156.8567 156.9508 157.0173 157.1315 157.5197 157.6416 157.9482 158.3004 158.5275 158.7337 158.9465 159.1095 159.6648 159.7228 159.8980 160.0790 160.6102 160.8384 161.2029 161.4011 162.2537 162.5269 162.6954 164.2383 165.4716 167.9113 168.5042 172.3047 172.8636 173.1788 177.1274 178.8598 179.4692 183.1325 185.8542 186.6882 188.1862 192.9247 193.3988 196.5199 199.2573 204.8357 206.8040 625.6842 630.1562 633.5622 634.7135 634.8094 636.6388 638.2435 640.1563 641.8292 642.3852 642.9230 643.6451 644.1164 646.0223 648.3746 648.5828 649.7844 651.7473 1199.0236 1209.2794 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 O O C 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 -0.261564 -0.382755 0.063297 -0.141884 -0.166887 -0.149231 0.065949 -0.156830 -0.302997 -0.289333 -0.294106 -0.106272 -0.103886 0.048812 -0.266421 -0.173434 0.420693 -0.011920 -0.365959 0.069293 0.054830 0.074618 0.082591 0.085101 0.046916 0.073119 0.073673 0.038649 0.094383 0.073657 0.089015 0.087954 0.077555 0.086162 0.087462 0.072892 0.091277 0.090349 0.068865 0.103069 0.070770 0.123160 0.087900 0.093807 0.095689 0.115871 0.125693 0.240406 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 O O C 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 8.2616 8.3828 5.9367 6.1419 6.1669 6.1492 5.9341 6.1568 6.3030 6.2893 6.2941 6.1063 6.1039 5.9512 6.2664 6.1734 5.5793 6.0119 6.3660 5.9307 0.9452 0.9254 0.9174 0.9149 0.9531 0.9269 0.9263 0.9614 0.9056 0.9263 0.9110 0.9120 0.9224 0.9138 0.9125 0.9271 0.9087 0.9097 0.9311 0.8969 0.9292 0.8768 0.9121 0.9062 0.9043 0.8841 0.8743 0.7596 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 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 -0.2616 -0.3828 0.0633 -0.1419 -0.1669 -0.1492 0.0659 -0.1568 -0.3030 -0.2893 -0.2941 -0.1063 -0.1039 0.0488 -0.2664 -0.1734 0.4207 -0.0119 -0.3660 0.0693 0.0548 0.0746 0.0826 0.0851 0.0469 0.0731 0.0737 0.0386 0.0944 0.0737 0.0890 0.0880 0.0776 0.0862 0.0875 0.0729 0.0913 0.0903 0.0689 0.1031 0.0708 0.1232 0.0879 0.0938 0.0957 0.1159 0.1257 0.2404 2.1316 2.1200 3.8076 3.8803 3.8728 3.8919 3.8438 3.9379 3.9613 3.9485 3.9519 3.8567 3.9400 3.6559 3.9241 3.7936 4.2183 3.9833 3.7931 3.6835 1.0116 1.0133 1.0098 1.0021 1.0071 1.0113 1.0128 1.0099 1.0091 1.0060 1.0055 1.0066 1.0003 1.0048 1.0075 1.0007 1.0046 1.0094 0.9998 1.0071 1.0294 1.0391 0.9978 0.9978 1.0366 0.9851 1.0015 0.9742 2.1316 2.1200 3.8076 3.8803 3.8728 3.8919 3.8438 3.9379 3.9613 3.9485 3.9519 3.8567 3.9400 3.6559 3.9241 3.7936 4.2183 3.9833 3.7931 3.6835 1.0116 1.0133 1.0098 1.0021 1.0071 1.0113 1.0128 1.0099 1.0091 1.0060 1.0055 1.0066 1.0003 1.0048 1.0075 1.0007 1.0046 1.0094 0.9998 1.0071 1.0294 1.0391 0.9978 0.9978 1.0366 0.9851 1.0015 0.9742 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.1539 0.9370 1.9441 0.9422 0.9142 0.9350 1.0129 0.9179 1.0105 1.0060 0.9120 0.9978 1.0097 0.9422 1.0091 1.0181 0.9392 0.9457 1.0142 0.9441 0.9963 1.0124 0.9989 0.9959 0.9914 0.9956 0.9965 0.9881 0.9981 0.9978 0.9851 1.8484 0.9767 1.0567 0.9757 0.9206 1.6642 0.9851 0.9917 0.9911 1.0814 0.9952 1.0479 0.9695 1.0338 2.7711 0.9247 0 16 0 17 1 16 2 3 2 7 2 8 2 20 3 4 3 21 3 22 4 5 4 23 4 24 5 6 5 25 5 26 6 9 6 10 6 27 7 11 7 28 7 29 8 30 8 31 8 32 9 33 9 34 9 35 10 36 10 37 10 38 11 12 11 39 12 13 12 40 13 14 13 15 14 41 14 42 14 43 15 16 15 44 17 18 17 45 17 46 18 19 19 47 -0.020757746 -853.249062191310 -35.94844 35.14624 -0.80220 19.88144 -19.46564 0.41580 -2.51642 2.65805 0.14163 0.91459 2.32471