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 O C 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 1 1 1 2 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 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.1131,.2653,.5947;.0369,-.7763,2.5729;-3.6834,2.299,-1.4555;2.4977,-1.2642,-.0244;2.7404,.1979,.2121;1.9809,-.6012,1.2408;3.6472,-2.224,.1673;1.5595,-1.684,-1.13;4.082,.7346,.553;.5487,-.3945,1.5542;4.942,1.2527,-.3247;-1.5033,.5401,.7722;4.6664,1.3366,-1.7953;6.2649,1.8058,.111;-1.8607,1.8544,.09;-2.3597,-.4995,.0883;-3.2308,.054,-.7665;-3.0355,1.5156,-.8111;-2.2272,-1.9408,.4236;-4.2893,-.6202,-1.5704;-5.5344,-.9706,-.8058;-5.7466,-.795,.4906;2.1229,.8552,-.3918;2.5312,-.8719,2.1359;4.2526,-2.2794,-.7394;4.3091,-1.9271,.9794;3.2787,-3.2278,.3857;2.1243,-1.8272,-2.0533;1.0797,-2.6369,-.8956;.7805,-.9538,-1.3334;4.368,.7103,1.6006;-1.7312,.5598,1.8413;5.4721,.8675,-2.3649;4.6216,2.3781,-2.1245;3.7347,.8535,-2.0833;6.4109,1.7202,1.187;6.3559,2.8617,-.1561;7.0902,1.2878,-.3837;-1.0321,2.2244,-.5169;-2.1247,2.6474,.7899;-2.2822,-2.094,1.5022;-3.0033,-2.5398,-.0482;-1.2573,-2.3296,.1049;-3.8935,-1.5308,-2.0318;-4.5687,.0319,-2.4027;-6.3236,-1.4091,-1.4086;-6.6856,-1.0811,.9435;-5.0059,-.358,1.1476; 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 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1816.1946601181 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 1.970e-05 Time for diagonalization 0.274 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.230 sec Total time needed 0.513 sec 8 8 8 6 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 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.1131,.2653,.5947;.0369,-.7763,2.5729;-3.6834,2.299,-1.4555;2.4977,-1.2642,-.0244;2.7404,.1979,.2121;1.9809,-.6012,1.2408;3.6472,-2.224,.1673;1.5595,-1.684,-1.13;4.082,.7346,.553;.5487,-.3945,1.5542;4.942,1.2527,-.3247;-1.5033,.5401,.7722;4.6664,1.3366,-1.7953;6.2649,1.8058,.111;-1.8607,1.8544,.09;-2.3597,-.4995,.0883;-3.2308,.054,-.7665;-3.0355,1.5156,-.8111;-2.2272,-1.9408,.4236;-4.2893,-.6202,-1.5704;-5.5344,-.9706,-.8058;-5.7466,-.795,.4906;2.1229,.8552,-.3918;2.5312,-.8719,2.1359;4.2526,-2.2794,-.7394;4.3091,-1.9271,.9794;3.2787,-3.2278,.3857;2.1243,-1.8272,-2.0533;1.0797,-2.6369,-.8956;.7805,-.9538,-1.3334;4.368,.7103,1.6006;-1.7312,.5598,1.8413;5.4721,.8675,-2.3649;4.6216,2.3781,-2.1245;3.7347,.8535,-2.0833;6.4109,1.7202,1.187;6.3559,2.8617,-.1561;7.0902,1.2878,-.3837;-1.0321,2.2244,-.5169;-2.1247,2.6474,.7899;-2.2822,-2.094,1.5022;-3.0033,-2.5398,-.0482;-1.2573,-2.3296,.1049;-3.8935,-1.5308,-2.0318;-4.5687,.0319,-2.4027;-6.3236,-1.4091,-1.4086;-6.6856,-1.0811,.9435;-5.0059,-.358,1.1476; 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 4 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.1131,.2653,.5947;.0369,-.7763,2.5729;-3.6834,2.299,-1.4555;2.4977,-1.2642,-.0244;2.7404,.1979,.2121;1.9809,-.6012,1.2408;3.6472,-2.224,.1673;1.5595,-1.684,-1.13;4.082,.7346,.553;.5487,-.3945,1.5542;4.942,1.2527,-.3247;-1.5033,.5401,.7722;4.6664,1.3366,-1.7953;6.2649,1.8058,.111;-1.8607,1.8544,.09;-2.3597,-.4995,.0883;-3.2308,.054,-.7665;-3.0355,1.5156,-.8111;-2.2272,-1.9408,.4236;-4.2893,-.6202,-1.5704;-5.5344,-.9706,-.8058;-5.7466,-.795,.4906;2.1229,.8552,-.3918;2.5312,-.8719,2.1359;4.2526,-2.2794,-.7394;4.3091,-1.9271,.9794;3.2787,-3.2278,.3857;2.1243,-1.8272,-2.0533;1.0797,-2.6369,-.8956;.7805,-.9538,-1.3334;4.368,.7103,1.6006;-1.7312,.5598,1.8413;5.4721,.8675,-2.3649;4.6216,2.3781,-2.1245;3.7347,.8535,-2.0833;6.4109,1.7202,1.187;6.3559,2.8617,-.1561;7.0902,1.2878,-.3837;-1.0321,2.2244,-.5169;-2.1247,2.6474,.7899;-2.2822,-2.094,1.5022;-3.0033,-2.5398,-.0482;-1.2573,-2.3296,.1049;-3.8935,-1.5308,-2.0318;-4.5687,.0319,-2.4027;-6.3236,-1.4091,-1.4086;-6.6856,-1.0811,.9435;-5.0059,-.358,1.1476; -965.40249456 1816.19466012 -2781.59715468 -4918.19980929 2136.60265462 -1926.44357350 961.04107895 2.00453822 82.000093201699 82.000093201699 164.000186403399 -95.139819791600 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.8020 -522.9331 -522.8730 -283.3308 -281.9983 -281.7648 -280.6463 -280.5744 -280.2020 -280.1388 -280.0435 -279.9873 -279.9866 -279.9614 -279.9276 -279.8324 -279.5906 -279.5693 -279.5407 -279.5359 -279.5221 -279.4255 -33.6810 -31.5625 -31.1075 -27.6634 -27.0327 -25.4506 -25.1899 -24.0429 -23.6328 -23.2220 -22.5500 -22.1872 -22.1056 -21.7522 -21.4892 -20.3303 -19.1081 -18.4398 -18.3355 -18.3143 -17.4528 -17.0785 -16.4546 -16.1638 -15.9781 -15.7784 -15.6045 -15.4687 -15.2928 -15.1165 -14.9686 -14.7433 -14.5928 -14.4474 -14.3396 -14.0555 -13.8657 -13.7656 -13.6444 -13.4786 -13.3017 -13.2753 -13.1782 -13.0445 -12.9458 -12.8726 -12.7881 -12.6107 -12.3819 -12.1973 -12.1076 -11.7980 -11.1412 -10.9526 -10.3916 -10.2393 -9.7416 -9.6283 -9.3281 -8.7840 0.6679 2.1742 2.2793 2.3677 2.6992 2.9978 3.1177 3.4340 3.5611 3.6623 3.8711 4.1762 4.2013 4.4024 4.5208 4.6915 4.7764 4.9040 5.0864 5.1204 5.1408 5.2698 5.3335 5.5404 5.6485 5.7006 5.7620 5.9281 5.9673 6.0830 6.1284 6.2191 6.3170 6.3990 6.4456 6.6216 6.6605 6.8198 6.9781 7.1608 7.2024 7.3209 7.4816 7.5865 7.7055 7.7684 7.8696 8.0484 8.0810 8.4553 8.6087 8.6281 8.7308 9.0231 9.1021 9.3031 9.4280 9.5042 9.5607 9.8294 9.9840 10.2422 10.2730 10.3564 10.4587 10.5632 10.6440 10.7067 10.8535 11.1825 11.2615 11.4615 11.5197 11.6082 11.7309 12.0126 12.0216 12.1514 12.2355 12.3258 12.4182 12.5117 12.7046 12.7715 12.8094 12.9889 13.0350 13.1104 13.2475 13.3245 13.3616 13.5502 13.5921 13.6422 13.7389 13.8976 13.9724 14.0129 14.0919 14.2548 14.3052 14.4008 14.4427 14.5362 14.5561 14.6764 14.8427 14.9515 15.0404 15.0973 15.1449 15.1978 15.4315 15.5145 15.5417 15.6301 15.6930 15.7323 15.7842 15.9302 15.9938 16.1235 16.1824 16.4274 16.5083 16.5866 16.7063 16.7828 16.8507 16.9975 17.1952 17.2292 17.4274 17.5891 17.6284 17.7678 17.9118 18.1785 18.2905 18.6357 18.7647 18.7915 19.0400 19.0720 19.2906 19.4783 19.6510 19.7108 19.9795 20.0353 20.0639 20.2530 20.2992 20.6574 20.8758 21.2141 21.3400 21.3958 21.4591 21.8816 21.9138 22.0319 22.4101 22.6511 22.7247 22.8657 23.2019 23.2363 23.3813 23.5529 23.8342 23.9354 24.2291 24.3548 24.5510 24.6604 24.8916 24.9903 25.3496 25.7321 25.9528 25.9981 26.2129 26.3771 26.5399 26.6472 26.8740 26.9934 27.1743 27.2484 27.4410 27.5694 27.6214 27.7385 27.9024 27.9977 28.2898 28.3264 28.4459 28.5168 28.6779 28.7685 28.8011 28.9541 29.0121 29.2002 29.2583 29.3833 29.4944 29.7793 29.8312 30.0280 30.2489 30.3802 30.5091 30.6578 30.7689 30.8691 30.9409 30.9879 31.1954 31.3282 31.5060 31.6018 31.8325 31.9870 32.0716 32.2300 32.3043 32.4363 32.5896 32.6131 32.6918 32.9858 33.2308 33.2733 33.3535 33.6281 33.8070 33.8605 33.9550 34.0278 34.1087 34.4167 34.7066 34.9012 34.9630 35.1221 35.4648 35.5947 35.6608 35.6994 35.8156 35.9946 36.2114 36.2922 36.4011 36.5428 36.6802 36.8882 36.9904 37.1544 37.2365 37.4249 37.6852 37.7861 37.9435 38.1077 38.3598 38.4976 38.5565 38.6972 38.9274 38.9356 39.1537 39.3109 39.3299 39.4823 39.7187 39.9873 40.0605 40.2796 40.3406 40.4883 40.5991 40.8594 40.9173 41.0756 41.2507 41.4365 41.5467 41.6348 41.7435 41.8859 42.0937 42.1109 42.2187 42.2902 42.4512 42.5198 42.5784 42.6567 42.6995 42.8698 42.9629 43.0902 43.2336 43.3023 43.3878 43.4417 43.6891 43.7122 44.0419 44.0822 44.1833 44.4486 44.4690 44.7404 44.8588 45.0380 45.3337 45.4325 45.4818 45.5663 45.6776 45.8809 46.0752 46.1182 46.2343 46.4933 46.6010 46.9500 47.2378 47.3065 47.3681 47.6335 47.6998 48.0114 48.2382 48.4988 48.6390 48.7773 49.0646 49.2994 49.4879 49.6093 49.6570 50.1830 50.2725 50.5680 50.7308 51.1148 51.5519 51.6348 51.8219 52.0113 52.3221 52.4971 52.6895 52.9880 53.5881 53.6488 53.8966 54.3637 54.6489 55.1710 55.2862 55.4946 56.1032 56.5757 56.7832 57.0057 57.0981 57.4420 57.7574 57.9200 58.0484 58.3043 58.5504 58.6654 59.1523 59.4148 59.5692 59.8782 59.9633 60.3405 60.4707 60.6202 61.0531 61.4073 61.4543 61.6685 61.9737 62.1882 62.3762 62.6544 62.8559 62.9982 63.4050 63.6780 64.0560 64.4248 64.8961 65.3240 65.9058 66.1987 66.2287 66.6075 66.8004 67.0900 67.4851 67.8735 68.0897 68.6066 68.8000 69.3005 69.5560 69.7328 69.8999 70.4163 70.5510 70.6866 70.8221 71.2137 71.3751 71.5375 71.8300 72.0826 72.3770 72.4166 72.6987 72.9154 73.0403 73.0739 73.3065 73.6112 73.7173 73.9520 74.1075 74.4509 74.5519 74.6284 74.8585 74.9670 75.1586 75.3303 75.6029 75.8238 76.1204 76.2637 76.3344 76.4982 76.7223 76.8215 76.9777 77.2604 77.5044 77.6580 77.8867 77.9259 78.0770 78.2888 78.2907 78.4033 78.7484 78.8662 79.0141 79.1833 79.2081 79.3112 79.4987 79.6942 79.8758 80.2611 80.2996 80.4499 80.5085 80.6580 80.8265 80.9927 81.1172 81.2376 81.2860 81.4288 81.6609 81.7114 81.8747 82.0186 82.2272 82.3505 82.6517 82.8498 82.8612 82.9572 83.2532 83.4037 83.4771 83.6280 83.7985 83.9178 84.0710 84.1093 84.3491 84.4154 84.6270 84.6750 84.7305 84.8154 84.8514 85.2226 85.2988 85.4309 85.4474 85.5362 85.8310 86.0157 86.0644 86.2135 86.4171 86.5142 86.6874 86.7417 87.0647 87.2157 87.3344 87.4818 87.5941 87.7914 87.9481 88.1783 88.2631 88.4170 88.4942 88.7010 88.8009 88.8867 89.1511 89.3396 89.5245 89.6558 89.9060 90.0138 90.2379 90.4070 90.4160 90.7102 90.8377 90.9788 91.1201 91.3073 91.3625 91.4532 91.6842 91.8004 92.0406 92.1635 92.2669 92.3105 92.5871 92.7142 92.8456 93.0638 93.1892 93.3934 93.4332 93.5042 93.5475 93.8446 93.9290 94.1695 94.2681 94.4117 94.5299 94.6636 94.6873 94.8084 94.8535 95.3010 95.4908 95.5686 95.6409 95.8338 95.9948 96.1039 96.1364 96.3325 96.6142 96.8074 96.8848 97.0453 97.1444 97.2686 97.4521 97.5241 97.7107 97.8901 98.0472 98.0587 98.2745 98.3954 98.5376 98.6702 98.7321 98.7816 98.9589 99.2301 99.3872 99.7937 99.9191 100.0063 100.0738 100.2140 100.3219 100.5731 100.7028 100.7061 100.9612 101.0137 101.2380 101.5172 101.7474 101.7721 102.0198 102.2444 102.4647 102.5347 102.6996 102.7908 103.0399 103.1619 103.2237 103.3611 103.6684 103.7537 104.2285 104.3352 104.3991 104.7025 104.9281 105.1360 105.2610 105.3096 105.4975 105.6708 105.9993 106.1186 106.2317 106.4458 106.5657 106.6972 106.9694 107.1837 107.2785 107.4533 107.5120 107.5943 107.9066 108.1968 108.4039 108.5160 108.7159 108.8639 108.8868 109.1100 109.2175 109.2891 109.4489 109.7318 109.8110 109.8143 110.0351 110.1773 110.3597 110.5180 110.6058 110.8101 110.8938 111.0617 111.2506 111.4513 111.5158 111.6377 111.7761 112.0018 112.2476 112.2650 112.6221 112.6864 112.8692 112.9861 113.1907 113.2695 113.3733 113.5039 113.6678 113.9335 114.0101 114.0359 114.1875 114.3569 114.5337 114.6190 114.7382 114.9675 115.2220 115.3711 115.4577 115.7200 115.8114 115.9709 116.1357 116.2279 116.3463 116.4451 116.6207 116.7243 116.8559 117.1299 117.1807 117.2349 117.3889 117.6038 117.6830 117.9416 118.1551 118.2812 118.4103 118.6374 118.6689 118.9281 119.1164 119.2548 119.3936 119.5229 119.6605 119.9105 120.0249 120.1202 120.3721 120.4222 120.8050 121.0461 121.1456 121.3301 121.5210 121.5302 121.7676 122.2685 122.4283 122.6549 122.7984 122.9726 123.3671 123.5451 123.7283 123.9174 124.2633 124.5986 124.7745 124.8662 125.0943 125.3877 125.6448 125.8368 126.0230 126.1474 126.4736 126.9734 127.2497 127.3238 127.6614 127.7984 128.1051 128.7130 128.8120 129.0379 129.2282 129.3803 129.4430 129.6322 129.7347 130.0597 130.2090 130.2578 130.5238 130.7074 130.9439 131.0618 131.3886 131.4737 131.6637 131.8575 132.0045 132.1731 132.8697 133.2475 133.4146 133.6708 133.9251 134.1362 134.2531 134.3925 134.8782 135.2410 135.4383 135.7233 135.7440 136.0160 136.3731 136.7142 137.1210 137.6995 137.9101 138.3219 138.5943 138.7333 138.9763 139.0453 139.6511 139.9037 140.1257 140.1875 140.5780 140.7180 141.2407 141.3078 141.3988 141.5543 141.8202 142.0083 142.2945 142.4827 142.6525 142.9691 143.2564 143.5698 143.7076 143.9607 144.1303 144.2253 144.6018 144.8156 144.8384 145.0598 145.1820 145.4075 145.6199 145.7232 145.7767 146.1419 146.5728 146.7928 146.8511 147.1475 147.5103 147.6161 147.7562 147.8989 147.9143 148.0786 148.6085 148.6900 148.8730 148.9445 149.1496 149.4280 149.5051 149.5954 149.7609 150.0884 150.1854 150.4801 150.8019 151.0644 151.1673 151.2969 151.3973 151.5869 151.7711 152.1082 152.2832 152.4854 152.6738 152.9182 153.3004 153.8011 154.0413 154.3819 154.6247 154.7885 155.3343 155.9487 156.2015 156.4058 157.1949 157.3820 157.4770 157.6366 157.8000 157.9462 158.2331 158.5980 158.8492 158.9601 159.4285 159.6247 159.7899 160.0129 160.0484 160.1359 160.7740 160.8892 161.3213 161.9015 162.1124 165.2679 166.5629 169.0431 172.3518 172.9670 173.3760 174.8519 176.3178 177.2054 177.7481 178.9900 179.6921 182.3156 182.5820 186.1899 186.4635 187.4150 188.6145 189.1374 193.7189 194.3418 195.4492 196.4524 197.2132 198.6996 206.0667 208.9401 614.6057 622.4728 626.5593 626.8004 631.2440 633.9356 638.7203 639.2663 639.9887 641.0518 642.8315 643.0236 644.7998 645.7691 646.0575 647.7522 649.2779 650.4862 650.7728 1199.2520 1199.6085 1213.3345 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 O C 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 -0.273933 -0.363688 -0.324653 0.147367 0.009700 -0.138758 -0.240688 -0.324697 -0.221871 0.333829 -0.019788 0.204800 -0.237902 -0.211207 -0.133943 -0.108112 -0.058873 0.234109 -0.223851 -0.089521 -0.156541 -0.203241 0.100767 0.082156 0.085832 0.081696 0.094965 0.094543 0.094712 0.096283 0.091147 0.102614 0.085413 0.095306 0.078600 0.079654 0.086828 0.084433 0.087780 0.087686 0.118648 0.095744 0.103253 0.087094 0.096691 0.102217 0.102671 0.084728 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 O C 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 8.2739 8.3637 8.3247 5.8526 5.9903 6.1388 6.2407 6.3247 6.2219 5.6662 6.0198 5.7952 6.2379 6.2112 6.1339 6.1081 6.0589 5.7659 6.2239 6.0895 6.1565 6.2032 0.8992 0.9178 0.9142 0.9183 0.9050 0.9055 0.9053 0.9037 0.9089 0.8974 0.9146 0.9047 0.9214 0.9203 0.9132 0.9156 0.9122 0.9123 0.8814 0.9043 0.8967 0.9129 0.9033 0.8978 0.8973 0.9153 8.0000 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 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 -0.2739 -0.3637 -0.3247 0.1474 0.0097 -0.1388 -0.2407 -0.3247 -0.2219 0.3338 -0.0198 0.2048 -0.2379 -0.2112 -0.1339 -0.1081 -0.0589 0.2341 -0.2239 -0.0895 -0.1565 -0.2032 0.1008 0.0822 0.0858 0.0817 0.0950 0.0945 0.0947 0.0963 0.0911 0.1026 0.0854 0.0953 0.0786 0.0797 0.0868 0.0844 0.0878 0.0877 0.1186 0.0957 0.1033 0.0871 0.0967 0.1022 0.1027 0.0847 2.0832 2.1376 2.1790 3.6320 3.7705 3.9468 3.9104 3.9118 3.8756 4.2733 3.7367 3.7646 3.9467 3.9419 3.8811 3.7224 3.4000 4.1128 3.9436 3.8634 3.8806 3.9383 1.0155 1.0347 1.0046 1.0082 1.0042 1.0077 0.9986 1.0137 1.0154 1.0317 1.0009 1.0001 1.0102 1.0108 0.9976 0.9989 1.0300 1.0286 1.0086 1.0059 0.9999 0.9981 1.0237 1.0093 1.0108 1.0197 2.0832 2.1376 2.1790 3.6320 3.7705 3.9468 3.9104 3.9118 3.8756 4.2733 3.7367 3.7646 3.9467 3.9419 3.8811 3.7224 3.4000 4.1128 3.9436 3.8634 3.8806 3.9383 1.0155 1.0347 1.0046 1.0082 1.0042 1.0077 0.9986 1.0137 1.0154 1.0317 1.0009 1.0001 1.0102 1.0108 0.9976 0.9989 1.0300 1.0286 1.0086 1.0059 0.9999 0.9981 1.0237 1.0093 1.0108 1.0197 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.1624 0.8212 1.9684 2.1360 0.8880 0.9006 0.9402 0.9147 0.9364 0.9400 1.0004 1.0480 1.0159 0.9933 0.9844 0.9926 0.9924 1.0045 0.9941 1.8559 0.9988 0.9641 0.9693 0.9165 0.9768 0.9881 0.9848 0.9861 1.0021 0.9986 0.9813 0.9855 0.9922 0.9874 0.9920 1.6377 0.9719 0.9784 0.9099 0.9797 0.9993 0.9688 0.9585 1.0116 0.9814 1.9074 0.9886 0.9947 0.9980 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 32 12 33 12 34 13 35 13 36 13 37 14 17 14 38 14 39 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 43 19 44 20 21 20 45 21 46 21 47 -0.024398487 -965.426893044253 19.42453 -18.26065 1.16388 -7.54541 6.75771 -0.78769 -6.11897 5.74407 -0.37490 1.45452 3.69710