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:-.2885,.0225,.9467;.5737,-1.9986,.4888;-4.7338,1.2535,1.2309;3.0574,-.7848,2.0118;3.288,-.799,.5404;2.0124,-.184,1.084;3.8084,.2153,2.8583;2.795,-2.0888,2.7246;4.3145,.0513,-.1151;.7223,-.8481,.8106;4.218,.5549,-1.3462;-1.6215,-.4141,.6816;3.0265,.3405,-2.2289;5.3164,1.3809,-1.9432;-2.5949,.1892,1.6859;-2.0847,.094,-.6618;-3.2473,.7539,-.5737;-3.6899,.8043,.8322;-1.2964,-.1958,-1.886;-4.072,1.3299,-1.6822;-4.8741,.2679,-2.3738;-4.8059,-.0074,-3.6689;3.1261,-1.7683,.0748;1.9651,.8989,1.0927;3.9643,1.1646,2.3459;3.2626,.4234,3.7799;4.7888,-.1762,3.1374;2.1943,-1.9294,3.6221;2.2809,-2.8159,2.101;3.7426,-2.5306,3.0383;5.2217,.245,.4501;-1.6548,-1.5067,.6924;2.2661,-.2907,-1.7736;3.3242,-.1269,-3.1706;2.5621,1.2949,-2.4913;4.9539,2.3736,-2.2219;5.7006,.9225,-2.8578;6.1522,1.5098,-1.2567;-2.1151,.9733,2.2755;-3.006,-.5378,2.3865;-1.8178,.1091,-2.7904;-.3335,.32,-1.8578;-1.0786,-1.2627,-1.9601;-3.4387,1.8506,-2.4039;-4.7496,2.0753,-1.2571;-5.5474,-.3013,-1.7405;-5.4087,-.7857,-4.116;-4.1505,.541,-4.3354; 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 1799.9591789955 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 1.782e-05 Time for diagonalization 0.335 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.267 sec Total time needed 0.615 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:-.2885,.0225,.9467;.5737,-1.9986,.4888;-4.7338,1.2535,1.2309;3.0574,-.7848,2.0118;3.288,-.799,.5404;2.0124,-.184,1.084;3.8084,.2153,2.8583;2.795,-2.0888,2.7246;4.3145,.0513,-.1151;.7223,-.8481,.8106;4.218,.5549,-1.3462;-1.6215,-.4141,.6816;3.0265,.3405,-2.2289;5.3164,1.3809,-1.9432;-2.5949,.1892,1.6859;-2.0847,.094,-.6618;-3.2473,.7539,-.5737;-3.6899,.8043,.8322;-1.2964,-.1958,-1.886;-4.072,1.3299,-1.6822;-4.8741,.2679,-2.3738;-4.8059,-.0074,-3.6689;3.1261,-1.7683,.0748;1.9651,.8989,1.0927;3.9643,1.1646,2.3459;3.2626,.4234,3.7799;4.7888,-.1762,3.1374;2.1943,-1.9294,3.6221;2.2809,-2.8159,2.101;3.7426,-2.5306,3.0383;5.2217,.245,.4501;-1.6548,-1.5067,.6924;2.2661,-.2907,-1.7736;3.3242,-.1269,-3.1706;2.5621,1.2949,-2.4913;4.9539,2.3736,-2.2219;5.7006,.9225,-2.8578;6.1522,1.5098,-1.2567;-2.1151,.9733,2.2755;-3.006,-.5378,2.3865;-1.8178,.1091,-2.7904;-.3335,.32,-1.8578;-1.0786,-1.2627,-1.9601;-3.4387,1.8506,-2.4039;-4.7496,2.0753,-1.2571;-5.5474,-.3013,-1.7405;-5.4087,-.7857,-4.116;-4.1505,.541,-4.3354; 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:-.2885,.0225,.9467;.5737,-1.9986,.4888;-4.7338,1.2535,1.2309;3.0574,-.7848,2.0118;3.288,-.799,.5404;2.0124,-.184,1.084;3.8084,.2153,2.8583;2.795,-2.0888,2.7246;4.3145,.0513,-.1151;.7223,-.8481,.8106;4.218,.5549,-1.3462;-1.6215,-.4141,.6816;3.0265,.3405,-2.2289;5.3164,1.3809,-1.9432;-2.5949,.1892,1.6859;-2.0847,.094,-.6618;-3.2473,.7539,-.5737;-3.6899,.8043,.8322;-1.2964,-.1958,-1.886;-4.072,1.3299,-1.6822;-4.8741,.2679,-2.3738;-4.8059,-.0074,-3.6689;3.1261,-1.7683,.0748;1.9651,.8989,1.0927;3.9643,1.1646,2.3459;3.2626,.4234,3.7799;4.7888,-.1762,3.1374;2.1943,-1.9294,3.6221;2.2809,-2.8159,2.101;3.7426,-2.5306,3.0383;5.2217,.245,.4501;-1.6548,-1.5067,.6924;2.2661,-.2907,-1.7736;3.3242,-.1269,-3.1706;2.5621,1.2949,-2.4913;4.9539,2.3736,-2.2219;5.7006,.9225,-2.8578;6.1522,1.5098,-1.2567;-2.1151,.9733,2.2755;-3.006,-.5378,2.3865;-1.8178,.1091,-2.7904;-.3335,.32,-1.8578;-1.0786,-1.2627,-1.9601;-3.4387,1.8506,-2.4039;-4.7496,2.0753,-1.2571;-5.5474,-.3013,-1.7405;-5.4087,-.7857,-4.116;-4.1505,.541,-4.3354; -965.40571607 1799.95917900 -2765.36489507 -4885.82182522 2120.45693015 -1926.44344378 961.03772771 2.00454507 81.999862387595 81.999862387595 163.999724775189 -95.137349183663 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 -524.7767 -522.9922 -522.8839 -283.3395 -282.0064 -281.7024 -280.6365 -280.5125 -280.1608 -280.0842 -280.0573 -280.0102 -279.9440 -279.9414 -279.9165 -279.8731 -279.5680 -279.5661 -279.5370 -279.5202 -279.4893 -279.3697 -33.6523 -31.5671 -31.1390 -27.5854 -27.0441 -25.4487 -25.1983 -24.0761 -23.5883 -23.2620 -22.5849 -22.1705 -22.1068 -21.7347 -21.4168 -20.1930 -18.8319 -18.4266 -18.2402 -18.2113 -17.3474 -17.2912 -16.7547 -16.1476 -16.0363 -15.7280 -15.6613 -15.3765 -15.3429 -14.9228 -14.8799 -14.7528 -14.5619 -14.4861 -14.2541 -14.1264 -14.0111 -13.7824 -13.7288 -13.4315 -13.3289 -13.2847 -13.1616 -12.9509 -12.8665 -12.7037 -12.6295 -12.5471 -12.3789 -12.3013 -12.1659 -11.7936 -11.0337 -10.8235 -10.4330 -10.2112 -9.9265 -9.4581 -9.3288 -8.9116 0.6877 1.8531 2.2331 2.6122 2.8250 3.1759 3.3511 3.4220 3.7137 3.8663 3.9979 4.2157 4.2796 4.3062 4.5579 4.6248 4.7389 4.8094 4.9489 5.0586 5.1581 5.2775 5.3427 5.4793 5.5368 5.6245 5.7403 5.8265 6.0265 6.0416 6.0869 6.2202 6.3462 6.3974 6.4898 6.5205 6.5852 6.7546 6.9078 6.9777 7.0767 7.2769 7.6157 7.7311 7.7703 7.8265 7.9068 8.0231 8.1315 8.4224 8.5361 8.6993 8.8077 8.8832 9.0693 9.2379 9.3355 9.5539 9.7525 9.8574 9.9057 10.0155 10.2292 10.4091 10.4463 10.5542 10.7060 10.7805 11.0083 11.0381 11.0975 11.3998 11.5512 11.6151 11.6534 11.8039 11.8238 11.9931 12.1196 12.2753 12.3930 12.4611 12.6172 12.8418 12.8757 12.9917 13.0378 13.1134 13.2395 13.3188 13.4799 13.5067 13.6836 13.8241 13.8652 13.9266 14.0308 14.1632 14.2739 14.2991 14.3785 14.4490 14.4913 14.5296 14.6182 14.6820 14.7719 14.8584 14.9279 15.0177 15.0795 15.1661 15.1865 15.4173 15.4619 15.5060 15.6340 15.6738 15.7824 15.9217 15.9893 16.1342 16.4503 16.5628 16.5958 16.6344 16.7052 16.8111 16.9124 16.9975 17.2383 17.3911 17.4111 17.5252 17.6972 17.8210 17.9927 18.0306 18.2838 18.5225 18.6387 18.8072 18.9575 19.1326 19.3180 19.5446 19.5996 19.6977 19.8613 20.0630 20.2140 20.3676 20.4932 20.6280 20.7669 20.8752 21.2515 21.4024 21.5561 21.7346 21.9335 22.0125 22.5101 22.5971 22.6688 22.8496 23.2010 23.3966 23.6385 23.7015 23.9937 24.0912 24.2714 24.4409 24.6412 24.7137 25.0449 25.2448 25.3387 25.4651 25.6294 25.9867 26.0803 26.1847 26.3670 26.6300 26.8173 26.9336 27.1340 27.2124 27.4213 27.5462 27.6351 27.7511 27.8019 27.9983 28.1649 28.2290 28.3451 28.4646 28.5365 28.6933 28.9276 28.9818 29.0792 29.2362 29.3688 29.5390 29.6678 29.8509 29.8664 30.0191 30.1222 30.2659 30.3190 30.4827 30.5769 30.8813 30.9413 31.1167 31.1658 31.1987 31.3154 31.5953 31.7314 31.9211 32.0009 32.1223 32.3903 32.4248 32.5624 32.6924 32.7648 32.8700 33.1429 33.1788 33.2819 33.3460 33.3957 33.5878 33.7298 33.8157 33.9500 34.3408 34.5574 34.7120 34.9393 35.0096 35.1495 35.2991 35.4230 35.6711 35.7517 35.9512 36.0461 36.2679 36.2922 36.5934 36.6839 36.7737 36.9685 37.1016 37.2977 37.5876 37.7052 37.7420 37.8282 37.9346 38.0757 38.3038 38.4841 38.6993 38.7291 38.7758 38.9735 39.1707 39.3189 39.4970 39.8419 39.8864 40.0334 40.1158 40.2843 40.3519 40.6285 40.6940 40.8886 41.1720 41.2081 41.3335 41.5148 41.6124 41.6936 41.8502 41.9578 41.9688 42.1522 42.1969 42.3719 42.4293 42.5814 42.6709 42.8252 42.8775 43.1284 43.1822 43.2659 43.3133 43.4720 43.5957 43.7175 43.8893 43.9948 44.0751 44.2319 44.3101 44.4634 44.6673 44.7387 44.9504 45.0108 45.2385 45.3573 45.4914 45.5081 45.6739 45.8039 45.8919 45.9508 46.0682 46.2209 46.4362 46.7890 47.0881 47.2562 47.4457 47.6884 47.7531 47.7941 48.0132 48.1466 48.2710 48.4685 48.8760 49.1005 49.2513 49.4249 49.5509 49.9083 50.1794 50.7306 50.7587 50.9953 51.4363 51.5199 51.9352 52.0233 52.3020 52.4863 53.1589 53.4013 53.9836 54.1369 54.3511 54.5708 54.7915 55.2193 55.5157 55.6204 56.0045 56.3317 56.6214 56.7487 57.1273 57.4183 57.8206 57.8377 58.1511 58.3667 58.5476 59.0107 59.1741 59.2469 59.7465 59.9855 60.1696 60.6685 60.6981 61.2414 61.3345 61.5206 61.6809 61.8820 62.0851 62.2779 62.6739 62.7630 63.0755 63.1519 63.6772 64.0655 64.3504 64.8440 65.4231 65.7543 65.9554 66.3080 66.8195 66.8653 67.3548 67.4651 67.7412 67.9138 68.7005 68.9033 68.9789 69.1239 69.5469 69.8005 69.9821 70.5642 70.7036 70.8058 70.9445 71.3369 71.5717 71.6950 71.8419 72.1378 72.2423 72.3824 72.4880 72.8003 72.9738 73.1323 73.3535 73.5090 73.7364 74.0228 74.1868 74.4342 74.5466 74.8100 74.8978 75.0767 75.4286 75.4594 75.6927 75.8363 76.0339 76.1435 76.3790 76.5372 76.8739 77.1448 77.2710 77.3227 77.6286 77.8089 77.9805 78.2547 78.3998 78.5879 78.6687 78.7709 78.9539 79.0069 79.1623 79.3922 79.4213 79.5826 79.7094 79.7404 79.9593 80.1820 80.2678 80.4380 80.5681 80.6458 80.7984 81.0479 81.2204 81.3527 81.3977 81.4928 81.6921 81.7280 81.8461 81.9644 82.0626 82.3908 82.4993 82.5984 82.9288 83.1040 83.2395 83.4274 83.4982 83.7417 83.8888 84.0810 84.2420 84.3406 84.4642 84.5623 84.6918 84.7079 84.8430 84.9643 84.9981 85.2753 85.3617 85.5764 85.7657 85.8313 85.8951 86.2094 86.3245 86.5074 86.6429 86.6831 86.9115 86.9263 86.9875 87.1305 87.4850 87.5673 87.6953 87.9009 88.0084 88.1417 88.3029 88.6044 88.6171 88.7473 88.8488 89.1661 89.3551 89.4382 89.6341 89.9116 90.0965 90.2179 90.3897 90.5282 90.5822 90.8580 90.9056 91.0138 91.2210 91.2735 91.3758 91.5004 91.6379 91.8809 91.9117 92.0326 92.2440 92.3416 92.4755 92.6519 92.9042 92.9725 93.0761 93.2377 93.3783 93.5086 93.6517 93.6813 93.9942 94.0876 94.3463 94.4080 94.6436 94.7763 94.8034 94.9101 94.9956 95.3849 95.4059 95.5404 95.6794 95.9660 96.1340 96.3116 96.4183 96.6187 96.7147 96.7886 96.9075 97.1058 97.2426 97.3833 97.6092 97.7166 97.9453 98.0334 98.1708 98.2571 98.4509 98.5171 98.7194 98.8073 99.0554 99.2449 99.2930 99.4916 99.5577 99.6815 99.7957 100.0295 100.1357 100.3558 100.6673 100.7833 100.8206 100.9160 101.0497 101.2573 101.3041 101.7677 101.8865 101.8985 102.0161 102.2204 102.2722 102.5869 102.6482 102.8455 103.0151 103.4262 103.5522 103.7839 103.9720 104.1119 104.2251 104.3461 104.4256 104.8949 105.1458 105.2931 105.4255 105.5270 105.7945 105.8708 106.0591 106.1917 106.3795 106.6207 106.7353 106.9271 107.0977 107.3371 107.3790 107.5088 107.7310 107.8629 107.9761 108.3652 108.4154 108.5327 108.7180 108.9275 109.0883 109.2554 109.2657 109.4935 109.6045 109.7529 109.8097 110.0337 110.1866 110.2661 110.5066 110.5493 110.6189 110.9729 111.0076 111.1303 111.1991 111.4683 111.5916 111.7444 111.8677 111.9416 111.9967 112.2192 112.3358 112.6062 112.7606 112.8846 112.9954 113.1142 113.4340 113.5503 113.8024 113.8085 114.1065 114.2484 114.3446 114.6268 114.6579 114.7846 115.0130 115.1410 115.2174 115.4810 115.6239 115.7288 115.8363 116.0097 116.1340 116.2468 116.3658 116.4713 116.5305 116.6279 116.6815 116.9394 117.0384 117.3016 117.3113 117.4100 117.6415 117.8527 117.9743 118.1931 118.2631 118.2880 118.5720 118.7810 118.9989 119.3382 119.5791 119.6982 119.7356 119.8441 120.0118 120.1383 120.5056 120.6853 121.0522 121.2791 121.5600 121.5989 121.8151 122.0048 122.2911 122.4994 122.6060 122.7080 122.8290 122.9188 123.3289 123.5386 123.7540 124.0920 124.1864 124.6429 124.8433 125.0176 125.0815 125.7374 125.9520 126.0792 126.3218 126.6366 126.7335 126.9888 127.5834 127.7430 128.0483 128.2012 128.6007 128.7212 128.8212 128.9658 129.1602 129.2374 129.6102 129.8010 130.1041 130.1473 130.2366 130.4322 130.5846 130.9136 131.0441 131.3338 131.4786 131.7302 131.7748 131.9809 132.0862 132.7270 133.0977 133.3138 133.6099 133.7378 133.9700 134.2101 134.2867 134.6362 134.7410 134.9759 135.4070 135.6487 135.8470 136.3299 136.5449 136.9649 137.4325 137.7559 138.2771 138.3152 138.6236 138.8832 139.1953 139.3815 139.4915 139.8931 140.3487 140.5860 140.9666 141.0860 141.1639 141.3480 141.4809 141.6042 141.9281 142.3274 142.4543 142.7474 142.9994 143.2494 143.6467 143.6616 144.0430 144.2383 144.3471 144.5845 144.6896 144.8718 144.9319 145.1459 145.3741 145.4629 145.8025 145.9798 146.1722 146.2797 146.5575 146.9901 147.1306 147.3458 147.4521 147.5836 147.7471 148.1745 148.2987 148.5722 148.6845 148.9479 149.1147 149.3169 149.3873 149.4520 149.6798 149.8608 149.9714 150.2090 150.2945 150.5197 150.5627 150.6373 150.9536 151.2645 151.4033 151.5524 151.6898 152.2770 152.5067 152.6498 152.7546 153.2466 153.5119 153.6877 154.1091 154.4858 154.7804 155.0922 155.6458 155.7310 156.5072 156.7298 157.1721 157.2678 157.3957 157.6227 157.6723 157.9414 158.4546 158.7531 158.9047 159.1191 159.2071 159.3809 159.6043 160.1504 160.3049 160.5868 161.1174 161.3959 161.8507 162.9310 164.9248 165.9985 168.4077 172.2626 172.3011 173.4267 174.5717 175.9077 177.1436 178.4904 178.7964 179.9995 182.6184 183.0264 185.4054 186.3167 187.1722 188.8837 189.3290 193.1477 194.4410 195.3780 196.4545 197.0633 198.9919 205.2425 208.2403 614.0607 621.0952 625.7100 627.6683 631.3144 633.7012 638.1960 639.0690 639.5967 640.5622 642.4698 643.1964 644.7453 645.4357 645.9813 647.9109 648.9110 650.4352 651.3273 1199.3689 1201.9382 1213.5611 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 -0.272423 -0.387348 -0.330496 0.126352 -0.022776 -0.101889 -0.275370 -0.255828 -0.239271 0.306477 0.002514 0.213635 -0.225351 -0.211296 -0.140256 -0.062348 -0.045739 0.232155 -0.232753 -0.116318 -0.142956 -0.220609 0.107362 0.084628 0.084478 0.092143 0.092322 0.085802 0.101095 0.085523 0.094580 0.102202 0.065390 0.093928 0.089304 0.085121 0.087004 0.079755 0.089710 0.086421 0.087824 0.094469 0.116266 0.090278 0.102406 0.120641 0.103775 0.079469 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 8.2724 8.3873 8.3305 5.8736 6.0228 6.1019 6.2754 6.2558 6.2393 5.6935 5.9975 5.7864 6.2254 6.2113 6.1403 6.0623 6.0457 5.7678 6.2328 6.1163 6.1430 6.2206 0.8926 0.9154 0.9155 0.9079 0.9077 0.9142 0.8989 0.9145 0.9054 0.8978 0.9346 0.9061 0.9107 0.9149 0.9130 0.9202 0.9103 0.9136 0.9122 0.9055 0.8837 0.9097 0.8976 0.8794 0.8962 0.9205 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 -0.2724 -0.3873 -0.3305 0.1264 -0.0228 -0.1019 -0.2754 -0.2558 -0.2393 0.3065 0.0025 0.2136 -0.2254 -0.2113 -0.1403 -0.0623 -0.0457 0.2322 -0.2328 -0.1163 -0.1430 -0.2206 0.1074 0.0846 0.0845 0.0921 0.0923 0.0858 0.1011 0.0855 0.0946 0.1022 0.0654 0.0939 0.0893 0.0851 0.0870 0.0798 0.0897 0.0864 0.0878 0.0945 0.1163 0.0903 0.1024 0.1206 0.1038 0.0795 2.1124 2.1089 2.1688 3.7457 3.8186 3.8016 3.9118 3.9009 3.9060 4.2357 3.7249 3.7726 3.9464 3.9426 3.8828 3.7269 3.4014 4.1217 3.9286 3.8933 3.8350 3.9578 1.0259 1.0350 1.0045 1.0066 1.0008 1.0022 1.0199 1.0025 1.0094 1.0313 1.0180 1.0031 0.9987 0.9988 0.9985 1.0096 1.0312 1.0291 1.0162 1.0068 1.0067 1.0025 1.0255 1.0110 1.0112 1.0147 2.1124 2.1089 2.1688 3.7457 3.8186 3.8016 3.9118 3.9009 3.9060 4.2357 3.7249 3.7726 3.9464 3.9426 3.8828 3.7269 3.4014 4.1217 3.9286 3.8933 3.8350 3.9578 1.0259 1.0350 1.0045 1.0066 1.0008 1.0022 1.0199 1.0025 1.0094 1.0313 1.0180 1.0031 0.9987 0.9988 0.9985 1.0096 1.0312 1.0291 1.0162 1.0068 1.0067 1.0025 1.0255 1.0110 1.0112 1.0147 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.1503 0.8162 1.9384 2.1215 0.9626 0.8602 0.9223 0.9593 0.8926 0.9626 1.0069 1.0230 1.0186 0.9949 0.9913 0.9974 0.9935 0.9835 0.9904 1.8605 0.9979 0.9594 0.9626 0.9194 0.9727 0.9887 1.0019 0.9854 0.9861 0.9838 0.9841 0.9975 0.9933 0.9843 0.9927 1.6573 0.9507 0.9810 0.9027 1.0003 0.9804 0.9827 0.9300 1.0222 0.9933 1.9022 0.9817 0.9966 1.0041 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 -0.023229504 -965.428945579020 20.56214 -19.13598 1.42616 0.85650 -0.71876 0.13774 -8.16637 7.64999 -0.51639 1.52301 3.87119