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:7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s22;s22;s22;/rC:-.059,-.3684,.07;.9384,.4884,-1.7481;-4.1819,-2.4561,.3327;2.7799,1.7799,.4631;3.4819,.6669,-.235;2.1004,.4237,.3388;3.2103,2.1534,1.8617;2.2981,2.9605,-.3443;4.6671,-.0138,.3459;.9638,.2042,-.5782;4.9893,-1.2922,.1449;-1.2462,-.6932,-.6566;6.2167,-1.8951,.7561;4.1684,-2.2236,-.6925;-1.8583,-1.9747,-.1183;-2.3124,.3536,-.4576;-3.4923,-.1811,-.0788;-3.3263,-1.6461,.0837;-1.9958,1.7793,-.729;-4.7334,.5455,.1287;-5.9053,.034,.5145;-7.1372,.8508,.7032;3.4819,.7536,-1.3189;2.0526,-.146,1.2598;2.3908,2.6328,2.3993;3.5285,1.2905,2.4463;4.0425,2.8598,1.8319;2.0296,2.6961,-1.3642;1.4295,3.4287,.1242;3.0864,3.7141,-.3945;5.3291,.5937,.9563;-1.0066,-.7745,-1.7207;5.9582,-2.7401,1.3993;6.8892,-2.2838,-.0125;6.773,-1.1754,1.3555;4.773,-2.6503,-1.4963;3.8094,-3.0663,-.096;3.3053,-1.7425,-1.1473;-1.4207,-2.239,.8469;-1.7371,-2.8344,-.7772;-1.549,1.8935,-1.7177;-1.2628,2.1541,-.0107;-2.8698,2.4232,-.6701;-4.6883,1.6153,-.0532;-5.9942,-1.0277,.7037;-7.9419,.4986,.0541;-7.5083,.767,1.727;-6.9696,1.9065,.4905; 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 1778.1592605016 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 1.742e-05 Time for diagonalization 0.303 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.307 sec Total time needed 0.619 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:7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s22;s22;s22;/rC:-.059,-.3684,.07;.9384,.4884,-1.7481;-4.1819,-2.4561,.3327;2.7799,1.7799,.4631;3.4819,.6669,-.235;2.1004,.4237,.3388;3.2103,2.1534,1.8617;2.2981,2.9605,-.3443;4.6671,-.0138,.3459;.9638,.2042,-.5782;4.9893,-1.2922,.1449;-1.2462,-.6932,-.6566;6.2167,-1.8951,.7561;4.1684,-2.2236,-.6925;-1.8583,-1.9747,-.1183;-2.3124,.3536,-.4576;-3.4923,-.1811,-.0788;-3.3263,-1.6461,.0837;-1.9958,1.7793,-.729;-4.7334,.5455,.1287;-5.9053,.034,.5145;-7.1372,.8508,.7032;3.4819,.7536,-1.3189;2.0526,-.146,1.2598;2.3908,2.6328,2.3993;3.5285,1.2905,2.4463;4.0425,2.8598,1.832;2.0296,2.6961,-1.3642;1.4295,3.4287,.1242;3.0864,3.7141,-.3945;5.3291,.5937,.9563;-1.0066,-.7745,-1.7207;5.9582,-2.7401,1.3993;6.8892,-2.2838,-.0125;6.773,-1.1754,1.3555;4.773,-2.6503,-1.4963;3.8094,-3.0663,-.096;3.3053,-1.7425,-1.1473;-1.4207,-2.239,.8469;-1.7371,-2.8344,-.7772;-1.549,1.8935,-1.7177;-1.2628,2.1541,-.0107;-2.8698,2.4232,-.6701;-4.6883,1.6153,-.0532;-5.9942,-1.0277,.7037;-7.9419,.4986,.0541;-7.5083,.767,1.727;-6.9696,1.9065,.4905; 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:7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s22;s22;s22;/rC:-.059,-.3684,.07;.9384,.4884,-1.7481;-4.1819,-2.4561,.3327;2.7799,1.7799,.4631;3.4819,.6669,-.235;2.1004,.4237,.3388;3.2103,2.1534,1.8617;2.2981,2.9605,-.3443;4.6671,-.0138,.3459;.9638,.2042,-.5782;4.9893,-1.2922,.1449;-1.2462,-.6932,-.6566;6.2167,-1.8951,.7561;4.1684,-2.2236,-.6925;-1.8583,-1.9747,-.1183;-2.3124,.3536,-.4576;-3.4923,-.1811,-.0788;-3.3263,-1.6461,.0837;-1.9958,1.7793,-.729;-4.7334,.5455,.1287;-5.9053,.034,.5145;-7.1372,.8508,.7032;3.4819,.7536,-1.3189;2.0526,-.146,1.2598;2.3908,2.6328,2.3993;3.5285,1.2905,2.4463;4.0425,2.8598,1.8319;2.0296,2.6961,-1.3642;1.4295,3.4287,.1242;3.0864,3.7141,-.3945;5.3291,.5937,.9563;-1.0066,-.7745,-1.7207;5.9582,-2.7401,1.3993;6.8892,-2.2838,-.0125;6.773,-1.1754,1.3555;4.773,-2.6503,-1.4963;3.8094,-3.0663,-.096;3.3053,-1.7425,-1.1473;-1.4207,-2.239,.8469;-1.7371,-2.8344,-.7772;-1.549,1.8935,-1.7177;-1.2628,2.1541,-.0107;-2.8698,2.4232,-.6701;-4.6883,1.6153,-.0532;-5.9942,-1.0277,.7037;-7.9419,.4986,.0541;-7.5083,.767,1.727;-6.9696,1.9065,.4905; -965.41427037 1778.15926050 -2743.57353087 -4842.47285997 2098.89932909 -1926.45316473 961.03889436 2.00455276 81.999969577699 81.999969577699 163.999939155398 -95.144351859378 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 -524.7584 -522.9738 -522.8599 -283.3152 -282.0388 -281.6789 -280.6111 -280.5096 -280.1422 -280.0950 -280.0538 -279.9489 -279.8919 -279.8420 -279.7371 -279.6631 -279.5662 -279.4822 -279.4650 -279.4641 -279.4581 -279.4177 -33.6360 -31.5599 -31.1148 -27.5710 -26.9874 -25.3918 -25.0639 -24.0871 -23.5740 -23.2129 -22.5167 -22.1265 -22.0712 -21.6959 -21.4034 -20.2008 -18.9088 -18.7284 -18.1788 -18.0192 -17.3221 -17.1563 -16.7074 -16.1948 -15.9095 -15.6936 -15.6615 -15.3765 -15.1076 -14.7629 -14.6905 -14.5702 -14.3823 -14.3379 -14.2056 -13.9837 -13.9053 -13.7667 -13.6890 -13.4484 -13.3730 -13.2067 -13.1640 -13.0316 -12.7664 -12.7218 -12.6189 -12.6073 -12.4024 -12.2948 -12.1638 -11.7597 -11.0412 -10.9665 -10.7959 -10.3881 -10.1536 -9.2498 -8.8583 -8.5302 0.5702 1.8907 1.9562 2.6615 2.8717 3.1885 3.4990 3.6090 3.7966 3.9799 4.0872 4.2061 4.3364 4.4643 4.6368 4.7702 4.8493 4.8925 5.0886 5.2301 5.3791 5.4077 5.4938 5.5533 5.7059 5.8249 5.8873 5.9334 6.0343 6.1422 6.2116 6.2364 6.3363 6.4066 6.5222 6.6708 6.7093 6.8128 6.9704 7.1794 7.2280 7.3922 7.5090 7.6513 7.7541 7.8725 7.9216 8.0954 8.1963 8.2881 8.5354 8.6534 8.7270 8.9761 9.0314 9.1851 9.3503 9.4182 9.6824 9.7777 10.0167 10.0614 10.2239 10.2933 10.4456 10.6744 10.7139 10.8525 10.9230 11.0676 11.1544 11.2771 11.4845 11.6388 11.7688 11.9011 11.9788 12.0295 12.1823 12.2754 12.2839 12.5842 12.7144 12.8172 12.9089 12.9179 12.9465 13.1443 13.1833 13.2929 13.3832 13.5685 13.7473 13.7881 13.8725 13.9526 14.0586 14.1235 14.1926 14.3014 14.3522 14.4990 14.5290 14.6659 14.7104 14.8446 14.9573 14.9734 15.0065 15.0359 15.2288 15.2986 15.3737 15.4431 15.4565 15.5241 15.6705 15.8178 15.8692 16.0022 16.0504 16.1319 16.3991 16.4843 16.5434 16.7060 16.7922 16.9849 17.0560 17.1871 17.3179 17.4459 17.4720 17.6652 17.7264 17.8914 17.9506 18.0972 18.3024 18.3810 18.6913 18.8232 19.0046 19.3100 19.3288 19.5350 19.6255 19.6505 19.8722 20.1378 20.3006 20.3841 20.5906 20.6808 20.9765 21.2601 21.4029 21.4556 21.5953 21.6935 21.7950 22.0022 22.1242 22.4179 22.6809 22.9742 23.2725 23.4522 23.6086 23.6561 23.8831 23.9451 24.1449 24.2884 24.5087 24.8608 25.0465 25.1492 25.4512 25.4697 25.6171 25.7598 26.0019 26.0708 26.1878 26.2586 26.5344 26.8286 26.9955 27.0956 27.3106 27.4630 27.6430 27.7881 27.8745 28.0409 28.0701 28.2056 28.4489 28.5347 28.6133 28.6373 28.7988 28.8761 29.0627 29.1351 29.2054 29.3884 29.4413 29.5284 29.5511 29.7381 29.8758 29.9762 30.1927 30.2360 30.2929 30.5218 30.5776 30.7130 30.8587 30.9889 31.1551 31.3071 31.4013 31.5952 31.7014 31.8059 31.9961 32.1309 32.3094 32.5470 32.6760 32.8128 32.9407 33.1129 33.2102 33.2493 33.3083 33.4064 33.6273 33.6997 33.9319 34.3762 34.5981 34.6912 34.7471 34.9179 35.1229 35.2654 35.3926 35.5928 35.6131 35.7640 35.9660 36.0706 36.2407 36.4697 36.6825 36.8119 36.9866 37.2077 37.3079 37.5080 37.6562 37.7498 38.0173 38.0558 38.2268 38.3963 38.6793 38.7951 38.8113 38.9163 39.0663 39.1971 39.4410 39.5790 39.5952 39.6696 39.8537 39.9816 40.1717 40.2866 40.6411 40.8022 40.8605 41.1200 41.3421 41.3922 41.5051 41.6026 41.7852 41.8126 42.0570 42.1407 42.1989 42.2087 42.3225 42.4031 42.4824 42.5087 42.6355 42.7581 42.8067 42.9529 43.2048 43.4425 43.4766 43.5115 43.6344 43.6554 43.8376 43.9978 44.1525 44.2676 44.4556 44.5841 44.7423 44.8888 44.9693 45.0955 45.2714 45.5308 45.5990 45.6404 45.8409 45.9076 45.9994 46.2941 46.5767 46.7056 46.8106 46.9206 47.1476 47.3341 47.4551 47.8144 47.8461 48.1516 48.3239 48.5736 48.7930 49.1431 49.2662 49.3954 49.6321 49.7718 50.1997 50.2817 50.5135 51.0302 51.3296 51.4886 51.5729 52.2367 52.2588 52.3803 53.2433 53.3388 53.6878 53.7561 54.0314 54.3940 54.6477 54.9981 55.1981 55.3908 55.6790 56.2618 56.4377 56.9340 57.0245 57.4219 57.4700 57.9106 58.3605 58.4435 58.6632 58.7204 59.0277 59.1849 59.3723 59.6114 59.9440 60.1089 60.2201 60.6610 60.9685 61.2952 61.5746 61.7883 61.9431 62.1471 62.2618 62.3543 63.0644 63.1095 63.3759 64.0200 64.2295 64.6888 64.8792 65.5103 65.8587 66.4028 66.6961 67.1285 67.3372 67.7437 67.8472 67.9358 68.5497 69.1655 69.2670 69.3825 69.6113 69.8591 70.0772 70.1214 70.4437 70.7476 70.8485 71.0819 71.2461 71.3672 71.5348 71.7057 71.9763 72.1613 72.2976 72.5157 72.7139 72.9532 73.1948 73.2434 73.4565 73.4946 73.8866 74.0920 74.0990 74.3837 74.4897 75.1210 75.2229 75.2909 75.5587 75.5737 75.6847 76.0848 76.2812 76.5200 76.6474 76.9505 77.2340 77.4009 77.6463 77.8542 77.8779 78.0321 78.3552 78.4752 78.5750 78.8432 78.8849 78.9979 79.0455 79.1556 79.3383 79.4011 79.7336 79.8123 80.1020 80.1804 80.3096 80.5204 80.6569 80.7435 81.0105 81.0288 81.2087 81.2969 81.3278 81.5129 81.6522 81.7621 81.8067 81.9639 82.0431 82.1742 82.2763 82.4772 82.5861 82.6527 82.9753 83.1034 83.3073 83.3932 83.4973 83.6349 83.7773 83.8406 84.1322 84.2585 84.5097 84.5802 84.6481 84.8179 84.8538 84.9638 85.0573 85.2707 85.3747 85.4916 85.7525 85.9129 86.1709 86.2352 86.3574 86.4665 86.5400 86.6386 86.8824 86.9807 87.1234 87.1873 87.4507 87.5240 87.5880 88.0290 88.1819 88.2330 88.2872 88.4251 88.5841 88.7746 88.9780 89.1038 89.2065 89.4162 89.6279 89.7338 89.8936 90.0066 90.1827 90.3395 90.6609 90.8235 90.9193 91.1505 91.1610 91.3250 91.6498 91.6926 91.7585 92.0296 92.1836 92.2600 92.3036 92.3915 92.5568 92.8172 93.0166 93.1197 93.2238 93.2341 93.4629 93.6000 93.6711 93.8144 94.0080 94.4244 94.5410 94.7080 94.7793 95.0120 95.1787 95.2353 95.3514 95.4979 95.6299 95.7895 95.9737 96.1631 96.2687 96.4736 96.6268 96.7314 96.9471 97.0181 97.1734 97.3518 97.5246 97.6295 97.8213 97.8716 97.9837 98.1643 98.2514 98.3297 98.5618 98.6610 98.7513 99.0118 99.2050 99.2898 99.4435 99.6606 99.7331 99.7724 99.9393 100.1129 100.1515 100.4318 100.5426 100.6681 100.8897 100.9716 101.1049 101.2001 101.4011 101.6102 101.7983 101.9843 101.9918 102.1339 102.2074 102.3879 102.6074 102.8538 103.0917 103.1771 103.3276 103.5023 103.8362 103.9868 104.3451 104.5426 104.8566 105.1360 105.2140 105.3954 105.6074 105.8136 106.1152 106.1556 106.2754 106.5768 106.6235 106.7252 106.8882 107.0075 107.2884 107.5057 107.5683 107.9500 108.1607 108.1956 108.2997 108.4092 108.6232 108.7922 108.9134 109.0708 109.2577 109.3812 109.5565 109.6313 109.6939 109.8074 109.9356 110.1022 110.3552 110.5310 110.6567 110.8842 110.9411 111.0132 111.1674 111.3391 111.7016 111.7990 111.8783 111.9192 111.9897 112.0855 112.1810 112.4293 112.6232 112.7548 112.8870 113.2415 113.3838 113.6582 113.7204 113.8924 114.0138 114.1111 114.2839 114.5752 114.5876 114.6659 114.7416 114.9337 115.1449 115.2075 115.3366 115.3968 115.6262 115.7672 115.8279 116.0901 116.2063 116.3231 116.4570 116.5638 116.6073 116.8650 116.8922 117.0062 117.1618 117.2392 117.5455 117.6585 117.8029 118.0224 118.1039 118.2755 118.6547 118.7536 118.9677 119.3854 119.5686 119.7096 119.9617 120.0384 120.2111 120.3640 120.6212 120.7805 120.9571 121.1854 121.3220 121.3951 121.5367 121.8975 122.1439 122.4269 122.7693 122.8431 122.9229 123.0943 123.2239 123.5096 123.7380 123.9506 124.2213 124.5518 124.8921 124.9652 125.1060 125.2958 125.4780 125.7060 125.8477 126.4463 126.6668 126.8563 127.2915 127.6055 127.8826 128.1038 128.2717 128.7223 128.9673 129.1139 129.2941 129.5003 129.6398 130.0064 130.0317 130.1599 130.2276 130.4457 130.5747 130.8098 131.0812 131.2831 131.3627 131.5975 131.8114 131.9660 132.2751 132.4592 133.1001 133.2709 133.3032 133.5505 133.7708 133.9215 134.1501 134.4654 134.7124 134.8055 134.9425 135.1270 135.3097 135.4667 136.4768 136.6825 137.2892 137.6670 137.9355 138.2651 138.5386 138.6939 139.0909 139.2855 139.7189 140.1283 140.3461 140.5001 140.9751 141.1432 141.2124 141.3884 141.6639 141.9841 142.3398 142.6535 142.8382 143.0982 143.3970 143.5224 143.5797 143.9680 144.0871 144.2335 144.3860 144.5748 144.6550 144.9973 145.1213 145.1531 145.3571 145.5186 145.9155 146.2387 146.2783 146.3980 146.6040 146.7038 146.9050 147.1221 147.4410 147.6901 147.9111 148.0460 148.3436 148.5099 148.6486 148.7826 148.8730 149.0923 149.2945 149.4831 149.5525 149.6601 149.8545 149.9294 150.1908 150.3005 150.4169 150.9271 151.0066 151.2156 151.3600 151.4829 151.8115 152.2951 152.3544 152.4633 152.7735 153.1031 153.2292 153.7961 153.8855 154.3743 154.5869 154.8566 155.5100 155.8121 156.0103 156.4075 156.4646 156.9087 157.2044 157.3136 157.4238 157.5427 157.6709 157.8638 158.3530 158.4808 158.7692 159.0616 159.4076 159.5542 159.8767 160.2181 160.4371 160.9485 161.5407 161.8046 163.0064 164.9986 166.0931 168.3406 171.3410 172.0471 172.5998 173.1893 175.9976 177.2065 178.5551 179.0877 179.9811 182.6789 183.9373 185.7090 187.2268 187.4234 188.8472 189.7069 193.1336 194.3684 196.3405 196.6659 197.1848 199.2296 205.4120 208.0822 616.1029 621.2440 625.7804 627.3104 631.3423 633.2887 638.3186 638.9941 640.0737 641.9498 642.5424 643.2301 644.8117 645.4515 646.8874 648.1335 650.1577 650.4344 651.3293 1199.6480 1202.5431 1213.9426 -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 -0.272732 -0.388915 -0.343675 0.137597 -0.035782 -0.091782 -0.276933 -0.265593 -0.235644 0.309324 -0.002567 0.220499 -0.209615 -0.228099 -0.135149 -0.052519 -0.010197 0.224141 -0.243482 -0.206296 -0.046794 -0.207452 0.108461 0.083868 0.091079 0.085665 0.092282 0.103610 0.078944 0.089333 0.093795 0.099631 0.085034 0.087184 0.078575 0.091230 0.087302 0.079232 0.088358 0.085514 0.115435 0.094317 0.094542 0.075300 0.125268 0.089745 0.088678 0.069281 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 8.2727 8.3889 8.3437 5.8624 6.0358 6.0918 6.2769 6.2656 6.2356 5.6907 6.0026 5.7795 6.2096 6.2281 6.1351 6.0525 6.0102 5.7759 6.2435 6.2063 6.0468 6.2075 0.8915 0.9161 0.9089 0.9143 0.9077 0.8964 0.9211 0.9107 0.9062 0.9004 0.9150 0.9128 0.9214 0.9088 0.9127 0.9208 0.9116 0.9145 0.8846 0.9057 0.9055 0.9247 0.8747 0.9103 0.9113 0.9307 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 -0.2727 -0.3889 -0.3437 0.1376 -0.0358 -0.0918 -0.2769 -0.2656 -0.2356 0.3093 -0.0026 0.2205 -0.2096 -0.2281 -0.1351 -0.0525 -0.0102 0.2241 -0.2435 -0.2063 -0.0468 -0.2075 0.1085 0.0839 0.0911 0.0857 0.0923 0.1036 0.0789 0.0893 0.0938 0.0996 0.0850 0.0872 0.0786 0.0912 0.0873 0.0792 0.0884 0.0855 0.1154 0.0943 0.0945 0.0753 0.1253 0.0897 0.0887 0.0693 2.1206 2.1024 2.1458 3.7300 3.8415 3.8227 3.9096 3.8940 3.8955 4.2185 3.7313 3.7998 3.9413 3.9439 3.9372 3.7065 3.5726 4.0785 3.9415 3.9750 3.8393 3.9577 1.0245 1.0334 1.0064 1.0046 1.0006 1.0178 1.0037 1.0048 1.0093 1.0269 0.9989 0.9989 1.0097 1.0019 1.0005 1.0186 1.0296 1.0289 1.0069 1.0015 1.0132 1.0283 1.0348 0.9973 0.9974 1.0113 2.1206 2.1024 2.1458 3.7300 3.8415 3.8227 3.9096 3.8940 3.8955 4.2185 3.7313 3.7998 3.9413 3.9439 3.9372 3.7065 3.5726 4.0785 3.9415 3.9750 3.8393 3.9577 1.0245 1.0334 1.0064 1.0046 1.0006 1.0178 1.0037 1.0048 1.0093 1.0269 0.9989 0.9989 1.0097 1.0019 1.0005 1.0186 1.0296 1.0289 1.0069 1.0015 1.0132 1.0283 1.0348 0.9973 0.9974 1.0113 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.1512 0.8281 1.9262 2.0634 0.9648 0.8601 0.9218 0.9454 0.9009 0.9591 1.0045 1.0201 1.0205 0.9907 0.9957 0.9976 0.9869 0.9977 0.9906 1.8637 0.9962 0.9638 0.9600 0.9376 0.9828 0.9797 0.9831 0.9841 0.9980 0.9855 0.9851 1.0010 0.9981 0.9847 0.9955 1.6147 0.9546 0.9739 1.0544 0.9841 0.9748 1.0011 1.8781 0.9805 0.9600 0.9631 0.9809 0.9805 0.9996 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 20 21 20 44 21 45 21 46 21 47 -0.022025206 -965.436295577411 15.08455 -14.21423 0.87032 8.53042 -7.75039 0.78002 4.43742 -4.08329 0.35413 1.22119 3.10402