Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 O O O O N N 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 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.277,.6165,-.3061;-.9486,2.4337,-.7198;2.3689,-.5391,-2.8733;3.1036,.7207,1.446;2.5021,.3656,-.7602;4.1254,-.8591,.1132;-2.9113,1.091,1.3331;-3.3976,.8386,-.0614;-1.9602,.514,.2996;-3.3117,.1583,2.4523;-2.7763,2.5234,1.7902;-4.3285,-.2506,-.4067;-.8682,1.3112,-.2943;-5.3373,-.1973,-1.2801;-6.2015,-1.399,-1.5256;-5.7153,1.0105,-2.0836;1.419,1.2882,-.8142;2.841,-.5027,-1.7733;3.2369,.1303,.4092;3.9348,-1.3868,-1.2096;4.9164,-1.5198,1.118;4.4597,-2.8847,1.3717;4.0822,-4.0106,1.5394;-3.4903,1.7409,-.6553;-1.7218,-.5351,.4347;-3.3281,-.889,2.1541;-2.6131,.2471,3.2857;-4.3066,.4113,2.823;-1.9912,2.6206,2.5426;-2.5483,3.2092,.9786;-3.7127,2.8472,2.2482;-4.166,-1.1948,.1046;-6.1671,-1.6996,-2.5757;-5.8985,-2.2546,-.9234;-7.2488,-1.1838,-1.2987;-5.0717,1.8706,-1.9162;-5.6896,.7835,-3.1521;-6.7396,1.3169,-1.857;1.2673,1.5963,-1.8485;1.6559,2.161,-.2063;3.6025,-2.4299,-1.199;4.8358,-1.3245,-1.8257;4.8616,-.9265,2.0317;5.9669,-1.5393,.8139;3.7426,-5.0048,1.7035; 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 1369 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 1021 ENuc 1887.5254644787 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 1.574e-05 Time for diagonalization 0.202 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.180 sec Total time needed 0.388 sec 8 8 8 8 7 7 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 1 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.277,.6165,-.3061;-.9486,2.4337,-.7198;2.3689,-.5391,-2.8733;3.1036,.7207,1.446;2.5021,.3656,-.7602;4.1254,-.8591,.1132;-2.9113,1.091,1.3331;-3.3976,.8386,-.0614;-1.9602,.514,.2996;-3.3117,.1583,2.4523;-2.7763,2.5234,1.7902;-4.3285,-.2506,-.4067;-.8682,1.3112,-.2943;-5.3373,-.1973,-1.2801;-6.2015,-1.399,-1.5256;-5.7153,1.0105,-2.0836;1.419,1.2882,-.8142;2.841,-.5027,-1.7733;3.2369,.1303,.4092;3.9348,-1.3868,-1.2096;4.9164,-1.5198,1.118;4.4597,-2.8847,1.3717;4.0822,-4.0106,1.5394;-3.4904,1.7409,-.6553;-1.7218,-.5351,.4347;-3.3281,-.889,2.1541;-2.6131,.2471,3.2857;-4.3066,.4113,2.823;-1.9912,2.6206,2.5426;-2.5483,3.2092,.9786;-3.7127,2.8472,2.2482;-4.166,-1.1948,.1046;-6.1671,-1.6996,-2.5757;-5.8985,-2.2546,-.9234;-7.2488,-1.1838,-1.2987;-5.0717,1.8706,-1.9162;-5.6896,.7835,-3.1521;-6.7396,1.3169,-1.857;1.2673,1.5963,-1.8485;1.6559,2.161,-.2063;3.6025,-2.4299,-1.199;4.8358,-1.3245,-1.8257;4.8616,-.9265,2.0317;5.9669,-1.5393,.8139;3.7426,-5.0048,1.7035; 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 4 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.277,.6165,-.3061;-.9486,2.4337,-.7198;2.3689,-.5391,-2.8733;3.1036,.7207,1.446;2.5021,.3656,-.7602;4.1254,-.8591,.1132;-2.9113,1.091,1.3331;-3.3976,.8386,-.0614;-1.9602,.514,.2996;-3.3117,.1583,2.4523;-2.7763,2.5234,1.7902;-4.3285,-.2506,-.4067;-.8682,1.3112,-.2943;-5.3373,-.1973,-1.2801;-6.2015,-1.399,-1.5256;-5.7153,1.0105,-2.0836;1.419,1.2882,-.8142;2.841,-.5027,-1.7733;3.2369,.1303,.4092;3.9348,-1.3868,-1.2096;4.9164,-1.5198,1.118;4.4597,-2.8847,1.3717;4.0822,-4.0106,1.5394;-3.4903,1.7409,-.6553;-1.7218,-.5351,.4347;-3.3281,-.889,2.1541;-2.6131,.2471,3.2857;-4.3066,.4113,2.823;-1.9912,2.6206,2.5426;-2.5483,3.2092,.9786;-3.7127,2.8472,2.2482;-4.166,-1.1948,.1046;-6.1671,-1.6996,-2.5757;-5.8985,-2.2546,-.9234;-7.2488,-1.1838,-1.2987;-5.0717,1.8706,-1.9162;-5.6896,.7835,-3.1521;-6.7396,1.3169,-1.857;1.2673,1.5963,-1.8485;1.6559,2.161,-.2063;3.6025,-2.4299,-1.199;4.8358,-1.3245,-1.8257;4.8616,-.9265,2.0317;5.9669,-1.5393,.8139;3.7426,-5.0048,1.7035; -1071.52088510 1887.52546448 -2959.04634958 -5206.97807652 2247.93172694 -2138.45410473 1066.93321963 2.00429986 85.000128767397 85.000128767397 170.000257534795 -102.625813253240 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.7496 -523.3003 -522.9940 -522.8644 -394.2102 -394.0068 -283.7589 -283.3505 -283.2223 -282.5003 -281.9332 -281.5391 -280.3992 -280.3293 -280.0849 -280.0701 -279.9879 -279.8224 -279.4373 -279.4296 -279.3752 -279.3679 -279.2127 -33.8160 -33.1128 -32.2780 -31.0927 -30.4440 -29.0766 -27.4434 -25.4919 -25.2745 -24.0766 -23.6387 -23.2362 -22.7151 -22.1628 -21.9802 -21.8598 -20.7428 -20.4684 -19.0983 -18.7618 -18.1497 -18.1192 -17.5774 -17.4341 -17.2004 -16.7468 -16.3739 -16.1821 -15.8553 -15.7924 -15.5688 -15.4920 -15.4701 -15.0114 -14.7270 -14.6853 -14.5892 -14.5083 -14.4720 -14.1960 -13.8304 -13.6023 -13.5149 -13.3064 -13.0857 -13.0580 -12.8758 -12.6907 -12.5159 -12.1846 -11.4833 -11.2555 -11.1901 -11.1167 -10.9181 -10.8127 -10.6143 -10.2961 -10.2405 -10.0818 -9.8713 -8.4889 1.5963 2.0743 2.3610 2.5751 2.9010 3.0296 3.1624 3.4046 3.5346 3.7406 3.8832 3.9843 4.1111 4.4119 4.5325 4.6673 4.7359 4.8268 4.9217 4.9859 5.0137 5.2620 5.3596 5.3771 5.4294 5.5737 5.8087 5.9360 6.0762 6.1870 6.3028 6.3511 6.4531 6.5805 6.7074 6.7435 6.8472 6.8681 7.0338 7.1579 7.2925 7.4986 7.5818 7.6712 7.9115 7.9536 7.9875 8.2513 8.3147 8.3796 8.4821 8.6628 8.7652 9.0199 9.1012 9.2172 9.4400 9.7102 9.7397 10.0223 10.0315 10.1657 10.2965 10.4942 10.5832 10.7365 10.8572 11.0528 11.0831 11.1336 11.3469 11.3639 11.5164 11.5298 11.6400 11.7930 11.9658 12.1699 12.4304 12.4620 12.4849 12.6426 12.7255 12.8294 12.9195 13.0636 13.1304 13.2303 13.2512 13.3425 13.4369 13.4724 13.5890 13.6967 13.8016 13.9507 13.9679 14.1067 14.3176 14.4435 14.5561 14.7147 14.8445 14.8978 14.9367 14.9843 15.1147 15.1607 15.2681 15.2790 15.3818 15.5377 15.6336 15.6645 15.8164 15.9654 16.0922 16.2850 16.2994 16.4470 16.5187 16.6746 16.7280 17.0683 17.1465 17.2444 17.2818 17.3611 17.3915 17.5008 17.5275 17.7411 18.0686 18.1571 18.2831 18.2948 18.6505 18.7748 18.8739 19.1208 19.2390 19.2625 19.3213 19.6414 19.7539 19.8454 20.0573 20.0798 20.1424 20.3477 20.6621 20.6878 20.9404 21.2032 21.2709 21.4567 21.5604 21.8014 21.9844 22.2165 22.4093 22.5038 22.7008 23.2938 23.3763 23.5435 23.6169 23.8511 24.0385 24.2557 24.3536 24.6645 24.8478 24.9258 24.9890 25.2813 25.5230 25.7157 25.9916 26.1642 26.1793 26.3998 26.6740 26.6956 26.8998 27.1064 27.1186 27.2942 27.4624 27.6209 27.6929 27.7629 27.9742 28.0004 28.2101 28.3343 28.4184 28.8043 28.8384 28.9275 29.0658 29.2100 29.3637 29.4496 29.4945 29.5747 29.7110 30.0285 30.0792 30.2279 30.3698 30.4254 30.5207 30.7742 30.9367 31.0631 31.2251 31.2678 31.4734 31.5673 31.5797 31.6812 31.9362 32.1385 32.1702 32.5056 32.5633 32.6179 32.8416 33.0340 33.1393 33.1849 33.3078 33.4321 33.6117 33.7505 34.1037 34.2278 34.4498 34.5591 34.8186 34.9747 35.2950 35.3007 35.5310 35.6058 35.9162 36.0392 36.1648 36.4504 36.4801 36.6603 36.9748 37.2810 37.3906 37.5160 37.6654 37.6856 37.8450 38.0632 38.4059 38.6203 38.7229 38.8477 38.8631 39.1281 39.2131 39.3458 39.4886 39.6521 40.0601 40.1188 40.5320 40.6465 40.7486 40.9386 41.0624 41.0889 41.2018 41.3524 41.5385 41.6951 41.8693 41.9896 42.1803 42.2155 42.2615 42.4005 42.6348 42.6626 42.7357 42.8304 43.0442 43.0685 43.2436 43.3452 43.4521 43.7180 43.7513 43.8432 43.9424 44.1356 44.2229 44.3878 44.5251 44.7357 45.0043 45.1842 45.3240 45.3952 45.4498 45.6584 45.9334 46.1335 46.1713 46.2709 46.5635 46.6400 46.6885 46.8832 46.9602 47.1483 47.3827 47.7105 47.7732 47.8393 48.2904 48.4175 48.8612 48.9355 48.9676 49.1229 49.4685 49.6951 49.9136 50.0993 50.4050 50.5571 50.9639 51.1020 51.4188 51.6148 51.9776 52.1109 52.4144 52.6283 52.7632 53.2454 53.3833 53.8865 54.0882 54.5296 54.7212 54.9129 55.4482 55.9773 56.0869 56.8112 56.8897 57.0731 57.2420 57.3795 57.8384 58.2415 58.5775 58.7294 58.8224 58.9400 59.1747 59.3345 59.5854 59.8324 60.0927 60.3488 60.4752 60.7825 61.3019 61.5966 61.7021 61.8496 62.0485 62.4711 62.6911 63.1131 63.4933 63.6421 64.2113 64.3961 64.5170 64.9088 65.3251 65.6188 65.7299 65.9456 66.1330 66.7478 67.0132 67.2037 67.4418 67.9672 68.3239 68.6712 69.4430 69.5856 69.8609 70.1632 70.2983 70.5280 70.7367 70.7910 71.1144 71.2356 71.3315 71.6224 71.6655 72.1653 72.1937 72.3708 72.5108 72.6148 72.7328 72.8490 73.1376 73.4125 73.6096 73.7318 73.9448 74.1594 74.4722 74.7953 74.8108 75.0146 75.1837 75.3719 75.8502 75.9699 76.3412 76.6608 76.7933 77.0611 77.1364 77.2231 77.4158 77.6438 77.8368 77.9337 77.9624 78.3502 78.5578 78.7191 78.8621 78.9847 79.0399 79.1539 79.2118 79.3903 79.4787 79.8053 79.9133 80.0613 80.1212 80.2068 80.2499 80.6538 80.7454 80.9443 81.1243 81.2286 81.3445 81.3573 81.5618 81.7795 81.9395 82.0467 82.1698 82.2330 82.3258 82.4446 82.5242 82.6656 82.8378 82.9410 83.1624 83.2986 83.4111 83.5478 83.6469 83.7678 83.8702 84.0338 84.2635 84.4112 84.4616 84.6334 84.7859 84.9209 84.9835 85.1047 85.4515 85.5438 85.7206 85.7966 85.9606 86.0030 86.0262 86.2702 86.3742 86.5404 86.6786 86.7799 86.7875 87.0613 87.1604 87.3086 87.4212 87.6593 87.9177 88.0279 88.2047 88.3546 88.6791 88.7533 88.8732 89.0191 89.2035 89.3277 89.4307 89.6338 89.7662 89.9889 90.2353 90.4556 90.6916 90.8156 91.0468 91.2139 91.2670 91.5518 91.7588 91.8119 92.0358 92.0737 92.2638 92.4385 92.6375 92.7019 92.9769 93.1076 93.1639 93.1994 93.2508 93.5721 93.6385 93.7301 93.9449 94.0012 94.1769 94.4067 94.5168 94.6182 94.7919 95.1022 95.1804 95.3473 95.5525 95.5895 96.0199 96.2150 96.2504 96.5306 96.7183 96.8199 97.0457 97.1774 97.3167 97.4554 97.6830 97.8869 98.1523 98.2861 98.3261 98.5580 98.6841 98.8122 99.0587 99.1186 99.2860 99.5123 99.6590 99.7045 99.9011 100.0323 100.3185 100.4169 100.6993 100.9284 101.1439 101.3426 101.4019 101.5525 101.7444 101.9049 102.0860 102.2151 102.4239 102.5132 102.7614 102.8971 103.1533 103.3259 103.4410 103.5404 103.7428 104.2251 104.3525 104.5145 104.5501 104.7363 104.9340 105.0973 105.2490 105.4959 105.8371 105.8628 106.2687 106.5125 106.8012 107.0326 107.1649 107.3898 107.6087 107.8270 108.0678 108.1913 108.2896 108.5415 108.7249 108.9127 109.1762 109.2808 109.3068 109.4980 109.6819 109.8206 110.0933 110.2567 110.3932 110.6790 110.7228 110.9153 111.0241 111.0659 111.3807 111.6901 111.7600 111.8778 112.0360 112.2942 112.4224 112.5611 112.6700 112.8664 112.9601 113.2251 113.3974 113.4846 113.7185 114.1459 114.3777 114.4518 114.5829 114.7467 114.9376 115.2055 115.2373 115.3784 115.5793 115.6482 115.6975 115.8616 116.0331 116.2638 116.4797 116.5509 116.7622 116.8464 117.0436 117.1834 117.2387 117.2923 117.6196 117.7908 117.9460 118.1465 118.1972 118.6288 118.7936 119.0370 119.0972 119.2027 119.6271 119.7886 120.2636 120.3817 120.5281 120.7936 120.9700 121.2248 121.4369 121.5090 121.7758 122.2127 122.4526 122.7624 122.8870 123.3764 123.6309 123.6872 124.0796 124.5000 124.8884 125.0176 125.4000 125.5676 126.0282 126.2520 126.2905 126.7096 127.2431 127.5156 127.7045 127.8135 127.9763 128.2898 128.6617 128.7832 129.0649 129.1236 129.2246 129.6497 129.8404 129.9593 130.1555 130.3008 130.7056 130.7182 130.8562 131.0317 131.2826 131.7394 132.0143 132.1461 132.4963 132.8945 133.2416 133.4332 133.6290 134.1001 134.4159 134.5558 134.6057 134.9649 135.2477 135.4205 135.7135 136.0763 137.0028 137.8009 137.8148 138.1443 138.5464 138.7205 138.9192 139.0665 139.2207 139.8176 140.1785 140.2447 140.3559 140.8797 141.3186 141.3641 141.5606 141.6445 141.7444 141.9797 142.1122 142.2478 142.5920 142.9138 143.1557 143.4357 143.7131 143.8000 143.9499 144.2154 144.4671 144.7639 144.8306 144.8914 145.0943 145.2223 145.3036 145.3817 145.5884 145.9324 146.0214 146.2510 146.3025 146.4491 146.5470 146.7944 147.0674 147.1659 147.5048 147.8999 148.1457 148.3827 148.5806 148.5858 148.8639 148.9970 149.0927 149.3011 149.4570 149.6403 149.7613 150.0988 150.4212 150.5616 150.6425 150.8802 150.9956 151.0705 151.2530 151.4759 151.6152 151.9259 152.3030 152.5057 152.8831 153.3020 153.5772 153.6952 153.8854 153.9965 154.4589 154.7897 155.0918 155.3490 155.6317 156.5643 156.8262 157.1893 157.3446 157.5287 157.5849 157.7040 157.9128 158.4903 158.8234 159.1698 159.4595 159.5913 159.8523 160.2809 160.6131 160.9985 161.3843 162.0382 162.4084 163.3438 164.0591 164.6901 164.9771 165.6198 167.0766 167.8570 168.4383 168.7932 169.3516 171.2456 172.0774 172.5175 173.1622 173.8713 176.1789 176.6637 177.0693 177.2106 178.2322 179.0682 180.0272 181.1086 182.5550 183.0237 186.2925 186.9726 188.0250 188.3344 188.5247 189.3123 192.5115 192.8402 193.1606 195.0713 196.2350 196.4419 196.8462 199.4137 200.7796 205.6611 206.8432 621.3387 626.1923 630.5422 634.7161 635.3176 638.5883 640.2770 641.7800 643.3867 643.8773 644.9671 645.4520 647.2906 648.7455 649.3488 649.9149 651.6502 902.4287 905.2627 1198.5530 1199.1224 1200.3072 1210.1145 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 O O O O N N 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 -0.261467 -0.388368 -0.337816 -0.378387 -0.155427 -0.172308 0.079386 0.044202 -0.076083 -0.250176 -0.256144 -0.179789 0.337148 -0.054253 -0.201427 -0.237209 0.091632 0.233815 0.343881 -0.027865 -0.079163 -0.398033 0.097688 0.088330 0.068925 0.071010 0.093371 0.093361 0.087764 0.099188 0.085402 0.069661 0.085157 0.075638 0.082850 0.084462 0.086371 0.085384 0.126188 0.126836 0.109871 0.104137 0.130708 0.122919 0.248630 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 O O O O N N 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 8.2615 8.3884 8.3378 8.3784 7.1554 7.1723 5.9206 5.9558 6.0761 6.2502 6.2561 6.1798 5.6629 6.0543 6.2014 6.2372 5.9084 5.7662 5.6561 6.0279 6.0792 6.3980 5.9023 0.9117 0.9311 0.9290 0.9066 0.9066 0.9122 0.9008 0.9146 0.9303 0.9148 0.9244 0.9172 0.9155 0.9136 0.9146 0.8738 0.8732 0.8901 0.8959 0.8693 0.8771 0.7514 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 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 -0.2615 -0.3884 -0.3378 -0.3784 -0.1554 -0.1723 0.0794 0.0442 -0.0761 -0.2502 -0.2561 -0.1798 0.3371 -0.0543 -0.2014 -0.2372 0.0916 0.2338 0.3439 -0.0279 -0.0792 -0.3980 0.0977 0.0883 0.0689 0.0710 0.0934 0.0934 0.0878 0.0992 0.0854 0.0697 0.0852 0.0756 0.0828 0.0845 0.0864 0.0854 0.1262 0.1268 0.1099 0.1041 0.1307 0.1229 0.2486 2.1177 2.1138 2.1806 2.1478 3.1354 3.1323 3.7459 3.7875 3.8778 3.9190 3.9127 3.9085 4.2200 3.8336 3.9335 3.9443 3.9018 4.2544 4.3406 3.8897 3.9107 3.7816 3.6404 1.0325 1.0366 1.0109 1.0041 1.0032 1.0025 1.0217 1.0003 1.0223 0.9984 1.0124 0.9982 1.0162 0.9992 0.9988 1.0035 1.0024 1.0120 1.0085 1.0117 0.9836 0.9707 2.1177 2.1138 2.1806 2.1478 3.1354 3.1323 3.7459 3.7875 3.8778 3.9190 3.9127 3.9085 4.2200 3.8336 3.9335 3.9443 3.9018 4.2544 4.3406 3.8897 3.9107 3.7816 3.6404 1.0325 1.0366 1.0109 1.0041 1.0032 1.0025 1.0217 1.0003 1.0223 0.9984 1.0124 0.9982 1.0162 0.9992 0.9988 1.0035 1.0024 1.0120 1.0085 1.0117 0.9836 0.9707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.1459 0.8946 1.9451 2.0856 2.0119 0.9656 1.1144 1.0572 1.2116 0.9434 0.9206 0.9013 0.8791 0.9560 0.9561 0.9075 1.0051 0.9984 1.0356 1.0214 0.9875 0.9911 0.9942 0.9920 0.9847 0.9895 1.8763 0.9612 0.9615 0.9726 0.9840 0.9989 0.9835 1.0005 0.9844 0.9860 0.9713 0.9718 0.9705 0.9749 0.9733 1.0349 0.9888 1.0094 2.7499 0.9182 0 12 0 16 1 12 2 17 3 18 4 16 4 17 4 18 5 18 5 19 5 20 6 7 6 8 6 9 6 10 7 8 7 11 7 23 8 12 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 13 11 31 13 14 13 15 14 32 14 33 14 34 15 35 15 36 15 37 16 38 16 39 17 19 19 40 19 41 20 21 20 42 20 43 21 22 22 44 -0.019393499 -1071.540278597090 -35.43902 35.92284 0.48382 -0.45600 -0.75892 -1.21492 3.87833 -3.50980 0.36853 1.35865 3.45342