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:.1565,.6399,.9694;1.8233,1.0826,-.4696;-2.9739,2.2293,2.1862;-1.4233,.4449,-1.7099;-1.8764,1.5021,.2964;-3.5558,.6342,-.8519;2.0235,-2.0325,-.581;3.0708,-1.5695,.3727;1.6368,-1.0826,.5404;1.5081,-3.4441,-.4221;2.0213,-1.56,-2.014;4.1822,-.6708,-.0274;1.2633,.314,.2589;4.8096,.1751,.7882;5.9501,1.0213,.3112;4.4204,.3773,2.2201;-.5214,1.8268,.6299;-2.9654,1.7,1.1106;-2.205,.8028,-.8703;-4.15,1.1207,.3618;-4.2601,-.1634,-1.8196;-4.8323,-1.3728,-1.2328;-5.3195,-2.3453,-.7276;3.3422,-2.2969,1.1344;1.0729,-1.5302,1.3506;1.512,-3.7666,.62;.4856,-3.5298,-.7934;2.1276,-4.1439,-.9862;1.0021,-1.5306,-2.4019;2.4462,-.5693,-2.1456;2.5938,-2.2574,-2.6288;4.5151,-.7357,-1.0581;5.7166,2.0835,.4176;6.8525,.8383,.9;6.1879,.8355,-.7353;3.5938,-.2574,2.5321;5.2637,.1827,2.8872;4.1234,1.4152,2.3903;-.5436,2.4922,1.4917;-.0406,2.3267,-.2096;-4.6136,.3228,.9498;-4.9044,1.8929,.1851;-3.5571,-.4241,-2.6121;-5.0574,.4253,-2.2832;-5.7416,-3.2173,-.2889; 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 1964.2346352431 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 1.566e-05 Time for diagonalization 0.354 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.224 sec Total time needed 0.587 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:.1565,.6399,.9694;1.8233,1.0826,-.4696;-2.9739,2.2293,2.1862;-1.4233,.4449,-1.7099;-1.8764,1.5021,.2964;-3.5558,.6342,-.8519;2.0235,-2.0325,-.581;3.0708,-1.5695,.3727;1.6368,-1.0826,.5404;1.5081,-3.4441,-.4221;2.0213,-1.56,-2.014;4.1823,-.6708,-.0274;1.2633,.314,.2589;4.8096,.1751,.7882;5.9501,1.0213,.3112;4.4204,.3773,2.2201;-.5214,1.8268,.6299;-2.9654,1.7,1.1106;-2.205,.8028,-.8703;-4.15,1.1207,.3618;-4.2601,-.1634,-1.8196;-4.8323,-1.3728,-1.2328;-5.3195,-2.3453,-.7276;3.3422,-2.2969,1.1344;1.0729,-1.5302,1.3506;1.512,-3.7666,.62;.4856,-3.5298,-.7934;2.1276,-4.1439,-.9862;1.0021,-1.5306,-2.4019;2.4462,-.5693,-2.1456;2.5938,-2.2574,-2.6288;4.5151,-.7357,-1.0581;5.7166,2.0835,.4176;6.8525,.8383,.9;6.1879,.8355,-.7353;3.5938,-.2574,2.5321;5.2637,.1827,2.8872;4.1234,1.4152,2.3903;-.5436,2.4922,1.4917;-.0406,2.3267,-.2096;-4.6136,.3228,.9498;-4.9044,1.8929,.1851;-3.5571,-.4241,-2.6121;-5.0574,.4253,-2.2832;-5.7416,-3.2173,-.2889; 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:.1565,.6399,.9694;1.8233,1.0826,-.4696;-2.9739,2.2293,2.1862;-1.4233,.4449,-1.7099;-1.8764,1.5021,.2964;-3.5558,.6342,-.8519;2.0235,-2.0325,-.581;3.0708,-1.5695,.3727;1.6368,-1.0826,.5404;1.5081,-3.4441,-.4221;2.0213,-1.56,-2.014;4.1822,-.6708,-.0274;1.2633,.314,.2589;4.8096,.1751,.7882;5.9501,1.0213,.3112;4.4204,.3773,2.2201;-.5214,1.8268,.6299;-2.9654,1.7,1.1106;-2.205,.8028,-.8703;-4.15,1.1207,.3618;-4.2601,-.1634,-1.8196;-4.8323,-1.3728,-1.2328;-5.3195,-2.3453,-.7276;3.3422,-2.2969,1.1344;1.0729,-1.5302,1.3506;1.512,-3.7666,.62;.4856,-3.5298,-.7934;2.1276,-4.1439,-.9862;1.0021,-1.5306,-2.4019;2.4462,-.5693,-2.1456;2.5938,-2.2574,-2.6288;4.5151,-.7357,-1.0581;5.7166,2.0835,.4176;6.8525,.8383,.9;6.1879,.8355,-.7353;3.5938,-.2574,2.5321;5.2637,.1827,2.8872;4.1234,1.4152,2.3903;-.5436,2.4922,1.4917;-.0406,2.3267,-.2096;-4.6136,.3228,.9498;-4.9044,1.8929,.1851;-3.5571,-.4241,-2.6121;-5.0574,.4253,-2.2832;-5.7416,-3.2173,-.2889; -1071.51439941 1964.23463524 -3035.74903466 -5360.91794336 2325.16890870 -2138.46279731 1066.94839789 2.00427950 85.000071516476 85.000071516476 170.000143032952 -102.629532475726 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 -524.5761 -523.2709 -522.9809 -522.7417 -394.1671 -393.9988 -283.7400 -283.3399 -283.0993 -282.3959 -281.9393 -281.5409 -280.3417 -280.2769 -280.0952 -279.9709 -279.9580 -279.5851 -279.3822 -279.2315 -279.1692 -279.1419 -279.0431 -33.6429 -33.0436 -32.2474 -31.0373 -30.4290 -29.0163 -27.3375 -25.4632 -25.0901 -24.0591 -23.5993 -23.1033 -22.6931 -21.9893 -21.8107 -21.7771 -20.7127 -20.4730 -19.1380 -18.6287 -18.1269 -17.9497 -17.5453 -17.1850 -17.1357 -16.5805 -16.2748 -16.2195 -15.8896 -15.6883 -15.5092 -15.4712 -15.1330 -14.9336 -14.7066 -14.6672 -14.5286 -14.4856 -14.4132 -14.2234 -13.8072 -13.7601 -13.4062 -13.0041 -12.9465 -12.9328 -12.6381 -12.4917 -12.3005 -12.0363 -11.4688 -11.3990 -11.0324 -10.8258 -10.7899 -10.6327 -10.5562 -10.2365 -10.1483 -9.9826 -9.7630 -8.5019 1.5953 2.1813 2.3594 2.5841 2.8338 3.0201 3.2549 3.4016 3.5971 3.8516 3.8992 3.9936 4.1873 4.5238 4.5601 4.6261 4.7491 4.8524 4.9600 5.0242 5.1627 5.2886 5.3519 5.4795 5.5746 5.6487 5.8494 5.9639 6.0820 6.2953 6.3932 6.4401 6.5518 6.6735 6.6996 6.7511 6.7864 6.9297 6.9731 7.1874 7.3220 7.3994 7.6270 7.7331 7.8553 8.0767 8.1598 8.1945 8.3160 8.3926 8.5865 8.7730 8.9174 9.1802 9.3260 9.6164 9.6960 9.8569 9.9161 10.0517 10.1479 10.2314 10.3329 10.6120 10.6792 10.8356 10.9321 11.0365 11.2713 11.3051 11.5485 11.6438 11.6852 11.8372 11.9786 12.0986 12.2674 12.3711 12.3942 12.5253 12.5938 12.6684 12.8595 13.0161 13.0964 13.1579 13.2831 13.3500 13.3945 13.4850 13.5271 13.6498 13.8032 13.9186 14.0660 14.1505 14.2211 14.3509 14.4673 14.5455 14.6504 14.7649 14.9478 14.9992 15.0166 15.0938 15.2158 15.3068 15.4020 15.5054 15.5154 15.5666 15.6872 15.8580 15.9221 16.0597 16.1389 16.1963 16.3431 16.4505 16.6024 16.7525 16.8320 16.9530 16.9836 17.2711 17.3991 17.4436 17.5856 17.8334 17.9379 18.1095 18.1726 18.2327 18.3867 18.6479 18.8246 18.9761 18.9850 19.2251 19.3092 19.4910 19.5860 19.8216 19.9555 20.0611 20.2221 20.4072 20.5906 20.7326 20.8678 21.0845 21.3371 21.4786 21.5302 21.8109 22.0637 22.1912 22.3386 22.6360 22.7717 22.9513 23.4003 23.5879 23.8024 23.8710 23.9024 24.2124 24.4587 24.5308 24.5486 24.9191 25.1188 25.2302 25.3312 25.5740 25.7132 25.8443 25.9778 26.0677 26.3863 26.5040 26.7754 26.8924 27.0803 27.3020 27.3949 27.5508 27.6986 27.8269 27.9496 28.1159 28.1873 28.2518 28.5327 28.7089 28.7565 28.9266 29.1979 29.3627 29.4565 29.5304 29.5826 29.7368 29.7814 30.0497 30.1302 30.2400 30.3031 30.5669 30.7722 30.8522 31.0360 31.2123 31.2638 31.4720 31.5479 31.6474 31.7514 31.9595 32.0325 32.1864 32.3059 32.4214 32.6332 32.6591 32.7600 33.0074 33.1545 33.2689 33.4137 33.6873 33.7576 34.0214 34.1065 34.2549 34.4103 34.6926 34.9587 35.0529 35.1288 35.2655 35.4787 35.5535 35.6239 36.0186 36.2163 36.3258 36.5502 36.5984 36.6374 36.8528 37.1057 37.5511 37.6416 37.7626 37.7923 37.9808 38.0920 38.4382 38.6897 38.9049 38.9939 39.1388 39.2249 39.3886 39.4338 39.6187 39.7750 39.8753 40.1794 40.2381 40.4841 40.7033 40.8869 41.0485 41.2073 41.2355 41.4182 41.6405 41.7445 41.8300 41.9976 42.0727 42.2608 42.3053 42.3527 42.5194 42.5833 42.8364 42.9229 43.1074 43.2489 43.2908 43.3932 43.4601 43.5591 43.7362 43.9112 43.9842 44.2780 44.2898 44.4885 44.6909 44.7864 45.0243 45.1161 45.2132 45.4685 45.5221 45.7647 46.0254 46.1074 46.2288 46.3347 46.4751 46.6741 46.7347 47.0053 47.2173 47.2648 47.5155 47.5780 47.7571 47.9918 48.2318 48.5247 48.9318 49.1274 49.4525 49.5566 49.7177 49.8710 50.2215 50.4881 50.5262 50.7449 51.0359 51.2182 51.5307 51.6717 51.9164 52.2502 52.4975 52.8247 53.0048 53.2566 53.5051 53.6952 54.0277 54.4610 54.7439 54.9216 55.2454 55.5720 56.6658 56.8028 56.9982 57.0097 57.3333 57.7160 57.8080 58.0773 58.3140 58.4127 58.8417 59.0579 59.2383 59.4328 59.5620 59.6883 59.8758 60.1855 60.5636 60.9433 61.3568 61.6490 61.8558 62.3045 62.4302 62.7253 62.9614 63.1909 63.2834 63.6818 63.9489 64.1531 64.3423 64.6665 64.8519 65.1497 65.6779 65.9075 66.1814 66.3931 66.7273 67.2978 67.8569 67.9651 68.1912 68.2549 68.6325 68.9276 69.5391 70.0900 70.1888 70.4629 70.7443 71.0149 71.0986 71.2372 71.4854 71.5569 71.6639 71.7911 72.0573 72.2334 72.4309 72.6113 72.7809 72.9113 73.1299 73.2786 73.3420 73.5776 73.6228 74.1159 74.3470 74.4081 74.6350 75.1150 75.2521 75.6306 75.7654 75.8407 76.1342 76.5868 76.6836 76.8455 77.0575 77.1412 77.5979 77.6845 77.8363 77.8634 77.9835 78.4851 78.5971 78.6748 78.7486 79.0820 79.1203 79.2381 79.4356 79.6800 79.7985 79.9749 80.0882 80.1944 80.4277 80.5407 80.6592 80.8392 80.9867 81.0833 81.1296 81.2279 81.3983 81.5586 81.7076 81.8168 81.8458 81.9833 82.0495 82.2749 82.5003 82.5327 82.5988 82.6973 83.0092 83.1813 83.2993 83.5121 83.5439 83.6399 83.7087 83.9083 83.9986 84.1063 84.2702 84.4274 84.6404 84.9382 84.9866 85.1018 85.1923 85.3129 85.4473 85.4772 85.8167 85.9834 86.1437 86.1848 86.3535 86.4376 86.5209 86.6634 86.8256 86.9912 87.1616 87.2351 87.3742 87.4446 87.6947 87.7788 88.0315 88.1600 88.3909 88.4143 88.6978 88.8185 88.9380 89.0761 89.2787 89.5267 89.6801 89.9023 89.9791 90.1562 90.4239 90.5179 90.7874 91.0303 91.1485 91.2593 91.4681 91.5631 91.7053 91.8058 91.9827 92.3829 92.5239 92.5884 92.8254 92.8954 93.0765 93.1326 93.1856 93.3811 93.4441 93.6133 93.7862 93.9465 94.1604 94.3030 94.3137 94.3832 94.6763 95.0490 95.0642 95.2220 95.2777 95.5175 95.6042 95.9458 96.0530 96.3235 96.4171 96.6343 96.7002 96.7944 97.0095 97.1848 97.4746 97.5578 97.7531 97.8351 97.9487 98.0452 98.2730 98.6053 98.6844 98.7583 98.9354 99.0615 99.2875 99.6116 99.7906 99.8499 99.9553 99.9909 100.2124 100.3543 100.6227 100.7946 100.8125 101.1102 101.1417 101.3262 101.6600 102.0404 102.2086 102.2751 102.3123 102.6065 102.8008 102.9190 102.9640 103.1539 103.5092 103.6932 103.7281 103.8750 104.0014 104.5631 104.6227 104.7784 105.0592 105.1246 105.3194 105.4046 105.7204 106.0484 106.1526 106.3192 106.5882 107.0232 107.2575 107.4600 107.7846 107.9037 108.1039 108.2213 108.3632 108.6271 108.8393 108.9412 109.1693 109.2779 109.3618 109.5903 109.8281 109.9178 110.1637 110.3624 110.4626 110.6478 110.7461 110.9207 111.0845 111.1889 111.4312 111.5786 111.6595 111.8813 112.2267 112.2465 112.5201 112.5565 112.7071 112.9376 113.0699 113.1904 113.4778 113.5042 113.7076 114.0432 114.2952 114.4211 114.5214 114.7231 114.9014 115.0112 115.1615 115.4359 115.5027 115.7455 115.8889 116.0034 116.3293 116.5545 116.6178 116.7227 116.7993 116.9325 117.0234 117.1379 117.3173 117.5055 117.6402 117.7082 118.0761 118.2040 118.4205 118.4909 118.6973 118.8576 118.9541 119.3554 119.4945 119.7916 119.8965 120.1672 120.5643 120.7335 120.8368 120.9810 121.3090 121.5399 121.8460 122.1209 122.1978 122.5669 122.7886 123.0891 123.6586 123.7159 123.9791 124.2879 124.4210 124.7083 125.0907 125.2136 125.5700 125.7874 125.9502 126.5532 126.9035 127.1307 127.4783 127.6475 127.9197 128.1916 128.3344 128.7718 128.8550 129.2098 129.4468 129.5393 129.8779 130.2438 130.2499 130.4914 130.6750 130.8332 130.9225 131.1729 131.2858 131.6023 132.1678 132.3284 132.6308 133.0221 133.1705 133.4398 133.8676 133.9909 134.0956 134.5285 134.6915 134.7975 135.1303 135.4116 135.5776 135.6174 136.1616 136.6667 137.2854 137.8249 138.1565 138.2322 138.5420 138.7210 139.1660 139.5687 139.8005 140.0204 140.3668 140.4921 140.8024 141.4504 141.5343 141.5920 141.6848 141.8603 141.8874 142.0277 142.1835 142.5185 142.7596 143.1327 143.3723 143.4806 143.8333 144.1859 144.3811 144.5661 144.6288 144.8083 145.0866 145.1605 145.2752 145.3236 145.4213 145.9551 145.9847 146.0993 146.2150 146.3313 146.6148 146.7671 146.8162 147.1318 147.3679 147.6239 147.9467 148.1084 148.1767 148.6193 148.9690 149.1084 149.1900 149.4833 149.6065 149.6392 149.7454 150.0516 150.2798 150.5029 150.7149 150.8931 150.9778 151.2153 151.2933 151.4821 151.6923 151.9166 152.0692 152.5193 152.8004 152.9354 153.1589 153.5109 153.6228 153.8607 154.3613 154.4965 154.5898 155.1132 155.2583 155.4759 155.7298 156.8058 157.0248 157.5077 157.5877 157.8010 157.8133 158.0815 158.6352 159.0763 159.1918 159.2240 159.5607 159.9210 160.1738 160.2545 160.6780 160.7910 161.6406 161.9936 162.7457 162.8856 164.1726 164.9331 165.8262 166.1386 166.7834 168.5108 168.7949 169.4595 171.8450 172.4420 172.4773 173.1094 174.3609 176.2566 176.5456 177.2295 177.6786 179.2835 179.8771 180.0329 181.3073 183.3437 183.5388 184.9844 187.1331 188.0042 188.2933 189.0015 189.8337 193.0501 193.2132 195.0901 196.1704 196.2900 196.9749 197.4088 198.9332 200.9714 204.8915 206.9712 622.4708 625.7228 632.6664 634.9641 635.4124 638.1547 640.4029 642.0835 643.4768 643.7845 645.0952 645.6519 647.8585 649.0520 649.9985 650.8230 651.5408 903.0409 905.7376 1198.5534 1200.1083 1202.9744 1210.5309 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 -0.282293 -0.363516 -0.345028 -0.387622 -0.134039 -0.162937 0.129458 -0.057783 -0.090013 -0.245200 -0.275489 -0.173844 0.344834 0.001425 -0.210907 -0.258915 0.054953 0.236936 0.350038 -0.029501 -0.085351 -0.400078 0.102432 0.097072 0.083262 0.069027 0.093295 0.086529 0.095041 0.101997 0.086483 0.082637 0.087416 0.081724 0.077203 0.082672 0.093641 0.091486 0.115870 0.141237 0.110139 0.103132 0.130290 0.124150 0.248137 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 8.2823 8.3635 8.3450 8.3876 7.1340 7.1629 5.8705 6.0578 6.0900 6.2452 6.2755 6.1738 5.6552 5.9986 6.2109 6.2589 5.9450 5.7631 5.6500 6.0295 6.0854 6.4001 5.8976 0.9029 0.9167 0.9310 0.9067 0.9135 0.9050 0.8980 0.9135 0.9174 0.9126 0.9183 0.9228 0.9173 0.9064 0.9085 0.8841 0.8588 0.8899 0.8969 0.8697 0.8758 0.7519 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 -0.2823 -0.3635 -0.3450 -0.3876 -0.1340 -0.1629 0.1295 -0.0578 -0.0900 -0.2452 -0.2755 -0.1738 0.3448 0.0014 -0.2109 -0.2589 0.0550 0.2369 0.3500 -0.0295 -0.0854 -0.4001 0.1024 0.0971 0.0833 0.0690 0.0933 0.0865 0.0950 0.1020 0.0865 0.0826 0.0874 0.0817 0.0772 0.0827 0.0936 0.0915 0.1159 0.1412 0.1101 0.1031 0.1303 0.1242 0.2481 2.0912 2.1217 2.1757 2.1280 3.0996 3.1322 3.7637 3.9097 3.7936 3.9029 3.9130 3.9038 4.1408 3.7510 3.9419 3.9479 3.9055 4.2559 4.3171 3.8941 3.9103 3.7855 3.6329 1.0035 1.0308 1.0074 1.0046 1.0049 1.0112 1.0179 0.9974 1.0111 0.9989 0.9983 1.0112 1.0082 1.0014 1.0000 1.0130 1.0158 1.0114 1.0070 1.0120 0.9834 0.9710 2.0912 2.1217 2.1757 2.1280 3.0996 3.1322 3.7637 3.9097 3.7936 3.9029 3.9130 3.9038 4.1408 3.7510 3.9419 3.9479 3.9055 4.2559 4.3171 3.8941 3.9103 3.7855 3.6329 1.0035 1.0308 1.0074 1.0046 1.0049 1.0112 1.0179 0.9974 1.0111 0.9989 0.9983 1.0112 1.0082 1.0014 1.0000 1.0130 1.0158 1.0114 1.0070 1.0120 0.9834 0.9710 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.1015 0.9206 1.9559 2.0766 1.9771 0.9347 1.1196 1.0611 1.2162 0.9435 0.9182 0.9634 0.8707 0.9418 0.9399 0.9108 0.9808 1.0185 0.9850 1.0251 0.9820 0.9952 0.9947 0.9858 0.9946 0.9923 1.8633 0.9927 0.9627 0.9547 0.9849 0.9851 0.9971 1.0020 0.9857 0.9872 0.9802 0.9811 0.9740 0.9759 0.9718 1.0394 0.9880 1.0085 2.7470 0.9177 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 -0.021764236 -1071.536163651265 25.23420 -26.36790 -1.13370 -11.03846 10.37177 -0.66668 -0.75896 0.65080 -0.10816 1.31964 3.35425