Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 S F F F O O O O O N N N N N N 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 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 421.2472095999998 AuxInfo=1/0/N:29,28,27,21,24,25,17,26,23,16,18,19,20,22,2,3,4,14,15,13,12,10,11,6,7,9,8,5,1/E:(15,16,17)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2,20.2,21.2,24.1,25.1/rA:42nSFFFOO1O1OONNN2N2N2N2C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1;s1;;;s1;;s11;;;;s1;s16;s5s14s16;s10s12s13;s11s13s15;s17;s2s3s4s17;s8s11;s14s21;s23;s9s15s25;s5;s8;s9;s10;s21;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:1.9427,1.3543,-1.1149;3.8996,-2.2524,1.0064;2.6593,-2.1021,-.7218;4.2532,-.6704,-.3832;.6049,2.636,1.1217;2.6991,2.5799,-1.0773;2.2821,.2637,-1.9865;-1.798,-2.9389,-.9635;-5.6834,-.7821,.3937;.3783,1.8202,-1.4884;-1.9065,-.6025,-.8169;-.6647,-.282,-1.2402;-1.8579,1.5877,-.7761;.7456,1.0132,2.6983;-3.8947,.5126,-.1482;1.7921,.6997,.558;2.3432,-.5021,.9979;1.0409,1.4464,1.4926;-.7084,1.0279,-1.1818;-2.6328,.545,-.5544;2.0472,-.9323,2.2885;3.2924,-1.377,.1939;-2.4514,-1.8388,-.6775;1.2265,-.1555,3.0795;-3.7531,-1.8883,-.2545;-4.4294,-.673,-.0107;-.3368,3.3041,1.9534;-.3768,-3.0667,-.831;-6.3989,.4132,.6683;.2102,2.804,-1.3263;2.4473,-1.8518,2.6844;.958,-.4841,4.0765;-4.2416,-2.8407,-.1176;.0841,3.5306,2.9317;-1.242,2.7105,2.0771;-.5791,4.2258,1.4327;-.026,-2.6498,.1126;.1467,-2.588,-1.652;-.1923,-4.1373,-.8402;-6.4764,1.0476,-.2145;-5.929,.9887,1.4662;-7.3903,.0963,.9806; 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 1566 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 222 Dim 1092 ENuc 3363.9540208530 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 1.462e-05 Time for diagonalization 0.422 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.200 sec Total time needed 0.628 sec 16 9 9 9 8 8 8 8 8 7 7 7 7 7 7 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 1 421.2472095999998 AuxInfo=1/0/N:29,28,27,21,24,25,17,26,23,16,18,19,20,22,2,3,4,14,15,13,12,10,11,6,7,9,8,5,1/E:(15,16,17)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2,20.2,21.2,24.1,25.1/rA:42nSFFFOO1O1OONNN2N2N2N2C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1;s1;;;s1;;s11;;;;s1;s16;s5s14s16;s10s12s13;s11s13s15;s17;s2s3s4s17;s8s11;s14s21;s23;s9s15s25;s5;s8;s9;s10;s21;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:1.9427,1.3543,-1.1149;3.8996,-2.2524,1.0064;2.6593,-2.1021,-.7218;4.2532,-.6703,-.3832;.6049,2.636,1.1217;2.6991,2.5799,-1.0773;2.2821,.2637,-1.9865;-1.798,-2.9389,-.9635;-5.6834,-.7821,.3937;.3783,1.8202,-1.4884;-1.9065,-.6025,-.8169;-.6647,-.282,-1.2402;-1.8579,1.5877,-.7761;.7456,1.0132,2.6983;-3.8947,.5126,-.1482;1.7921,.6997,.558;2.3432,-.5021,.9979;1.0409,1.4464,1.4926;-.7084,1.0279,-1.1818;-2.6328,.545,-.5544;2.0472,-.9323,2.2885;3.2924,-1.377,.1939;-2.4514,-1.8388,-.6775;1.2265,-.1554,3.0795;-3.7531,-1.8883,-.2545;-4.4294,-.673,-.0107;-.3368,3.3041,1.9534;-.3768,-3.0667,-.831;-6.3989,.4132,.6683;.2102,2.804,-1.3263;2.4473,-1.8518,2.6844;.958,-.4841,4.0765;-4.2416,-2.8407,-.1176;.0841,3.5306,2.9317;-1.242,2.7105,2.0771;-.5791,4.2258,1.4327;-.026,-2.6498,.1126;.1467,-2.588,-1.652;-.1923,-4.1373,-.8402;-6.4764,1.0476,-.2145;-5.929,.9887,1.4662;-7.3903,.0963,.9806; 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 4 421.2472095999998 AuxInfo=1/0/N:29,28,27,21,24,25,17,26,23,16,18,19,20,22,2,3,4,14,15,13,12,10,11,6,7,9,8,5,1/E:(15,16,17)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2,20.2,21.2,24.1,25.1/rA:42nSFFFOO1O1OONNN2N2N2N2C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1;s1;;;s1;;s11;;;;s1;s16;s5s14s16;s10s12s13;s11s13s15;s17;s2s3s4s17;s8s11;s14s21;s23;s9s15s25;s5;s8;s9;s10;s21;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:1.9427,1.3543,-1.1149;3.8996,-2.2524,1.0064;2.6593,-2.1021,-.7218;4.2532,-.6704,-.3832;.6049,2.636,1.1217;2.6991,2.5799,-1.0773;2.2821,.2637,-1.9865;-1.798,-2.9389,-.9635;-5.6834,-.7821,.3937;.3783,1.8202,-1.4884;-1.9065,-.6025,-.8169;-.6647,-.282,-1.2402;-1.8579,1.5877,-.7761;.7456,1.0132,2.6983;-3.8947,.5126,-.1482;1.7921,.6997,.558;2.3432,-.5021,.9979;1.0409,1.4464,1.4926;-.7084,1.0279,-1.1818;-2.6328,.545,-.5544;2.0472,-.9323,2.2885;3.2924,-1.377,.1939;-2.4514,-1.8388,-.6775;1.2265,-.1555,3.0795;-3.7531,-1.8883,-.2545;-4.4294,-.673,-.0107;-.3368,3.3041,1.9534;-.3768,-3.0667,-.831;-6.3989,.4132,.6683;.2102,2.804,-1.3263;2.4473,-1.8518,2.6844;.958,-.4841,4.0765;-4.2416,-2.8407,-.1176;.0841,3.5306,2.9317;-1.242,2.7105,2.0771;-.5791,4.2258,1.4327;-.026,-2.6498,.1126;.1467,-2.588,-1.652;-.1923,-4.1373,-.8402;-6.4764,1.0476,-.2145;-5.929,.9887,1.4662;-7.3903,.0963,.9806; -1943.81316062 3363.95402085 -5307.76718147 -9362.20518925 4054.43800778 -3881.06637131 1937.25321069 2.00338621 110.999947089020 110.999947089020 221.999894178041 -156.756638113960 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 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2426.4396 -675.5780 -675.5359 -675.5181 -525.3336 -525.0929 -524.9825 -523.4442 -523.3690 -395.7054 -393.8990 -393.3434 -393.2175 -392.7318 -392.4362 -286.9911 -283.7826 -283.3574 -283.1659 -282.9290 -282.6897 -281.8874 -281.6896 -281.6222 -281.4884 -281.3317 -281.3087 -280.7160 -280.2701 -224.0542 -168.4176 -168.3524 -168.3004 -39.4960 -36.9531 -36.8566 -34.2911 -34.0294 -33.6546 -33.5271 -33.2448 -30.8889 -30.0493 -29.9729 -29.3904 -28.3464 -26.8549 -26.5425 -25.3171 -25.1561 -23.7923 -23.4866 -23.0539 -22.7682 -22.3037 -21.7147 -20.9783 -20.7411 -20.6273 -20.1848 -19.4703 -19.4273 -19.1496 -18.9334 -18.5071 -18.1410 -17.7656 -17.5603 -17.3955 -17.2227 -16.9895 -16.8040 -16.6786 -16.3280 -16.2587 -16.1856 -16.0347 -15.9088 -15.7867 -15.6521 -15.1901 -15.0951 -15.0091 -14.9284 -14.6645 -14.6026 -14.5239 -14.4732 -14.2343 -14.1219 -13.6259 -13.5134 -13.4189 -13.0588 -12.8729 -12.7493 -12.4747 -12.3923 -12.2792 -11.9886 -11.8870 -11.7798 -11.5815 -11.1762 -10.9571 -10.7032 -10.6041 -10.5829 -9.6966 -9.2032 -9.0540 -0.2338 0.8127 0.9476 1.4317 2.6079 2.9378 3.3555 3.4110 3.5577 3.7812 3.8701 3.9999 4.1691 4.2029 4.3616 4.5414 4.5736 4.7843 4.8713 4.9381 5.0504 5.1724 5.2865 5.3279 5.6165 5.7382 5.7885 5.9643 6.0159 6.1059 6.3462 6.4574 6.5586 6.6521 6.8758 6.9890 7.3357 7.3530 7.5350 7.6209 7.6976 7.7915 7.8835 8.0354 8.2153 8.3059 8.4415 8.5720 8.6486 8.7455 8.8834 9.0143 9.1246 9.2822 9.3871 9.4036 9.4605 9.5693 9.6789 9.8586 9.9693 10.1026 10.1876 10.3261 10.4587 10.4781 10.5527 10.7183 10.8259 11.0704 11.2602 11.3941 11.4764 11.5825 11.6454 11.6879 11.8668 11.9504 12.0118 12.1440 12.2564 12.4688 12.5872 12.7156 12.8490 13.0406 13.1116 13.2397 13.3989 13.4584 13.5665 13.7098 13.7425 13.7983 13.9442 14.0583 14.1394 14.2362 14.2564 14.4092 14.4813 14.5450 14.5751 14.6665 14.8235 14.9549 15.1286 15.1917 15.3694 15.5076 15.5665 15.7776 15.8321 16.0448 16.1647 16.4505 16.5100 16.5762 16.6415 16.8146 16.8468 16.9134 17.1432 17.3424 17.3903 17.6187 17.7344 17.8608 17.9967 18.0611 18.3340 18.3647 18.6543 18.7383 18.8351 18.9391 19.0309 19.2106 19.3311 19.4247 19.6132 19.7359 19.8137 20.0347 20.0818 20.2581 20.3461 20.4598 20.5873 20.7005 20.7839 20.9143 21.0053 21.3536 21.4207 21.5352 21.8633 21.9956 22.0839 22.1871 22.3769 22.4249 22.5457 22.7058 22.8658 22.9946 23.1534 23.2369 23.3741 23.4143 23.6006 23.7100 23.8696 24.0914 24.1511 24.3088 24.4347 24.6086 24.7679 24.8844 25.0193 25.1520 25.1828 25.5468 25.6208 25.9804 26.0438 26.0837 26.2560 26.3326 26.4569 26.7766 26.8283 26.9818 27.0679 27.2004 27.3149 27.3551 27.6433 27.6634 27.8918 28.0042 28.1326 28.2703 28.4294 28.5417 28.6780 28.9722 29.3217 29.5299 29.6293 29.8039 29.8628 30.0143 30.2053 30.4311 30.5773 30.6685 30.6898 30.9326 31.0883 31.1389 31.3619 31.4336 31.6342 31.8640 31.9189 32.0393 32.1557 32.3537 32.3718 32.5432 32.5914 32.8978 33.2593 33.3404 33.4726 33.7209 33.8037 34.0713 34.2251 34.3061 34.5809 34.6416 34.8502 35.1226 35.2800 35.3882 35.6572 35.9017 36.2362 36.7058 36.9474 37.0030 37.1271 37.3549 37.4763 37.8031 37.8389 38.1031 38.1510 38.3505 38.5179 38.5713 38.7539 38.8817 39.1815 39.4267 39.4782 39.5238 39.8502 40.1570 40.2376 40.4785 40.5704 40.8610 41.0260 41.0755 41.3739 41.4375 41.6650 41.7964 41.8417 41.9064 42.0774 42.3634 42.4915 42.5131 42.6151 42.6982 42.8919 42.9907 43.1400 43.2834 43.4258 43.5861 43.7081 43.9197 44.0952 44.1800 44.3103 44.3915 44.6371 44.7425 44.8501 45.0036 45.3463 45.5657 45.6361 45.8111 45.9381 46.0871 46.2949 46.5079 46.5563 47.0114 47.0664 47.1744 47.3864 47.5953 47.8379 47.9270 48.0654 48.3144 48.5206 48.8548 48.9550 49.2101 49.2896 49.5920 49.9633 50.1264 50.3912 50.4728 50.6391 50.9096 51.0568 51.4011 51.4683 51.5650 51.8918 51.9104 52.2474 52.5342 52.6341 52.7439 53.1136 53.4677 53.5215 53.5655 53.7212 53.9250 53.9440 54.2365 54.3955 54.4332 54.8355 54.9607 55.2210 55.3304 55.9769 56.1588 56.1979 56.3040 56.5378 56.7694 57.1210 57.1890 57.2681 57.7154 57.8129 57.9118 58.0789 58.6994 58.9603 59.1094 59.3861 59.8370 60.1019 60.2284 60.3859 60.4798 60.6040 60.7026 60.9517 61.2519 61.4582 61.8188 61.9086 62.2404 62.3369 62.4533 62.9185 63.0630 63.3506 63.5096 63.7632 64.1232 64.3519 64.6541 64.8076 65.2041 65.3575 65.3714 65.7995 65.8898 65.9758 66.7950 66.9353 67.1924 67.4675 67.6613 67.9264 68.0239 68.0979 68.2588 68.4751 68.6161 68.8345 68.9110 69.1295 69.2819 69.4788 69.7250 70.1496 70.3194 70.3744 70.5747 70.6910 70.8240 71.2108 71.4769 71.8240 72.0741 72.0826 72.2543 72.5192 72.6292 72.8362 73.0108 73.2011 73.3618 73.4028 73.6750 73.9150 74.3779 74.5783 74.6761 75.2326 75.6167 75.9957 76.0688 76.3167 76.5391 76.8113 77.0655 77.2023 77.4093 77.6015 77.8192 77.9097 78.3056 78.3836 78.4093 78.4676 78.7199 78.8858 79.1850 79.3251 79.5699 79.6673 79.8063 80.0662 80.1096 80.2954 80.3963 80.6048 80.7729 80.9606 81.0592 81.1648 81.3853 81.6240 81.7597 81.8277 81.9395 82.1964 82.2746 82.4353 82.6537 82.7142 83.0177 83.1531 83.2812 83.3915 83.5405 83.5593 83.6276 84.0217 84.2205 84.2736 84.4889 84.6318 84.6654 84.8814 84.9922 85.1328 85.3105 85.4345 85.4582 85.7265 85.9016 86.0526 86.1897 86.3078 86.4272 86.5519 86.6323 86.7634 86.8765 87.0863 87.2627 87.3352 87.4790 87.5986 87.7518 87.8315 88.0547 88.1779 88.2822 88.4810 88.5259 88.6093 88.9420 89.1682 89.2784 89.4307 89.6358 89.8931 89.9703 90.0849 90.2412 90.4781 90.5507 90.8041 91.0648 91.1609 91.3110 91.5281 91.7731 91.8446 92.1103 92.2281 92.4305 92.4756 92.5029 92.5844 92.8700 92.9754 93.0820 93.3311 93.4480 93.6195 93.6761 93.8478 94.0860 94.2275 94.3818 94.5786 94.6470 94.7610 94.9143 94.9766 95.1347 95.2386 95.5915 95.6413 95.8418 96.0859 96.2535 96.4534 96.6349 96.8092 97.0384 97.2282 97.3404 97.4545 97.7107 97.8702 97.9598 98.1151 98.4090 98.4406 98.6669 99.1011 99.2122 99.4284 99.6191 99.8209 99.9105 100.0949 100.6215 100.8036 101.0950 101.4263 101.5799 101.7662 101.9255 102.0855 102.4690 102.6924 102.7903 102.9173 103.0858 103.2078 103.4245 103.5876 103.8368 104.1899 104.2480 104.3818 104.5821 104.7071 104.9055 105.4586 105.6387 105.8614 105.9864 106.1048 106.1821 106.5043 106.6061 106.7870 107.0127 107.0272 107.1571 107.5797 107.6551 107.9106 108.1557 108.2552 108.4443 108.5833 109.0244 109.1749 109.3313 109.4407 109.7591 109.8538 110.1698 110.5232 110.8058 110.9764 111.0705 111.1662 111.3946 111.6253 111.8495 111.9104 112.0684 112.2825 112.3717 112.6678 112.8268 113.0955 113.2115 113.4895 113.6776 113.7557 113.8279 113.9065 114.1188 114.3868 114.5365 114.8608 114.9526 115.2704 115.3570 115.6273 115.8114 116.0793 116.2087 116.3713 116.8234 116.9688 117.1247 117.2928 117.5335 117.5822 118.0180 118.1103 118.2338 118.4187 118.5609 118.7573 119.0451 119.5004 119.5847 119.7253 120.4672 120.8070 120.9295 121.0859 121.4932 121.9920 122.2888 122.8521 123.2277 123.3630 123.6915 124.0816 124.2981 124.4755 124.7175 124.7634 125.0376 125.2926 125.8094 126.1794 126.5153 126.7713 127.1841 127.2561 127.6254 127.8199 128.3839 128.7919 129.2277 129.9230 130.1043 130.3637 130.8790 131.1047 131.2442 131.4673 131.7768 132.0022 132.5091 132.9351 133.2242 133.5023 133.8608 134.3628 134.5012 134.6293 134.8572 135.0445 135.1240 135.6229 135.8264 136.1186 136.2808 136.7329 136.8382 137.4710 137.5909 138.7471 138.8344 139.0091 139.3954 139.4611 139.6056 139.7461 139.9522 140.0594 140.1558 140.2013 140.3436 140.5754 140.9036 141.3076 141.4406 141.5589 141.7778 141.9536 142.0783 142.1291 142.2472 142.3727 142.4445 142.7007 142.8178 142.8791 143.0413 143.2467 143.2994 143.6040 143.7070 143.7442 143.9778 144.6524 144.7947 145.0260 145.1148 145.4568 145.5994 145.7610 145.9182 145.9930 146.2484 146.2950 146.4227 146.5779 146.7600 146.8577 147.1456 147.2234 147.2510 147.5089 147.5308 147.8371 148.2015 148.3655 148.5393 148.7987 149.0136 149.2673 149.4631 150.2505 150.4183 150.6936 151.0885 151.3874 151.4698 151.7170 152.1485 152.2181 152.6973 152.7571 153.0303 153.2692 153.6878 154.2414 154.3925 154.4787 154.6116 154.6803 154.8793 155.0247 155.2729 155.4273 155.9130 156.0538 156.5922 157.4956 157.7579 157.8687 158.0842 159.5199 159.6054 160.3984 160.7399 160.8911 161.6427 161.9403 162.3156 162.6031 163.3847 163.5255 164.1648 164.5148 165.6146 165.9307 167.3656 167.8981 168.0752 168.3117 169.3996 169.6732 171.0796 172.2732 173.8560 175.2783 175.3429 175.6521 175.7003 176.5708 177.2302 178.1403 178.3423 179.5140 180.3927 183.2754 184.1187 184.8966 185.3015 186.0868 186.6426 186.7095 186.8624 187.3933 187.4205 187.6116 187.7826 188.4160 188.5569 188.6018 188.8019 188.9220 189.1167 189.2028 189.3286 189.6678 189.9206 190.5664 190.8744 191.9002 192.0748 192.5708 192.6945 192.7289 192.7404 193.2762 193.8196 195.0111 195.1770 196.8177 197.0327 198.1175 201.0092 201.4260 201.8402 203.3775 203.4739 203.9441 204.8211 204.9134 206.3211 206.9831 207.2274 209.6770 210.2355 213.0477 217.1210 228.1629 228.7420 229.1360 232.7594 233.6768 235.9367 239.1949 241.3219 241.8120 244.5103 246.2940 247.6310 248.5034 251.1325 251.5061 259.1206 264.7295 277.1385 615.7350 624.0143 627.1512 629.2552 632.2627 634.8163 635.4164 638.3092 638.3467 643.6192 644.4854 644.7810 645.9625 646.1939 646.3784 883.0771 885.5538 890.8136 891.2970 896.0227 903.2741 1192.8692 1202.1349 1207.9218 1209.6020 1210.2991 1559.4212 1560.7019 1566.2868 -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 S F F F O O O O O N N N N N N 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 0.837602 -0.173372 -0.150944 -0.145548 -0.282920 -0.435999 -0.418747 -0.266092 -0.263914 -0.179831 0.155007 -0.381849 -0.324712 -0.337061 -0.347785 -0.123952 -0.119609 0.412663 0.225624 0.196566 -0.100904 0.543509 0.317741 0.002971 -0.277491 0.379540 -0.119261 -0.104599 -0.118601 0.170645 0.130344 0.124729 0.131031 0.118739 0.113351 0.118745 0.092844 0.139911 0.121278 0.111913 0.107741 0.120697 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 S F F F O O O O O N N N N N N 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 15.1624 9.1734 9.1509 9.1455 8.2829 8.4360 8.4187 8.2661 8.2639 7.1798 6.8450 7.3818 7.3247 7.3371 7.3478 6.1240 6.1196 5.5873 5.7744 5.8034 6.1009 5.4565 5.6823 5.9970 6.2775 5.6205 6.1193 6.1046 6.1186 0.8294 0.8697 0.8753 0.8690 0.8813 0.8866 0.8813 0.9072 0.8601 0.8787 0.8881 0.8923 0.8793 16.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 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 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 0.8376 -0.1734 -0.1509 -0.1455 -0.2829 -0.4360 -0.4187 -0.2661 -0.2639 -0.1798 0.1550 -0.3818 -0.3247 -0.3371 -0.3478 -0.1240 -0.1196 0.4127 0.2256 0.1966 -0.1009 0.5435 0.3177 0.0030 -0.2775 0.3795 -0.1193 -0.1046 -0.1186 0.1706 0.1303 0.1247 0.1310 0.1187 0.1134 0.1187 0.0928 0.1399 0.1213 0.1119 0.1077 0.1207 5.8855 1.1240 1.1422 1.1704 2.1339 2.0666 2.0731 2.1664 2.1471 3.1223 3.2621 2.7326 3.0112 3.0317 2.9782 3.7233 3.8383 3.9416 4.2399 4.3900 3.8359 4.4321 4.0938 4.0880 3.9024 4.0312 3.8694 3.8440 3.8687 1.0394 1.0147 0.9988 1.0231 0.9996 0.9994 0.9944 0.9943 0.9959 0.9939 0.9988 0.9997 0.9924 5.8855 1.1240 1.1422 1.1704 2.1339 2.0666 2.0731 2.1664 2.1471 3.1223 3.2621 2.7326 3.0112 3.0317 2.9782 3.7233 3.8383 3.9416 4.2399 4.3900 3.8359 4.4321 4.0938 4.0880 3.9024 4.0312 3.8694 3.8440 3.8687 1.0394 1.0147 0.9988 1.0231 0.9996 0.9994 0.9944 0.9943 0.9959 0.9939 0.9988 0.9997 0.9924 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.9129 1.9020 1.0063 0.9093 1.1189 1.1264 1.1585 1.1840 0.8812 1.2308 0.8617 1.2012 0.8892 1.0778 0.9596 0.8902 1.1400 1.1784 1.5801 1.4018 1.5676 1.3771 1.5109 1.4370 1.4191 1.3483 1.2625 1.3790 0.9859 1.4082 0.9725 1.5164 0.9923 1.2587 0.9769 0.9815 0.9762 0.9831 0.9758 0.9765 0.9857 0.9778 0.9773 0.9838 0 5 0 6 0 9 0 15 1 21 2 21 3 21 4 17 4 26 7 22 7 27 8 25 8 28 9 18 9 29 10 11 10 19 10 22 11 18 12 18 12 19 13 17 13 23 14 19 14 25 15 16 15 17 16 20 16 21 20 23 20 30 22 24 23 31 24 25 24 32 26 33 26 34 26 35 27 36 27 37 27 38 28 39 28 40 28 41 -0.025218410 -1943.838379026333 -31.03836 29.21153 -1.82683 5.51484 -6.31582 -0.80098 10.92995 -8.94388 1.98606 2.81484 7.15475