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 N C C 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 2 2 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 3 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:.1297,-1.8764,-2.519;.1471,-2.0274,-1.0842;1.2573,-1.229,-.4559;1.3358,.1932,-.6152;2.4274,.893,-.0384;-3.5127,.5416,.4031;2.1187,-.1584,3.0392;2.2641,-1.8912,.2167;.3542,.9302,-1.3059;-.9271,-2.6333,-3.1562;3.414,.1729,.6726;3.3408,-1.2031,.7835;2.4997,2.2957,-.1563;-3.4743,2.0557,.1667;-4.6706,.1753,1.3486;-3.6722,-.2059,-.9309;.9293,.2708,2.5246;.4431,2.2975,-1.3936;1.5195,2.9885,-.8156;-2.2699,.1113,1.0231;-.0366,-.6428,2.1092;-1.2384,-.2539,1.5506;.2332,-3.0747,-.7515;-.8175,-1.6728,-.7004;2.862,.5404,3.3956;2.3025,-1.2049,3.241;2.2256,-2.9707,.2975;-.4425,.4066,-1.8127;-.8632,-2.5097,-4.2356;-1.8993,-2.2476,-2.8428;-.9119,-3.7086,-2.9347;4.2684,.7047,1.0747;4.132,-1.7491,1.2805;3.3424,2.82,.2773;-3.3684,2.6035,1.1024;-4.4028,2.3758,-.3064;-2.6481,2.3349,-.4872;-4.7186,-.8977,1.5288;-4.5804,.6829,2.3081;-5.6106,.4854,.8914;-2.8639,.0326,-1.6226;-3.6987,-1.2856,-.7866;-4.6096,.0953,-1.399;.7485,1.3268,2.3733;-.3136,2.8496,-1.9351;1.5804,4.0642,-.906;.1245,-1.7016,2.2897;1.0275,-2.131,-2.9081; 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 1 Mult 1 NEL 158 Dim 1046 ENuc 1807.4119955783 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 3.051e-06 Time for diagonalization 0.243 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.205 sec Total time needed 0.457 sec 7 6 6 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 1 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:.1297,-1.8764,-2.519;.1471,-2.0274,-1.0842;1.2573,-1.229,-.4559;1.3358,.1932,-.6152;2.4274,.893,-.0384;-3.5127,.5416,.4031;2.1187,-.1584,3.0392;2.2641,-1.8912,.2167;.3542,.9302,-1.3059;-.9271,-2.6333,-3.1562;3.414,.1729,.6726;3.3408,-1.2031,.7835;2.4997,2.2957,-.1563;-3.4743,2.0557,.1667;-4.6706,.1753,1.3486;-3.6722,-.2059,-.9309;.9293,.2708,2.5246;.4431,2.2975,-1.3936;1.5195,2.9885,-.8156;-2.2699,.1113,1.0231;-.0366,-.6428,2.1092;-1.2384,-.2539,1.5506;.2332,-3.0747,-.7515;-.8175,-1.6728,-.7004;2.862,.5404,3.3956;2.3025,-1.2049,3.241;2.2256,-2.9707,.2975;-.4425,.4066,-1.8127;-.8632,-2.5097,-4.2356;-1.8993,-2.2476,-2.8428;-.9119,-3.7086,-2.9347;4.2684,.7047,1.0747;4.132,-1.7491,1.2805;3.3424,2.82,.2773;-3.3684,2.6035,1.1024;-4.4028,2.3758,-.3064;-2.6481,2.3349,-.4872;-4.7186,-.8977,1.5288;-4.5804,.6829,2.3081;-5.6106,.4854,.8914;-2.8639,.0326,-1.6226;-3.6987,-1.2856,-.7866;-4.6096,.0953,-1.399;.7485,1.3268,2.3733;-.3136,2.8496,-1.9351;1.5804,4.0642,-.906;.1245,-1.7016,2.2897;1.0275,-2.131,-2.9081; 1 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 4 266.23139999999984 AuxInfo=1/0/N:10,19,18,12,13,11,8,9,2,5,3,4,1;7,14,15,16,17,21,22,20,6/E:;(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3;1.3,5.3,6.3,7.2,8.2/rA:48nNCC3C3C3CC3C3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:.1297,-1.8764,-2.519;.1471,-2.0274,-1.0842;1.2573,-1.229,-.4559;1.3358,.1932,-.6152;2.4274,.893,-.0384;-3.5127,.5416,.4031;2.1187,-.1584,3.0392;2.2641,-1.8912,.2167;.3542,.9302,-1.3059;-.9271,-2.6333,-3.1562;3.414,.1729,.6726;3.3408,-1.2031,.7835;2.4997,2.2957,-.1563;-3.4743,2.0557,.1667;-4.6706,.1753,1.3486;-3.6722,-.2059,-.9309;.9293,.2708,2.5246;.4431,2.2975,-1.3936;1.5195,2.9885,-.8156;-2.2699,.1113,1.0231;-.0366,-.6428,2.1092;-1.2384,-.2539,1.5506;.2332,-3.0747,-.7515;-.8175,-1.6728,-.7004;2.862,.5404,3.3956;2.3025,-1.2049,3.241;2.2256,-2.9707,.2975;-.4425,.4066,-1.8127;-.8632,-2.5097,-4.2356;-1.8993,-2.2476,-2.8428;-.9119,-3.7086,-2.9347;4.2684,.7047,1.0747;4.132,-1.7491,1.2805;3.3424,2.82,.2773;-3.3684,2.6035,1.1024;-4.4028,2.3758,-.3064;-2.6481,2.3349,-.4872;-4.7186,-.8977,1.5288;-4.5804,.6829,2.3081;-5.6106,.4854,.8914;-2.8639,.0326,-1.6226;-3.6987,-1.2856,-.7866;-4.6096,.0953,-1.399;.7485,1.3268,2.3733;-.3136,2.8496,-1.9351;1.5804,4.0642,-.906;.1245,-1.7016,2.2897;1.0275,-2.131,-2.9081; -870.35007518 1807.41199558 -2677.76207076 -4746.59015084 2068.82808008 -1736.59483819 866.24476301 2.00473921 78.999857004432 78.999857004432 157.999714008864 -89.027326790378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -394.9001 -285.6659 -284.9830 -284.3451 -284.1259 -284.0040 -283.7560 -283.6813 -283.5876 -283.4981 -283.4652 -283.4070 -283.3620 -283.2477 -283.0030 -282.9502 -282.8903 -282.8558 -282.5824 -282.5680 -282.4522 -282.3933 -31.1065 -30.5365 -30.0812 -29.4559 -29.1069 -28.0588 -27.7183 -26.8164 -26.3946 -25.9779 -25.0558 -25.0334 -24.9684 -23.4889 -23.2490 -23.1705 -23.0006 -22.5290 -22.0600 -21.1827 -20.3857 -20.0550 -19.7511 -19.5862 -19.1268 -18.8781 -18.4601 -18.2760 -18.2000 -18.0603 -17.9683 -17.9131 -17.4612 -17.3280 -17.2322 -17.0992 -16.8838 -16.6265 -16.5071 -16.4595 -15.9704 -15.8849 -15.7276 -15.6416 -15.5930 -15.3704 -15.2493 -15.1233 -14.9731 -14.8839 -14.6191 -13.9325 -13.5428 -13.0192 -12.4202 -11.6848 -11.4224 -5.5326 -2.8626 -2.0994 -1.3699 -0.6682 -0.5009 -0.0823 0.1113 0.3881 0.6348 0.8422 1.1361 1.1663 1.2287 1.3209 1.4928 1.5266 1.7230 1.8390 1.9519 1.9972 2.0830 2.2954 2.3427 2.5187 2.7311 2.8600 2.8997 3.0300 3.1017 3.2132 3.3662 3.4812 3.5461 3.7335 3.7918 3.8540 3.9618 4.1604 4.1898 4.3597 4.3843 4.4250 4.5569 4.6686 4.8901 4.9423 5.0466 5.2494 5.5227 5.6201 5.7412 5.8452 5.9216 5.9839 6.0909 6.2554 6.3568 6.4187 6.5656 6.6105 6.7562 6.9672 7.0247 7.0820 7.2116 7.3370 7.3665 7.4876 7.6552 7.7926 8.0179 8.1372 8.1539 8.2166 8.3587 8.4935 8.5512 8.7673 9.0158 9.1416 9.2243 9.3018 9.3337 9.3524 9.5240 9.5961 9.7244 9.9298 9.9994 10.1447 10.1972 10.2416 10.3130 10.5109 10.5971 10.6555 10.7608 10.7741 10.8819 11.1139 11.1852 11.2024 11.3823 11.5194 11.6565 11.7532 11.7873 11.8430 11.9380 11.9989 12.0809 12.2596 12.3804 12.4196 12.5464 12.5847 12.6619 12.7390 12.9533 13.0362 13.0827 13.3781 13.4089 13.4911 13.6299 13.7223 13.8458 14.0101 14.1749 14.3362 14.4071 14.4678 14.7299 14.7967 14.9475 14.9772 15.2334 15.4080 15.5230 15.6255 15.7963 15.9908 16.0238 16.2099 16.4385 16.5895 16.8263 16.8765 17.0865 17.1487 17.3819 17.5022 17.8765 17.9144 17.9646 18.1096 18.2199 18.4112 18.5500 18.5893 18.8310 19.0452 19.1615 19.2721 19.3789 19.4377 19.5723 19.9353 19.9653 20.1518 20.4147 20.5730 20.6359 20.9041 20.9883 21.1821 21.2861 21.4598 21.5551 21.5798 21.9340 21.9652 22.1973 22.2547 22.3319 22.5886 22.6649 22.7903 23.0191 23.0227 23.2316 23.4141 23.5356 23.7114 23.8077 24.0027 24.0943 24.2966 24.5348 24.7492 24.8618 24.9269 24.9708 25.2045 25.2760 25.3964 25.5858 25.7746 25.8398 25.8890 25.9685 26.1253 26.4018 26.4458 26.5686 26.7518 26.8579 27.1206 27.2401 27.3670 27.4189 27.5462 27.6162 27.8157 27.8818 28.0164 28.2652 28.3388 28.5082 28.5786 28.7264 29.2139 29.2457 29.3832 29.4814 29.6163 29.7941 29.9209 30.1065 30.3156 30.4086 30.5471 30.6986 30.7810 30.9115 31.0568 31.2283 31.4500 31.5382 31.6955 31.7969 31.8177 31.9539 32.1584 32.1904 32.3380 32.4750 32.7621 32.8090 32.9636 33.0456 33.2614 33.4575 33.6736 33.7225 33.8279 34.1187 34.2781 34.4371 34.6074 34.6578 34.7403 34.8024 34.8657 34.9716 35.1017 35.3326 35.5858 35.6633 35.7974 35.9574 36.0265 36.1743 36.4687 36.5412 36.8385 36.9178 37.0222 37.1280 37.2520 37.3320 37.5500 37.7105 37.8236 37.9119 38.1133 38.2571 38.3135 38.6114 38.6925 38.8240 38.9654 39.2084 39.3494 39.4428 39.6831 39.7202 39.8430 39.9666 40.1073 40.2251 40.4146 40.4890 40.5631 40.6473 40.9095 41.0354 41.1902 41.2917 41.4738 41.5731 41.6545 41.8188 41.9487 42.2266 42.2794 42.3317 42.4869 42.7438 42.8606 42.8893 43.1373 43.3424 43.3843 43.6336 43.8778 44.0076 44.1601 44.4294 44.5090 44.6681 45.0235 45.0902 45.1852 45.3819 45.4558 45.6742 45.9049 46.1329 46.2802 46.3523 46.4545 46.6725 46.6843 47.0194 47.1902 47.4934 47.5591 47.7953 48.0128 48.2367 48.3067 48.3875 48.7307 48.9661 49.5369 49.5975 49.7109 49.9249 50.3072 50.4327 50.5212 50.8638 51.1064 51.4124 51.5302 51.6351 52.0562 52.3548 52.5538 52.9223 53.2689 53.5360 53.7276 53.9290 54.2855 54.5930 54.7652 55.0939 55.2247 55.6002 55.7412 55.8149 55.9599 56.2216 56.4522 56.7608 57.2663 57.5328 57.6007 58.1950 58.2757 58.6627 58.8004 58.8719 59.2442 59.5687 59.5930 59.7761 60.1237 60.2769 60.8237 61.2205 61.5444 61.8311 62.0933 62.3417 62.5943 63.0471 63.4483 63.7609 63.9941 64.4326 64.7366 64.9963 65.1336 65.6906 65.8572 66.2705 66.4018 66.7231 66.9343 67.2919 67.6685 68.0450 68.1456 68.5224 68.7517 68.9796 69.1057 69.3732 69.4712 69.7485 69.9837 70.3059 70.4408 70.5425 70.8112 70.9233 71.0527 71.3354 71.5591 71.8864 72.1166 72.1200 72.2200 72.5003 72.6033 72.6852 72.7675 72.8379 73.0291 73.3186 73.6341 73.8960 73.9859 74.0255 74.1764 74.3198 74.4470 74.7142 74.8573 74.9511 74.9625 75.3881 75.5417 75.6018 75.8445 76.0175 76.0993 76.3523 76.3804 76.5050 76.6612 76.7207 76.8607 76.8724 77.1752 77.2445 77.4553 77.5459 77.7230 77.8732 77.9416 78.0477 78.3402 78.4942 78.5624 78.6878 78.7837 79.0173 79.3289 79.4243 79.5434 79.6643 79.8377 79.9256 80.0847 80.2627 80.4201 80.6433 80.7235 80.9383 80.9652 81.0822 81.2289 81.3365 81.4803 81.5585 81.7637 81.8943 82.0449 82.0860 82.1583 82.2864 82.3554 82.4364 82.5720 82.7418 82.9975 83.0949 83.2333 83.3330 83.3770 83.4754 83.5725 83.6689 83.7806 83.8865 84.2570 84.4186 84.4265 84.6677 84.8861 84.9728 85.0740 85.2581 85.3589 85.5374 85.8312 85.9905 86.0679 86.1695 86.3857 86.4831 86.6019 86.6831 86.9344 87.0596 87.2139 87.3248 87.3977 87.5709 87.9034 88.0085 88.1338 88.3416 88.4351 88.7692 88.8997 89.0356 89.1457 89.2192 89.2558 89.2847 89.4225 89.7734 89.8999 90.1411 90.1639 90.3486 90.4378 90.5200 90.7529 90.9705 91.0259 91.0366 91.1933 91.3003 91.4288 91.4859 91.5502 91.8444 91.9353 92.0666 92.1363 92.2036 92.3449 92.3820 92.5200 92.7227 92.7841 93.0133 93.1075 93.3904 93.4861 93.6157 93.7903 93.9766 94.1000 94.1193 94.2379 94.2481 94.6134 94.8687 94.9226 95.0208 95.0699 95.3170 95.5150 95.6057 95.7266 95.8217 96.2265 96.3399 96.5108 96.6831 96.8268 96.9027 97.0817 97.3323 97.3697 97.4506 97.5274 97.7758 98.0147 98.1700 98.3008 98.3252 98.6274 98.7345 98.9193 99.0497 99.2184 99.3775 99.5601 99.7066 99.9076 100.2293 100.3897 100.4373 100.6403 100.6710 100.8204 100.8704 101.0547 101.2013 101.3749 101.7377 101.7807 101.8644 102.0643 102.1837 102.3591 102.4186 102.7063 102.7766 103.0223 103.1397 103.2000 103.5124 103.6378 103.8269 104.0741 104.1471 104.2398 104.5008 104.8538 104.9270 105.1294 105.3231 105.4584 105.6902 105.8015 106.1604 106.3199 106.5158 106.6359 106.7259 106.9654 107.0911 107.2335 107.5337 107.6832 107.7876 107.9196 108.0961 108.1913 108.2949 108.4652 108.7159 108.8133 108.8714 109.2023 109.4256 109.6415 109.7121 109.9142 110.1353 110.1949 110.2579 110.3184 110.4081 110.6839 110.7386 110.9905 111.1584 111.3285 111.4882 111.5427 111.6744 111.8558 112.1029 112.1733 112.4057 112.6693 112.7063 112.8671 112.9420 113.0235 113.0936 113.2500 113.3225 113.4632 113.5132 113.6260 113.6813 113.7406 114.0349 114.1502 114.3423 114.5045 114.5773 114.7770 114.8982 115.1162 115.2104 115.2942 115.4409 115.5956 115.7066 115.8374 116.2120 116.3408 116.4201 116.6618 116.7361 116.9321 116.9832 117.1682 117.2396 117.5363 117.6202 117.6697 117.9324 118.0276 118.0751 118.2554 118.6066 118.6690 118.8443 119.1033 119.1911 119.6302 119.8860 120.1889 120.6365 120.9114 121.0384 121.2541 121.4754 121.5798 121.8266 121.9947 122.1884 122.3630 122.4323 122.6320 122.8775 123.1114 123.2091 123.7936 124.2880 124.5495 124.9373 125.0658 125.3391 125.4234 125.5993 125.7767 126.1070 126.2190 126.4357 126.6508 126.8031 126.9921 127.0964 127.4091 127.8460 127.9511 128.1478 128.2424 128.4389 128.4998 128.7871 128.9605 129.2946 129.3917 129.7070 129.7905 129.8830 130.1010 130.5860 130.7177 130.8703 131.0191 131.1342 131.3403 131.4898 131.8234 132.1521 132.4725 132.6097 132.8133 132.9333 133.2291 133.4080 133.6544 134.3879 134.7493 134.8190 135.1173 135.4125 135.6950 135.9173 136.4561 136.8941 137.1178 137.3938 137.6364 138.0578 138.4290 138.7020 138.8026 139.2196 139.4534 139.6624 139.8732 140.1251 140.6105 140.8487 141.0360 141.4809 141.6390 141.7630 141.8611 142.1059 142.4855 142.6594 142.8217 143.0146 143.1473 143.2709 143.8697 144.0699 144.3371 144.5578 144.7460 144.8131 144.9558 145.1435 145.4240 145.5047 145.5872 145.7756 146.0946 146.1507 146.5574 146.8133 146.8691 147.0080 147.2189 147.3995 147.5798 148.1088 148.3512 148.5251 148.7784 149.3931 149.7478 149.8849 150.1798 150.4533 150.9506 151.4103 151.9849 152.1961 152.2765 152.6103 153.0590 153.1653 153.5080 153.7955 153.9648 154.3678 154.6587 154.8280 154.9744 155.2202 155.3714 155.4492 155.5402 156.0033 156.4174 156.6362 157.5378 157.8195 158.0219 158.6096 159.0651 160.0737 161.1395 161.3135 162.8256 163.7214 165.6260 166.6727 167.2035 168.0451 169.1300 173.6623 174.9445 179.6821 184.8980 619.6201 623.1327 628.8486 629.7668 630.1406 630.4348 631.5237 632.6005 633.3024 635.8600 636.0731 639.4412 640.2977 643.1206 643.2051 643.6583 646.5894 647.8085 648.7857 661.0821 663.7906 893.8008 1.0000000 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 N C C 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 -0.245168 -0.015176 0.062799 0.081932 -0.067506 0.027331 -0.119762 -0.131503 -0.285510 -0.171358 -0.135518 -0.123357 -0.056715 -0.237446 -0.248751 -0.314964 -0.007554 -0.088627 -0.116226 -0.158427 -0.096110 0.267506 0.091753 0.091696 0.160454 0.145618 0.130692 0.154147 0.111992 0.077250 0.091924 0.155218 0.167210 0.129590 0.106895 0.109222 0.084166 0.108294 0.110170 0.106552 0.097851 0.114505 0.119256 0.145390 0.149787 0.148848 0.160325 0.111305 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 N C C 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 7.2452 6.0152 5.9372 5.9181 6.0675 5.9727 6.1198 6.1315 6.2855 6.1714 6.1355 6.1234 6.0567 6.2374 6.2488 6.3150 6.0076 6.0886 6.1162 6.1584 6.0961 5.7325 0.9082 0.9083 0.8395 0.8544 0.8693 0.8459 0.8880 0.9228 0.9081 0.8448 0.8328 0.8704 0.8931 0.8908 0.9158 0.8917 0.8898 0.8934 0.9021 0.8855 0.8807 0.8546 0.8502 0.8512 0.8397 0.8887 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 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 -0.2452 -0.0152 0.0628 0.0819 -0.0675 0.0273 -0.1198 -0.1315 -0.2855 -0.1714 -0.1355 -0.1234 -0.0567 -0.2374 -0.2488 -0.3150 -0.0076 -0.0886 -0.1162 -0.1584 -0.0961 0.2675 0.0918 0.0917 0.1605 0.1456 0.1307 0.1541 0.1120 0.0772 0.0919 0.1552 0.1672 0.1296 0.1069 0.1092 0.0842 0.1083 0.1102 0.1066 0.0979 0.1145 0.1193 0.1454 0.1498 0.1488 0.1603 0.1113 2.9078 3.8490 3.4308 3.6441 3.8451 4.0981 3.9120 3.8709 4.0197 3.9550 3.8518 3.8396 3.9136 3.8805 3.8878 3.9006 3.6741 3.9841 4.0130 3.9730 4.0560 3.5790 1.0063 0.9782 0.9936 0.9971 1.0137 1.0406 1.0001 0.9903 0.9916 1.0043 0.9928 1.0100 1.0077 1.0080 1.0182 1.0054 1.0056 1.0050 1.0080 0.9994 1.0130 1.0048 0.9938 0.9961 0.9845 1.0316 2.9078 3.8490 3.4308 3.6441 3.8451 4.0981 3.9120 3.8709 4.0197 3.9550 3.8518 3.8396 3.9136 3.8805 3.8878 3.9006 3.6741 3.9841 4.0130 3.9730 4.0560 3.5790 1.0063 0.9782 0.9936 0.9971 1.0137 1.0406 1.0001 0.9903 0.9916 1.0043 0.9928 1.0100 1.0077 1.0080 1.0182 1.0054 1.0056 1.0050 1.0080 0.9994 1.0130 1.0048 0.9938 0.9961 0.9845 1.0316 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9355 0.9517 0.9916 0.9491 0.9684 1.0089 1.0427 1.3935 0.1471 1.2653 1.2993 1.2016 1.2917 0.9592 0.9567 0.9161 1.3361 -0.2117 0.1444 1.4570 0.9849 0.9987 1.3261 0.9916 1.5823 0.9140 0.9858 0.9861 0.9819 1.3700 0.9855 1.0031 1.5699 0.9591 0.9829 0.9871 0.9801 0.9803 0.9815 0.9811 0.9875 0.9859 0.9870 1.2891 0.9685 1.3330 0.9662 0.9674 2.4881 1.2440 0.9482 0 1 0 9 0 47 1 2 1 22 1 23 2 3 2 7 2 20 3 4 3 8 4 10 4 12 5 13 5 14 5 15 5 19 5 21 6 10 6 16 6 24 6 25 7 11 7 26 8 17 8 27 9 28 9 29 9 30 10 11 10 31 11 32 12 18 12 33 13 34 13 35 13 36 14 37 14 38 14 39 15 40 15 41 15 42 16 20 16 43 17 18 17 44 18 45 19 21 20 21 20 46 -0.028223027 -870.378298204793 -18.54886 18.96199 0.41313 -3.77637 3.46195 -0.31442 -4.01137 5.62433 1.61296 1.69446 4.30698