Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.1464,.7639,.3685;1.2159,1.0486,-1.379;-3.6455,-1.6059,-1.4215;3.5139,1.181,.7091;3.3314,-.2655,.407;2.121,.5902,.7955;3.8841,2.1572,-.3807;4.1355,1.5272,2.0431;3.4891,-.8265,-.9572;1.0662,.8382,-.2055;2.9131,-1.9477,-1.39;-1.2739,.912,-.4926;1.9769,-2.7673,-.5563;3.1492,-2.4621,-2.7767;-1.5783,-.3326,-1.3205;-2.4825,1.1027,.3859;-3.4473,.2136,.1194;-2.9975,-.7137,-.9384;-2.5145,2.1947,1.3912;-4.7867,.0928,.7604;-4.7769,-.5388,2.1239;-3.7133,-.9478,2.8013;3.627,-.9413,1.2056;1.742,.434,1.7989;3.5597,3.1642,-.1128;4.9697,2.183,-.4934;3.4482,1.9187,-1.3457;3.8654,.8103,2.8197;5.2243,1.5345,1.967;3.8188,2.5159,2.3796;4.1378,-.2858,-1.6381;-1.128,1.7898,-1.1307;1.8016,-2.3461,.4316;2.3562,-3.7838,-.4258;1.0076,-2.8648,-1.053;3.5552,-3.4765,-2.7594;3.8407,-1.8319,-3.3341;2.2129,-2.5091,-3.3382;-.903,-1.1558,-1.0778;-1.4953,-.1625,-2.3937;-2.3009,3.1585,.9234;-3.476,2.2596,1.8957;-1.7486,2.0391,2.1528;-5.4378,-.4975,.1091;-5.2615,1.077,.8343;-5.7588,-.6607,2.5705;-3.8174,-1.396,3.7797;-2.7072,-.8612,2.4114; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1845.4983039947 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 1 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 1.590e-05 Time for diagonalization 1.818 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 2.155 sec Total time needed 4.034 sec 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.1464,.7639,.3685;1.2159,1.0486,-1.379;-3.6455,-1.6059,-1.4215;3.5139,1.181,.7091;3.3314,-.2655,.407;2.1211,.5902,.7955;3.8841,2.1572,-.3807;4.1355,1.5272,2.0431;3.4891,-.8265,-.9572;1.0662,.8382,-.2055;2.9131,-1.9477,-1.39;-1.2739,.912,-.4926;1.9769,-2.7673,-.5563;3.1492,-2.4621,-2.7767;-1.5783,-.3326,-1.3205;-2.4825,1.1027,.3859;-3.4473,.2136,.1194;-2.9975,-.7137,-.9384;-2.5145,2.1947,1.3912;-4.7867,.0928,.7604;-4.7769,-.5388,2.1239;-3.7133,-.9478,2.8013;3.627,-.9413,1.2056;1.742,.434,1.7989;3.5597,3.1642,-.1128;4.9697,2.183,-.4934;3.4482,1.9187,-1.3457;3.8654,.8103,2.8197;5.2243,1.5345,1.967;3.8188,2.5159,2.3796;4.1378,-.2858,-1.6381;-1.128,1.7898,-1.1307;1.8016,-2.3461,.4316;2.3562,-3.7838,-.4258;1.0076,-2.8648,-1.053;3.5552,-3.4765,-2.7594;3.8407,-1.8319,-3.3341;2.2129,-2.5091,-3.3382;-.903,-1.1558,-1.0778;-1.4953,-.1625,-2.3937;-2.3009,3.1585,.9234;-3.476,2.2596,1.8957;-1.7486,2.0392,2.1528;-5.4378,-.4975,.1091;-5.2615,1.077,.8343;-5.7588,-.6607,2.5705;-3.8174,-1.396,3.7797;-2.7072,-.8612,2.4114; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.1464,.7639,.3685;1.2159,1.0486,-1.379;-3.6455,-1.6059,-1.4215;3.5139,1.181,.7091;3.3314,-.2655,.407;2.121,.5902,.7955;3.8841,2.1572,-.3807;4.1355,1.5272,2.0431;3.4891,-.8265,-.9572;1.0662,.8382,-.2055;2.9131,-1.9477,-1.39;-1.2739,.912,-.4926;1.9769,-2.7673,-.5563;3.1492,-2.4621,-2.7767;-1.5783,-.3326,-1.3205;-2.4825,1.1027,.3859;-3.4473,.2136,.1194;-2.9975,-.7137,-.9384;-2.5145,2.1947,1.3912;-4.7867,.0928,.7604;-4.7769,-.5388,2.1239;-3.7133,-.9478,2.8013;3.627,-.9413,1.2056;1.742,.434,1.7989;3.5597,3.1642,-.1128;4.9697,2.183,-.4934;3.4482,1.9187,-1.3457;3.8654,.8103,2.8197;5.2243,1.5345,1.967;3.8188,2.5159,2.3796;4.1378,-.2858,-1.6381;-1.128,1.7898,-1.1307;1.8016,-2.3461,.4316;2.3562,-3.7838,-.4258;1.0076,-2.8648,-1.053;3.5552,-3.4765,-2.7594;3.8407,-1.8319,-3.3341;2.2129,-2.5091,-3.3382;-.903,-1.1558,-1.0778;-1.4953,-.1625,-2.3937;-2.3009,3.1585,.9234;-3.476,2.2596,1.8957;-1.7486,2.0391,2.1528;-5.4378,-.4975,.1091;-5.2615,1.077,.8343;-5.7588,-.6607,2.5705;-3.8174,-1.396,3.7797;-2.7072,-.8612,2.4114; -965.40255817 1845.49830399 -2810.90086217 -4977.28403312 2166.38317095 -1926.45210292 961.04954474 2.00452944 81.999933267798 81.999933267798 163.999866535597 -95.140760833517 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.6880 -522.8899 -522.8220 -283.2134 -281.9346 -281.6845 -280.6019 -280.4688 -280.1858 -280.1798 -280.0063 -279.9660 -279.9189 -279.8948 -279.8361 -279.7872 -279.5762 -279.4292 -279.4121 -279.3332 -279.3160 -279.3096 -33.6048 -31.5025 -31.0352 -27.5453 -27.0091 -25.2842 -25.1543 -23.9791 -23.5784 -23.1828 -22.4677 -22.1300 -21.9810 -21.6713 -21.4980 -20.2452 -18.7490 -18.3960 -18.2205 -18.0330 -17.3646 -16.8678 -16.5138 -16.2124 -15.8838 -15.7538 -15.6504 -15.4672 -15.2142 -15.0759 -14.8872 -14.5802 -14.5069 -14.4596 -14.2232 -14.0837 -13.9690 -13.7136 -13.5407 -13.3681 -13.2824 -13.2300 -13.1147 -12.9901 -12.9338 -12.6899 -12.5025 -12.3841 -12.3043 -12.2280 -11.8239 -11.5852 -11.1663 -10.7385 -10.3456 -10.2438 -9.7327 -9.5455 -9.2972 -8.6859 0.7326 1.8889 2.3637 2.6268 2.9253 3.1748 3.1884 3.3865 3.6316 3.9260 3.9893 4.1656 4.3853 4.4554 4.5964 4.7301 4.7996 4.8886 4.9586 5.0603 5.1897 5.2500 5.3926 5.5439 5.6206 5.6975 5.9617 6.0027 6.0430 6.2085 6.2937 6.3756 6.4177 6.5652 6.6082 6.7000 6.7804 6.8812 6.9700 7.0371 7.3385 7.4497 7.4682 7.5991 7.7507 7.7701 7.9273 8.0317 8.0646 8.1453 8.5581 8.6991 8.9263 8.9780 9.1155 9.2778 9.5887 9.7582 9.8061 9.8454 10.0973 10.2128 10.2932 10.5108 10.5697 10.7107 10.9068 10.9548 11.0449 11.1915 11.4402 11.5999 11.6595 11.7473 11.8240 11.9351 12.1933 12.2284 12.3124 12.3819 12.4524 12.5509 12.7578 12.8458 12.9388 12.9757 13.0791 13.0977 13.2040 13.3532 13.4058 13.4600 13.5752 13.6625 13.7354 13.9112 13.9433 13.9958 14.0929 14.1792 14.3092 14.3540 14.4150 14.5715 14.5834 14.6840 14.8108 14.8943 15.0454 15.1380 15.2143 15.3278 15.3603 15.3920 15.4775 15.5862 15.6354 15.7602 15.8963 15.9852 16.0700 16.1252 16.3506 16.3788 16.5360 16.6242 16.7328 16.7677 16.9343 17.0620 17.1745 17.3822 17.4483 17.4696 17.8117 17.8653 17.9613 18.4201 18.5272 18.5458 18.7763 19.0701 19.1279 19.3920 19.4608 19.5464 19.7802 19.8347 20.1287 20.1885 20.3672 20.5744 20.7609 20.8284 21.0323 21.2507 21.4131 21.5425 21.7635 22.0921 22.2509 22.3378 22.4618 22.6829 22.8364 23.0709 23.1447 23.3421 23.6751 23.7315 24.2112 24.3091 24.3424 24.6014 24.8397 24.9870 25.1988 25.2210 25.4426 25.6545 25.8410 26.0125 26.3626 26.4924 26.5113 26.7841 26.9604 27.1178 27.3283 27.3650 27.4242 27.6763 27.8182 28.0845 28.1094 28.2559 28.3209 28.4056 28.5063 28.5429 28.7842 28.8975 29.0868 29.2669 29.3219 29.4828 29.5480 29.6491 29.7534 29.8369 30.0046 30.1510 30.2985 30.3680 30.5063 30.5966 30.8167 30.9432 31.0196 31.2104 31.2774 31.4453 31.5396 31.7421 31.7859 31.9830 32.0385 32.1252 32.2566 32.3746 32.4328 32.6417 32.7970 32.8270 33.0757 33.1239 33.2798 33.4449 33.6808 33.7490 34.0367 34.1221 34.3050 34.4775 34.6253 34.7814 35.1172 35.1627 35.2845 35.5121 35.5314 35.7402 35.8941 36.1107 36.2151 36.3817 36.4682 36.6106 36.8958 36.9675 37.0107 37.0783 37.1733 37.5383 37.6468 37.7402 37.9856 38.1391 38.3881 38.5373 38.7079 38.8267 38.9492 38.9922 39.1876 39.5052 39.5805 39.8126 39.9239 39.9709 40.1281 40.2092 40.3364 40.6439 40.7510 40.9613 41.0631 41.2275 41.2692 41.3307 41.4971 41.6228 41.7596 41.8660 41.9257 42.0976 42.2974 42.3554 42.5104 42.6343 42.7671 42.8537 42.8677 43.0002 43.1363 43.1914 43.2909 43.5158 43.6577 43.6857 43.8256 43.9422 44.0003 44.3230 44.4897 44.5909 44.8011 44.8800 44.9275 45.0482 45.1362 45.2304 45.5033 45.5957 45.7443 45.9171 46.0806 46.2950 46.3166 46.5234 46.7837 46.8404 47.1815 47.2354 47.4111 47.5710 47.7866 47.9562 48.2668 48.4662 48.6982 48.9474 49.3010 49.5980 49.6991 49.8606 50.0264 50.3200 50.5343 50.6932 50.9159 51.2300 51.4875 51.7621 52.1016 52.1664 52.5296 52.8447 53.0755 53.3391 53.6355 53.8725 54.1924 54.2728 54.3690 54.7454 55.2005 55.7325 55.8614 56.3790 56.7288 56.9001 57.2443 57.5116 57.7057 57.8628 58.1117 58.1630 58.4175 58.5480 58.8628 59.3738 59.5025 59.7629 60.1976 60.4920 60.7803 61.0637 61.2878 61.4764 61.6534 61.8857 62.1091 62.2202 62.4826 62.7251 63.0247 63.2227 63.5840 64.3474 64.4541 64.6010 64.9212 65.1983 65.3428 65.6588 66.2880 66.4926 66.6917 67.2299 67.4472 67.7456 67.9219 68.6760 68.9531 69.0903 69.5415 70.0318 70.1537 70.3903 70.7120 70.8972 71.0017 71.3659 71.5135 71.6134 71.7355 71.9192 72.1762 72.4549 72.6259 72.7258 72.8176 73.3482 73.3892 73.5453 73.7496 74.0088 74.0860 74.3017 74.5677 74.9068 74.9697 75.0956 75.3299 75.5596 75.6857 75.9243 76.1231 76.5188 76.6033 76.7504 76.8616 77.0246 77.3790 77.5935 77.7340 77.7542 78.0317 78.0918 78.1162 78.3614 78.5833 78.6881 78.8231 79.0022 79.1109 79.2922 79.4586 79.5312 79.8300 79.8692 79.9115 80.1205 80.3914 80.4429 80.6804 80.8926 80.9178 81.0326 81.1118 81.2397 81.3281 81.5565 81.6473 81.8376 82.0178 82.0655 82.3028 82.4844 82.6736 82.8566 82.8945 83.0653 83.1048 83.3525 83.3937 83.4862 83.6514 83.8928 84.0602 84.1716 84.2526 84.3573 84.4515 84.5335 84.7300 84.9506 85.0486 85.2307 85.3477 85.5773 85.7614 85.8356 86.0607 86.1204 86.1686 86.4728 86.5238 86.6450 86.8085 86.9218 87.0899 87.2036 87.4061 87.6057 87.6654 87.9053 87.9249 88.2652 88.2804 88.5086 88.6111 88.8223 88.9072 89.0650 89.2017 89.3068 89.5584 89.6129 89.8066 89.8926 90.1902 90.3700 90.4707 90.7637 90.8334 91.0952 91.1868 91.2790 91.4012 91.5326 91.8227 91.8953 92.0826 92.1428 92.2716 92.4202 92.5721 92.6710 92.7116 93.0160 93.2096 93.3863 93.5884 93.6597 93.7928 93.8987 94.1693 94.2167 94.2882 94.3691 94.5979 94.7097 94.9371 95.1285 95.1552 95.3500 95.5282 95.6621 95.7471 95.8314 96.0230 96.1541 96.3144 96.4834 96.7007 96.7455 96.8734 97.0288 97.1930 97.3952 97.5342 97.6514 97.7437 97.8855 98.0972 98.1617 98.3421 98.5844 98.8390 98.8969 99.0744 99.1409 99.2913 99.4697 99.6553 99.7444 99.9289 100.0423 100.1276 100.3109 100.5087 100.5770 100.6386 100.6977 101.1766 101.2379 101.2819 101.6089 101.7564 101.7990 101.9657 102.2324 102.2955 102.5124 102.6953 102.8721 103.1341 103.2787 103.3467 103.4391 103.6379 103.8904 104.1020 104.1969 104.3802 104.5210 104.6215 104.8734 104.9876 105.3510 105.5056 105.6811 105.9103 106.0448 106.1944 106.4180 106.6097 106.7151 106.8896 107.1174 107.2819 107.5674 107.8112 107.9353 108.2284 108.3213 108.4965 108.7910 108.8055 109.0314 109.0866 109.1217 109.3044 109.4561 109.6086 109.7567 109.9226 110.0332 110.2700 110.3895 110.4672 110.4945 110.7423 110.9200 110.9420 111.0510 111.3249 111.4633 111.6312 111.8060 111.8993 112.0039 112.2110 112.3133 112.4815 112.7002 112.7533 112.9342 113.0669 113.2395 113.3335 113.6240 113.7558 113.8034 114.0146 114.0827 114.2967 114.4357 114.7154 114.8497 115.0812 115.2374 115.3147 115.5640 115.5727 115.6442 115.7466 115.8986 116.0535 116.2243 116.3160 116.3945 116.5473 116.6466 116.7875 117.0042 117.0979 117.2481 117.4047 117.4754 117.6016 117.8627 117.9191 118.2796 118.3284 118.6454 118.7493 118.8401 118.9419 119.1449 119.1724 119.5743 119.7702 119.8620 119.9587 120.2791 120.3697 120.6546 120.8562 120.9430 121.2049 121.4423 121.7979 121.9777 122.1697 122.2525 122.4996 122.7529 122.8476 123.3679 123.6454 123.7452 123.8406 123.9125 124.2936 124.7545 124.7938 124.8838 125.3037 125.4435 125.6011 125.7977 126.1038 126.6415 126.7238 127.1397 127.2955 127.4531 127.7188 127.7473 128.1204 128.6657 128.8568 129.0254 129.1913 129.6596 129.7881 129.9340 130.0659 130.3167 130.4100 130.4936 130.6755 130.8583 130.9374 131.0584 131.3759 131.6691 131.7385 132.2171 132.2782 132.4569 132.6094 133.0307 133.5010 133.5862 133.9440 134.0456 134.1104 134.3490 134.6859 134.7552 135.3994 135.4877 135.9672 136.4694 136.6018 136.9213 137.1629 137.2359 137.6193 137.8450 138.0730 138.6104 138.7429 139.0464 139.2090 139.6619 139.8900 140.3200 140.4775 140.8284 141.0105 141.3270 141.4942 141.7722 141.9350 142.0765 142.2309 142.3116 142.7782 142.8879 143.1275 143.6100 143.7394 144.0029 144.0713 144.6320 144.7085 144.8570 145.0448 145.1837 145.2291 145.5506 145.7185 145.9424 146.0883 146.1516 146.3230 146.6822 146.7128 147.0112 147.1446 147.3292 147.9069 147.9701 148.1916 148.3558 148.5741 148.8901 149.0526 149.1227 149.2524 149.5810 149.7673 149.8814 150.0585 150.2564 150.3933 150.4312 150.6993 150.8330 151.0838 151.1383 151.1832 151.2792 151.8559 152.0378 152.4403 152.7703 153.0168 153.1713 153.5685 153.9227 154.0701 154.4052 154.6177 155.1842 155.3952 155.6767 156.4514 156.8935 157.1614 157.3586 157.4390 157.5788 157.6519 157.9635 158.1017 158.5152 158.7930 159.0758 159.1803 159.4019 159.6398 159.8253 159.9961 160.2522 160.6045 161.1300 161.5240 161.7361 162.8601 166.1922 166.9160 168.7033 171.8131 172.5658 173.3537 174.8810 176.4321 177.1990 179.0708 179.2721 179.4409 182.4506 183.0718 186.4944 187.2561 187.5530 189.0637 189.9332 193.4646 193.7134 195.6702 196.9083 196.9940 199.8568 206.2060 208.4117 613.5203 622.3231 625.3977 626.6208 632.3012 634.0239 638.0272 639.1836 641.0404 641.0534 642.6047 643.2406 645.0154 645.7061 646.0274 647.6498 649.1920 650.6840 651.2794 1199.3298 1202.9941 1214.6442 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.286838 -0.372346 -0.325559 0.133704 -0.062367 -0.082781 -0.281645 -0.241833 -0.167540 0.299707 0.001039 0.243852 -0.275844 -0.207096 -0.145807 -0.087414 -0.065336 0.250554 -0.242627 -0.082337 -0.159216 -0.201624 0.096170 0.083361 0.084367 0.089675 0.106999 0.070792 0.089671 0.089759 0.083315 0.090599 0.086813 0.104526 0.086443 0.083256 0.077799 0.088627 0.074341 0.099221 0.102941 0.092420 0.107417 0.096905 0.086276 0.102574 0.101226 0.083863 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 8.2868 8.3723 8.3256 5.8663 6.0624 6.0828 6.2816 6.2418 6.1675 5.7003 5.9990 5.7561 6.2758 6.2071 6.1458 6.0874 6.0653 5.7494 6.2426 6.0823 6.1592 6.2016 0.9038 0.9166 0.9156 0.9103 0.8930 0.9292 0.9103 0.9102 0.9167 0.9094 0.9132 0.8955 0.9136 0.9167 0.9222 0.9114 0.9257 0.9008 0.8971 0.9076 0.8926 0.9031 0.9137 0.8974 0.8988 0.9161 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2868 -0.3723 -0.3256 0.1337 -0.0624 -0.0828 -0.2816 -0.2418 -0.1675 0.2997 0.0010 0.2439 -0.2758 -0.2071 -0.1458 -0.0874 -0.0653 0.2506 -0.2426 -0.0823 -0.1592 -0.2016 0.0962 0.0834 0.0844 0.0897 0.1070 0.0708 0.0897 0.0898 0.0833 0.0906 0.0868 0.1045 0.0864 0.0833 0.0778 0.0886 0.0743 0.0992 0.1029 0.0924 0.1074 0.0969 0.0863 0.1026 0.1012 0.0839 2.1063 2.1124 2.1813 3.7392 3.8961 3.8231 3.9107 3.9028 3.8927 4.1765 3.7328 3.7729 3.9459 3.9418 3.8726 3.6967 3.4438 4.0914 3.9558 3.8493 3.8870 3.9290 1.0043 1.0291 1.0048 0.9979 1.0187 1.0072 1.0046 1.0051 1.0117 1.0204 1.0066 1.0022 0.9999 0.9983 1.0112 0.9996 1.0401 1.0271 1.0023 1.0061 1.0046 1.0248 0.9983 1.0092 1.0111 1.0257 2.1063 2.1124 2.1813 3.7392 3.8961 3.8231 3.9107 3.9028 3.8927 4.1765 3.7328 3.7729 3.9459 3.9418 3.8726 3.6967 3.4438 4.0914 3.9558 3.8493 3.8870 3.9290 1.0043 1.0291 1.0048 0.9979 1.0187 1.0072 1.0046 1.0051 1.0117 1.0204 1.0066 1.0022 0.9999 0.9983 1.0112 0.9996 1.0401 1.0271 1.0023 1.0061 1.0046 1.0248 0.9983 1.0092 1.0111 1.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1258 0.8658 1.9281 2.1424 0.9529 0.8981 0.9337 0.9392 0.8843 0.9835 1.0192 0.9924 1.0301 0.9870 0.9930 0.9974 0.9826 0.9937 0.9963 1.8531 0.9934 0.9442 0.9658 0.9359 0.9410 0.9807 1.0052 0.9845 0.9923 0.9838 0.9979 0.9840 0.9827 0.9815 0.9766 1.6723 0.9761 0.9706 0.9105 0.9785 0.9998 0.9769 0.9616 0.9810 1.0090 1.9060 0.9886 0.9954 0.9968 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 32 12 33 12 34 13 35 13 36 13 37 14 17 14 38 14 39 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 43 19 44 20 21 20 45 21 46 21 47 -0.024227892 -965.426786066051 14.30662 -13.72798 0.57864 -0.17616 1.06330 0.88714 5.95509 -4.84602 1.10908 1.53359 3.89808