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 S F F F F F F O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 436.22561919999987 AuxInfo=1/0/N:29,23,22,20,19,18,17,26,25,24,27,21,28,2,3,4,5,6,7,14,16,13,15,12,10,8,9,11,1/E:(14,15,16)(17,18,19)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,21.2,23.2,25.1,26.1,27.1/rA:38SFFFFFFO1O1O1ONNN2N2N2C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s1;s1;;;s1;;;;;s1;s17;s17;s18;s2s3s4s18;s19;s20s22;s10s12s13;s13s14s15;s14s16;s11s15s16;s5s6s7s26;s11;s19;s20;s12;s22;s23;s13;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1522 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 224 Dim 1036 ENuc 3249.0379456596 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 6.009e-06 Time for diagonalization 0.373 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.186 sec Total time needed 0.564 sec 16 9 9 9 9 9 9 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 436.22561919999987 AuxInfo=1/0/N:29,23,22,20,19,18,17,26,25,24,27,21,28,2,3,4,5,6,7,14,16,13,15,12,10,8,9,11,1/E:(14,15,16)(17,18,19)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,21.2,23.2,25.1,26.1,27.1/rA:38SFFFFFFO1O1O1ONNN2N2N2C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s1;s1;;;s1;;;;;s1;s17;s17;s18;s2s3s4s18;s19;s20s22;s10s12s13;s13s14s15;s14s16;s11s15s16;s5s6s7s26;s11;s19;s20;s12;s22;s23;s13;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 4 436.22561919999987 AuxInfo=1/0/N:29,23,22,20,19,18,17,26,25,24,27,21,28,2,3,4,5,6,7,14,16,13,15,12,10,8,9,11,1/E:(14,15,16)(17,18,19)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,21.2,23.2,25.1,26.1,27.1/rA:38SFFFFFFO1O1O1ONNN2N2N2C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s1;s1;;;s1;;;;;s1;s17;s17;s18;s2s3s4s18;s19;s20s22;s10s12s13;s13s14s15;s14s16;s11s15s16;s5s6s7s26;s11;s19;s20;s12;s22;s23;s13;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -2072.98823901 3249.03794566 -5322.02618467 -9318.42711924 3996.40093457 -4139.22697252 2066.23873351 2.00326657 111.999995030512 111.999995030512 223.999990061024 -163.693446237735 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.7367 -675.8214 -675.7425 -675.6519 -675.6311 -675.6278 -675.6122 -525.6510 -523.7554 -523.7243 -523.4099 -394.6970 -394.1891 -393.7685 -393.5373 -393.4272 -287.0943 -286.9027 -284.5243 -284.5137 -284.3047 -283.2674 -281.7777 -281.6973 -281.5771 -280.9083 -280.8661 -280.8445 -280.7553 -224.3661 -168.7332 -168.6517 -168.6164 -39.6549 -39.5536 -37.1193 -37.0213 -37.0039 -36.9857 -34.5225 -34.3411 -33.2324 -32.4340 -31.1835 -30.4400 -29.2248 -28.9792 -28.2954 -28.0682 -25.4616 -25.1124 -24.6489 -23.8181 -23.1406 -22.8585 -22.3481 -21.5510 -21.2176 -20.8318 -20.2822 -20.0132 -19.8708 -19.6386 -19.5448 -19.4699 -19.2946 -19.1227 -18.4142 -18.1916 -17.8233 -17.6142 -17.3810 -16.9838 -16.6983 -16.6111 -16.3706 -16.2223 -16.0663 -15.9855 -15.9736 -15.6975 -15.6474 -15.5823 -15.4982 -15.3719 -15.1805 -14.9592 -14.8556 -14.8277 -14.6586 -14.4523 -14.3894 -14.3098 -14.1089 -13.9175 -13.7585 -13.5699 -13.2748 -13.0729 -13.0271 -12.8862 -12.3062 -11.8922 -11.7737 -11.5562 -11.3541 -11.2240 -11.1819 -11.0095 -10.5932 -10.4869 -10.3393 -0.2363 -0.0290 0.4852 0.6750 2.5743 2.7639 3.0741 3.3328 3.6759 3.8187 3.9125 4.1168 4.3218 4.3891 4.5807 4.7392 4.8237 4.9448 5.0164 5.2372 5.3995 5.5342 5.6299 5.7982 5.8639 5.9889 6.2161 6.4011 6.6008 6.6801 6.8885 6.9602 7.1834 7.2274 7.2749 7.4432 7.5377 7.7057 7.7696 8.0718 8.1271 8.2419 8.4211 8.5173 8.6405 8.7229 8.8761 8.9615 9.0520 9.1656 9.2201 9.3497 9.3858 9.5925 9.6060 9.6722 9.8667 9.9814 10.0849 10.1646 10.2897 10.3671 10.6882 10.7403 10.8856 10.9346 11.1429 11.3000 11.5170 11.6445 11.8267 11.8774 11.9215 12.1025 12.1562 12.3707 12.5581 12.6673 12.7229 12.8150 12.9830 13.0622 13.2143 13.3308 13.3862 13.4608 13.5080 13.6799 13.8010 14.0119 14.0510 14.2666 14.4246 14.4918 14.5681 14.8986 15.0106 15.0797 15.1362 15.2825 15.3675 15.4136 15.5532 15.6120 15.8660 15.9948 16.1672 16.2569 16.3405 16.5644 16.7810 16.9271 17.1416 17.3241 17.3646 17.4803 17.6255 17.7708 18.0642 18.1297 18.2557 18.4037 18.5831 18.6617 18.8849 19.0058 19.1670 19.2218 19.3734 19.5181 19.5707 19.9904 20.0185 20.0928 20.1776 20.3843 20.5260 20.6471 20.7809 20.8479 21.0396 21.3272 21.4354 21.4946 21.7133 21.7888 21.9654 22.0288 22.1680 22.2955 22.4757 22.5467 22.7078 22.7648 23.0764 23.1553 23.3064 23.3676 23.4781 23.7518 23.8552 23.9607 24.1885 24.2121 24.2630 24.3161 24.4786 24.5355 24.9667 25.0649 25.2237 25.3580 25.5375 25.6628 25.6913 25.9214 25.9952 26.2628 26.2746 26.3673 26.6885 26.7215 26.8490 26.8909 27.1428 27.3334 27.4266 27.7981 27.9360 28.0509 28.2718 28.4651 28.5338 28.6829 28.8224 28.9986 29.0484 29.1096 29.4064 29.5881 29.7323 29.8403 29.9816 30.4135 30.4735 30.8101 31.0091 31.1287 31.2130 31.4500 31.6085 31.7819 31.8521 32.1785 32.4390 32.4902 32.7007 32.8690 32.9746 33.4884 33.6593 33.8317 33.9467 34.3056 34.4720 34.5594 34.7406 35.0287 35.1988 35.4491 35.8236 35.9977 36.1420 36.2246 36.4001 37.0291 37.0615 37.3305 37.6212 37.7252 37.7882 38.1773 38.2234 38.2944 38.5515 38.7416 38.9412 39.0580 39.3719 39.5298 39.6643 39.7319 39.8484 39.9907 40.1675 40.3090 40.5405 40.7988 40.8758 41.2605 41.3661 41.4890 41.7394 41.8478 42.0610 42.1602 42.3016 42.6005 42.6303 42.8142 42.9298 43.0726 43.2682 43.4155 43.6589 43.7352 44.0977 44.3438 44.4893 44.6002 44.9417 45.0455 45.2400 45.3833 45.5108 45.6323 46.1105 46.2237 46.3514 46.6921 46.8470 46.8682 47.1073 47.1658 47.3831 47.6401 47.9018 48.0524 48.3763 48.4111 48.8324 48.9072 49.2087 49.2763 49.4599 49.8326 49.9292 50.3092 50.7537 51.0047 51.1883 51.5002 51.6116 51.8493 52.0702 52.4147 52.5364 53.0214 53.2835 53.3859 53.6355 53.9057 54.1711 54.4110 54.7374 54.9104 55.1286 55.2144 55.3253 55.3938 55.5643 55.6200 55.8722 56.2372 56.3990 56.5698 56.8769 57.0765 57.1040 57.3716 57.7031 58.1522 58.3355 58.5527 58.7053 58.9038 59.1149 59.2930 59.6042 59.7903 59.8466 60.0603 60.1794 60.3470 60.4598 60.6840 60.8037 60.9606 61.5060 61.7258 61.7979 61.9185 62.3286 62.4049 62.9756 63.3594 63.5462 63.8805 64.1414 64.2607 64.6011 64.7639 65.2377 65.3180 65.7633 65.7709 65.9108 66.0515 66.2709 66.3576 66.5660 66.5836 66.8338 67.0197 67.2369 67.2744 67.4972 67.6526 67.8599 67.9902 68.4467 68.6263 68.7994 69.0460 69.4157 69.7437 69.9972 70.2590 70.3528 70.5533 70.8509 71.2378 71.5693 71.7484 71.8612 72.1251 72.3815 72.6677 73.0558 73.4704 73.7780 73.9859 74.2769 74.6851 74.9983 75.2373 75.6876 75.7827 76.0087 76.1203 76.5591 76.8233 77.0646 77.2554 77.3865 77.7725 77.8305 77.9385 78.0603 78.2257 78.3723 78.5499 78.8109 78.9429 79.1356 79.3945 79.4691 79.7345 79.9733 80.1253 80.3179 80.5469 80.7545 80.8485 80.9226 81.0436 81.2546 81.3728 81.6988 81.8246 81.9511 82.1078 82.3163 82.6152 82.7276 82.9784 83.0951 83.2325 83.3156 83.5516 83.5626 83.7890 84.0249 84.1887 84.3370 84.3657 84.5858 84.6228 84.9261 84.9683 85.3257 85.3746 85.4157 85.4656 85.6381 85.8399 85.9532 86.0396 86.3879 86.5592 86.8345 87.0116 87.0809 87.2541 87.3970 87.5347 87.8069 87.9167 88.0460 88.1514 88.3311 88.4760 88.6896 88.7691 88.8828 89.0644 89.1794 89.3527 89.4879 89.6283 89.7029 89.8534 90.2244 90.5452 90.6154 90.7502 90.8792 91.0278 91.2788 91.3513 91.4854 91.5523 91.7491 91.8151 91.8756 92.2073 92.4067 92.5945 92.6213 92.9047 92.9857 93.3344 93.3679 93.4332 93.8611 94.1519 94.1680 94.3821 94.4667 94.9284 95.1682 95.2417 95.4005 95.6955 95.8005 95.9732 96.2147 96.3349 96.6433 96.8023 96.8871 96.9413 97.2273 97.2972 97.3903 97.4605 98.0019 98.3698 98.4303 98.9057 99.0712 99.4824 99.5883 99.6336 99.7627 100.0326 100.3086 100.4476 100.7215 100.8418 101.1405 101.4096 101.9567 102.2077 102.7047 102.8592 102.9274 103.1166 103.3172 103.6469 104.1014 104.1860 104.3429 104.5910 104.8072 104.9974 105.1010 105.1937 105.4482 105.6213 105.7709 105.9647 106.2306 106.4046 106.7033 106.9433 107.1304 107.2044 107.5379 107.6850 107.8439 107.9720 108.3393 108.4110 108.4709 108.6160 108.7945 108.9675 109.1501 109.3816 109.5539 109.6987 109.8492 110.3907 110.4421 110.5750 110.7252 110.9244 111.1034 111.2088 111.3627 111.7467 111.7927 112.1386 112.4460 112.5574 112.8567 113.1911 113.2521 113.8583 114.0991 114.3117 114.4729 114.7640 114.8262 114.9796 115.0820 115.5013 115.7129 116.0468 116.4441 116.5545 116.8427 117.2448 117.4800 117.5756 118.0731 118.4918 118.8431 119.1798 119.2693 119.5120 119.6554 119.8950 119.9955 120.1560 120.5271 120.7446 121.0332 121.6099 122.4172 122.6609 122.8257 123.0462 123.8979 124.0197 124.3783 125.0288 125.2586 125.5991 125.7999 126.0961 126.5019 127.2761 127.4672 128.1980 128.3282 128.5081 128.8163 128.9838 129.1590 129.2640 129.3871 130.5510 130.8635 131.2565 131.4342 131.8859 131.9375 132.4157 132.6823 133.1163 133.3581 133.9197 135.1216 135.2731 135.7580 135.9445 136.3175 136.5102 136.6116 137.4091 137.5634 137.6632 137.8853 138.2036 138.8377 138.9487 139.2039 139.4168 139.7899 140.4954 140.6354 140.8397 140.9907 141.0640 141.3485 141.4739 141.8446 141.9633 142.1412 142.1533 142.2746 142.4019 142.6251 142.7107 143.1501 143.2430 143.5452 143.8723 144.0004 144.4886 144.9364 145.1266 145.3529 145.6101 145.8222 146.0261 146.1731 146.2767 146.4667 146.8734 146.9629 147.1880 147.2793 147.6632 148.0568 148.6737 148.7505 149.1740 149.2601 149.6376 149.9438 150.1423 150.3531 150.7677 151.5534 151.5844 151.9929 152.3269 152.5804 152.9799 153.1579 153.2939 153.3704 153.8449 154.0847 154.2747 154.4057 154.6645 154.9681 155.5122 155.6223 155.7599 156.5435 157.1006 157.6441 158.7343 159.0595 159.9580 160.1539 161.6766 162.6411 163.4061 163.4654 164.7135 165.1938 165.9227 166.3383 166.7938 166.9656 167.7516 168.0848 170.7542 171.0612 172.4322 174.4694 174.6279 175.7415 176.4520 176.8256 177.2534 178.7511 179.2944 179.9755 180.1911 181.3423 182.6371 184.1611 185.0224 185.8168 186.4270 186.7748 187.2225 187.2446 187.6377 187.7439 187.9499 188.3946 188.4416 188.4859 188.5088 188.5622 188.5910 188.7136 188.7961 188.8630 188.9913 189.0207 189.0779 189.1122 189.1812 189.3719 189.5649 189.9047 190.4727 191.1594 191.3662 191.6624 191.9729 192.3907 192.5776 192.8061 192.8657 193.0329 194.5415 194.6278 194.7631 195.1192 195.1664 196.3267 196.6045 196.7717 197.3624 200.4680 200.9377 202.5747 202.8953 203.2910 203.6447 204.0721 204.1665 204.8859 205.4385 206.7539 207.9428 209.3808 209.8404 209.9636 209.9838 213.5961 216.4117 227.6573 227.8624 228.3132 228.6258 228.7260 229.3030 232.7062 232.7330 232.8330 233.4213 235.0985 235.5469 238.9044 239.3572 241.0147 241.2819 241.4677 241.8503 243.8466 244.3888 245.5170 245.9820 246.7237 247.0159 247.2605 249.4001 250.0175 250.6707 251.0382 251.4763 260.8777 263.4049 277.0579 612.7390 618.4328 625.9335 626.5980 631.9145 633.1119 635.3075 636.1708 637.0201 640.1858 643.8796 644.6436 647.0583 655.8912 883.9760 886.2566 893.0136 895.1523 905.9165 1193.1234 1199.2410 1200.6575 1207.0222 1558.2976 1558.4457 1558.9526 1560.3726 1560.7578 1566.2116 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 S F F F F F F O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 0.862013 -0.170379 -0.146850 -0.184474 -0.160434 -0.145738 -0.151033 -0.428020 -0.451459 -0.361060 -0.221717 -0.223232 -0.164055 -0.347395 -0.425931 -0.280822 -0.160609 -0.075825 0.031517 -0.114326 0.542993 -0.135345 -0.096102 0.350181 0.404679 0.159885 0.431912 0.498369 -0.130632 0.140586 0.134867 0.204525 0.138593 0.138688 0.180687 0.113500 0.110142 0.132302 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 S F F F F F F O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 15.1380 9.1704 9.1468 9.1845 9.1604 9.1457 9.1510 8.4280 8.4515 8.3611 8.2217 7.2232 7.1641 7.3474 7.4259 7.2808 6.1606 6.0758 5.9685 6.1143 5.4570 6.1353 6.0961 5.6498 5.5953 5.8401 5.5681 5.5016 6.1306 0.8594 0.8651 0.7955 0.8614 0.8613 0.8193 0.8865 0.8899 0.8677 16.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8620 -0.1704 -0.1468 -0.1845 -0.1604 -0.1457 -0.1510 -0.4280 -0.4515 -0.3611 -0.2217 -0.2232 -0.1641 -0.3474 -0.4259 -0.2808 -0.1606 -0.0758 0.0315 -0.1143 0.5430 -0.1353 -0.0961 0.3502 0.4047 0.1599 0.4319 0.4984 -0.1306 0.1406 0.1349 0.2045 0.1386 0.1387 0.1807 0.1135 0.1101 0.1323 5.8358 1.1315 1.1555 1.1161 1.1463 1.1710 1.1623 2.0828 2.0431 2.1600 2.1960 3.1012 3.2016 3.0193 2.9747 3.0114 3.9380 3.8224 3.8631 3.9872 4.4206 3.9818 3.9406 4.4016 4.1821 4.1352 4.2321 4.5083 3.8669 1.0266 1.0158 1.0541 0.9982 0.9980 1.0276 0.9957 1.0006 0.9978 5.8358 1.1315 1.1555 1.1161 1.1463 1.1710 1.1623 2.0828 2.0431 2.1600 2.1960 3.1012 3.2016 3.0193 2.9747 3.0114 3.9380 3.8224 3.8631 3.9872 4.4206 3.9818 3.9406 4.4016 4.1821 4.1352 4.2321 4.5083 3.8669 1.0266 1.0158 1.0541 0.9982 0.9980 1.0276 0.9957 1.0006 0.9978 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.9239 1.8829 0.9590 0.9220 1.1341 1.1531 1.0996 1.1245 1.1750 1.1641 2.0442 1.2958 0.8838 1.1603 0.8936 1.0602 1.1890 0.9428 1.4162 1.4811 1.3991 1.3606 1.4941 1.4251 1.3101 1.4233 1.4508 0.9792 1.3972 0.9464 1.4112 0.9512 1.4512 0.9707 0.9701 0.9773 0.9772 0.9775 0.9843 0 7 0 8 0 11 0 16 1 20 2 20 3 20 4 27 5 27 6 27 9 23 10 26 10 28 11 23 11 31 12 23 12 24 12 34 13 24 13 25 14 24 14 26 15 25 15 26 16 17 16 18 17 19 17 20 18 21 18 29 19 22 19 30 21 22 21 32 22 33 25 27 28 35 28 36 28 37 -0.020678704 -2073.008917713755 24.57508 -23.18665 1.38843 -0.86640 0.32498 -0.54143 -6.50641 7.34473 0.83832 1.70988 4.34616