Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S S O O O O O O O N N N N 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 1 1 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 376.28099999999984 AuxInfo=1/0/N:19,23,25,24,17,15,16,14,22,18,21,20,13,10,12,11,9,7,8,3,4,6,5,2,1/E:(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:39nSSO1O1OOO1O1O1NNNN2C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s1;;;s11;s1;s2s14;s14;s2s16;s7s10s11;s15;s8s11s12;s5s12s13;s6s9s16;s12;s5;s6;s10;s17;s19;s19;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:1.3711,.0549,1.7854;3.7307,-1.6352,-1.3059;1.7761,1.3836,2.1734;1.4418,-1.0451,2.7125;-5.2444,-1.2821,-.9193;2.918,2.7239,-1.4623;-.5162,-1.9174,.5915;-2.439,1.826,.9051;.9534,2.2662,-.5022;-.2247,.2318,1.2909;-2.2383,-.4506,.3794;-4.1181,.5264,-.0362;-3.0521,-1.4124,-.1698;2.2433,-.3891,.3193;2.7905,-1.6296,.1308;2.5934,.5566,-.6999;3.4086,.004,-1.6373;-.9319,-.8063,.7523;2.7147,-2.8858,.9318;-2.8659,.7783,.4784;-4.1462,-.7904,-.3959;2.0517,1.9271,-.8456;-5.1739,1.4996,-.1626;-5.2006,-2.6651,-1.2609;2.4875,4.0567,-1.7098;-.5814,1.1855,1.2476;3.8113,.4823,-2.5155;3.2103,-2.7697,1.8936;1.6791,-3.1573,1.12;3.1953,-3.7058,.3998;-4.8007,2.4483,.2128;-6.0447,1.2067,.4208;-5.4663,1.6221,-1.2037;-5.0088,-3.2803,-.3817;-4.4257,-2.8619,-2.0021;-6.1766,-2.9019,-1.6733;3.3227,4.5537,-2.1959;2.2447,4.5743,-.7817;1.6153,4.0834,-2.364; 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 Number of auxiliary basis functions 1383 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 202 Dim 993 ENuc 2749.2772593219 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 2.197e-05 Time for diagonalization 0.232 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.119 sec Total time needed 0.353 sec 16 16 8 8 8 8 8 8 8 7 7 7 7 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 1 376.28099999999984 AuxInfo=1/0/N:19,23,25,24,17,15,16,14,22,18,21,20,13,10,12,11,9,7,8,3,4,6,5,2,1/E:(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:39nSSO1O1OOO1O1O1NNNN2C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s1;;;s11;s1;s2s14;s14;s2s16;s7s10s11;s15;s8s11s12;s5s12s13;s6s9s16;s12;s5;s6;s10;s17;s19;s19;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:1.3711,.0549,1.7854;3.7307,-1.6352,-1.3059;1.7761,1.3836,2.1734;1.4418,-1.0451,2.7125;-5.2444,-1.2821,-.9193;2.918,2.7239,-1.4623;-.5162,-1.9174,.5915;-2.439,1.826,.9051;.9534,2.2662,-.5022;-.2247,.2318,1.2909;-2.2383,-.4506,.3794;-4.1181,.5264,-.0362;-3.0521,-1.4124,-.1698;2.2433,-.3891,.3193;2.7905,-1.6296,.1308;2.5934,.5566,-.6999;3.4086,.004,-1.6373;-.9319,-.8063,.7523;2.7147,-2.8858,.9318;-2.8659,.7783,.4784;-4.1462,-.7904,-.3959;2.0517,1.9271,-.8456;-5.1739,1.4996,-.1626;-5.2006,-2.6651,-1.2609;2.4875,4.0567,-1.7098;-.5814,1.1855,1.2476;3.8113,.4823,-2.5155;3.2103,-2.7697,1.8936;1.6791,-3.1573,1.12;3.1953,-3.7058,.3998;-4.8007,2.4483,.2128;-6.0447,1.2067,.4208;-5.4663,1.6221,-1.2037;-5.0088,-3.2803,-.3817;-4.4257,-2.8619,-2.0021;-6.1766,-2.9019,-1.6733;3.3227,4.5537,-2.1959;2.2447,4.5743,-.7817;1.6153,4.0834,-2.364; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 376.28099999999984 AuxInfo=1/0/N:19,23,25,24,17,15,16,14,22,18,21,20,13,10,12,11,9,7,8,3,4,6,5,2,1/E:(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:39nSSO1O1OOO1O1O1NNNN2C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s1;;;s11;s1;s2s14;s14;s2s16;s7s10s11;s15;s8s11s12;s5s12s13;s6s9s16;s12;s5;s6;s10;s17;s19;s19;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:1.3711,.0549,1.7854;3.7307,-1.6352,-1.3059;1.7761,1.3836,2.1734;1.4418,-1.0451,2.7125;-5.2444,-1.2821,-.9193;2.918,2.7239,-1.4623;-.5162,-1.9174,.5915;-2.439,1.826,.9051;.9534,2.2662,-.5022;-.2247,.2318,1.2909;-2.2383,-.4506,.3794;-4.1181,.5264,-.0362;-3.0521,-1.4124,-.1698;2.2433,-.3891,.3193;2.7905,-1.6296,.1308;2.5934,.5566,-.6999;3.4086,.004,-1.6373;-.9319,-.8063,.7523;2.7147,-2.8858,.9318;-2.8659,.7783,.4784;-4.1462,-.7904,-.3959;2.0517,1.9271,-.8456;-5.1739,1.4996,-.1626;-5.2006,-2.6651,-1.2609;2.4875,4.0567,-1.7098;-.5814,1.1855,1.2476;3.8113,.4823,-2.5155;3.2103,-2.7697,1.8936;1.6791,-3.1573,1.12;3.1953,-3.7058,.3998;-4.8007,2.4483,.2128;-6.0447,1.2067,.4208;-5.4663,1.6221,-1.2037;-5.0088,-3.2803,-.3817;-4.4257,-2.8619,-2.0021;-6.1766,-2.9019,-1.6733;3.3227,4.5537,-2.1959;2.2447,4.5743,-.7817;1.6153,4.0834,-2.364; -2007.82697697 2749.27725932 -4757.10423630 -8226.26209442 3469.15785812 -4009.42383831 2001.59686133 2.00311257 101.000033083662 101.000033083662 202.000066167325 -148.474834602232 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.1217 -2421.7413 -525.5174 -524.8682 -523.1495 -523.1156 -523.0931 -523.0803 -522.8740 -394.9903 -394.6556 -393.6113 -393.3786 -283.9099 -283.8895 -283.6245 -283.4605 -281.6511 -281.4511 -281.2876 -281.1896 -280.9766 -280.8180 -280.7023 -279.6733 -223.7132 -220.2306 -168.0917 -168.0083 -167.9749 -164.5377 -164.4196 -164.3939 -34.5409 -33.7942 -33.7002 -33.4123 -32.3464 -31.5642 -31.1862 -30.5154 -29.5972 -28.6365 -28.1444 -26.4123 -24.8904 -24.3563 -24.0038 -23.8665 -23.3734 -22.1396 -21.6560 -20.8028 -20.1824 -19.9481 -19.6846 -18.7928 -18.5412 -18.2949 -17.7865 -17.6114 -17.4426 -16.8192 -16.5218 -16.3232 -16.2969 -16.0177 -15.7510 -15.7401 -15.5460 -15.2540 -15.1418 -14.9607 -14.8140 -14.6700 -14.4586 -14.2904 -14.2586 -13.9598 -13.6488 -13.5851 -13.3152 -13.1578 -12.9767 -12.7852 -12.5777 -12.3762 -12.2123 -12.1673 -11.6220 -11.3623 -11.2068 -11.0330 -10.9395 -10.8096 -10.7262 -10.4482 -10.3271 -9.7415 -9.2706 -8.9882 0.8320 1.1875 1.7288 2.3433 2.8370 3.0848 3.4981 3.5294 3.7334 3.9181 3.9766 4.0953 4.1531 4.2380 4.3156 4.5818 4.7568 4.9291 5.0454 5.1303 5.2047 5.2421 5.3583 5.4405 5.4961 5.6678 5.7389 5.8084 6.1012 6.2031 6.2998 6.4922 6.5468 6.7465 6.8427 7.2777 7.3707 7.5313 7.5859 7.6288 7.7055 7.8307 7.9262 8.1400 8.2335 8.4312 8.5285 8.6194 8.8051 8.9676 9.0804 9.2965 9.3809 9.5426 9.6109 9.7346 9.9304 9.9793 10.1616 10.2224 10.3785 10.5843 10.6689 10.8845 10.9485 10.9802 11.3430 11.3863 11.5471 11.6081 11.6962 11.9727 12.0350 12.2107 12.2635 12.5082 12.6266 12.7273 12.8206 12.9576 13.0743 13.1677 13.2998 13.3290 13.4565 13.6234 13.7657 13.8055 13.8422 14.0396 14.0858 14.2276 14.2484 14.4013 14.4246 14.4959 14.5726 14.6085 14.6744 14.8285 14.9635 15.0431 15.1607 15.1914 15.3347 15.4914 15.5937 15.6980 15.8515 15.9689 16.0809 16.3107 16.3802 16.5627 16.6869 16.8405 17.2030 17.3455 17.3733 17.7243 17.8826 18.0146 18.1580 18.2961 18.3512 18.5538 18.7436 18.7780 18.9252 19.0694 19.1842 19.3773 19.7076 19.7628 19.9581 19.9950 20.1265 20.3184 20.3916 20.5224 20.5956 20.6963 20.9432 21.1253 21.1626 21.3555 21.4538 21.6403 21.8197 21.9618 22.3663 22.5174 22.7875 22.8683 23.0502 23.2879 23.3992 23.5897 23.6462 23.7482 23.7852 23.9413 24.1726 24.3683 24.4614 24.7132 24.7860 24.9670 25.1840 25.1994 25.2788 25.8259 25.9820 26.0766 26.1845 26.2076 26.4141 26.5467 26.7110 26.9811 27.0485 27.1356 27.4659 27.5055 27.6036 27.7503 28.0330 28.1138 28.2866 28.3754 28.6440 28.7688 28.9535 29.2492 29.3266 29.5133 29.7411 29.8328 29.8719 30.0788 30.0846 30.3285 30.4827 30.5984 30.7373 30.8329 31.1511 31.2580 31.4002 31.5708 31.6653 31.9512 32.0587 32.2845 32.4475 32.5699 32.6921 32.9485 33.1299 33.1857 33.3738 33.6670 33.7489 33.9924 34.3266 34.4712 34.8490 34.9310 35.0270 35.2728 35.4635 35.5931 35.8220 36.0600 36.2642 36.5330 36.6889 37.0024 37.0863 37.4961 37.9205 38.0494 38.2030 38.4313 38.5413 38.6436 38.7779 38.9159 39.3737 39.4253 39.6992 39.9891 40.0591 40.4700 40.5084 40.5983 40.6468 40.8453 41.0089 41.0652 41.1546 41.3049 41.4755 41.6991 41.7475 41.8595 42.0522 42.1405 42.2482 42.3396 42.4588 42.6527 42.8321 43.0444 43.1430 43.2522 43.4293 43.4636 43.7109 43.7847 43.8261 43.9233 44.0016 44.2698 44.5002 44.6225 44.8068 44.9203 45.1095 45.1529 45.5253 45.5765 45.9457 46.0622 46.1555 46.4022 46.6673 46.7858 46.9367 47.1863 47.2766 47.5404 47.6825 47.8267 47.8768 48.0990 48.2882 48.5174 48.6882 48.9255 49.2500 49.5123 49.7952 49.8355 50.3660 50.4701 50.6364 51.1534 51.3123 51.4793 51.7282 51.9587 52.1536 52.7741 52.9862 53.1651 53.3427 53.5535 53.6545 53.8208 54.1241 54.2622 54.3893 54.5350 54.8684 54.9984 55.4174 55.7014 55.8065 56.2035 56.5493 56.6153 56.7124 56.8866 57.0802 57.4700 57.5964 57.8428 58.1161 58.4587 58.5393 58.9349 59.2474 59.4814 59.8154 60.0637 60.1910 60.4690 60.6638 60.7651 61.1569 61.3674 61.4309 61.6882 62.3779 62.5487 62.8135 62.8872 63.3213 63.7427 63.9783 64.2849 64.3811 64.5420 64.7776 65.0861 65.4924 65.6010 65.7273 65.9296 66.2581 66.3170 66.6663 66.7857 67.2980 67.4299 67.6736 67.9557 68.1833 68.3049 68.7107 68.9981 69.0869 69.1794 69.2937 69.5509 69.8743 69.9998 70.2152 70.5005 70.9536 71.0726 71.3509 71.5404 71.6652 71.7463 71.9295 72.0298 72.1353 72.2925 73.0280 73.3468 73.6952 73.7857 74.3918 74.7757 74.7981 75.0700 75.4783 76.1124 76.2783 76.5424 76.8064 77.0664 77.2404 77.5261 77.7006 77.7901 77.9348 78.0146 78.2435 78.4149 78.4652 78.5483 78.6755 78.9183 79.1138 79.4047 79.5435 79.7659 79.9434 80.0227 80.2921 80.4213 80.5179 80.6237 80.8080 80.9293 81.1122 81.1506 81.4277 81.6280 81.9710 82.1313 82.3360 82.4806 82.6206 82.6729 82.8149 82.8743 83.0550 83.1123 83.4803 83.6429 83.8701 84.0182 84.2441 84.4059 84.5338 84.5700 84.7572 84.9820 85.1564 85.2658 85.4942 85.5717 85.6767 85.8503 85.9317 86.3793 86.5585 86.8110 86.8839 87.0515 87.2822 87.4650 87.6861 87.8432 88.0204 88.0547 88.2045 88.4830 88.5528 88.9432 89.2520 89.4268 89.5239 89.6349 89.7731 90.0539 90.3292 90.5560 90.6994 90.8020 91.0537 91.2266 91.4968 91.5868 91.8052 91.9039 92.1252 92.2158 92.2710 92.4190 92.5611 92.6339 93.0272 93.1001 93.1301 93.3146 93.4802 93.7205 94.0155 94.1986 94.3911 94.5747 94.7453 94.7967 94.9535 95.0175 95.2895 95.5530 95.6513 95.7793 95.8498 96.0875 96.1838 96.6964 96.9892 97.0519 97.3398 97.3847 97.6140 97.6915 97.8066 97.9055 98.0570 98.1294 98.4363 98.6444 98.8331 99.0071 99.1772 99.3185 99.4899 99.5897 100.0390 100.1584 100.3775 100.4583 100.8035 101.1186 101.2319 101.4158 101.6252 101.7961 102.0245 102.3106 102.6259 102.8017 102.9697 103.2906 103.7662 103.8191 104.0507 104.2258 104.4648 104.6295 104.8014 105.3080 105.4196 105.8019 105.8802 106.1117 106.3330 106.4417 106.5362 106.5619 106.8687 107.0410 107.2351 107.5381 108.5149 108.5473 108.6011 109.1631 109.6777 109.9040 109.9665 110.3347 110.4312 110.5499 110.6417 110.7656 111.1638 111.4060 111.4966 111.5544 111.8978 112.3005 112.4842 112.7316 113.1845 113.3049 113.4769 113.6322 113.6928 114.0037 114.2397 114.3370 114.4249 114.5576 114.8060 114.8886 115.4655 115.6704 115.7731 116.0273 116.4722 116.7365 117.1589 117.5187 117.8088 117.9273 118.1078 118.1867 118.3344 118.5963 118.8676 119.2042 119.5937 119.7126 120.0169 120.5341 120.6640 120.8519 121.1336 121.4375 121.8600 122.5553 123.0386 123.3900 123.4428 124.0695 124.2771 124.3780 124.5755 124.8449 125.0858 125.6087 125.7479 126.1870 126.6649 126.7794 126.8773 127.4903 128.1227 128.3943 128.5005 129.1807 129.9771 130.4466 130.9254 131.0122 131.3727 131.4186 131.8754 132.2187 132.4493 133.3746 133.4282 133.8589 134.2930 134.4393 134.7893 135.0714 135.3747 135.9645 136.2319 136.7854 136.9333 137.1672 137.5146 137.6094 137.6684 138.0864 138.5029 138.7166 138.8376 139.4015 139.8998 140.4766 140.7610 140.9448 141.2832 141.4362 141.6020 141.7305 141.9714 142.0805 142.2780 142.3607 142.5116 142.8571 142.9112 143.0865 143.1298 143.2240 143.4416 143.5328 143.7243 143.9258 143.9825 144.2167 144.3885 144.4958 144.7386 144.9156 145.3655 145.4408 145.6930 145.7553 145.7949 145.8342 145.9514 146.0002 146.2383 146.5220 146.8683 147.2913 147.3326 147.5770 147.6239 148.3168 148.5042 148.5597 148.6149 148.8301 149.0235 149.1495 149.2565 149.6066 149.7610 150.0655 150.3196 150.8645 151.1437 151.6627 151.7719 152.5159 152.7447 152.9624 153.3397 153.5208 153.5801 153.8401 153.9468 154.2000 154.4175 154.4861 154.7076 154.7613 154.8775 155.1262 155.7264 155.8339 156.0938 156.3038 157.0956 157.9029 158.2849 158.6755 159.3044 159.6810 160.5783 160.7537 161.1591 161.7734 162.6324 162.9840 163.8085 164.0276 164.8845 166.2876 166.6410 167.6274 168.4776 168.7145 169.6865 171.0044 171.1724 171.3239 172.9662 173.2201 173.9289 174.7892 175.0531 176.1289 176.7443 177.1936 177.2303 177.5530 177.8511 178.4609 178.6506 178.9145 180.2760 180.7784 182.2821 183.2574 184.7490 185.2489 185.5441 185.9463 186.1373 186.2410 186.5364 186.7833 186.9622 187.1886 187.9210 188.1195 188.4023 188.5600 188.8546 189.6354 190.3174 190.4901 191.2544 191.8094 191.8456 192.3398 192.4595 193.6966 193.7600 194.4445 195.5431 197.3475 197.7261 197.8640 199.1060 199.6812 201.5668 203.1594 204.2740 205.2960 205.5933 205.9163 207.1652 214.3720 217.0890 244.2032 260.4877 261.0127 261.4948 264.1804 277.5812 560.5972 609.9518 618.8196 628.3654 635.3123 639.1276 641.3600 641.7959 644.1482 645.4600 646.0995 647.1940 647.3995 650.7256 881.4511 892.2679 899.3947 904.5019 1193.7453 1198.5399 1199.3485 1201.0611 1201.4759 1205.5601 1207.4352 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 S S O O O O O O O N N N N 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 0.850214 0.094817 -0.444868 -0.441379 -0.295815 -0.271285 -0.358305 -0.414172 -0.373959 -0.213080 0.014403 -0.159639 -0.303200 -0.291473 0.131711 0.033604 -0.177750 0.331381 -0.210566 0.353596 0.394663 0.445283 -0.170229 -0.122752 -0.128777 0.215238 0.131526 0.112753 0.134039 0.072737 0.124125 0.116446 0.115484 0.119626 0.118532 0.122104 0.117104 0.118678 0.109184 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 S S O O O O O O O N N N N 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 15.1498 15.9052 8.4449 8.4414 8.2958 8.2713 8.3583 8.4142 8.3740 7.2131 6.9856 7.1596 7.3032 6.2915 5.8683 5.9664 6.1777 5.6686 6.2106 5.6464 5.6053 5.5547 6.1702 6.1228 6.1288 0.7848 0.8685 0.8872 0.8660 0.9273 0.8759 0.8836 0.8845 0.8804 0.8815 0.8779 0.8829 0.8813 0.8908 16.0000 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 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 0.8502 0.0948 -0.4449 -0.4414 -0.2958 -0.2713 -0.3583 -0.4142 -0.3740 -0.2131 0.0144 -0.1596 -0.3032 -0.2915 0.1317 0.0336 -0.1777 0.3314 -0.2106 0.3536 0.3947 0.4453 -0.1702 -0.1228 -0.1288 0.2152 0.1315 0.1128 0.1340 0.0727 0.1241 0.1164 0.1155 0.1196 0.1185 0.1221 0.1171 0.1187 0.1092 5.8732 2.7912 2.0560 2.0682 2.1197 2.1240 2.1618 2.0974 2.1137 3.1556 3.1761 3.2751 2.8346 3.8574 3.7903 3.6596 4.1056 4.4072 3.9127 4.2891 4.1074 4.0829 3.8721 3.8622 3.8880 1.0423 1.0184 1.0017 1.0063 1.0050 1.0149 0.9924 0.9926 0.9969 0.9967 0.9899 0.9936 0.9947 0.9956 5.8732 2.7912 2.0560 2.0682 2.1197 2.1240 2.1618 2.0974 2.1137 3.1556 3.1761 3.2751 2.8346 3.8574 3.7903 3.6596 4.1056 4.4072 3.9127 4.2891 4.1074 4.0829 3.8721 3.8622 3.8880 1.0423 1.0184 1.0017 1.0063 1.0050 1.0149 0.9924 0.9926 0.9969 0.9967 0.9899 0.9936 0.9947 0.9956 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9103 1.9132 0.9568 0.9290 1.2652 1.3182 1.1845 0.8881 1.2038 0.8957 2.0160 1.8992 1.9398 1.1839 0.9049 0.9060 1.0403 1.1424 1.1608 1.1442 0.9091 1.6912 1.5488 1.1403 0.9439 1.6464 0.9022 0.9408 0.9692 0.9716 0.9828 0.9732 0.9789 0.9787 0.9780 0.9778 0.9814 0.9822 0.9807 0.9800 0 2 0 3 0 9 0 13 1 14 1 16 4 20 4 23 5 21 5 24 6 17 7 19 8 21 9 17 9 25 10 12 10 17 10 19 11 19 11 20 11 22 12 20 13 14 13 15 14 18 15 16 15 21 16 26 18 27 18 28 18 29 22 30 22 31 22 32 23 33 23 34 23 35 24 36 24 37 24 38 -0.020548527 -2007.847525501677 -12.71090 11.15164 -1.55926 1.67200 -1.69652 -0.02452 -8.46861 6.05560 -2.41301 2.87307 7.30277