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 39 40 41 42 43 44 S O O O 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 H H H H H H H H H H H H H H H 1 2 2 2 3 3 3 3 4 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 5 5 5 5 5 5 5 5 5 5 292.2290999999998 AuxInfo=1/0/N:15,21,17,19,20,12,18,10,9,13,11,14,16,8,5,6,7,3,4,2,1/E:(4,5)(18,19)/CRV:10.3,11.3,12.3,13.3,15.2,16.2,18.1,19.1/rA:45nSOO1O1N2N2NNCCC3CC3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;s9;s9;s10;s5s11;s2s6s11;s12;s5s6s8;s13;s8;s7;s7;s18;s9;s9;s10;s10;s12;s12;s15;s15;s15;s17;s17;s17;s8;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-1.6599,-1.4866,-.1798;-.5357,-.6628,-1.0596;-1.0589,-1.8403,1.0798;-2.0903,-2.4623,-1.1379;1.695,2.3708,.3997;-.3932,1.4449,-.2119;-2.8793,-.4487,.1132;-.2143,3.6074,.5684;2.2667,-1.1787,-.739;2.4513,-2.1079,.4633;1.5937,.117,-.3928;3.1788,-3.3949,.0993;2.2934,1.2342,.0892;.2287,.3254,-.5094;3.3797,-4.3129,1.2961;.3731,2.4347,.2386;3.7809,1.2003,.2576;-1.5663,3.9645,.2144;-2.9767,.2424,1.3858;-3.488,.2168,-1.0237;-1.765,4.2613,-1.2658;3.2433,-.9711,-1.1858;1.6959,-1.7009,-1.5088;1.4744,-2.3432,.89;3.0051,-1.5878,1.2522;2.6141,-3.9221,-.6753;4.1497,-3.1548,-.3458;2.4247,-4.5912,1.7437;3.8924,-5.2328,1.0143;3.9757,-3.8282,2.0712;4.0987,.3551,.868;4.1233,2.1193,.7253;4.2794,1.1002,-.7086;.4331,4.3437,.7911;-2.238,3.1638,.524;-1.8346,4.8364,.8124;-2.4563,1.2001,1.3754;-2.577,-.3685,2.1882;-4.0343,.4127,1.5885;-3.4655,-.4218,-1.903;-4.5332,.4156,-.7883;-2.9841,1.1594,-1.2507;-1.5304,3.3877,-1.8732;-1.1293,5.0838,-1.5946;-2.8005,4.5407,-1.464; 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 1295 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 998 ENuc 2081.7822920219 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 1.769e-05 Time for diagonalization 0.231 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.128 sec Total time needed 0.363 sec 16 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 292.2290999999998 AuxInfo=1/0/N:15,21,17,19,20,12,18,10,9,13,11,14,16,8,5,6,7,3,4,2,1/E:(4,5)(18,19)/CRV:10.3,11.3,12.3,13.3,15.2,16.2,18.1,19.1/rA:45nSOO1O1N2N2NNCCC3CC3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;s9;s9;s10;s5s11;s2s6s11;s12;s5s6s8;s13;s8;s7;s7;s18;s9;s9;s10;s10;s12;s12;s15;s15;s15;s17;s17;s17;s8;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-1.6599,-1.4866,-.1798;-.5357,-.6628,-1.0596;-1.0589,-1.8403,1.0798;-2.0903,-2.4623,-1.1379;1.695,2.3709,.3997;-.3932,1.4449,-.2119;-2.8793,-.4487,.1132;-.2143,3.6074,.5684;2.2667,-1.1787,-.739;2.4513,-2.1079,.4633;1.5937,.117,-.3928;3.1788,-3.3949,.0993;2.2934,1.2342,.0892;.2287,.3254,-.5094;3.3797,-4.3129,1.2961;.3731,2.4347,.2386;3.7809,1.2003,.2576;-1.5663,3.9645,.2144;-2.9767,.2424,1.3858;-3.488,.2168,-1.0237;-1.765,4.2613,-1.2658;3.2433,-.9711,-1.1858;1.6959,-1.7009,-1.5088;1.4744,-2.3432,.89;3.0051,-1.5878,1.2522;2.6141,-3.9221,-.6753;4.1497,-3.1548,-.3458;2.4247,-4.5912,1.7437;3.8924,-5.2328,1.0143;3.9757,-3.8282,2.0712;4.0987,.3551,.868;4.1233,2.1193,.7253;4.2794,1.1002,-.7086;.4331,4.3437,.7911;-2.238,3.1638,.524;-1.8346,4.8364,.8124;-2.4563,1.2001,1.3754;-2.577,-.3685,2.1882;-4.0343,.4127,1.5885;-3.4655,-.4218,-1.903;-4.5332,.4156,-.7883;-2.9841,1.1594,-1.2507;-1.5304,3.3877,-1.8732;-1.1293,5.0838,-1.5946;-2.8005,4.5407,-1.464; 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 8 292.2290999999998 AuxInfo=1/0/N:15,21,17,19,20,12,18,10,9,13,11,14,16,8,5,6,7,3,4,2,1/E:(4,5)(18,19)/CRV:10.3,11.3,12.3,13.3,15.2,16.2,18.1,19.1/rA:45nSOO1O1N2N2NNCCC3CC3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;s9;s9;s10;s5s11;s2s6s11;s12;s5s6s8;s13;s8;s7;s7;s18;s9;s9;s10;s10;s12;s12;s15;s15;s15;s17;s17;s17;s8;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-1.6599,-1.4866,-.1798;-.5357,-.6628,-1.0596;-1.0589,-1.8403,1.0798;-2.0903,-2.4623,-1.1379;1.695,2.3708,.3997;-.3932,1.4449,-.2119;-2.8793,-.4487,.1132;-.2143,3.6074,.5684;2.2667,-1.1787,-.739;2.4513,-2.1079,.4633;1.5937,.117,-.3928;3.1788,-3.3949,.0993;2.2934,1.2342,.0892;.2287,.3254,-.5094;3.3797,-4.3129,1.2961;.3731,2.4347,.2386;3.7809,1.2003,.2576;-1.5663,3.9645,.2144;-2.9767,.2424,1.3858;-3.488,.2168,-1.0237;-1.765,4.2613,-1.2658;3.2433,-.9711,-1.1858;1.6959,-1.7009,-1.5088;1.4744,-2.3432,.89;3.0051,-1.5878,1.2522;2.6141,-3.9221,-.6753;4.1497,-3.1548,-.3458;2.4247,-4.5912,1.7437;3.8924,-5.2328,1.0143;3.9757,-3.8282,2.0712;4.0987,.3551,.868;4.1233,2.1193,.7253;4.2794,1.1002,-.7086;.4331,4.3437,.7911;-2.238,3.1638,.524;-1.8346,4.8364,.8124;-2.4563,1.2001,1.3754;-2.577,-.3685,2.1882;-4.0343,.4127,1.5885;-3.4655,-.4218,-1.903;-4.5332,.4156,-.7883;-2.9841,1.1594,-1.2507;-1.5304,3.3877,-1.8732;-1.1293,5.0838,-1.5946;-2.8005,4.5407,-1.464; -1352.83596649 2081.78229202 -3434.61825851 -5987.35853848 2552.74027997 -2700.57941272 1347.74344623 2.00377855 85.000318032726 85.000318032726 170.000636065451 -110.803829503896 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.7909 -524.9422 -523.5592 -523.3592 -393.7972 -393.0235 -392.4097 -392.2152 -282.6527 -282.5314 -281.3079 -280.8172 -280.6992 -280.6331 -279.8890 -279.6354 -279.6249 -279.5394 -279.2843 -279.2740 -279.0398 -224.2924 -168.7031 -168.5998 -168.5335 -34.7612 -32.2885 -30.9634 -30.7731 -29.1914 -28.5090 -27.5974 -25.6298 -24.6156 -23.8618 -23.3176 -23.1528 -22.8988 -22.4149 -21.3095 -21.0491 -20.0409 -19.6424 -19.0317 -18.6762 -18.1963 -17.7739 -17.2565 -16.8592 -16.3843 -16.0753 -15.7871 -15.7721 -15.4454 -15.2374 -15.0457 -14.7813 -14.5191 -14.4258 -14.2737 -14.1714 -13.9535 -13.8763 -13.6552 -13.5596 -13.4053 -13.3841 -13.0392 -12.8789 -12.8269 -12.5107 -12.2841 -12.2550 -11.9898 -11.9605 -11.7766 -11.5633 -11.3102 -11.1440 -11.0891 -10.7144 -10.6432 -9.7115 -9.6507 -8.3005 1.0676 1.8481 2.8883 3.0728 3.3660 3.6259 3.6851 3.6945 4.0843 4.2213 4.2490 4.2800 4.6691 4.7909 4.8472 4.9525 5.0515 5.0739 5.2649 5.4235 5.5434 5.5934 5.7463 5.7970 5.8573 5.8725 6.0077 6.0792 6.1056 6.2465 6.4377 6.5300 6.6665 6.7693 6.8791 7.0418 7.1110 7.2562 7.4606 7.6827 7.7244 7.8607 7.9527 8.0226 8.3759 8.4816 8.6131 8.8242 8.9611 9.0961 9.1403 9.3195 9.4495 9.7442 9.7489 9.9562 10.0840 10.3082 10.4264 10.5227 10.7305 10.8002 10.9176 11.0353 11.1020 11.2838 11.4109 11.6092 11.6828 11.8229 11.9562 12.1185 12.2190 12.3765 12.3909 12.5668 12.7889 12.9174 12.9832 13.2069 13.3405 13.4285 13.4882 13.6083 13.6848 13.7155 13.9313 14.0108 14.1014 14.2915 14.3564 14.4660 14.5566 14.5717 14.6804 14.7879 14.8743 14.9222 14.9308 15.0872 15.1657 15.2324 15.2972 15.4026 15.4637 15.5849 15.7782 15.8207 15.8936 16.0261 16.2415 16.2643 16.3211 16.4214 16.5477 16.7128 16.8791 17.0366 17.2329 17.3724 17.6220 17.7480 17.7806 18.0783 18.1988 18.2886 18.4439 18.5642 18.6553 18.9645 19.0875 19.2743 19.3452 19.5136 19.5887 19.8968 19.9111 20.2963 20.3514 20.5099 20.5991 20.7807 20.9856 21.1264 21.2547 21.4722 21.6637 21.8369 21.9873 22.1613 22.2968 22.5509 22.7675 22.8609 23.0782 23.3634 23.4817 23.7916 23.9872 24.1340 24.1523 24.2994 24.4553 25.0183 25.1032 25.2041 25.2876 25.3171 25.5748 25.6726 26.0334 26.1919 26.3448 26.7240 26.7978 27.0050 27.0921 27.2337 27.5112 27.6488 27.7457 27.8280 27.9022 28.0489 28.0858 28.1993 28.4523 28.6540 28.7293 28.7806 28.9753 29.0347 29.1839 29.3055 29.3265 29.5764 29.6335 30.0628 30.1742 30.3068 30.4065 30.6081 30.7907 30.8085 31.0554 31.0989 31.1954 31.4968 31.5492 31.7198 31.8101 31.9124 32.0566 32.1130 32.6526 32.8013 33.0473 33.1229 33.3915 33.4089 33.5680 33.8728 34.1437 34.2013 34.4656 34.6417 34.7199 35.0027 35.1296 35.2414 35.4609 35.6827 35.7477 35.9635 36.0497 36.2707 36.3964 36.7188 36.7949 36.8755 36.9518 37.1370 37.3865 37.5368 37.7924 37.9280 38.1462 38.3639 38.5534 38.8343 39.0751 39.1441 39.3727 39.4232 39.5115 39.6841 39.9785 40.2241 40.3447 40.5531 40.6855 40.7350 40.7983 40.9404 41.0106 41.1453 41.2719 41.4372 41.5949 41.8024 41.8443 41.9316 41.9846 42.0623 42.2353 42.3306 42.4236 42.7355 42.7621 42.8475 42.9320 42.9432 43.1185 43.2152 43.3292 43.5352 43.6618 43.8876 43.9368 44.1316 44.2257 44.5437 44.6655 44.7944 44.9896 45.0428 45.3965 45.5101 45.6987 45.8732 45.8820 46.1818 46.2084 46.3328 46.4130 46.6894 46.8729 46.9616 47.3696 47.5025 47.6876 47.7772 47.9131 48.0419 48.1650 48.4002 48.6614 48.7299 48.8825 49.0950 49.3612 49.7726 50.0719 50.3119 50.5088 50.6295 50.8215 50.9089 51.3579 51.6500 51.8422 52.1553 52.5452 52.9172 53.0759 53.4280 53.9641 54.4040 54.7328 54.7470 55.2919 55.5229 55.8944 56.3405 56.5868 56.7283 57.1082 57.2726 57.6677 57.6883 58.0379 58.3257 58.5215 58.6787 58.8384 59.6357 59.8276 60.1417 60.3556 60.4605 60.6473 60.8155 61.0972 61.4147 61.6805 61.8861 62.0894 62.5071 62.7901 63.0724 63.1478 63.4685 63.9290 64.2342 64.5036 64.9849 65.0458 65.3607 65.9126 66.3606 66.4728 67.1275 67.2360 67.3545 67.6420 67.9497 68.4071 68.4566 68.8453 69.0819 69.4073 69.6157 69.8486 70.1210 70.5680 70.6877 70.6987 70.9961 71.1560 71.3395 71.5347 71.6537 72.0028 72.1211 72.1319 72.3615 72.3740 72.8636 73.0319 73.1644 73.4164 73.6736 73.7850 73.9056 74.1297 74.4841 74.5544 74.7247 75.0766 75.1642 75.4646 75.8100 76.1108 76.2552 76.4081 76.6094 76.9990 77.4911 77.6249 77.9118 78.0796 78.1361 78.6185 78.7652 78.8854 78.9890 79.0382 79.4221 79.7225 79.8308 79.9978 80.2277 80.4092 80.5320 80.6441 80.7634 80.9552 81.0060 81.1660 81.4699 81.6039 81.7324 81.8300 81.9474 82.1653 82.2843 82.5265 82.5680 82.7097 82.9505 83.1777 83.3887 83.5497 83.6147 83.7909 83.9992 84.2223 84.3688 84.5241 84.5763 84.8299 84.9808 85.1749 85.2527 85.5400 85.5549 85.8464 85.8777 86.1948 86.2892 86.4064 86.5606 86.8201 87.0730 87.1059 87.3111 87.3806 87.4775 87.6011 87.8077 87.8632 88.0122 88.1895 88.3612 88.5288 88.6240 88.7392 88.8783 88.9829 89.0767 89.3177 89.3524 89.4757 89.7795 89.9193 89.9837 90.3693 90.5162 90.7178 90.7896 91.0249 91.0721 91.5186 91.5792 91.8370 91.8727 91.9912 92.2846 92.3657 92.4743 92.6212 92.9960 93.1281 93.2548 93.5009 93.6182 93.9758 94.0928 94.1856 94.4236 94.5129 94.6059 94.7317 94.8180 94.9988 95.2887 95.4979 95.6036 95.7422 96.0181 96.2242 96.5211 96.6985 97.0391 97.1104 97.4104 97.7527 97.9037 98.0192 98.1714 98.3447 98.4517 98.5883 98.6962 98.7917 99.1403 99.2270 99.4194 99.4974 99.9425 100.1322 100.2160 100.3043 100.5457 100.7226 100.8154 100.9768 101.1896 101.2675 101.3880 101.6208 101.9800 102.0980 102.3079 102.5965 102.8033 102.9423 103.1369 103.2969 103.7274 103.8165 104.0814 104.2549 104.5776 104.6483 104.8161 105.1145 105.2937 105.5709 105.7510 106.1704 106.3033 106.5584 106.7959 106.9935 107.1409 107.3714 107.4310 107.5397 107.7488 107.9472 107.9738 108.1805 108.4498 108.5642 108.7048 108.8596 109.0024 109.0829 109.3269 109.4258 109.6103 109.8068 109.9920 110.2096 110.3848 110.5413 110.8816 111.0980 111.2412 111.4075 111.7244 111.8501 111.9936 112.2261 112.4867 112.5223 112.7376 112.8410 112.9280 113.0619 113.1290 113.3180 113.4390 113.7376 113.8663 113.9186 113.9650 114.1600 114.2498 114.5030 114.6513 114.7840 114.9002 115.0149 115.1040 115.3066 115.5585 115.8533 115.8727 116.1174 116.2189 116.3440 116.6348 116.7494 116.9667 117.0933 117.1214 117.4627 117.7606 117.8849 117.9660 118.1197 118.4903 118.8066 118.8521 119.1495 119.3089 119.4406 119.5911 119.7232 119.8287 120.0841 120.1289 120.3899 120.5739 120.6789 120.8497 121.0798 121.4417 121.6418 121.8378 121.8931 121.9924 122.1847 122.2393 122.9616 123.1505 123.6827 123.9133 124.4050 124.7040 124.9031 125.3804 125.8603 126.0500 126.3758 126.5714 127.2600 127.3137 127.4246 127.7150 128.0345 128.1640 128.6054 128.8260 129.1858 129.4364 129.5080 129.7825 129.8827 130.4007 130.6191 130.7408 131.2031 131.5204 131.8186 132.0534 132.4562 132.7428 133.0105 133.1797 133.5173 133.5891 134.0707 134.1900 134.2983 134.6373 135.1326 135.5249 135.5719 135.8478 135.9459 136.7227 136.9535 137.3072 137.4099 137.5591 137.6465 137.9421 137.9800 138.2742 138.5676 138.8901 139.1022 139.3073 139.5680 139.6046 140.0511 140.2720 140.4754 140.7525 140.7690 140.9714 141.2040 141.4985 141.7049 141.8666 142.1248 142.1942 142.3225 142.5068 142.7635 142.8235 142.9576 143.0112 143.3004 143.4304 143.6251 143.9440 144.0981 144.2500 144.4673 144.5971 144.7287 144.7880 145.2738 145.3566 145.5153 145.5742 145.8544 146.1490 146.4051 146.4687 146.6737 146.8877 146.9641 147.1911 147.3100 147.6431 147.8409 147.9431 148.2511 148.4755 148.6237 148.8713 148.9075 149.2209 149.3572 149.4843 149.6153 149.8147 150.0632 150.5055 150.5906 150.8824 151.0731 151.1301 151.3167 151.4165 151.7128 151.8325 152.2939 152.4141 152.5348 152.7172 153.0738 153.2003 153.3180 153.3273 153.5092 153.7318 153.8090 153.9580 154.1881 154.4456 154.4938 154.7028 154.8237 155.0972 155.2422 155.4764 155.7583 156.3962 156.7871 156.9695 157.0867 157.2266 157.2870 157.4388 157.8357 157.9901 158.3576 158.5563 158.6806 159.0047 159.1379 159.4161 159.6064 160.2058 160.4770 160.7457 161.2932 161.3465 161.7017 162.1085 162.7164 162.9325 163.6188 164.7456 165.1338 167.1150 168.3395 169.7369 172.7434 174.8238 175.6146 176.1161 176.6092 178.8760 179.4253 181.1459 182.8338 183.5074 185.1912 186.2373 187.1243 188.0158 189.2489 190.3106 190.7585 192.2799 193.1788 195.3221 195.7461 201.9724 212.9647 215.3853 219.6208 258.3863 263.7426 276.8324 624.3280 627.2309 635.3574 637.8546 638.8188 640.7321 641.5729 642.5124 644.2240 646.2452 646.2575 646.6805 647.2563 648.6725 888.1873 893.0530 894.5924 906.4856 1192.0771 1199.8169 1206.9977 -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 S O O O 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 H H H H H H H H H H H H H H H 0.879463 -0.304038 -0.456926 -0.429209 -0.337039 -0.395596 -0.147328 -0.216489 -0.142755 -0.132727 -0.092858 -0.086046 0.144785 0.308568 -0.257813 0.404393 -0.289280 -0.016081 -0.205089 -0.180436 -0.248213 0.081161 0.100872 0.097223 0.054858 0.060653 0.049729 0.081069 0.084151 0.069128 0.102145 0.106898 0.096650 0.139560 0.074283 0.089629 0.099919 0.136258 0.103112 0.127306 0.098843 0.092566 0.088085 0.083882 0.082736 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 S O O O 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 H H H H H H H H H H H H H H H 15.1205 8.3040 8.4569 8.4292 7.3370 7.3956 7.1473 7.2165 6.1428 6.1327 6.0929 6.0860 5.8552 5.6914 6.2578 5.5956 6.2893 6.0161 6.2051 6.1804 6.2482 0.9188 0.8991 0.9028 0.9451 0.9393 0.9503 0.9189 0.9158 0.9309 0.8979 0.8931 0.9034 0.8604 0.9257 0.9104 0.9001 0.8637 0.8969 0.8727 0.9012 0.9074 0.9119 0.9161 0.9173 16.0000 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 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 0.8795 -0.3040 -0.4569 -0.4292 -0.3370 -0.3956 -0.1473 -0.2165 -0.1428 -0.1327 -0.0929 -0.0860 0.1448 0.3086 -0.2578 0.4044 -0.2893 -0.0161 -0.2051 -0.1804 -0.2482 0.0812 0.1009 0.0972 0.0549 0.0607 0.0497 0.0811 0.0842 0.0691 0.1021 0.1069 0.0966 0.1396 0.0743 0.0896 0.0999 0.1363 0.1031 0.1273 0.0988 0.0926 0.0881 0.0839 0.0827 6.0572 2.0552 2.0295 2.0848 3.0774 2.9935 3.0551 3.1294 3.8425 3.8398 3.6855 3.8692 3.9238 4.0668 3.9550 4.1382 3.9185 3.9191 3.9146 3.9105 3.8857 1.0055 1.0190 1.0281 1.0143 1.0100 1.0085 1.0032 1.0056 1.0026 0.9968 1.0243 0.9989 1.0434 0.9967 1.0022 0.9811 1.0125 0.9917 1.0140 0.9955 0.9895 1.0108 1.0113 1.0096 6.0572 2.0552 2.0295 2.0848 3.0774 2.9935 3.0551 3.1294 3.8425 3.8398 3.6855 3.8692 3.9238 4.0668 3.9550 4.1382 3.9185 3.9191 3.9146 3.9105 3.8857 1.0055 1.0190 1.0281 1.0143 1.0100 1.0085 1.0032 1.0056 1.0026 0.9968 1.0243 0.9989 1.0434 0.9967 1.0022 0.9811 1.0125 0.9917 1.0140 0.9955 0.9895 1.0108 1.0113 1.0096 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9635 1.8433 1.9612 1.1555 0.9538 1.5573 1.4277 1.4845 1.3503 0.9151 0.9164 1.2170 0.9254 0.9813 0.9133 0.8914 1.0221 0.9944 0.9230 0.9991 1.0167 1.3194 1.4029 0.9480 1.0016 1.0067 0.9302 0.9955 0.9994 0.9947 0.9861 1.0001 0.9909 0.9388 0.9933 0.9984 0.9740 0.9778 0.9824 0.9792 0.9825 0.9775 0.9909 0.9906 0.9904 0 1 0 2 0 3 0 6 1 13 4 12 4 15 5 13 5 15 6 18 6 19 7 15 7 17 7 33 8 9 8 10 8 21 8 22 9 11 9 23 9 24 10 12 10 13 11 14 11 25 11 26 12 16 14 27 14 28 14 29 16 30 16 31 16 32 17 20 17 34 17 35 18 36 18 37 18 38 19 39 19 40 19 41 20 42 20 43 20 44 -0.023990691 -1352.859957176877 9.93326 -10.08500 -0.15174 2.99636 -1.12588 1.87048 2.91958 -2.80024 0.11934 1.88041 4.77963