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 38 39 S F F O O N 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 1 2 2 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 320.24920639999976 AuxInfo=1/0/N:17,11,23,21,22,16,18,8,14,9,13,15,19,20,10,12,7,2,3,6,5,4,1/E:(4,5)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:40nSFFOON2CCCC3CC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s5s7;s6s8;s7;s1s10;s12;s5;s14;s13;s13;s1s16;s2s15;s3s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s11;s11;s14;s14;s16;s17;s17;s17;s18;s21;s22;s23;/rC:3.1293,.7154,-.9871;-.8872,-.4851,-2.5757;-4.1544,-2.0215,.3961;-.295,1.9778,2.2429;-2.2597,1.1902,-.6654;.92,1.3614,2.2063;-.7918,2.18,.9045;.4455,1.9938,.0257;-1.8109,1.0684,.6578;1.3651,1.3348,1.0099;-1.415,3.5583,.818;2.6436,.7552,.669;3.5977,.1974,1.4885;-3.1568,.2004,-1.0839;-2.5544,-1.183,-1.0938;4.717,-.2561,.743;3.489,.0753,2.9727;4.6043,-.0433,-.5966;-1.4191,-1.4676,-1.8433;-3.0666,-2.2375,-.3524;-.8196,-2.7101,-1.8708;-2.5103,-3.503,-.3485;-1.38,-3.7293,-1.1156;.8692,2.9427,-.3192;.2485,1.3894,-.8606;-2.6414,1.1607,1.3727;-1.3339,.0939,.836;-2.239,3.6634,1.5245;-.6775,4.3294,1.0404;-1.8055,3.7369,-.1827;-3.4575,.4764,-2.0963;-4.0637,.2042,-.4698;5.5781,-.725,1.198;4.3889,-.3757,3.3884;3.3421,1.047,3.4439;2.6335,-.535,3.2619;5.3145,-.2937,-1.3681;.0646,-2.872,-2.4712;-2.9546,-4.2879,.2474;-.9271,-4.7111,-1.1242; 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 1316 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 962 ENuc 2122.5527320225 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 1.028e-05 Time for diagonalization 0.381 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.209 sec Total time needed 0.595 sec 16 9 9 8 8 7 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 1 320.24920639999976 AuxInfo=1/0/N:17,11,23,21,22,16,18,8,14,9,13,15,19,20,10,12,7,2,3,6,5,4,1/E:(4,5)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:40nSFFOON2CCCC3CC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s5s7;s6s8;s7;s1s10;s12;s5;s14;s13;s13;s1s16;s2s15;s3s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s11;s11;s14;s14;s16;s17;s17;s17;s18;s21;s22;s23;/rC:3.1293,.7154,-.9871;-.8872,-.4851,-2.5757;-4.1544,-2.0215,.3961;-.295,1.9778,2.2429;-2.2597,1.1902,-.6654;.92,1.3614,2.2063;-.7918,2.18,.9045;.4455,1.9938,.0257;-1.8109,1.0684,.6578;1.3651,1.3348,1.0099;-1.415,3.5583,.818;2.6436,.7552,.669;3.5977,.1974,1.4885;-3.1568,.2004,-1.0839;-2.5544,-1.183,-1.0938;4.717,-.2561,.743;3.489,.0753,2.9727;4.6043,-.0433,-.5966;-1.4191,-1.4676,-1.8433;-3.0666,-2.2375,-.3524;-.8196,-2.7101,-1.8708;-2.5103,-3.503,-.3485;-1.38,-3.7293,-1.1156;.8692,2.9427,-.3192;.2485,1.3894,-.8606;-2.6414,1.1607,1.3727;-1.3339,.0939,.836;-2.239,3.6634,1.5245;-.6775,4.3294,1.0404;-1.8055,3.7369,-.1827;-3.4575,.4764,-2.0963;-4.0637,.2042,-.4698;5.5781,-.725,1.198;4.3889,-.3757,3.3884;3.3421,1.047,3.4439;2.6335,-.535,3.2619;5.3145,-.2937,-1.3681;.0646,-2.872,-2.4712;-2.9546,-4.2879,.2474;-.9271,-4.7111,-1.1242; 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 4 320.24920639999976 AuxInfo=1/0/N:17,11,23,21,22,16,18,8,14,9,13,15,19,20,10,12,7,2,3,6,5,4,1/E:(4,5)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:40nSFFOON2CCCC3CC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s5s7;s6s8;s7;s1s10;s12;s5;s14;s13;s13;s1s16;s2s15;s3s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s11;s11;s14;s14;s16;s17;s17;s17;s18;s21;s22;s23;/rC:3.1293,.7154,-.9871;-.8872,-.4851,-2.5757;-4.1544,-2.0215,.3961;-.295,1.9778,2.2429;-2.2597,1.1902,-.6654;.92,1.3614,2.2063;-.7918,2.18,.9045;.4455,1.9938,.0257;-1.8109,1.0684,.6578;1.3651,1.3348,1.0099;-1.415,3.5583,.818;2.6436,.7552,.669;3.5977,.1974,1.4885;-3.1568,.2004,-1.0839;-2.5544,-1.183,-1.0938;4.717,-.2561,.743;3.489,.0753,2.9727;4.6043,-.0433,-.5966;-1.4191,-1.4676,-1.8433;-3.0666,-2.2375,-.3524;-.8196,-2.7101,-1.8708;-2.5103,-3.503,-.3485;-1.38,-3.7293,-1.1156;.8692,2.9427,-.3192;.2485,1.3894,-.8606;-2.6414,1.1607,1.3727;-1.3339,.0939,.836;-2.239,3.6634,1.5245;-.6775,4.3294,1.0404;-1.8055,3.7369,-.1827;-3.4575,.4764,-2.0963;-4.0637,.2042,-.4698;5.5781,-.725,1.198;4.3889,-.3757,3.3884;3.3421,1.047,3.4439;2.6335,-.535,3.2619;5.3145,-.2937,-1.3681;.0646,-2.872,-2.4712;-2.9546,-4.2879,.2474;-.9271,-4.7111,-1.1242; -1461.17386632 2122.55273202 -3583.72659834 -6222.52122006 2638.79462172 -2917.36322745 1456.18936113 2.00342298 87.999977370167 87.999977370167 175.999954740335 -118.610500098917 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2421.2517 -675.1202 -675.0667 -524.3164 -523.7737 -393.5850 -282.5477 -282.5134 -281.4569 -281.4480 -280.9757 -280.8688 -280.5743 -280.4840 -280.4762 -280.4693 -280.1840 -280.1729 -280.0921 -279.9687 -279.7818 -279.4013 -279.3308 -219.7586 -164.0586 -163.9439 -163.9064 -37.0530 -37.0046 -33.3963 -31.9693 -27.7070 -27.3981 -26.6329 -25.5702 -24.7727 -24.1091 -24.0289 -23.1520 -22.8405 -22.3152 -21.4761 -21.3368 -20.4815 -20.0695 -19.5923 -18.9693 -18.4919 -18.2138 -17.7356 -17.2823 -16.8611 -16.5909 -16.4472 -16.3617 -16.2743 -15.9197 -15.8945 -15.7996 -15.5287 -15.1411 -14.9991 -14.6606 -14.3892 -14.2702 -13.9082 -13.8199 -13.6795 -13.4625 -13.2840 -13.2321 -13.0087 -12.8913 -12.8840 -12.7912 -12.7174 -12.3329 -12.2504 -11.8662 -11.8023 -11.5306 -10.3931 -10.0846 -9.9112 -9.6799 -9.4371 -9.1327 -8.0030 0.7423 1.1249 1.5989 2.7162 2.7531 3.0228 3.4091 3.7773 3.8107 4.0066 4.0959 4.1425 4.3530 4.5495 4.6210 4.6479 4.8625 4.9298 5.0360 5.2026 5.3774 5.4509 5.6491 5.6926 5.8125 6.0063 6.2594 6.2810 6.3804 6.3945 6.5236 6.7924 6.8948 7.0619 7.2401 7.3003 7.4088 7.5724 7.5810 7.6928 7.8354 8.0245 8.0991 8.3651 8.6066 8.6502 8.8072 8.8811 9.0673 9.0880 9.2102 9.3140 9.5180 9.6174 9.8474 10.0140 10.1706 10.2150 10.3450 10.5076 10.7537 10.8908 11.0610 11.1100 11.1694 11.3177 11.4066 11.4637 11.5973 11.6897 11.8099 11.9705 12.0516 12.1657 12.2681 12.4003 12.4957 12.6074 12.6498 12.7338 12.8301 13.0260 13.0801 13.2891 13.4230 13.4290 13.5390 13.6580 13.7542 13.9074 13.9461 14.1658 14.2105 14.2771 14.4162 14.4954 14.6832 14.7545 14.9076 14.9596 14.9991 15.1037 15.2121 15.2492 15.3981 15.4923 15.6411 15.7289 15.8637 16.0280 16.1061 16.3449 16.4319 16.4980 16.5566 16.6973 16.8359 16.9925 17.0960 17.3761 17.6685 17.7786 17.9667 18.0508 18.0922 18.5717 18.6216 18.8065 18.9947 19.2650 19.3454 19.5964 20.0380 20.0807 20.2611 20.3573 20.3731 20.4713 20.6958 20.8462 20.9566 21.0818 21.3616 21.4288 21.5787 21.8116 22.0049 22.2273 22.3793 22.4686 22.5934 22.9533 23.0564 23.2938 23.5564 23.6365 23.9777 24.1371 24.3365 24.6082 24.7927 24.8885 24.9981 25.1223 25.3346 25.4881 25.5372 25.6460 25.7196 25.8005 26.1256 26.3518 26.7059 26.7247 26.8362 26.9507 27.0613 27.2372 27.3475 27.4933 27.6058 27.9963 28.0631 28.2108 28.3775 28.4564 28.7754 28.7830 28.9506 29.1045 29.3332 29.4744 29.5916 29.7209 29.8638 29.9235 30.0985 30.3918 30.3971 30.4567 30.5977 30.7607 30.9633 31.1338 31.4154 31.6253 31.7176 31.8449 32.1092 32.1342 32.1802 32.5045 32.8946 32.9939 33.1339 33.3340 33.5036 33.6033 33.7757 33.8566 33.9626 34.1551 34.3149 34.5547 34.7359 34.8878 34.9557 35.0833 35.3680 35.6790 35.7676 35.7978 36.1618 36.2231 36.3508 36.4422 36.4952 36.6019 36.9289 37.1052 37.4153 37.5915 37.6255 37.6353 37.9233 38.0497 38.3869 38.4515 38.6571 38.8769 38.9164 39.0855 39.4190 39.4803 39.7452 39.8540 39.8818 40.2741 40.4035 40.6644 40.8715 41.0176 41.1981 41.2127 41.5208 41.5643 41.6652 41.6717 41.8070 42.1926 42.2645 42.4575 42.5493 42.8512 42.9084 43.1457 43.2523 43.4627 43.5850 43.8003 43.8218 43.9334 44.2992 44.3909 44.5555 44.7357 44.8558 44.8842 45.1174 45.3090 45.3806 45.6812 45.7342 45.9560 46.1121 46.3474 46.6260 46.7145 46.9119 47.0506 47.1050 47.2810 47.2998 47.5387 47.7726 48.0694 48.1746 48.4963 48.8303 49.0230 49.3230 49.3700 49.8676 49.9583 50.7015 50.8992 51.1155 51.3035 51.4097 51.5559 51.9401 52.1623 52.2258 52.6442 52.8594 53.0003 53.2505 53.4888 53.6937 53.9663 54.3318 54.8791 55.2006 55.3361 55.4914 55.6881 56.0008 56.1477 56.4772 56.8725 56.9491 57.2310 57.2858 57.6657 57.8899 58.0499 58.0586 58.3606 58.6969 59.2166 59.3963 59.7185 59.8336 60.0547 60.1778 60.5774 60.8219 61.1117 61.6719 61.7760 61.9825 62.1992 62.4797 62.8262 62.9384 63.2318 63.5154 63.6531 63.9982 64.1028 64.5222 64.8481 65.2103 65.3373 65.6838 65.9338 66.0837 66.2837 66.6002 66.7385 66.9130 67.2176 67.5181 68.4077 68.5419 68.6661 68.9840 69.4773 69.8573 70.3430 70.3554 70.7755 70.8930 71.1379 71.5381 71.7285 71.8979 72.1369 72.5467 72.7970 73.0405 73.3488 73.7193 73.7752 73.9562 74.1002 74.2660 74.6244 74.8054 75.1126 75.1954 75.9152 76.0117 76.1512 76.4719 76.5983 76.8819 76.9913 77.1905 77.2501 77.3335 77.6218 77.8165 78.1207 78.1812 78.5360 78.6860 78.8237 78.9430 79.1206 79.2394 79.4202 79.6207 79.6498 79.8106 79.9154 80.0822 80.2209 80.3552 80.6322 80.7068 80.7885 80.9428 81.1930 81.5413 81.7201 81.7782 82.0678 82.4253 82.5625 82.6688 82.6848 82.8519 83.0482 83.1054 83.5351 83.5852 83.6995 83.8765 84.1428 84.1959 84.4589 84.5971 84.6689 84.8372 85.0299 85.2574 85.3624 85.4485 85.6324 85.7606 85.9140 86.0169 86.2305 86.3648 86.5495 86.7721 86.7988 86.9424 87.3354 87.4803 87.6106 87.7374 87.8013 88.1303 88.2826 88.3211 88.4602 88.5668 88.6978 88.8969 89.2127 89.2298 89.3030 89.4252 89.5926 89.6507 89.9373 90.2217 90.3304 90.4222 90.6058 90.7497 91.0083 91.0671 91.2966 91.4518 91.5177 91.6903 92.0153 92.1902 92.3824 92.4832 92.6512 93.1400 93.3595 93.4980 93.7477 93.8492 93.9212 93.9680 94.1205 94.4239 94.5110 94.7852 94.9535 94.9843 95.1098 95.1563 95.5964 95.7168 95.8981 96.1944 96.2827 96.3255 96.5650 96.7644 96.8165 96.9419 97.1849 97.3345 97.4477 97.4799 97.6447 97.8574 98.0604 98.3006 98.5049 98.8666 98.9494 98.9585 99.0432 99.3070 99.5568 99.6712 100.0428 100.1144 100.4530 100.6420 100.6751 100.7705 100.9016 101.1683 101.3253 101.5326 101.7777 101.8678 102.0498 102.1880 102.4645 102.7202 102.8969 103.0851 103.3262 103.5747 103.7949 104.0135 104.0951 104.2638 104.6449 104.7383 104.8761 105.0496 105.2017 105.4469 105.6266 105.6345 105.7958 105.9256 106.2607 106.6025 106.6551 106.7710 106.9439 107.1400 107.2515 107.4497 107.6558 108.1632 108.5680 108.8397 108.8772 109.2993 109.4155 109.4766 109.6849 109.7645 109.9346 109.9874 110.2645 110.4894 110.7555 111.0336 111.2364 111.5484 111.7197 111.7942 111.8670 112.1961 112.6373 112.7943 112.8522 113.1407 113.1798 113.3636 113.6072 113.9361 114.0531 114.4310 114.5427 114.8368 114.9384 115.0939 115.1732 115.4943 115.5797 115.6538 115.7253 115.9805 116.0434 116.1845 116.5838 116.7364 116.9191 117.0158 117.2201 117.3078 117.5051 117.6933 117.8280 117.9710 118.1331 118.1864 118.3410 118.3979 118.7372 118.9848 119.1747 119.3764 119.6382 119.7169 119.9946 120.5922 120.8763 121.0561 121.3470 121.4817 121.7096 122.0685 122.3430 122.4646 122.7011 123.0617 123.3891 123.5864 123.9943 124.1519 124.3513 124.6489 125.0278 125.2943 125.4695 125.9018 126.0703 126.7762 127.0421 127.3092 127.4604 127.4934 128.3017 128.8260 129.0333 129.1750 129.3113 129.5733 129.9301 129.9756 130.1430 130.3907 130.5769 130.8072 131.2313 131.4478 132.0509 132.4349 132.7115 132.8758 133.1906 133.2899 133.4915 133.7468 133.8726 134.1295 134.4526 134.5839 134.9758 135.2058 135.2342 135.8407 136.0082 136.1536 136.4661 136.8294 137.2986 137.6693 137.9957 138.1474 138.7135 139.4546 139.7191 140.4374 141.0005 141.1759 141.2398 141.6859 141.7952 141.9967 142.5097 142.9289 143.1400 143.8892 144.1000 144.5369 144.7294 145.0454 145.1960 145.4327 145.6948 146.0533 146.2315 146.4195 146.4887 146.9035 147.1551 147.5038 147.8522 148.2849 148.8552 149.1544 149.2760 149.3156 149.5870 149.9359 150.1753 150.5061 150.8299 150.9916 151.1575 151.3439 151.5246 151.6984 152.4817 152.7984 153.0918 153.9504 153.9985 154.3485 154.6331 155.0889 155.5457 156.3862 156.6094 156.8312 156.8964 157.2030 157.4794 157.8908 158.3648 158.4702 159.1565 159.7924 159.8922 160.3217 160.4211 162.1829 162.5164 162.8158 165.1226 166.2807 167.7195 168.4830 168.9882 169.6470 170.8325 175.7819 176.6282 177.3381 179.0934 186.3998 187.0011 187.2315 188.0460 188.9755 189.2259 189.3489 189.6488 190.0554 190.5304 191.1873 192.4892 192.8552 194.0812 194.4829 195.1910 195.2642 195.8129 196.0191 199.3168 200.4554 202.6736 204.0512 204.7075 205.7177 206.2476 206.9762 210.0663 212.3697 214.8741 229.6538 230.3282 235.5433 235.8588 240.9202 241.6502 244.9643 247.6631 247.8804 248.5419 248.7919 261.6822 262.6093 563.8840 614.4289 614.9929 623.8006 629.3757 630.1420 631.0643 634.0963 634.8547 635.1859 637.2137 639.7026 641.5152 642.3216 645.0561 648.9432 649.3130 654.5888 881.7806 1211.4031 1215.0327 1563.5105 1564.9909 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 S F F O O N 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 0.040668 -0.195001 -0.203252 -0.226774 -0.311810 -0.111619 0.299376 -0.156783 -0.111523 0.217820 -0.286504 -0.077688 -0.174408 0.052223 -0.209309 -0.109563 -0.179947 -0.170843 0.248701 0.334917 -0.190838 -0.199715 -0.075624 0.101733 0.114874 0.096626 0.105626 0.089358 0.090893 0.100117 0.104866 0.096455 0.114410 0.076223 0.098777 0.098265 0.123898 0.126889 0.126269 0.132215 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 S F F O O N 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 15.9593 9.1950 9.2033 8.2268 8.3118 7.1116 5.7006 6.1568 6.1115 5.7822 6.2865 6.0777 6.1744 5.9478 6.2093 6.1096 6.1799 6.1708 5.7513 5.6651 6.1908 6.1997 6.0756 0.8983 0.8851 0.9034 0.8944 0.9106 0.9091 0.8999 0.8951 0.9035 0.8856 0.9238 0.9012 0.9017 0.8761 0.8731 0.8737 0.8678 16.0000 9.0000 9.0000 8.0000 8.0000 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 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 0.0407 -0.1950 -0.2033 -0.2268 -0.3118 -0.1116 0.2994 -0.1568 -0.1115 0.2178 -0.2865 -0.0777 -0.1744 0.0522 -0.2093 -0.1096 -0.1799 -0.1708 0.2487 0.3349 -0.1908 -0.1997 -0.0756 0.1017 0.1149 0.0966 0.1056 0.0894 0.0909 0.1001 0.1049 0.0965 0.1144 0.0762 0.0988 0.0983 0.1239 0.1269 0.1263 0.1322 2.7804 1.1046 1.0900 2.0360 1.9806 2.9595 3.9269 3.9106 4.0716 3.5506 3.9333 3.6881 3.8880 3.9207 3.5640 3.9644 3.9341 4.0471 3.9509 3.8493 3.9799 3.9696 3.8807 1.0123 1.0215 1.0048 0.9913 1.0117 1.0106 1.0134 0.9905 1.0122 1.0109 1.0026 1.0074 1.0073 1.0101 1.0090 1.0082 0.9966 2.7804 1.1046 1.0900 2.0360 1.9806 2.9595 3.9269 3.9106 4.0716 3.5506 3.9333 3.6881 3.8880 3.9207 3.5640 3.9644 3.9341 4.0471 3.9509 3.8493 3.9799 3.9696 3.8807 1.0123 1.0215 1.0048 0.9913 1.0117 1.0106 1.0134 0.9905 1.0122 1.0109 1.0026 1.0074 1.0073 1.0101 1.0090 1.0082 0.9966 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.1212 1.2921 0.1022 1.3208 1.0487 1.0238 0.9238 0.9454 0.9694 1.0065 1.8395 0.9339 1.0215 0.9089 0.9322 0.9886 1.0155 0.9712 0.9585 0.9016 -0.1083 0.9873 0.9961 0.9870 1.5283 1.2901 0.9597 0.9177 0.9692 1.0262 1.3017 1.3118 1.6612 0.9724 0.9960 0.9786 0.9785 0.9592 1.4880 1.4503 1.4002 0.9749 1.4046 0.9789 0.9681 0 9 0 11 0 12 0 17 1 18 2 19 3 5 3 6 4 8 4 13 5 9 6 7 6 8 6 10 7 9 7 23 7 24 8 25 8 26 9 11 9 12 10 27 10 28 10 29 11 12 12 15 12 16 13 14 13 30 13 31 14 18 14 19 15 17 15 32 16 33 16 34 16 35 17 36 18 20 19 21 20 22 20 37 21 22 21 38 22 39 -0.019998458 -1461.193864776200 6.65101 -6.49868 0.15234 7.06168 -7.87465 -0.81297 8.94594 -9.74437 -0.79843 1.14961 2.92209