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:3.0286,1.1045,-.9842;-.5109,-.5752,-2.2958;-3.9354,-2.4273,.302;-.5895,2.0162,2.1474;-1.8034,.6331,.0548;.5577,1.2947,2.0709;-.8834,2.6543,.8879;.3717,2.4058,.0443;-2.1073,1.9735,.2937;1.119,1.4647,.9387;-1.1631,4.1229,1.1513;2.3658,.827,.585;3.1646,-.01,1.3291;-2.7585,-.0407,-.7183;-2.2483,-1.4263,-.9799;4.3148,-.4093,.5989;2.8766,-.4549,2.7252;4.3758,.1135,-.656;-1.1064,-1.6354,-1.744;-2.8339,-2.5629,-.4437;-.5689,-2.8847,-1.9756;-2.34,-3.8373,-.6502;-1.1983,-3.9869,-1.4184;.9479,3.3191,-.1319;.1535,1.9623,-.9292;-2.3795,2.4955,-.638;-2.9604,2.0761,.9812;-2.0153,4.2527,1.8191;-.2997,4.6004,1.6138;-1.3797,4.6493,.2209;-2.9267,.481,-1.6719;-3.7283,-.0794,-.2095;5.0713,-1.0671,1.0037;3.6728,-1.0997,3.0949;2.7781,.3926,3.4033;1.9355,-1.0018,2.7828;5.1414,-.0375,-1.3999;.3246,-2.9863,-2.5753;-2.8409,-4.6882,-.2105;-.7931,-4.9751,-1.5867; 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 2132.1506470196 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 1.065e-05 Time for diagonalization 0.382 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.211 sec Total time needed 0.597 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:3.0286,1.1045,-.9842;-.5109,-.5752,-2.2958;-3.9354,-2.4273,.302;-.5895,2.0162,2.1474;-1.8034,.6331,.0548;.5577,1.2947,2.0709;-.8834,2.6543,.8879;.3717,2.4058,.0443;-2.1073,1.9735,.2937;1.119,1.4647,.9387;-1.1631,4.1229,1.1513;2.3658,.827,.585;3.1646,-.01,1.3291;-2.7585,-.0407,-.7183;-2.2483,-1.4263,-.9799;4.3148,-.4093,.5989;2.8766,-.4549,2.7252;4.3758,.1135,-.656;-1.1064,-1.6354,-1.744;-2.8339,-2.5629,-.4437;-.5689,-2.8847,-1.9756;-2.34,-3.8373,-.6502;-1.1983,-3.9869,-1.4184;.9479,3.3191,-.1319;.1535,1.9623,-.9292;-2.3795,2.4955,-.638;-2.9604,2.0761,.9812;-2.0153,4.2527,1.8191;-.2997,4.6004,1.6138;-1.3797,4.6493,.2209;-2.9267,.481,-1.6719;-3.7283,-.0794,-.2095;5.0713,-1.0671,1.0037;3.6728,-1.0997,3.0949;2.7781,.3926,3.4033;1.9355,-1.0018,2.7828;5.1414,-.0375,-1.3999;.3246,-2.9863,-2.5753;-2.8409,-4.6882,-.2105;-.7931,-4.9751,-1.5867; 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:3.0286,1.1045,-.9842;-.5109,-.5752,-2.2958;-3.9354,-2.4273,.302;-.5895,2.0162,2.1474;-1.8034,.6331,.0548;.5577,1.2947,2.0709;-.8834,2.6543,.8879;.3717,2.4058,.0443;-2.1073,1.9735,.2937;1.119,1.4647,.9387;-1.1631,4.1229,1.1513;2.3658,.827,.585;3.1646,-.01,1.3291;-2.7585,-.0407,-.7183;-2.2483,-1.4263,-.9799;4.3148,-.4093,.5989;2.8766,-.4549,2.7252;4.3758,.1135,-.656;-1.1064,-1.6354,-1.744;-2.8339,-2.5629,-.4437;-.5689,-2.8847,-1.9756;-2.34,-3.8373,-.6502;-1.1983,-3.9869,-1.4184;.9479,3.3191,-.1319;.1535,1.9623,-.9292;-2.3795,2.4955,-.638;-2.9604,2.0761,.9812;-2.0153,4.2527,1.8191;-.2997,4.6004,1.6138;-1.3797,4.6493,.2209;-2.9267,.481,-1.6719;-3.7283,-.0794,-.2095;5.0713,-1.0671,1.0037;3.6728,-1.0997,3.0949;2.7781,.3926,3.4033;1.9355,-1.0018,2.7828;5.1414,-.0375,-1.3999;.3246,-2.9863,-2.5753;-2.8409,-4.6882,-.2105;-.7931,-4.9751,-1.5867; -1461.17180920 2132.15064702 -3593.32245622 -6242.19200409 2648.86954787 -2917.36377494 1456.19196574 2.00341977 88.000141105955 88.000141105955 176.000282211909 -118.608912776498 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 -2421.1423 -674.9712 -674.9551 -524.2142 -523.7143 -393.4654 -282.4041 -282.3789 -281.5075 -281.4126 -281.0970 -280.7186 -280.4655 -280.3751 -280.3633 -280.3354 -280.0306 -280.0195 -279.9993 -279.9680 -279.6799 -279.6300 -279.2192 -219.6508 -163.9507 -163.8362 -163.7985 -36.9103 -36.8878 -33.3443 -31.9475 -27.5970 -27.2723 -26.5536 -25.6187 -24.7511 -23.9999 -23.8876 -23.0388 -22.7178 -22.4567 -21.3598 -21.1946 -20.3490 -19.8675 -19.7560 -19.0179 -18.3743 -18.1345 -17.6620 -17.1554 -16.8571 -16.5820 -16.3245 -16.2319 -16.1469 -15.9854 -15.8191 -15.7240 -15.5583 -15.0271 -14.8618 -14.5302 -14.2523 -14.1210 -14.0000 -13.7922 -13.6327 -13.4968 -13.1415 -13.0185 -12.9222 -12.9078 -12.7644 -12.7162 -12.6859 -12.3072 -12.1692 -11.9745 -11.7093 -11.6323 -10.2574 -10.0334 -9.8147 -9.5499 -9.2808 -9.0217 -7.8530 0.8866 1.2707 1.7766 2.8309 2.8873 2.9309 3.4122 3.6961 3.7488 4.0619 4.0883 4.2798 4.3643 4.5380 4.6513 4.6670 4.9182 5.1099 5.2259 5.3169 5.4165 5.5146 5.6143 5.6911 5.8575 6.0667 6.1279 6.1974 6.3117 6.4032 6.6317 6.6776 6.7096 6.9224 7.1833 7.3260 7.4784 7.6175 7.6423 7.9479 8.0012 8.1406 8.2184 8.3905 8.5487 8.6642 8.7777 8.8821 9.1131 9.2142 9.3278 9.3477 9.4350 9.7009 9.8763 10.0814 10.1784 10.3448 10.4925 10.7103 10.8425 10.9041 10.9706 11.0881 11.2202 11.3815 11.4414 11.5474 11.6191 11.7101 11.7618 12.0079 12.1234 12.1687 12.3028 12.4205 12.5397 12.6358 12.7069 12.8553 12.9329 13.0996 13.1790 13.2775 13.4526 13.4774 13.6224 13.7388 13.8165 13.9572 14.0165 14.1350 14.1902 14.3402 14.4089 14.5825 14.6020 14.7483 14.7830 14.8854 14.9775 15.1272 15.1533 15.3746 15.4055 15.5827 15.7121 15.7660 15.8330 16.0469 16.0657 16.3337 16.4186 16.4490 16.5286 16.8230 16.9171 17.1609 17.3369 17.4315 17.7560 17.8347 17.9567 18.1276 18.1767 18.5639 18.6975 18.7710 18.9631 19.2737 19.3646 19.5631 19.8630 20.0590 20.2807 20.3941 20.5309 20.5466 20.7441 21.0026 21.1340 21.1911 21.3318 21.5513 21.6335 21.7760 21.9806 22.1383 22.2716 22.4271 22.6581 22.9985 23.3244 23.3502 23.6879 23.7636 23.8710 23.9957 24.3888 24.5736 24.8123 24.8735 24.9710 25.1640 25.2451 25.3887 25.5178 25.6759 25.9108 26.0135 26.1911 26.3547 26.5506 26.7502 26.8403 27.0255 27.1512 27.2513 27.3380 27.5374 27.8208 27.9526 28.2427 28.3024 28.3623 28.5924 28.7046 28.7621 28.8722 28.9836 29.2233 29.2724 29.3180 29.5981 29.8292 29.9221 30.2425 30.2942 30.3715 30.5034 30.6553 30.6983 31.0788 31.2299 31.4863 31.6097 31.7746 31.7923 31.8692 31.9530 32.1509 32.2173 32.6659 32.7964 32.9755 33.1606 33.2461 33.4007 33.8487 33.8846 33.9325 33.9955 34.2540 34.2745 34.7281 34.8535 35.0435 35.0733 35.2557 35.4809 35.6909 35.9025 36.0742 36.1038 36.3581 36.5106 36.6808 36.7197 36.7881 37.0331 37.4632 37.5889 37.6902 37.7649 37.9352 38.0293 38.2103 38.4104 38.7073 38.8487 38.9563 39.0747 39.2135 39.3588 39.7275 39.8959 40.0144 40.1250 40.2608 40.4509 40.5842 40.8387 41.0644 41.1900 41.2514 41.4241 41.6035 41.6321 41.7391 41.8451 42.1005 42.1849 42.2838 42.7229 42.8723 42.9835 43.0415 43.1023 43.3305 43.4775 43.7743 43.8859 44.1695 44.3559 44.4917 44.7560 44.7947 44.8733 45.0964 45.1217 45.3199 45.4584 45.7275 45.7770 46.0491 46.4088 46.5845 46.6690 46.8308 46.9408 47.1677 47.2432 47.3754 47.5903 47.8726 48.0338 48.1805 48.6545 48.7964 48.8206 49.4833 49.7256 49.8648 49.8886 50.6824 50.9801 51.0211 51.3681 51.5068 51.7947 51.8145 52.1218 52.3438 52.6520 52.8516 53.0678 53.4466 53.6196 53.9213 54.1818 54.4410 55.1522 55.5085 55.5705 55.5875 55.8894 56.0207 56.1549 56.6577 56.8374 57.0405 57.3358 57.4594 57.7239 58.1340 58.4704 58.8195 58.8743 59.1233 59.4695 59.6668 59.7613 60.0297 60.1726 60.4274 60.6083 60.7557 61.3016 61.4964 61.6043 62.0368 62.1825 62.8057 62.8266 62.9291 63.4598 63.5655 63.9224 63.9832 64.1461 64.7336 64.8599 64.9543 65.2385 65.6827 65.7417 66.0773 66.4463 66.9128 67.0947 67.3818 67.5450 67.8682 68.0507 68.6328 68.9605 69.4052 69.6121 69.8689 70.3826 70.6478 70.7953 70.9739 71.0626 71.2754 71.8411 72.2344 72.3648 72.7102 72.9526 73.0512 73.2079 73.4954 73.5201 73.8610 74.0078 74.2704 74.5353 74.8348 75.0921 75.2209 75.6739 75.7836 76.2271 76.2572 76.5195 76.6720 76.7589 77.1042 77.2076 77.3286 77.7530 77.9814 78.0760 78.3612 78.5379 78.6930 78.8125 79.1022 79.1319 79.2764 79.3822 79.7212 79.8109 79.9536 79.9804 80.2120 80.3013 80.4508 80.7292 80.8156 81.0276 81.2405 81.4737 81.5235 81.6984 81.7946 81.9905 82.0332 82.5208 82.6881 82.8637 83.0233 83.2844 83.4229 83.4379 83.7113 83.8038 84.0030 84.0911 84.3383 84.4279 84.4501 84.5563 84.7768 85.1076 85.2768 85.3785 85.5829 85.6896 85.7710 85.9077 86.0650 86.1353 86.3748 86.5724 86.7748 86.9429 87.0559 87.2944 87.4545 87.7289 87.8161 87.9012 88.1547 88.1974 88.4660 88.5372 88.6321 88.8224 88.9047 89.0347 89.2935 89.3482 89.4051 89.5996 89.6793 89.8596 90.0282 90.1848 90.4981 90.6439 90.7344 90.9045 91.0332 91.1570 91.2239 91.5621 91.9461 92.0541 92.2682 92.5587 92.6350 92.7811 92.9386 93.4042 93.4775 93.7058 93.7683 93.9257 94.0122 94.0518 94.2523 94.3919 94.5074 94.7633 94.9728 95.0956 95.1031 95.2368 95.5196 95.6404 95.6893 96.2936 96.4484 96.5039 96.6463 96.8374 96.9713 97.0862 97.3113 97.3274 97.4512 97.6098 98.0813 98.1924 98.3394 98.4661 98.6968 98.8055 98.9543 99.0295 99.3386 99.6639 99.7926 99.8976 99.9486 100.1020 100.4796 100.6342 100.7686 100.8949 101.1280 101.2168 101.5027 101.7347 101.8288 102.0464 102.1537 102.4653 102.6333 102.9642 103.0376 103.1623 103.4143 103.6683 103.8348 104.0668 104.2266 104.2856 104.5759 104.9385 104.9574 105.2457 105.3105 105.4500 105.6166 105.7683 105.9511 105.9657 106.2430 106.5303 106.9627 107.1106 107.2525 107.4872 107.6491 107.9547 108.1629 108.6684 108.8243 109.0416 109.1673 109.4104 109.5097 109.5580 109.8111 109.9091 110.0757 110.3280 110.7947 110.9105 111.2307 111.3140 111.3704 111.7185 111.9403 111.9819 112.0274 112.1676 112.5550 112.6317 112.8985 113.1208 113.2961 113.6741 113.8843 114.0094 114.4259 114.6699 114.7693 114.9767 115.0666 115.2436 115.3759 115.4300 115.6708 115.8280 115.9326 116.2589 116.3316 116.5311 116.5353 116.6981 117.2277 117.3660 117.4377 117.5622 117.8441 117.9538 118.0908 118.1569 118.2049 118.3240 118.5586 118.8377 118.9235 119.2703 119.3192 119.6534 119.6959 119.9710 120.1669 120.6739 121.0011 121.2048 121.3118 121.6096 121.8311 122.0152 122.5064 122.7565 122.8856 123.1336 123.6732 123.9130 124.0756 124.3799 124.6121 124.9397 125.2915 125.3308 125.9959 126.3057 126.5263 126.7593 127.0511 127.4843 127.6094 128.3478 128.7718 129.0069 129.2725 129.4659 129.8724 130.0325 130.1459 130.3331 130.4803 130.6081 130.9705 131.3129 131.4514 132.0796 132.6791 132.8085 133.1064 133.2147 133.3232 133.4947 133.7437 134.0109 134.4204 134.6556 134.8377 134.9583 135.2015 135.3800 135.9283 136.0388 136.2155 136.3908 136.5590 136.8812 137.4141 137.4443 137.8439 138.7737 139.0633 139.8699 140.4632 140.7537 141.0345 141.2572 141.7828 142.0576 142.3565 142.9967 143.2687 143.7476 143.8711 144.3081 144.5042 144.6233 145.0034 145.1593 145.3228 145.6986 146.0554 146.3696 146.5097 146.6895 146.7447 147.1478 147.8270 147.9453 148.6901 148.8130 149.3797 149.4678 149.6741 149.7467 149.8808 150.0276 150.4982 150.6528 150.9156 151.0157 151.4578 151.5968 151.7372 152.4163 152.6688 152.7035 153.1201 153.6672 154.1672 154.4143 155.4992 155.8423 155.9985 156.3346 156.5379 156.7061 156.9695 157.5818 158.1547 158.4762 158.7180 159.0646 159.2788 159.8383 160.0358 160.6522 162.6925 163.1710 163.4799 166.1315 166.3957 168.0785 168.7618 169.1456 170.0589 171.9823 175.5634 175.9706 176.8110 179.7540 186.2057 186.9789 187.3372 188.9554 189.2999 189.4111 189.5829 189.8089 190.1803 190.7517 191.2893 192.6334 192.9940 194.0349 194.6383 195.1504 195.7990 195.8899 196.0879 199.4593 200.5305 202.9508 204.7181 205.1859 205.8320 206.9353 207.1587 210.2363 212.6434 215.2488 229.7205 230.3467 235.4868 235.9367 241.0407 241.5579 245.2885 247.7190 248.0338 248.8061 249.0701 261.8075 262.6852 564.0516 612.0282 615.1877 623.7526 629.4401 630.2482 631.1793 634.1280 634.9807 635.3643 637.2307 638.9205 641.5547 643.0278 645.3536 648.1562 649.4552 654.8359 882.1807 1211.8953 1215.9797 1562.5283 1565.2119 -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 0.034250 -0.202113 -0.202604 -0.220872 -0.285618 -0.096975 0.259756 -0.163503 -0.070365 0.264175 -0.293061 -0.077184 -0.185129 0.066722 -0.191040 -0.107870 -0.183827 -0.175539 0.283325 0.309874 -0.196358 -0.204892 -0.073915 0.106345 0.104153 0.072331 0.089776 0.098259 0.098356 0.086536 0.086503 0.081731 0.113939 0.074979 0.097320 0.102038 0.122561 0.124726 0.123127 0.130084 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 15.9657 9.2021 9.2026 8.2209 8.2856 7.0970 5.7402 6.1635 6.0704 5.7358 6.2931 6.0772 6.1851 5.9333 6.1910 6.1079 6.1838 6.1755 5.7167 5.6901 6.1964 6.2049 6.0739 0.8937 0.8958 0.9277 0.9102 0.9017 0.9016 0.9135 0.9135 0.9183 0.8861 0.9250 0.9027 0.8980 0.8774 0.8753 0.8769 0.8699 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 0.0343 -0.2021 -0.2026 -0.2209 -0.2856 -0.0970 0.2598 -0.1635 -0.0704 0.2642 -0.2931 -0.0772 -0.1851 0.0667 -0.1910 -0.1079 -0.1838 -0.1755 0.2833 0.3099 -0.1964 -0.2049 -0.0739 0.1063 0.1042 0.0723 0.0898 0.0983 0.0984 0.0865 0.0865 0.0817 0.1139 0.0750 0.0973 0.1020 0.1226 0.1247 0.1231 0.1301 2.7734 1.0943 1.0960 2.0531 2.0140 2.9781 3.9107 3.9487 4.0339 3.5323 3.9680 3.6586 3.8980 3.9123 3.7317 3.9607 3.9350 4.0488 3.9209 3.9049 3.9908 3.9749 3.8815 1.0113 1.0183 0.9941 1.0041 1.0106 1.0086 1.0036 0.9922 1.0040 1.0107 1.0025 1.0075 1.0063 1.0103 1.0092 1.0093 0.9969 2.7734 1.0943 1.0960 2.0531 2.0140 2.9781 3.9107 3.9487 4.0339 3.5323 3.9680 3.6586 3.8980 3.9123 3.7317 3.9607 3.9350 4.0488 3.9209 3.9049 3.9908 3.9749 3.8815 1.0113 1.0183 0.9941 1.0041 1.0106 1.0086 1.0036 0.9922 1.0040 1.0107 1.0025 1.0075 1.0063 1.0103 1.0092 1.0093 0.9969 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.1204 1.2810 0.1073 1.3208 1.0228 1.0354 0.9412 0.9674 0.9888 0.9809 1.8508 0.9298 0.9890 0.9263 0.9471 1.0033 1.0064 0.9849 0.9714 0.8860 -0.1144 0.9917 0.9915 0.9889 1.5323 1.2904 0.9612 1.0055 0.9598 0.9685 1.3196 1.3283 1.6619 0.9722 0.9958 0.9779 0.9794 0.9596 1.4814 1.4612 1.4034 0.9748 1.4070 0.9793 0.9687 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 -0.019297712 -1461.191106909117 4.68129 -4.68713 -0.00584 10.45352 -10.50954 -0.05602 7.14102 -8.24045 -1.09944 1.10088 2.79821