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:2.9382,1.1816,-.7959;-.0798,-.1662,-2.0391;-3.2914,-2.663,.2642;-.7743,2.2392,2.1851;-1.8307,.7078,.1709;.2765,1.3772,2.0649;-1.0816,2.824,.904;.2023,2.6052,.103;-2.2392,2.0369,.2932;.8233,1.5125,.9217;-1.4609,4.2757,1.1132;1.8934,.6524,.4723;2.1996,-.6225,.8823;-2.5338,-.0956,-.736;-1.7278,-1.3525,-.8846;3.3056,-1.1458,.1592;1.4494,-1.3933,1.9179;3.8026,-.2897,-.7741;-.477,-1.3165,-1.4881;-2.102,-2.5704,-.3388;.3653,-2.4061,-1.5554;-1.3022,-3.6968,-.3876;-.0619,-3.6008,-.9965;.8443,3.4928,.0888;.0246,2.311,-.9313;-2.4848,2.4769,-.6861;-3.1332,2.1274,.927;-1.6931,4.7545,.1614;-2.3352,4.3694,1.7584;-.6416,4.8251,1.5756;-2.6389,.4047,-1.7084;-3.5464,-.3189,-.3835;3.7073,-2.1348,.3304;1.7093,-1.0695,2.9262;.3737,-1.2517,1.8134;1.6667,-2.4578,1.8353;4.6343,-.4472,-1.4419;1.3355,-2.3108,-2.0221;-1.6459,-4.6223,.0527;.5812,-4.4692,-1.0361; 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 2241.4409723117 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 9.016e-06 Time for diagonalization 0.388 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.212 sec Total time needed 0.605 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:2.9382,1.1816,-.7959;-.0798,-.1662,-2.0391;-3.2914,-2.663,.2642;-.7743,2.2392,2.1851;-1.8307,.7078,.1709;.2765,1.3772,2.0649;-1.0816,2.824,.904;.2023,2.6052,.103;-2.2392,2.0369,.2932;.8233,1.5125,.9217;-1.4609,4.2757,1.1132;1.8934,.6524,.4723;2.1996,-.6225,.8823;-2.5338,-.0956,-.736;-1.7278,-1.3525,-.8846;3.3056,-1.1458,.1592;1.4494,-1.3933,1.9179;3.8026,-.2897,-.7741;-.477,-1.3165,-1.4881;-2.102,-2.5704,-.3388;.3653,-2.4061,-1.5554;-1.3022,-3.6968,-.3876;-.0619,-3.6008,-.9965;.8443,3.4928,.0888;.0246,2.311,-.9313;-2.4848,2.4769,-.6861;-3.1332,2.1274,.927;-1.6931,4.7545,.1614;-2.3352,4.3694,1.7584;-.6416,4.8251,1.5756;-2.6389,.4047,-1.7084;-3.5464,-.3189,-.3835;3.7073,-2.1348,.3304;1.7093,-1.0695,2.9262;.3737,-1.2517,1.8134;1.6667,-2.4578,1.8353;4.6343,-.4472,-1.4419;1.3355,-2.3108,-2.0221;-1.6459,-4.6223,.0527;.5812,-4.4692,-1.0361; 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:2.9382,1.1816,-.7959;-.0798,-.1662,-2.0391;-3.2914,-2.663,.2642;-.7743,2.2392,2.1851;-1.8307,.7078,.1709;.2765,1.3772,2.0649;-1.0816,2.824,.904;.2023,2.6052,.103;-2.2392,2.0369,.2932;.8233,1.5125,.9217;-1.4609,4.2757,1.1132;1.8934,.6524,.4723;2.1996,-.6225,.8823;-2.5338,-.0956,-.736;-1.7278,-1.3525,-.8846;3.3056,-1.1458,.1592;1.4494,-1.3933,1.9179;3.8026,-.2897,-.7741;-.477,-1.3165,-1.4881;-2.102,-2.5704,-.3388;.3653,-2.4061,-1.5554;-1.3022,-3.6968,-.3876;-.0619,-3.6008,-.9965;.8443,3.4928,.0888;.0246,2.311,-.9313;-2.4848,2.4769,-.6861;-3.1332,2.1274,.927;-1.6931,4.7545,.1614;-2.3352,4.3694,1.7584;-.6416,4.8251,1.5756;-2.6389,.4047,-1.7084;-3.5464,-.3189,-.3835;3.7073,-2.1348,.3304;1.7093,-1.0695,2.9262;.3737,-1.2517,1.8134;1.6667,-2.4578,1.8353;4.6343,-.4472,-1.4419;1.3355,-2.3108,-2.0221;-1.6459,-4.6223,.0527;.5812,-4.4692,-1.0361; -1461.16782219 2241.44097231 -3702.60879451 -6460.76359093 2758.15479643 -2917.37062649 1456.20280430 2.00340956 88.000092987724 88.000092987724 176.000185975447 -118.612024606767 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 -2421.1395 -674.9782 -674.9718 -524.1907 -523.6969 -393.4182 -282.4048 -282.3690 -281.5068 -281.4381 -281.1174 -280.6830 -280.4583 -280.4248 -280.3578 -280.3418 -280.0434 -280.0054 -279.9863 -279.9764 -279.7131 -279.6520 -279.1982 -219.6485 -163.9490 -163.8344 -163.7949 -36.9186 -36.9011 -33.2987 -31.9212 -27.5947 -27.2741 -26.5362 -25.6064 -24.7570 -23.9970 -23.8831 -23.0523 -22.7781 -22.4693 -21.3475 -21.1609 -20.3575 -19.8651 -19.7183 -18.9828 -18.3848 -18.1577 -17.6720 -17.2103 -16.8958 -16.5868 -16.3286 -16.2323 -16.2082 -15.9930 -15.8663 -15.7428 -15.5164 -15.0273 -14.8052 -14.5638 -14.2622 -14.1750 -13.9054 -13.7670 -13.6637 -13.5185 -13.2094 -13.0091 -12.9367 -12.8809 -12.8166 -12.6840 -12.5815 -12.2492 -12.1692 -11.9000 -11.7374 -11.6789 -10.2563 -10.1448 -9.6526 -9.5519 -9.3595 -8.9268 -7.9117 0.8969 1.2433 1.7802 2.7785 2.8231 2.9107 3.2898 3.4703 3.8020 3.9740 4.0943 4.2328 4.2832 4.4790 4.6502 4.7079 4.9763 5.0339 5.2114 5.3542 5.4007 5.4685 5.5529 5.7934 5.8383 6.0700 6.2077 6.2787 6.3493 6.4751 6.5568 6.6217 6.8548 6.9223 7.2434 7.3199 7.5427 7.6307 7.7444 7.9914 8.0573 8.2072 8.3925 8.5708 8.7107 8.8098 9.0066 9.0684 9.1297 9.3438 9.5342 9.6069 9.9861 10.0400 10.1196 10.4041 10.5221 10.6366 10.7289 10.7587 10.9336 10.9997 11.1881 11.2278 11.3661 11.4368 11.5759 11.6921 11.7960 11.9731 12.0324 12.1452 12.2138 12.3530 12.5295 12.6566 12.7589 12.9170 12.9860 13.0532 13.1413 13.3834 13.4955 13.5778 13.6473 13.7521 13.8809 14.0134 14.0857 14.2073 14.2494 14.3465 14.4643 14.6238 14.7255 14.7841 14.8164 14.9340 15.0690 15.1234 15.1769 15.3135 15.4371 15.6996 15.7310 15.8559 15.9517 16.0491 16.1235 16.2738 16.4772 16.5041 16.7643 16.8006 17.0283 17.2994 17.4111 17.6164 17.6396 17.8141 17.8716 18.1159 18.2412 18.3925 18.5292 18.7510 19.0066 19.1834 19.2322 19.8215 19.8577 20.0316 20.2130 20.4482 20.7464 20.8866 20.9659 21.1269 21.1922 21.3694 21.4015 21.5229 21.6728 21.9481 22.0009 22.2250 22.2992 22.6622 22.7921 22.9795 23.1981 23.3183 23.6429 23.7371 23.8408 24.0499 24.3539 24.4651 24.7059 24.9462 25.0280 25.2063 25.3030 25.3759 25.5430 25.7302 25.9824 26.0562 26.1036 26.3582 26.5061 26.6610 26.8533 27.0075 27.3708 27.4701 27.5331 27.8596 28.0623 28.1175 28.1379 28.3766 28.5264 28.7419 28.9143 29.0212 29.1723 29.2632 29.4673 29.6450 29.7045 29.8892 29.9631 30.1369 30.4183 30.5598 30.7393 30.9360 31.0415 31.0572 31.3304 31.5372 31.6448 31.8257 31.9874 32.1009 32.2777 32.4518 32.5795 32.6000 32.6395 32.8403 33.2174 33.4916 33.5930 33.7098 33.8065 33.8995 34.0147 34.2180 34.6380 34.6754 34.8888 35.0042 35.1161 35.3629 35.4823 35.7360 35.9232 36.0226 36.2056 36.3997 36.5570 36.7829 36.8468 37.0437 37.1078 37.2137 37.2893 37.6202 37.8329 37.8639 37.9733 38.1600 38.3349 38.4503 38.6822 38.8117 38.9584 39.2484 39.4464 39.6971 39.9587 40.0248 40.1619 40.2033 40.3170 40.4809 40.6407 40.7388 40.9870 41.0968 41.4289 41.4667 41.7047 41.7602 41.8821 42.0859 42.3285 42.5658 42.6150 42.8393 43.0137 43.2255 43.3268 43.5136 43.8431 44.0258 44.1228 44.2923 44.5808 44.6125 44.9237 44.9932 45.0645 45.1300 45.3419 45.4000 45.6184 45.6701 45.9729 46.1773 46.3416 46.5731 46.6506 46.7418 47.0953 47.2062 47.3762 47.5433 47.7615 47.9077 47.9834 48.0918 48.5359 48.7341 48.8593 49.2512 49.4572 49.5349 50.1773 50.3207 50.5387 50.7726 51.0822 51.2481 51.5349 51.7814 51.8805 52.0951 52.3016 52.5960 52.8203 52.9086 53.3415 53.7162 53.8988 54.3532 54.5818 54.7974 55.1909 55.3477 55.7867 55.9249 56.0881 56.2326 56.5368 56.7650 56.7960 57.0167 57.1956 57.7393 58.0446 58.2630 58.4059 58.7783 58.9122 59.3062 59.3909 59.4440 59.8845 60.0817 60.4470 60.5229 60.5406 61.0329 61.3353 61.4501 61.7811 62.0379 62.1347 62.4381 62.7423 63.0460 63.0928 63.4467 63.8820 63.9878 64.3569 64.4614 64.8872 65.1350 65.2871 65.5003 65.9563 66.2808 66.4040 66.7079 67.0009 67.2850 67.6674 67.7295 68.1108 68.1425 69.0817 69.1369 69.5049 69.6822 70.0595 70.2393 70.5488 70.9861 71.2347 71.6678 71.9771 72.2084 72.2543 72.5025 72.7963 73.0437 73.2934 73.4891 73.6751 73.8128 74.2703 74.3566 74.5426 74.9884 75.0622 75.3313 75.4254 75.8134 76.0243 76.4066 76.6212 76.7795 76.8424 77.0941 77.3436 77.4618 77.5734 77.9902 78.1114 78.3141 78.5536 78.6347 78.7147 78.8743 79.0444 79.2743 79.5466 79.6967 79.8172 79.9001 80.2674 80.4728 80.6492 80.6684 80.8693 80.9225 81.0704 81.4187 81.5536 81.7502 81.8165 82.0391 82.2486 82.4332 82.6518 82.7000 83.0032 83.1515 83.2480 83.5376 83.6678 83.8917 83.9225 84.0120 84.1855 84.4418 84.5990 84.7307 84.8183 85.1287 85.3509 85.6514 85.8052 85.8236 85.9705 86.1113 86.2235 86.4302 86.6662 86.7679 86.9290 87.0721 87.1666 87.3435 87.5199 87.5660 87.6986 87.9100 87.9229 88.2535 88.4051 88.6110 88.7690 88.8733 88.9297 89.2222 89.3023 89.5553 89.6632 89.8879 89.9088 90.0683 90.2914 90.4716 90.6720 90.9303 91.0965 91.1348 91.3238 91.4055 91.4761 91.8401 92.2835 92.3578 92.4214 92.5363 92.7622 93.0300 93.2143 93.4652 93.5746 93.6817 93.7435 93.8722 94.0068 94.1320 94.3494 94.5083 94.5770 94.8979 95.0863 95.2015 95.3055 95.3598 95.5449 95.8668 96.0855 96.2018 96.2943 96.4750 96.5901 96.6301 96.9143 97.0482 97.3008 97.4671 97.5854 97.5957 97.8641 97.9509 98.2995 98.4896 98.6903 98.7362 98.9482 99.1871 99.3092 99.3617 99.4963 99.5739 99.8283 100.0724 100.2905 100.4195 100.5752 101.0537 101.1390 101.2196 101.3934 101.6109 101.8198 101.9730 102.1651 102.2000 102.3665 102.4987 103.0411 103.1898 103.4816 103.6369 103.6604 103.8485 104.0323 104.1045 104.4759 104.5485 104.6569 104.7467 104.9032 105.3257 105.4936 105.6746 105.8551 105.9555 106.0018 106.3371 106.6321 106.8346 107.1518 107.3780 107.7051 107.8997 108.0950 108.1937 108.5984 108.7032 108.9674 109.2037 109.5113 109.5908 109.7034 109.9114 110.0029 110.1557 110.4795 110.7392 111.0517 111.1308 111.2373 111.3543 111.5944 111.6934 111.8281 112.1453 112.3025 112.3832 112.7731 113.1136 113.2584 113.3089 113.6326 113.7557 114.0645 114.4195 114.6397 114.8057 114.9228 115.0461 115.2024 115.3550 115.5817 115.7050 116.0632 116.1404 116.4964 116.5944 116.6726 116.7685 117.0247 117.0745 117.2816 117.6311 117.7009 117.8437 118.0415 118.2114 118.2903 118.4941 118.6123 118.8551 118.9070 119.0868 119.3533 119.6172 119.8789 119.9451 120.3674 120.6234 120.6939 120.9167 121.0594 121.4400 121.5692 121.8814 122.0807 122.1442 122.6748 122.9799 123.2244 123.3596 123.4719 123.8391 124.1569 124.2508 124.7077 125.1156 125.3992 125.4817 126.0806 126.3619 126.4207 127.0766 127.3340 127.7091 128.2133 128.5157 128.7781 128.8755 129.5108 129.5900 129.9296 130.1909 130.4039 130.4969 130.7562 130.8046 131.0295 131.3185 131.9326 132.0559 132.3778 132.7487 133.2841 133.4372 133.5358 133.8031 133.8276 134.0434 134.4353 134.6715 134.7605 134.9074 135.1080 135.3387 135.8897 136.2013 136.4406 136.6248 136.9449 137.0151 137.3545 137.6088 138.1800 138.7964 138.9999 139.4660 139.9961 140.6609 140.9325 141.3776 141.8373 142.2889 142.3882 142.7419 142.7710 143.3095 143.5685 144.2962 144.3542 144.7330 145.2354 145.3575 145.5350 145.7505 146.0154 146.1410 146.5954 146.9161 147.0143 147.1200 147.7326 147.8959 148.7152 148.9820 149.3066 149.4780 149.6659 149.8854 150.0278 150.4182 150.6045 150.7807 151.0781 151.2850 151.6013 151.8255 152.0561 152.5691 152.8211 153.0914 153.2876 153.8934 154.2666 154.6622 155.3666 155.7673 156.0229 156.2355 156.4423 156.7043 157.4059 157.8833 158.0814 158.6186 158.9173 159.1840 159.5440 159.7240 160.1558 160.5429 162.4643 162.7346 163.4524 166.2194 166.3904 167.9048 168.6461 168.8549 170.6882 172.5362 175.7603 176.2216 176.8769 178.8181 186.8681 187.2849 188.1009 188.9613 189.0232 189.3960 189.5268 189.8132 190.2092 190.8539 191.1822 192.6699 193.0776 194.0328 194.5405 195.2429 195.8072 195.9348 196.2928 199.5384 200.6272 202.6558 204.5166 205.2740 205.9135 206.7885 207.0725 210.2645 212.6215 214.8542 229.8510 230.7274 235.6776 236.2303 241.1551 242.0451 245.9710 247.8317 248.1232 249.1493 249.4937 261.8275 262.6487 563.2505 613.8205 617.5087 623.2146 629.3401 630.6206 631.6462 634.3409 635.3142 635.8300 637.9720 639.9093 641.5029 642.8957 644.7281 648.1316 649.5349 655.0129 882.3335 1213.6280 1215.2139 1563.0012 1566.9023 -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 0.040393 -0.203087 -0.202372 -0.224502 -0.282849 -0.079581 0.292540 -0.179510 -0.086748 0.158682 -0.281138 0.023209 -0.182257 0.046987 -0.187007 -0.158367 -0.209804 -0.157798 0.280969 0.311998 -0.176222 -0.190463 -0.093429 0.107501 0.105273 0.071416 0.090824 0.087197 0.098373 0.093960 0.088983 0.084823 0.117340 0.118170 0.098767 0.075553 0.125370 0.124088 0.123681 0.129035 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 15.9596 9.2031 9.2024 8.2245 8.2828 7.0796 5.7075 6.1795 6.0867 5.8413 6.2811 5.9768 6.1823 5.9530 6.1870 6.1584 6.2098 6.1578 5.7190 5.6880 6.1762 6.1905 6.0934 0.8925 0.8947 0.9286 0.9092 0.9128 0.9016 0.9060 0.9110 0.9152 0.8827 0.8818 0.9012 0.9244 0.8746 0.8759 0.8763 0.8710 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 0.0404 -0.2031 -0.2024 -0.2245 -0.2828 -0.0796 0.2925 -0.1795 -0.0867 0.1587 -0.2811 0.0232 -0.1823 0.0470 -0.1870 -0.1584 -0.2098 -0.1578 0.2810 0.3120 -0.1762 -0.1905 -0.0934 0.1075 0.1053 0.0714 0.0908 0.0872 0.0984 0.0940 0.0890 0.0848 0.1173 0.1182 0.0988 0.0756 0.1254 0.1241 0.1237 0.1290 2.7634 1.0935 1.0966 2.0495 2.0149 2.9490 3.8958 3.9474 4.0377 3.6628 3.9383 3.6294 3.8576 3.9403 3.7055 3.9632 3.9396 4.0371 3.8740 3.9113 3.9225 3.9575 3.8683 1.0107 1.0191 0.9964 1.0047 1.0030 1.0104 1.0124 0.9943 1.0012 1.0106 1.0038 1.0119 1.0015 1.0082 1.0106 1.0077 0.9978 2.7634 1.0935 1.0966 2.0495 2.0149 2.9490 3.8958 3.9474 4.0377 3.6628 3.9383 3.6294 3.8576 3.9403 3.7055 3.9632 3.9396 4.0371 3.8740 3.9113 3.9225 3.9575 3.8683 1.0107 1.0191 0.9964 1.0047 1.0030 1.0104 1.0124 0.9943 1.0012 1.0106 1.0038 1.0119 1.0015 1.0082 1.0106 1.0077 0.9978 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.2532 1.3102 1.0132 1.0386 0.9191 0.9726 0.9839 0.9953 1.8507 0.9463 0.9852 0.9113 0.9458 0.9943 1.0095 0.9903 0.9721 0.9071 -0.1080 0.9900 0.9915 0.9942 1.5432 1.2526 0.9625 1.0119 0.9705 0.9666 1.3195 1.3349 1.6764 0.9857 0.9762 0.9860 0.9949 0.9581 1.4341 1.4622 1.3900 0.9874 1.3994 0.9807 0.9763 0 11 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 -0.024773942 -1461.192596135078 -0.11384 0.08143 -0.03242 7.91482 -8.04345 -0.12863 4.52417 -5.76779 -1.24362 1.25067 3.17895