Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S P O O O 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 1 2 3 3 3 4 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 6 6 6 6 6 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-4.469,1.7986,.4073;2.0364,-.5056,.4116;.5957,-1.2485,.2671;1.9481,.5896,-.7606;2.3722,.0322,1.742;3.008,-1.7211,-.1166;4.3823,-1.8866,.3496;5.3682,-1.0411,-.448;4.7453,-3.364,.3112;-.568,-.5298,.322;-2.6276,.0978,-.7773;-1.4196,-.5883,-.7706;1.9044,2.0027,-.5329;-.8993,.223,1.4378;-2.9654,.8597,.3491;-2.0995,.9157,1.4345;-3.5252,.0176,-1.9754;.6292,2.5929,-1.0909;-5.6291,.5241,.9699;4.3977,-1.5549,1.3888;2.8137,-2.1164,-1.0255;5.1211,.0185,-.3821;6.3852,-1.1697,-.0754;5.364,-1.3222,-1.5034;4.7379,-3.748,-.7121;4.0435,-3.9534,.8998;5.7466,-3.5256,.7103;-1.1285,-1.1782,-1.6308;2.0014,2.219,.5322;2.7736,2.4315,-1.0362;-.2372,.2647,2.2919;-2.3735,1.5142,2.2933;-3.0512,-.538,-2.7833;-4.4646,-.4849,-1.7398;-3.7842,1.0087,-2.3459;.519,2.3707,-2.1519;-.2514,2.2203,-.569;.6515,3.6774,-.9771;-6.6077,.9944,1.0534;-5.3412,.1366,1.9448;-5.7007,-.2981,.2602; 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 1177 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 919 ENuc 1828.0382937413 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 5.340e-06 Time for diagonalization 0.273 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.188 sec Total time needed 0.469 sec 16 15 8 8 8 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 1 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-4.469,1.7986,.4073;2.0364,-.5056,.4116;.5957,-1.2485,.2671;1.9481,.5896,-.7606;2.3722,.0322,1.742;3.008,-1.7211,-.1166;4.3823,-1.8866,.3496;5.3682,-1.0411,-.448;4.7453,-3.364,.3112;-.568,-.5298,.322;-2.6276,.0978,-.7773;-1.4196,-.5883,-.7706;1.9044,2.0027,-.5329;-.8993,.223,1.4378;-2.9654,.8597,.3491;-2.0995,.9157,1.4345;-3.5252,.0176,-1.9754;.6292,2.5929,-1.0909;-5.6291,.5241,.9699;4.3977,-1.5549,1.3888;2.8137,-2.1164,-1.0255;5.1211,.0185,-.3821;6.3852,-1.1697,-.0754;5.364,-1.3222,-1.5034;4.7379,-3.748,-.7121;4.0435,-3.9534,.8998;5.7466,-3.5256,.7103;-1.1285,-1.1782,-1.6308;2.0014,2.219,.5322;2.7736,2.4315,-1.0362;-.2372,.2647,2.2919;-2.3735,1.5142,2.2933;-3.0512,-.538,-2.7833;-4.4646,-.4849,-1.7398;-3.7842,1.0087,-2.3459;.519,2.3707,-2.1519;-.2514,2.2203,-.569;.6515,3.6774,-.9771;-6.6077,.9944,1.0534;-5.3412,.1366,1.9448;-5.7007,-.2981,.2602; 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 4 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-4.469,1.7986,.4073;2.0364,-.5056,.4116;.5957,-1.2485,.2671;1.9481,.5896,-.7606;2.3722,.0322,1.742;3.008,-1.7211,-.1166;4.3823,-1.8866,.3496;5.3682,-1.0411,-.448;4.7453,-3.364,.3112;-.568,-.5298,.322;-2.6276,.0978,-.7773;-1.4196,-.5883,-.7706;1.9044,2.0027,-.5329;-.8993,.223,1.4378;-2.9654,.8597,.3491;-2.0995,.9157,1.4345;-3.5252,.0176,-1.9754;.6292,2.5929,-1.0909;-5.6291,.5241,.9699;4.3977,-1.5549,1.3888;2.8137,-2.1164,-1.0255;5.1211,.0185,-.3821;6.3852,-1.1697,-.0754;5.364,-1.3222,-1.5034;4.7379,-3.748,-.7121;4.0435,-3.9534,.8998;5.7466,-3.5256,.7103;-1.1285,-1.1782,-1.6308;2.0014,2.219,.5322;2.7736,2.4315,-1.0362;-.2372,.2647,2.2919;-2.3735,1.5142,2.2933;-3.0512,-.538,-2.7833;-4.4646,-.4849,-1.7398;-3.7842,1.0087,-2.3459;.519,2.3707,-2.1519;-.2514,2.2203,-.569;.6515,3.6774,-.9771;-6.6077,.9944,1.0534;-5.3412,.1366,1.9448;-5.7007,-.2981,.2602; -1528.82767369 1828.03829374 -3356.86596743 -5731.55677847 2374.69081104 -3052.59261672 1523.76494304 2.00332251 81.000045045329 81.000045045329 162.000090090657 -113.004848945490 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.2127 -2102.5678 -524.3771 -524.0041 -522.0682 -392.6341 -281.6417 -281.2000 -280.8325 -280.4459 -280.3474 -280.2574 -279.9846 -279.8054 -279.7527 -279.5930 -279.4525 -279.3906 -279.3482 -218.7243 -183.8080 -163.0547 -162.9527 -162.7922 -133.5673 -133.5421 -133.4891 -32.8858 -31.5241 -29.4406 -28.0465 -27.0458 -24.9464 -24.4464 -24.3216 -23.8141 -23.2260 -22.0823 -22.0194 -21.0755 -20.4094 -19.6996 -19.5283 -19.1365 -18.2788 -17.3914 -17.2154 -16.4085 -15.9710 -15.8282 -15.6030 -15.2194 -14.9627 -14.7657 -14.5879 -14.4667 -14.3178 -14.2154 -14.1438 -13.9185 -13.7672 -13.5125 -13.3464 -13.2057 -13.1502 -12.9683 -12.7660 -12.5580 -12.3032 -12.0600 -11.9630 -11.8860 -11.6178 -11.2826 -11.1246 -10.8320 -10.4654 -9.6868 -9.3669 -8.9218 -8.6310 1.3064 1.5309 2.7916 3.1661 3.2475 3.5789 3.6725 3.8768 4.0675 4.2974 4.3092 4.4677 4.6588 4.7189 4.8939 5.0466 5.0746 5.1269 5.2582 5.2906 5.3756 5.4465 5.6393 5.6616 5.9521 6.0134 6.0979 6.1797 6.2823 6.3302 6.4472 6.7042 6.9051 6.9838 7.0970 7.1607 7.2665 7.3568 7.5440 7.6913 7.9522 8.0849 8.1134 8.2483 8.3129 8.4697 8.6633 8.8015 8.8716 9.0702 9.2179 9.3888 9.4170 9.5315 9.5934 9.9433 10.2147 10.3912 10.6398 10.6795 10.8534 10.9898 11.0957 11.3614 11.4605 11.5437 11.5776 11.8428 12.0293 12.2350 12.2668 12.3197 12.5960 12.6986 12.7979 12.9996 13.0453 13.1082 13.1754 13.3000 13.5536 13.6416 13.7483 13.7889 13.9531 14.0228 14.0584 14.2001 14.2983 14.3485 14.3918 14.5340 14.6615 14.7132 14.7286 14.8874 14.9443 15.0896 15.1328 15.2860 15.3309 15.5324 15.5571 15.8101 15.9749 16.0367 16.2195 16.2831 16.3467 16.5437 16.6313 16.8391 17.0616 17.2560 17.4508 17.5590 17.7043 17.8900 18.0884 18.1899 18.2463 18.4373 18.5755 18.7891 19.0863 19.1698 19.2856 19.7894 20.0046 20.0331 20.3158 20.4160 20.7352 20.9758 21.0968 21.2498 21.3236 21.4139 21.6828 21.8995 22.0491 22.1529 22.5463 22.7473 22.8503 22.9542 23.1484 23.2931 23.3453 23.6624 23.9673 24.0704 24.3145 24.4567 24.5555 24.9218 24.9568 25.3500 25.4321 25.5788 25.6784 25.9514 26.0281 26.3653 26.4604 26.5259 26.8082 26.8581 27.0469 27.0552 27.3207 27.5157 27.7191 27.7951 27.9115 28.0571 28.3047 28.3427 28.3908 28.5238 28.6148 28.7737 28.8383 28.9640 29.1870 29.4467 29.7463 29.8449 30.1429 30.2692 30.4984 30.6516 30.7839 31.0482 31.2299 31.3450 31.4104 31.6913 31.8978 31.9603 32.1461 32.2601 32.3803 32.5878 32.6800 32.8079 33.0579 33.2449 33.3926 33.5763 33.5937 33.6924 34.0268 34.2698 34.4249 34.5923 34.7468 35.1069 35.2367 35.3368 35.4794 35.6782 35.7891 36.1188 36.1559 36.3118 36.5085 36.8767 36.9891 37.1710 37.2813 37.4827 37.5960 37.6420 37.8127 37.9994 38.3525 38.5305 38.7907 38.8532 39.2305 39.2717 39.6236 39.8031 39.8909 40.0409 40.1885 40.3707 40.4869 40.5339 40.7112 40.8638 41.0370 41.1679 41.3751 41.4600 41.6505 41.6830 41.8416 41.9001 41.9728 42.1626 42.2141 42.4235 42.5577 42.6761 42.8809 43.0558 43.1086 43.2746 43.3906 43.4423 43.7270 44.0018 44.1383 44.4506 44.5284 44.6279 44.8042 44.8996 45.0371 45.2495 45.3956 45.6619 45.7385 45.7728 45.9058 46.1195 46.2047 46.4196 46.5158 46.7857 46.9225 47.0738 47.2417 47.6624 47.8301 47.8898 47.9423 48.2853 48.4430 48.6342 48.8861 49.0309 49.3077 49.4938 49.8170 50.2692 50.5889 50.8719 51.1810 51.2501 51.5178 52.1084 52.4147 52.8190 53.0239 53.2206 53.3377 53.5841 54.0054 54.2069 54.4841 55.0576 55.3358 55.5857 55.7846 56.0365 56.3620 56.6790 56.9468 57.1032 57.4328 57.7122 57.8123 58.2736 58.5253 58.7584 58.9724 59.0391 59.1317 59.5863 59.8695 60.2414 60.5829 60.6660 60.9633 61.2402 61.8996 62.0448 62.3302 62.6969 62.9135 63.4116 63.6576 63.9132 63.9484 64.3150 64.4248 64.8115 65.0685 65.2290 65.4966 65.6759 65.9978 66.3486 66.8073 67.0213 67.0882 67.6338 67.9853 68.6786 69.1894 69.6157 69.7707 70.5107 70.5882 70.7804 71.0246 71.1795 71.3325 71.5430 71.5755 71.6879 71.8447 72.2313 72.4586 72.5514 72.8789 73.0634 73.7023 73.8524 74.0614 74.0952 74.8013 75.2659 75.3241 75.7771 76.1509 76.2966 76.5839 76.7523 76.9167 77.2291 77.6582 77.7361 77.8845 78.3356 78.5172 78.7019 78.8190 78.9892 79.1231 79.2090 79.3287 79.4421 79.7578 79.8893 80.1168 80.3647 80.5564 80.6777 80.8479 81.1602 81.2557 81.4199 81.5675 81.7422 81.9646 82.1063 82.2143 82.4344 82.7394 82.8493 83.1024 83.2712 83.4196 83.5078 83.6351 83.7141 83.7618 83.8994 84.1066 84.3023 84.5456 84.6853 84.7482 84.8940 85.0309 85.1375 85.3019 85.6916 85.7256 86.0410 86.2792 86.5207 86.6565 86.7002 86.7610 87.1105 87.2703 87.3164 87.4437 87.5599 87.7522 88.1558 88.4506 88.5283 88.5955 88.8240 88.8997 89.0888 89.1738 89.3894 89.5904 89.8194 89.9161 90.2061 90.3065 90.4305 90.5618 90.8231 90.9910 91.1967 91.4559 91.7508 91.8968 92.1595 92.3885 92.5900 92.8283 93.0509 93.1602 93.3179 93.4176 93.4390 93.8246 93.9422 93.9458 94.3124 94.5271 94.6814 94.9044 94.9730 95.1620 95.2798 95.4108 95.8432 96.1183 96.4266 96.6939 96.7797 96.9484 97.2086 97.3762 97.6767 97.7837 97.9614 98.0911 98.2662 98.5117 98.6142 98.7637 98.8867 99.0703 99.1373 99.3002 99.3480 99.6900 99.8021 99.8165 100.1205 100.2000 100.4438 100.6524 100.9087 101.0828 101.2009 101.4618 101.7596 101.8566 102.0559 102.1895 102.6809 102.8903 103.0528 103.3928 103.5732 103.8173 104.0868 104.2427 104.4574 104.6502 104.8072 105.2130 105.4128 105.5121 105.6251 106.2935 106.3291 106.5566 106.7651 107.0867 107.2811 107.3868 107.4698 107.7695 107.8936 108.1520 108.2104 108.3139 108.7751 108.8781 108.9654 109.2358 109.6540 109.7596 109.8875 110.2404 110.4484 110.6368 110.7125 110.9897 111.3454 111.5166 111.5904 111.8642 112.0938 112.1675 112.4589 112.5732 112.7578 112.8767 113.1372 113.2632 113.3451 113.5027 113.6008 113.6718 113.8251 113.8638 114.0915 114.2546 114.4157 114.5335 114.7193 114.9453 115.0521 115.3049 115.4014 115.5116 115.6044 115.7814 115.9988 116.1633 116.2433 116.4741 116.6599 116.8428 117.1260 117.3410 117.7384 118.4239 118.5659 118.7733 118.8970 119.0300 119.1184 119.2983 119.4783 119.5249 119.8055 119.8919 120.0986 120.3807 120.5600 121.1930 121.3100 121.4121 121.4603 121.7390 122.1162 122.5562 122.7215 122.9671 123.4088 123.8893 124.4214 124.6271 125.0435 125.2073 125.4885 126.1890 126.2086 126.8022 126.9355 127.0955 127.2008 127.3593 127.6099 128.0139 128.1785 128.3737 128.5292 128.9470 129.8011 130.0934 130.3319 130.8260 131.2814 131.4973 131.6769 131.9817 132.1854 132.4484 133.0507 133.4708 133.6873 133.8684 134.0423 134.3694 134.4324 134.8044 134.8260 135.1540 135.4713 135.8389 136.1184 136.4289 136.5460 136.6363 137.2741 137.6322 138.2413 139.1913 139.2764 140.2502 140.7921 140.9449 141.2201 141.3158 141.6247 141.7250 141.9399 141.9909 142.3617 142.7393 142.8963 143.1027 143.2066 143.3305 143.7364 144.0811 144.2064 144.3216 144.5971 145.1097 145.1866 145.3814 145.7053 145.9155 146.0136 146.1986 146.3208 146.8372 147.0911 147.3626 147.4809 147.6786 147.7992 148.0015 148.2698 148.3985 148.4290 148.4912 148.7835 148.8718 148.9944 149.1000 149.4859 149.7455 149.9693 150.3840 150.4914 150.6996 150.8121 151.3788 151.4764 152.1500 152.5252 152.9575 153.4098 153.8265 153.8635 154.0252 154.2081 154.3439 154.6076 154.6900 154.7634 155.2175 155.2638 155.8252 156.0525 156.2762 156.6252 156.8571 157.1162 157.2936 157.5190 157.7496 158.4328 158.7376 159.4551 159.6896 160.2190 160.6563 162.3944 163.7933 164.3437 165.0807 166.7605 167.6730 168.2284 169.3827 171.2399 172.4643 175.4678 177.0505 178.2488 178.7428 179.9239 180.4279 181.4676 183.9562 184.8521 185.9066 186.3042 188.2878 188.6307 189.4681 191.2227 191.6974 192.1965 192.4951 192.7344 195.0395 196.1701 198.7730 200.6194 201.3564 201.5732 202.7476 227.4144 230.2616 238.1749 250.2241 257.1578 263.3467 471.8693 548.7373 616.2311 630.2882 632.2177 633.0683 634.2316 637.0095 637.7849 639.1638 645.5653 647.0651 647.8013 647.9951 654.0747 896.6835 1196.5518 1204.4858 1208.4154 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 S P O O O 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 -0.096564 0.807335 -0.342561 -0.346028 -0.537199 -0.245173 0.067479 -0.234363 -0.245270 0.197915 0.039433 -0.159148 0.030669 -0.162344 -0.045274 -0.086011 -0.215442 -0.210972 -0.274090 0.072277 0.114423 0.088711 0.080096 0.069179 0.069906 0.101970 0.078325 0.097282 0.097273 0.086874 0.144212 0.117947 0.081038 0.091580 0.106321 0.082097 0.064317 0.086853 0.115526 0.111996 0.099405 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 S P O O O 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 16.0966 14.1927 8.3426 8.3460 8.5372 7.2452 5.9325 6.2344 6.2453 5.8021 5.9606 6.1591 5.9693 6.1623 6.0453 6.0860 6.2154 6.2110 6.2741 0.9277 0.8856 0.9113 0.9199 0.9308 0.9301 0.8980 0.9217 0.9027 0.9027 0.9131 0.8558 0.8821 0.9190 0.9084 0.8937 0.9179 0.9357 0.9131 0.8845 0.8880 0.9006 16.0000 15.0000 8.0000 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 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 -0.0966 0.8073 -0.3426 -0.3460 -0.5372 -0.2452 0.0675 -0.2344 -0.2453 0.1979 0.0394 -0.1591 0.0307 -0.1623 -0.0453 -0.0860 -0.2154 -0.2110 -0.2741 0.0723 0.1144 0.0887 0.0801 0.0692 0.0699 0.1020 0.0783 0.0973 0.0973 0.0869 0.1442 0.1179 0.0810 0.0916 0.1063 0.0821 0.0643 0.0869 0.1155 0.1120 0.0994 2.2348 5.5969 2.1244 2.0530 2.0687 3.1204 3.9209 3.9257 3.9275 3.8545 3.6686 4.0114 3.8737 3.9459 3.8593 3.9146 3.9201 3.9175 3.9882 1.0240 1.0535 1.0126 1.0106 1.0100 1.0056 1.0104 1.0085 1.0223 1.0091 0.9918 1.0206 1.0191 1.0084 0.9958 1.0046 1.0080 1.0188 1.0146 1.0024 0.9990 0.9975 2.2348 5.5969 2.1244 2.0530 2.0687 3.1204 3.9209 3.9257 3.9275 3.8545 3.6686 4.0114 3.8737 3.9459 3.8593 3.9146 3.9201 3.9175 3.9882 1.0240 1.0535 1.0126 1.0106 1.0100 1.0056 1.0104 1.0085 1.0223 1.0091 0.9918 1.0206 1.0191 1.0084 0.9958 1.0046 1.0080 1.0188 1.0146 1.0024 0.9990 0.9975 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0335 1.0415 1.0997 1.1390 1.9598 1.2153 0.8885 0.8869 0.8934 0.9802 0.9762 0.9640 1.0037 0.9896 0.9944 0.9762 0.9793 0.9973 0.9929 1.4448 1.3927 1.3954 1.3102 0.9524 0.9748 0.9688 0.9877 0.9827 1.4040 0.9687 1.4086 0.9738 0.9968 0.9815 0.9871 0.9903 0.9829 0.9915 0.9730 0.9781 0.9777 0 14 0 18 1 2 1 3 1 4 1 5 2 9 3 12 5 6 5 20 6 7 6 8 6 19 7 21 7 22 7 23 8 24 8 25 8 26 9 11 9 13 10 11 10 14 10 16 11 27 12 17 12 28 12 29 13 15 13 30 14 15 15 31 16 32 16 33 16 34 17 35 17 36 17 37 18 38 18 39 18 40 -0.020196242 -1528.847869931088 8.00485 -7.92193 0.08292 -2.64058 2.16702 -0.47356 -7.75805 6.71940 -1.03865 1.14452 2.90913