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 S P O O O N N N 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 1 2 3 3 3 4 4 4 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 6 285.1747609999998 AuxInfo=1/0/N:12,13,17,18,19,9,10,16,14,15,11,7,8,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(15,16)/CRV:8.3,9.3,10.3,11.3,12.2,13.2,18.4,19.1/rA:39nS1P4OOONN2N2CCC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s6;s6;s6s7s8;s9;s10;s7;s3s8;s14s15;s14;s4;s5;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:2.2738,-.7068,-1.9308;2.4021,-.0884,-.138;1.4245,1.1706,.2818;2.2221,-1.1913,.987;3.7893,.5826,.2961;-2.4236,-1.2652,.0094;-2.6003,1.0286,.0031;-.4915,-.0409,.1601;-3.8554,-1.3783,-.1898;-1.6414,-2.4868,.0743;-1.8285,-.0586,.0567;-4.6392,-1.3647,1.1132;-1.1137,-2.9281,-1.2815;-1.9949,2.2079,.025;.0787,1.1322,.1731;-.6145,2.3328,.1066;-2.8799,3.4113,-.0583;2.0471,-.8689,2.3623;4.4078,1.5645,-.5251;-4.1943,-.5684,-.8334;-4.0374,-2.31,-.73;-.8102,-2.3481,.7636;-2.2836,-3.2588,.5041;-4.4985,-.418,1.6328;-5.7053,-1.4886,.9197;-4.326,-2.171,1.7776;-.411,-2.1968,-1.6783;-.5871,-3.8786,-1.1925;-1.9236,-3.0609,-2.0003;-.1148,3.2893,.1167;-3.3245,3.4788,-1.0527;-3.7006,3.328,.6539;-2.3365,4.3345,.1351;2.2214,-1.7856,2.9202;1.0284,-.5281,2.5498;2.7545,-.1125,2.7034;5.4046,1.7304,-.1241;3.8542,2.5049,-.5019;4.4861,1.2213,-1.5578; 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 1155 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 891 ENuc 1911.3551493522 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 2.809e-05 Time for diagonalization 0.334 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.194 sec Total time needed 0.532 sec 16 15 8 8 8 7 7 7 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 1 285.1747609999998 AuxInfo=1/0/N:12,13,17,18,19,9,10,16,14,15,11,7,8,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(15,16)/CRV:8.3,9.3,10.3,11.3,12.2,13.2,18.4,19.1/rA:39nS1P4OOONN2N2CCC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s6;s6;s6s7s8;s9;s10;s7;s3s8;s14s15;s14;s4;s5;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:2.2738,-.7068,-1.9308;2.4021,-.0884,-.138;1.4245,1.1706,.2818;2.2221,-1.1913,.987;3.7893,.5826,.2961;-2.4236,-1.2652,.0094;-2.6003,1.0286,.0031;-.4915,-.0409,.1601;-3.8554,-1.3783,-.1898;-1.6414,-2.4868,.0743;-1.8285,-.0586,.0567;-4.6392,-1.3647,1.1132;-1.1137,-2.9281,-1.2815;-1.9949,2.2079,.025;.0787,1.1322,.1731;-.6145,2.3328,.1066;-2.8799,3.4113,-.0583;2.0471,-.8689,2.3623;4.4078,1.5645,-.5251;-4.1943,-.5684,-.8334;-4.0374,-2.31,-.73;-.8102,-2.3481,.7636;-2.2836,-3.2588,.5041;-4.4985,-.418,1.6328;-5.7053,-1.4886,.9197;-4.326,-2.171,1.7776;-.411,-2.1968,-1.6783;-.5871,-3.8786,-1.1925;-1.9236,-3.0609,-2.0003;-.1148,3.2893,.1167;-3.3245,3.4788,-1.0527;-3.7006,3.328,.6538;-2.3365,4.3345,.1351;2.2214,-1.7856,2.9202;1.0284,-.5281,2.5498;2.7545,-.1125,2.7034;5.4046,1.7304,-.1241;3.8542,2.5049,-.5019;4.4861,1.2213,-1.5578; 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 4 285.1747609999998 AuxInfo=1/0/N:12,13,17,18,19,9,10,16,14,15,11,7,8,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(15,16)/CRV:8.3,9.3,10.3,11.3,12.2,13.2,18.4,19.1/rA:39nS1P4OOONN2N2CCC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s6;s6;s6s7s8;s9;s10;s7;s3s8;s14s15;s14;s4;s5;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:2.2738,-.7068,-1.9308;2.4021,-.0884,-.138;1.4245,1.1706,.2818;2.2221,-1.1913,.987;3.7893,.5826,.2961;-2.4236,-1.2652,.0094;-2.6003,1.0286,.0031;-.4915,-.0409,.1601;-3.8554,-1.3783,-.1898;-1.6414,-2.4868,.0743;-1.8285,-.0586,.0567;-4.6392,-1.3647,1.1132;-1.1137,-2.9281,-1.2815;-1.9949,2.2079,.025;.0787,1.1322,.1731;-.6145,2.3328,.1066;-2.8799,3.4113,-.0583;2.0471,-.8689,2.3623;4.4078,1.5645,-.5251;-4.1943,-.5684,-.8334;-4.0374,-2.31,-.73;-.8102,-2.3481,.7636;-2.2836,-3.2588,.5041;-4.4985,-.418,1.6328;-5.7053,-1.4886,.9197;-4.326,-2.171,1.7776;-.411,-2.1968,-1.6783;-.5871,-3.8786,-1.1925;-1.9236,-3.0609,-2.0003;-.1148,3.2893,.1167;-3.3245,3.4788,-1.0527;-3.7006,3.328,.6539;-2.3365,4.3345,.1351;2.2214,-1.7856,2.9202;1.0284,-.5281,2.5498;2.7545,-.1125,2.7034;5.4046,1.7304,-.1241;3.8542,2.5049,-.5019;4.4861,1.2213,-1.5578; -1560.91242254 1911.35514935 -3472.26757189 -5942.61258177 2470.34500988 -3116.82144216 1555.90901963 2.00321574 80.999840210168 80.999840210168 161.999680420336 -114.796409983605 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.1219 -2103.3504 -524.8017 -524.4446 -524.3707 -392.9921 -392.1469 -391.9166 -282.7105 -282.3809 -281.3353 -281.2172 -281.2154 -280.3988 -280.3447 -279.5856 -279.5220 -279.2595 -279.0026 -217.7069 -184.5519 -162.0182 -161.8565 -161.8540 -134.3176 -134.2889 -134.2209 -33.5323 -32.2641 -31.6493 -30.6692 -28.6182 -27.4219 -24.9149 -24.1419 -23.9299 -23.1025 -22.8868 -22.3749 -22.0496 -21.1011 -20.7354 -20.3024 -18.8000 -18.6676 -17.8658 -17.4471 -16.9326 -16.5127 -16.1804 -15.9683 -15.8031 -15.6107 -15.3798 -15.1966 -15.0308 -14.8874 -14.6505 -14.4473 -14.1114 -13.8239 -13.5123 -13.3558 -13.2220 -13.0423 -12.8652 -12.7290 -12.4451 -12.1940 -12.0101 -11.9077 -11.8511 -11.7510 -11.1940 -11.1117 -10.5848 -10.3669 -9.4982 -9.1348 -8.9980 -8.0451 1.3567 2.0914 3.0292 3.3399 3.3822 3.4920 3.6637 3.7069 3.9780 4.1115 4.2803 4.6528 4.7091 4.8251 4.9264 4.9902 5.0968 5.1645 5.3587 5.3758 5.5360 5.6805 5.9237 5.9478 6.0048 6.1833 6.3017 6.3317 6.3656 6.4579 6.7303 6.7702 7.0025 7.0811 7.3649 7.4347 7.5045 7.7277 7.8541 8.0067 8.1351 8.3718 8.4579 8.5112 8.6296 8.7053 9.2087 9.2952 9.3271 9.3987 9.6454 9.6913 9.9974 10.1153 10.3047 10.5342 10.6617 10.7269 11.0090 11.2748 11.3265 11.4753 11.5613 11.7600 11.9697 12.0495 12.1047 12.1619 12.3726 12.5274 12.7482 12.8031 12.9832 13.1706 13.1956 13.2680 13.4630 13.6094 13.6845 13.7728 13.8556 13.9428 14.1129 14.2077 14.2906 14.3788 14.4232 14.4912 14.5655 14.7627 14.7666 14.8883 14.9653 15.0870 15.1696 15.2778 15.2891 15.5511 15.6758 15.8537 15.9430 16.0691 16.2497 16.4456 16.5885 16.6303 16.7754 16.8614 17.0001 17.2594 17.4905 17.5421 17.7983 18.0873 18.1865 18.4470 18.6779 18.9416 19.2692 19.4697 19.6072 19.6345 19.8540 20.0477 20.1703 20.1884 20.4792 20.5098 20.7907 20.9929 21.1423 21.2385 21.4347 21.6126 21.6941 21.9867 22.2643 22.5398 22.7255 22.9601 23.1013 23.2514 23.3270 23.5850 23.7580 24.0572 24.1647 24.2333 24.4080 24.7003 24.8379 24.9886 25.1098 25.4125 25.6202 25.6961 26.0106 26.2729 26.3440 26.4702 26.6793 26.8810 27.0884 27.2014 27.4461 27.5122 27.6244 27.8512 28.0481 28.1737 28.2671 28.4634 28.6413 28.7223 29.0471 29.1737 29.2287 29.3554 29.5417 29.6756 29.8356 30.0039 30.0617 30.3482 30.4425 30.7093 30.9905 31.0878 31.1419 31.2571 31.4662 31.5414 31.7016 31.9555 32.2333 32.4207 32.5713 32.6904 33.0221 33.0854 33.3391 33.4770 33.8324 34.0360 34.1258 34.4245 34.5888 34.7055 34.9286 35.0098 35.4231 35.5028 35.9840 35.9979 36.0155 36.3158 36.3846 36.5537 36.7002 37.1006 37.2363 37.4245 37.7372 37.8090 38.1167 38.4972 38.5133 38.7254 39.0964 39.3598 39.7109 39.8101 40.1701 40.2938 40.4230 40.6069 40.6394 40.7382 40.7611 41.1026 41.1527 41.3778 41.4729 41.5882 41.7261 41.9190 42.1502 42.2402 42.2739 42.4728 42.6135 42.8841 43.0632 43.0855 43.1070 43.3501 43.4265 43.5066 43.6911 43.7799 43.9376 44.1533 44.2336 44.3668 44.4495 44.6386 44.8783 44.9510 45.0774 45.1373 45.4541 45.6525 45.7612 45.9636 46.1714 46.2559 46.4556 46.6650 46.8072 46.9115 47.1114 47.4167 47.5110 47.6642 47.7458 48.1744 48.4199 48.6869 48.9682 49.0496 49.3343 49.4717 49.6534 49.8056 50.1304 50.3562 50.5593 50.8383 51.1311 51.6209 52.0143 52.3458 52.6596 52.8182 53.0483 53.4051 53.7125 53.9819 54.2900 54.4847 54.8272 54.9868 55.2642 55.4779 55.9238 56.1099 56.5070 56.7971 56.8981 56.9913 57.3783 57.7402 57.8634 58.2173 58.3144 58.6978 58.8801 59.1522 59.4666 59.8320 60.0230 60.7488 61.0917 61.2324 61.2979 61.6017 62.1145 62.2267 62.7609 63.2799 63.4220 63.5687 63.6474 64.1305 64.3429 64.5476 65.0349 65.2633 65.4704 65.9209 66.2846 66.9139 67.0881 67.6229 67.8628 67.9719 68.3929 68.7876 69.0595 69.3269 69.5506 69.6748 70.5295 70.8681 71.2393 71.4486 71.6105 71.7449 71.8614 72.0194 72.1444 72.4063 72.5614 72.7528 72.9644 73.1174 73.2730 73.6954 73.8756 74.0382 74.2633 74.8025 75.4796 75.6085 75.8470 76.1630 76.4802 76.5684 76.8409 77.0165 77.0420 77.2470 77.3728 77.8407 78.0945 78.1844 78.4260 78.7218 78.7950 78.9308 79.0519 79.5345 79.5541 79.7848 80.0187 80.1195 80.3162 80.4787 80.9005 81.0144 81.3461 81.4179 81.7409 81.8490 81.9157 82.0556 82.5500 82.5751 82.7733 82.8724 83.0483 83.3137 83.3785 83.4599 83.6167 83.8204 84.1734 84.2812 84.5274 84.7188 84.8873 85.0689 85.1137 85.5350 85.6913 85.6949 85.9725 86.2866 86.5326 86.7187 86.9209 87.0189 87.2066 87.2953 87.6234 87.8162 88.0683 88.1841 88.3219 88.4164 88.6247 88.6620 88.9279 89.0837 89.3045 89.4749 89.8188 89.9676 90.0758 90.1720 90.3662 90.3885 90.8514 91.0369 91.2749 91.6531 91.9910 92.4367 92.5121 92.6767 92.8699 92.9671 93.0640 93.2857 93.3964 93.5156 93.6760 93.9495 94.1268 94.2475 94.6315 94.7302 94.8189 94.9292 95.2025 95.4932 95.8096 96.0983 96.4918 96.6981 96.9507 97.2528 97.3785 97.4760 97.9472 98.1152 98.3569 98.4942 98.6328 98.9351 99.0665 99.6511 99.8189 100.1342 100.3279 100.5158 100.6441 100.7338 100.8655 101.0256 101.0975 101.3238 101.3901 101.6426 101.7279 101.9210 102.0086 102.1553 102.4711 102.5897 102.6290 102.9154 103.3222 103.6277 103.9529 104.3641 104.7959 105.0103 105.2854 105.6659 105.8374 105.9031 106.3121 106.4058 106.7525 107.0620 107.1917 107.3061 107.5445 107.6879 107.9528 107.9754 108.0237 108.3274 108.5707 108.7144 108.8708 109.0257 109.0753 109.2844 109.5853 109.9731 110.2658 110.7232 111.0312 111.4305 111.5054 111.6388 111.7158 112.0035 112.0732 112.2436 112.3782 112.6813 112.8286 113.1310 113.2625 113.4699 113.6117 113.8292 113.9774 114.1083 114.3577 114.5465 114.6473 114.8218 114.9009 115.3584 115.5240 115.6262 116.2029 116.2681 116.4419 116.7115 116.8326 117.0109 117.2302 117.3511 117.5048 117.7166 117.9723 118.1989 118.2498 118.4394 118.5080 118.9746 119.2418 119.3266 119.8647 120.0211 120.7216 121.0807 121.1344 121.4962 121.6352 122.2713 122.4629 122.8892 123.4628 123.8303 124.1958 124.2468 124.4744 124.6202 124.7820 125.2251 125.5831 125.6810 125.9564 126.4542 127.0013 127.3387 127.3906 127.5099 127.8034 128.2017 128.7799 129.1615 130.2054 130.4598 130.8197 131.2021 131.3999 131.7531 132.4108 132.6185 132.7523 132.9828 133.3377 133.4801 133.7744 134.8217 134.9561 135.2741 135.4895 136.0566 136.1866 136.4485 136.6587 136.7049 136.8461 136.9409 137.0536 137.4249 137.5329 137.9239 138.4011 138.6106 138.7429 138.8756 139.1095 139.5014 140.1973 140.5578 140.7868 140.9824 141.0792 141.6936 141.8896 142.2007 142.3852 142.7379 142.9485 143.5649 143.6048 143.7474 143.8964 144.3059 144.5315 145.0355 145.1802 145.3466 145.6562 146.0407 146.1364 146.4774 146.5857 146.7381 147.0067 147.3020 147.3453 147.5941 147.6414 147.7836 147.9255 148.1329 148.2675 148.5768 148.6665 148.9089 149.0917 149.1263 149.6758 149.7519 150.1470 150.3603 150.8390 150.8534 151.1730 151.2574 151.4989 151.7206 152.2426 152.4645 152.5511 152.8224 153.0392 153.2586 153.4058 153.5074 153.7836 153.8766 154.0516 154.6842 154.8046 155.2810 155.5484 155.9812 156.3557 156.4321 156.6312 157.0465 157.2186 157.4142 157.8309 158.4286 158.6356 158.8219 159.4915 159.5524 159.8011 160.7958 161.1796 161.6332 162.2308 163.1960 163.3800 163.9755 164.3549 164.9325 165.4945 166.7098 167.4657 168.1228 168.3093 168.9235 169.3270 170.8496 171.5582 173.2516 175.0502 177.9532 179.2215 180.7773 182.1411 182.6179 184.3205 184.5034 185.9668 186.6995 187.5051 187.7396 188.3031 189.9485 190.4502 190.8642 191.2798 192.1286 192.9988 196.6374 198.0951 198.2559 199.8896 201.7613 203.6341 216.9101 227.5746 231.7698 246.7970 248.4768 260.0384 442.7162 524.9140 627.9466 634.1183 641.4743 641.8272 642.5364 642.8731 643.1705 644.1304 646.2243 646.6315 647.1681 889.2748 895.9811 908.5778 1200.0036 1201.2851 1208.0928 -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 S P O O O N N N 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 -0.362695 0.736143 -0.312374 -0.299122 -0.324866 -0.124003 -0.410692 -0.392222 -0.022139 -0.021207 0.408808 -0.248710 -0.238151 0.149692 0.344982 -0.264811 -0.238100 -0.132855 -0.123569 0.084010 0.082202 0.078315 0.081100 0.089220 0.081751 0.069758 0.094422 0.079767 0.068406 0.111844 0.098432 0.097881 0.081655 0.121011 0.101329 0.120691 0.114617 0.110760 0.108721 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 S P O O O N N N 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 16.3627 14.2639 8.3124 8.2991 8.3249 7.1240 7.4107 7.3922 6.0221 6.0212 5.5912 6.2487 6.2382 5.8503 5.6550 6.2648 6.2381 6.1329 6.1236 0.9160 0.9178 0.9217 0.9189 0.9108 0.9182 0.9302 0.9056 0.9202 0.9316 0.8882 0.9016 0.9021 0.9183 0.8790 0.8987 0.8793 0.8854 0.8892 0.8913 16.0000 15.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.3627 0.7361 -0.3124 -0.2991 -0.3249 -0.1240 -0.4107 -0.3922 -0.0221 -0.0212 0.4088 -0.2487 -0.2382 0.1497 0.3450 -0.2648 -0.2381 -0.1329 -0.1236 0.0840 0.0822 0.0783 0.0811 0.0892 0.0818 0.0698 0.0944 0.0798 0.0684 0.1118 0.0984 0.0979 0.0817 0.1210 0.1013 0.1207 0.1146 0.1108 0.1087 2.0858 5.4741 2.1200 2.1149 2.1113 3.1660 2.9963 2.9297 3.8589 3.8851 4.0762 3.9248 3.9271 3.9480 4.0816 3.9541 3.9492 3.8755 3.8768 1.0287 0.9940 1.0133 0.9921 1.0125 1.0108 1.0068 1.0221 1.0126 1.0085 1.0148 1.0031 1.0089 1.0086 0.9898 0.9919 0.9968 0.9902 0.9884 1.0064 2.0858 5.4741 2.1200 2.1149 2.1113 3.1660 2.9963 2.9297 3.8589 3.8851 4.0762 3.9248 3.9271 3.9480 4.0816 3.9541 3.9492 3.8755 3.8768 1.0287 0.9940 1.0133 0.9921 1.0125 1.0108 1.0068 1.0221 1.0126 1.0085 1.0148 1.0031 1.0089 1.0086 0.9898 0.9919 0.9968 0.9902 0.9884 1.0064 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.9510 0.9915 1.1991 1.1806 1.0467 0.8845 0.8999 0.9042 0.9038 1.2889 1.3352 1.4931 1.3363 1.4454 0.9442 0.9806 0.9951 0.9520 0.9786 0.9965 0.9939 0.9941 0.9911 0.9859 0.9922 0.9943 1.4054 0.9506 1.4007 0.9663 0.9727 0.9864 1.0076 0.9802 0.9754 0.9769 0.9799 0.9799 0.9716 0 1 1 2 1 3 1 4 2 14 3 17 4 18 5 8 5 9 5 10 6 10 6 13 7 10 7 14 8 11 8 19 8 20 9 12 9 21 9 22 11 23 11 24 11 25 12 26 12 27 12 28 13 15 13 16 14 15 15 29 16 30 16 31 16 32 17 33 17 34 17 35 18 36 18 37 18 38 -0.019144332 -1560.931566868105 -21.00641 20.69905 -0.30736 -3.53021 4.17097 0.64077 5.56667 -4.50840 1.05828 1.27476 3.24017