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 41 42 S P O O O N 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 H 1 2 3 3 3 4 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 6 295.1894609999998 AuxInfo=1/0/N:20,17,18,9,10,11,19,15,16,13,14,12,8,6,7,5,3,4,2,1/E:(2,3)(4,5,6)(8,9)(14,15)/CRV:8.3,9.3,11.3,12.3,14.2,15.2,19.4,20.1/rA:43nS1P4OOON2N2CCCCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s8;s8;s8;s6s7s8;s3;s4;s6s14;s7s14;s13;s13;s5;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:1.6593,-.1699,1.7821;1.809,-.45,-.1091;1.9032,.7967,-1.0848;.5489,-1.2247,-.7841;2.9993,-1.3777,-.6097;-2.6948,-.8209,.7397;-2.5912,.5095,-1.1966;-4.6435,.4897,.146;-5.5464,-.7481,.2086;-5.1499,1.4381,-.9367;-4.6655,1.202,1.5045;-3.2225,.0379,-.1313;2.6364,2.0256,-.8725;-.7239,-.7803,-.5524;-1.4574,-1.2247,.5374;-1.3473,.1058,-1.4077;1.8335,2.9804,-.0115;4.0401,1.787,-.3486;3.5148,-2.4528,.1891;4.7821,-2.0339,.8961;-6.5736,-.4531,.43;-5.218,-1.4404,.9826;-5.5536,-1.2821,-.7434;-4.539,2.3373,-1.0074;-5.1531,.9681,-1.9198;-6.1723,1.7423,-.7059;-5.6815,1.5206,1.7445;-4.0331,2.0917,1.4974;-4.3179,.5462,2.3019;2.7083,2.4353,-1.8818;-1.0273,-1.9193,1.2512;-.8339,.4929,-2.2817;1.7648,2.6331,1.0181;2.3151,3.9589,-.0102;.8237,3.1076,-.4014;4.0323,1.41,.6743;4.5834,2.7322,-.3476;4.5904,1.0881,-.9777;2.7684,-2.7884,.9125;3.6993,-3.2726,-.5049;4.5815,-1.2464,1.6213;5.202,-2.8854,1.4323;5.5323,-1.6801,.1893; 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 1237 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 964 ENuc 2018.2113056243 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 3.773e-05 Time for diagonalization 0.390 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.210 sec Total time needed 0.604 sec 16 15 8 8 8 7 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 1 295.1894609999998 AuxInfo=1/0/N:20,17,18,9,10,11,19,15,16,13,14,12,8,6,7,5,3,4,2,1/E:(2,3)(4,5,6)(8,9)(14,15)/CRV:8.3,9.3,11.3,12.3,14.2,15.2,19.4,20.1/rA:43nS1P4OOON2N2CCCCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s8;s8;s8;s6s7s8;s3;s4;s6s14;s7s14;s13;s13;s5;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:1.6593,-.1699,1.7821;1.809,-.45,-.1091;1.9032,.7967,-1.0848;.5489,-1.2247,-.7841;2.9993,-1.3777,-.6097;-2.6948,-.8209,.7397;-2.5912,.5095,-1.1966;-4.6435,.4897,.146;-5.5464,-.7481,.2086;-5.1499,1.4381,-.9367;-4.6655,1.202,1.5045;-3.2225,.0379,-.1313;2.6364,2.0256,-.8725;-.7239,-.7803,-.5523;-1.4574,-1.2247,.5374;-1.3473,.1058,-1.4077;1.8335,2.9804,-.0115;4.0401,1.787,-.3486;3.5148,-2.4528,.1891;4.7821,-2.0339,.8961;-6.5736,-.4531,.43;-5.218,-1.4404,.9826;-5.5536,-1.2821,-.7434;-4.539,2.3373,-1.0074;-5.1531,.9681,-1.9198;-6.1723,1.7423,-.7059;-5.6815,1.5206,1.7445;-4.0331,2.0917,1.4974;-4.3179,.5462,2.3019;2.7083,2.4353,-1.8818;-1.0273,-1.9193,1.2512;-.8339,.4929,-2.2817;1.7648,2.6331,1.0181;2.3151,3.9589,-.0102;.8237,3.1076,-.4014;4.0323,1.41,.6743;4.5834,2.7322,-.3476;4.5904,1.0881,-.9777;2.7684,-2.7884,.9125;3.6993,-3.2726,-.5049;4.5815,-1.2464,1.6213;5.202,-2.8854,1.4323;5.5323,-1.6801,.1893; 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 4 295.1894609999998 AuxInfo=1/0/N:20,17,18,9,10,11,19,15,16,13,14,12,8,6,7,5,3,4,2,1/E:(2,3)(4,5,6)(8,9)(14,15)/CRV:8.3,9.3,11.3,12.3,14.2,15.2,19.4,20.1/rA:43nS1P4OOON2N2CCCCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s8;s8;s8;s6s7s8;s3;s4;s6s14;s7s14;s13;s13;s5;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:1.6593,-.1699,1.7821;1.809,-.45,-.1091;1.9032,.7967,-1.0848;.5489,-1.2247,-.7841;2.9993,-1.3777,-.6097;-2.6948,-.8209,.7397;-2.5912,.5095,-1.1966;-4.6435,.4897,.146;-5.5464,-.7481,.2086;-5.1499,1.4381,-.9367;-4.6655,1.202,1.5045;-3.2225,.0379,-.1313;2.6364,2.0256,-.8725;-.7239,-.7803,-.5524;-1.4574,-1.2247,.5374;-1.3473,.1058,-1.4077;1.8335,2.9804,-.0115;4.0401,1.787,-.3486;3.5148,-2.4528,.1891;4.7821,-2.0339,.8961;-6.5736,-.4531,.43;-5.218,-1.4404,.9826;-5.5536,-1.2821,-.7434;-4.539,2.3373,-1.0074;-5.1531,.9681,-1.9198;-6.1723,1.7423,-.7059;-5.6815,1.5206,1.7445;-4.0331,2.0917,1.4974;-4.3179,.5462,2.3019;2.7083,2.4353,-1.8818;-1.0273,-1.9193,1.2512;-.8339,.4929,-2.2817;1.7648,2.6331,1.0181;2.3151,3.9589,-.0102;.8237,3.1076,-.4014;4.0323,1.41,.6743;4.5834,2.7322,-.3476;4.5904,1.0881,-.9777;2.7684,-2.7884,.9125;3.6993,-3.2726,-.5049;4.5815,-1.2464,1.6213;5.202,-2.8854,1.4323;5.5323,-1.6801,.1893; -1584.17379846 2018.21130562 -3602.38510408 -6185.19722306 2582.81211898 -3163.14668986 1578.97289140 2.00329385 85.000045106725 85.000045106725 170.000090213450 -118.051118787822 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -2419.3786 -2103.5236 -524.8515 -524.5400 -524.5177 -392.5144 -392.5039 -281.8576 -281.7629 -281.5734 -281.5020 -281.0970 -281.0884 -279.9416 -279.6816 -279.6344 -279.5214 -279.0606 -279.0545 -278.9246 -217.9669 -184.7313 -162.2774 -162.1163 -162.1149 -134.4790 -134.4652 -134.4213 -33.5345 -32.1877 -31.8021 -30.3226 -27.5068 -25.8153 -25.1932 -24.4462 -24.0983 -23.1622 -22.3180 -21.7704 -21.6062 -21.3422 -21.0179 -20.7658 -20.2032 -18.8832 -18.3857 -17.5709 -17.5237 -16.9316 -16.4693 -16.3821 -16.2002 -15.6670 -15.3121 -15.0330 -14.8298 -14.6971 -14.6640 -14.4869 -14.1803 -14.0799 -13.9580 -13.6493 -13.5051 -13.1999 -12.9394 -12.8368 -12.8208 -12.7029 -12.5112 -12.2375 -12.0525 -11.9800 -11.7815 -11.6442 -11.4496 -11.3558 -11.3028 -11.1958 -10.7981 -9.6152 -9.4245 -9.2872 -9.1050 0.8742 1.4341 2.8576 3.0675 3.2521 3.3902 3.4901 3.6471 3.8846 4.1086 4.1344 4.3114 4.5819 4.6646 4.7731 4.8210 4.8439 4.8620 4.9981 5.1489 5.1932 5.2771 5.3912 5.6405 5.6753 5.7838 5.9486 6.0952 6.1259 6.2823 6.3696 6.6184 6.7138 6.7405 6.8674 7.0498 7.0761 7.1119 7.3541 7.3795 7.5319 7.6300 7.9184 7.9649 8.1643 8.2482 8.3378 8.5207 8.5549 8.5817 8.8744 9.0714 9.1613 9.3482 9.5218 9.6042 9.6462 9.7851 9.8983 10.1718 10.3043 10.4453 10.5282 10.6232 11.0315 11.1499 11.3021 11.5154 11.5855 11.6604 11.8743 11.9708 12.1449 12.2775 12.2987 12.3803 12.5777 12.7149 12.7566 12.8370 12.9841 13.1088 13.1267 13.2539 13.3598 13.4270 13.5997 13.7152 13.8074 13.9280 14.0783 14.2164 14.2949 14.4210 14.5448 14.6308 14.6723 14.7322 14.8120 14.8687 15.0502 15.0605 15.0903 15.1863 15.2154 15.3488 15.5585 15.6365 15.7028 15.7625 15.9944 16.0566 16.2667 16.3275 16.5537 16.6079 16.7405 16.8807 17.0448 17.1345 17.5022 17.6029 17.6799 18.0557 18.2489 18.2978 18.4888 18.6702 18.7582 18.9100 19.1697 19.2095 19.3936 19.6310 19.7959 19.9336 20.0509 20.4488 20.6027 20.8209 20.9446 21.1762 21.1829 21.3866 21.6353 21.7702 21.9345 22.0517 22.1586 22.4798 22.7042 22.9195 23.0430 23.2968 23.3919 23.5236 23.7033 23.9226 24.1342 24.1828 24.2615 24.3337 24.5038 24.5768 24.7920 24.9538 25.1596 25.3072 25.3833 25.8607 25.9987 26.2015 26.3066 26.5986 26.9085 27.0121 27.0976 27.3104 27.3645 27.5159 27.6252 27.7858 27.8679 28.0537 28.1188 28.2955 28.3861 28.4686 28.5991 28.7743 28.8370 29.0274 29.1764 29.2659 29.5131 29.6461 29.9129 30.0389 30.1327 30.2397 30.5706 30.6281 30.7940 30.9954 31.2586 31.5774 31.7775 32.0580 32.1303 32.2841 32.4789 32.5721 32.6091 32.7248 32.7897 32.9065 33.3129 33.3304 33.7002 33.7423 33.7896 34.0512 34.2935 34.4197 34.5202 34.6103 34.7401 34.9001 34.9871 35.2136 35.3613 35.5158 35.7733 35.9972 36.1674 36.3571 36.8222 37.1804 37.5146 37.5670 37.6659 37.9598 38.0088 38.2889 38.3269 38.5460 38.6252 38.9136 38.9723 39.1756 39.3899 39.4503 39.7011 40.0825 40.2159 40.2967 40.5088 40.5929 40.9062 41.0698 41.1349 41.2915 41.3829 41.4808 41.5909 41.6621 41.9396 42.1383 42.2102 42.3041 42.5000 42.5468 42.7058 42.8082 42.8810 43.1063 43.2253 43.3173 43.3215 43.4348 43.6516 43.9979 44.0691 44.2615 44.3579 44.4730 44.5834 44.5999 44.8019 44.8600 45.0266 45.1880 45.2905 45.3662 45.5767 45.7668 45.8865 46.0107 46.1294 46.2119 46.3592 46.5091 46.7228 46.7547 46.8685 47.2506 47.3344 47.5136 47.7399 47.8730 47.9867 48.1158 48.2154 48.2951 48.7526 48.8536 49.0291 49.1877 49.4083 49.5171 49.9248 50.0070 50.3415 50.3957 50.6698 50.8176 51.0690 51.1871 51.5091 51.7841 52.2339 52.3235 52.3364 52.8302 53.0924 53.6213 53.9513 54.4417 54.9526 54.9938 55.3245 55.7781 56.0683 56.3092 56.6424 56.9118 57.2132 57.2716 57.5219 58.0841 58.4017 58.5869 58.7307 58.9440 59.2190 59.4102 59.5514 59.8227 60.2483 60.4358 60.6998 60.8438 61.0996 61.1235 61.3755 61.7237 62.2954 62.5334 62.5870 63.1478 63.3921 63.7702 63.9155 64.1897 64.2462 64.4502 65.1091 65.4565 65.5031 65.9015 66.1277 66.7481 66.8198 67.4625 67.5528 67.6398 68.2291 68.7675 68.9982 69.2022 69.2902 69.6776 70.0216 70.2416 70.3268 70.6130 70.7834 70.9598 71.1562 71.4149 71.5896 71.8122 72.0865 72.1838 72.2721 72.8154 73.0110 73.4598 73.6080 73.7649 73.7767 74.2005 74.3890 74.7226 74.8621 75.1466 75.4414 75.7647 75.9578 76.5551 76.6213 76.8351 77.1807 77.3960 77.7624 77.8558 77.9651 78.0610 78.1284 78.4092 78.6012 78.8936 79.1318 79.3640 79.4709 79.5828 79.6627 79.7788 80.3510 80.4355 80.4574 80.7068 80.7462 80.8520 81.0298 81.3041 81.3645 81.4489 81.5677 81.7045 81.8269 81.9574 82.0321 82.2413 82.5516 82.6720 82.8090 83.0266 83.2162 83.6636 83.8298 83.9551 84.1587 84.3074 84.4430 84.6231 84.9278 85.0100 85.2058 85.2667 85.3378 85.8201 85.8648 85.9236 85.9752 86.3625 86.4635 86.5041 86.7532 86.8100 87.0455 87.1194 87.2431 87.3506 87.4576 87.8648 88.0476 88.1920 88.2546 88.6497 88.9414 89.1433 89.1990 89.3497 89.4461 89.6652 89.9810 90.2559 90.3767 90.5154 90.6713 90.8905 91.2090 91.4654 91.5462 91.7617 91.8289 92.1362 92.1429 92.5519 92.8370 93.1227 93.2072 93.4098 93.4754 93.6942 93.7787 94.0756 94.2224 94.3678 94.5086 94.6838 94.8636 94.9172 94.9656 95.2764 95.4337 95.9265 96.1170 96.1857 96.3178 96.4946 96.5132 96.6507 96.7616 97.2137 97.3543 97.5754 97.8911 98.1305 98.1435 98.3378 98.4900 98.5045 98.8369 98.9563 99.0962 99.4868 99.7709 99.8501 99.9786 100.1568 100.2274 100.5653 100.6057 100.9474 100.9622 101.2832 101.3655 101.4124 101.5718 102.2187 102.5714 102.8576 102.9030 103.0276 103.2957 103.3189 103.6910 103.9115 103.9469 104.1189 104.7359 104.8123 105.2838 105.4748 105.5688 105.6950 105.7223 105.9723 106.0823 106.2151 106.7483 106.9421 107.0555 107.1119 107.2318 107.3653 107.4219 107.7136 108.1324 108.4222 108.5114 108.7993 108.8615 109.1622 109.3885 109.4582 109.5211 109.7423 109.7722 110.0421 110.3525 110.6625 111.0604 111.4067 111.5925 111.6182 111.9728 112.1446 112.3088 112.4100 112.5968 112.6813 112.7719 113.1075 113.2120 113.3899 113.5123 113.7774 113.8080 113.9810 114.2554 114.3674 114.5007 114.6175 114.6513 114.7397 115.0346 115.1535 115.4392 115.5256 115.6282 115.9420 116.1526 116.3032 116.3935 116.4716 116.7965 116.9411 117.0482 117.1575 117.2452 117.3067 117.7199 117.8286 117.8800 118.3554 118.5641 118.6794 118.8622 119.4559 119.4937 119.6197 119.7672 120.1156 120.2493 120.9207 121.0776 121.3504 121.3724 121.8584 121.9877 122.1186 122.5068 122.5700 122.7632 123.2361 123.9608 124.2053 124.7041 124.8578 125.0717 125.1777 125.4742 125.6205 125.9166 126.0207 126.5748 126.9039 127.7085 127.7867 128.3400 128.4144 128.5559 128.6471 128.9248 129.0455 129.1741 129.2658 129.3713 129.7326 130.1678 130.4215 131.0600 131.4723 131.6314 131.7739 132.1242 132.3094 132.5261 132.8814 133.0240 133.1873 133.2124 133.4201 133.6147 133.8513 134.2134 134.3058 134.3861 134.4867 134.5907 134.7399 134.9846 135.1569 135.2849 135.9969 136.2792 136.4895 136.6751 137.8937 138.0658 138.5468 138.8856 139.6993 140.2672 140.8613 141.2042 141.3328 141.4573 141.7385 141.9993 142.1127 142.3167 142.4533 142.7000 142.8421 142.9379 143.0018 143.1438 143.6030 143.8639 144.0996 144.2696 144.8474 145.1322 145.2571 145.4807 145.8184 145.8788 146.1666 146.4152 146.5661 147.0356 147.2497 147.3373 147.6372 147.7788 147.9490 148.0479 148.2117 148.5053 148.6783 148.7676 148.7847 149.0665 149.2300 149.2876 149.4192 149.5915 149.6353 149.7117 150.0617 150.1374 150.2277 150.4798 150.5671 151.0259 151.1471 151.8871 152.3571 152.3904 152.4814 152.6333 152.7121 153.4031 153.7100 153.9038 154.0469 154.1721 154.3368 154.4627 154.7755 155.0028 155.1393 155.3602 155.5935 156.0143 156.5110 156.7852 156.9353 157.0700 157.5985 158.0501 158.1362 158.4861 158.5615 158.7299 159.0287 159.1817 159.9768 160.1523 160.6290 160.6513 160.9554 161.4003 162.7074 163.3547 163.5876 165.1411 167.0034 168.4769 168.6822 170.1210 170.6676 172.6258 173.6886 174.9427 175.9400 179.4714 180.1838 181.7551 182.2682 182.5455 185.0655 186.7488 187.2808 187.7860 188.0493 188.6273 190.1495 190.5879 191.5394 191.9193 192.7563 194.8984 195.9810 198.1665 198.6929 200.0067 202.0409 204.1032 216.4510 229.1955 232.2497 248.2373 248.9096 259.2339 444.3031 525.0169 626.1977 628.2174 629.4924 636.0351 636.9094 638.2512 645.2806 645.8223 646.2773 646.4571 648.4348 648.9201 651.9741 887.7505 895.2122 1203.7330 1207.4935 1207.8532 -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 41 42 S P O O O N 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 H -0.394401 0.720435 -0.327350 -0.338854 -0.314561 -0.338165 -0.298730 0.255202 -0.316266 -0.276409 -0.317377 0.220568 0.139164 0.212860 -0.008382 -0.027656 -0.255848 -0.270920 0.034766 -0.239504 0.082716 0.103498 0.091197 0.088508 0.089271 0.083574 0.082869 0.092474 0.104996 0.074805 0.117098 0.123283 0.100336 0.086076 0.095065 0.087229 0.093486 0.105555 0.082662 0.096249 0.086017 0.089874 0.084586 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 S P O O O N 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 H 16.3944 14.2796 8.3273 8.3389 8.3146 7.3382 7.2987 5.7448 6.3163 6.2764 6.3174 5.7794 5.8608 5.7871 6.0084 6.0277 6.2558 6.2709 5.9652 6.2395 0.9173 0.8965 0.9088 0.9115 0.9107 0.9164 0.9171 0.9075 0.8950 0.9252 0.8829 0.8767 0.8997 0.9139 0.9049 0.9128 0.9065 0.8944 0.9173 0.9038 0.9140 0.9101 0.9154 16.0000 15.0000 8.0000 8.0000 8.0000 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 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 1.0000 -0.3944 0.7204 -0.3273 -0.3389 -0.3146 -0.3382 -0.2987 0.2552 -0.3163 -0.2764 -0.3174 0.2206 0.1392 0.2129 -0.0084 -0.0277 -0.2558 -0.2709 0.0348 -0.2395 0.0827 0.1035 0.0912 0.0885 0.0893 0.0836 0.0829 0.0925 0.1050 0.0748 0.1171 0.1233 0.1003 0.0861 0.0951 0.0872 0.0935 0.1056 0.0827 0.0962 0.0860 0.0899 0.0846 2.0129 5.5306 2.1357 2.1335 2.1190 3.0706 3.0854 3.7192 3.9366 3.9316 3.9385 3.9624 3.8961 3.7436 4.1360 4.1241 3.9275 3.8859 3.8830 3.9072 1.0054 1.0186 1.0061 1.0167 1.0157 1.0041 1.0049 1.0062 1.0170 0.9905 1.0167 1.0123 1.0179 1.0101 1.0087 1.0229 1.0127 1.0099 1.0126 0.9956 1.0174 1.0143 1.0032 2.0129 5.5306 2.1357 2.1335 2.1190 3.0706 3.0854 3.7192 3.9366 3.9316 3.9385 3.9624 3.8961 3.7436 4.1360 4.1241 3.9275 3.8859 3.8830 3.9072 1.0054 1.0186 1.0061 1.0167 1.0157 1.0041 1.0049 1.0062 1.0170 0.9905 1.0167 1.0123 1.0179 1.0101 1.0087 1.0229 1.0127 1.0099 1.0126 0.9956 1.0174 1.0143 1.0032 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.8100 1.2113 1.1041 1.1995 0.8647 0.8899 0.8736 1.3798 1.5726 1.4787 1.5181 0.9167 0.9636 0.9177 0.9689 0.9907 0.9896 0.9875 0.9830 0.9835 0.9998 0.9908 0.9864 0.9888 0.9810 0.9541 0.9847 1.3588 1.4003 1.0010 1.0036 0.9716 0.9863 0.9931 0.9748 0.9830 0.9948 0.9636 0.9890 0.9825 0.9831 0.9866 0.9882 0 1 1 2 1 3 1 4 2 12 3 13 4 18 5 11 5 14 6 11 6 15 7 8 7 9 7 10 7 11 8 20 8 21 8 22 9 23 9 24 9 25 10 26 10 27 10 28 12 16 12 17 12 29 13 14 13 15 14 30 15 31 16 32 16 33 16 34 17 35 17 36 17 37 18 19 18 38 18 39 19 40 19 41 19 42 -0.021483692 -1584.195282147175 -7.47504 8.81835 1.34331 10.40416 -10.32730 0.07686 2.97091 -3.35740 -0.38649 1.39991 3.55830