Orca 4.2.1 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 F 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 1 1 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 307.1826095999998 AuxInfo=1/0/N:14,15,22,23,20,16,17,18,19,12,7,9,10,8,11,13,21,1,2,3,6,5,4/E:(1,2)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:39nFFFOO1NCC3C3C3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;;s6;s4;s8;s9s10;s5s6s8;s7;s7;s9;s10;s8;s11;s16s17;s1s2s3s11;s18;s19s22;s7;s12;s6;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s22;s23;/rC:-1.7715,-.8982,-1.7513;-2.4751,-2.1432,-.1378;-3.8226,-1.5305,-1.6922;4.5648,-.0153,-.2968;-.0559,1.6721,-.3864;-.1842,-.3149,.7329;4.4851,1.2852,-.869;-2.1826,.9697,.3631;1.1343,-.7905,.7308;3.4792,-.6147,.2216;-3.1621,.1096,-.1393;2.1951,-.0781,.1743;-.6965,.8076,.1664;4.4127,2.3557,.2091;5.7202,1.4406,-1.7353;1.3553,-2.0269,1.33;3.7028,-1.8538,.8216;-2.5759,2.1099,1.0552;-4.5054,.3851,.0912;2.6391,-2.5447,1.3666;-2.8046,-1.113,-.9383;-3.9136,2.3735,1.2913;-4.8807,1.5056,.8119;3.6012,1.3516,-1.5148;2.002,.8757,-.2852;-.8385,-.9093,1.2146;5.3048,2.3293,.8363;4.3508,3.3435,-.2484;3.5417,2.2385,.8533;6.6298,1.3751,-1.137;5.711,2.4123,-2.2287;5.7606,.6718,-2.5063;.5322,-2.5862,1.7582;4.7053,-2.2587,.8482;-1.8186,2.7952,1.4118;-5.2713,-.2679,-.3024;2.8099,-3.5077,1.8292;-4.1992,3.26,1.8412;-5.9294,1.7052,.9845; 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 Number of auxiliary basis functions 1303 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 937 ENuc 1940.8610908735 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 5.904e-06 Time for diagonalization 0.352 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 0.564 sec 9 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 1 307.1826095999998 AuxInfo=1/0/N:14,15,22,23,20,16,17,18,19,12,7,9,10,8,11,13,21,1,2,3,6,5,4/E:(1,2)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:39nFFFOO1NCC3C3C3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;;s6;s4;s8;s9s10;s5s6s8;s7;s7;s9;s10;s8;s11;s16s17;s1s2s3s11;s18;s19s22;s7;s12;s6;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s22;s23;/rC:-1.7715,-.8982,-1.7513;-2.4751,-2.1432,-.1378;-3.8226,-1.5305,-1.6922;4.5648,-.0153,-.2968;-.0559,1.6721,-.3864;-.1842,-.3149,.7329;4.4851,1.2852,-.869;-2.1826,.9697,.3631;1.1343,-.7905,.7308;3.4792,-.6147,.2216;-3.1621,.1096,-.1393;2.1951,-.0781,.1743;-.6965,.8076,.1664;4.4127,2.3557,.2091;5.7202,1.4406,-1.7353;1.3553,-2.0269,1.33;3.7028,-1.8538,.8216;-2.5759,2.1099,1.0552;-4.5054,.3851,.0912;2.6391,-2.5447,1.3666;-2.8046,-1.113,-.9383;-3.9136,2.3735,1.2913;-4.8807,1.5056,.8119;3.6012,1.3516,-1.5148;2.002,.8757,-.2852;-.8385,-.9093,1.2146;5.3048,2.3293,.8363;4.3508,3.3435,-.2484;3.5417,2.2385,.8533;6.6298,1.3751,-1.137;5.711,2.4123,-2.2287;5.7606,.6718,-2.5063;.5322,-2.5862,1.7582;4.7053,-2.2587,.8482;-1.8186,2.7952,1.4118;-5.2713,-.2679,-.3024;2.8099,-3.5077,1.8292;-4.1992,3.26,1.8412;-5.9294,1.7052,.9845; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 307.1826095999998 AuxInfo=1/0/N:14,15,22,23,20,16,17,18,19,12,7,9,10,8,11,13,21,1,2,3,6,5,4/E:(1,2)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:39nFFFOO1NCC3C3C3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;;s6;s4;s8;s9s10;s5s6s8;s7;s7;s9;s10;s8;s11;s16s17;s1s2s3s11;s18;s19s22;s7;s12;s6;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s22;s23;/rC:-1.7715,-.8982,-1.7513;-2.4751,-2.1432,-.1378;-3.8226,-1.5305,-1.6922;4.5648,-.0153,-.2968;-.0559,1.6721,-.3864;-.1842,-.3149,.7329;4.4851,1.2852,-.869;-2.1826,.9697,.3631;1.1343,-.7905,.7308;3.4792,-.6147,.2216;-3.1621,.1096,-.1393;2.1951,-.0781,.1743;-.6965,.8076,.1664;4.4127,2.3557,.2091;5.7202,1.4406,-1.7353;1.3553,-2.0269,1.33;3.7028,-1.8538,.8216;-2.5759,2.1099,1.0552;-4.5054,.3851,.0912;2.6391,-2.5447,1.3666;-2.8046,-1.113,-.9383;-3.9136,2.3735,1.2913;-4.8807,1.5056,.8119;3.6012,1.3516,-1.5148;2.002,.8757,-.2852;-.8385,-.9093,1.2146;5.3048,2.3293,.8363;4.3508,3.3435,-.2484;3.5417,2.2385,.8533;6.6298,1.3751,-1.137;5.711,2.4123,-2.2287;5.7606,.6718,-2.5063;.5322,-2.5862,1.7582;4.7053,-2.2587,.8482;-1.8186,2.7952,1.4118;-5.2713,-.2679,-.3024;2.8099,-3.5077,1.8292;-4.1992,3.26,1.8412;-5.9294,1.7052,.9845; -1162.33388181 1940.86109087 -3103.19497268 -5447.28337939 2344.08840671 -2320.09084605 1157.75696424 2.00395326 83.999860041762 83.999860041762 167.999720083523 -106.859642082039 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -675.5680 -675.5463 -675.5264 -523.9811 -522.8045 -393.7533 -286.8184 -282.9894 -281.3383 -281.2163 -281.1342 -281.0288 -280.8924 -280.5866 -280.4719 -280.4556 -280.4446 -279.7574 -279.5386 -279.4346 -279.3524 -279.2978 -279.2715 -39.4206 -36.8985 -36.8370 -32.2518 -32.0553 -29.2505 -27.6750 -26.4399 -25.1482 -24.8828 -24.6064 -23.5654 -23.2039 -22.6321 -21.9426 -21.2600 -20.6490 -20.4665 -19.9343 -19.3989 -19.2873 -19.1385 -19.0737 -18.4290 -17.7463 -17.2922 -16.3898 -16.2728 -16.2223 -16.1555 -15.9929 -15.8553 -15.5807 -15.3433 -15.2857 -14.9601 -14.7179 -14.7139 -14.5121 -14.4406 -14.2346 -14.1728 -14.0767 -13.6793 -13.4868 -13.3370 -13.2121 -12.9750 -12.9027 -12.7090 -12.6057 -12.4549 -12.0586 -11.6760 -11.2937 -10.6982 -10.3623 -10.1773 -9.6749 -8.8263 -8.0661 0.4857 0.9292 1.6597 2.1024 3.2005 3.3584 3.3904 3.4994 4.0962 4.2165 4.4435 4.4760 4.7075 4.8167 4.9371 5.0035 5.1713 5.2412 5.3562 5.4829 5.6919 5.8779 6.0235 6.2101 6.4139 6.4813 6.5475 6.6497 6.7812 6.8293 7.0500 7.2057 7.3690 7.4600 7.6045 7.6466 7.7184 7.8660 7.9858 8.0561 8.2420 8.4058 8.4694 8.6275 8.7614 8.8886 9.1038 9.1734 9.3234 9.6058 9.6728 9.7559 9.9056 9.9695 10.2359 10.2556 10.4990 10.5316 10.6745 10.6929 10.8949 10.9782 11.0709 11.2073 11.3253 11.4419 11.5842 11.8267 12.0215 12.1004 12.1654 12.3709 12.5030 12.6159 12.6848 12.8650 12.9298 13.0733 13.2335 13.3252 13.4730 13.5675 13.5754 13.7401 13.8947 14.0551 14.0840 14.2385 14.2753 14.3952 14.6739 14.8226 14.8362 14.8563 14.9284 15.0598 15.1123 15.3296 15.3616 15.5340 15.5988 15.6909 15.9186 16.1131 16.2476 16.3340 16.4989 16.7686 16.9334 17.0163 17.1579 17.6064 17.8453 17.9544 18.0433 18.4175 18.6503 18.6751 18.9263 19.0068 19.1025 19.2726 19.3407 19.4817 19.6730 19.8527 20.0752 20.2468 20.3693 20.6475 20.7454 20.8582 21.0713 21.1611 21.3121 21.3348 21.5332 21.5449 21.7554 21.9006 22.0416 22.1565 22.3139 22.6591 22.7314 22.9338 23.0371 23.1670 23.2151 23.4423 23.7287 23.7587 23.9254 24.1843 24.3092 24.5293 24.5815 24.7038 24.9142 25.1693 25.3273 25.3802 25.6866 25.7425 25.8491 26.0545 26.0985 26.1913 26.6291 26.8277 26.9230 27.2083 27.2531 27.4353 27.5233 27.5919 27.7084 27.9027 28.0916 28.2484 28.4756 28.5100 28.6799 28.7216 28.8032 29.1824 29.2200 29.5295 29.6167 29.7989 29.9141 30.1264 30.3673 30.4046 30.5056 30.8215 31.0022 31.2104 31.3702 31.6870 31.8790 32.0380 32.3393 32.3802 32.6085 32.7700 33.1088 33.2124 33.3883 33.4287 33.6161 33.8771 33.9119 34.2339 34.4449 34.6184 34.7595 34.9450 35.1450 35.1824 35.3834 35.4429 35.7869 35.9219 36.1989 36.3813 36.5676 36.8655 37.0532 37.1623 37.2074 37.6771 37.9038 37.9690 37.9938 38.2041 38.2562 38.5353 38.7416 38.8034 39.0293 39.2846 39.3521 39.3843 39.5060 39.7682 39.9440 40.1533 40.2156 40.4279 40.5373 40.8207 40.9088 41.1051 41.1670 41.2853 41.4753 41.8876 41.9568 42.1876 42.2751 42.4611 42.8731 43.0499 43.1622 43.2736 43.3615 43.6523 43.7889 44.0772 44.1341 44.3541 44.6731 44.9274 45.1033 45.2634 45.3589 45.4209 45.7488 45.7920 45.9458 46.0569 46.3272 46.4761 46.8325 46.9742 47.1158 47.5357 47.7216 47.8639 48.0148 48.0998 48.6141 48.7609 48.8172 49.1513 49.2462 49.4383 49.6083 49.7548 49.8686 50.1034 50.5822 50.7382 51.0278 51.2083 51.6943 51.9609 52.4256 52.8608 53.2950 53.4151 54.0534 54.1860 54.3477 54.6229 54.8471 55.2966 55.6725 55.8531 56.0278 56.3112 56.6157 56.8998 57.2207 57.4367 57.5288 57.9366 58.0072 58.1717 58.4765 58.6266 58.6906 59.2765 59.3732 59.5034 59.9711 60.3072 60.4638 60.7501 61.0301 61.2199 61.4483 61.8680 62.2322 62.6831 62.9656 63.1979 63.5705 63.8179 64.0978 64.2903 64.4024 64.7304 65.0165 65.1101 65.5062 65.7397 66.0075 66.3550 66.6213 66.8827 67.2174 67.3133 67.4300 67.7507 68.0504 68.1819 68.4969 68.6699 69.2715 69.5782 69.6237 70.0980 70.5655 70.7466 70.9895 71.1391 71.3173 71.7578 71.8855 72.1799 72.5056 72.5786 73.0805 73.8204 73.9611 74.3556 74.5740 74.6816 74.9187 75.1932 75.3678 75.7895 75.9568 76.1015 76.3320 76.4868 76.6811 76.9562 77.2042 77.5747 77.9290 78.1921 78.2460 78.3672 78.5394 78.6597 78.8388 78.9865 79.2719 79.3581 79.4048 79.6634 80.0443 80.0641 80.1596 80.4089 80.6777 80.8230 80.8759 81.0178 81.1562 81.4817 81.7017 81.8183 81.9101 82.2422 82.3471 82.4384 82.5759 82.7720 82.9369 83.0387 83.2563 83.4361 83.6160 83.9471 84.0810 84.1783 84.1951 84.3360 84.5217 84.5971 84.8178 84.9488 85.0044 85.0761 85.1854 85.3649 85.6064 85.6643 85.8554 85.9987 86.1030 86.6711 86.8120 86.9315 87.0880 87.1336 87.3064 87.5285 87.8470 88.0300 88.1138 88.2146 88.2553 88.5868 88.7125 88.7888 88.9437 89.1384 89.1719 89.3776 89.5677 89.5843 89.7462 89.9599 90.1382 90.3324 90.4597 90.7507 90.9229 91.1050 91.2108 91.2423 91.4998 91.5746 91.6765 91.9335 92.2834 92.3655 92.6702 92.7851 92.8230 93.0885 93.1259 93.3144 93.3939 93.6689 93.7113 93.8272 94.0530 94.1473 94.2779 94.4433 94.5272 94.7636 95.0579 95.1372 95.3977 95.5010 95.6442 95.8318 95.9794 96.0531 96.1532 96.2491 96.5402 96.7455 96.8596 96.9185 97.2093 97.3653 97.7578 97.8371 98.2295 98.2825 98.3652 98.5922 98.6939 98.7965 98.9533 99.1829 99.3864 99.6706 99.8042 99.9147 100.1518 100.2310 100.5096 100.6696 100.9312 101.2877 101.5350 102.1814 102.4151 102.6202 102.8969 103.0945 103.2268 103.5846 103.6346 103.8354 104.0424 104.1225 104.5418 104.7995 105.0830 105.1082 105.3189 105.4819 105.5766 105.6211 105.7224 105.9512 106.2787 106.4161 106.6072 106.8328 106.8841 106.9839 107.1554 107.3220 107.4621 107.5906 107.8063 108.0273 108.1330 108.5137 108.5448 108.6946 108.9266 109.0222 109.0870 109.4007 109.7043 109.9666 110.1138 110.4689 110.7317 110.8955 110.9680 111.0882 111.2531 111.4648 111.8108 112.1277 112.4807 112.5987 112.8123 112.8530 113.1370 113.3354 113.3764 113.8376 113.9063 114.0546 114.1636 114.4544 114.5348 114.7587 114.7897 115.0251 115.2706 115.4273 115.8602 116.0263 116.0599 116.3061 116.4503 116.7009 116.9013 117.0087 117.3521 117.4117 117.5553 117.7581 117.9397 118.2466 118.2844 118.4519 118.5005 118.6958 118.9370 119.2732 119.5505 119.6282 119.8310 120.0070 120.2580 120.3727 120.4599 120.5247 121.0023 121.3414 121.6622 121.8062 122.0600 122.5101 122.8999 123.3887 123.4777 124.1759 124.4088 124.8543 125.4509 125.6215 126.0549 126.1444 126.3176 126.5613 126.6764 127.3898 127.5388 127.8645 128.3483 128.4542 128.7065 129.0477 129.2226 129.3738 129.4927 129.8638 130.0342 130.4477 130.9017 131.0987 131.2918 131.4585 131.8691 132.1098 132.2553 132.3038 132.6614 132.9161 133.3468 133.4295 133.7640 134.0870 134.3289 134.5938 135.0738 135.5276 135.7120 135.9967 136.5018 136.8771 137.0723 137.5243 137.7583 138.0482 138.7939 139.3275 139.7671 140.0892 140.8126 141.0195 141.8121 142.2172 142.2377 142.5350 142.7469 143.1413 143.3999 143.5035 144.4956 144.9109 145.2372 145.4148 145.7071 145.7648 145.9222 146.0526 146.6280 147.1816 147.5125 147.6066 148.0209 148.3428 148.3999 148.6844 148.9993 149.2418 149.3059 149.5827 150.0010 150.2651 150.8204 150.9653 151.2209 151.9860 152.1636 152.5670 152.8684 153.2735 153.7850 154.0297 154.4761 154.5736 154.6572 155.1460 155.8187 156.1964 156.8584 157.2362 157.7617 158.0714 158.5845 158.7200 159.3583 159.7977 160.5490 161.5759 162.4924 163.1486 164.3669 164.4662 165.5334 166.5767 167.3557 168.3062 168.5909 169.7509 172.4557 173.5711 176.2365 177.1722 177.8391 179.1009 180.9108 181.4858 183.4330 185.8531 186.9645 187.4407 188.5684 188.5857 188.7414 188.8892 188.9932 189.0959 189.2437 189.3752 189.5294 189.5959 190.4727 192.4136 192.7143 193.2396 194.1365 194.5481 194.7283 195.3034 196.6808 197.3765 199.4410 202.7226 203.1881 204.1540 204.8422 206.7979 208.5700 209.5518 209.9023 227.9916 228.6336 229.3811 232.9420 233.5268 235.6178 239.1381 241.1644 241.3619 244.3119 246.0134 247.5875 247.8807 250.7552 251.5730 613.6531 622.1105 625.6413 632.2621 632.4067 632.7321 634.0878 635.0252 635.9963 636.1721 636.5616 637.0506 645.9571 646.1284 648.3880 657.0098 658.0453 904.8113 1199.7413 1216.9196 1559.3601 1561.4116 1565.2934 -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 F 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 -0.157409 -0.180262 -0.168085 -0.290274 -0.387016 -0.146654 0.128338 0.074550 0.128330 0.295727 -0.226481 -0.210956 0.376866 -0.248973 -0.239745 -0.229123 -0.249940 -0.184625 -0.050001 -0.064236 0.536730 -0.103559 -0.137062 0.060227 0.144055 0.145095 0.084707 0.084884 0.096157 0.084761 0.077976 0.094093 0.093790 0.115306 0.129848 0.132122 0.120203 0.135599 0.135038 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 F 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 9.1574 9.1803 9.1681 8.2903 8.3870 7.1467 5.8717 5.9255 5.8717 5.7043 6.2265 6.2110 5.6231 6.2490 6.2397 6.2291 6.2499 6.1846 6.0500 6.0642 5.4633 6.1036 6.1371 0.9398 0.8559 0.8549 0.9153 0.9151 0.9038 0.9152 0.9220 0.9059 0.9062 0.8847 0.8702 0.8679 0.8798 0.8644 0.8650 9.0000 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 -0.1574 -0.1803 -0.1681 -0.2903 -0.3870 -0.1467 0.1283 0.0745 0.1283 0.2957 -0.2265 -0.2110 0.3769 -0.2490 -0.2397 -0.2291 -0.2499 -0.1846 -0.0500 -0.0642 0.5367 -0.1036 -0.1371 0.0602 0.1441 0.1451 0.0847 0.0849 0.0962 0.0848 0.0780 0.0941 0.0938 0.1153 0.1298 0.1321 0.1202 0.1356 0.1350 1.1498 1.1072 1.1387 2.1308 2.1257 3.2490 3.8725 3.6988 3.9604 3.8927 3.9277 3.8852 4.0553 3.8998 3.9265 4.0146 4.0545 4.0412 3.9095 3.9845 4.4578 3.9480 3.9728 1.0011 1.0427 1.0332 1.0087 1.0103 1.0101 1.0100 1.0072 1.0110 1.0198 1.0188 1.0180 1.0143 0.9992 0.9984 0.9998 1.1498 1.1072 1.1387 2.1308 2.1257 3.2490 3.8725 3.6988 3.9604 3.8927 3.9277 3.8852 4.0553 3.8998 3.9265 4.0146 4.0545 4.0412 3.9095 3.9845 4.4578 3.9480 3.9728 1.0011 1.0427 1.0332 1.0087 1.0103 1.0101 1.0100 1.0072 1.0110 1.0198 1.0188 1.0180 1.0143 0.9992 0.9984 0.9998 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.1354 1.0930 1.1480 0.9010 1.1232 1.9688 1.0235 1.1799 0.9730 0.9582 0.9550 0.9966 1.3630 0.8853 1.4426 1.4210 1.3830 1.3230 1.3843 1.4219 1.0195 0.9243 0.9868 0.9871 0.9846 0.9908 0.9895 0.9946 1.4668 0.9610 1.4718 0.9813 1.4589 0.9574 1.4245 0.9598 0.9797 1.4290 0.9692 0.9714 0 20 1 20 2 20 3 6 3 9 4 12 5 8 5 12 5 25 6 13 6 14 6 23 7 10 7 12 7 17 8 11 8 15 9 11 9 16 10 18 10 20 11 24 13 26 13 27 13 28 14 29 14 30 14 31 15 19 15 32 16 19 16 33 17 21 17 34 18 22 18 35 19 36 21 22 21 37 22 38 -0.017483805 -1162.351365612411 32.91424 -33.87753 -0.96328 16.29143 -15.85772 0.43370 6.68123 -5.77976 0.90147 1.38876 3.52995