Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 43 44 45 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:2.1325,-.0533,-1.1131;-.3008,-.7508,.4401;2.5549,.9677,-.2237;1.9932,-1.1123,-.1793;1.0155,-.5185,.8549;1.4253,.9712,.8261;3.7976,.3334,.4342;3.3859,-1.1488,.4828;2.8106,2.2681,-.9709;1.5609,-2.3935,-.844;1.6107,2.7298,-1.7924;3.2718,3.3642,-.0147;-1.2727,-.366,1.3763;-2.6312,-.6916,.8282;-3.16,.0228,-.2547;-3.3642,-1.7275,1.3913;-4.4171,-.3309,-.731;-2.4003,1.1462,-.8995;-4.6179,-2.0697,.907;-5.1447,-1.3661,-.1615;1.1744,-.9668,1.8476;.5857,1.5836,.49;1.7452,1.3523,1.7966;4.0171,.7528,1.4164;4.681,.4832,-.1901;4.0632,-1.7707,-.1042;3.3631,-1.5626,1.4921;3.631,2.0653,-1.6694;.6066,-2.2821,-1.3539;2.3087,-2.713,-1.5705;1.4549,-3.1864,-.103;1.2648,1.9529,-2.4718;.7698,3.0214,-1.1598;1.8772,3.6029,-2.3899;2.4955,3.6146,.7112;3.508,4.2774,-.5622;4.1666,3.0787,.5396;-1.2022,.7084,1.6041;-1.1206,-.8927,2.3305;-2.9433,-2.2802,2.2229;-4.8357,.2167,-1.5669;-1.4596,.7999,-1.3277;-2.9844,1.608,-1.6943;-2.1553,1.9314,-.1799;-5.1733,-2.8806,1.3591;-6.1208,-1.6185,-.5549; 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 1266 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 984 ENuc 1654.5897915533 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 5.666e-06 Time for diagonalization 0.399 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.228 sec Total time needed 0.631 sec 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:2.1325,-.0533,-1.1131;-.3008,-.7508,.4401;2.5549,.9677,-.2237;1.9932,-1.1123,-.1793;1.0155,-.5185,.8549;1.4253,.9712,.8261;3.7976,.3334,.4342;3.3859,-1.1488,.4828;2.8106,2.2681,-.9709;1.5609,-2.3935,-.844;1.6107,2.7298,-1.7924;3.2718,3.3642,-.0147;-1.2727,-.366,1.3763;-2.6312,-.6916,.8282;-3.16,.0228,-.2547;-3.3642,-1.7275,1.3913;-4.4171,-.3309,-.731;-2.4003,1.1462,-.8995;-4.6179,-2.0697,.907;-5.1447,-1.3661,-.1615;1.1744,-.9668,1.8476;.5857,1.5836,.49;1.7452,1.3523,1.7966;4.0171,.7528,1.4164;4.681,.4832,-.1901;4.0632,-1.7707,-.1042;3.3631,-1.5626,1.4921;3.631,2.0653,-1.6694;.6066,-2.2821,-1.3539;2.3087,-2.713,-1.5705;1.4549,-3.1864,-.103;1.2648,1.9529,-2.4718;.7698,3.0214,-1.1598;1.8772,3.6029,-2.3899;2.4955,3.6146,.7112;3.508,4.2774,-.5622;4.1666,3.0787,.5396;-1.2022,.7084,1.6041;-1.1206,-.8927,2.3305;-2.9433,-2.2802,2.2229;-4.8357,.2167,-1.5669;-1.4596,.7999,-1.3277;-2.9844,1.608,-1.6943;-2.1553,1.9314,-.1799;-5.1733,-2.8806,1.3591;-6.1208,-1.6185,-.5549; 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 4 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:2.1325,-.0533,-1.1131;-.3008,-.7508,.4401;2.5549,.9677,-.2237;1.9932,-1.1123,-.1793;1.0155,-.5185,.8549;1.4253,.9712,.8261;3.7976,.3334,.4342;3.3859,-1.1488,.4828;2.8106,2.2681,-.9709;1.5609,-2.3935,-.844;1.6107,2.7298,-1.7924;3.2718,3.3642,-.0147;-1.2727,-.366,1.3763;-2.6312,-.6916,.8282;-3.16,.0228,-.2547;-3.3642,-1.7275,1.3913;-4.4171,-.3309,-.731;-2.4003,1.1462,-.8995;-4.6179,-2.0697,.907;-5.1447,-1.3661,-.1615;1.1744,-.9668,1.8476;.5857,1.5836,.49;1.7452,1.3523,1.7966;4.0171,.7528,1.4164;4.681,.4832,-.1901;4.0632,-1.7707,-.1042;3.3631,-1.5626,1.4921;3.631,2.0653,-1.6694;.6066,-2.2821,-1.3539;2.3087,-2.713,-1.5705;1.4549,-3.1864,-.103;1.2648,1.9529,-2.4718;.7698,3.0214,-1.1598;1.8772,3.6029,-2.3899;2.4955,3.6146,.7112;3.508,4.2774,-.5622;4.1666,3.0787,.5396;-1.2022,.7084,1.6041;-1.1206,-.8927,2.3305;-2.9433,-2.2802,2.2229;-4.8357,.2167,-1.5669;-1.4596,.7999,-1.3277;-2.9844,1.608,-1.6943;-2.1553,1.9314,-.1799;-5.1733,-2.8806,1.3591;-6.1208,-1.6185,-.5549; -852.10384929 1654.58979155 -2506.69364085 -4442.90086503 1936.20722418 -1700.19832774 848.09447844 2.00472750 74.999929137566 74.999929137566 149.999858275132 -85.351536914677 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -523.4134 -523.1267 -280.9896 -280.9801 -280.9615 -280.9540 -279.8823 -279.7346 -279.6957 -279.6044 -279.5911 -279.5353 -279.5068 -279.4834 -279.4662 -279.4646 -279.3061 -279.3052 -279.0950 -279.0736 -32.1226 -31.4705 -26.6844 -25.4092 -25.0149 -24.2963 -23.9915 -23.6839 -23.3246 -21.9307 -21.7018 -21.4455 -21.1857 -19.5683 -19.3525 -19.2434 -18.5035 -18.1655 -17.7957 -16.7571 -16.5024 -16.3036 -16.0726 -15.7709 -15.2248 -14.8825 -14.8661 -14.5873 -14.3826 -14.0549 -13.9677 -13.7954 -13.7596 -13.6675 -13.4773 -13.2223 -12.9757 -12.8566 -12.6421 -12.5356 -12.4061 -12.2811 -12.1223 -11.7803 -11.6752 -11.5640 -11.5405 -11.3502 -11.0640 -10.8746 -10.5918 -9.8161 -9.4180 -9.1216 -8.8424 1.7361 1.9346 2.8369 3.1754 3.4309 3.6897 3.7958 3.9773 4.0597 4.3421 4.4466 4.5341 4.7604 4.9419 4.9777 5.0742 5.2275 5.3132 5.4995 5.5140 5.6210 5.8590 5.8966 6.0272 6.1545 6.2081 6.3382 6.3586 6.5247 6.5796 6.6950 6.8002 6.8589 7.1885 7.2242 7.3995 7.4748 7.5202 7.6787 7.8381 7.9320 8.1128 8.1823 8.3481 8.5626 8.5957 8.7629 8.8171 8.9277 9.0152 9.1825 9.5310 9.6794 9.7800 9.9298 10.1852 10.2283 10.2883 10.4156 10.6157 10.6762 10.7692 10.9525 11.0331 11.0805 11.3985 11.4117 11.6545 11.7541 11.9150 11.9969 12.1152 12.1775 12.4143 12.4995 12.5370 12.7067 12.7790 12.9302 13.0132 13.1327 13.2362 13.2952 13.4283 13.5418 13.6189 13.6710 13.8149 13.8824 13.9815 14.1447 14.1933 14.2331 14.3477 14.3633 14.4202 14.5736 14.6389 14.8556 14.8670 15.0353 15.0680 15.2142 15.2845 15.4421 15.5161 15.5393 15.7337 15.8579 15.9078 16.0923 16.1303 16.1853 16.3449 16.4086 16.4817 16.5444 16.8523 16.9903 17.1601 17.2628 17.5040 17.6306 17.9228 18.0157 18.1844 18.3456 18.5867 18.6950 19.0160 19.1093 19.2594 19.2862 19.5788 19.8340 20.1045 20.1637 20.7815 20.8877 20.9364 20.9546 21.3001 21.3679 21.4864 21.6448 21.8751 21.9587 22.1743 22.3238 22.6300 22.7422 22.9548 23.1761 23.2343 23.3546 23.5584 23.9013 23.9626 24.0387 24.3555 24.5700 24.7208 24.8946 24.9813 25.0874 25.2025 25.2965 25.6121 25.6932 26.0258 26.1441 26.2777 26.3990 26.7979 26.9939 27.1548 27.2416 27.6536 27.6672 27.8618 28.0303 28.1111 28.2450 28.3590 28.5987 28.6994 28.8428 28.9257 29.1191 29.2345 29.3341 29.4340 29.5619 29.6162 29.8160 29.9108 30.0694 30.2782 30.3873 30.4516 30.6677 30.8887 31.0008 31.0195 31.3974 31.4548 31.6276 31.7236 31.9992 32.0042 32.1602 32.2546 32.4940 32.6475 32.8301 33.1286 33.2626 33.3786 33.5185 33.5705 33.7267 33.8895 34.0172 34.2732 34.3492 34.4931 34.5309 34.8404 34.9325 35.1388 35.4455 35.4647 35.5075 35.8666 36.0319 36.1023 36.3461 36.5505 36.6500 36.8447 36.9651 37.0553 37.0976 37.1907 37.4648 37.6119 37.9654 38.0284 38.2231 38.2595 38.3045 38.5955 38.7306 38.9269 39.0718 39.1258 39.2443 39.4195 39.6266 39.8909 39.9764 40.1403 40.3158 40.4060 40.4733 40.7381 40.7905 40.8916 41.0928 41.1530 41.4562 41.5468 41.5532 41.6683 41.8065 41.9341 42.1259 42.3009 42.4048 42.4500 42.7337 43.0994 43.2147 43.3808 43.4615 43.5841 43.7098 43.8871 43.9919 44.1093 44.2971 44.4010 44.5272 44.5546 44.7146 44.8167 45.0571 45.1404 45.3918 45.4141 45.5807 45.6887 45.9097 46.1358 46.1492 46.4030 46.5085 46.7167 47.0421 47.1104 47.3281 47.4501 47.7747 47.8870 47.9329 48.3173 48.5314 48.7902 48.9129 49.0031 49.4319 49.6188 49.7021 49.9452 50.0898 50.3069 50.3402 50.7461 51.1068 51.1990 51.3524 51.4505 51.7754 52.1544 52.4278 52.8905 53.4990 53.7394 53.9298 54.3222 54.9956 55.3402 55.4487 55.7870 56.1442 56.3981 56.5740 56.8067 57.1408 57.4218 57.7397 57.8080 57.9713 58.3334 58.6407 58.6747 59.0547 59.2725 59.5050 59.7679 60.5070 60.6232 60.9657 61.2591 61.4053 62.0641 62.2268 62.7899 63.1426 63.4612 63.8576 63.9896 64.2594 64.5144 64.8143 64.9854 65.2663 65.3170 65.9503 66.2395 66.3312 67.0546 67.1857 67.4046 67.7806 67.8448 68.1072 68.4908 68.7731 68.9036 69.1136 69.5425 70.0410 70.0970 70.5745 70.7450 71.1087 71.3547 71.6298 72.0191 72.0964 72.3600 72.5406 72.7028 72.8454 73.3644 73.5907 73.7596 73.9479 74.1102 74.2602 74.6331 74.7266 75.0443 75.2948 75.3694 75.6033 75.8868 76.3999 76.5389 76.9246 76.9773 77.1914 77.3160 77.4909 77.5291 77.7770 77.7976 78.2336 78.3744 78.5246 78.7581 78.7786 78.9583 79.0739 79.2418 79.2880 79.4595 79.5745 79.7140 79.9045 80.0265 80.1373 80.3374 80.4641 80.5689 80.8623 81.0757 81.1063 81.4076 81.7159 81.9269 81.9741 82.0614 82.3310 82.4772 82.5223 82.7028 82.8682 83.0172 83.4703 83.7506 83.7968 84.1555 84.2032 84.2693 84.4842 84.5132 84.7034 84.8513 85.0588 85.1102 85.4687 85.5324 85.5669 85.6285 85.7694 85.8545 85.9275 86.1916 86.2303 86.4517 86.6568 86.7484 86.8272 87.1177 87.3308 87.4210 87.6048 87.7994 88.0899 88.2478 88.4351 88.6410 88.8600 88.9088 89.0425 89.1655 89.3050 89.4074 89.5708 89.7060 89.7451 89.7817 90.0413 90.1753 90.1996 90.6948 90.8622 90.9970 91.1402 91.3072 91.6219 91.6928 91.7920 92.0910 92.1909 92.3563 92.3957 92.5851 92.8439 92.9009 93.1278 93.3981 93.6073 93.7747 93.9527 94.1479 94.2958 94.3407 94.3675 94.5042 94.6785 94.8892 95.0578 95.2923 95.6365 95.6416 95.7617 95.8592 96.0119 96.2478 96.3662 96.4903 96.6077 96.7139 97.0274 97.0806 97.2408 97.4619 97.5939 97.6591 97.7060 97.9038 97.9829 98.0955 98.2315 98.3942 98.5333 98.8549 98.9674 99.0129 99.1046 99.1985 99.3309 99.5919 99.6862 99.7164 99.9806 100.3537 100.5047 100.5277 100.8577 100.9987 101.0315 101.2568 101.4437 101.6192 101.8854 101.9878 102.1866 102.3366 102.3748 102.6084 102.8527 103.0085 103.1278 103.4063 103.5013 103.7688 104.0357 104.1449 104.4320 104.4384 104.6008 104.7571 105.0018 105.0833 105.4313 105.5977 105.7755 105.8081 105.9406 106.1174 106.2143 106.4353 106.5608 106.5668 107.0465 107.2618 107.3590 107.4593 107.5575 107.6860 107.8005 108.0050 108.2420 108.4072 108.6562 108.7681 108.9480 109.2171 109.3238 109.4003 109.5953 109.6434 110.0572 110.1868 110.3245 110.5460 110.7182 110.8809 111.2336 111.2687 111.5407 111.6655 112.0120 112.0377 112.2398 112.4661 112.6338 112.7238 113.0457 113.2433 113.4276 113.5871 113.6292 113.6695 113.7551 114.1175 114.2332 114.2915 114.3787 114.6335 114.6626 114.8761 115.1649 115.2027 115.3523 115.4071 115.5800 115.7417 115.8208 116.0461 116.1741 116.2425 116.6160 116.7480 116.8544 116.9681 117.1710 117.3643 117.4730 117.6635 117.9070 118.0070 118.1249 118.2424 118.3506 118.6161 118.7174 118.8339 118.9234 118.9778 119.1220 119.2368 119.4566 119.7840 119.8592 120.0000 120.0929 120.2610 120.3732 120.7482 120.8078 121.0457 121.3403 121.4169 121.6093 121.6958 121.8651 122.0677 122.2345 122.3803 122.6619 122.6884 123.1812 123.3218 123.4839 123.9015 124.0224 124.3492 124.4846 124.6499 125.0135 125.3238 125.5804 125.8074 126.3314 126.3928 126.4201 126.8417 126.9613 127.2404 127.4163 127.7353 128.0117 128.0737 128.5572 128.7924 129.0327 129.1848 129.1979 129.3068 129.3588 129.5277 129.6768 130.0294 130.2729 130.6067 130.6745 130.8294 131.1486 131.7784 131.9325 132.2449 132.4534 132.5809 132.6145 132.8784 133.1127 133.2769 133.5617 133.7178 133.9307 134.1006 134.3533 134.7328 135.0129 135.2182 135.2862 135.6632 135.7373 135.9528 136.4215 136.5084 136.7897 136.8677 137.0081 137.5832 137.7428 137.9895 138.1128 138.5026 138.5945 138.9553 139.2648 139.5942 140.0359 140.1763 140.4731 140.5416 140.9316 141.4144 141.5619 141.8635 142.2522 142.5560 142.7405 142.8611 143.3084 143.6951 144.0506 144.2147 144.5056 144.5351 145.2184 145.3702 145.5581 145.7044 145.9220 146.0078 146.2426 146.5401 146.8752 146.9991 147.3419 147.4615 147.6558 147.7459 147.8320 148.0292 148.2230 148.8005 148.8516 149.3044 149.4071 149.5365 149.9586 149.9855 150.1167 150.3561 150.4293 150.6258 150.7882 151.3131 151.4697 151.8401 152.2316 152.5156 152.7407 152.8794 153.2028 153.3408 153.8318 154.0424 154.3155 154.5450 155.0228 155.5112 155.8910 156.2570 156.4317 156.7113 156.8776 157.1166 157.3502 157.8115 157.8915 158.1587 158.4021 158.8651 158.8878 159.0423 159.3419 159.4888 159.9663 160.1112 160.5923 161.2627 161.6191 162.2257 162.7032 163.2838 163.7345 164.7932 165.5619 166.8969 167.5186 167.8509 168.2618 169.2699 170.3899 171.8072 175.8579 176.0951 176.7430 181.6329 183.2887 189.8921 190.9818 192.3606 194.3629 194.9537 196.6653 205.1942 206.5468 208.4879 210.6382 612.5853 620.0180 632.5831 634.0204 635.9757 636.2908 637.1158 637.5656 639.3829 641.2942 641.9175 645.0799 645.8766 647.2704 648.5568 649.1838 649.6157 659.7987 1216.0218 1219.1927 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 43 44 45 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.355291 -0.312516 0.381499 0.318292 0.089670 -0.340240 -0.230074 -0.216795 0.009695 -0.270269 -0.283051 -0.292336 -0.007726 -0.012607 -0.024961 -0.103173 -0.107079 -0.237680 -0.147241 -0.121278 0.062087 0.087784 0.093563 0.076088 0.088088 0.080843 0.074196 0.033386 0.101342 0.083218 0.077845 0.108890 0.062227 0.088934 0.079655 0.089822 0.089862 0.097761 0.065579 0.102182 0.103329 0.112430 0.081084 0.079631 0.121226 0.122109 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 8.3553 8.3125 5.6185 5.6817 5.9103 6.3402 6.2301 6.2168 5.9903 6.2703 6.2831 6.2923 6.0077 6.0126 6.0250 6.1032 6.1071 6.2377 6.1472 6.1213 0.9379 0.9122 0.9064 0.9239 0.9119 0.9192 0.9258 0.9666 0.8987 0.9168 0.9222 0.8911 0.9378 0.9111 0.9203 0.9102 0.9101 0.9022 0.9344 0.8978 0.8967 0.8876 0.9189 0.9204 0.8788 0.8779 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 -0.3553 -0.3125 0.3815 0.3183 0.0897 -0.3402 -0.2301 -0.2168 0.0097 -0.2703 -0.2831 -0.2923 -0.0077 -0.0126 -0.0250 -0.1032 -0.1071 -0.2377 -0.1472 -0.1213 0.0621 0.0878 0.0936 0.0761 0.0881 0.0808 0.0742 0.0334 0.1013 0.0832 0.0778 0.1089 0.0622 0.0889 0.0797 0.0898 0.0899 0.0978 0.0656 0.1022 0.1033 0.1124 0.0811 0.0796 0.1212 0.1221 2.1055 1.9804 3.6856 3.7771 3.9621 3.9958 3.9687 3.9869 3.7650 3.9220 3.9475 3.9495 3.9127 3.7453 3.7774 3.9507 3.9310 3.8814 3.9870 3.9738 1.0170 1.0128 1.0162 1.0149 1.0156 1.0168 1.0193 1.0232 1.0175 1.0095 1.0054 1.0157 1.0041 1.0078 1.0004 1.0079 1.0035 0.9794 1.0081 1.0114 1.0103 1.0116 1.0148 1.0008 1.0024 1.0005 2.1055 1.9804 3.6856 3.7771 3.9621 3.9958 3.9687 3.9869 3.7650 3.9220 3.9475 3.9495 3.9127 3.7453 3.7774 3.9507 3.9310 3.8814 3.9870 3.9738 1.0170 1.0128 1.0162 1.0149 1.0156 1.0168 1.0193 1.0232 1.0175 1.0095 1.0054 1.0157 1.0041 1.0078 1.0004 1.0079 1.0035 0.9794 1.0081 1.0114 1.0103 1.0116 1.0148 1.0008 1.0024 1.0005 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9968 1.0070 0.9715 0.9678 0.9105 0.9128 0.8809 0.9679 0.9304 0.8806 0.9340 1.0189 1.0638 1.0029 0.9582 1.0106 1.0242 1.0247 0.9994 0.9587 0.9305 1.0166 0.9962 1.0051 0.9880 0.9963 0.9839 1.0008 0.9832 0.9977 0.9972 0.9481 1.0088 0.9673 1.3448 1.4071 1.4361 0.9202 1.4478 0.9667 1.4366 0.9686 0.9985 0.9943 0.9928 1.4446 0.9759 0.9752 0 2 0 3 1 4 1 12 2 5 2 6 2 8 3 4 3 7 3 9 4 5 4 20 5 21 5 22 6 7 6 23 6 24 7 25 7 26 8 10 8 11 8 27 9 28 9 29 9 30 10 31 10 32 10 33 11 34 11 35 11 36 12 13 12 37 12 38 13 14 13 15 14 16 14 17 15 18 15 39 16 19 16 40 17 41 17 42 17 43 18 19 18 44 19 45 -0.023556152 -852.127405446413 12.88643 -12.53435 0.35208 10.29388 -10.05106 0.24281 -1.07533 1.76269 0.68736 0.80956 2.05774