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 N N N N N 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 1 1 1 1 1 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 3 250.19399999999985 AuxInfo=1/0/N:18,19,14,16,12,10,8,6,7,9,20,11,13,15,17,3,5,4,2,1/CRV:11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:45nNN2NN2N2CCCCCC3CC3CC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s6;s6;s7;s8;s9;s10;s2s11;s12;s1s3s11;s13;s1s2s5;s14;s16;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s3;s3;s20;/rC:-.4236,-2.1196,1.5365;.1972,-2.4392,-.7092;.4664,-.5979,2.9917;-1.2855,-2.6118,2.4399;-1.4863,-3.6968,.4639;.6838,2.3078,1.0222;1.8736,1.6948,.296;.2523,3.6648,.4699;2.2933,.3259,.8378;-.171,3.6673,-.9984;1.2575,-.7561,.6751;-1.322,2.7198,-1.3172;1.0635,-1.46,-.5412;-1.7638,2.7466,-2.7781;.4539,-1.1144,1.7484;1.8347,-1.1123,-1.7873;-.5468,-2.7743,.3351;-2.3693,4.0714,-3.2232;.9277,-.4758,-2.8386;-1.8845,-3.55,1.7319;.9389,2.4387,2.0809;-.1622,1.615,.996;1.6463,1.5963,-.7685;2.7269,2.3773,.3601;-.5772,4.0398,1.077;1.0694,4.3804,.604;2.5715,.422,1.8922;3.2185,.0174,.3475;-.4509,4.69,-1.2641;.6839,3.424,-1.6382;-2.1773,2.9577,-.6743;-1.0352,1.6945,-1.0634;-2.4938,1.9494,-2.9376;-.9102,2.5006,-3.4179;2.2518,-2.0376,-2.189;2.6758,-.4529,-1.5767;-3.2134,4.3515,-2.5902;-1.647,4.8875,-3.187;-2.7353,4.0119,-4.2484;.1044,-1.143,-3.0868;1.4848,-.2641,-3.7511;.5016,.4641,-2.4833;-.2585,-.898,3.623;.8694,.3066,3.1458;-2.6581,-4.1598,2.1737; 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 1255 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 970 ENuc 1629.3080973834 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 1.567e-05 Time for diagonalization 0.404 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.216 sec Total time needed 0.625 sec 7 7 7 7 7 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 1 250.19399999999985 AuxInfo=1/0/N:18,19,14,16,12,10,8,6,7,9,20,11,13,15,17,3,5,4,2,1/CRV:11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:45nNN2NN2N2CCCCCC3CC3CC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s6;s6;s7;s8;s9;s10;s2s11;s12;s1s3s11;s13;s1s2s5;s14;s16;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s3;s3;s20;/rC:-.4236,-2.1196,1.5365;.1972,-2.4392,-.7092;.4664,-.5979,2.9917;-1.2855,-2.6118,2.4399;-1.4863,-3.6968,.4639;.6838,2.3078,1.0222;1.8736,1.6948,.296;.2523,3.6648,.4699;2.2933,.3259,.8378;-.171,3.6673,-.9984;1.2575,-.7561,.6751;-1.322,2.7198,-1.3172;1.0635,-1.46,-.5412;-1.7638,2.7466,-2.7781;.4539,-1.1144,1.7484;1.8347,-1.1123,-1.7873;-.5468,-2.7743,.3351;-2.3693,4.0714,-3.2232;.9277,-.4758,-2.8386;-1.8845,-3.55,1.7319;.9389,2.4387,2.0809;-.1622,1.615,.996;1.6463,1.5963,-.7685;2.7269,2.3773,.3601;-.5772,4.0398,1.077;1.0694,4.3804,.604;2.5715,.422,1.8922;3.2185,.0174,.3475;-.4509,4.69,-1.2641;.6839,3.424,-1.6382;-2.1773,2.9577,-.6743;-1.0352,1.6945,-1.0634;-2.4938,1.9494,-2.9376;-.9102,2.5006,-3.4179;2.2518,-2.0376,-2.189;2.6758,-.4529,-1.5767;-3.2134,4.3515,-2.5902;-1.647,4.8875,-3.187;-2.7353,4.0119,-4.2484;.1044,-1.143,-3.0868;1.4848,-.2641,-3.7511;.5016,.4641,-2.4833;-.2585,-.898,3.623;.8694,.3066,3.1458;-2.6581,-4.1598,2.1737; 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 4 250.19399999999985 AuxInfo=1/0/N:18,19,14,16,12,10,8,6,7,9,20,11,13,15,17,3,5,4,2,1/CRV:11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:45nNN2NN2N2CCCCCC3CC3CC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s6;s6;s7;s8;s9;s10;s2s11;s12;s1s3s11;s13;s1s2s5;s14;s16;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s3;s3;s20;/rC:-.4236,-2.1196,1.5365;.1972,-2.4392,-.7092;.4664,-.5979,2.9917;-1.2855,-2.6118,2.4399;-1.4863,-3.6968,.4639;.6838,2.3078,1.0222;1.8736,1.6948,.296;.2523,3.6648,.4699;2.2933,.3259,.8378;-.171,3.6673,-.9984;1.2575,-.7561,.6751;-1.322,2.7198,-1.3172;1.0635,-1.46,-.5412;-1.7638,2.7466,-2.7781;.4539,-1.1144,1.7484;1.8347,-1.1123,-1.7873;-.5468,-2.7743,.3351;-2.3693,4.0714,-3.2232;.9277,-.4758,-2.8386;-1.8845,-3.55,1.7319;.9389,2.4387,2.0809;-.1622,1.615,.996;1.6463,1.5963,-.7685;2.7269,2.3773,.3601;-.5772,4.0398,1.077;1.0694,4.3804,.604;2.5715,.422,1.8922;3.2185,.0174,.3475;-.4509,4.69,-1.2641;.6839,3.424,-1.6382;-2.1773,2.9577,-.6743;-1.0352,1.6945,-1.0634;-2.4938,1.9494,-2.9376;-.9102,2.5006,-3.4179;2.2518,-2.0376,-2.189;2.6758,-.4529,-1.5767;-3.2134,4.3515,-2.5902;-1.647,4.8875,-3.187;-2.7353,4.0119,-4.2484;.1044,-1.143,-3.0868;1.4848,-.2641,-3.7511;.5016,.4641,-2.4833;-.2585,-.898,3.623;.8694,.3066,3.1458;-2.6581,-4.1598,2.1737; -860.50986415 1629.30809738 -2489.81796153 -4400.21013577 1910.39217424 -1717.10486067 856.59499652 2.00457027 75.000108805215 75.000108805215 150.000217610430 -85.957943094092 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -395.1743 -393.5831 -393.0106 -392.1431 -391.7885 -282.8146 -282.1120 -281.2938 -281.0153 -280.1908 -280.1819 -279.8585 -279.7898 -279.7544 -279.6559 -279.5182 -279.4642 -279.4569 -279.3877 -279.2320 -33.3571 -29.8560 -29.2343 -27.6886 -26.0211 -25.8853 -25.3640 -24.6500 -24.0846 -23.4622 -22.4241 -21.5156 -21.2657 -20.9330 -20.2250 -19.6093 -19.4095 -18.9808 -18.8136 -18.1319 -17.4443 -16.8189 -16.7376 -16.4225 -16.0530 -15.7092 -15.4251 -15.0628 -14.8081 -14.7638 -14.5074 -14.1900 -14.1279 -13.8610 -13.5735 -13.4837 -13.4217 -12.8557 -12.7077 -12.5163 -12.3449 -12.2465 -12.0475 -12.0271 -11.9310 -11.7841 -11.5573 -11.2506 -11.1755 -10.9616 -10.7825 -10.1830 -9.8150 -9.3149 -8.3662 1.0501 1.7351 2.5325 2.8881 3.1422 3.2650 3.6009 3.7918 3.8471 3.9698 4.1991 4.3899 4.5654 4.6355 4.8786 4.8949 4.9681 5.0791 5.2214 5.2577 5.3381 5.5603 5.5963 5.8505 5.9797 6.0693 6.1637 6.3116 6.4004 6.5733 6.6077 6.6704 6.7769 6.9929 7.1716 7.2778 7.3972 7.6759 7.8155 7.9418 8.0244 8.1162 8.2260 8.3181 8.4519 8.6447 8.7954 8.8445 8.9450 9.1227 9.2271 9.3530 9.4846 9.5393 9.6611 9.7603 9.8372 9.9601 10.1059 10.2988 10.5205 10.7299 10.9572 11.0490 11.2034 11.4143 11.5259 11.7241 11.7878 11.9259 12.1885 12.3892 12.5225 12.6018 12.7757 12.9229 13.0450 13.1191 13.2605 13.3750 13.3907 13.4840 13.5357 13.6650 13.7648 13.8080 13.9260 14.0571 14.0938 14.2673 14.3345 14.3738 14.5016 14.5664 14.6492 14.7709 14.8332 14.8562 14.9510 15.0677 15.1583 15.2206 15.2862 15.3939 15.5899 15.7369 15.7860 15.9032 16.0842 16.1743 16.3192 16.3508 16.4422 16.5364 16.6095 16.7346 16.8739 17.1143 17.2033 17.4299 17.6209 17.7120 17.8253 17.8729 18.0693 18.1742 18.3602 18.4686 18.7195 19.0455 19.1167 19.2865 19.4029 19.4868 19.6583 19.9481 20.0272 20.0773 20.2928 20.5362 20.6251 20.9053 21.0553 21.2816 21.4092 21.5528 21.8788 22.1578 22.2761 22.3875 22.4530 22.4836 22.7874 23.0157 23.2067 23.3578 23.5442 23.7926 23.8651 24.1154 24.2475 24.4063 24.7302 24.8299 24.8884 25.0481 25.2877 25.4671 25.6901 25.8539 25.9385 26.0702 26.4465 26.5575 26.7062 26.7913 27.1233 27.3023 27.3371 27.3555 27.7325 27.8182 28.0965 28.4059 28.5102 28.7226 28.8797 28.8871 29.1668 29.2489 29.5133 29.6194 29.7543 29.7723 30.0035 30.3638 30.4377 30.6970 30.8977 30.9655 31.1224 31.2660 31.3556 31.6522 31.7851 31.9566 32.0867 32.2759 32.4298 32.5698 32.6789 32.8629 32.9275 33.1521 33.2341 33.3453 33.5091 33.7137 33.8110 33.9623 34.2003 34.3475 34.5112 34.6032 34.7475 34.8241 34.9493 35.1260 35.4501 35.6309 35.8461 35.9379 36.0243 36.6265 36.6769 36.7913 36.8295 36.9588 37.1642 37.4395 37.5296 37.6035 37.7810 37.9694 38.1752 38.2184 38.4474 38.6288 38.7304 38.9509 39.0991 39.3548 39.6286 39.7811 39.8969 40.0168 40.1502 40.4017 40.5772 40.7796 40.9715 41.1710 41.2666 41.4252 41.5669 41.8725 41.8877 41.9448 42.1369 42.2252 42.3600 42.4232 42.6875 42.7794 42.8937 43.0075 43.1820 43.2581 43.3671 43.4427 43.6501 43.7524 43.8289 43.9196 44.0523 44.2201 44.3575 44.5612 44.6038 44.7191 44.8007 45.0725 45.4019 45.4231 45.7555 45.8473 45.9788 46.2063 46.3043 46.3285 46.4475 46.4928 46.8844 47.0499 47.2176 47.3361 47.4638 47.8196 47.9350 48.1589 48.2372 48.3479 48.4488 48.5663 48.7231 49.1192 49.3501 49.5219 49.8310 50.1491 50.3315 50.5521 50.6365 50.8746 50.9881 51.1538 51.3164 51.4990 51.8258 52.2219 52.2937 52.4401 53.2164 53.3353 53.6339 53.9058 54.2131 54.9083 55.0941 55.5068 56.0375 56.5823 56.7091 56.8742 57.2672 57.3519 57.8761 58.1314 58.3319 58.7030 59.2086 59.5095 59.6577 59.9510 60.4345 60.5857 60.7050 60.8608 61.2866 61.3392 61.3905 61.6779 61.9788 62.2722 62.9468 63.0902 63.2910 63.7176 63.9624 64.2094 64.5434 64.8138 65.1505 65.5857 65.6883 65.8882 66.2422 66.6123 66.9546 67.5176 67.5580 67.9955 68.6184 68.8257 69.2395 69.4250 69.9344 70.2831 70.5173 70.6817 70.9760 71.0237 71.3213 71.9493 72.0131 72.2821 72.5025 72.6314 72.7342 73.0654 73.1091 73.2653 73.4919 73.7311 73.8110 74.1789 74.4001 74.6689 74.8388 75.1054 75.3769 75.4103 75.5695 75.9090 76.1348 76.6925 76.7420 76.9384 77.0392 77.2339 77.5556 77.9205 78.1329 78.3091 78.4965 78.7190 78.9983 79.0511 79.2306 79.3369 79.8156 79.9927 80.1164 80.4758 80.5136 80.6682 80.7662 80.8663 81.1824 81.2194 81.4837 81.5455 81.8271 81.9782 82.1270 82.1998 82.3302 82.4168 82.5163 82.7999 82.8437 83.2148 83.3823 83.5238 83.6605 83.7475 84.0049 84.3104 84.5739 84.7805 84.8239 85.1042 85.1312 85.1794 85.4804 85.5603 85.6434 85.8771 85.9428 86.1470 86.2404 86.4359 86.6520 86.8174 86.8630 86.8889 87.1452 87.2584 87.3244 87.5483 87.7899 87.8980 88.0180 88.1033 88.1789 88.4063 88.4317 88.6857 88.7306 88.8978 88.9674 89.3546 89.3898 89.5569 89.6526 89.9475 90.0323 90.1145 90.1301 90.1978 90.2573 90.4404 90.6909 90.7500 90.9009 91.0211 91.1111 91.3299 91.4495 91.6485 91.8054 91.8986 92.1469 92.2552 92.3943 92.7389 92.9376 93.0409 93.1294 93.2719 93.5368 93.6347 93.7442 93.7801 93.8599 94.4843 94.6509 94.7136 94.8677 95.1765 95.3780 95.6153 95.7374 95.9956 96.2203 96.5852 96.7218 96.8459 96.9815 97.0703 97.3952 97.5028 97.7590 98.0234 98.2303 98.3108 98.7742 98.8414 99.0983 99.1979 99.4592 99.5879 99.8353 100.1720 100.2207 100.4729 100.8441 101.0824 101.1821 101.4460 101.4842 101.5810 101.7924 101.8524 102.0098 102.2811 102.3817 102.5575 102.8019 102.8793 103.0414 103.3879 103.4218 103.4792 103.5845 103.7068 103.7406 104.0687 104.1254 104.2118 104.5128 104.6318 104.9152 105.2578 105.3176 105.5718 105.5817 105.8615 106.0699 106.4208 106.6065 106.9071 106.9629 107.2331 107.3512 107.5697 107.7159 107.8000 108.0582 108.0799 108.2456 108.4689 108.5535 108.5923 108.9038 108.9747 109.0037 109.3455 109.5647 109.6085 109.7428 110.0199 110.1206 110.1827 110.3637 110.6137 110.7545 110.9053 111.0811 111.3050 111.4259 111.6222 111.7066 111.8270 112.2005 112.4066 112.4934 112.5978 112.7454 112.8873 112.9525 113.0858 113.3267 113.4081 113.6383 113.8460 113.8957 114.0047 114.2654 114.4342 114.5161 114.7304 114.7472 115.1385 115.3298 115.4455 115.4875 115.6097 115.6230 115.9493 116.1949 116.3310 116.4162 116.5142 116.6383 116.8860 117.0539 117.1657 117.2147 117.4464 117.5956 117.7752 117.9197 118.1549 118.4302 118.5235 118.9644 119.0573 119.2796 119.4374 119.6526 119.9831 120.1185 120.2942 120.5612 120.5918 120.8491 121.2163 121.3993 121.6435 121.7338 121.8059 121.9980 122.1887 122.3880 122.6475 122.8565 122.9503 123.2521 123.4795 123.6174 123.7686 123.9950 124.1780 124.5355 124.9560 125.0642 125.3439 125.5250 125.6682 125.9976 126.1116 126.4560 126.9437 127.2016 127.4151 127.5161 127.9088 128.0488 128.1748 128.5579 128.9321 128.9585 129.1040 129.2881 129.6363 129.8858 130.3314 130.5055 130.5808 130.8241 130.9039 131.1059 131.3785 131.4929 131.6647 131.9995 132.3789 132.4398 132.6654 132.7566 132.8729 133.2333 133.6432 133.9755 134.0520 134.1060 134.4300 134.8673 134.9858 135.0094 135.3595 135.5223 135.7164 135.9123 135.9749 136.0741 136.2528 136.3050 136.5961 136.8715 137.0079 137.1280 137.4565 137.7337 137.9235 138.0330 138.2662 138.7798 139.0190 139.3173 139.4015 139.5158 139.7560 139.9993 140.1168 140.2678 140.4772 140.7344 140.9974 141.2298 141.3499 141.5911 141.7234 141.9284 142.0341 142.3107 142.5958 142.8247 143.2976 143.6039 143.8991 144.1499 144.4036 145.0153 145.2618 145.4832 145.7350 146.0131 146.2875 146.6387 147.1081 147.3725 147.4925 147.8214 147.8664 148.2338 148.4723 148.7959 148.8882 149.0947 149.2047 149.2782 149.4597 149.6464 149.7443 150.0786 150.2203 150.3939 150.7219 151.2276 151.5071 151.5982 151.8225 151.9677 152.1329 152.1886 152.4749 152.5788 152.8938 153.0033 153.0726 153.6366 153.7216 153.8571 154.0471 154.4045 154.5366 154.6876 154.9338 155.3626 155.4424 155.5642 155.7834 156.1030 156.1341 156.5900 156.7184 156.9009 157.0923 157.2150 157.6546 157.8550 158.0256 158.3694 158.8492 158.9755 159.1949 159.3072 159.4372 159.5984 159.8411 160.2270 160.3493 160.8399 160.9906 161.3444 161.7852 162.3549 162.7085 162.7964 162.9918 164.3134 164.9112 166.7682 168.7506 170.2933 173.6414 175.8826 177.8477 180.2794 181.8527 184.6005 189.5077 197.2561 628.7110 635.2391 637.4987 638.6168 639.7582 640.4749 640.6148 640.9292 642.6891 643.0478 643.4943 646.0407 646.4387 646.8162 647.7176 879.1683 885.4596 891.1137 896.6444 906.6901 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 N N N N N 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 0.149499 -0.307953 -0.273061 -0.399128 -0.306729 -0.154076 -0.118411 -0.174629 -0.204711 -0.130188 -0.086477 -0.137411 0.165044 -0.110521 0.239758 -0.160611 0.209714 -0.252853 -0.197583 0.097369 0.068424 0.090818 0.071416 0.083427 0.077079 0.075067 0.085762 0.104122 0.081623 0.067532 0.077294 0.064668 0.077065 0.051138 0.091246 0.073048 0.076083 0.071757 0.087309 0.110031 0.088900 0.007692 0.176578 0.167290 0.127588 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 N N N N N 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 6.8505 7.3080 7.2731 7.3991 7.3067 6.1541 6.1184 6.1746 6.2047 6.1302 6.0865 6.1374 5.8350 6.1105 5.7602 6.1606 5.7903 6.2529 6.1976 5.9026 0.9316 0.9092 0.9286 0.9166 0.9229 0.9249 0.9142 0.8959 0.9184 0.9325 0.9227 0.9353 0.9229 0.9489 0.9088 0.9270 0.9239 0.9282 0.9127 0.8900 0.9111 0.9923 0.8234 0.8327 0.8724 7.0000 7.0000 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 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 0.1495 -0.3080 -0.2731 -0.3991 -0.3067 -0.1541 -0.1184 -0.1746 -0.2047 -0.1302 -0.0865 -0.1374 0.1650 -0.1105 0.2398 -0.1606 0.2097 -0.2529 -0.1976 0.0974 0.0684 0.0908 0.0714 0.0834 0.0771 0.0751 0.0858 0.1041 0.0816 0.0675 0.0773 0.0647 0.0771 0.0511 0.0912 0.0730 0.0761 0.0718 0.0873 0.1100 0.0889 0.0077 0.1766 0.1673 0.1276 3.3316 3.0356 3.2681 2.7695 3.0628 3.8545 3.8077 3.9770 3.8418 3.8414 3.5262 3.8769 3.8497 3.8932 4.0627 3.9122 4.3596 3.9400 3.9135 4.0705 1.0103 0.9954 1.0053 1.0178 1.0087 1.0087 1.0164 1.0077 1.0145 1.0026 1.0117 1.0053 1.0064 1.0090 1.0212 1.0113 1.0024 1.0022 1.0069 1.0173 1.0080 1.0149 1.0398 1.0313 0.9998 3.3316 3.0356 3.2681 2.7695 3.0628 3.8545 3.8077 3.9770 3.8418 3.8414 3.5262 3.8769 3.8497 3.8932 4.0627 3.9122 4.3596 3.9400 3.9135 4.0705 1.0103 0.9954 1.0053 1.0178 1.0087 1.0087 1.0164 1.0077 1.0145 1.0026 1.0117 1.0053 1.0064 1.0090 1.0212 1.0113 1.0024 1.0022 1.0069 1.0173 1.0080 1.0149 1.0398 1.0313 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 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9388 1.2158 1.1354 1.5097 1.4241 1.2335 0.9591 0.9831 1.5649 1.5807 1.4276 0.9004 0.9500 1.0007 0.9928 0.9109 1.0111 1.0040 0.9378 1.0146 1.0186 0.8161 1.0469 1.0263 0.9102 1.0051 1.0021 1.2522 1.4070 0.9432 0.9978 1.0156 0.9399 0.9406 1.0074 1.0028 0.9439 0.9846 1.0340 0.9943 0.9932 0.9984 0.9951 1.0001 0.9758 0.9742 0 3 0 14 0 16 1 12 1 16 2 14 2 42 2 43 3 19 4 16 4 19 5 6 5 7 5 20 5 21 6 8 6 22 6 23 7 9 7 24 7 25 8 10 8 26 8 27 9 11 9 28 9 29 10 12 10 14 11 13 11 30 11 31 12 15 13 17 13 32 13 33 15 18 15 34 15 35 17 36 17 37 17 38 18 39 18 40 18 41 19 44 -0.022099039 -860.531963185400 2.43050 -1.46208 0.96842 36.81531 -34.84602 1.96929 -17.30211 18.15748 0.85537 2.35533 5.98678