Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 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 H H H H H 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 250.18739999999985 AuxInfo=1/0/N:12,13,10,6,7,20,19,17,18,16,15,14,4,11,9,8,5,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:41nOO1NCC3CCC3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s3;s3;s1;s8;s4;s9;s6;s7;s8;s9;s11;s14s16;s11;s15;s18s19;s4;s6;s6;s7;s7;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:-.1934,-1.3827,.0292;-3.2239,-.2696,-1.1942;-2.5369,.1948,.8961;-1.5203,-1.7115,-.3416;-2.4975,-.5227,-.2503;-3.4232,1.3527,.9251;-1.8288,-.1114,2.1281;.5319,-.434,-.6008;1.871,-.319,-.1205;-1.5957,-2.4258,-1.6789;2.7157,.6728,-.6782;-2.8849,2.5564,.166;-.752,.9016,2.4878;.0808,.3969,-1.5942;2.3785,-1.1574,.8977;2.2216,1.5184,-1.6979;.9399,1.3739,-2.1371;4.038,.7919,-.1947;3.6648,-1.0161,1.3419;4.5043,-.0305,.792;-1.8191,-2.4332,.4263;-4.3981,1.0702,.5259;-3.5757,1.6137,1.974;-2.5688,-.1561,2.9335;-1.3897,-1.1032,2.0742;-1.3385,-1.7906,-2.5226;-2.6036,-2.8001,-1.8456;-.9156,-3.2771,-1.6688;-3.5686,3.3993,.2726;-1.9088,2.864,.54;-2.7891,2.3392,-.8956;-.0014,.9845,1.704;-1.1716,1.8928,2.6613;-.2476,.5968,3.4049;-.9247,.3332,-1.9816;1.7465,-1.9218,1.3258;2.8703,2.2743,-2.1218;.5569,2.0171,-2.9181;4.6812,1.5508,-.6233;4.0404,-1.6672,2.1201;5.5198,.0726,1.1512; 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 1211 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 914 ENuc 1615.0099400033 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 4.286e-06 Time for diagonalization 0.336 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.183 sec Total time needed 0.523 sec 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 1 1 1 1 1 250.18739999999985 AuxInfo=1/0/N:12,13,10,6,7,20,19,17,18,16,15,14,4,11,9,8,5,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:41nOO1NCC3CCC3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s3;s3;s1;s8;s4;s9;s6;s7;s8;s9;s11;s14s16;s11;s15;s18s19;s4;s6;s6;s7;s7;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:-.1934,-1.3827,.0292;-3.2239,-.2696,-1.1942;-2.5369,.1948,.8961;-1.5203,-1.7115,-.3416;-2.4975,-.5227,-.2503;-3.4232,1.3527,.9251;-1.8288,-.1114,2.1281;.5319,-.434,-.6008;1.871,-.319,-.1205;-1.5957,-2.4258,-1.6789;2.7157,.6728,-.6782;-2.8849,2.5564,.166;-.752,.9016,2.4878;.0808,.3969,-1.5942;2.3785,-1.1574,.8977;2.2216,1.5184,-1.6979;.9399,1.3739,-2.1371;4.038,.7919,-.1947;3.6648,-1.0161,1.3419;4.5043,-.0305,.792;-1.8191,-2.4332,.4263;-4.3981,1.0702,.5259;-3.5757,1.6137,1.974;-2.5688,-.1561,2.9335;-1.3897,-1.1032,2.0742;-1.3385,-1.7906,-2.5226;-2.6036,-2.8001,-1.8456;-.9156,-3.2771,-1.6688;-3.5686,3.3993,.2726;-1.9088,2.864,.54;-2.7891,2.3392,-.8956;-.0014,.9845,1.704;-1.1716,1.8928,2.6613;-.2476,.5968,3.4049;-.9247,.3332,-1.9816;1.7465,-1.9218,1.3258;2.8703,2.2743,-2.1218;.5569,2.0171,-2.9181;4.6812,1.5508,-.6233;4.0404,-1.6672,2.1201;5.5198,.0726,1.1512; 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 4 250.18739999999985 AuxInfo=1/0/N:12,13,10,6,7,20,19,17,18,16,15,14,4,11,9,8,5,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:41nOO1NCC3CCC3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s3;s3;s1;s8;s4;s9;s6;s7;s8;s9;s11;s14s16;s11;s15;s18s19;s4;s6;s6;s7;s7;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:-.1934,-1.3827,.0292;-3.2239,-.2696,-1.1942;-2.5369,.1948,.8961;-1.5203,-1.7115,-.3416;-2.4975,-.5227,-.2503;-3.4232,1.3527,.9251;-1.8288,-.1114,2.1281;.5319,-.434,-.6008;1.871,-.319,-.1205;-1.5957,-2.4258,-1.6789;2.7157,.6728,-.6782;-2.8849,2.5564,.166;-.752,.9016,2.4878;.0808,.3969,-1.5942;2.3785,-1.1574,.8977;2.2216,1.5184,-1.6979;.9399,1.3739,-2.1371;4.038,.7919,-.1947;3.6648,-1.0161,1.3419;4.5043,-.0305,.792;-1.8191,-2.4332,.4263;-4.3981,1.0702,.5259;-3.5757,1.6137,1.974;-2.5688,-.1561,2.9335;-1.3897,-1.1032,2.0742;-1.3385,-1.7906,-2.5226;-2.6036,-2.8001,-1.8456;-.9156,-3.2771,-1.6688;-3.5686,3.3993,.2726;-1.9088,2.864,.54;-2.7891,2.3392,-.8956;-.0014,.9845,1.704;-1.1716,1.8928,2.6613;-.2476,.5968,3.4049;-.9247,.3332,-1.9816;1.7465,-1.9218,1.3258;2.8703,2.2743,-2.1218;.5569,2.0171,-2.9181;4.6812,1.5508,-.6233;4.0404,-1.6672,2.1201;5.5198,.0726,1.1512; -865.74418379 1615.00994000 -2480.75412379 -4382.87349593 1902.11937214 -1727.59304765 861.84886386 2.00451973 72.999994105462 72.999994105462 145.999988210925 -85.394865798060 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.3737 -522.2801 -393.3074 -282.3724 -281.6956 -281.5194 -280.7950 -280.5303 -280.0072 -279.9630 -279.7484 -279.7403 -279.7278 -279.7245 -279.6999 -279.5424 -279.5117 -279.4624 -279.3960 -279.2549 -32.7023 -31.5432 -28.8186 -27.1542 -25.6873 -24.9111 -24.2449 -23.8479 -23.5024 -23.3938 -22.6704 -21.3796 -20.5697 -20.3826 -19.9207 -19.8423 -18.9987 -17.9042 -17.5891 -17.1819 -16.5772 -16.3407 -16.0911 -15.8421 -15.4979 -15.1616 -14.9128 -14.6471 -14.3831 -14.3494 -14.2917 -14.1742 -13.8969 -13.6777 -13.4002 -13.3400 -13.1529 -12.9609 -12.9401 -12.6345 -12.5785 -12.3356 -12.1239 -12.1101 -11.8117 -11.5976 -11.5028 -11.3839 -9.8949 -9.4182 -9.1741 -8.9827 -7.7854 0.8053 1.4377 2.3693 2.8670 3.0048 3.4918 3.5919 3.7805 3.8387 4.1979 4.2742 4.4524 4.7209 4.8531 4.9197 4.9885 5.0373 5.1920 5.3803 5.4540 5.4946 5.6946 5.9547 5.9976 6.1456 6.3142 6.3524 6.3652 6.7726 6.8432 7.0206 7.1310 7.2882 7.2928 7.5164 7.6984 7.7405 7.8555 7.9651 8.1926 8.2975 8.3877 8.6754 8.7284 8.7966 8.9301 9.1386 9.3500 9.4103 9.4813 9.5189 9.6688 10.0602 10.0725 10.1710 10.4017 10.4783 10.6602 10.6916 10.8854 10.9875 11.2686 11.4641 11.5299 11.8405 11.8702 12.0221 12.0661 12.1554 12.3180 12.5850 12.6482 12.8259 12.8617 12.9601 13.1061 13.2505 13.3187 13.4607 13.4985 13.6785 13.6969 13.8376 13.9542 13.9730 14.0495 14.1205 14.2993 14.3081 14.4823 14.5363 14.7613 14.7705 14.9898 15.0398 15.2439 15.3050 15.4033 15.4888 15.5980 15.6859 15.8979 15.9629 16.0637 16.2223 16.3047 16.4695 16.6412 16.9040 16.9718 17.1103 17.2271 17.3569 17.6517 17.7939 17.8150 18.1961 18.2721 18.3930 18.5843 18.6921 19.1273 19.3105 19.4895 19.6449 19.7953 20.0370 20.3103 20.4698 20.6907 20.7373 21.0127 21.1019 21.1831 21.3238 21.6199 21.7170 21.7603 22.0806 22.1963 22.3485 22.5092 22.7068 22.9181 23.0482 23.1754 23.2433 23.2865 23.4948 23.8536 24.0581 24.2538 24.5728 24.6045 24.8824 25.0359 25.1628 25.3323 25.4982 25.7184 25.8624 26.1350 26.1588 26.3482 26.4287 26.8184 26.8970 27.0312 27.3787 27.4451 27.5466 27.6774 27.8502 28.0283 28.0877 28.2817 28.6505 28.7150 28.8803 28.9764 29.1475 29.4084 29.4944 29.7043 29.9102 30.0773 30.2020 30.2754 30.3887 30.7294 30.8078 30.8575 31.0409 31.1684 31.2148 31.6097 32.0357 32.2504 32.3726 32.4660 32.6778 32.8237 33.0189 33.0685 33.3872 33.4733 33.5743 33.7871 34.0005 34.0412 34.2317 34.2829 34.5015 34.5967 34.7091 34.8633 35.1023 35.3216 35.5124 35.8031 35.9398 35.9922 36.2598 36.3579 36.4621 36.5477 36.6199 36.9859 37.0572 37.3158 37.5269 37.8202 37.8934 38.0667 38.1486 38.2292 38.4940 38.6036 38.8754 39.0407 39.2418 39.3439 39.5070 39.6769 39.8155 40.0095 40.2167 40.3590 40.6227 40.7224 40.8904 41.0243 41.2831 41.4613 41.5209 41.7162 41.8844 42.0950 42.2883 42.4156 42.4409 42.7753 42.8467 43.1260 43.2060 43.4699 43.6859 43.8164 43.9157 43.9987 44.1759 44.5207 44.6556 44.7259 44.9581 45.0300 45.1418 45.5020 45.5116 45.6862 45.7608 46.1454 46.2557 46.4923 46.5968 46.6624 46.9235 47.1796 47.3909 47.6065 47.7353 47.9069 48.0270 48.2910 48.4958 48.6298 48.7051 49.2113 49.2970 49.4745 49.5565 49.8228 50.0009 50.1003 50.5490 50.5937 50.9324 51.1784 51.3599 51.4688 51.9419 52.1862 52.3401 52.9276 53.1226 53.3177 54.1178 54.2855 54.4763 54.7350 55.2912 55.4398 56.3740 56.8335 57.0481 57.3334 57.4923 57.7849 58.0055 58.1110 58.3461 58.7067 58.8813 59.0525 59.3056 59.6955 59.8389 59.9529 60.0977 60.2110 60.7873 61.0070 61.3796 61.5831 62.0264 62.4058 62.8220 63.0324 63.5568 63.6515 63.8846 64.5471 64.7550 64.8652 65.3169 65.4300 65.8473 66.0835 66.4723 66.7867 66.8015 67.4585 67.4955 67.9434 67.9890 68.6581 68.8913 69.0527 69.1319 69.3850 69.5651 70.7687 70.9465 71.4428 71.6321 72.0353 72.3423 72.6130 72.8756 72.9994 73.4125 73.7779 74.0334 74.2429 74.3217 74.5289 74.6579 75.0718 75.3550 75.5760 75.8169 75.9070 76.0129 76.0754 76.2730 76.6081 76.7487 76.8311 76.9851 77.1033 77.2481 77.5276 77.7345 78.0548 78.1447 78.3959 78.7582 78.9812 79.0910 79.3263 79.5326 79.7205 79.7919 80.0890 80.2571 80.3127 80.4989 80.6662 80.9371 80.9889 81.1883 81.4503 81.6197 81.6449 81.8189 82.0153 82.3538 82.5186 82.7992 82.9204 83.0050 83.2650 83.4434 83.5834 83.6235 83.7351 83.8868 84.0130 84.0201 84.4352 84.5374 84.7417 85.0629 85.1869 85.2482 85.3580 85.5824 85.7316 85.9298 85.9583 86.1146 86.4594 86.5727 86.6319 86.8639 86.9662 87.0727 87.2051 87.3609 87.7110 87.8196 87.8458 88.1127 88.3054 88.4196 88.6360 88.8741 88.9266 89.0114 89.1554 89.2634 89.3483 89.5108 89.7840 89.8625 89.9380 90.0205 90.1474 90.3382 90.5501 90.7940 90.8729 90.9446 91.2605 91.3777 91.4415 91.6692 91.8002 91.9496 92.1263 92.3390 92.4356 92.6712 92.8056 93.0722 93.2449 93.4883 93.7282 93.8552 94.0706 94.1050 94.1723 94.6178 94.7627 94.8629 95.0785 95.2400 95.4659 95.5831 95.7391 95.8976 96.0850 96.3247 96.4706 96.5080 96.6643 96.8066 96.9503 97.1230 97.4180 97.5785 97.8104 97.9434 98.0833 98.2372 98.4192 98.4629 98.6494 98.7856 98.9713 99.0878 99.2276 99.3502 99.4634 99.8113 100.1685 100.3015 100.3780 100.6269 100.7162 100.9495 101.1359 101.3883 101.5222 102.0094 102.0542 102.3069 102.4176 102.5405 102.7577 102.9107 103.1164 103.5042 103.6452 103.7046 103.9705 104.0360 104.2185 104.4847 104.5490 104.7439 105.0724 105.1357 105.2761 105.5150 105.5697 105.9025 106.3319 106.5584 106.7116 106.8767 107.0705 107.1932 107.3313 107.4893 107.7505 108.0304 108.2302 108.5640 108.6629 108.9491 109.1682 109.2559 109.2820 109.5831 109.9477 110.0710 110.1828 110.2797 110.5255 110.6557 110.9547 110.9774 111.1777 111.5573 111.6608 112.0648 112.1600 112.2488 112.4016 112.7184 112.7228 112.8391 113.1300 113.1754 113.3908 113.5257 113.6371 113.7596 114.1077 114.2352 114.5269 114.5757 114.7869 115.0369 115.3095 115.5032 115.5420 115.7309 115.8077 115.9528 116.1289 116.2889 116.3156 116.5108 116.7323 116.9156 117.2817 117.3339 117.4686 117.5447 117.7675 117.9364 118.2782 118.4655 118.5052 118.6182 119.0268 119.1726 119.3696 119.5156 119.6963 120.0026 120.1226 120.4934 120.5752 120.7475 120.8724 120.9248 121.1666 121.2775 121.3957 121.5587 121.9993 122.0764 122.3960 122.5070 122.9509 123.0940 123.2028 123.8395 124.1864 124.2371 124.3707 124.4811 124.5991 125.4655 125.5967 126.2442 126.4118 126.7390 126.7856 127.4532 127.5859 128.2532 128.3216 128.6838 128.8832 129.1835 129.4375 129.5212 129.6569 130.0763 130.2328 130.3728 130.5890 130.8346 131.0970 131.3325 131.3862 131.5643 131.9025 132.1445 132.2970 132.8110 133.1520 133.3509 133.8511 134.0336 134.2928 134.6377 135.0211 135.1164 135.4416 135.4854 135.9159 136.1369 136.5116 136.8902 137.1473 137.2626 137.4139 137.7961 138.0458 138.3874 138.4450 138.8872 139.3532 139.6043 139.8065 140.4319 140.6760 141.0137 141.1783 141.4393 141.9507 142.8961 143.2267 143.3393 143.6329 143.8472 144.5353 144.6537 145.0096 145.4211 145.6766 145.9246 146.3665 146.6351 146.8557 147.1976 147.3937 147.5454 147.6765 147.9550 148.1522 148.1932 148.3851 148.5767 148.7551 149.0078 149.1925 149.3333 149.6612 149.7848 150.1347 150.2024 150.2743 150.5127 150.7702 151.0810 151.3604 151.5376 152.1437 152.3841 152.6772 153.0757 153.4010 153.7029 153.7939 154.4048 154.5182 154.6319 154.7720 155.7048 155.7859 156.1638 156.4000 156.8097 156.9890 157.4496 157.7619 157.9816 158.5510 158.7148 158.7725 159.1499 159.3605 159.7946 160.2386 161.4555 162.1464 162.8394 162.9464 163.3335 165.0288 166.0569 166.5743 167.0921 168.7459 168.8151 170.5529 171.3170 172.6393 173.4948 177.5200 177.9484 179.5487 181.8218 183.8389 184.7984 186.0887 188.6196 191.0319 191.9420 193.3503 195.0790 197.2057 199.1226 205.2562 210.8228 618.6594 631.8837 632.6760 633.8101 634.5409 635.9208 636.2931 639.1202 640.0062 640.5577 642.1549 643.2754 647.1209 647.7390 650.0249 650.5891 663.7610 904.8722 1203.0407 1217.2963 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 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 H H H H H -0.309504 -0.407594 -0.097277 0.159609 0.179135 -0.055035 -0.062386 0.365782 -0.094184 -0.273554 -0.047542 -0.243987 -0.260684 -0.187079 -0.219828 -0.122716 -0.162641 -0.057065 -0.091108 -0.130921 0.086468 0.096789 0.077861 0.087738 0.086881 0.102145 0.101907 0.096175 0.090050 0.076961 0.098428 0.104942 0.084902 0.091426 0.132225 0.123706 0.105091 0.122456 0.107998 0.121478 0.122954 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 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 H H H H H 8.3095 8.4076 7.0973 5.8404 5.8209 6.0550 6.0624 5.6342 6.0942 6.2736 6.0475 6.2440 6.2607 6.1871 6.2198 6.1227 6.1626 6.0571 6.0911 6.1309 0.9135 0.9032 0.9221 0.9123 0.9131 0.8979 0.8981 0.9038 0.9100 0.9230 0.9016 0.8951 0.9151 0.9086 0.8678 0.8763 0.8949 0.8775 0.8920 0.8785 0.8770 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 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3095 -0.4076 -0.0973 0.1596 0.1791 -0.0550 -0.0624 0.3658 -0.0942 -0.2736 -0.0475 -0.2440 -0.2607 -0.1871 -0.2198 -0.1227 -0.1626 -0.0571 -0.0911 -0.1309 0.0865 0.0968 0.0779 0.0877 0.0869 0.1021 0.1019 0.0962 0.0900 0.0770 0.0984 0.1049 0.0849 0.0914 0.1322 0.1237 0.1051 0.1225 0.1080 0.1215 0.1230 2.0418 2.0979 3.1491 3.8135 4.1754 3.8880 3.9006 3.6424 3.7954 3.9915 3.9819 3.8967 3.8990 3.8731 3.9933 3.9789 4.0499 3.9100 3.9479 3.9840 0.9844 1.0147 0.9973 0.9957 1.0127 1.0081 1.0121 1.0062 1.0097 1.0053 1.0128 1.0017 1.0027 1.0132 1.0331 1.0287 1.0140 1.0027 1.0133 1.0026 1.0010 2.0418 2.0979 3.1491 3.8135 4.1754 3.8880 3.9006 3.6424 3.7954 3.9915 3.9819 3.8967 3.8990 3.8731 3.9933 3.9789 4.0499 3.9100 3.9479 3.9840 0.9844 1.0147 0.9973 0.9957 1.0127 1.0081 1.0121 1.0062 1.0097 1.0053 1.0128 1.0017 1.0027 1.0132 1.0331 1.0287 1.0140 1.0027 1.0133 1.0026 1.0010 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8961 1.0678 1.9356 1.3132 0.8842 0.9261 0.8972 0.9838 0.9851 0.9374 0.9820 1.0027 0.9268 0.9957 0.9910 1.1431 1.4211 1.3459 1.2584 0.9767 0.9802 1.0033 1.2477 1.2846 0.9929 0.9902 0.9909 0.9852 0.9948 0.9914 1.3148 0.9706 1.5997 0.9577 1.6271 0.9625 0.9723 1.5791 0.9560 1.2975 0.9785 0.9762 0 3 0 7 1 4 2 4 2 5 2 6 3 4 3 9 3 20 5 11 5 21 5 22 6 12 6 23 6 24 7 8 7 13 8 10 8 14 9 25 9 26 9 27 10 15 10 17 11 28 11 29 11 30 12 31 12 32 12 33 13 16 13 34 14 18 14 35 15 16 15 36 16 37 17 19 17 38 18 19 18 39 19 40 -0.022085113 -865.766268901384 -9.36101 9.51799 0.15698 5.16462 -5.15460 0.01002 6.56870 -5.50811 1.06059 1.07219 2.72529