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 O N N 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 1 1 1 2 2 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 4 268.1827999999999 AuxInfo=1/0/N:10,11,20,9,21,18,17,15,7,16,14,13,12,19,8,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:41nO1OO1N2NCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s7;s7;s4s5;s12;s13;s13;s15;s14;s16s17;s2s3s14;s16;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:-3.5178,1.4936,1.1925;1.7485,-2.372,-.4454;1.2907,-1.8087,1.6696;-.8863,-.517,-.0625;-1.2563,1.5295,.7562;-2.2985,-.4508,.2746;-3.1849,-.7103,-.9622;-2.5,.9696,.7982;-2.5898,-1.4219,1.421;-2.9515,.3218,-2.0616;-2.9967,-2.1179,-1.5157;-.3638,.6001,.2495;1.0598,.9046,.0795;1.9947,-.1302,.1301;1.4819,2.1984,-.2098;2.8189,2.4857,-.4603;3.3298,.1461,-.1284;3.7359,1.4394,-.4147;1.6131,-1.5125,.5475;3.2584,3.8749,-.8072;1.4344,-3.7383,-.1716;-4.2197,-.6122,-.6172;-3.6509,-1.4143,1.6716;-2.308,-2.437,1.1469;-2.026,-1.1549,2.3159;-3.6143,.1263,-2.9058;-3.1552,1.3433,-1.7339;-1.9278,.2852,-2.4382;-3.6446,-2.267,-2.3807;-3.2511,-2.8915,-.7911;-1.969,-2.2861,-1.8412;-1.0244,2.4503,1.1026;.7563,3.0014,-.2711;4.0651,-.6479,-.0874;4.7842,1.6355,-.6056;3.4529,3.9642,-1.878;2.5009,4.6138,-.5491;4.1808,4.1415,-.2909;2.0881,-4.154,.595;1.5897,-4.2722,-1.1048;.3945,-3.8501,.1373; 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 1249 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 931 ENuc 1747.6634722855 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 5.030e-06 Time for diagonalization 0.365 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.193 sec Total time needed 0.562 sec 8 8 8 7 7 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 1 268.1827999999999 AuxInfo=1/0/N:10,11,20,9,21,18,17,15,7,16,14,13,12,19,8,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:41nO1OO1N2NCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s7;s7;s4s5;s12;s13;s13;s15;s14;s16s17;s2s3s14;s16;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:-3.5178,1.4936,1.1925;1.7485,-2.372,-.4454;1.2907,-1.8087,1.6696;-.8863,-.517,-.0625;-1.2563,1.5295,.7562;-2.2985,-.4508,.2746;-3.1849,-.7103,-.9622;-2.5,.9696,.7982;-2.5898,-1.4219,1.421;-2.9515,.3218,-2.0616;-2.9967,-2.1179,-1.5157;-.3638,.6001,.2495;1.0598,.9046,.0795;1.9947,-.1302,.1301;1.4819,2.1984,-.2098;2.8189,2.4857,-.4603;3.3298,.1461,-.1284;3.7359,1.4394,-.4147;1.6131,-1.5125,.5475;3.2584,3.8749,-.8072;1.4344,-3.7383,-.1716;-4.2197,-.6122,-.6172;-3.6509,-1.4143,1.6716;-2.308,-2.437,1.1469;-2.026,-1.1549,2.3159;-3.6143,.1263,-2.9058;-3.1552,1.3433,-1.7339;-1.9278,.2852,-2.4382;-3.6446,-2.267,-2.3807;-3.2511,-2.8915,-.7911;-1.969,-2.2861,-1.8412;-1.0244,2.4503,1.1026;.7563,3.0014,-.2711;4.0651,-.6479,-.0874;4.7842,1.6355,-.6056;3.4529,3.9642,-1.878;2.5009,4.6138,-.5491;4.1808,4.1415,-.2909;2.0881,-4.154,.595;1.5897,-4.2722,-1.1048;.3945,-3.8501,.1373; 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 cpcm smd true smdsolvent "1-OCTANOL" 268.1827999999999 AuxInfo=1/0/N:10,11,20,9,21,18,17,15,7,16,14,13,12,19,8,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:41nO1OO1N2NCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s7;s7;s4s5;s12;s13;s13;s15;s14;s16s17;s2s3s14;s16;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:-3.5178,1.4936,1.1925;1.7485,-2.372,-.4454;1.2907,-1.8087,1.6696;-.8863,-.517,-.0625;-1.2563,1.5295,.7562;-2.2985,-.4508,.2746;-3.1849,-.7103,-.9622;-2.5,.9696,.7982;-2.5898,-1.4219,1.421;-2.9515,.3218,-2.0616;-2.9967,-2.1179,-1.5157;-.3638,.6001,.2495;1.0598,.9046,.0795;1.9947,-.1302,.1301;1.4819,2.1984,-.2098;2.8189,2.4857,-.4603;3.3298,.1461,-.1284;3.7359,1.4394,-.4147;1.6131,-1.5125,.5475;3.2584,3.8749,-.8072;1.4344,-3.7383,-.1716;-4.2197,-.6122,-.6172;-3.6509,-1.4143,1.6716;-2.308,-2.437,1.1469;-2.026,-1.1549,2.3159;-3.6143,.1263,-2.9058;-3.1552,1.3433,-1.7339;-1.9278,.2852,-2.4382;-3.6446,-2.267,-2.3807;-3.2511,-2.8915,-.7911;-1.969,-2.2861,-1.8412;-1.0244,2.4503,1.1026;.7563,3.0014,-.2711;4.0651,-.6479,-.0874;4.7842,1.6355,-.6056;3.4529,3.9642,-1.878;2.5009,4.6138,-.5491;4.1808,4.1415,-.2909;2.0881,-4.154,.595;1.5897,-4.2722,-1.1048;.3945,-3.8501,.1373; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2384 GEPOL Volume 2005.9609 GEPOL Surface-area 1161.6010 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -957.08254575 1747.66347229 -2704.74601803 -4774.08316450 2069.33714647 -0.03654688 -1909.98647160 952.90392585 2.00438514 76.999945639494 76.999945639494 153.999891278988 -92.379851818587 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.8444 -523.1644 -523.0351 -393.7349 -392.1135 -283.5259 -282.8036 -282.1253 -280.8786 -280.8280 -280.5994 -280.4715 -280.2933 -280.1076 -280.0679 -279.9295 -279.8017 -279.4053 -279.3495 -279.0631 -279.0233 -33.7650 -32.2801 -31.2119 -30.6366 -27.4256 -27.3006 -25.4585 -24.8809 -24.3463 -23.3422 -23.2716 -22.0009 -21.8271 -21.3627 -20.2600 -19.9820 -19.5550 -19.2744 -18.4220 -18.1337 -17.6828 -16.8757 -16.4996 -16.1956 -16.1225 -15.9086 -15.5636 -15.3042 -15.0393 -14.8578 -14.6447 -14.4304 -14.3411 -14.0341 -13.8052 -13.6472 -13.2624 -13.1688 -13.0617 -12.9621 -12.9164 -12.7192 -12.5984 -12.3348 -12.2145 -12.1100 -11.7948 -11.6442 -11.4131 -11.1859 -10.9297 -10.6624 -9.9407 -9.5889 -9.3888 -9.0420 0.4372 1.3280 2.1263 2.6225 3.1668 3.5276 3.6314 3.8212 4.1412 4.1712 4.2941 4.5428 4.7462 4.8347 5.0428 5.1310 5.2482 5.3306 5.4758 5.6563 5.7126 5.8856 5.9838 6.1024 6.1970 6.2760 6.3720 6.4216 6.6242 6.7595 6.8562 7.1180 7.1658 7.3275 7.3730 7.6235 7.9051 7.9359 8.1560 8.1944 8.3825 8.4611 8.6513 8.6940 8.9368 8.9814 9.0426 9.3242 9.4310 9.6062 9.6299 9.7164 9.8645 10.1426 10.2766 10.3342 10.4928 10.5894 10.8175 10.9010 11.0498 11.1973 11.2285 11.4546 11.5353 11.7166 11.8467 11.9109 12.1250 12.1773 12.3540 12.4444 12.6218 12.8297 12.8740 13.0389 13.1320 13.2504 13.3919 13.4953 13.6487 13.7550 13.7822 13.9454 14.0599 14.1205 14.2844 14.4044 14.4186 14.5718 14.6700 14.7219 14.7507 14.9127 15.0062 15.1568 15.2536 15.3490 15.4561 15.5675 15.6507 15.7406 15.8291 15.9120 15.9909 16.3842 16.4641 16.6145 16.7802 16.8757 17.0004 17.0696 17.2723 17.3575 17.5426 17.9101 18.0725 18.2416 18.2703 18.3791 18.7553 18.8499 19.0511 19.1368 19.4965 19.5635 19.8215 20.0197 20.0664 20.1442 20.3824 20.6379 20.7850 20.8878 20.9558 21.3574 21.4594 21.6288 21.8124 21.9621 22.0999 22.4131 22.4498 22.6017 22.6638 22.7570 22.9397 23.1594 23.4828 23.8675 24.0187 24.0539 24.3513 24.6214 24.7251 24.7668 25.0220 25.2084 25.2900 25.3972 25.5454 25.7587 26.0761 26.2094 26.3918 26.4729 26.5552 26.9090 26.9806 27.1442 27.2581 27.3873 27.5580 27.8240 27.9265 28.0329 28.2417 28.3331 28.5543 28.8314 28.8879 29.0309 29.2407 29.2749 29.4678 29.5812 29.7939 29.9624 30.2973 30.3623 30.4050 30.6311 30.6800 30.8858 30.9594 31.0268 31.2153 31.4606 31.5895 31.7070 31.8846 32.3331 32.4048 32.5109 32.5937 32.6580 32.8408 33.0824 33.3576 33.8808 34.0249 34.1656 34.2319 34.4131 34.5628 34.6597 34.9850 35.0741 35.3785 35.5257 35.5480 35.7157 35.7835 36.0669 36.4854 36.5328 36.8155 36.9400 37.1111 37.2185 37.4534 37.5627 37.8065 38.0054 38.1021 38.2592 38.6062 38.7941 38.8797 39.0739 39.2123 39.3743 39.6409 39.7322 39.8326 40.0496 40.3654 40.4389 40.5129 40.5791 40.9372 41.0252 41.1840 41.3158 41.5289 41.7523 41.9022 42.0406 42.1322 42.3003 42.3659 42.6005 42.6354 42.8735 43.0211 43.2499 43.3347 43.5103 43.6694 43.7322 44.0062 44.1302 44.4837 44.5646 44.7157 44.9220 45.0334 45.1686 45.4086 45.4763 45.4958 45.7395 45.9464 46.0772 46.1983 46.5065 46.6589 46.7970 47.0239 47.1417 47.1880 47.3902 47.7495 47.8303 48.0533 48.1734 48.4387 48.5550 48.7047 49.1068 49.3134 49.9074 50.1455 50.2138 50.5182 50.6506 50.8127 51.0730 51.2100 51.4415 51.7087 51.7959 52.0625 52.4041 53.0923 53.2445 53.5467 54.1014 54.2713 54.8152 54.8970 55.2261 55.5812 55.8521 56.3298 56.5355 56.5820 56.9456 57.0373 57.3868 57.5665 57.9234 58.0568 58.4800 58.8141 58.9086 58.9332 59.2583 59.5426 60.1215 60.2585 60.4629 60.7812 60.8989 61.1466 61.6743 61.8338 62.1983 62.4911 62.7196 63.1368 63.2639 63.7532 64.0309 64.1798 64.2545 64.6366 65.1134 65.3739 65.4835 65.8885 66.1275 66.2647 66.7482 67.4570 67.7988 68.0265 68.4033 68.6784 69.2066 69.5562 69.6640 70.0658 70.2470 70.3738 70.8837 71.0181 71.7625 71.9908 72.0911 72.1770 72.7256 72.7868 72.7925 72.9203 73.1658 73.5940 73.6822 74.5194 74.8009 75.0568 75.2488 75.7866 75.9882 76.1371 76.3000 76.5142 76.6246 77.1190 77.3765 77.5340 77.7006 77.9907 78.1572 78.2622 78.4174 78.5510 78.6475 78.9670 78.9758 79.0912 79.1968 79.4767 79.5908 79.7167 79.9056 79.9557 80.3001 80.3900 80.5414 80.7768 80.9914 81.0551 81.3419 81.4800 81.6172 81.6969 81.9277 81.9947 82.0816 82.2955 82.6630 82.7226 82.8189 82.9096 83.0702 83.3573 83.4228 83.5489 83.6000 83.7956 84.0513 84.1829 84.3576 84.6568 85.0325 85.0950 85.2023 85.2799 85.3541 85.3573 85.6376 85.9578 86.0418 86.1937 86.3785 86.6257 86.7148 86.9004 87.0273 87.0877 87.3407 87.5728 87.7078 87.9105 87.9795 88.0590 88.1452 88.4619 88.6411 88.7903 88.8806 88.9402 89.1096 89.5338 89.6027 89.8636 89.9472 90.1313 90.2982 90.5113 90.7789 90.9670 91.1649 91.3028 91.3442 91.4437 91.8786 91.9256 92.2514 92.4669 92.7146 92.7630 92.7747 93.0323 93.1752 93.4160 93.5371 93.6468 93.7518 93.9346 94.0586 94.1954 94.3744 94.5834 94.7066 94.8871 95.1158 95.2762 95.5107 95.6476 95.9770 96.1065 96.2055 96.2496 96.5309 96.7834 96.7924 96.9021 97.2922 97.3877 97.4870 97.5319 97.8149 97.9635 98.1838 98.3049 98.3874 98.5235 98.6182 98.7245 99.0671 99.3080 99.4121 99.5286 99.6194 99.7283 99.9407 100.1338 100.3105 100.5400 100.7201 100.9110 101.1440 101.3625 101.4204 101.6122 101.9162 102.2182 102.3675 102.5617 102.7102 102.8667 103.0160 103.2658 103.3787 103.6974 103.8514 103.9273 103.9986 104.2757 104.8105 104.9108 104.9462 105.2170 105.4697 105.7588 106.0493 106.1129 106.4947 106.9363 107.0931 107.2137 107.4164 107.5460 107.6236 107.7157 108.0469 108.2131 108.5688 108.7831 108.8382 108.9949 109.1163 109.4055 109.5052 109.6497 109.9637 110.1184 110.4211 110.5984 110.9733 111.1014 111.2118 111.2982 111.3685 111.4860 111.9180 112.0010 112.0673 112.2805 112.3247 112.4606 112.8048 112.8933 113.1544 113.3997 113.6222 113.7127 113.8960 113.9604 114.2361 114.2704 114.6728 114.7150 114.9254 115.0792 115.2902 115.5337 115.6290 115.8313 115.8637 116.0908 116.5576 116.6062 116.7154 116.9641 117.3081 117.5715 117.7428 117.8334 117.9368 117.9837 118.2043 118.6546 118.7398 118.8347 119.0318 119.0803 119.2377 119.4786 119.5755 119.8637 119.9464 120.0881 120.6450 120.7976 121.1291 121.2202 121.4448 121.8939 122.0693 122.2880 122.5249 122.6482 122.9001 123.2092 123.3174 123.7146 123.9836 124.1757 124.5181 125.0320 125.3533 125.5552 125.8178 126.0671 126.2960 126.7129 127.1440 127.2531 127.4077 128.0546 128.1936 128.3652 128.7647 128.9419 129.2544 129.4070 129.6943 129.9206 130.0504 130.2966 130.5103 130.6929 131.0769 131.5120 131.7364 131.9335 131.9834 132.3338 132.5599 132.7728 132.9775 133.2496 133.3489 133.7940 134.1365 134.3539 134.6998 134.7391 135.1489 135.3506 135.7711 136.2407 136.3916 136.8226 136.8658 137.2237 137.7621 138.0927 138.3421 138.4881 138.8577 139.1987 139.4272 139.8173 140.1465 140.5743 140.9781 141.1528 141.5541 141.9375 141.9975 142.3047 142.6169 142.9161 143.2653 143.4900 143.6620 143.8060 144.0209 144.1940 144.3241 144.5659 144.6117 144.9710 145.2766 145.3840 145.6126 145.8471 146.2163 146.3448 146.5820 146.8518 147.0743 147.3799 147.7461 148.3453 148.4983 148.7657 148.8049 148.9295 149.3184 149.4270 149.4682 149.8787 149.9986 150.0853 150.2016 150.5348 150.6683 151.1049 151.6569 151.7918 152.2423 152.3879 152.5110 153.1069 153.5771 153.8819 154.1350 154.3543 154.7892 155.0336 155.2977 155.5070 155.6940 155.8059 156.2738 156.5975 156.7159 156.8470 157.2425 157.5760 157.8290 158.0717 158.4050 158.8035 159.1086 159.3207 159.4344 160.1638 160.2931 160.6933 161.3623 161.9442 162.3232 162.4892 162.9875 163.8068 164.4794 165.0727 167.0857 168.6132 170.0395 170.8946 171.1267 172.4724 173.4046 173.5667 174.9416 177.1858 177.5430 178.7083 179.3260 180.9125 181.7328 181.8067 184.9806 186.1448 188.5880 189.0081 189.5284 190.6377 192.5958 192.7622 194.6732 195.7467 198.4117 198.9272 203.2230 206.3687 618.9901 626.8633 631.5739 635.3890 635.4526 635.6430 636.3285 640.4133 642.2949 645.7315 646.3125 646.7319 647.5239 649.4845 649.7640 659.3869 893.0720 901.7030 1199.6868 1201.7327 1208.6703 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 O N N 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 -0.454079 -0.272118 -0.443372 -0.436348 -0.108987 0.389743 0.068298 0.175602 -0.351990 -0.308123 -0.315710 0.374803 -0.061380 -0.101412 -0.158929 -0.030163 -0.105434 -0.146492 0.430201 -0.221597 -0.131797 0.047801 0.112530 0.104359 0.117965 0.100074 0.095141 0.085448 0.096599 0.095480 0.084712 0.180782 0.125704 0.150418 0.144139 0.108008 0.094141 0.102223 0.121445 0.129324 0.112989 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 O N N 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 8.4541 8.2721 8.4434 7.4363 7.1090 5.6103 5.9317 5.8244 6.3520 6.3081 6.3157 5.6252 6.0614 6.1014 6.1589 6.0302 6.1054 6.1465 5.5698 6.2216 6.1318 0.9522 0.8875 0.8956 0.8820 0.8999 0.9049 0.9146 0.9034 0.9045 0.9153 0.8192 0.8743 0.8496 0.8559 0.8920 0.9059 0.8978 0.8786 0.8707 0.8870 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.4541 -0.2721 -0.4434 -0.4363 -0.1090 0.3897 0.0683 0.1756 -0.3520 -0.3081 -0.3157 0.3748 -0.0614 -0.1014 -0.1589 -0.0302 -0.1054 -0.1465 0.4302 -0.2216 -0.1318 0.0478 0.1125 0.1044 0.1180 0.1001 0.0951 0.0854 0.0966 0.0955 0.0847 0.1808 0.1257 0.1504 0.1441 0.1080 0.0941 0.1022 0.1214 0.1293 0.1130 2.0771 2.1169 2.0550 3.0047 3.2614 3.5867 3.7868 4.2931 3.9824 3.9413 3.9525 3.8796 3.7124 3.7974 3.9513 3.8415 3.9353 3.9343 4.2146 3.9122 3.8689 1.0307 1.0090 1.0010 1.0002 1.0044 1.0075 1.0090 1.0053 0.9993 1.0123 1.0107 1.0199 1.0025 0.9966 0.9932 1.0045 0.9981 0.9947 0.9952 0.9920 2.0771 2.1169 2.0550 3.0047 3.2614 3.5867 3.7868 4.2931 3.9824 3.9413 3.9525 3.8796 3.7124 3.7974 3.9513 3.8415 3.9353 3.9343 4.2146 3.9122 3.8689 1.0307 1.0090 1.0010 1.0002 1.0044 1.0075 1.0090 1.0053 0.9993 1.0123 1.0107 1.0199 1.0025 0.9966 0.9932 1.0045 0.9981 0.9947 0.9952 0.9920 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 2.0570 1.2477 0.8701 1.9240 0.8857 1.8269 1.1961 1.1258 0.9435 0.9278 0.8732 0.9145 0.9192 0.9307 1.0026 0.9856 0.9936 0.9793 0.9942 0.9914 0.9884 0.9997 0.9947 0.9892 0.8933 1.3893 1.3923 1.4272 0.8957 1.4422 0.9526 1.3911 0.9550 1.4331 0.9768 0.9861 0.9736 0.9980 0.9885 0.9825 0.9801 0.9784 0 7 1 18 1 20 2 18 3 5 3 11 4 7 4 11 4 31 5 6 5 7 5 8 6 9 6 10 6 21 8 22 8 23 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 12 12 13 12 14 13 16 13 18 14 15 14 32 15 17 15 19 16 17 16 33 17 34 19 35 19 36 19 37 20 38 20 39 20 40 -0.020870412 -957.103416159473 -6.65986 8.62140 1.96154 -4.25568 4.94606 0.69039 -9.76772 8.53103 -1.23668 2.41944 6.14972