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:10,11,20,9,21,18,15,16,7,17,13,14,12,19,8,6,5,4,3,1,2/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;s14;s16;s15s17;s2s3s14;s17;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:-3.0516,1.1343,1.8639;2.5065,2.4059,.2614;.555,1.9657,-.7282;-1.424,-1.1404,-.3136;-.9606,.4138,1.2245;-2.6979,-.6373,.1765;-3.5399,-.0337,-.9683;-2.3215,.435,1.1955;-3.4359,-1.7527,.9183;-2.8146,1.1067,-1.6761;-3.9721,-1.0906,-1.9783;-.5037,-.5163,.3037;.9307,-.8111,.1375;1.9268,.1598,-.0127;1.3042,-2.1511,.1657;3.2601,-.2284,-.1143;3.6328,-1.567,-.0934;2.6312,-2.5232,.0481;1.5727,1.5922,-.1977;5.0651,-1.9744,-.2489;2.3169,3.808,.0661;-4.4393,.3764,-.4964;-2.8771,-2.0761,1.7982;-4.4186,-1.4136,1.2479;-3.569,-2.6219,.2763;-1.9058,.7611,-2.171;-3.4592,1.5369,-2.4443;-2.545,1.9205,-1.0004;-4.5462,-.6267,-2.782;-4.6084,-1.8574,-1.5363;-3.1126,-1.5865,-2.4321;-.3873,.9757,1.838;.5439,-2.9096,.2958;4.0282,.5228,-.2456;2.8907,-3.5748,.0718;5.2333,-2.435,-1.2245;5.7383,-1.1224,-.1663;5.3542,-2.7082,.5042;3.2055,4.2865,.4685;1.4397,4.168,.6037;2.2225,4.0558,-.9913; 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 1730.2429227440 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 5.159e-06 Time for diagonalization 0.367 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.192 sec Total time needed 0.564 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:10,11,20,9,21,18,15,16,7,17,13,14,12,19,8,6,5,4,3,1,2/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;s14;s16;s15s17;s2s3s14;s17;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:-3.0516,1.1343,1.8639;2.5065,2.4059,.2614;.555,1.9657,-.7282;-1.424,-1.1404,-.3136;-.9606,.4138,1.2245;-2.6979,-.6373,.1765;-3.5399,-.0337,-.9683;-2.3215,.435,1.1955;-3.4359,-1.7527,.9183;-2.8146,1.1067,-1.6761;-3.9721,-1.0906,-1.9783;-.5037,-.5163,.3037;.9307,-.8111,.1375;1.9268,.1598,-.0127;1.3042,-2.1511,.1657;3.2601,-.2284,-.1143;3.6328,-1.567,-.0934;2.6312,-2.5232,.0481;1.5727,1.5922,-.1977;5.0651,-1.9744,-.2489;2.3169,3.808,.0661;-4.4393,.3764,-.4964;-2.8771,-2.0761,1.7982;-4.4186,-1.4136,1.2479;-3.569,-2.6219,.2763;-1.9058,.7611,-2.171;-3.4592,1.5369,-2.4443;-2.545,1.9205,-1.0004;-4.5462,-.6267,-2.782;-4.6084,-1.8574,-1.5363;-3.1126,-1.5865,-2.4321;-.3873,.9757,1.838;.5439,-2.9096,.2958;4.0282,.5228,-.2456;2.8907,-3.5748,.0718;5.2333,-2.435,-1.2245;5.7383,-1.1224,-.1663;5.3542,-2.7082,.5042;3.2055,4.2865,.4685;1.4397,4.168,.6037;2.2225,4.0558,-.9913; 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:10,11,20,9,21,18,15,16,7,17,13,14,12,19,8,6,5,4,3,1,2/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;s14;s16;s15s17;s2s3s14;s17;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:-3.0516,1.1343,1.8639;2.5065,2.4059,.2614;.555,1.9657,-.7282;-1.424,-1.1404,-.3136;-.9606,.4138,1.2245;-2.6979,-.6373,.1765;-3.5399,-.0337,-.9683;-2.3215,.435,1.1955;-3.4359,-1.7527,.9183;-2.8146,1.1067,-1.6761;-3.9721,-1.0906,-1.9783;-.5037,-.5163,.3037;.9307,-.8111,.1375;1.9268,.1598,-.0127;1.3042,-2.1511,.1657;3.2601,-.2284,-.1143;3.6328,-1.567,-.0934;2.6312,-2.5232,.0481;1.5727,1.5922,-.1977;5.0651,-1.9744,-.2489;2.3169,3.808,.0661;-4.4393,.3764,-.4964;-2.8771,-2.0761,1.7982;-4.4186,-1.4136,1.2479;-3.569,-2.6219,.2763;-1.9058,.7611,-2.171;-3.4592,1.5369,-2.4443;-2.545,1.9205,-1.0004;-4.5462,-.6267,-2.782;-4.6084,-1.8574,-1.5363;-3.1126,-1.5865,-2.4321;-.3873,.9757,1.838;.5439,-2.9096,.2958;4.0282,.5228,-.2456;2.8907,-3.5748,.0718;5.2333,-2.435,-1.2245;5.7383,-1.1224,-.1663;5.3542,-2.7082,.5042;3.2055,4.2865,.4685;1.4397,4.168,.6037;2.2225,4.0558,-.9913; 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 2374 GEPOL Volume 2002.6376 GEPOL Surface-area 1158.4731 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -957.08303515 1730.24292274 -2687.32595789 -4739.26688436 2051.94092647 -0.03530664 -1909.97570521 952.89267006 2.00439752 77.000065870501 77.000065870501 154.000131741002 -92.377412255707 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 -524.9194 -523.2751 -522.9663 -393.6501 -392.0736 -283.5883 -282.7288 -282.1096 -280.9524 -280.7705 -280.5922 -280.5777 -280.3044 -280.0718 -280.0546 -279.9426 -279.7554 -279.4057 -279.3391 -278.9896 -278.9881 -33.8671 -32.2094 -31.3091 -30.5513 -27.3546 -27.2849 -25.4272 -24.8439 -24.4096 -23.4635 -22.9842 -22.4058 -21.6229 -21.0548 -20.4906 -19.9923 -19.5137 -19.1856 -18.4771 -18.0867 -17.5915 -16.8556 -16.4533 -16.3714 -16.2540 -16.0086 -15.5379 -15.1486 -14.9506 -14.8343 -14.7125 -14.3737 -14.2298 -14.1137 -13.8055 -13.7383 -13.2606 -13.0970 -13.0011 -12.9145 -12.8613 -12.7028 -12.5977 -12.4308 -12.1683 -12.0907 -11.7408 -11.6071 -11.3886 -11.2191 -10.9039 -10.6548 -9.7248 -9.6758 -9.4768 -9.0754 0.2896 1.1554 2.0672 3.0687 3.2510 3.4920 3.6486 3.7625 4.2104 4.3383 4.4172 4.5307 4.5961 4.8784 4.9060 5.1347 5.3413 5.5285 5.5437 5.6314 5.6864 5.8791 5.9286 6.0134 6.2609 6.2780 6.3981 6.4512 6.5602 6.7529 6.9102 7.0151 7.1356 7.2842 7.3158 7.4535 7.5483 7.8776 7.9807 8.1858 8.4407 8.5101 8.6493 8.7393 8.8701 8.9540 9.1979 9.2355 9.4419 9.5198 9.6563 9.7742 9.8302 9.9205 9.9478 10.2601 10.4444 10.5185 10.7467 10.7988 10.9888 11.1109 11.1664 11.3568 11.5221 11.5969 11.8532 11.9897 12.1918 12.2102 12.4013 12.4943 12.6858 12.7198 12.9232 12.9577 13.1908 13.3585 13.4293 13.5082 13.5531 13.7841 13.8360 13.9652 14.0671 14.1359 14.2240 14.3338 14.3925 14.5511 14.6558 14.6981 14.7551 14.8606 14.8895 15.0419 15.1324 15.1938 15.3544 15.3976 15.5362 15.5971 15.7849 15.8400 15.9680 16.1409 16.2383 16.4593 16.6124 16.7538 16.8198 17.1389 17.2038 17.3838 17.5490 17.7975 17.8794 18.0621 18.2086 18.3874 18.5261 18.7597 18.8972 19.0241 19.2700 19.5939 19.7016 19.9963 20.0619 20.3577 20.5323 20.7471 20.9774 21.0381 21.1507 21.3812 21.4713 21.5746 21.8922 21.9751 22.1248 22.3333 22.6015 22.7034 22.7932 23.0794 23.1234 23.2423 23.5604 23.6575 23.6914 23.7913 24.0881 24.3751 24.7169 24.7852 24.9016 25.0278 25.1348 25.4514 25.5902 25.7685 25.8659 26.1463 26.2667 26.4621 26.6033 26.7351 26.8471 26.9109 27.1487 27.3400 27.4550 27.7546 27.8437 28.0205 28.1167 28.1468 28.4689 28.6715 28.8801 28.9333 29.0880 29.2134 29.4460 29.5508 29.7810 29.8546 30.0338 30.1588 30.3724 30.5980 30.6398 30.7893 30.8728 31.1280 31.3338 31.5296 31.6677 31.6883 32.0990 32.1944 32.2846 32.4342 32.5499 32.7605 33.0547 33.1772 33.5470 33.6245 33.7135 33.8928 34.2498 34.3945 34.5048 34.7028 34.8015 34.8942 35.0913 35.1999 35.6792 35.8397 36.0425 36.3411 36.4624 36.7663 36.8342 36.8705 37.0966 37.2034 37.3582 37.4317 37.5567 37.9517 38.0970 38.2446 38.4882 38.7360 38.8320 39.0407 39.2326 39.3256 39.3944 39.5920 39.6817 39.9636 40.1719 40.5180 40.6229 40.8194 40.9624 41.0920 41.2374 41.3717 41.4634 41.6530 41.8376 41.9286 42.0657 42.3046 42.4273 42.5604 42.8121 42.9189 43.0115 43.0903 43.2164 43.3904 43.5274 43.7960 43.8784 43.9619 44.3621 44.4428 44.5785 44.7713 44.9314 45.0524 45.1327 45.3982 45.5699 45.6877 45.8783 45.9752 46.0332 46.3767 46.5744 46.7208 46.9044 47.0382 47.3211 47.3876 47.5229 47.7863 48.0410 48.1108 48.4457 48.7078 48.8393 49.1632 49.3624 49.7902 49.9072 50.0642 50.5414 50.5953 50.9177 51.0535 51.4012 51.5582 51.8868 51.9951 52.4227 52.9927 53.4891 53.6062 54.0163 54.1366 54.3166 54.5835 55.3032 55.5552 55.8838 55.9556 56.1743 56.4549 56.9178 56.9550 57.1186 57.6583 57.7229 57.7972 58.1834 58.6133 58.7372 58.8285 59.1329 59.4190 59.7414 60.0853 60.3524 60.5108 60.7514 60.8650 61.1379 61.4703 61.5000 61.9008 62.2693 62.3464 62.9175 63.2952 63.7021 64.1654 64.4329 64.6855 64.8394 64.9501 65.2233 65.4334 65.8842 65.9677 67.0587 67.0752 67.7418 67.8911 68.2398 68.5327 68.7845 69.4267 69.6453 69.8909 70.0352 70.2368 70.5727 70.9427 71.1570 71.5119 71.6466 71.8978 72.1443 72.2774 72.5071 72.6946 73.1285 73.2734 73.6561 73.8887 74.5271 74.7283 75.2020 75.2758 75.4005 76.0995 76.2830 76.4839 76.7020 76.9755 77.1000 77.3645 77.5681 78.0031 78.0580 78.1931 78.3341 78.5036 78.5255 78.7238 78.8265 78.9541 79.0527 79.3155 79.5123 79.5874 79.6974 79.8252 80.0197 80.2148 80.2986 80.3529 80.6523 80.6761 81.0906 81.1896 81.3467 81.5776 81.6272 81.7165 81.9354 82.2357 82.4233 82.5481 82.5871 82.7431 82.9742 83.0454 83.1604 83.2670 83.5911 83.7239 83.8740 83.9292 84.1088 84.3482 84.4511 84.7389 84.8670 85.0772 85.1943 85.2295 85.6914 85.7287 85.8367 85.9529 86.0413 86.3737 86.5851 86.7474 86.8469 87.0509 87.1648 87.2632 87.4329 87.7035 87.7688 87.8812 88.0789 88.2643 88.4117 88.4689 88.6346 88.8937 89.1555 89.1997 89.4583 89.6120 89.7715 89.9848 90.1596 90.4971 90.6082 90.7081 90.9281 91.0641 91.1427 91.3858 91.4487 91.7393 91.7614 92.1280 92.2809 92.5658 92.7617 92.8235 93.0237 93.1054 93.2081 93.4592 93.5826 93.7751 93.9318 94.0339 94.1499 94.4582 94.5530 94.7117 94.9109 95.2158 95.2588 95.4184 95.6585 95.6914 95.9686 96.1194 96.2515 96.4538 96.6518 96.8418 97.0500 97.2272 97.4357 97.4642 97.5728 97.8620 97.9187 97.9743 98.3435 98.3710 98.4597 98.6237 98.9036 99.0051 99.1254 99.3589 99.5490 99.5982 99.8123 99.9328 100.0484 100.2937 100.4034 100.6277 100.8591 101.0773 101.3285 101.4154 101.5558 101.7132 102.1419 102.2746 102.4406 102.6496 102.8322 102.9818 103.4199 103.5031 103.5792 103.8701 104.0081 104.2191 104.3904 104.5887 104.8540 105.0271 105.3531 105.5757 105.7347 105.8431 106.1294 106.4650 106.6276 106.6837 106.8554 107.2688 107.5482 107.6590 107.7944 107.9741 108.2036 108.7788 108.8662 109.0254 109.2043 109.3326 109.5000 109.6639 109.8013 109.9965 110.0667 110.2382 110.6475 110.7619 111.0706 111.1447 111.3681 111.5720 111.6507 111.8945 112.0458 112.1448 112.2799 112.4686 112.5736 112.6773 112.9570 113.0980 113.3619 113.5935 113.7792 113.9231 114.0079 114.2126 114.2829 114.4624 114.5814 114.8372 114.9623 115.1063 115.1736 115.4705 115.6642 115.7393 116.0442 116.2898 116.3656 116.4777 116.8249 117.2903 117.4841 117.6706 117.8186 118.0344 118.1203 118.2269 118.4481 118.6224 118.7535 118.9092 119.1432 119.3127 119.4941 119.6877 119.7336 119.8046 120.0709 120.5111 120.8603 120.9344 121.2540 121.3055 122.0864 122.2707 122.2939 122.4605 122.8044 122.8424 123.2727 123.4609 123.5818 123.8359 124.1694 124.4951 124.7146 125.2200 125.7403 125.8126 125.8276 126.3472 126.8466 127.1576 127.2741 127.4580 127.9394 127.9913 128.6612 128.7415 129.1234 129.3873 129.5907 129.9475 130.0323 130.1130 130.3920 130.6814 130.8720 131.2979 131.5121 131.5459 131.6790 131.9453 132.3150 132.6170 132.8922 133.0957 133.1736 133.2670 133.8472 133.9787 134.3771 134.6397 134.7127 135.2852 135.6370 135.9618 136.4343 136.5354 136.7256 137.1259 137.2119 137.8305 138.0344 138.2003 138.6313 138.8438 138.9753 139.4341 139.9250 139.9987 140.3552 141.1546 141.3494 141.4065 141.8254 141.9667 141.9999 142.3941 142.6946 143.1994 143.3566 143.6827 143.9702 144.0268 144.1992 144.3383 144.4948 144.6050 145.1290 145.2850 145.4034 145.7766 146.0114 146.2769 146.3175 146.5171 146.7701 147.0298 147.4068 147.8589 148.2799 148.4310 148.6591 148.8012 148.9194 149.1499 149.2599 149.3864 149.7550 150.1482 150.1723 150.2357 150.3634 150.7976 151.1062 151.3383 151.6821 151.8478 152.4636 152.7393 153.4102 153.5841 153.8225 153.9516 154.3330 154.3997 154.9581 155.0492 155.2677 155.2890 155.5584 155.9389 156.2154 156.6415 156.7632 157.2716 157.5852 158.0237 158.1571 158.2060 158.4958 158.9142 159.3508 159.5730 159.9509 160.2841 160.6421 161.1003 161.7450 162.1406 162.3798 162.7619 163.3013 164.6500 164.7748 166.9692 168.3679 169.7285 170.9879 171.0981 172.7951 173.5758 173.8339 175.0227 177.5240 178.1235 178.5757 179.3450 180.8088 181.2727 182.0991 185.5466 186.0795 188.1296 189.2228 189.5555 192.0142 192.3513 193.0471 195.3263 195.6873 198.7565 199.3049 204.2892 205.8062 618.3514 626.8124 631.1108 634.8684 635.5148 636.3639 636.5086 639.3978 642.9351 645.4134 646.4988 646.7996 647.5223 649.3806 649.8510 659.5098 892.3409 901.5413 1199.5341 1201.8487 1206.3390 -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 -0.461561 -0.276701 -0.441079 -0.424960 -0.100149 0.420318 0.044479 0.172693 -0.343219 -0.303723 -0.315069 0.295440 -0.002297 -0.086068 -0.187362 -0.132753 -0.013581 -0.144697 0.440448 -0.213992 -0.125133 0.046438 0.115206 0.108695 0.104916 0.080028 0.101642 0.094712 0.094398 0.095187 0.086150 0.182399 0.140397 0.135222 0.144586 0.107516 0.093867 0.102994 0.127479 0.118189 0.118945 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 8.4616 8.2767 8.4411 7.4250 7.1001 5.5797 5.9555 5.8273 6.3432 6.3037 6.3151 5.7046 6.0023 6.0861 6.1874 6.1328 6.0136 6.1447 5.5596 6.2140 6.1251 0.9536 0.8848 0.8913 0.8951 0.9200 0.8984 0.9053 0.9056 0.9048 0.9139 0.8176 0.8596 0.8648 0.8554 0.8925 0.9061 0.8970 0.8725 0.8818 0.8811 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 -0.4616 -0.2767 -0.4411 -0.4250 -0.1001 0.4203 0.0445 0.1727 -0.3432 -0.3037 -0.3151 0.2954 -0.0023 -0.0861 -0.1874 -0.1328 -0.0136 -0.1447 0.4404 -0.2140 -0.1251 0.0464 0.1152 0.1087 0.1049 0.0800 0.1016 0.0947 0.0944 0.0952 0.0861 0.1824 0.1404 0.1352 0.1446 0.1075 0.0939 0.1030 0.1275 0.1182 0.1189 2.0724 2.1364 2.0548 3.0388 3.2353 3.5267 3.8222 4.3054 3.9848 3.9309 3.9426 3.9022 3.6234 3.8029 3.9926 3.9705 3.8211 3.9414 4.1391 3.9059 3.8648 1.0318 0.9990 1.0074 1.0024 1.0165 1.0065 1.0101 1.0050 0.9990 1.0161 1.0074 1.0264 1.0267 0.9988 0.9940 1.0057 0.9974 0.9952 0.9922 0.9936 2.0724 2.1364 2.0548 3.0388 3.2353 3.5267 3.8222 4.3054 3.9848 3.9309 3.9426 3.9022 3.6234 3.8029 3.9926 3.9705 3.8211 3.9414 4.1391 3.9059 3.8648 1.0318 0.9990 1.0074 1.0024 1.0165 1.0065 1.0101 1.0050 0.9990 1.0161 1.0074 1.0264 1.0267 0.9988 0.9940 1.0057 0.9974 0.9952 0.9922 0.9936 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 2.0549 -0.1037 1.2550 0.8753 1.8920 0.8743 1.9140 1.1989 1.0967 0.9425 0.9253 0.8741 0.9137 0.9249 0.9286 1.0062 0.9786 0.9883 0.9937 0.9875 0.9965 0.9934 0.9992 0.9956 0.9887 0.8347 1.3590 1.3973 1.4581 0.9495 1.4698 0.9820 1.4122 0.9538 1.3858 0.9522 0.9856 0.9748 0.9984 0.9859 0.9793 0.9791 0.9806 0 7 1 13 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 15 13 18 14 17 14 32 15 16 15 33 16 17 16 19 17 34 19 35 19 36 19 37 20 38 20 39 20 40 -0.020342868 -957.103378018047 -5.02055 8.06949 3.04895 -3.93590 3.50711 -0.42879 -7.79539 8.06147 0.26608 3.09043 7.85524