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 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 1 1 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 4 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-3.2134,-1.591,.2595;2.2401,-1.581,.9881;-2.3408,2.5368,.4828;-1.1017,1.4835,-1.0794;-3.3085,1.0129,-.7854;-3.823,-1.3875,-1.0019;-3.3824,-.1012,-1.6943;-1.863,-1.5981,.3596;.8868,-1.5715,.7537;-1.0091,-2.0495,-.6428;-1.3289,-1.1463,1.5627;.3635,-2.0363,-.4428;.0415,-1.132,1.7598;3.0599,-.7942,.2341;-2.1594,1.6551,-.5039;2.6101,.2749,-.5329;4.4167,-1.0979,.2879;-1.228,3.3471,.8802;3.53,1.0261,-1.2537;5.3206,-.3344,-.4325;4.8841,.729,-1.2129;-.2935,2.6319,1.8279;-3.6651,-2.234,-1.6787;-4.8911,-1.3494,-.7842;-2.413,-.2187,-2.173;-4.099,.1001,-2.495;-1.3947,-2.4226,-1.5829;-1.9915,-.7943,2.3436;1.0204,-2.3916,-1.2275;.4513,-.7694,2.6941;-4.1252,1.2356,-.2359;1.5597,.5309,-.5827;4.7568,-1.9302,.8918;-1.6821,4.2052,1.375;-.6933,3.718,.004;3.1742,1.8549,-1.8525;6.374,-.5794,-.3872;5.5917,1.3183,-1.781;.4508,3.3414,2.1933;-.8281,2.2397,2.6942;.2411,1.8136,1.3473; 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 1287 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 948 ENuc 1827.3404750734 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 5.923e-06 Time for diagonalization 0.418 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.203 sec Total time needed 0.633 sec 8 8 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 1 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-3.2134,-1.591,.2595;2.24,-1.581,.9881;-2.3408,2.5368,.4828;-1.1016,1.4835,-1.0794;-3.3085,1.0129,-.7854;-3.823,-1.3875,-1.0019;-3.3824,-.1012,-1.6943;-1.863,-1.5981,.3596;.8868,-1.5715,.7537;-1.0091,-2.0495,-.6428;-1.3289,-1.1463,1.5627;.3635,-2.0363,-.4428;.0415,-1.132,1.7598;3.0599,-.7942,.2341;-2.1594,1.6551,-.5039;2.6101,.2749,-.5329;4.4167,-1.0979,.2879;-1.228,3.3471,.8802;3.53,1.0261,-1.2537;5.3206,-.3344,-.4325;4.8841,.729,-1.2129;-.2935,2.6319,1.8279;-3.6651,-2.234,-1.6787;-4.8911,-1.3494,-.7842;-2.413,-.2187,-2.173;-4.099,.1001,-2.495;-1.3947,-2.4226,-1.5829;-1.9915,-.7943,2.3436;1.0204,-2.3916,-1.2275;.4513,-.7694,2.6941;-4.1252,1.2356,-.2359;1.5597,.5309,-.5827;4.7568,-1.9302,.8918;-1.6821,4.2052,1.375;-.6933,3.718,.004;3.1742,1.8549,-1.8525;6.374,-.5794,-.3872;5.5917,1.3183,-1.781;.4508,3.3414,2.1933;-.8281,2.2397,2.6942;.2411,1.8136,1.3473; 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" 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-3.2134,-1.591,.2595;2.2401,-1.581,.9881;-2.3408,2.5368,.4828;-1.1017,1.4835,-1.0794;-3.3085,1.0129,-.7854;-3.823,-1.3875,-1.0019;-3.3824,-.1012,-1.6943;-1.863,-1.5981,.3596;.8868,-1.5715,.7537;-1.0091,-2.0495,-.6428;-1.3289,-1.1463,1.5627;.3635,-2.0363,-.4428;.0415,-1.132,1.7598;3.0599,-.7942,.2341;-2.1594,1.6551,-.5039;2.6101,.2749,-.5329;4.4167,-1.0979,.2879;-1.228,3.3471,.8802;3.53,1.0261,-1.2537;5.3206,-.3344,-.4325;4.8841,.729,-1.2129;-.2935,2.6319,1.8279;-3.6651,-2.234,-1.6787;-4.8911,-1.3494,-.7842;-2.413,-.2187,-2.173;-4.099,.1001,-2.495;-1.3947,-2.4226,-1.5829;-1.9915,-.7943,2.3436;1.0204,-2.3916,-1.2275;.4513,-.7694,2.6941;-4.1252,1.2356,-.2359;1.5597,.5309,-.5827;4.7568,-1.9302,.8918;-1.6821,4.2052,1.375;-.6933,3.718,.004;3.1742,1.8549,-1.8525;6.374,-.5794,-.3872;5.5917,1.3183,-1.781;.4508,3.3414,2.1933;-.8281,2.2397,2.6942;.2411,1.8136,1.3473; 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 2457 GEPOL Volume 2065.1127 GEPOL Surface-area 1202.1961 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1015.02345847 1827.34047507 -2842.36393354 -5013.94159795 2171.57766440 -0.03181894 -2025.66865100 1010.64519253 2.00433215 79.999792161627 79.999792161627 159.999584323254 -97.188372873240 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.4718 -524.4337 -524.1258 -522.5997 -393.0617 -283.7213 -281.5068 -281.3611 -281.2550 -281.0435 -280.9831 -280.5268 -279.8378 -279.7999 -279.7726 -279.7462 -279.7453 -279.7023 -279.6321 -279.6111 -279.5121 -279.1671 -33.5374 -32.8046 -32.3670 -30.8574 -28.5736 -26.8371 -26.4351 -24.5053 -24.0398 -23.8201 -23.5782 -23.3985 -22.7210 -21.3122 -20.4615 -20.1273 -19.7183 -19.4739 -18.8819 -18.6612 -17.8561 -17.7738 -17.2444 -16.6139 -16.3864 -16.2816 -16.0792 -15.7536 -15.4220 -15.2544 -15.0011 -14.7782 -14.6565 -14.5767 -14.3087 -14.2873 -14.0041 -13.8348 -13.7560 -13.3784 -13.2783 -13.0902 -12.8999 -12.6719 -12.4654 -12.3382 -11.9483 -11.7729 -11.7234 -11.4373 -10.9832 -10.8768 -10.5013 -9.6967 -9.5135 -9.3489 -8.8024 -8.1618 1.3490 1.8048 1.8926 2.2280 3.1921 3.6610 3.7623 3.7792 3.9276 4.2377 4.4709 4.6212 4.6910 4.8055 4.9017 5.1387 5.2605 5.3221 5.4509 5.5217 5.6273 5.6644 5.8132 5.9503 6.0957 6.1508 6.2299 6.4888 6.7503 6.8050 6.9024 7.0606 7.3274 7.4183 7.5996 7.6560 7.8324 7.9004 8.0809 8.1252 8.2522 8.4004 8.5576 8.5863 8.6501 8.6798 8.8808 9.1580 9.2947 9.3763 9.6031 9.6844 9.9059 9.9913 10.1998 10.2678 10.4018 10.5321 10.5544 10.7255 10.9153 11.1151 11.3300 11.4583 11.5178 11.6229 11.8168 11.8457 12.1013 12.1393 12.2404 12.2624 12.3661 12.5231 12.6347 12.7151 12.8071 12.9800 13.1382 13.2618 13.3011 13.4113 13.5959 13.6303 13.7922 13.8541 13.9372 14.0756 14.1377 14.1760 14.2705 14.3204 14.4427 14.5350 14.7287 14.9186 15.0369 15.1923 15.2374 15.4207 15.4505 15.6480 15.6979 15.8242 15.9436 16.0243 16.0691 16.2216 16.3570 16.5374 16.6390 16.6654 16.8616 17.0795 17.3415 17.4894 17.6979 17.8779 18.1859 18.2651 18.5184 18.6771 18.7128 18.8423 19.0186 19.2391 19.5092 19.5858 19.7395 19.8372 20.0660 20.2283 20.3552 20.5056 20.6962 20.8410 21.0092 21.1742 21.2764 21.5737 21.6102 21.7791 22.0089 22.0894 22.1710 22.2756 22.4101 22.4677 22.7054 22.9321 23.0972 23.3035 23.4140 23.6154 23.7666 23.9299 24.0593 24.0746 24.3945 24.7200 24.9891 25.0984 25.2334 25.2991 25.3424 25.5632 25.6340 25.7504 26.1439 26.3132 26.4496 26.5440 26.7298 26.9887 27.0938 27.3702 27.4649 27.5080 27.6340 27.8005 28.0142 28.1613 28.5091 28.6681 29.0143 29.1445 29.2818 29.3984 29.4914 29.5777 29.9072 29.9537 30.0631 30.1335 30.3673 30.7357 30.8279 30.9852 31.1128 31.3340 31.4125 31.4881 31.7219 31.8161 31.9882 32.1748 32.4504 32.5266 32.6755 32.7589 33.0180 33.1293 33.2791 33.4456 33.6339 33.8060 33.9115 34.1619 34.4880 34.6474 34.7328 35.0104 35.1731 35.2142 35.4544 35.6053 35.6729 35.8877 35.9196 36.2215 36.3506 36.5375 36.7663 36.9115 37.1129 37.1909 37.4587 37.6406 37.8049 37.8234 37.8760 38.1284 38.4389 38.4823 38.6758 38.7440 38.8957 39.1424 39.2271 39.3327 39.6806 39.7853 39.9135 40.1012 40.2847 40.4439 40.4963 40.6079 40.7272 41.0106 41.1739 41.4961 41.6455 41.8291 42.0901 42.2392 42.2886 42.4664 42.6531 42.7296 43.0398 43.2738 43.3030 43.5439 43.8165 43.8833 44.0021 44.2392 44.3996 44.6282 44.7205 44.7499 44.7736 45.3099 45.3258 45.6198 45.7147 45.8299 45.9108 45.9928 46.2556 46.5640 46.6085 46.8112 47.0159 47.1678 47.3397 47.5485 47.9199 48.1614 48.3404 48.5442 48.6621 48.9115 49.0522 49.3097 49.7419 49.8011 50.2165 50.3706 50.5737 50.7907 51.1064 51.1910 51.6984 52.0078 52.2302 52.5001 52.6526 52.9684 53.0436 53.3797 53.4946 53.7764 54.0871 54.4380 55.2044 55.2660 55.5897 55.6731 55.9907 56.2343 56.2686 56.7000 56.7476 57.0178 57.0826 57.2844 57.5457 57.8511 58.0850 58.2919 58.5995 58.8043 58.9161 59.1063 59.4444 59.7054 60.0192 60.2043 60.4134 60.6174 61.0157 61.0806 61.5684 62.0642 62.3862 62.6312 62.7999 63.3149 63.8516 63.9676 64.3101 64.7127 64.9468 65.0797 65.3701 65.6320 65.9853 66.0130 66.2723 66.6969 66.9086 67.2085 67.3780 67.5408 67.5540 67.9813 68.0736 68.3358 68.6177 68.8834 69.3948 69.6179 70.3001 70.8937 71.1623 71.3944 71.7456 72.1845 72.5028 72.9448 73.0590 73.5388 73.7314 73.9677 74.1256 74.4611 74.6374 74.8277 75.0718 75.2628 75.5640 75.6582 75.8904 76.1088 76.3591 76.6673 76.8987 77.1714 77.2944 77.4036 77.6755 77.9651 77.9956 78.1660 78.3358 78.4031 78.5485 78.7042 78.7973 79.0130 79.1141 79.4231 79.5755 79.7556 80.0033 80.1296 80.3293 80.5118 80.8266 80.8630 81.0725 81.1426 81.3393 81.5306 81.6398 81.9438 82.0599 82.1476 82.3314 82.5354 82.6715 82.9558 83.2213 83.3588 83.5230 83.6691 83.8048 83.8485 84.1472 84.4773 84.4963 84.5974 84.8743 85.1135 85.3176 85.3541 85.5224 85.7903 85.9220 85.9556 86.0774 86.1854 86.2546 86.3441 86.4666 86.7410 86.8849 86.9273 87.0113 87.1794 87.3446 87.4425 87.6465 87.6987 87.8458 88.0773 88.1148 88.2467 88.5851 88.7150 88.8936 88.9463 89.0798 89.1695 89.3067 89.4483 89.7596 89.8918 89.9170 90.0815 90.2115 90.2402 90.6159 90.8964 90.9277 91.1617 91.3832 91.4623 91.7764 91.8460 92.0373 92.2635 92.4041 92.4895 92.7272 92.7725 93.0822 93.1515 93.1874 93.2629 93.4090 93.5679 93.7142 93.8494 93.9968 94.1367 94.3805 94.4348 94.6137 94.7180 94.9021 94.9477 95.2985 95.5441 95.7648 95.8500 96.0419 96.2111 96.5850 96.7675 96.9562 97.1126 97.2869 97.4176 97.5584 97.6598 97.9652 98.0532 98.1186 98.5055 98.5664 98.6688 99.0070 99.0096 99.2740 99.4692 99.5488 99.8490 99.8973 100.0131 100.4454 100.5919 100.7734 100.9514 101.1813 101.2726 101.3598 101.7605 101.8779 101.9344 102.4798 102.6352 102.7665 102.9714 103.0648 103.4099 103.5758 103.6860 103.9788 104.2886 104.3882 104.7928 105.0364 105.5300 105.5805 105.6562 105.7049 105.8693 105.9538 106.0150 106.2944 106.3442 106.5457 106.6766 106.7355 106.8713 107.1895 107.3647 107.4207 107.5158 107.7258 107.7901 107.9400 108.1387 108.2462 108.5914 108.8113 108.9212 109.0838 109.4035 109.5133 109.8864 109.9454 110.0408 110.3091 110.5329 110.8164 111.0241 111.1754 111.3958 111.6484 111.8045 112.0696 112.4250 112.5570 112.7796 113.1813 113.2447 113.5845 113.6270 113.7531 113.9996 114.1294 114.4222 114.6193 114.8262 114.9277 115.1929 115.3124 115.6743 115.9591 116.2998 116.4081 116.5992 116.6466 116.9019 117.1306 117.3863 117.4585 117.7658 117.9839 118.1109 118.1848 118.3167 118.4526 118.5804 118.7369 118.9553 119.0607 119.2601 119.3479 119.4570 119.6397 119.8733 119.9234 120.2208 120.3339 120.3553 120.6155 120.7667 121.0956 121.2002 121.4552 121.8968 121.9920 122.1404 122.6974 122.8644 122.9619 123.2089 123.2549 123.8933 124.1271 124.7292 125.3467 125.5352 125.8335 126.0105 126.4337 126.6099 126.9817 127.1595 127.5393 127.7280 127.9390 128.1215 128.6211 128.8914 129.1313 129.3778 129.6035 129.7200 129.9720 130.2385 130.4089 130.7331 131.0529 131.2683 131.3000 131.3886 131.6637 131.9308 131.9632 132.2096 132.4836 132.7989 133.0895 133.1604 133.7711 133.8613 134.0378 134.1162 134.4345 135.0640 135.1247 135.5784 135.6589 135.8422 136.3882 136.4731 137.4941 137.6403 137.9848 138.1364 138.5370 138.6023 138.6487 138.7911 139.0369 139.4111 139.5845 140.5649 141.0411 141.3996 141.4399 141.7841 142.7641 142.9991 143.3099 143.7161 144.2446 144.3221 144.6764 144.8274 145.0318 145.7718 146.6253 146.8897 147.0783 147.2940 147.5806 147.6806 147.7283 147.9488 147.9753 148.3093 148.4927 148.6906 148.8626 149.3143 149.3514 149.5985 149.7495 150.1001 150.2749 150.6142 150.9004 151.2214 151.3917 151.6502 151.7502 152.7233 152.9677 153.2817 153.3424 153.7186 154.0008 154.3451 154.5931 154.9022 155.4715 155.7307 155.7358 156.2891 156.7629 156.8102 157.0806 157.3645 157.4707 157.6660 157.9471 158.0268 158.8619 159.5155 160.3605 160.7521 160.9834 162.7203 163.8227 164.0385 164.3104 165.0828 167.0223 167.1949 167.4966 168.7659 169.5593 170.3489 170.7232 171.1200 173.4088 174.0918 174.7594 175.1031 177.3995 177.6702 178.9577 179.1823 179.6127 181.0717 181.4585 182.9007 183.1560 185.8255 186.2180 186.5790 188.2980 188.5077 189.1045 190.1262 190.6131 192.6615 193.4908 194.3006 195.0053 196.7185 196.9630 199.4881 201.0130 202.9449 206.2886 206.4736 207.2055 207.9758 618.7314 622.1157 631.3925 632.1201 633.5143 634.2061 635.1652 635.5690 636.9008 637.5704 638.0320 638.5427 642.0558 646.5658 647.4342 656.8115 658.1855 901.8695 1199.6793 1209.2466 1213.1818 1215.9922 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 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 -0.347568 -0.333921 -0.330050 -0.531375 -0.213285 0.019757 -0.072520 0.224744 0.281051 -0.164738 -0.139557 -0.197341 -0.278330 0.315821 0.499592 -0.188312 -0.237851 0.045608 -0.191389 -0.131731 -0.182103 -0.243707 0.098343 0.115875 0.114428 0.114454 0.148509 0.138768 0.155657 0.147240 0.167842 0.134370 0.142195 0.105082 0.088470 0.156838 0.155750 0.156056 0.103444 0.088514 0.065369 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 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 8.3476 8.3339 8.3300 8.5314 7.2133 5.9802 6.0725 5.7753 5.7189 6.1647 6.1396 6.1973 6.2783 5.6842 5.5004 6.1883 6.2379 5.9544 6.1914 6.1317 6.1821 6.2437 0.9017 0.8841 0.8856 0.8855 0.8515 0.8612 0.8443 0.8528 0.8322 0.8656 0.8578 0.8949 0.9115 0.8432 0.8443 0.8439 0.8966 0.9115 0.9346 8.0000 8.0000 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 -0.3476 -0.3339 -0.3300 -0.5314 -0.2133 0.0198 -0.0725 0.2247 0.2811 -0.1647 -0.1396 -0.1973 -0.2783 0.3158 0.4996 -0.1883 -0.2379 0.0456 -0.1914 -0.1317 -0.1821 -0.2437 0.0983 0.1159 0.1144 0.1145 0.1485 0.1388 0.1557 0.1472 0.1678 0.1344 0.1422 0.1051 0.0885 0.1568 0.1557 0.1561 0.1034 0.0885 0.0654 2.0404 2.0704 2.0645 1.9601 3.1729 3.8710 3.8442 3.7725 3.6547 3.8028 3.8760 3.9861 4.0015 3.6547 4.3181 3.8455 3.9788 3.8637 3.9497 3.9033 3.8963 3.9065 0.9983 0.9927 1.0212 1.0068 0.9998 1.0104 0.9968 1.0017 1.0203 1.0165 1.0107 0.9962 1.0107 0.9920 0.9895 0.9906 1.0115 1.0061 1.0002 2.0404 2.0704 2.0645 1.9601 3.1729 3.8710 3.8442 3.7725 3.6547 3.8028 3.8760 3.9861 4.0015 3.6547 4.3181 3.8455 3.9788 3.8637 3.9497 3.9033 3.8963 3.9065 0.9983 0.9927 1.0212 1.0068 0.9998 1.0104 0.9968 1.0017 1.0203 1.0165 1.0107 0.9962 1.0107 0.9920 0.9895 0.9906 1.0115 1.0061 1.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9293 1.0272 0.8858 0.9927 1.1660 0.8802 1.7968 0.8897 1.2798 0.9634 0.9305 1.0063 0.9762 1.0075 0.9804 1.3004 1.3562 1.3889 1.3715 1.4077 0.9828 1.4072 0.9991 0.9727 1.0061 1.3065 1.3568 1.4217 0.9797 1.4542 0.9879 0.9555 0.9831 1.0011 1.4292 0.9781 1.3951 0.9811 0.9845 0.9873 0.9913 0.9828 0 5 0 7 1 8 1 13 2 14 2 17 3 14 4 6 4 14 4 30 5 6 5 22 5 23 6 24 6 25 7 9 7 10 8 11 8 12 9 11 9 26 10 12 10 27 11 28 12 29 13 15 13 16 15 18 15 31 16 19 16 32 17 21 17 33 17 34 18 20 18 35 19 20 19 36 20 37 21 38 21 39 21 40 -0.021755146 -1015.045213615508 -2.18708 0.51267 -1.67441 7.66130 -7.19252 0.46878 -1.00955 0.58344 -0.42611 1.79024 4.55043