Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/495807/Gau-17992.inp" -scrdir="/scratch/webmo-13362/495807/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17993. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Jun-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------------------ C14H15O5N3 Biginelli product A Conformer 1 ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 C 9 B9 7 A8 6 D7 0 C 10 B10 9 A9 7 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 H 10 B14 9 A13 7 D12 0 H 10 B15 9 A14 7 D13 0 C 5 B16 6 A15 1 D14 0 H 17 B17 5 A16 6 D15 0 H 17 B18 5 A17 6 D16 0 H 17 B19 5 A18 6 D17 0 H 4 B20 5 A19 6 D18 0 O 3 B21 2 A20 1 D19 0 H 2 B22 3 A21 4 D20 0 C 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 C 25 B25 24 A24 1 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 C 28 B28 27 A27 26 D26 0 H 29 B29 28 A28 27 D27 0 N 28 B30 27 A29 26 D28 0 O 31 B31 28 A30 27 D29 0 O 31 B32 28 A31 27 D30 0 H 27 B33 26 A32 25 D31 0 H 26 B34 25 A33 24 D32 0 H 25 B35 24 A34 1 D33 0 H 1 B36 2 A35 3 D34 0 Variables: B1 1.4637 B2 1.3648 B3 1.40391 B4 1.38295 B5 1.52668 B6 1.46679 B7 1.22356 B8 1.35665 B9 1.44639 B10 1.51721 B11 1.09538 B12 1.09492 B13 1.09493 B14 1.09446 B15 1.09451 B16 1.50862 B17 1.09064 B18 1.09396 B19 1.09458 B20 1.01065 B21 1.22011 B22 1.01168 B23 1.53596 B24 1.40147 B25 1.39711 B26 1.39196 B27 1.39391 B28 1.39212 B29 1.08307 B30 1.47309 B31 1.23101 B32 1.23088 B33 1.08275 B34 1.08595 B35 1.08512 B36 1.09361 A1 125.37362 A2 113.57089 A3 125.15927 A4 109.5646 A5 113.7967 A6 122.9874 A7 114.99361 A8 115.52666 A9 107.54467 A10 109.7169 A11 111.07337 A12 111.08388 A13 108.8166 A14 108.79881 A15 127.17107 A16 111.19646 A17 110.8255 A18 110.44236 A19 119.76622 A20 125.19181 A21 113.59558 A22 112.65569 A23 120.04446 A24 120.98972 A25 120.41263 A26 118.03517 A27 122.45448 A28 118.77129 A29 118.83446 A30 117.66688 A31 117.79469 A32 122.23129 A33 119.8675 A34 119.01045 A35 107.49545 D1 15.23772 D2 9.88288 D3 -30.92267 D4 -155.33343 D5 2.63524 D6 -178.11983 D7 -179.55 D8 -179.68232 D9 -179.8641 D10 -60.24975 D11 60.53329 D12 -58.0902 D13 58.75859 D14 175.96891 D15 -51.13631 D16 67.67847 D17 -172.11513 D18 -178.58594 D19 -166.64143 D20 175.06208 D21 94.77006 D22 136.56488 D23 179.37637 D24 -0.06166 D25 -0.12663 D26 0.30946 D27 179.41794 D28 -179.65201 D29 -1.2245 D30 178.58166 D31 179.82324 D32 179.82976 D33 0.61583 D34 -147.41081 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.463700 3 6 0 1.112853 0.000000 2.253792 4 7 0 2.289349 0.338196 1.566448 5 6 0 2.343525 0.834338 0.276700 6 6 0 1.234069 0.739238 -0.511240 7 6 0 1.074282 1.296428 -1.858640 8 8 0 0.030356 1.218853 -2.492124 9 8 0 2.170582 1.924320 -2.352999 10 6 0 2.022481 2.487061 -3.677174 11 6 0 3.344340 3.131273 -4.050816 12 1 0 3.270793 3.572632 -5.050639 13 1 0 3.608939 3.925111 -3.344664 14 1 0 4.153152 2.393311 -4.061181 15 1 0 1.743951 1.687955 -4.371210 16 1 0 1.202083 3.211413 -3.662840 17 6 0 3.672264 1.447345 -0.090190 18 1 0 4.044509 1.046292 -1.033629 19 1 0 3.579055 2.529752 -0.218492 20 1 0 4.411898 1.253797 0.693127 21 1 0 3.095893 0.420275 2.169909 22 8 0 1.124600 -0.230375 3.451893 23 1 0 -0.833968 -0.319755 1.938835 24 6 0 -0.117871 -1.412535 -0.591642 25 6 0 -0.974700 -1.650306 -1.674888 26 6 0 -1.087455 -2.924505 -2.236687 27 6 0 -0.345430 -3.986876 -1.728428 28 6 0 0.505968 -3.736379 -0.653549 29 6 0 0.630183 -2.475344 -0.077031 30 1 0 1.302854 -2.349935 0.762505 31 7 0 1.305352 -4.846329 -0.106752 32 8 0 1.163947 -5.957887 -0.616495 33 8 0 2.070515 -4.598053 0.824884 34 1 0 -0.411996 -4.986488 -2.139140 35 1 0 -1.759141 -3.088852 -3.074020 36 1 0 -1.540259 -0.822515 -2.090085 37 1 0 -0.878798 0.561781 -0.328771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463700 0.000000 3 C 2.513568 1.364804 0.000000 4 N 2.794504 2.316474 1.403909 0.000000 5 C 2.502957 2.756302 2.473776 1.382947 0.000000 6 C 1.526685 2.443315 2.864711 2.364580 1.364106 7 C 2.507858 3.724614 4.312112 3.758433 2.526694 8 O 2.774384 4.139452 5.018079 4.727643 3.628359 9 O 3.735109 4.793915 5.103364 4.229889 2.851892 10 C 4.878270 6.058423 6.495326 5.673130 4.297404 11 C 6.115439 7.169335 7.384612 6.361442 5.000493 12 H 6.997910 8.117783 8.412795 7.430387 6.061239 13 H 6.294260 7.179923 7.278712 6.223046 4.926299 14 H 6.282499 7.314432 7.406095 6.274349 4.952005 15 H 4.999804 6.319551 6.865722 6.113517 4.763530 16 H 5.017427 6.167624 6.732583 6.064896 4.740606 17 C 3.948223 4.242040 3.760272 2.426338 1.508619 18 H 4.303623 4.867179 4.527303 3.215958 2.157599 19 H 4.388282 4.694577 4.312075 3.106810 2.155500 20 H 4.638671 4.650874 3.858935 2.471079 2.151167 21 H 3.803904 3.203110 2.028821 1.010651 2.078881 22 O 3.637769 2.295803 1.220105 2.287973 3.563881 23 H 2.134672 1.011681 1.997887 3.213515 3.767106 24 C 1.535965 2.496713 3.406822 3.676563 3.443969 25 C 2.545349 3.677538 4.745095 5.011429 4.581787 26 C 3.839018 4.840264 5.792969 6.042504 5.676059 27 C 4.359124 5.119002 5.820640 6.041897 5.873255 28 C 3.826703 4.324265 4.772993 4.971015 5.013325 29 C 2.555464 2.983004 3.434099 3.656482 3.743616 30 H 2.793034 2.776922 2.789666 2.974146 3.385055 31 N 5.020184 5.259008 5.394083 5.535987 5.787471 32 O 6.101742 6.417039 6.613439 6.758138 6.951512 33 O 5.109751 5.083032 4.909276 4.996435 5.466801 34 H 5.441573 6.165651 6.818217 7.027154 6.878313 35 H 4.699487 5.764241 6.795214 7.047614 6.591708 36 H 2.723487 3.959585 5.156046 5.420644 4.840518 37 H 1.093606 2.073845 3.309366 3.698513 3.290023 6 7 8 9 10 6 C 0.000000 7 C 1.466792 0.000000 8 O 2.367035 1.223561 0.000000 9 O 2.381921 1.356654 2.257787 0.000000 10 C 3.701299 2.371446 2.642207 1.446392 0.000000 11 C 4.764837 3.650405 4.131508 2.391031 1.517210 12 H 5.725601 4.493843 4.752548 3.347336 2.150152 13 H 4.880377 3.942426 4.566937 2.656207 2.166887 14 H 4.884576 3.941291 4.564947 2.658651 2.167027 15 H 4.007420 2.629593 2.586006 2.076309 1.094457 16 H 4.005652 2.634129 2.591103 2.076122 1.094506 17 C 2.573615 3.146379 4.368637 2.757328 4.082799 18 H 2.875021 3.092808 4.274390 2.454236 3.626671 19 H 2.964895 3.238065 4.413743 2.628016 3.793050 20 H 3.437130 4.201548 5.417098 3.840831 5.131255 21 H 3.279738 4.591705 5.636469 4.855414 6.293822 22 O 4.081490 5.525887 6.215221 6.279615 7.682074 23 H 3.376553 4.546898 4.769462 5.699388 6.897614 24 C 2.542505 3.219471 3.249308 4.412934 5.413729 25 C 3.455816 3.593792 3.148029 4.809427 5.487263 26 C 4.667940 4.757342 4.299089 5.842896 6.405604 27 C 5.129573 5.472279 5.274851 6.454660 7.163552 28 C 4.536687 5.206186 5.306683 6.140242 7.083314 29 C 3.299509 4.194952 4.454162 5.187476 6.286891 30 H 3.342177 4.496511 4.994807 5.359904 6.604933 31 N 5.600648 6.391868 6.640936 7.185815 8.187845 32 O 6.698319 7.360438 7.503906 8.133753 9.023413 33 O 5.565209 6.552762 7.000084 7.256053 8.394622 34 H 6.176045 6.462409 6.231093 7.380698 8.009130 35 H 5.493762 5.360608 4.700768 6.410498 6.764265 36 H 3.553691 3.373323 2.606846 4.624344 5.115200 37 H 2.128143 2.587417 2.436883 3.905474 4.830728 11 12 13 14 15 11 C 0.000000 12 H 1.095378 0.000000 13 H 1.094917 1.774524 0.000000 14 H 1.094930 1.774369 1.776506 0.000000 15 H 2.178776 2.518904 3.088178 2.529407 0.000000 16 H 2.178581 2.517147 2.530525 3.088167 1.765313 17 C 4.316214 5.411476 4.090835 4.110337 4.701428 18 H 3.733738 4.808056 3.717284 3.315469 4.104114 19 H 3.886339 4.953006 3.423576 3.887732 4.617500 20 H 5.212446 6.298409 4.907587 4.895802 5.740553 21 H 6.790335 7.880625 6.554205 6.620962 6.798603 22 O 8.515784 9.558351 8.344651 8.514819 8.078647 23 H 8.077362 8.991801 8.103929 8.260283 7.105859 24 C 6.678247 7.497839 7.068147 6.690575 5.231114 25 C 6.867506 7.529874 7.408318 6.952705 5.079882 26 C 7.720383 8.314171 8.378602 7.685825 5.817889 27 C 8.347211 9.014451 8.991596 8.147746 6.599509 28 C 8.170827 8.966622 8.693041 7.904872 6.691562 29 C 7.388625 8.263632 7.779219 7.210310 6.083874 30 H 7.574917 8.528906 7.846214 7.341017 6.546308 31 N 9.129909 9.959111 9.629577 8.726962 7.815039 32 O 9.957987 10.720598 10.540139 9.515446 8.537751 33 O 9.227002 10.135213 9.612295 8.780101 8.162104 34 H 9.146726 9.762085 9.850777 8.887983 7.360600 35 H 8.104912 8.578032 8.836584 8.123042 6.064012 36 H 6.583025 7.157403 7.115347 6.829472 4.721443 37 H 6.187957 6.969962 6.367683 6.527320 4.948575 16 17 18 19 20 16 H 0.000000 17 C 4.688023 0.000000 18 H 4.436202 1.090636 0.000000 19 H 4.240070 1.093963 1.755491 0.000000 20 H 5.754095 1.094579 1.777559 1.775595 0.000000 21 H 6.737798 2.548553 3.399180 3.223011 2.146512 22 O 7.903881 4.674580 5.502332 5.207147 4.540913 23 H 6.927727 5.248401 5.873769 5.678778 5.616668 24 C 5.705736 4.774462 4.854543 5.417391 5.410985 25 C 5.685653 5.805256 5.733701 6.350643 6.561765 26 C 6.702640 6.809953 6.599367 7.456430 7.502326 27 C 7.612628 6.953880 6.714693 7.755510 7.480692 28 C 7.603434 6.100311 5.961516 6.992677 6.478555 29 C 6.747170 4.964063 4.997462 5.810925 5.366657 30 H 7.107912 4.556373 4.719865 5.473097 4.760027 31 N 8.808157 6.724053 6.563922 7.719378 6.892168 32 O 9.662180 7.836205 7.584864 8.833525 8.017024 33 O 9.048845 6.320586 6.261738 7.360023 6.304252 34 H 8.493084 7.891361 7.581361 8.724176 8.380504 35 H 6.986336 7.679876 7.412488 8.259485 8.433962 36 H 5.125092 6.026794 5.983158 6.399057 6.890973 37 H 4.739897 4.642554 4.997052 4.874169 5.432736 21 22 23 24 25 21 H 0.000000 22 O 2.439842 0.000000 23 H 4.005601 2.476554 0.000000 24 C 4.616669 4.392199 2.847854 0.000000 25 C 5.969883 5.719017 3.853461 1.401469 0.000000 26 C 6.935852 6.671692 4.927876 2.435636 1.397109 27 C 6.816356 6.565670 5.209151 2.823349 2.420414 28 C 5.653087 5.434098 4.493239 2.406919 2.754489 29 C 4.417360 4.211608 3.294543 1.397846 2.410288 30 H 3.587456 3.428866 3.173545 2.175061 3.408463 31 N 6.010519 5.831266 5.408418 3.748549 4.227558 32 O 7.223393 7.025505 6.504606 4.722700 4.924354 33 O 5.295669 5.183874 5.289682 4.116200 4.920509 34 H 7.752823 7.499426 6.211789 3.905688 3.415007 35 H 7.961414 7.685987 5.801082 3.415554 2.154606 36 H 6.417630 6.177833 4.121141 2.148638 1.085119 37 H 4.696977 4.351383 2.433342 2.132143 2.591247 26 27 28 29 30 26 C 0.000000 27 C 1.391962 0.000000 28 C 2.388402 1.393913 0.000000 29 C 2.795736 2.442061 1.392124 0.000000 30 H 3.877997 3.406048 2.135991 1.083067 0.000000 31 N 3.735713 2.468516 1.473089 2.465422 2.643406 32 O 4.110382 2.720202 2.317198 3.564271 3.865003 33 O 4.706034 3.567875 2.318632 2.719173 2.376390 34 H 2.171988 1.082746 2.147653 3.412371 4.279213 35 H 1.085955 2.148405 3.377675 3.881650 4.963943 36 H 2.155201 3.401705 3.839438 3.390436 4.307386 37 H 3.979683 4.788925 4.527387 3.400666 3.798497 31 32 33 34 35 31 N 0.000000 32 O 1.231013 0.000000 33 O 1.230878 2.179125 0.000000 34 H 2.664494 2.397011 3.885766 0.000000 35 H 4.613515 4.776530 5.669692 2.507952 0.000000 36 H 5.312456 5.988009 5.982426 4.314401 2.480387 37 H 5.836734 6.838250 6.054194 5.854795 4.651722 36 37 36 H 0.000000 37 H 2.335815 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236916 0.519803 -1.397118 2 7 0 -0.207310 1.896784 -1.618484 3 6 0 -0.183328 2.894102 -0.687103 4 7 0 0.616249 2.600844 0.428978 5 6 0 1.478403 1.524281 0.530193 6 6 0 1.366807 0.505918 -0.370512 7 6 0 2.252084 -0.658416 -0.480467 8 8 0 2.125316 -1.512121 -1.347772 9 8 0 3.241437 -0.715789 0.446032 10 6 0 4.127559 -1.854214 0.341978 11 6 0 5.148799 -1.742441 1.458447 12 1 0 5.842131 -2.589148 1.411215 13 1 0 5.729820 -0.818673 1.369505 14 1 0 4.662600 -1.752601 2.439456 15 1 0 3.534697 -2.771085 0.417471 16 1 0 4.597246 -1.846377 -0.646595 17 6 0 2.470427 1.636153 1.661257 18 1 0 2.474862 0.733021 2.272665 19 1 0 3.486207 1.765584 1.276299 20 1 0 2.229382 2.493369 2.297796 21 1 0 0.700020 3.373246 1.075347 22 8 0 -0.756771 3.966136 -0.789879 23 1 0 -0.844277 2.073219 -2.384410 24 6 0 -0.915064 -0.417880 -1.006118 25 6 0 -1.008827 -1.692160 -1.581908 26 6 0 -2.040984 -2.565913 -1.231020 27 6 0 -2.999804 -2.184766 -0.296702 28 6 0 -2.893045 -0.916406 0.271505 29 6 0 -1.874788 -0.029491 -0.066939 30 1 0 -1.854407 0.945304 0.404646 31 7 0 -3.893876 -0.497842 1.268065 32 8 0 -4.798524 -1.288381 1.536492 33 8 0 -3.766133 0.615519 1.777153 34 1 0 -3.813456 -2.836988 -0.005299 35 1 0 -2.097735 -3.548174 -1.690629 36 1 0 -0.252913 -2.004295 -2.295105 37 1 0 0.646859 0.150768 -2.341435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3670633 0.1902756 0.1557165 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 25 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 26 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 27 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 28 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 29 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 31 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 32 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 33 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 34 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 35 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 36 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 37 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1819.3907739222 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 4.23D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1082.84000825 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19549 -19.17783 -19.17777 -19.13550 -19.12188 Alpha occ. eigenvalues -- -14.56884 -14.39298 -14.37355 -10.32821 -10.32064 Alpha occ. eigenvalues -- -10.27543 -10.25702 -10.25117 -10.25113 -10.21924 Alpha occ. eigenvalues -- -10.21708 -10.21692 -10.21310 -10.21243 -10.21227 Alpha occ. eigenvalues -- -10.21009 -10.19534 -1.22072 -1.10377 -1.06303 Alpha occ. eigenvalues -- -1.04775 -1.01351 -0.97379 -0.93344 -0.88810 Alpha occ. eigenvalues -- -0.82764 -0.80520 -0.78278 -0.77638 -0.74993 Alpha occ. eigenvalues -- -0.70530 -0.69420 -0.66751 -0.64717 -0.62331 Alpha occ. eigenvalues -- -0.61019 -0.59018 -0.56292 -0.55821 -0.54970 Alpha occ. eigenvalues -- -0.52821 -0.51607 -0.50728 -0.50246 -0.49942 Alpha occ. eigenvalues -- -0.49081 -0.48100 -0.47510 -0.46637 -0.46299 Alpha occ. eigenvalues -- -0.45263 -0.44303 -0.43213 -0.42936 -0.42109 Alpha occ. eigenvalues -- -0.41673 -0.40965 -0.40327 -0.39619 -0.38499 Alpha occ. eigenvalues -- -0.37808 -0.37043 -0.36923 -0.35434 -0.34236 Alpha occ. eigenvalues -- -0.30675 -0.30569 -0.30440 -0.28784 -0.28445 Alpha occ. eigenvalues -- -0.28052 -0.27537 -0.27449 -0.25868 -0.23504 Alpha virt. eigenvalues -- -0.08545 -0.05041 -0.02333 0.00533 0.04954 Alpha virt. eigenvalues -- 0.06213 0.07425 0.08503 0.08865 0.09445 Alpha virt. eigenvalues -- 0.11368 0.11901 0.12878 0.12926 0.13384 Alpha virt. eigenvalues -- 0.14166 0.15070 0.15341 0.16009 0.16469 Alpha virt. eigenvalues -- 0.17311 0.17656 0.18906 0.19234 0.20307 Alpha virt. eigenvalues -- 0.21413 0.22085 0.22777 0.24042 0.24582 Alpha virt. eigenvalues -- 0.26734 0.27354 0.28096 0.29073 0.30224 Alpha virt. eigenvalues -- 0.31004 0.32457 0.34641 0.34701 0.39027 Alpha virt. eigenvalues -- 0.40140 0.43478 0.44618 0.45321 0.47191 Alpha virt. eigenvalues -- 0.48634 0.49767 0.50680 0.51460 0.51960 Alpha virt. eigenvalues -- 0.52077 0.52990 0.53142 0.54294 0.54512 Alpha virt. eigenvalues -- 0.55023 0.55347 0.56595 0.57356 0.58080 Alpha virt. eigenvalues -- 0.58713 0.58761 0.59037 0.60524 0.62173 Alpha virt. eigenvalues -- 0.62519 0.63101 0.64000 0.65373 0.65952 Alpha virt. eigenvalues -- 0.66325 0.67097 0.68146 0.70004 0.71058 Alpha virt. eigenvalues -- 0.71423 0.71705 0.73932 0.74476 0.75730 Alpha virt. eigenvalues -- 0.76995 0.77275 0.78357 0.80204 0.80846 Alpha virt. eigenvalues -- 0.81554 0.82311 0.83024 0.83373 0.84010 Alpha virt. eigenvalues -- 0.84513 0.85177 0.85751 0.86720 0.87033 Alpha virt. eigenvalues -- 0.87171 0.87991 0.89465 0.90566 0.90870 Alpha virt. eigenvalues -- 0.91787 0.93101 0.93448 0.93944 0.94661 Alpha virt. eigenvalues -- 0.95307 0.96907 0.97527 0.98041 0.98677 Alpha virt. eigenvalues -- 0.99776 1.00627 1.01112 1.02035 1.02640 Alpha virt. eigenvalues -- 1.05583 1.05966 1.07894 1.09081 1.09756 Alpha virt. eigenvalues -- 1.11498 1.13526 1.14873 1.15839 1.17822 Alpha virt. eigenvalues -- 1.19938 1.21416 1.22742 1.24475 1.26837 Alpha virt. eigenvalues -- 1.28096 1.28503 1.29291 1.30784 1.32362 Alpha virt. eigenvalues -- 1.33512 1.35968 1.36578 1.37892 1.38411 Alpha virt. eigenvalues -- 1.40393 1.41318 1.43104 1.44024 1.44591 Alpha virt. eigenvalues -- 1.46744 1.47279 1.47475 1.48108 1.48555 Alpha virt. eigenvalues -- 1.50038 1.52253 1.54780 1.56551 1.59735 Alpha virt. eigenvalues -- 1.62399 1.64139 1.68216 1.69142 1.69374 Alpha virt. eigenvalues -- 1.71546 1.72972 1.74111 1.74552 1.75630 Alpha virt. eigenvalues -- 1.77209 1.78405 1.78594 1.79536 1.79983 Alpha virt. eigenvalues -- 1.80883 1.81236 1.82712 1.84454 1.85073 Alpha virt. eigenvalues -- 1.86018 1.87828 1.88466 1.88723 1.89759 Alpha virt. eigenvalues -- 1.90622 1.92046 1.92476 1.93458 1.95013 Alpha virt. eigenvalues -- 1.95336 1.97650 1.99517 2.00154 2.02167 Alpha virt. eigenvalues -- 2.02926 2.05065 2.05668 2.06850 2.08539 Alpha virt. eigenvalues -- 2.10280 2.12343 2.12741 2.12851 2.13594 Alpha virt. eigenvalues -- 2.14418 2.14750 2.16841 2.18122 2.18247 Alpha virt. eigenvalues -- 2.19101 2.21194 2.23408 2.25115 2.27099 Alpha virt. eigenvalues -- 2.27489 2.28217 2.28984 2.30844 2.32142 Alpha virt. eigenvalues -- 2.34007 2.35598 2.35997 2.37848 2.40793 Alpha virt. eigenvalues -- 2.43584 2.44619 2.49729 2.51592 2.52310 Alpha virt. eigenvalues -- 2.54348 2.56938 2.59451 2.59796 2.62146 Alpha virt. eigenvalues -- 2.62834 2.63308 2.64698 2.65984 2.67854 Alpha virt. eigenvalues -- 2.68616 2.70614 2.71374 2.72255 2.72957 Alpha virt. eigenvalues -- 2.77014 2.78704 2.80873 2.84443 2.86523 Alpha virt. eigenvalues -- 2.89103 2.90017 2.92865 2.96440 2.98330 Alpha virt. eigenvalues -- 2.99954 3.06795 3.12005 3.14903 3.18280 Alpha virt. eigenvalues -- 3.22390 3.33468 3.40996 3.72929 3.90104 Alpha virt. eigenvalues -- 3.93865 3.98368 3.98755 4.02275 4.07727 Alpha virt. eigenvalues -- 4.08253 4.12195 4.14060 4.17247 4.18192 Alpha virt. eigenvalues -- 4.24715 4.32312 4.37367 4.38877 4.41657 Alpha virt. eigenvalues -- 4.51173 4.55452 4.61481 4.68993 4.74179 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19549 -19.17783 -19.17777 -19.13550 -19.12188 1 1 C 1S 0.00001 0.00002 0.00001 0.00003 0.00003 2 2S 0.00004 0.00007 0.00003 0.00012 0.00010 3 2PX 0.00004 -0.00004 0.00000 -0.00001 -0.00003 4 2PY -0.00004 0.00000 -0.00000 -0.00004 0.00013 5 2PZ 0.00002 0.00002 -0.00000 -0.00002 0.00002 6 3S 0.00010 -0.00036 -0.00037 -0.00160 -0.00006 7 3PX -0.00022 -0.00008 0.00009 -0.00078 0.00034 8 3PY 0.00039 0.00003 0.00022 0.00071 0.00020 9 3PZ -0.00007 -0.00005 -0.00002 -0.00057 -0.00034 10 4XX 0.00002 0.00003 0.00000 0.00001 0.00005 11 4YY 0.00004 0.00001 0.00001 0.00008 0.00011 12 4ZZ 0.00002 0.00003 0.00001 -0.00000 0.00005 13 4XY 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 14 4XZ 0.00000 -0.00001 0.00000 -0.00004 0.00001 15 4YZ -0.00001 -0.00000 0.00000 0.00000 -0.00003 16 2 N 1S 0.00000 0.00000 0.00000 0.00001 0.00003 17 2S 0.00003 0.00001 0.00001 0.00004 0.00015 18 2PX -0.00001 -0.00001 0.00000 0.00001 0.00006 19 2PY 0.00000 -0.00000 -0.00000 -0.00002 -0.00005 20 2PZ -0.00000 0.00001 0.00000 -0.00001 0.00004 21 3S -0.00027 0.00002 -0.00010 -0.00039 -0.00155 22 3PX -0.00001 0.00007 -0.00003 -0.00006 -0.00074 23 3PY 0.00016 -0.00009 0.00001 0.00027 0.00041 24 3PZ 0.00003 -0.00003 -0.00003 0.00003 -0.00083 25 4XX 0.00001 0.00002 0.00000 0.00002 0.00006 26 4YY -0.00001 0.00002 0.00000 -0.00000 -0.00003 27 4ZZ 0.00001 0.00001 0.00001 0.00003 0.00010 28 4XY 0.00001 0.00001 0.00000 0.00001 0.00004 29 4XZ -0.00001 0.00001 0.00000 -0.00001 0.00003 30 4YZ 0.00001 -0.00001 -0.00000 0.00001 0.00002 31 3 C 1S -0.00001 -0.00000 -0.00000 0.00000 -0.00004 32 2S -0.00001 -0.00001 -0.00001 0.00001 0.00036 33 2PX -0.00002 0.00001 0.00000 0.00002 0.00002 34 2PY 0.00001 0.00001 0.00000 0.00001 -0.00003 35 2PZ -0.00002 -0.00002 -0.00000 0.00002 0.00001 36 3S -0.00036 0.00032 0.00010 -0.00002 -0.00315 37 3PX -0.00004 -0.00014 0.00000 0.00008 0.00262 38 3PY 0.00002 0.00018 -0.00002 -0.00014 -0.00498 39 3PZ -0.00014 0.00005 0.00002 0.00008 0.00032 40 4XX -0.00001 -0.00000 -0.00000 0.00001 -0.00030 41 4YY -0.00002 0.00001 -0.00000 0.00001 -0.00082 42 4ZZ -0.00002 -0.00000 -0.00000 -0.00000 -0.00007 43 4XY 0.00001 -0.00001 -0.00000 -0.00001 0.00043 44 4XZ -0.00001 0.00001 0.00000 -0.00000 -0.00002 45 4YZ 0.00001 0.00000 0.00000 -0.00001 0.00008 46 4 N 1S -0.00000 -0.00001 -0.00000 0.00002 0.00002 47 2S -0.00003 -0.00001 0.00000 0.00009 0.00014 48 2PX 0.00003 0.00000 0.00000 -0.00001 0.00002 49 2PY 0.00000 0.00001 0.00000 -0.00001 -0.00007 50 2PZ 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 51 3S 0.00048 0.00012 -0.00002 -0.00078 -0.00131 52 3PX -0.00022 0.00006 0.00002 -0.00011 -0.00023 53 3PY -0.00024 -0.00014 -0.00002 0.00040 0.00106 54 3PZ -0.00042 0.00000 0.00003 0.00017 0.00053 55 4XX -0.00001 -0.00002 -0.00000 0.00003 -0.00001 56 4YY 0.00000 -0.00001 -0.00000 0.00001 -0.00000 57 4ZZ 0.00001 -0.00001 -0.00000 0.00005 0.00005 58 4XY 0.00000 0.00000 -0.00000 0.00003 0.00008 59 4XZ -0.00000 -0.00000 0.00000 0.00000 -0.00002 60 4YZ -0.00001 0.00000 -0.00000 0.00000 0.00004 61 5 C 1S -0.00001 -0.00000 -0.00000 0.00001 0.00003 62 2S -0.00008 -0.00000 -0.00001 -0.00001 0.00010 63 2PX -0.00003 0.00000 0.00000 0.00003 -0.00010 64 2PY 0.00002 -0.00001 -0.00000 -0.00009 0.00009 65 2PZ 0.00000 0.00000 0.00000 -0.00005 -0.00005 66 3S -0.00018 -0.00003 0.00012 0.00234 0.00049 67 3PX 0.00116 0.00012 -0.00000 -0.00050 0.00000 68 3PY 0.00022 -0.00008 -0.00007 -0.00037 0.00033 69 3PZ 0.00123 0.00002 -0.00008 -0.00075 0.00042 70 4XX 0.00003 -0.00001 -0.00000 0.00004 0.00010 71 4YY -0.00003 -0.00000 -0.00000 0.00008 0.00008 72 4ZZ -0.00003 -0.00000 0.00000 0.00004 0.00003 73 4XY -0.00003 -0.00000 -0.00000 -0.00001 -0.00003 74 4XZ 0.00002 -0.00000 0.00000 0.00000 -0.00002 75 4YZ -0.00003 -0.00000 0.00000 0.00002 0.00001 76 6 C 1S -0.00001 -0.00001 0.00000 0.00000 0.00001 77 2S 0.00003 -0.00003 0.00000 0.00006 0.00004 78 2PX 0.00001 0.00000 0.00000 0.00005 -0.00003 79 2PY -0.00004 0.00000 0.00001 0.00002 0.00004 80 2PZ -0.00004 0.00001 0.00000 0.00008 -0.00002 81 3S 0.00124 0.00027 -0.00006 -0.00077 0.00028 82 3PX 0.00007 -0.00017 -0.00002 -0.00132 0.00022 83 3PY 0.00093 -0.00007 -0.00015 -0.00148 -0.00024 84 3PZ 0.00092 -0.00017 -0.00008 -0.00243 0.00015 85 4XX -0.00006 0.00000 0.00000 0.00004 0.00005 86 4YY -0.00002 -0.00000 0.00000 -0.00007 0.00004 87 4ZZ -0.00004 -0.00001 -0.00000 -0.00002 -0.00001 88 4XY 0.00002 -0.00000 -0.00000 0.00000 -0.00002 89 4XZ -0.00004 0.00000 0.00000 0.00003 -0.00002 90 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00001 91 7 C 1S 0.00002 0.00000 -0.00000 -0.00002 0.00000 92 2S 0.00038 0.00001 0.00000 0.00042 0.00002 93 2PX 0.00029 -0.00000 0.00000 0.00002 -0.00000 94 2PY -0.00003 -0.00000 -0.00000 0.00001 -0.00001 95 2PZ 0.00026 0.00000 0.00000 0.00003 0.00000 96 3S -0.00163 -0.00007 -0.00008 -0.00361 -0.00030 97 3PX -0.00193 0.00011 0.00003 0.00138 0.00015 98 3PY -0.00078 -0.00000 -0.00000 0.00309 -0.00015 99 3PZ -0.00259 0.00008 0.00001 0.00396 -0.00004 100 4XX 0.00007 -0.00000 -0.00000 -0.00007 -0.00000 101 4YY 0.00004 0.00000 -0.00000 -0.00047 -0.00001 102 4ZZ 0.00011 0.00000 -0.00000 -0.00047 -0.00000 103 4XY 0.00001 0.00000 0.00000 -0.00008 0.00001 104 4XZ 0.00009 -0.00000 -0.00000 -0.00005 0.00000 105 4YZ 0.00005 0.00000 -0.00000 -0.00045 -0.00001 106 8 O 1S -0.00002 -0.00000 -0.00000 0.99264 -0.00000 107 2S 0.00028 -0.00001 -0.00000 0.02529 -0.00000 108 2PX -0.00003 0.00000 -0.00000 0.00015 0.00000 109 2PY 0.00001 -0.00000 -0.00000 0.00078 -0.00000 110 2PZ -0.00002 0.00000 -0.00000 0.00080 -0.00000 111 3S -0.00178 0.00009 0.00003 0.01639 0.00002 112 3PX 0.00022 -0.00002 -0.00000 0.00003 -0.00003 113 3PY -0.00049 0.00002 0.00001 0.00157 0.00002 114 3PZ -0.00020 0.00000 0.00001 0.00148 0.00001 115 4XX 0.00014 -0.00001 -0.00000 -0.00844 -0.00001 116 4YY 0.00009 -0.00001 -0.00000 -0.00817 -0.00000 117 4ZZ 0.00009 -0.00001 -0.00000 -0.00818 -0.00000 118 4XY 0.00000 -0.00000 -0.00000 0.00002 -0.00000 119 4XZ -0.00002 -0.00000 0.00000 0.00005 -0.00000 120 4YZ -0.00006 -0.00000 0.00000 0.00033 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0.53139 356 2S 0.31915 357 36 H 1S 0.52835 358 2S 0.30190 359 37 H 1S 0.53228 360 2S 0.28968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.125927 0.198617 -0.007837 -0.014810 -0.049965 0.319140 2 N 0.198617 7.149921 0.294290 -0.117596 -0.008378 -0.012685 3 C -0.007837 0.294290 4.158624 0.228523 -0.008211 -0.025012 4 N -0.014810 -0.117596 0.228523 7.206355 0.255007 -0.007543 5 C -0.049965 -0.008378 -0.008211 0.255007 4.695440 0.518840 6 C 0.319140 -0.012685 -0.025012 -0.007543 0.518840 5.141890 7 C -0.041616 0.003685 -0.000017 0.003779 -0.025054 0.406585 8 O -0.001154 0.000437 -0.000006 -0.000036 0.003809 -0.074871 9 O 0.003153 -0.000008 -0.000004 0.000023 -0.010310 -0.082936 10 C -0.000147 0.000000 0.000000 0.000002 -0.000022 0.006844 11 C 0.000000 -0.000000 -0.000000 0.000000 -0.000028 -0.000067 12 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000005 13 H 0.000000 0.000000 -0.000000 0.000000 -0.000008 -0.000021 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000006 -0.000018 15 H 0.000013 0.000000 0.000000 0.000000 -0.000020 -0.000014 16 H 0.000008 -0.000000 0.000000 -0.000000 -0.000015 0.000117 17 C 0.006507 -0.000379 0.003941 -0.068959 0.367594 -0.064786 18 H -0.000117 0.000011 -0.000104 0.001900 -0.019430 -0.004172 19 H -0.000128 0.000021 -0.000107 0.001214 -0.018847 -0.005207 20 H -0.000121 -0.000023 0.000246 -0.005501 -0.029261 0.004813 21 H -0.000343 0.006498 -0.015408 0.297074 -0.023401 0.004709 22 O 0.001889 -0.091513 0.639529 -0.092347 0.002049 0.000172 23 H -0.030344 0.301783 -0.016231 0.006417 0.000118 0.003950 24 C 0.311631 -0.070786 -0.000166 -0.000816 -0.006332 -0.055679 25 C -0.039985 0.002676 -0.000033 -0.000011 -0.000372 -0.005529 26 C 0.005389 -0.000103 -0.000001 0.000000 0.000014 -0.000003 27 C 0.000586 -0.000023 0.000001 0.000000 0.000001 -0.000006 28 C 0.004187 0.000653 -0.000049 0.000101 -0.000009 -0.000205 29 C -0.037997 -0.002560 0.002310 -0.001629 0.004446 -0.007145 30 H -0.006971 0.000588 0.003753 0.002156 0.000367 -0.000821 31 N 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-0.014147 0.001149 0.198823 4.804989 0.369130 -0.029715 11 C 0.004156 0.001034 -0.044216 0.369130 5.098917 0.366904 12 H -0.000017 0.000018 0.002810 -0.029715 0.366904 0.557462 13 H -0.000070 -0.000011 0.000880 -0.029432 0.372775 -0.026951 14 H -0.000072 -0.000012 0.000759 -0.029218 0.373034 -0.026962 15 H -0.004224 0.006571 -0.034513 0.375240 -0.038848 -0.000182 16 H -0.004176 0.006176 -0.034463 0.375430 -0.039394 -0.000213 17 C -0.012562 0.000095 -0.004387 0.000031 -0.000139 0.000003 18 H 0.001335 0.000004 0.005341 -0.000122 0.000137 0.000001 19 H 0.001511 0.000010 0.002897 -0.000038 0.000085 0.000000 20 H 0.000170 0.000001 0.000734 -0.000019 0.000003 0.000000 21 H -0.000035 0.000001 0.000002 -0.000000 -0.000000 -0.000000 22 O 0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.000000 23 H -0.000067 0.000004 0.000000 -0.000000 0.000000 -0.000000 24 C -0.001986 -0.003755 -0.000063 0.000006 0.000000 0.000000 25 C 0.003716 -0.000832 0.000013 -0.000002 -0.000000 0.000000 26 C -0.000092 0.000022 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000003 0.000005 0.000000 -0.000000 0.000000 -0.000000 28 C -0.000014 -0.000002 -0.000000 -0.000000 -0.000000 0.000000 29 C -0.001102 -0.000011 -0.000005 0.000000 -0.000000 0.000000 30 H 0.000006 0.000001 0.000000 -0.000000 0.000000 -0.000000 31 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 32 O 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 O 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 34 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 35 H 0.000004 -0.000009 -0.000000 0.000000 0.000000 0.000000 36 H 0.000422 0.008803 0.000032 -0.000002 -0.000000 -0.000000 37 H -0.008028 0.011618 0.000181 -0.000012 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000013 0.000008 0.006507 -0.000117 2 N 0.000000 0.000000 0.000000 -0.000000 -0.000379 0.000011 3 C -0.000000 0.000000 0.000000 0.000000 0.003941 -0.000104 4 N 0.000000 -0.000000 0.000000 -0.000000 -0.068959 0.001900 5 C -0.000008 -0.000006 -0.000020 -0.000015 0.367594 -0.019430 6 C -0.000021 -0.000018 -0.000014 0.000117 -0.064786 -0.004172 7 C -0.000070 -0.000072 -0.004224 -0.004176 -0.012562 0.001335 8 O -0.000011 -0.000012 0.006571 0.006176 0.000095 0.000004 9 O 0.000880 0.000759 -0.034513 -0.034463 -0.004387 0.005341 10 C -0.029432 -0.029218 0.375240 0.375430 0.000031 -0.000122 11 C 0.372775 0.373034 -0.038848 -0.039394 -0.000139 0.000137 12 H -0.026951 -0.026962 -0.000182 -0.000213 0.000003 0.000001 13 H 0.555247 -0.031415 0.004997 -0.005789 0.000024 -0.000088 14 H -0.031415 0.554030 -0.005805 0.004982 -0.000044 0.000604 15 H 0.004997 -0.005805 0.580712 -0.045659 0.000025 -0.000080 16 H -0.005789 0.004982 -0.045659 0.581712 0.000000 0.000057 17 C 0.000024 -0.000044 0.000025 0.000000 5.211559 0.365346 18 H -0.000088 0.000604 -0.000080 0.000057 0.365346 0.502159 19 H 0.000441 -0.000067 0.000028 -0.000053 0.364042 -0.025238 20 H 0.000003 0.000003 0.000001 0.000001 0.348988 -0.025751 21 H 0.000000 0.000000 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-0.000001 -0.000145 -0.000004 19 20 21 22 23 24 1 C -0.000128 -0.000121 -0.000343 0.001889 -0.030344 0.311631 2 N 0.000021 -0.000023 0.006498 -0.091513 0.301783 -0.070786 3 C -0.000107 0.000246 -0.015408 0.639529 -0.016231 -0.000166 4 N 0.001214 -0.005501 0.297074 -0.092347 0.006417 -0.000816 5 C -0.018847 -0.029261 -0.023401 0.002049 0.000118 -0.006332 6 C -0.005207 0.004813 0.004709 0.000172 0.003950 -0.055679 7 C 0.001511 0.000170 -0.000035 0.000001 -0.000067 -0.001986 8 O 0.000010 0.000001 0.000001 -0.000000 0.000004 -0.003755 9 O 0.002897 0.000734 0.000002 -0.000000 0.000000 -0.000063 10 C -0.000038 -0.000019 -0.000000 -0.000000 -0.000000 0.000006 11 C 0.000085 0.000003 -0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H 0.000441 0.000003 0.000000 -0.000000 0.000000 -0.000000 14 H -0.000067 0.000003 0.000000 0.000000 0.000000 0.000000 15 H 0.000028 0.000001 -0.000000 -0.000000 0.000000 -0.000003 16 H -0.000053 0.000001 -0.000000 0.000000 0.000000 0.000001 17 C 0.364042 0.348988 -0.008686 -0.000126 0.000022 0.000078 18 H -0.025238 -0.025751 0.000111 0.000001 -0.000000 0.000035 19 H 0.512729 -0.027051 0.000211 0.000002 -0.000001 -0.000011 20 H -0.027051 0.574375 0.007254 -0.000024 -0.000000 0.000002 21 H 0.000211 0.007254 0.376970 0.008300 -0.000183 -0.000073 22 O 0.000002 -0.000024 0.008300 8.037397 0.004834 0.000262 23 H -0.000001 -0.000000 -0.000183 0.004834 0.386315 0.002780 24 C -0.000011 0.000002 -0.000073 0.000262 0.002780 4.854313 25 C -0.000000 -0.000000 0.000000 0.000001 0.000481 0.542529 26 C 0.000000 0.000000 0.000000 -0.000000 -0.000016 -0.015173 27 C 0.000000 -0.000000 0.000000 0.000000 -0.000005 -0.037990 28 C 0.000000 0.000000 0.000002 -0.000010 -0.000042 -0.012198 29 C 0.000001 0.000004 0.000040 -0.000480 0.000431 0.457307 30 H 0.000000 -0.000003 0.000026 0.000165 0.000263 -0.037115 31 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.003594 32 O -0.000000 0.000000 0.000000 0.000000 0.000000 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-0.000000 0.000000 12 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H 0.000002 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 16 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 -0.000000 0.000000 -0.000001 -0.000076 0.000024 18 H 0.000001 -0.000000 -0.000000 0.000000 0.000004 -0.000001 19 H -0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 20 H -0.000000 0.000000 -0.000000 0.000000 0.000004 -0.000003 21 H 0.000000 0.000000 0.000000 0.000002 0.000040 0.000026 22 O 0.000001 -0.000000 0.000000 -0.000010 -0.000480 0.000165 23 H 0.000481 -0.000016 -0.000005 -0.000042 0.000431 0.000263 24 C 0.542529 -0.015173 -0.037990 -0.012198 0.457307 -0.037115 25 C 4.964712 0.505216 -0.038295 -0.042401 -0.061899 0.005102 26 C 0.505216 4.929765 0.489045 -0.010080 -0.045074 -0.000143 27 C -0.038295 0.489045 5.054541 0.496722 -0.100185 0.005951 28 C -0.042401 -0.010080 0.496722 4.900353 0.469165 -0.027162 29 C -0.061899 -0.045074 -0.100185 0.469165 5.208786 0.335660 30 H 0.005102 -0.000143 0.005951 -0.027162 0.335660 0.521162 31 N 0.000386 0.003777 -0.041768 0.165287 -0.032901 -0.012343 32 O -0.000013 0.001126 0.000984 -0.097620 0.007286 0.000203 33 O 0.000000 -0.000047 0.007474 -0.093590 -0.002390 0.020826 34 H 0.003988 -0.038433 0.347291 -0.028163 0.006045 -0.000140 35 H -0.036756 0.361106 -0.039810 0.003317 0.000800 0.000015 36 H 0.356301 -0.042743 0.004494 0.000269 0.005829 -0.000118 37 H -0.006483 0.000260 -0.000018 -0.000016 0.006194 0.000005 31 32 33 34 35 36 1 C -0.000099 0.000000 -0.000011 0.000008 -0.000129 -0.009273 2 N 0.000002 -0.000000 0.000003 -0.000000 0.000001 0.000165 3 C 0.000001 -0.000000 -0.000027 0.000000 -0.000000 -0.000003 4 N -0.000001 0.000000 0.000002 0.000000 -0.000000 -0.000000 5 C -0.000000 -0.000000 -0.000002 0.000000 -0.000000 -0.000023 6 C 0.000004 0.000000 0.000002 -0.000000 0.000001 -0.000478 7 C 0.000000 0.000000 0.000000 -0.000000 0.000004 0.000422 8 O -0.000000 -0.000000 -0.000000 0.000000 -0.000009 0.008803 9 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000032 10 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000002 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 16 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000001 17 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 18 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 23 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000017 24 C 0.003594 -0.000001 0.001346 0.000161 0.003702 -0.037326 25 C 0.000386 -0.000013 0.000000 0.003988 -0.036756 0.356301 26 C 0.003777 0.001126 -0.000047 -0.038433 0.361106 -0.042743 27 C -0.041768 0.000984 0.007474 0.347291 -0.039810 0.004494 28 C 0.165287 -0.097620 -0.093590 -0.028163 0.003317 0.000269 29 C -0.032901 0.007286 -0.002390 0.006045 0.000800 0.005829 30 H -0.012343 0.000203 0.020826 -0.000140 0.000015 -0.000118 31 N 5.958147 0.296671 0.289533 -0.011883 -0.000078 0.000004 32 O 0.296671 8.272565 -0.103392 0.017579 0.000002 -0.000000 33 O 0.289533 -0.103392 8.275153 0.000164 0.000001 0.000000 34 H -0.011883 0.017579 0.000164 0.526551 -0.004586 -0.000120 35 H -0.000078 0.000002 0.000001 -0.004586 0.567594 -0.004632 36 H 0.000004 -0.000000 0.000000 -0.000120 -0.004632 0.542520 37 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 0.006113 37 1 C 0.371599 2 N -0.041355 3 C 0.001462 4 N 0.000128 5 C 0.004258 6 C -0.031507 7 C -0.008028 8 O 0.011618 9 O 0.000181 10 C -0.000012 11 C -0.000000 12 H -0.000000 13 H 0.000000 14 H -0.000000 15 H -0.000002 16 H -0.000001 17 C -0.000145 18 H -0.000004 19 H 0.000014 20 H 0.000001 21 H 0.000026 22 O -0.000069 23 H -0.003886 24 C -0.058447 25 C -0.006483 26 C 0.000260 27 C -0.000018 28 C -0.000016 29 C 0.006194 30 H 0.000005 31 N 0.000000 32 O -0.000000 33 O -0.000000 34 H -0.000000 35 H -0.000001 36 H 0.006113 37 H 0.570078 Mulliken charges: 1 1 C -0.107608 2 N -0.613942 3 C 0.740536 4 N -0.693433 5 C 0.347751 6 C -0.028368 7 C 0.618160 8 O -0.522465 9 O -0.496959 10 C -0.028770 11 C -0.463485 12 H 0.156837 13 H 0.159418 14 H 0.160207 15 H 0.161764 16 H 0.161278 17 C -0.507990 18 H 0.198062 19 H 0.193542 20 H 0.151157 21 H 0.346907 22 O -0.510035 23 H 0.343361 24 C 0.160173 25 C -0.152514 26 C -0.143812 27 C -0.148991 28 C 0.271505 29 C -0.210852 30 H 0.188548 31 N 0.381667 32 O -0.395389 33 O -0.395047 34 H 0.181539 35 H 0.149458 36 H 0.169751 37 H 0.178040 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070432 2 N -0.270581 3 C 0.740536 4 N -0.346526 5 C 0.347751 6 C -0.028368 7 C 0.618160 8 O -0.522465 9 O -0.496959 10 C 0.294272 11 C 0.012977 17 C 0.034771 22 O -0.510035 24 C 0.160173 25 C 0.017238 26 C 0.005647 27 C 0.032547 28 C 0.271505 29 C -0.022304 31 N 0.381667 32 O -0.395389 33 O -0.395047 Electronic spatial extent (au): = 7295.4227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8915 Y= -2.0997 Z= -0.4492 Tot= 6.2706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -132.4635 YY= -131.0331 ZZ= -123.1192 XY= 7.3893 XZ= 18.3863 YZ= 5.1604 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5916 YY= -2.1611 ZZ= 5.7527 XY= 7.3893 XZ= 18.3863 YZ= 5.1604 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 152.0706 YYY= -73.9465 ZZZ= -5.8180 XYY= 27.3142 XXY= -15.4221 XXZ= -31.2200 XZZ= 14.5028 YZZ= 13.3234 YYZ= 28.0729 XYZ= -8.8181 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5835.8396 YYYY= -2739.8553 ZZZZ= -1065.1790 XXXY= -175.9903 XXXZ= 231.2017 YYYX= 125.2697 YYYZ= 138.1295 ZZZX= 6.5799 ZZZY= -24.1934 XXYY= -1292.7431 XXZZ= -1225.9460 YYZZ= -576.7828 XXYZ= 1.9323 YYXZ= 41.8069 ZZXY= -0.9277 N-N= 1.819390773922D+03 E-N=-6.163717593186D+03 KE= 1.073003338948D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.195487 29.022788 2 O -19.177831 29.030091 3 O -19.177765 29.030430 4 O -19.135500 29.025363 5 O -19.121875 29.025958 6 O -14.568845 21.965142 7 O -14.392978 21.954631 8 O -14.373549 21.955279 9 O -10.328210 15.886823 10 O -10.320636 15.887432 11 O -10.275428 15.883762 12 O -10.257016 15.890723 13 O -10.251171 15.880368 14 O -10.251131 15.886796 15 O -10.219241 15.880483 16 O -10.217077 15.881265 17 O -10.216917 15.879096 18 O -10.213097 15.877523 19 O -10.212428 15.881478 20 O -10.212272 15.884561 21 O -10.210095 15.881086 22 O -10.195337 15.881643 23 O -1.220718 2.510796 24 O -1.103768 2.462609 25 O -1.063025 2.293846 26 O -1.047747 2.820197 27 O -1.013515 2.779176 28 O -0.973792 2.158091 29 O -0.933436 1.913495 30 O -0.888097 1.594398 31 O -0.827641 1.735966 32 O -0.805204 1.754271 33 O -0.782781 1.599424 34 O -0.776380 1.588135 35 O -0.749931 1.525743 36 O -0.705302 1.765927 37 O -0.694204 1.793641 38 O -0.667514 1.641141 39 O -0.647172 1.662232 40 O -0.623315 1.547361 41 O -0.610195 1.564959 42 O -0.590179 1.916431 43 O -0.562920 1.798717 44 O -0.558214 1.749928 45 O -0.549696 1.621152 46 O -0.528210 1.740629 47 O -0.516065 1.736749 48 O -0.507283 1.765352 49 O -0.502460 1.762766 50 O -0.499417 1.303147 51 O -0.490813 1.851670 52 O -0.481005 1.387448 53 O -0.475096 1.490962 54 O -0.466372 2.099120 55 O -0.462993 1.470631 56 O -0.452630 1.434303 57 O -0.443030 1.233340 58 O -0.432126 1.434518 59 O -0.429360 1.399018 60 O -0.421089 1.800555 61 O -0.416734 1.625371 62 O -0.409652 1.240235 63 O -0.403272 1.341516 64 O -0.396192 1.489693 65 O -0.384995 1.414183 66 O -0.378078 1.399645 67 O -0.370435 1.320336 68 O -0.369229 1.431583 69 O -0.354342 2.024003 70 O -0.342361 1.566887 71 O -0.306750 2.401411 72 O -0.305689 2.193825 73 O -0.304396 2.379423 74 O -0.287838 2.579846 75 O -0.284454 2.115078 76 O -0.280516 1.799001 77 O -0.275367 1.647109 78 O -0.274486 2.039764 79 O -0.258679 1.773445 80 O -0.235035 1.638747 81 V -0.085450 2.236117 82 V -0.050405 1.768217 83 V -0.023333 1.498946 84 V 0.005333 1.939996 85 V 0.049542 2.158997 86 V 0.062132 1.158015 87 V 0.074254 1.723024 88 V 0.085033 0.963974 89 V 0.088646 1.224269 90 V 0.094448 1.419841 91 V 0.113676 1.810177 92 V 0.119008 1.201262 93 V 0.128780 1.295126 94 V 0.129258 1.430701 95 V 0.133843 1.139745 96 V 0.141657 1.586923 97 V 0.150699 1.318243 98 V 0.153407 1.232630 99 V 0.160094 1.181810 100 V 0.164694 1.341225 101 V 0.173106 1.655452 102 V 0.176563 1.495792 103 V 0.189055 1.961398 104 V 0.192338 1.080672 105 V 0.203074 1.998005 106 V 0.214128 1.947696 107 V 0.220852 2.134746 108 V 0.227766 1.777871 109 V 0.240417 2.236686 110 V 0.245817 2.321808 111 V 0.267338 2.413438 112 V 0.273541 2.442084 113 V 0.280965 2.095942 114 V 0.290728 2.105611 115 V 0.302245 2.444548 116 V 0.310043 2.231601 117 V 0.324568 1.864191 118 V 0.346405 2.286202 119 V 0.347015 2.125359 120 V 0.390274 2.193393 121 V 0.401405 2.060578 122 V 0.434784 2.677319 123 V 0.446180 2.192913 124 V 0.453210 2.280297 125 V 0.471906 1.991238 126 V 0.486339 2.364936 127 V 0.497670 2.135016 128 V 0.506798 2.008365 129 V 0.514596 1.965818 130 V 0.519598 2.057121 131 V 0.520767 2.149182 132 V 0.529904 1.903857 133 V 0.531422 1.950050 134 V 0.542939 2.130495 135 V 0.545123 2.296321 136 V 0.550234 2.157476 137 V 0.553471 2.178815 138 V 0.565946 2.241660 139 V 0.573563 2.470016 140 V 0.580803 2.243377 141 V 0.587126 2.240079 142 V 0.587614 2.304802 143 V 0.590374 2.095964 144 V 0.605242 2.380730 145 V 0.621729 2.491060 146 V 0.625186 2.374874 147 V 0.631014 2.672493 148 V 0.639998 2.269497 149 V 0.653726 2.503983 150 V 0.659516 2.966843 151 V 0.663247 2.775143 152 V 0.670973 2.361430 153 V 0.681460 2.807843 154 V 0.700039 2.322560 155 V 0.710576 2.502581 156 V 0.714228 2.558209 157 V 0.717048 2.386424 158 V 0.739325 2.521771 159 V 0.744763 2.424133 160 V 0.757304 2.342494 161 V 0.769950 2.655600 162 V 0.772747 2.512448 163 V 0.783572 2.547429 164 V 0.802041 2.513618 165 V 0.808458 2.736117 166 V 0.815540 2.622033 167 V 0.823111 2.506966 168 V 0.830240 2.787566 169 V 0.833728 2.534741 170 V 0.840104 2.804140 171 V 0.845128 2.524732 172 V 0.851775 2.637626 173 V 0.857508 2.603420 174 V 0.867198 2.648688 175 V 0.870331 2.590070 176 V 0.871706 2.547814 177 V 0.879908 2.646643 178 V 0.894650 2.623732 179 V 0.905665 2.586823 180 V 0.908699 2.658261 181 V 0.917865 2.732896 182 V 0.931005 2.615675 183 V 0.934483 2.687309 184 V 0.939443 2.612181 185 V 0.946610 2.643943 186 V 0.953074 3.325331 187 V 0.969065 2.726396 188 V 0.975266 2.588467 189 V 0.980408 2.586584 190 V 0.986767 2.683350 191 V 0.997765 2.963067 192 V 1.006274 2.753216 193 V 1.011120 2.970321 194 V 1.020351 2.660670 195 V 1.026401 2.764868 196 V 1.055828 3.033334 197 V 1.059660 2.594739 198 V 1.078942 2.678368 199 V 1.090815 2.836832 200 V 1.097560 2.572467 201 V 1.114981 2.916641 202 V 1.135261 2.569894 203 V 1.148733 2.748483 204 V 1.158395 2.613442 205 V 1.178223 2.614085 206 V 1.199376 3.013446 207 V 1.214165 2.599859 208 V 1.227417 2.560864 209 V 1.244747 2.637003 210 V 1.268372 2.698162 211 V 1.280960 2.487881 212 V 1.285035 2.664996 213 V 1.292906 2.802484 214 V 1.307836 2.656154 215 V 1.323620 2.715737 216 V 1.335119 2.683734 217 V 1.359680 2.699033 218 V 1.365783 2.637041 219 V 1.378915 2.624811 220 V 1.384113 2.655188 221 V 1.403926 2.691252 222 V 1.413175 2.713124 223 V 1.431036 2.627551 224 V 1.440235 2.628605 225 V 1.445905 2.657760 226 V 1.467445 2.709220 227 V 1.472789 2.703795 228 V 1.474748 2.753167 229 V 1.481083 2.659876 230 V 1.485549 2.820156 231 V 1.500378 2.717493 232 V 1.522531 2.911976 233 V 1.547804 2.883532 234 V 1.565505 2.964720 235 V 1.597346 3.138518 236 V 1.623986 2.931253 237 V 1.641392 3.012237 238 V 1.682164 3.009960 239 V 1.691419 3.186045 240 V 1.693738 3.041126 241 V 1.715462 2.831640 242 V 1.729717 3.121012 243 V 1.741107 3.127696 244 V 1.745519 3.041912 245 V 1.756298 3.213599 246 V 1.772086 3.114778 247 V 1.784047 3.156412 248 V 1.785935 3.171820 249 V 1.795365 3.105790 250 V 1.799834 3.077100 251 V 1.808827 2.950234 252 V 1.812360 2.999619 253 V 1.827121 3.195080 254 V 1.844539 3.107182 255 V 1.850734 3.272850 256 V 1.860183 3.368991 257 V 1.878283 3.182092 258 V 1.884656 3.170735 259 V 1.887231 3.108038 260 V 1.897593 3.282664 261 V 1.906218 3.466027 262 V 1.920457 3.127839 263 V 1.924761 3.338402 264 V 1.934579 3.358837 265 V 1.950127 3.348024 266 V 1.953363 3.330953 267 V 1.976502 3.341746 268 V 1.995173 3.457233 269 V 2.001545 3.470274 270 V 2.021671 3.475482 271 V 2.029264 3.613155 272 V 2.050649 3.426701 273 V 2.056682 3.493706 274 V 2.068505 3.617621 275 V 2.085389 3.561036 276 V 2.102804 3.628242 277 V 2.123433 3.484002 278 V 2.127410 3.529702 279 V 2.128511 3.581488 280 V 2.135938 3.621995 281 V 2.144184 3.535442 282 V 2.147499 3.493450 283 V 2.168414 3.624468 284 V 2.181217 3.641442 285 V 2.182473 3.669577 286 V 2.191006 3.662660 287 V 2.211944 3.591832 288 V 2.234077 3.592094 289 V 2.251146 3.789447 290 V 2.270987 3.606045 291 V 2.274886 3.613978 292 V 2.282174 3.653923 293 V 2.289844 3.704905 294 V 2.308443 3.888357 295 V 2.321416 3.665528 296 V 2.340071 3.802998 297 V 2.355977 3.770276 298 V 2.359972 3.821145 299 V 2.378484 3.817012 300 V 2.407927 3.959412 301 V 2.435839 3.924992 302 V 2.446186 4.021079 303 V 2.497294 3.901298 304 V 2.515919 3.875693 305 V 2.523096 4.225621 306 V 2.543478 4.139539 307 V 2.569383 4.006387 308 V 2.594512 4.126415 309 V 2.597963 4.108911 310 V 2.621464 4.258852 311 V 2.628338 4.386077 312 V 2.633081 4.190472 313 V 2.646978 4.146274 314 V 2.659840 4.100591 315 V 2.678542 4.366965 316 V 2.686156 4.308418 317 V 2.706137 4.098079 318 V 2.713738 4.347616 319 V 2.722550 4.330032 320 V 2.729571 4.473647 321 V 2.770143 4.612134 322 V 2.787043 4.717545 323 V 2.808728 4.598201 324 V 2.844431 4.625313 325 V 2.865229 4.722026 326 V 2.891029 5.297205 327 V 2.900173 4.830966 328 V 2.928654 4.748813 329 V 2.964399 4.937616 330 V 2.983296 5.001417 331 V 2.999541 4.989938 332 V 3.067951 4.879145 333 V 3.120049 4.996917 334 V 3.149030 4.939068 335 V 3.182803 5.153327 336 V 3.223899 5.145728 337 V 3.334683 5.292823 338 V 3.409962 5.295995 339 V 3.729294 10.092174 340 V 3.901041 10.164050 341 V 3.938654 10.356646 342 V 3.983680 10.396035 343 V 3.987547 10.503993 344 V 4.022750 10.387342 345 V 4.077269 10.250679 346 V 4.082533 10.301975 347 V 4.121955 10.250043 348 V 4.140595 10.276865 349 V 4.172468 10.261619 350 V 4.181924 10.318092 351 V 4.247152 10.443384 352 V 4.323116 10.319492 353 V 4.373669 10.426483 354 V 4.388770 10.358280 355 V 4.416566 10.396159 356 V 4.511730 10.814500 357 V 4.554516 11.309308 358 V 4.614812 11.416644 359 V 4.689933 10.521967 360 V 4.741789 10.700155 Total kinetic energy from orbitals= 1.073003338948D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C14H15O5N3 Biginelli product A Conformer 1 Storage needed: 393304 in NPA, 520864 in NBO ( 104850385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.11954 2 C 1 S Val( 2S) 0.93671 -0.21683 3 C 1 S Ryd( 3S) 0.00130 1.53562 4 C 1 S Ryd( 4S) 0.00003 4.39854 5 C 1 px Val( 2p) 1.04021 -0.10118 6 C 1 px Ryd( 3p) 0.00200 0.71222 7 C 1 py Val( 2p) 0.88510 -0.08486 8 C 1 py Ryd( 3p) 0.00672 0.87261 9 C 1 pz Val( 2p) 1.18900 -0.12008 10 C 1 pz Ryd( 3p) 0.00663 0.88550 11 C 1 dxy Ryd( 3d) 0.00132 2.27255 12 C 1 dxz Ryd( 3d) 0.00087 2.27303 13 C 1 dyz Ryd( 3d) 0.00083 2.07085 14 C 1 dx2y2 Ryd( 3d) 0.00117 2.22478 15 C 1 dz2 Ryd( 3d) 0.00103 2.16156 16 N 2 S Cor( 1S) 1.99937 -14.20999 17 N 2 S Val( 2S) 1.26697 -0.54420 18 N 2 S Ryd( 3S) 0.00128 1.48057 19 N 2 S Ryd( 4S) 0.00004 3.87441 20 N 2 px Val( 2p) 1.62446 -0.25522 21 N 2 px Ryd( 3p) 0.00360 1.06463 22 N 2 py Val( 2p) 1.30806 -0.23896 23 N 2 py Ryd( 3p) 0.00142 1.12020 24 N 2 pz Val( 2p) 1.45777 -0.25378 25 N 2 pz Ryd( 3p) 0.00213 1.06864 26 N 2 dxy Ryd( 3d) 0.00039 2.09308 27 N 2 dxz Ryd( 3d) 0.00101 2.16476 28 N 2 dyz Ryd( 3d) 0.00064 2.39144 29 N 2 dx2y2 Ryd( 3d) 0.00061 2.31060 30 N 2 dz2 Ryd( 3d) 0.00030 2.07760 31 C 3 S Cor( 1S) 1.99941 -10.20454 32 C 3 S Val( 2S) 0.70865 -0.11118 33 C 3 S Ryd( 3S) 0.00320 1.70450 34 C 3 S Ryd( 4S) 0.00038 2.79800 35 C 3 px Val( 2p) 0.81512 -0.08399 36 C 3 px Ryd( 3p) 0.00579 0.63948 37 C 3 py Val( 2p) 0.79044 -0.01342 38 C 3 py Ryd( 3p) 0.01492 0.75275 39 C 3 pz Val( 2p) 0.81862 -0.03924 40 C 3 pz Ryd( 3p) 0.00841 0.64953 41 C 3 dxy Ryd( 3d) 0.00175 2.45930 42 C 3 dxz Ryd( 3d) 0.00174 2.26058 43 C 3 dyz Ryd( 3d) 0.00279 2.49931 44 C 3 dx2y2 Ryd( 3d) 0.00224 2.41407 45 C 3 dz2 Ryd( 3d) 0.00149 2.21851 46 N 4 S Cor( 1S) 1.99930 -14.22434 47 N 4 S Val( 2S) 1.26512 -0.55541 48 N 4 S Ryd( 3S) 0.00105 1.50753 49 N 4 S Ryd( 4S) 0.00002 3.93946 50 N 4 px Val( 2p) 1.50263 -0.27102 51 N 4 px Ryd( 3p) 0.00188 0.97770 52 N 4 py Val( 2p) 1.42328 -0.26434 53 N 4 py Ryd( 3p) 0.00221 1.22509 54 N 4 pz Val( 2p) 1.44557 -0.27111 55 N 4 pz Ryd( 3p) 0.00202 1.16038 56 N 4 dxy Ryd( 3d) 0.00046 2.33236 57 N 4 dxz Ryd( 3d) 0.00059 2.23167 58 N 4 dyz Ryd( 3d) 0.00071 2.23383 59 N 4 dx2y2 Ryd( 3d) 0.00062 2.06267 60 N 4 dz2 Ryd( 3d) 0.00038 2.10432 61 C 5 S Cor( 1S) 1.99896 -10.12947 62 C 5 S Val( 2S) 0.84279 -0.16342 63 C 5 S Ryd( 3S) 0.00082 0.95371 64 C 5 S Ryd( 4S) 0.00013 4.07033 65 C 5 px Val( 2p) 0.91515 -0.09014 66 C 5 px Ryd( 3p) 0.00392 0.87883 67 C 5 py Val( 2p) 0.93278 -0.06731 68 C 5 py Ryd( 3p) 0.00374 0.75231 69 C 5 pz Val( 2p) 1.02098 -0.10163 70 C 5 pz Ryd( 3p) 0.00445 0.93181 71 C 5 dxy Ryd( 3d) 0.00117 2.23398 72 C 5 dxz Ryd( 3d) 0.00062 2.25123 73 C 5 dyz Ryd( 3d) 0.00082 2.29191 74 C 5 dx2y2 Ryd( 3d) 0.00126 2.11919 75 C 5 dz2 Ryd( 3d) 0.00099 2.06356 76 C 6 S Cor( 1S) 1.99878 -10.06279 77 C 6 S Val( 2S) 0.88838 -0.16626 78 C 6 S Ryd( 3S) 0.00139 1.12752 79 C 6 S Ryd( 4S) 0.00004 4.26389 80 C 6 px Val( 2p) 1.09539 -0.09739 81 C 6 px Ryd( 3p) 0.00435 1.04015 82 C 6 py Val( 2p) 1.12153 -0.09544 83 C 6 py Ryd( 3p) 0.00358 1.12591 84 C 6 pz Val( 2p) 1.11062 -0.09222 85 C 6 pz Ryd( 3p) 0.00423 0.98306 86 C 6 dxy Ryd( 3d) 0.00071 2.33699 87 C 6 dxz Ryd( 3d) 0.00045 2.22204 88 C 6 dyz Ryd( 3d) 0.00042 2.36469 89 C 6 dx2y2 Ryd( 3d) 0.00037 2.16893 90 C 6 dz2 Ryd( 3d) 0.00070 2.11114 91 C 7 S Cor( 1S) 1.99928 -10.19890 92 C 7 S Val( 2S) 0.75845 -0.14300 93 C 7 S Ryd( 3S) 0.00337 1.61947 94 C 7 S Ryd( 4S) 0.00032 2.93104 95 C 7 px Val( 2p) 0.80059 -0.05947 96 C 7 px Ryd( 3p) 0.00516 0.82456 97 C 7 py Val( 2p) 0.86034 -0.04821 98 C 7 py Ryd( 3p) 0.01019 0.83419 99 C 7 pz Val( 2p) 0.73439 -0.04069 100 C 7 pz Ryd( 3p) 0.01312 0.77730 101 C 7 dxy Ryd( 3d) 0.00166 2.44420 102 C 7 dxz Ryd( 3d) 0.00247 2.40956 103 C 7 dyz Ryd( 3d) 0.00131 2.44988 104 C 7 dx2y2 Ryd( 3d) 0.00189 2.21142 105 C 7 dz2 Ryd( 3d) 0.00263 2.34774 106 O 8 S Cor( 1S) 1.99979 -18.87339 107 O 8 S Val( 2S) 1.70264 -0.88900 108 O 8 S Ryd( 3S) 0.00043 2.18667 109 O 8 S Ryd( 4S) 0.00013 3.41956 110 O 8 px Val( 2p) 1.71433 -0.25330 111 O 8 px Ryd( 3p) 0.00128 1.21328 112 O 8 py Val( 2p) 1.61810 -0.27589 113 O 8 py Ryd( 3p) 0.00056 1.31853 114 O 8 pz Val( 2p) 1.57865 -0.27680 115 O 8 pz Ryd( 3p) 0.00077 1.27061 116 O 8 dxy Ryd( 3d) 0.00236 1.93205 117 O 8 dxz Ryd( 3d) 0.00233 1.94394 118 O 8 dyz Ryd( 3d) 0.00426 2.35774 119 O 8 dx2y2 Ryd( 3d) 0.00230 1.98423 120 O 8 dz2 Ryd( 3d) 0.00385 1.94430 121 O 9 S Cor( 1S) 1.99974 -18.98638 122 O 9 S Val( 2S) 1.62155 -0.89275 123 O 9 S Ryd( 3S) 0.00153 2.03926 124 O 9 S Ryd( 4S) 0.00014 3.60146 125 O 9 px Val( 2p) 1.54546 -0.32315 126 O 9 px Ryd( 3p) 0.00129 1.31045 127 O 9 py Val( 2p) 1.66243 -0.32833 128 O 9 py Ryd( 3p) 0.00155 1.36726 129 O 9 pz Val( 2p) 1.72628 -0.33632 130 O 9 pz Ryd( 3p) 0.00193 1.24595 131 O 9 dxy Ryd( 3d) 0.00094 2.32702 132 O 9 dxz Ryd( 3d) 0.00090 2.50145 133 O 9 dyz Ryd( 3d) 0.00115 2.06223 134 O 9 dx2y2 Ryd( 3d) 0.00068 2.15701 135 O 9 dz2 Ryd( 3d) 0.00146 2.10651 136 C 10 S Cor( 1S) 1.99927 -10.13392 137 C 10 S Val( 2S) 1.03818 -0.26588 138 C 10 S Ryd( 3S) 0.00253 1.24095 139 C 10 S Ryd( 4S) 0.00004 4.24152 140 C 10 px Val( 2p) 0.97795 -0.08740 141 C 10 px Ryd( 3p) 0.00269 0.71074 142 C 10 py Val( 2p) 0.91924 -0.08164 143 C 10 py Ryd( 3p) 0.00206 0.61328 144 C 10 pz Val( 2p) 1.16175 -0.09860 145 C 10 pz Ryd( 3p) 0.00282 0.68730 146 C 10 dxy Ryd( 3d) 0.00202 2.22710 147 C 10 dxz Ryd( 3d) 0.00111 2.23561 148 C 10 dyz Ryd( 3d) 0.00059 1.92272 149 C 10 dx2y2 Ryd( 3d) 0.00111 1.98424 150 C 10 dz2 Ryd( 3d) 0.00142 2.14288 151 C 11 S Cor( 1S) 1.99945 -10.06689 152 C 11 S Val( 2S) 1.11207 -0.27936 153 C 11 S Ryd( 3S) 0.00045 1.22887 154 C 11 S Ryd( 4S) 0.00001 4.21859 155 C 11 px Val( 2p) 1.17230 -0.09612 156 C 11 px Ryd( 3p) 0.00148 0.58626 157 C 11 py Val( 2p) 1.24774 -0.09835 158 C 11 py Ryd( 3p) 0.00168 0.63961 159 C 11 pz Val( 2p) 1.16078 -0.09472 160 C 11 pz Ryd( 3p) 0.00108 0.56411 161 C 11 dxy Ryd( 3d) 0.00109 2.17940 162 C 11 dxz Ryd( 3d) 0.00077 2.19725 163 C 11 dyz Ryd( 3d) 0.00009 1.78626 164 C 11 dx2y2 Ryd( 3d) 0.00028 1.89528 165 C 11 dz2 Ryd( 3d) 0.00096 2.11344 166 H 12 S Val( 1S) 0.75755 0.07022 167 H 12 S Ryd( 2S) 0.00068 0.63302 168 H 13 S Val( 1S) 0.76344 0.07336 169 H 13 S Ryd( 2S) 0.00131 0.63859 170 H 14 S Val( 1S) 0.76315 0.07368 171 H 14 S Ryd( 2S) 0.00130 0.64024 172 H 15 S Val( 1S) 0.77119 0.07431 173 H 15 S Ryd( 2S) 0.00199 0.63146 174 H 16 S Val( 1S) 0.77146 0.07403 175 H 16 S Ryd( 2S) 0.00199 0.63084 176 C 17 S Cor( 1S) 1.99936 -10.07989 177 C 17 S Val( 2S) 1.10369 -0.28639 178 C 17 S Ryd( 3S) 0.00045 1.31887 179 C 17 S Ryd( 4S) 0.00002 4.22614 180 C 17 px Val( 2p) 1.18581 -0.11264 181 C 17 px Ryd( 3p) 0.00122 0.56624 182 C 17 py Val( 2p) 1.26239 -0.11759 183 C 17 py Ryd( 3p) 0.00204 0.68985 184 C 17 pz Val( 2p) 1.14706 -0.10746 185 C 17 pz Ryd( 3p) 0.00101 0.58772 186 C 17 dxy Ryd( 3d) 0.00025 1.94672 187 C 17 dxz Ryd( 3d) 0.00075 2.16011 188 C 17 dyz Ryd( 3d) 0.00100 2.22528 189 C 17 dx2y2 Ryd( 3d) 0.00091 2.17662 190 C 17 dz2 Ryd( 3d) 0.00030 1.86299 191 H 18 S Val( 1S) 0.72760 0.07986 192 H 18 S Ryd( 2S) 0.00088 0.66616 193 H 19 S Val( 1S) 0.73080 0.07102 194 H 19 S Ryd( 2S) 0.00088 0.64779 195 H 20 S Val( 1S) 0.76546 0.05149 196 H 20 S Ryd( 2S) 0.00088 0.64594 197 H 21 S Val( 1S) 0.55813 0.11873 198 H 21 S Ryd( 2S) 0.00246 0.60101 199 O 22 S Cor( 1S) 1.99980 -18.85940 200 O 22 S Val( 2S) 1.69967 -0.87071 201 O 22 S Ryd( 3S) 0.00050 2.27877 202 O 22 S Ryd( 4S) 0.00006 3.44427 203 O 22 px Val( 2p) 1.57249 -0.24506 204 O 22 px Ryd( 3p) 0.00095 1.14043 205 O 22 py Val( 2p) 1.57719 -0.27459 206 O 22 py Ryd( 3p) 0.00053 1.32012 207 O 22 pz Val( 2p) 1.76028 -0.23929 208 O 22 pz Ryd( 3p) 0.00111 1.16677 209 O 22 dxy Ryd( 3d) 0.00430 2.22955 210 O 22 dxz Ryd( 3d) 0.00111 1.88541 211 O 22 dyz Ryd( 3d) 0.00381 1.98967 212 O 22 dx2y2 Ryd( 3d) 0.00464 2.06683 213 O 22 dz2 Ryd( 3d) 0.00153 2.01112 214 H 23 S Val( 1S) 0.56256 0.13141 215 H 23 S Ryd( 2S) 0.00238 0.59351 216 C 24 S Cor( 1S) 1.99899 -10.06861 217 C 24 S Val( 2S) 0.88863 -0.16293 218 C 24 S Ryd( 3S) 0.00129 1.08826 219 C 24 S Ryd( 4S) 0.00006 4.29553 220 C 24 px Val( 2p) 1.03748 -0.08005 221 C 24 px Ryd( 3p) 0.00436 1.03367 222 C 24 py Val( 2p) 1.07092 -0.07563 223 C 24 py Ryd( 3p) 0.00477 1.04048 224 C 24 pz Val( 2p) 1.03492 -0.09310 225 C 24 pz Ryd( 3p) 0.00359 0.87432 226 C 24 dxy Ryd( 3d) 0.00061 2.23763 227 C 24 dxz Ryd( 3d) 0.00059 2.30665 228 C 24 dyz Ryd( 3d) 0.00052 2.22925 229 C 24 dx2y2 Ryd( 3d) 0.00065 2.28140 230 C 24 dz2 Ryd( 3d) 0.00054 2.04203 231 C 25 S Cor( 1S) 1.99903 -10.06143 232 C 25 S Val( 2S) 0.95921 -0.18223 233 C 25 S Ryd( 3S) 0.00063 1.22096 234 C 25 S Ryd( 4S) 0.00004 4.01218 235 C 25 px Val( 2p) 1.09579 -0.08322 236 C 25 px Ryd( 3p) 0.00348 0.93926 237 C 25 py Val( 2p) 1.05358 -0.05958 238 C 25 py Ryd( 3p) 0.00345 0.73279 239 C 25 pz Val( 2p) 1.06980 -0.09942 240 C 25 pz Ryd( 3p) 0.00289 0.83843 241 C 25 dxy Ryd( 3d) 0.00055 2.29708 242 C 25 dxz Ryd( 3d) 0.00070 2.16566 243 C 25 dyz Ryd( 3d) 0.00055 2.20127 244 C 25 dx2y2 Ryd( 3d) 0.00062 2.19428 245 C 25 dz2 Ryd( 3d) 0.00041 1.97205 246 C 26 S Cor( 1S) 1.99911 -10.06653 247 C 26 S Val( 2S) 0.96211 -0.18802 248 C 26 S Ryd( 3S) 0.00062 1.25515 249 C 26 S Ryd( 4S) 0.00004 3.93990 250 C 26 px Val( 2p) 1.03583 -0.07412 251 C 26 px Ryd( 3p) 0.00326 0.66285 252 C 26 py Val( 2p) 1.16775 -0.07929 253 C 26 py Ryd( 3p) 0.00467 1.03542 254 C 26 pz Val( 2p) 1.04607 -0.09320 255 C 26 pz Ryd( 3p) 0.00253 0.72057 256 C 26 dxy Ryd( 3d) 0.00053 2.20989 257 C 26 dxz Ryd( 3d) 0.00043 2.31161 258 C 26 dyz Ryd( 3d) 0.00064 2.09043 259 C 26 dx2y2 Ryd( 3d) 0.00071 2.12814 260 C 26 dz2 Ryd( 3d) 0.00049 1.98388 261 C 27 S Cor( 1S) 1.99901 -10.06647 262 C 27 S Val( 2S) 0.96469 -0.18832 263 C 27 S Ryd( 3S) 0.00071 1.22873 264 C 27 S Ryd( 4S) 0.00005 3.97501 265 C 27 px Val( 2p) 1.12163 -0.09196 266 C 27 px Ryd( 3p) 0.00377 0.93780 267 C 27 py Val( 2p) 1.09585 -0.07489 268 C 27 py Ryd( 3p) 0.00416 0.82662 269 C 27 pz Val( 2p) 1.01724 -0.09508 270 C 27 pz Ryd( 3p) 0.00277 0.70288 271 C 27 dxy Ryd( 3d) 0.00066 2.19664 272 C 27 dxz Ryd( 3d) 0.00048 2.25962 273 C 27 dyz Ryd( 3d) 0.00049 2.21823 274 C 27 dx2y2 Ryd( 3d) 0.00058 2.15470 275 C 27 dz2 Ryd( 3d) 0.00054 2.00203 276 C 28 S Cor( 1S) 1.99875 -10.11065 277 C 28 S Val( 2S) 0.87924 -0.17612 278 C 28 S Ryd( 3S) 0.00110 1.01944 279 C 28 S Ryd( 4S) 0.00007 4.05585 280 C 28 px Val( 2p) 0.98210 -0.09402 281 C 28 px Ryd( 3p) 0.00476 0.91801 282 C 28 py Val( 2p) 1.08385 -0.08726 283 C 28 py Ryd( 3p) 0.00705 1.03498 284 C 28 pz Val( 2p) 0.97764 -0.10888 285 C 28 pz Ryd( 3p) 0.00316 0.81683 286 C 28 dxy Ryd( 3d) 0.00075 2.29968 287 C 28 dxz Ryd( 3d) 0.00102 2.26769 288 C 28 dyz Ryd( 3d) 0.00066 2.23310 289 C 28 dx2y2 Ryd( 3d) 0.00079 2.22584 290 C 28 dz2 Ryd( 3d) 0.00049 2.02012 291 C 29 S Cor( 1S) 1.99894 -10.06242 292 C 29 S Val( 2S) 0.95127 -0.17741 293 C 29 S Ryd( 3S) 0.00075 1.27837 294 C 29 S Ryd( 4S) 0.00005 3.99737 295 C 29 px Val( 2p) 1.02950 -0.08014 296 C 29 px Ryd( 3p) 0.00324 0.74849 297 C 29 py Val( 2p) 1.17860 -0.08845 298 C 29 py Ryd( 3p) 0.00429 1.07796 299 C 29 pz Val( 2p) 1.03278 -0.09782 300 C 29 pz Ryd( 3p) 0.00274 0.78386 301 C 29 dxy Ryd( 3d) 0.00055 2.28506 302 C 29 dxz Ryd( 3d) 0.00039 2.37783 303 C 29 dyz Ryd( 3d) 0.00067 2.14219 304 C 29 dx2y2 Ryd( 3d) 0.00064 2.16009 305 C 29 dz2 Ryd( 3d) 0.00049 2.01890 306 H 30 S Val( 1S) 0.72754 0.09528 307 H 30 S Ryd( 2S) 0.00161 0.68596 308 N 31 S Cor( 1S) 1.99955 -14.42224 309 N 31 S Val( 2S) 1.09216 -0.53147 310 N 31 S Ryd( 3S) 0.00499 1.52141 311 N 31 S Ryd( 4S) 0.00049 3.46782 312 N 31 px Val( 2p) 1.13643 -0.28236 313 N 31 px Ryd( 3p) 0.00912 0.91631 314 N 31 py Val( 2p) 1.03102 -0.26001 315 N 31 py Ryd( 3p) 0.01430 1.07532 316 N 31 pz Val( 2p) 1.17559 -0.29583 317 N 31 pz Ryd( 3p) 0.00563 0.82862 318 N 31 dxy Ryd( 3d) 0.00377 2.33995 319 N 31 dxz Ryd( 3d) 0.00252 2.26870 320 N 31 dyz Ryd( 3d) 0.00368 2.26611 321 N 31 dx2y2 Ryd( 3d) 0.00473 2.26571 322 N 31 dz2 Ryd( 3d) 0.00208 2.01945 323 O 32 S Cor( 1S) 1.99983 -18.96691 324 O 32 S Val( 2S) 1.74930 -0.89415 325 O 32 S Ryd( 3S) 0.00244 1.54769 326 O 32 S Ryd( 4S) 0.00010 3.27435 327 O 32 px Val( 2p) 1.42414 -0.26608 328 O 32 px Ryd( 3p) 0.00109 1.07545 329 O 32 py Val( 2p) 1.56748 -0.27120 330 O 32 py Ryd( 3p) 0.00194 1.07644 331 O 32 pz Val( 2p) 1.62926 -0.27643 332 O 32 pz Ryd( 3p) 0.00193 1.02871 333 O 32 dxy Ryd( 3d) 0.00132 2.55392 334 O 32 dxz Ryd( 3d) 0.00134 2.17483 335 O 32 dyz Ryd( 3d) 0.00119 2.03847 336 O 32 dx2y2 Ryd( 3d) 0.00233 2.24313 337 O 32 dz2 Ryd( 3d) 0.00081 2.05374 338 O 33 S Cor( 1S) 1.99983 -18.96693 339 O 33 S Val( 2S) 1.74921 -0.89409 340 O 33 S Ryd( 3S) 0.00244 1.55748 341 O 33 S Ryd( 4S) 0.00010 3.27799 342 O 33 px Val( 2p) 1.74614 -0.28035 343 O 33 px Ryd( 3p) 0.00230 1.05578 344 O 33 py Val( 2p) 1.32110 -0.26015 345 O 33 py Ryd( 3p) 0.00103 1.09881 346 O 33 pz Val( 2p) 1.55324 -0.27311 347 O 33 pz Ryd( 3p) 0.00164 1.04026 348 O 33 dxy Ryd( 3d) 0.00185 2.21855 349 O 33 dxz Ryd( 3d) 0.00057 1.94242 350 O 33 dyz Ryd( 3d) 0.00176 2.48607 351 O 33 dx2y2 Ryd( 3d) 0.00140 2.39866 352 O 33 dz2 Ryd( 3d) 0.00143 2.02825 353 H 34 S Val( 1S) 0.72802 0.09734 354 H 34 S Ryd( 2S) 0.00135 0.58213 355 H 35 S Val( 1S) 0.75145 0.08513 356 H 35 S Ryd( 2S) 0.00076 0.55067 357 H 36 S Val( 1S) 0.73928 0.09805 358 H 36 S Ryd( 2S) 0.00122 0.61109 359 H 37 S Val( 1S) 0.72167 0.09000 360 H 37 S Ryd( 2S) 0.00232 0.65359 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 24 1 low occupancy (<1.9990e) core orbital found on C 28 1 low occupancy (<1.9990e) core orbital found on C 29 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.07202 1.99910 4.05102 0.02190 6.07202 N 2 -0.66807 1.99937 5.65726 0.01144 7.66807 C 3 0.82506 1.99941 3.13282 0.04271 5.17494 N 4 -0.64585 1.99930 5.63660 0.00995 7.64585 C 5 0.27143 1.99896 3.71171 0.01790 5.72857 C 6 -0.23093 1.99878 4.21591 0.01624 6.23093 C 7 0.80481 1.99928 3.15377 0.04214 5.19519 O 8 -0.63178 1.99979 6.61373 0.01827 8.63178 O 9 -0.56703 1.99974 6.55572 0.01158 8.56703 C 10 -0.11279 1.99927 4.09712 0.01640 6.11279 C 11 -0.70022 1.99945 4.69289 0.00789 6.70022 H 12 0.24177 0.00000 0.75755 0.00068 0.75823 H 13 0.23526 0.00000 0.76344 0.00131 0.76474 H 14 0.23555 0.00000 0.76315 0.00130 0.76445 H 15 0.22682 0.00000 0.77119 0.00199 0.77318 H 16 0.22654 0.00000 0.77146 0.00199 0.77346 C 17 -0.70627 1.99936 4.69896 0.00795 6.70627 H 18 0.27153 0.00000 0.72760 0.00088 0.72847 H 19 0.26833 0.00000 0.73080 0.00088 0.73167 H 20 0.23365 0.00000 0.76546 0.00088 0.76635 H 21 0.43941 0.00000 0.55813 0.00246 0.56059 O 22 -0.62798 1.99980 6.60964 0.01854 8.62798 H 23 0.43506 0.00000 0.56256 0.00238 0.56494 C 24 -0.04794 1.99899 4.03196 0.01699 6.04794 C 25 -0.19073 1.99903 4.17839 0.01331 6.19073 C 26 -0.22479 1.99911 4.21175 0.01393 6.22479 C 27 -0.21264 1.99901 4.19941 0.01422 6.21264 C 28 0.05857 1.99875 3.92283 0.01985 5.94143 C 29 -0.20489 1.99894 4.19214 0.01381 6.20489 H 30 0.27085 0.00000 0.72754 0.00161 0.72915 N 31 0.51393 1.99955 4.43520 0.05133 6.48607 O 32 -0.38452 1.99983 6.37019 0.01450 8.38452 O 33 -0.38403 1.99983 6.36968 0.01452 8.38403 H 34 0.27063 0.00000 0.72802 0.00135 0.72937 H 35 0.24779 0.00000 0.75145 0.00076 0.75221 H 36 0.25950 0.00000 0.73928 0.00122 0.74050 H 37 0.27601 0.00000 0.72167 0.00232 0.72399 ======================================================================= * Total * -0.00000 43.98464 115.57797 0.43739 160.00000 Natural Population -------------------------------------------------------- Core 43.98464 ( 99.9651% of 44) Valence 115.57797 ( 99.6362% of 116) Natural Minimal Basis 159.56261 ( 99.7266% of 160) Natural Rydberg Basis 0.43739 ( 0.2734% of 160) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.94)2p( 3.11)3p( 0.02)3d( 0.01) N 2 [core]2S( 1.27)2p( 4.39)3p( 0.01) C 3 [core]2S( 0.71)2p( 2.42)3p( 0.03)3d( 0.01) N 4 [core]2S( 1.27)2p( 4.37)3p( 0.01) C 5 [core]2S( 0.84)2p( 2.87)3p( 0.01) C 6 [core]2S( 0.89)2p( 3.33)3p( 0.01) C 7 [core]2S( 0.76)2p( 2.40)3p( 0.03)3d( 0.01) O 8 [core]2S( 1.70)2p( 4.91)3d( 0.02) O 9 [core]2S( 1.62)2p( 4.93)3d( 0.01) C 10 [core]2S( 1.04)2p( 3.06)3p( 0.01)3d( 0.01) C 11 [core]2S( 1.11)2p( 3.58) H 12 1S( 0.76) H 13 1S( 0.76) H 14 1S( 0.76) H 15 1S( 0.77) H 16 1S( 0.77) C 17 [core]2S( 1.10)2p( 3.60) H 18 1S( 0.73) H 19 1S( 0.73) H 20 1S( 0.77) H 21 1S( 0.56) O 22 [core]2S( 1.70)2p( 4.91)3d( 0.02) H 23 1S( 0.56) C 24 [core]2S( 0.89)2p( 3.14)3p( 0.01) C 25 [core]2S( 0.96)2p( 3.22)3p( 0.01) C 26 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 27 [core]2S( 0.96)2p( 3.23)3p( 0.01) C 28 [core]2S( 0.88)2p( 3.04)3p( 0.01) C 29 [core]2S( 0.95)2p( 3.24)3p( 0.01) H 30 1S( 0.73) N 31 [core]2S( 1.09)2p( 3.34)3p( 0.03)3d( 0.02) O 32 [core]2S( 1.75)2p( 4.62)3d( 0.01) O 33 [core]2S( 1.75)2p( 4.62)3d( 0.01) H 34 1S( 0.73) H 35 1S( 0.75) H 36 1S( 0.74) H 37 1S( 0.72) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 152.57848 7.42152 22 44 0 14 17 10 0.61 2(2) 1.90 152.57848 7.42152 22 44 0 14 17 10 0.61 3(1) 1.80 153.88158 6.11842 22 44 0 14 5 8 0.65 4(2) 1.80 154.19777 5.80223 22 42 0 16 6 8 0.50 5(3) 1.80 154.19765 5.80235 22 42 0 16 6 8 0.50 6(4) 1.80 154.19777 5.80223 22 42 0 16 6 8 0.50 7(1) 1.70 154.20137 5.79863 22 42 0 16 5 8 0.50 8(2) 1.70 154.20125 5.79875 22 42 0 16 5 8 0.50 9(3) 1.70 154.20137 5.79863 22 42 0 16 5 8 0.50 10(1) 1.60 156.04841 3.95159 22 45 0 13 1 8 0.50 11(2) 1.60 156.04829 3.95171 22 45 0 13 1 8 0.50 12(3) 1.60 156.04841 3.95159 22 45 0 13 1 8 0.50 13(1) 1.50 155.57783 4.42217 22 44 0 14 1 8 0.65 14(2) 1.50 155.57783 4.42217 22 44 0 14 1 8 0.65 15(1) 1.60 156.04841 3.95159 22 45 0 13 1 8 0.50 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 24 1 low occupancy (<1.9990e) core orbital found on C 28 1 low occupancy (<1.9990e) core orbital found on C 29 -------------------------------------------------------- Core 43.98465 ( 99.965% of 44) Valence Lewis 112.06377 ( 96.607% of 116) ================== ============================ Total Lewis 156.04841 ( 97.530% of 160) ----------------------------------------------------- Valence non-Lewis 3.63439 ( 2.271% of 160) Rydberg non-Lewis 0.31719 ( 0.198% of 160) ================== ============================ Total non-Lewis 3.95159 ( 2.470% of 160) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98288) BD ( 1) C 1 - N 2 ( 38.64%) 0.6216* C 1 s( 21.77%)p 3.59( 78.10%)d 0.01( 0.13%) -0.0000 0.4659 -0.0254 -0.0008 -0.2853 -0.0021 0.8273 0.0249 -0.1137 -0.0405 -0.0183 0.0023 -0.0062 -0.0247 -0.0166 ( 61.36%) 0.7833* N 2 s( 35.33%)p 1.83( 64.63%)d 0.00( 0.03%) -0.0001 0.5944 0.0003 0.0012 0.2466 -0.0054 -0.7540 -0.0019 0.1289 -0.0170 -0.0056 0.0065 -0.0058 -0.0144 -0.0021 2. (1.95786) BD ( 1) C 1 - C 6 ( 50.43%) 0.7101* C 1 s( 26.71%)p 2.74( 73.24%)d 0.00( 0.05%) 0.0002 0.5168 0.0016 0.0012 0.6192 0.0106 0.0033 -0.0007 0.5905 -0.0165 0.0013 0.0185 0.0020 0.0098 0.0058 ( 49.57%) 0.7041* C 6 s( 30.06%)p 2.33( 69.91%)d 0.00( 0.03%) -0.0001 0.5482 0.0092 -0.0016 -0.6157 0.0161 0.0230 -0.0045 -0.5649 0.0004 -0.0031 0.0167 0.0018 0.0075 0.0015 3. (1.97033) BD ( 1) C 1 - C 24 ( 49.56%) 0.7040* C 1 s( 27.37%)p 2.65( 72.58%)d 0.00( 0.05%) 0.0001 0.5231 -0.0037 0.0008 -0.6570 -0.0063 -0.4892 -0.0024 0.2338 -0.0106 0.0175 -0.0079 -0.0066 0.0053 -0.0078 ( 50.44%) 0.7102* C 24 s( 31.17%)p 2.21( 68.80%)d 0.00( 0.03%) 0.0001 0.5582 0.0095 -0.0018 0.6152 -0.0187 0.5157 -0.0157 -0.2074 -0.0038 0.0144 -0.0068 -0.0035 0.0020 -0.0074 4. (1.97132) BD ( 1) C 1 - H 37 ( 64.12%) 0.8007* C 1 s( 24.11%)p 3.15( 75.83%)d 0.00( 0.06%) 0.0002 -0.4908 -0.0148 0.0010 -0.3199 0.0028 0.2703 -0.0250 0.7629 -0.0129 0.0058 0.0135 -0.0120 -0.0015 -0.0166 ( 35.88%) 0.5990* H 37 s(100.00%) -1.0000 -0.0058 5. (1.98862) BD ( 1) N 2 - C 3 ( 62.08%) 0.7879* N 2 s( 35.57%)p 1.81( 64.40%)d 0.00( 0.04%) -0.0000 0.5964 -0.0045 0.0014 0.0214 -0.0051 0.5731 0.0177 0.5610 0.0001 -0.0036 0.0009 0.0153 -0.0083 0.0080 ( 37.92%) 0.6158* C 3 s( 33.77%)p 1.96( 66.11%)d 0.00( 0.12%) -0.0001 0.5810 0.0091 0.0005 -0.0524 -0.0130 -0.5789 0.0072 -0.5674 -0.0343 0.0035 -0.0044 0.0292 -0.0166 0.0028 6. (1.98155) BD ( 1) N 2 - H 23 ( 72.12%) 0.8492* N 2 s( 26.98%)p 2.71( 72.98%)d 0.00( 0.05%) -0.0003 0.5194 -0.0004 -0.0020 -0.5297 0.0012 0.1240 0.0017 -0.6585 -0.0126 -0.0065 0.0194 -0.0026 0.0067 0.0025 ( 27.88%) 0.5280* H 23 s(100.00%) 1.0000 -0.0067 7. (1.98574) BD ( 1) C 3 - N 4 ( 36.69%) 0.6057* C 3 s( 30.92%)p 2.23( 68.95%)d 0.00( 0.13%) -0.0001 0.5559 0.0139 0.0002 0.4680 0.0003 -0.1432 0.0242 0.6699 0.0247 -0.0069 0.0266 -0.0154 0.0112 0.0141 ( 63.31%) 0.7957* N 4 s( 33.84%)p 1.95( 66.12%)d 0.00( 0.03%) -0.0001 0.5818 0.0011 0.0013 -0.4574 -0.0064 0.1556 0.0162 -0.6538 0.0036 -0.0051 0.0135 -0.0020 0.0013 0.0103 8. (1.99386) BD ( 1) C 3 - O 22 ( 35.23%) 0.5935* C 3 s( 33.28%)p 2.00( 66.63%)d 0.00( 0.09%) 0.0003 -0.5766 0.0203 0.0030 0.5568 0.0144 -0.5938 -0.0437 -0.0370 0.0099 0.0240 0.0042 0.0006 0.0050 0.0167 ( 64.77%) 0.8048* O 22 s( 37.98%)p 1.62( 61.67%)d 0.01( 0.36%) -0.0000 -0.6161 0.0119 0.0023 -0.1655 0.0035 0.7478 -0.0099 -0.1729 0.0014 0.0345 -0.0048 0.0145 0.0369 0.0283 9. (1.98842) BD ( 2) C 3 - O 22 ( 29.44%) 0.5426* C 3 s( 1.83%)p53.43( 97.97%)d 0.11( 0.20%) -0.0002 0.1351 -0.0084 -0.0015 0.6815 -0.0416 0.5375 -0.0095 -0.4734 0.0174 0.0189 0.0083 -0.0209 -0.0334 -0.0020 ( 70.56%) 0.8400* O 22 s( 2.16%)p45.08( 97.51%)d 0.15( 0.32%) 0.0000 0.1470 -0.0030 -0.0006 0.8520 -0.0087 0.2046 -0.0013 -0.4553 0.0034 -0.0382 -0.0079 0.0234 0.0320 -0.0115 10. (1.98504) BD ( 1) N 4 - C 5 ( 61.52%) 0.7843* N 4 s( 37.62%)p 1.66( 62.34%)d 0.00( 0.03%) 0.0001 -0.6133 0.0068 -0.0010 -0.4824 -0.0059 0.6220 -0.0038 -0.0604 -0.0124 0.0161 -0.0030 -0.0030 0.0032 0.0062 ( 38.48%) 0.6203* C 5 s( 26.95%)p 2.71( 72.94%)d 0.00( 0.12%) 0.0001 -0.5188 0.0188 0.0015 0.5446 0.0146 -0.6540 -0.0323 0.0598 -0.0150 0.0288 -0.0045 0.0039 0.0052 0.0164 11. (1.98401) BD ( 1) N 4 - H 21 ( 72.40%) 0.8509* N 4 s( 27.39%)p 2.65( 72.56%)d 0.00( 0.04%) -0.0003 0.5234 0.0001 -0.0021 0.0893 -0.0064 0.6395 0.0032 0.5556 0.0033 0.0015 0.0056 0.0165 -0.0113 -0.0001 ( 27.60%) 0.5254* H 21 s(100.00%) 1.0000 0.0072 12. (1.97395) BD ( 1) C 5 - C 6 ( 50.13%) 0.7080* C 5 s( 39.44%)p 1.53( 60.53%)d 0.00( 0.04%) -0.0001 0.6280 0.0030 0.0031 -0.0609 0.0061 -0.5943 0.0040 -0.4983 0.0096 0.0034 0.0036 0.0159 -0.0074 0.0043 ( 49.87%) 0.7062* C 6 s( 37.48%)p 1.67( 62.48%)d 0.00( 0.04%) -0.0001 0.6121 -0.0148 0.0012 0.0716 0.0088 0.5732 0.0061 0.5392 0.0137 0.0005 0.0024 0.0162 -0.0089 0.0024 13. (1.84454) BD ( 2) C 5 - C 6 ( 41.43%) 0.6437* C 5 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.08%) -0.0001 -0.0072 -0.0010 -0.0000 -0.6314 0.0034 -0.4635 0.0064 0.6209 -0.0067 0.0143 0.0085 -0.0023 -0.0071 -0.0222 ( 58.57%) 0.7653* C 6 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 -0.0088 0.0024 0.0003 -0.5985 0.0029 -0.5025 0.0028 0.6235 0.0012 -0.0098 -0.0050 0.0001 0.0009 0.0154 14. (1.97984) BD ( 1) C 5 - C 17 ( 51.62%) 0.7185* C 5 s( 33.56%)p 1.98( 66.41%)d 0.00( 0.03%) -0.0003 0.5792 0.0082 -0.0021 0.5471 -0.0139 0.0516 0.0007 0.6015 -0.0135 0.0032 0.0145 0.0046 0.0056 0.0076 ( 48.38%) 0.6956* C 17 s( 27.21%)p 2.67( 72.73%)d 0.00( 0.05%) 0.0004 0.5215 -0.0129 0.0015 -0.5589 -0.0098 -0.0685 0.0039 -0.6404 -0.0055 0.0018 0.0197 0.0014 0.0091 0.0080 15. (1.97123) BD ( 1) C 6 - C 7 ( 52.35%) 0.7235* C 6 s( 32.40%)p 2.08( 67.55%)d 0.00( 0.04%) -0.0002 0.5692 0.0011 0.0002 0.5069 0.0026 -0.6464 0.0015 -0.0263 -0.0002 -0.0179 0.0002 0.0013 -0.0039 -0.0104 ( 47.65%) 0.6903* C 7 s( 39.38%)p 1.54( 60.57%)d 0.00( 0.05%) -0.0001 0.6271 0.0234 0.0059 -0.4760 0.0188 0.6119 -0.0201 0.0634 0.0005 -0.0148 -0.0097 0.0017 -0.0078 -0.0110 16. (1.99604) BD ( 1) C 7 - O 8 ( 34.42%) 0.5867* C 7 s( 33.06%)p 2.02( 66.83%)d 0.00( 0.11%) -0.0001 0.5744 -0.0258 -0.0050 -0.0776 -0.0075 -0.5915 -0.0422 -0.5555 -0.0453 0.0078 -0.0007 0.0269 -0.0153 0.0080 ( 65.58%) 0.8098* O 8 s( 41.24%)p 1.42( 58.40%)d 0.01( 0.36%) 0.0000 0.6421 -0.0100 -0.0005 0.0658 0.0028 0.5229 0.0059 0.5532 0.0086 0.0079 0.0059 0.0512 -0.0248 0.0164 17. (1.98098) BD ( 2) C 7 - O 8 ( 29.55%) 0.5436* C 7 s( 0.02%)p99.99( 99.79%)d12.42( 0.20%) -0.0000 0.0126 -0.0004 -0.0002 0.5946 -0.0143 0.5135 -0.0136 -0.6165 0.0129 -0.0209 -0.0158 0.0022 0.0122 0.0338 ( 70.45%) 0.8393* O 8 s( 0.02%)p99.99( 99.67%)d15.78( 0.31%) -0.0000 0.0141 -0.0010 -0.0000 0.5963 0.0051 0.5364 0.0052 -0.5943 -0.0060 0.0265 0.0205 -0.0020 -0.0182 -0.0411 18. (1.99166) BD ( 1) C 7 - O 9 ( 31.09%) 0.5576* C 7 s( 27.52%)p 2.63( 72.23%)d 0.01( 0.25%) -0.0002 0.5245 -0.0067 -0.0070 0.6404 0.0157 -0.0947 0.0146 0.5495 0.0293 -0.0005 0.0417 -0.0065 0.0247 0.0101 ( 68.91%) 0.8301* O 9 s( 32.62%)p 2.06( 67.31%)d 0.00( 0.06%) -0.0000 0.5711 -0.0064 -0.0010 -0.6011 -0.0060 0.0430 0.0046 -0.5566 -0.0019 0.0035 0.0211 0.0056 0.0080 0.0088 19. (1.98854) BD ( 1) O 9 - C 10 ( 69.46%) 0.8334* O 9 s( 28.46%)p 2.51( 71.48%)d 0.00( 0.06%) -0.0001 0.5335 -0.0057 0.0000 0.5171 0.0069 -0.6658 0.0061 -0.0628 0.0120 -0.0150 -0.0029 0.0140 -0.0117 -0.0073 ( 30.54%) 0.5526* C 10 s( 18.79%)p 4.31( 80.94%)d 0.01( 0.27%) 0.0001 0.4325 -0.0286 -0.0032 -0.5633 -0.0053 0.6992 0.0281 0.0450 0.0190 -0.0434 -0.0031 0.0042 -0.0101 -0.0255 20. (1.99185) BD ( 1) C 10 - C 11 ( 50.10%) 0.7078* C 10 s( 29.38%)p 2.40( 70.57%)d 0.00( 0.05%) 0.0000 0.5416 -0.0216 0.0014 0.5588 0.0007 0.0749 0.0019 0.6228 0.0024 0.0054 0.0173 0.0034 0.0075 0.0087 ( 49.90%) 0.7064* C 11 s( 27.79%)p 2.60( 72.16%)d 0.00( 0.04%) 0.0003 0.5270 -0.0143 0.0011 -0.5747 -0.0084 -0.0567 -0.0029 -0.6229 -0.0109 0.0014 0.0183 0.0017 0.0084 0.0063 21. (1.98720) BD ( 1) C 10 - H 15 ( 61.82%) 0.7862* C 10 s( 26.00%)p 2.84( 73.92%)d 0.00( 0.07%) -0.0000 0.5097 0.0154 0.0001 -0.4827 0.0110 -0.7073 0.0014 0.0756 -0.0081 0.0227 -0.0023 -0.0034 -0.0081 -0.0120 ( 38.18%) 0.6179* H 15 s(100.00%) 1.0000 0.0046 22. (1.98709) BD ( 1) C 10 - H 16 ( 61.80%) 0.7861* C 10 s( 25.98%)p 2.85( 73.95%)d 0.00( 0.07%) 0.0000 -0.5095 -0.0154 -0.0001 -0.3679 0.0038 -0.0330 0.0114 0.7764 -0.0064 -0.0024 0.0177 0.0016 -0.0045 -0.0200 ( 38.20%) 0.6181* H 16 s(100.00%) -1.0000 -0.0046 23. (1.98310) BD ( 1) C 11 - H 12 ( 61.93%) 0.7870* C 11 s( 23.81%)p 3.20( 76.13%)d 0.00( 0.06%) -0.0000 0.4880 0.0037 -0.0004 0.5529 0.0043 -0.6738 0.0081 -0.0365 0.0114 -0.0207 -0.0023 0.0030 -0.0056 -0.0122 ( 38.07%) 0.6170* H 12 s(100.00%) 1.0000 -0.0001 24. (1.98973) BD ( 1) C 11 - H 13 ( 61.87%) 0.7866* C 11 s( 24.20%)p 3.13( 75.74%)d 0.00( 0.06%) 0.0000 0.4919 0.0039 -0.0003 0.4581 0.0043 0.7361 -0.0069 -0.0741 0.0119 0.0186 -0.0024 -0.0042 -0.0095 -0.0122 ( 38.13%) 0.6175* H 13 s(100.00%) 1.0000 0.0015 25. (1.98973) BD ( 1) C 11 - H 14 ( 61.89%) 0.7867* C 11 s( 24.21%)p 3.13( 75.73%)d 0.00( 0.06%) 0.0000 0.4920 0.0040 -0.0003 -0.3912 0.0142 -0.0069 0.0016 0.7772 0.0019 -0.0000 -0.0178 -0.0009 0.0048 0.0164 ( 38.11%) 0.6173* H 14 s(100.00%) 1.0000 0.0015 26. (1.97846) BD ( 1) C 17 - H 18 ( 63.45%) 0.7966* C 17 s( 24.65%)p 3.05( 75.30%)d 0.00( 0.05%) 0.0000 -0.4965 -0.0030 0.0002 0.0102 -0.0078 0.7164 -0.0098 -0.4894 -0.0083 -0.0016 0.0010 0.0184 0.0139 0.0024 ( 36.55%) 0.6045* H 18 s(100.00%) -1.0000 -0.0011 27. (1.97356) BD ( 1) C 17 - H 19 ( 63.20%) 0.7950* C 17 s( 24.05%)p 3.16( 75.90%)d 0.00( 0.06%) -0.0001 0.4904 0.0036 -0.0002 0.8041 0.0037 0.1132 0.0018 -0.3151 0.0141 0.0046 -0.0154 -0.0028 0.0160 -0.0053 ( 36.80%) 0.6066* H 19 s(100.00%) 1.0000 0.0010 28. (1.98759) BD ( 1) C 17 - H 20 ( 61.68%) 0.7854* C 17 s( 24.08%)p 3.15( 75.86%)d 0.00( 0.06%) -0.0001 0.4907 0.0028 -0.0007 -0.1997 0.0156 0.6844 -0.0085 0.4999 0.0113 -0.0096 -0.0057 0.0185 -0.0119 -0.0022 ( 38.32%) 0.6190* H 20 s(100.00%) 1.0000 0.0007 29. (1.97595) BD ( 1) C 24 - C 25 ( 50.95%) 0.7138* C 24 s( 34.81%)p 1.87( 65.15%)d 0.00( 0.04%) -0.0001 0.5900 -0.0062 0.0007 -0.0380 0.0114 -0.7303 -0.0079 -0.3411 -0.0133 0.0031 0.0003 0.0122 -0.0135 -0.0055 ( 49.05%) 0.7003* C 25 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) 0.0000 0.5904 -0.0054 0.0022 0.0638 0.0171 0.7345 0.0112 0.3271 -0.0084 0.0014 -0.0010 0.0141 -0.0140 -0.0046 30. (1.97134) BD ( 1) C 24 - C 29 ( 50.20%) 0.7085* C 24 s( 34.00%)p 1.94( 65.96%)d 0.00( 0.04%) -0.0001 0.5831 -0.0075 0.0011 -0.5478 -0.0016 0.2433 0.0158 0.5477 0.0094 -0.0053 -0.0168 0.0062 0.0066 0.0030 ( 49.80%) 0.7057* C 29 s( 35.59%)p 1.81( 64.37%)d 0.00( 0.04%) -0.0001 0.5965 -0.0077 0.0010 0.5597 0.0119 -0.2063 0.0174 -0.5362 -0.0006 -0.0066 -0.0151 0.0088 0.0040 0.0029 31. (1.63520) BD ( 2) C 24 - C 29 ( 51.69%) 0.7190* C 24 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0031 -0.0017 0.0000 0.5648 -0.0031 -0.3751 0.0003 0.7348 -0.0027 0.0034 -0.0067 -0.0069 -0.0104 0.0130 ( 48.31%) 0.6951* C 29 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0004 -0.0004 -0.0000 0.5672 0.0005 -0.3718 -0.0023 0.7346 0.0022 -0.0115 -0.0026 -0.0064 -0.0022 -0.0169 32. (1.98017) BD ( 1) C 25 - C 26 ( 50.12%) 0.7079* C 25 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) -0.0001 0.5928 -0.0110 -0.0002 -0.5886 0.0019 -0.5120 -0.0328 0.1950 -0.0176 0.0150 -0.0087 -0.0053 0.0043 -0.0075 ( 49.88%) 0.7063* C 26 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0000 0.5932 -0.0075 0.0009 0.6003 0.0233 0.4919 -0.0132 -0.2097 -0.0248 0.0168 -0.0060 -0.0038 0.0004 -0.0090 33. (1.62843) BD ( 2) C 25 - C 26 ( 48.32%) 0.6951* C 25 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 -0.0062 -0.0020 -0.0004 0.5623 -0.0017 -0.3725 0.0019 0.7379 -0.0039 0.0048 -0.0067 -0.0067 -0.0112 0.0150 ( 51.68%) 0.7189* C 26 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 -0.0008 -0.0002 0.5643 -0.0055 -0.3752 0.0045 0.7350 -0.0084 0.0078 0.0076 0.0125 0.0112 0.0045 34. (1.98067) BD ( 1) C 25 - H 36 ( 63.11%) 0.7944* C 25 s( 29.94%)p 2.34( 70.01%)d 0.00( 0.05%) 0.0004 -0.5470 -0.0128 0.0014 -0.5762 0.0121 0.2415 0.0026 0.5563 -0.0113 0.0069 0.0185 -0.0074 -0.0073 -0.0034 ( 36.89%) 0.6073* H 36 s(100.00%) -1.0000 -0.0027 35. (1.97646) BD ( 1) C 26 - C 27 ( 49.54%) 0.7038* C 26 s( 34.89%)p 1.86( 65.07%)d 0.00( 0.04%) 0.0000 0.5906 -0.0083 0.0008 -0.5636 -0.0263 0.2058 -0.0253 0.5379 0.0073 -0.0069 -0.0164 0.0086 0.0051 0.0030 ( 50.46%) 0.7104* C 27 s( 35.55%)p 1.81( 64.42%)d 0.00( 0.04%) -0.0002 0.5961 -0.0106 -0.0004 0.5409 -0.0066 -0.2398 -0.0338 -0.5410 -0.0121 -0.0032 -0.0167 0.0040 0.0082 0.0022 36. (1.98202) BD ( 1) C 26 - H 35 ( 62.46%) 0.7903* C 26 s( 29.87%)p 2.35( 70.08%)d 0.00( 0.05%) 0.0003 -0.5464 -0.0123 0.0014 0.0423 -0.0010 0.7573 -0.0138 0.3539 -0.0067 -0.0023 -0.0002 -0.0151 0.0157 0.0054 ( 37.54%) 0.6127* H 35 s(100.00%) -1.0000 -0.0015 37. (1.97643) BD ( 1) C 27 - C 28 ( 48.83%) 0.6988* C 27 s( 33.53%)p 1.98( 66.43%)d 0.00( 0.05%) -0.0000 0.5790 -0.0078 0.0021 0.0368 -0.0185 0.7356 0.0049 0.3482 0.0168 0.0036 -0.0003 0.0141 -0.0151 -0.0060 ( 51.17%) 0.7153* C 28 s( 37.83%)p 1.64( 62.13%)d 0.00( 0.03%) -0.0002 0.6151 -0.0018 0.0011 -0.0912 -0.0144 -0.7226 -0.0041 -0.3009 0.0091 0.0046 0.0014 0.0102 -0.0128 -0.0056 38. (1.64367) BD ( 2) C 27 - C 28 ( 45.35%) 0.6734* C 27 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0006 -0.0000 -0.0000 0.5661 0.0008 -0.3759 -0.0003 0.7333 0.0007 0.0074 0.0091 0.0140 0.0136 0.0026 ( 54.65%) 0.7392* C 28 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 0.0009 -0.0000 0.0000 0.5686 -0.0021 -0.3757 0.0017 0.7317 -0.0032 -0.0058 -0.0033 -0.0060 -0.0044 -0.0066 39. (1.97885) BD ( 1) C 27 - H 34 ( 63.65%) 0.7978* C 27 s( 30.89%)p 2.24( 69.06%)d 0.00( 0.05%) 0.0003 -0.5557 -0.0133 0.0014 0.6199 -0.0125 0.5087 -0.0059 -0.2174 0.0067 -0.0164 0.0088 0.0055 -0.0043 0.0082 ( 36.35%) 0.6029* H 34 s(100.00%) -1.0000 -0.0029 40. (1.97501) BD ( 1) C 28 - C 29 ( 50.80%) 0.7127* C 28 s( 37.89%)p 1.64( 62.07%)d 0.00( 0.03%) -0.0002 0.6156 -0.0025 0.0014 0.5632 -0.0066 0.5238 0.0123 -0.1696 0.0113 0.0151 -0.0043 -0.0037 -0.0001 -0.0081 ( 49.20%) 0.7015* C 29 s( 33.90%)p 1.95( 66.05%)d 0.00( 0.05%) -0.0000 0.5821 -0.0112 0.0009 -0.6027 -0.0148 -0.5019 0.0104 0.2116 0.0165 0.0173 -0.0072 -0.0043 0.0014 -0.0090 41. (1.98979) BD ( 1) C 28 - N 31 ( 37.69%) 0.6139* C 28 s( 24.20%)p 3.13( 75.66%)d 0.01( 0.14%) -0.0001 0.4919 -0.0055 -0.0041 -0.5918 0.0000 0.2487 -0.0007 0.5870 -0.0004 -0.0131 -0.0294 0.0122 0.0125 0.0073 ( 62.31%) 0.7894* N 31 s( 36.30%)p 1.75( 63.67%)d 0.00( 0.03%) 0.0001 0.6010 0.0430 -0.0040 0.5416 -0.0205 -0.2256 0.0084 -0.5400 0.0203 -0.0091 -0.0121 0.0039 0.0075 0.0055 42. (1.97677) BD ( 1) C 29 - H 30 ( 63.70%) 0.7981* C 29 s( 30.49%)p 2.28( 69.47%)d 0.00( 0.05%) -0.0003 0.5520 0.0135 -0.0017 0.0314 -0.0045 0.7524 -0.0134 0.3568 -0.0031 0.0002 -0.0011 0.0153 -0.0146 -0.0046 ( 36.30%) 0.6025* H 30 s(100.00%) 1.0000 0.0036 43. (1.99575) BD ( 1) N 31 - O 32 ( 48.57%) 0.6969* N 31 s( 31.79%)p 2.14( 68.11%)d 0.00( 0.10%) -0.0000 0.5631 -0.0280 0.0042 -0.6219 -0.0443 -0.4972 -0.0180 0.2103 0.0241 0.0260 -0.0071 -0.0108 0.0049 -0.0131 ( 51.43%) 0.7171* O 32 s( 25.12%)p 2.97( 74.74%)d 0.01( 0.14%) 0.0000 0.4998 -0.0372 0.0022 0.6345 -0.0126 0.5572 -0.0171 -0.1841 0.0005 0.0306 -0.0088 -0.0111 0.0052 -0.0158 44. (1.99579) BD ( 1) N 31 - O 33 ( 48.57%) 0.6969* N 31 s( 31.80%)p 2.14( 68.09%)d 0.00( 0.10%) -0.0000 0.5632 -0.0280 0.0042 0.0429 -0.0117 0.7390 0.0413 0.3606 0.0319 0.0030 0.0053 0.0202 -0.0234 -0.0068 ( 51.43%) 0.7172* O 33 s( 25.13%)p 2.97( 74.73%)d 0.01( 0.14%) 0.0000 0.4999 -0.0372 0.0022 -0.0972 0.0073 -0.7796 0.0194 -0.3601 0.0050 0.0049 0.0051 0.0241 -0.0268 -0.0082 45. (1.98633) BD ( 2) N 31 - O 33 ( 39.82%) 0.6310* N 31 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0028 -0.0001 0.0001 0.5605 -0.0142 -0.3900 0.0106 0.7282 -0.0184 0.0235 0.0170 0.0269 0.0231 0.0251 ( 60.18%) 0.7758* O 33 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) -0.0000 0.0030 -0.0001 -0.0000 0.5586 -0.0082 -0.4019 0.0060 0.7237 -0.0107 -0.0238 -0.0142 -0.0232 -0.0192 -0.0279 46. (1.99910) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 47. (1.99937) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 48. (1.99941) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 49. (1.99930) CR ( 1) N 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0003 -0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 50. (1.99896) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 51. (1.99878) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 52. (1.99928) CR ( 1) C 7 s(100.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99978) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0001 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 54. (1.99974) CR ( 1) O 9 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 55. (1.99927) CR ( 1) C 10 s(100.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 56. (1.99945) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 0.0000 -0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 57. (1.99936) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 58. (1.99980) CR ( 1) O 22 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 59. (1.99899) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 60. (1.99903) CR ( 1) C 25 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 -0.0001 -0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 61. (1.99911) CR ( 1) C 26 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 62. (1.99901) CR ( 1) C 27 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0001 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 63. (1.99874) CR ( 1) C 28 s(100.00%) 1.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 64. (1.99894) CR ( 1) C 29 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0001 -0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 65. (1.99955) CR ( 1) N 31 s(100.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 66. (1.99983) CR ( 1) O 32 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 67. (1.99983) CR ( 1) O 33 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0001 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 68. (1.73729) LP ( 1) N 2 s( 2.04%)p48.13( 97.94%)d 0.01( 0.02%) 0.0003 0.1426 -0.0033 -0.0001 0.8110 -0.0132 0.2951 -0.0032 -0.4842 0.0041 0.0032 0.0130 0.0014 -0.0060 -0.0055 69. (1.67691) LP ( 1) N 4 s( 1.06%)p93.22( 98.93%)d 0.01( 0.01%) 0.0003 0.1030 -0.0013 0.0002 -0.7415 0.0057 -0.4238 0.0058 0.5097 -0.0015 0.0002 0.0086 0.0019 -0.0045 -0.0032 70. (1.97564) LP ( 1) O 8 s( 58.67%)p 0.70( 41.28%)d 0.00( 0.05%) -0.0004 0.7660 0.0051 0.0002 -0.0506 -0.0008 -0.4589 -0.0011 -0.4468 -0.0019 -0.0011 -0.0021 -0.0188 0.0096 -0.0045 71. (1.85111) LP ( 2) O 8 s( 0.02%)p99.99( 99.74%)d10.42( 0.24%) -0.0001 0.0152 0.0013 -0.0005 -0.7967 0.0082 0.4742 -0.0037 -0.3710 0.0045 -0.0254 -0.0293 0.0036 -0.0199 -0.0224 72. (1.96199) LP ( 1) O 9 s( 38.89%)p 1.57( 61.05%)d 0.00( 0.05%) -0.0002 0.6236 0.0046 -0.0002 0.1115 0.0000 0.5331 -0.0037 0.5603 -0.0032 -0.0080 -0.0015 -0.0182 0.0088 -0.0077 73. (1.80462) LP ( 2) O 9 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0034 0.0002 0.0001 -0.5983 -0.0007 -0.5194 -0.0006 0.6095 0.0006 0.0144 0.0077 0.0026 -0.0020 -0.0242 74. (1.97561) LP ( 1) O 22 s( 59.82%)p 0.67( 40.14%)d 0.00( 0.04%) -0.0004 0.7734 0.0065 0.0012 -0.2965 0.0001 0.5571 0.0009 -0.0554 0.0001 0.0146 -0.0016 0.0028 0.0099 0.0099 75. (1.84306) LP ( 2) O 22 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) -0.0000 0.0036 0.0004 -0.0002 0.3943 0.0035 0.2914 0.0023 0.8700 0.0061 -0.0106 0.0227 -0.0374 0.0224 0.0065 76. (1.98129) LP ( 1) O 32 s( 74.85%)p 0.34( 25.14%)d 0.00( 0.00%) -0.0003 0.8651 0.0099 -0.0009 -0.3826 0.0024 -0.2945 0.0021 0.1353 -0.0007 -0.0049 0.0038 0.0005 -0.0012 0.0026 77. (1.89868) LP ( 2) O 32 s( 0.14%)p99.99( 99.76%)d 0.69( 0.10%) -0.0001 0.0372 0.0035 -0.0019 0.3674 0.0031 -0.6656 -0.0065 -0.6478 -0.0059 -0.0085 -0.0187 -0.0065 0.0211 0.0079 78. (1.44493) LP ( 3) O 32 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0011 -0.0002 0.0000 -0.5600 -0.0008 0.3972 0.0006 -0.7256 -0.0011 -0.0012 -0.0188 -0.0248 -0.0307 0.0157 79. (1.98122) LP ( 1) O 33 s( 74.83%)p 0.34( 25.16%)d 0.00( 0.00%) -0.0003 0.8650 0.0099 -0.0009 0.0174 -0.0004 0.4453 -0.0031 0.2303 -0.0012 -0.0007 0.0016 -0.0051 0.0040 0.0015 80. (1.89804) LP ( 2) O 33 s( 0.15%)p99.99( 99.75%)d 0.64( 0.10%) -0.0001 0.0389 0.0036 -0.0019 0.8226 0.0078 0.1716 0.0021 -0.5398 -0.0049 -0.0230 -0.0109 0.0131 0.0032 0.0119 81. (0.00829) RY*( 1) C 1 s( 0.40%)p99.99( 96.96%)d 6.54( 2.64%) -0.0000 0.0009 0.0635 0.0005 -0.0104 -0.1859 0.0141 0.7327 0.0329 0.6299 -0.0168 -0.0944 0.0937 0.0400 0.0825 82. (0.00341) RY*( 2) C 1 s( 0.10%)p99.99( 98.36%)d14.66( 1.54%) -0.0000 0.0303 -0.0028 -0.0109 -0.0119 0.4642 0.0302 -0.5111 -0.0004 0.7112 0.0328 -0.0765 0.0811 -0.0428 -0.0023 83. (0.00125) RY*( 3) C 1 s( 9.72%)p 2.16( 21.00%)d 7.13( 69.28%) 0.0000 -0.0055 0.3088 0.0421 -0.0200 0.4065 -0.0029 0.1364 0.0049 -0.1603 -0.5609 0.0593 0.4510 0.4080 -0.0694 84. (0.00121) RY*( 4) C 1 s( 2.17%)p31.49( 68.42%)d13.54( 29.41%) -0.0000 0.0149 0.1465 -0.0051 -0.0076 -0.6948 0.0152 -0.4045 0.0056 0.1938 -0.4380 0.0492 0.0451 0.1777 0.2573 85. (0.00082) RY*( 5) C 1 s( 9.73%)p 0.63( 6.13%)d 8.65( 84.14%) -0.0000 -0.0040 0.3117 0.0128 -0.0056 0.2188 -0.0139 0.0882 0.0156 -0.0720 -0.4041 -0.1633 -0.3402 -0.5974 0.4228 86. (0.00039) RY*( 6) C 1 s( 69.60%)p 0.01( 0.44%)d 0.43( 29.96%) 0.0000 0.0071 0.8324 -0.0547 -0.0107 -0.0173 0.0352 -0.0513 -0.0030 -0.0097 0.4606 0.0254 -0.1720 0.2340 0.0496 87. (0.00028) RY*( 7) C 1 s( 5.40%)p 0.86( 4.62%)d16.66( 89.98%) -0.0000 -0.0006 0.2310 0.0250 0.0026 -0.1966 -0.0034 -0.0697 0.0099 -0.0508 0.1517 -0.0665 0.7100 -0.5769 -0.1884 88. (0.00022) RY*( 8) C 1 s( 1.38%)p 1.13( 1.56%)d70.14( 97.05%) -0.0000 0.0012 0.1170 -0.0125 0.0204 -0.1160 -0.0049 -0.0377 0.0079 0.0158 -0.2143 -0.6571 -0.2506 0.0143 -0.6556 89. (0.00005) RY*( 9) C 1 s( 25.40%)p 0.07( 1.83%)d 2.87( 72.77%) 90. (0.00002) RY*(10) C 1 s( 76.13%)p 0.01( 0.93%)d 0.30( 22.95%) 91. (0.00364) RY*( 1) N 2 s( 1.07%)p90.09( 96.11%)d 2.64( 2.82%) -0.0000 0.0014 0.1032 0.0034 -0.0152 -0.9165 -0.0021 -0.2163 0.0021 0.2723 0.1320 -0.0497 -0.0567 -0.0711 -0.0058 92. (0.00175) RY*( 2) N 2 s( 15.46%)p 4.79( 74.07%)d 0.68( 10.47%) -0.0000 -0.0150 0.3920 -0.0273 0.0018 -0.2541 0.0041 0.3341 -0.0051 -0.7513 0.0309 -0.1638 0.2604 -0.0846 -0.0436 93. (0.00139) RY*( 3) N 2 s( 64.77%)p 0.35( 22.94%)d 0.19( 12.29%) 0.0000 0.0057 0.8048 0.0073 0.0054 0.1253 -0.0041 0.2735 0.0008 0.3726 0.0080 0.1730 -0.1709 0.1621 0.1934 94. (0.00069) RY*( 4) N 2 s( 9.97%)p 7.56( 75.35%)d 1.47( 14.68%) 0.0000 0.0078 0.3155 0.0070 0.0027 0.1737 0.0082 -0.8259 0.0066 -0.2028 0.1765 -0.0038 0.2179 0.0915 0.2446 95. (0.00028) RY*( 5) N 2 s( 0.12%)p19.39( 2.24%)d99.99( 97.65%) 0.0000 0.0021 -0.0198 0.0275 0.0079 -0.1098 -0.0061 -0.0219 -0.0063 0.0984 -0.7501 -0.3246 0.2945 0.4105 0.2309 96. (0.00010) RY*( 6) N 2 s( 2.38%)p 7.01( 16.70%)d33.97( 80.92%) -0.0000 -0.0044 0.1164 0.1013 0.0019 -0.0493 0.0187 -0.2447 0.0139 -0.3227 -0.4455 0.1330 -0.7330 0.0003 -0.2363 97. (0.00005) RY*( 7) N 2 s( 9.41%)p 0.61( 5.78%)d 9.02( 84.81%) 98. (0.00004) RY*( 8) N 2 s( 41.18%)p 0.02( 0.77%)d 1.41( 58.06%) 99. (0.00002) RY*( 9) N 2 s( 46.08%)p 0.03( 1.25%)d 1.14( 52.67%) 100. (0.00002) RY*(10) N 2 s( 9.66%)p 0.50( 4.84%)d 8.85( 85.50%) 101. (0.01769) RY*( 1) C 3 s( 9.90%)p 8.97( 88.79%)d 0.13( 1.31%) 0.0000 0.0425 0.3098 -0.0340 -0.0093 0.4187 0.0269 -0.8434 0.0046 -0.0227 -0.0590 -0.0199 0.0101 -0.0601 -0.0743 102. (0.01171) RY*( 2) C 3 s( 0.48%)p99.99( 78.53%)d43.38( 20.98%) 0.0000 0.0090 0.0679 -0.0123 -0.0244 0.3088 -0.0152 0.1364 -0.0517 0.8172 -0.1122 0.2073 -0.3307 0.2047 0.0547 103. (0.00443) RY*( 3) C 3 s( 0.20%)p57.33( 11.72%)d99.99( 88.07%) -0.0000 0.0003 0.0447 0.0067 -0.0474 -0.2830 -0.0223 -0.1306 0.0241 0.1296 0.5452 0.2647 -0.3864 -0.6023 -0.0376 104. (0.00189) RY*( 4) C 3 s( 5.98%)p 1.54( 9.21%)d14.19( 84.81%) -0.0000 -0.0028 0.2400 0.0466 -0.0104 -0.2441 -0.0021 -0.0356 0.0082 0.1763 -0.3096 -0.5461 -0.0955 -0.3157 0.5875 105. (0.00181) RY*( 5) C 3 s( 0.50%)p41.75( 20.96%)d99.99( 78.54%) 0.0000 -0.0022 0.0637 0.0309 -0.0067 -0.0566 0.0004 -0.0492 -0.0183 -0.4512 -0.1825 0.3129 -0.6606 0.3199 0.3398 106. (0.00120) RY*( 6) C 3 s( 62.93%)p 0.10( 6.38%)d 0.49( 30.69%) 0.0000 -0.0095 0.7900 0.0710 -0.0081 0.0104 0.0317 0.2439 -0.0095 -0.0550 0.2834 0.2489 0.3155 0.1391 0.2140 107. (0.00045) RY*( 7) C 3 s( 61.10%)p 0.04( 2.74%)d 0.59( 36.16%) -0.0000 -0.0051 0.2495 0.7408 0.0103 0.0396 -0.0070 0.1456 -0.0010 -0.0669 -0.1788 -0.1877 -0.2416 -0.0980 -0.4758 108. (0.00028) RY*( 8) C 3 s( 8.03%)p 8.72( 70.03%)d 2.73( 21.93%) -0.0000 0.0076 -0.0452 0.2797 -0.0219 -0.6834 -0.0069 -0.4030 0.0060 0.2652 0.0048 0.1200 0.1630 0.4216 -0.0249 109. (0.00021) RY*( 9) C 3 s( 46.08%)p 0.26( 11.97%)d 0.91( 41.95%) 0.0000 0.0164 -0.3682 0.5700 -0.0020 0.3400 0.0154 -0.0610 -0.0019 -0.0122 0.4009 -0.0296 0.1315 0.0646 0.4863 110. (0.00001) RY*(10) C 3 s( 4.99%)p 0.00( 0.00%)d19.05( 95.01%) 111. (0.00276) RY*( 1) N 4 s( 1.04%)p86.00( 89.80%)d 8.76( 9.15%) -0.0000 -0.0114 0.1015 0.0029 0.0049 0.4872 0.0091 0.6555 0.0070 0.4804 -0.0330 0.0993 -0.1667 0.2239 0.0513 112. (0.00191) RY*( 2) N 4 s( 0.32%)p99.99( 89.61%)d31.51( 10.07%) 0.0000 0.0084 0.0536 0.0160 0.0028 0.5694 0.0018 0.1553 -0.0026 -0.7401 -0.0673 -0.1979 0.2092 0.0867 0.0755 113. (0.00128) RY*( 3) N 4 s( 55.95%)p 0.72( 40.44%)d 0.06( 3.60%) 0.0000 -0.0021 0.7480 -0.0097 0.0076 -0.4531 -0.0120 0.4092 0.0039 -0.1776 0.0915 -0.0592 0.0862 -0.0877 0.0950 114. (0.00084) RY*( 4) N 4 s( 28.75%)p 1.86( 53.43%)d 0.62( 17.82%) 0.0000 0.0084 0.5360 0.0129 -0.0037 0.3761 -0.0026 -0.5595 -0.0042 0.2824 0.2474 0.0407 0.2465 0.1287 0.1949 115. (0.00036) RY*( 5) N 4 s( 0.20%)p24.71( 4.98%)d99.99( 94.82%) 0.0000 0.0023 0.0386 0.0228 0.0039 0.2189 -0.0006 -0.0238 -0.0001 -0.0366 0.1841 -0.0176 -0.4870 -0.7508 0.3363 116. (0.00011) RY*( 6) N 4 s( 2.00%)p 3.63( 7.27%)d45.36( 90.73%) 0.0000 0.0037 0.1359 0.0389 -0.0133 0.1082 0.0061 -0.0342 -0.0078 0.2440 -0.2448 -0.7353 0.0666 -0.2713 -0.4782 117. (0.00006) RY*( 7) N 4 s( 0.34%)p 9.17( 3.13%)d99.99( 96.53%) 118. (0.00002) RY*( 8) N 4 s( 19.68%)p 0.24( 4.66%)d 3.84( 75.66%) 119. (0.00003) RY*( 9) N 4 s( 8.16%)p 0.82( 6.67%)d10.43( 85.17%) 120. (0.00001) RY*(10) N 4 s( 83.62%)p 0.00( 0.05%)d 0.20( 16.33%) 121. (0.00543) RY*( 1) C 5 s( 1.02%)p91.02( 92.91%)d 5.94( 6.07%) 0.0000 0.0005 0.1001 -0.0140 0.0138 0.5751 0.0027 0.0817 0.0213 0.7688 -0.0798 -0.1647 0.1024 -0.1093 -0.0687 122. (0.00382) RY*( 2) C 5 s( 0.09%)p99.99( 95.40%)d49.49( 4.51%) 0.0000 0.0234 0.0188 0.0035 -0.0171 0.5157 0.0170 -0.7683 -0.0004 -0.3116 -0.1423 -0.0439 -0.0743 0.1093 -0.0740 123. (0.00261) RY*( 3) C 5 s( 0.19%)p99.99( 52.65%)d99.99( 47.16%) -0.0000 -0.0006 0.0432 -0.0056 -0.0178 -0.4743 -0.0112 -0.3927 0.0121 0.3831 -0.3118 -0.2008 0.1799 0.4294 0.3426 124. (0.00137) RY*( 4) C 5 s( 1.58%)p18.92( 29.95%)d43.25( 68.46%) -0.0000 -0.0022 0.1229 -0.0270 -0.0028 0.2735 0.0013 0.3815 -0.0009 -0.2813 -0.0430 -0.1958 0.4394 0.6640 -0.1022 125. (0.00043) RY*( 5) C 5 s( 90.81%)p 0.01( 0.70%)d 0.09( 8.49%) -0.0000 0.0034 0.9525 -0.0279 -0.0143 -0.0743 0.0124 -0.0287 -0.0093 0.0133 0.0944 0.1850 -0.1913 0.0554 -0.0460 126. (0.00041) RY*( 6) C 5 s( 2.35%)p 1.56( 3.65%)d40.07( 94.01%) 0.0000 -0.0065 -0.0953 0.1197 0.0241 -0.0740 -0.0292 0.1592 -0.0024 0.0650 -0.5988 0.0796 -0.5151 0.2372 -0.5035 127. (0.00015) RY*( 7) C 5 s( 7.19%)p 1.04( 7.50%)d11.86( 85.30%) 0.0000 0.0010 0.2281 0.1411 0.0027 -0.0776 -0.0063 0.0867 0.0090 -0.2477 -0.3896 -0.6842 0.1232 -0.4667 0.0068 128. (0.00016) RY*( 8) C 5 s( 9.64%)p 1.60( 15.37%)d 7.78( 74.99%) 0.0000 0.0020 -0.0005 0.3104 0.0106 -0.2675 0.0107 -0.2532 -0.0065 0.1334 0.3443 -0.1224 0.3233 -0.0130 -0.7153 129. (0.00010) RY*( 9) C 5 s( 86.76%)p 0.02( 1.85%)d 0.13( 11.38%) 130. (0.00002) RY*(10) C 5 s( 0.42%)p 0.53( 0.22%)d99.99( 99.36%) 131. (0.00529) RY*( 1) C 6 s( 0.62%)p99.99( 97.39%)d 3.22( 1.99%) 0.0000 0.0164 0.0761 0.0115 -0.0086 -0.6870 0.0087 0.1703 0.0023 -0.6876 -0.0697 -0.0868 -0.0136 -0.0571 -0.0641 132. (0.00364) RY*( 2) C 6 s( 0.31%)p99.99( 95.92%)d12.22( 3.77%) 0.0000 0.0068 0.0522 -0.0176 -0.0002 -0.2707 -0.0012 -0.9409 0.0083 0.0228 0.1584 0.0327 0.0710 0.0532 -0.0604 133. (0.00326) RY*( 3) C 6 s( 4.03%)p22.29( 89.88%)d 1.51( 6.08%) 0.0000 -0.0029 0.2005 -0.0114 0.0117 0.6288 0.0050 -0.1965 0.0083 -0.6816 0.0129 0.0352 0.0411 -0.0281 0.2386 134. (0.00109) RY*( 4) C 6 s( 86.41%)p 0.03( 2.98%)d 0.12( 10.61%) 0.0000 0.0015 0.9290 0.0331 0.0060 -0.0373 0.0123 0.0462 0.0138 0.1608 -0.1452 0.1132 -0.1951 0.1131 -0.1461 135. (0.00027) RY*( 5) C 6 s( 0.15%)p 6.48( 0.99%)d99.99( 98.86%) -0.0000 0.0002 0.0369 -0.0130 0.0056 -0.0544 0.0085 -0.0446 -0.0089 0.0691 -0.4583 -0.4917 0.3162 0.5416 0.3788 136. (0.00016) RY*( 6) C 6 s( 0.54%)p 7.16( 3.89%)d99.99( 95.56%) -0.0000 -0.0045 0.0720 0.0154 -0.0016 -0.0686 0.0058 -0.1225 -0.0127 0.1379 -0.4473 -0.1252 -0.0244 -0.7761 0.3700 137. (0.00012) RY*( 7) C 6 s( 7.85%)p 0.32( 2.52%)d11.41( 89.63%) 0.0000 0.0008 0.2736 0.0605 -0.0019 -0.0221 -0.0120 0.1374 -0.0076 0.0748 0.5307 -0.2893 0.6845 -0.2484 0.0254 138. (0.00012) RY*( 8) C 6 s( 1.99%)p 3.06( 6.09%)d46.22( 91.92%) -0.0000 -0.0089 -0.0653 0.1247 -0.0143 0.2154 0.0055 -0.0879 0.0014 -0.0811 -0.3721 -0.3322 0.1765 -0.1362 -0.7878 139. (0.00004) RY*( 9) C 6 s( 59.70%)p 0.00( 0.17%)d 0.67( 40.13%) 140. (0.00002) RY*(10) C 6 s( 38.43%)p 0.01( 0.27%)d 1.59( 61.29%) 141. (0.01995) RY*( 1) C 7 s( 4.09%)p23.36( 95.60%)d 0.08( 0.31%) 0.0000 0.0198 0.1986 -0.0331 -0.0282 0.2737 -0.0328 0.5604 -0.0573 0.7496 0.0031 0.0483 0.0038 0.0231 0.0150 142. (0.00669) RY*( 2) C 7 s( 9.78%)p 6.57( 64.24%)d 2.66( 25.98%) 0.0000 0.0261 0.3112 0.0157 0.0191 -0.6138 -0.0053 0.4814 0.0143 -0.1827 -0.1035 -0.3562 0.1572 -0.2815 -0.1351 143. (0.00335) RY*( 3) C 7 s( 0.01%)p99.99( 2.03%)d99.99( 97.96%) -0.0000 0.0003 0.0108 -0.0053 0.0234 0.0467 0.0248 0.0877 -0.0280 -0.0920 0.5169 0.2754 0.1446 0.0376 -0.7837 144. (0.00314) RY*( 4) C 7 s( 6.45%)p 1.99( 12.83%)d12.52( 80.72%) -0.0000 -0.0001 0.2521 -0.0304 -0.0287 -0.2970 0.0146 0.1506 -0.0089 -0.1276 0.4314 0.5237 0.1120 0.2546 0.5192 145. (0.00139) RY*( 5) C 7 s( 0.47%)p35.98( 16.74%)d99.99( 82.79%) -0.0000 -0.0017 0.0611 0.0303 -0.0107 -0.2097 -0.0129 -0.2482 0.0145 0.2477 -0.0284 -0.3416 0.4743 0.6912 -0.0881 146. (0.00106) RY*( 6) C 7 s( 36.22%)p 0.70( 25.39%)d 1.06( 38.39%) -0.0000 -0.0163 0.5972 -0.0723 0.0302 0.3934 -0.0079 -0.3079 0.0175 -0.0553 0.1796 -0.1703 0.4155 -0.3676 0.1218 147. (0.00072) RY*( 7) C 7 s( 45.74%)p 0.05( 2.43%)d 1.13( 51.83%) 0.0000 -0.0022 0.5932 -0.3248 0.0000 -0.0154 -0.0245 -0.1196 -0.0208 -0.0935 -0.4054 0.2212 -0.4043 0.2868 -0.2435 148. (0.00041) RY*( 8) C 7 s( 0.24%)p99.99( 80.56%)d79.48( 19.20%) -0.0000 -0.0013 0.0392 0.0296 -0.0037 -0.5044 -0.0059 -0.4988 0.0066 0.5498 0.0924 0.1731 -0.1369 -0.3600 -0.0713 149. (0.00017) RY*( 9) C 7 s( 89.24%)p 0.01( 0.63%)d 0.11( 10.12%) 0.0000 0.0065 0.2859 0.9004 0.0099 0.0606 -0.0186 -0.0331 -0.0083 -0.0322 0.0587 -0.0635 -0.2825 0.1146 -0.0287 150. (0.00002) RY*(10) C 7 s( 7.79%)p 0.01( 0.12%)d11.82( 92.09%) 151. (0.00143) RY*( 1) O 8 s( 7.23%)p12.66( 91.61%)d 0.16( 1.16%) -0.0000 0.0032 0.2371 -0.1268 -0.0106 -0.7774 0.0127 0.3358 0.0011 -0.4458 0.0504 0.0511 -0.0427 0.0561 0.0380 152. (0.00085) RY*( 2) O 8 s( 0.14%)p99.99( 99.75%)d 0.84( 0.12%) 0.0000 -0.0001 -0.0096 0.0358 0.0052 -0.5855 0.0055 -0.5411 -0.0067 0.6015 -0.0032 0.0147 -0.0118 -0.0098 0.0263 153. (0.00023) RY*( 3) O 8 s( 73.40%)p 0.12( 8.50%)d 0.25( 18.10%) 0.0000 -0.0080 0.7882 0.3357 0.0068 0.0863 -0.0160 0.1617 -0.0094 0.2259 0.0145 -0.1085 0.3383 -0.2298 0.0416 154. (0.00018) RY*( 4) O 8 s( 10.28%)p 6.00( 61.66%)d 2.73( 28.06%) 0.0000 0.0122 0.3159 0.0538 0.0201 0.0611 0.0110 -0.6162 0.0291 -0.4815 -0.2605 -0.2762 -0.2548 -0.0328 -0.2654 155. (0.00011) RY*( 5) O 8 s( 60.74%)p 0.18( 11.10%)d 0.46( 28.16%) -0.0000 -0.0008 -0.1384 0.7670 -0.0221 -0.0331 0.0109 -0.1927 -0.0118 -0.2683 0.2620 0.3343 0.0252 0.1763 0.2636 156. (0.00009) RY*( 6) O 8 s( 31.80%)p 0.20( 6.39%)d 1.94( 61.81%) 157. (0.00005) RY*( 7) O 8 s( 0.71%)p 0.30( 0.21%)d99.99( 99.08%) 158. (0.00001) RY*( 8) O 8 s( 13.44%)p 1.44( 19.39%)d 5.00( 67.17%) 159. (0.00001) RY*( 9) O 8 s( 0.53%)p 0.14( 0.07%)d99.99( 99.40%) 160. (0.00000) RY*(10) O 8 s( 1.76%)p 1.28( 2.26%)d54.49( 95.98%) 161. (0.00309) RY*( 1) O 9 s( 40.70%)p 1.33( 54.22%)d 0.12( 5.08%) 0.0000 0.0088 0.6358 -0.0510 0.0038 -0.1992 -0.0097 -0.4500 -0.0051 -0.5476 0.1210 -0.0959 0.1141 -0.1040 0.0561 162. (0.00197) RY*( 2) O 9 s( 0.03%)p99.99( 93.20%)d99.99( 6.77%) -0.0000 0.0002 0.0178 0.0024 -0.0034 0.5671 -0.0032 0.5024 0.0034 -0.5982 -0.0799 -0.1207 0.0868 0.1677 0.1055 163. (0.00088) RY*( 3) O 9 s( 5.57%)p14.73( 82.03%)d 2.23( 12.40%) 0.0000 -0.0007 0.0920 0.2173 -0.0002 0.6907 -0.0051 -0.5541 -0.0046 0.1903 0.0339 0.2135 -0.1689 0.2145 0.0524 164. (0.00040) RY*( 4) O 9 s( 63.92%)p 0.51( 32.58%)d 0.05( 3.51%) 0.0000 -0.0018 0.7155 0.3566 -0.0053 0.0046 0.0006 0.4268 -0.0050 0.3789 -0.1271 0.0121 -0.1027 0.0314 -0.0850 165. (0.00015) RY*( 5) O 9 s( 0.15%)p15.30( 2.37%)d99.99( 97.48%) -0.0000 -0.0001 -0.0207 0.0334 -0.0052 0.0779 -0.0051 0.0672 0.0048 -0.1140 -0.1259 0.2551 -0.4990 -0.7167 0.3623 166. (0.00012) RY*( 6) O 9 s( 4.07%)p 1.43( 5.82%)d22.15( 90.11%) -0.0000 0.0085 -0.0103 0.2013 0.0045 0.1151 0.0129 0.0906 0.0158 0.1905 0.5765 0.0026 0.5554 -0.2671 0.4345 167. (0.00009) RY*( 7) O 9 s( 3.30%)p 2.79( 9.23%)d26.48( 87.47%) 168. (0.00005) RY*( 8) O 9 s( 82.12%)p 0.19( 15.77%)d 0.03( 2.11%) 169. (0.00002) RY*( 9) O 9 s( 0.00%)p 1.00( 4.56%)d20.93( 95.44%) 170. (0.00001) RY*(10) O 9 s( 0.16%)p 2.99( 0.47%)d99.99( 99.37%) 171. (0.00418) RY*( 1) C 10 s( 13.63%)p 5.88( 80.20%)d 0.45( 6.17%) -0.0000 -0.0022 0.3692 0.0041 0.0004 0.6841 0.0145 -0.1324 0.0126 0.5623 0.0825 -0.1066 0.1537 -0.1346 0.0421 172. (0.00191) RY*( 2) C 10 s( 22.53%)p 2.96( 66.76%)d 0.48( 10.71%) -0.0000 0.0126 0.4675 -0.0810 -0.0113 -0.0459 0.0364 -0.6182 0.0223 -0.5304 0.0254 -0.2167 0.1632 -0.1812 0.0007 173. (0.00173) RY*( 3) C 10 s( 0.03%)p99.99( 70.24%)d99.99( 29.73%) 0.0000 0.0004 0.0169 -0.0034 0.0182 0.4994 0.0173 0.4167 -0.0177 -0.5277 0.2462 0.2090 -0.0595 -0.2286 -0.3704 174. (0.00102) RY*( 4) C 10 s( 0.28%)p36.34( 10.02%)d99.99( 89.70%) -0.0000 -0.0002 0.0520 0.0075 -0.0027 0.1215 -0.0003 0.2393 0.0047 -0.1679 0.0109 -0.3923 0.5024 0.6985 -0.0517 175. (0.00099) RY*( 5) C 10 s( 10.35%)p 3.72( 38.46%)d 4.95( 51.19%) -0.0000 -0.0010 0.3192 0.0403 -0.0005 -0.3963 0.0147 0.4677 0.0111 0.0916 0.4180 -0.2016 0.2825 -0.3987 0.2404 176. (0.00040) RY*( 6) C 10 s( 5.75%)p 1.45( 8.32%)d14.96( 85.94%) 0.0000 -0.0049 0.2229 0.0880 0.0371 -0.1239 -0.0347 0.2406 0.0070 0.0856 -0.6657 -0.3426 -0.0479 -0.2415 -0.4881 177. (0.00012) RY*( 7) C 10 s( 45.41%)p 0.07( 2.99%)d 1.14( 51.60%) -0.0000 0.0067 0.6420 0.2047 -0.0090 -0.1075 0.0248 0.1321 0.0125 0.0090 0.0900 0.1883 -0.5430 0.4212 0.0117 178. (0.00006) RY*( 8) C 10 s( 0.00%)p 1.00( 20.63%)d 3.85( 79.37%) 179. (0.00000) RY*( 9) C 10 s( 5.89%)p 0.16( 0.95%)d15.82( 93.16%) 180. (0.00001) RY*(10) C 10 s( 95.98%)p 0.02( 2.03%)d 0.02( 1.98%) 181. (0.00202) RY*( 1) C 11 s( 1.52%)p61.91( 93.98%)d 2.97( 4.51%) -0.0000 -0.0030 0.1232 -0.0014 0.0022 0.5707 -0.0119 -0.7753 -0.0085 -0.1124 0.1418 -0.0300 0.1082 -0.0579 0.0949 182. (0.00138) RY*( 2) C 11 s( 0.00%)p 1.00( 79.51%)d 0.26( 20.49%) 0.0000 -0.0000 0.0009 -0.0001 -0.0124 -0.5333 -0.0109 -0.4711 0.0124 0.5370 0.2105 0.0746 0.1023 0.0653 -0.3745 183. (0.00039) RY*( 3) C 11 s( 12.22%)p 7.06( 86.22%)d 0.13( 1.56%) -0.0000 -0.0076 0.3434 -0.0650 -0.0206 0.4938 0.0029 0.2798 -0.0180 0.7343 -0.0824 -0.0211 -0.0618 0.0129 -0.0664 184. (0.00015) RY*( 4) C 11 s( 82.55%)p 0.13( 10.50%)d 0.08( 6.94%) -0.0000 0.0051 0.8871 0.1962 0.0010 -0.2334 -0.0026 0.0098 -0.0014 -0.2246 0.1007 0.1758 -0.0444 0.1269 0.1016 185. (0.00007) RY*( 5) C 11 s( 1.98%)p 2.82( 5.60%)d46.56( 92.41%) 186. (0.00003) RY*( 6) C 11 s( 0.00%)p 1.00( 16.64%)d 5.01( 83.36%) 187. (0.00001) RY*( 7) C 11 s( 2.63%)p 0.66( 1.73%)d36.40( 95.64%) 188. (0.00000) RY*( 8) C 11 s( 0.56%)p 2.07( 1.16%)d99.99( 98.28%) 189. (0.00000) RY*( 9) C 11 s( 1.60%)p 1.82( 2.90%)d59.81( 95.50%) 190. (0.00000) RY*(10) C 11 s( 96.92%)p 0.02( 2.00%)d 0.01( 1.08%) 191. (0.00068) RY*( 1) H 12 s(100.00%) 0.0001 1.0000 192. (0.00131) RY*( 1) H 13 s(100.00%) -0.0015 1.0000 193. (0.00130) RY*( 1) H 14 s(100.00%) -0.0015 1.0000 194. (0.00201) RY*( 1) H 15 s(100.00%) -0.0046 1.0000 195. (0.00201) RY*( 1) H 16 s(100.00%) -0.0046 1.0000 196. (0.00228) RY*( 1) C 17 s( 0.33%)p99.99( 95.07%)d13.88( 4.60%) -0.0000 0.0021 0.0542 -0.0192 0.0012 0.4043 -0.0165 -0.8752 -0.0087 -0.1442 0.1136 -0.0092 0.1628 -0.0575 0.0566 197. (0.00075) RY*( 2) C 17 s( 1.20%)p54.04( 64.69%)d28.50( 34.11%) -0.0000 -0.0013 0.1093 -0.0055 0.0055 0.6317 0.0053 0.3498 -0.0126 -0.3539 -0.1985 -0.0195 -0.1525 -0.2574 0.4602 198. (0.00063) RY*( 3) C 17 s( 27.40%)p 2.56( 70.24%)d 0.09( 2.35%) -0.0000 -0.0125 0.5233 -0.0048 -0.0169 0.3795 -0.0053 0.1035 -0.0154 0.7397 0.1087 0.0149 0.0610 0.0756 -0.0452 199. (0.00018) RY*( 4) C 17 s( 42.65%)p 0.42( 17.85%)d 0.93( 39.50%) 0.0000 0.0083 0.6190 0.2080 -0.0030 -0.2454 0.0144 -0.0693 0.0124 -0.3363 0.3222 0.1413 -0.4111 0.2810 0.1525 200. (0.00006) RY*( 5) C 17 s( 5.81%)p 1.98( 11.50%)d14.23( 82.69%) 201. (0.00006) RY*( 6) C 17 s( 1.74%)p14.76( 25.75%)d41.57( 72.51%) 202. (0.00001) RY*( 7) C 17 s( 0.31%)p 3.58( 1.12%)d99.99( 98.57%) 203. (0.00001) RY*( 8) C 17 s( 97.20%)p 0.01( 1.25%)d 0.02( 1.55%) 204. (0.00001) RY*( 9) C 17 s( 16.85%)p 0.32( 5.35%)d 4.62( 77.80%) 205. (0.00001) RY*(10) C 17 s( 6.50%)p 1.14( 7.40%)d13.25( 86.10%) 206. (0.00088) RY*( 1) H 18 s(100.00%) -0.0011 1.0000 207. (0.00088) RY*( 1) H 19 s(100.00%) -0.0010 1.0000 208. (0.00088) RY*( 1) H 20 s(100.00%) -0.0007 1.0000 209. (0.00249) RY*( 1) H 21 s(100.00%) -0.0072 1.0000 210. (0.00136) RY*( 1) O 22 s( 0.08%)p99.99( 97.53%)d30.47( 2.40%) -0.0000 -0.0006 0.0253 0.0120 -0.0043 0.6400 -0.0034 0.3929 -0.0136 0.6411 -0.0521 0.0700 -0.0917 0.0884 -0.0115 211. (0.00088) RY*( 2) O 22 s( 0.27%)p99.99( 98.12%)d 6.09( 1.62%) -0.0000 0.0010 0.0440 -0.0269 0.0084 0.6072 0.0015 0.2498 0.0035 -0.7416 0.0389 -0.0213 0.1107 0.0133 -0.0423 212. (0.00037) RY*( 3) O 22 s( 55.29%)p 0.65( 35.78%)d 0.16( 8.93%) -0.0000 0.0129 0.7316 -0.1319 0.0144 0.2387 -0.0284 -0.5429 0.0016 0.0716 0.2245 -0.0234 0.0151 0.1554 0.1182 213. (0.00013) RY*( 4) O 22 s( 37.89%)p 1.28( 48.50%)d 0.36( 13.62%) 0.0000 -0.0029 -0.3217 0.5247 -0.0068 0.3487 0.0165 -0.6021 -0.0009 0.0247 -0.2895 0.0121 -0.0246 -0.2197 -0.0576 214. (0.00005) RY*( 5) O 22 s( 18.03%)p 0.37( 6.62%)d 4.18( 75.35%) 215. (0.00005) RY*( 6) O 22 s( 14.99%)p 0.37( 5.55%)d 5.30( 79.46%) 216. (0.00005) RY*( 7) O 22 s( 7.81%)p 0.13( 1.01%)d11.67( 91.17%) 217. (0.00001) RY*( 8) O 22 s( 63.03%)p 0.11( 6.78%)d 0.48( 30.19%) 218. (0.00000) RY*( 9) O 22 s( 0.60%)p 0.94( 0.56%)d99.99( 98.84%) 219. (0.00000) RY*(10) O 22 s( 2.06%)p 0.24( 0.50%)d47.38( 97.44%) 220. (0.00241) RY*( 1) H 23 s(100.00%) 0.0067 1.0000 221. (0.00546) RY*( 1) C 24 s( 0.97%)p95.57( 92.89%)d 6.31( 6.14%) -0.0000 0.0069 0.0983 -0.0036 0.0229 0.6316 0.0124 0.7275 -0.0082 -0.0020 -0.1600 0.0620 0.1466 -0.0877 0.0521 222. (0.00465) RY*( 2) C 24 s( 0.81%)p99.99( 95.78%)d 4.18( 3.40%) 0.0000 -0.0026 0.0899 -0.0074 -0.0069 0.4843 0.0152 -0.4455 0.0116 -0.7242 -0.1037 -0.1061 -0.0086 0.0618 0.0901 223. (0.00224) RY*( 3) C 24 s( 3.29%)p27.42( 90.18%)d 1.99( 6.53%) 0.0000 -0.0034 0.1813 0.0001 -0.0075 -0.5622 -0.0033 0.4584 -0.0059 -0.6128 -0.0546 -0.1300 -0.1114 -0.1671 0.0711 224. (0.00098) RY*( 4) C 24 s( 93.94%)p 0.04( 3.94%)d 0.02( 2.13%) 0.0000 0.0022 0.9684 0.0389 -0.0087 -0.0179 -0.0109 -0.1102 0.0072 0.1633 0.0411 0.0360 0.0838 0.0871 -0.0607 225. (0.00059) RY*( 5) C 24 s( 0.01%)p 1.00( 0.11%)d99.99( 99.88%) 0.0000 -0.0000 0.0020 0.0090 0.0046 0.0217 -0.0022 -0.0219 0.0075 0.0068 -0.5056 -0.0784 -0.2725 -0.0928 -0.8088 226. (0.00021) RY*( 6) C 24 s( 0.59%)p 5.18( 3.08%)d99.99( 96.33%) 0.0000 0.0003 0.0546 0.0544 -0.0138 0.1046 0.0159 -0.1388 0.0067 0.0108 0.2562 0.2522 -0.1531 -0.9000 -0.0224 227. (0.00019) RY*( 7) C 24 s( 0.83%)p 9.31( 7.69%)d99.99( 91.49%) -0.0000 -0.0010 0.0685 -0.0596 0.0000 0.0769 -0.0033 -0.0414 -0.0189 0.2624 -0.2534 -0.7077 -0.4015 -0.1930 0.3892 228. (0.00007) RY*( 8) C 24 s( 27.68%)p 0.14( 3.79%)d 2.48( 68.53%) 229. (0.00005) RY*( 9) C 24 s( 49.39%)p 0.05( 2.51%)d 0.97( 48.10%) 230. (0.00002) RY*(10) C 24 s( 22.50%)p 0.01( 0.16%)d 3.44( 77.34%) 231. (0.00499) RY*( 1) C 25 s( 0.12%)p99.99( 92.93%)d57.93( 6.95%) -0.0000 -0.0110 0.0319 0.0079 0.0222 0.6888 -0.0057 -0.2191 -0.0210 -0.6371 0.1476 0.1467 -0.0436 -0.1248 -0.0935 232. (0.00267) RY*( 2) C 25 s( 0.24%)p99.99( 97.92%)d 7.82( 1.84%) -0.0000 -0.0113 0.0444 0.0160 0.0145 -0.4558 0.0258 -0.8571 0.0028 -0.1896 -0.0605 0.0608 0.0839 -0.0631 0.0060 233. (0.00068) RY*( 3) C 25 s( 4.21%)p20.51( 86.43%)d 2.22( 9.36%) 0.0000 0.0032 0.2032 0.0287 -0.0003 -0.5056 -0.0028 0.4209 0.0019 -0.6569 0.0378 0.1152 0.0564 0.1878 -0.2010 234. (0.00061) RY*( 4) C 25 s( 0.11%)p28.10( 3.22%)d99.99( 96.67%) 0.0000 0.0003 0.0326 0.0091 -0.0063 -0.1069 0.0036 0.0664 -0.0072 -0.1273 -0.3325 -0.3792 -0.5998 -0.5792 -0.1310 235. (0.00025) RY*( 5) C 25 s( 94.90%)p 0.04( 4.01%)d 0.01( 1.09%) 0.0000 0.0036 0.9691 0.0995 -0.0144 0.1120 -0.0004 -0.0383 0.0130 0.1602 -0.0427 -0.0006 0.0069 -0.0079 0.0947 236. (0.00010) RY*( 6) C 25 s( 1.36%)p 1.74( 2.37%)d70.66( 96.27%) 237. (0.00005) RY*( 7) C 25 s( 58.59%)p 0.01( 0.77%)d 0.69( 40.64%) 238. (0.00003) RY*( 8) C 25 s( 1.59%)p 3.60( 5.73%)d58.26( 92.68%) 239. (0.00001) RY*( 9) C 25 s( 37.95%)p 0.01( 0.56%)d 1.62( 61.49%) 240. (0.00001) RY*(10) C 25 s( 0.97%)p 6.41( 6.20%)d95.98( 92.83%) 241. (0.00485) RY*( 1) C 26 s( 0.38%)p99.99( 92.26%)d19.56( 7.37%) 0.0000 -0.0144 0.0583 0.0126 -0.0011 -0.0609 -0.0297 -0.8708 -0.0140 -0.3993 0.0220 -0.0989 -0.1476 0.2014 0.0327 242. (0.00295) RY*( 2) C 26 s( 0.06%)p99.99( 98.80%)d19.46( 1.14%) 0.0000 -0.0001 0.0233 0.0067 0.0335 -0.8155 0.0081 -0.1867 -0.0203 0.5353 0.0820 0.0317 -0.0440 -0.0189 -0.0372 243. (0.00057) RY*( 3) C 26 s( 0.06%)p29.43( 1.84%)d99.99( 98.10%) -0.0000 0.0002 0.0249 0.0020 0.0040 -0.0710 -0.0026 0.0532 0.0059 -0.1023 0.1636 -0.3120 -0.3703 -0.5491 0.6467 244. (0.00039) RY*( 4) C 26 s( 3.14%)p27.16( 85.30%)d 3.68( 11.56%) -0.0000 0.0003 0.1752 0.0266 0.0028 0.5289 0.0011 -0.3407 0.0059 0.6761 0.1829 0.0526 0.1175 0.0262 0.2547 245. (0.00031) RY*( 5) C 26 s( 95.16%)p 0.03( 2.73%)d 0.02( 2.11%) -0.0000 0.0027 0.9699 0.1046 -0.0014 -0.0658 0.0165 0.0912 0.0094 -0.1195 -0.0247 0.0584 0.0202 -0.0847 -0.0973 246. (0.00011) RY*( 6) C 26 s( 0.21%)p 5.44( 1.16%)d99.99( 98.63%) 0.0000 -0.0005 0.0442 0.0132 0.0219 -0.0865 0.0058 -0.0189 -0.0137 0.0553 -0.7378 -0.3413 0.4083 0.1394 0.3733 247. (0.00005) RY*( 7) C 26 s( 61.27%)p 0.01( 0.66%)d 0.62( 38.07%) 248. (0.00001) RY*( 8) C 26 s( 1.36%)p 5.71( 7.76%)d66.88( 90.88%) 249. (0.00001) RY*( 9) C 26 s( 0.79%)p 9.97( 7.89%)d99.99( 91.32%) 250. (0.00001) RY*(10) C 26 s( 37.61%)p 0.05( 1.75%)d 1.61( 60.65%) 251. (0.00481) RY*( 1) C 27 s( 0.13%)p99.99( 96.76%)d24.23( 3.11%) 0.0000 -0.0071 0.0222 0.0272 -0.0147 -0.8067 -0.0256 -0.1874 -0.0015 0.5300 -0.1310 0.0142 0.0923 -0.0444 0.0569 252. (0.00358) RY*( 2) C 27 s( 0.08%)p99.99( 96.36%)d43.66( 3.56%) 0.0000 -0.0120 0.0254 0.0052 -0.0218 -0.0354 0.0114 -0.8838 0.0228 -0.4244 -0.1013 0.0592 0.1056 -0.0986 0.0310 253. (0.00094) RY*( 3) C 27 s( 0.01%)p 1.00( 61.97%)d 0.61( 38.03%) -0.0000 0.0000 0.0069 0.0024 -0.0057 0.4470 0.0041 -0.2954 -0.0076 0.5766 0.3283 0.1108 0.2311 0.1217 0.4382 254. (0.00048) RY*( 4) C 27 s( 0.00%)p 1.00( 32.61%)d 2.07( 67.38%) 0.0000 -0.0000 -0.0005 0.0032 0.0023 0.3241 -0.0015 -0.2146 0.0031 0.4184 -0.4014 0.0065 -0.0967 0.0974 -0.7027 255. (0.00034) RY*( 5) C 27 s( 95.46%)p 0.00( 0.06%)d 0.05( 4.48%) -0.0000 0.0030 0.9729 0.0898 0.0172 -0.0055 0.0092 0.0100 -0.0084 0.0026 0.1518 0.0778 -0.0664 -0.0574 -0.0892 256. (0.00009) RY*( 6) C 27 s( 2.71%)p 0.34( 0.92%)d35.54( 96.37%) 257. (0.00006) RY*( 7) C 27 s( 2.95%)p 1.92( 5.68%)d30.92( 91.36%) 258. (0.00004) RY*( 8) C 27 s( 64.12%)p 0.00( 0.30%)d 0.55( 35.58%) 259. (0.00001) RY*( 9) C 27 s( 0.77%)p 6.90( 5.31%)d99.99( 93.92%) 260. (0.00001) RY*(10) C 27 s( 33.80%)p 0.01( 0.18%)d 1.95( 66.02%) 261. (0.00830) RY*( 1) C 28 s( 0.02%)p99.99( 99.50%)d28.17( 0.49%) -0.0000 -0.0001 0.0125 -0.0041 0.0061 -0.4495 0.0101 -0.8824 0.0007 -0.1191 0.0301 -0.0197 -0.0412 0.0431 -0.0056 262. (0.00599) RY*( 2) C 28 s( 2.02%)p44.80( 90.36%)d 3.78( 7.62%) -0.0000 -0.0153 0.1408 -0.0101 -0.0143 -0.6615 0.0057 0.2518 0.0143 0.6342 0.1540 0.1599 -0.0456 -0.1240 -0.0973 263. (0.00106) RY*( 3) C 28 s( 96.79%)p 0.03( 2.42%)d 0.01( 0.78%) 0.0000 0.0081 0.9835 0.0254 0.0001 0.1411 0.0001 -0.0516 0.0017 -0.0406 0.0212 0.0246 0.0373 0.0583 0.0444 264. (0.00098) RY*( 4) C 28 s( 0.89%)p83.43( 74.56%)d27.47( 24.55%) 0.0000 0.0009 0.0945 -0.0011 -0.0053 -0.4725 0.0036 0.3271 -0.0066 -0.6444 -0.2699 -0.0780 -0.1717 -0.0955 -0.3577 265. (0.00085) RY*( 5) C 28 s( 0.26%)p37.35( 9.62%)d99.99( 90.12%) 0.0000 0.0005 0.0503 -0.0070 -0.0045 0.1792 0.0030 -0.1225 -0.0054 0.2215 -0.2602 -0.3748 -0.5846 -0.5924 -0.0172 266. (0.00029) RY*( 6) C 28 s( 0.01%)p45.48( 0.51%)d99.99( 99.47%) -0.0000 -0.0005 0.0092 0.0054 0.0087 -0.0402 0.0143 -0.0563 0.0011 -0.0088 -0.4494 0.2187 0.6286 -0.5690 0.1615 267. (0.00026) RY*( 7) C 28 s( 0.02%)p99.99( 15.37%)d99.99( 84.62%) 0.0000 -0.0007 -0.0034 0.0117 -0.0007 0.2080 0.0018 -0.1498 -0.0037 0.2965 -0.4214 0.0917 0.0990 0.2560 -0.7648 268. (0.00020) RY*( 8) C 28 s( 1.20%)p 6.38( 7.64%)d76.06( 91.16%) 0.0000 -0.0123 0.0178 0.1073 0.0214 -0.1983 -0.0098 0.0861 -0.0213 0.1694 -0.4486 -0.6411 0.1792 0.4022 0.3247 269. (0.00006) RY*( 9) C 28 s( 78.15%)p 0.00( 0.01%)d 0.28( 21.84%) 270. (0.00002) RY*(10) C 28 s( 20.72%)p 0.01( 0.15%)d 3.82( 79.13%) 271. (0.00495) RY*( 1) C 29 s( 0.11%)p99.99( 96.09%)d35.30( 3.80%) 0.0000 -0.0113 -0.0173 0.0255 0.0081 -0.2225 0.0245 0.7604 0.0071 0.5767 0.0213 -0.0683 -0.1076 0.1441 0.0231 272. (0.00387) RY*( 2) C 29 s( 0.17%)p99.99( 97.23%)d15.38( 2.60%) 0.0000 -0.0021 0.0373 0.0172 0.0144 -0.7922 -0.0069 -0.4662 -0.0168 0.3562 -0.0850 0.0284 0.1004 -0.0876 0.0154 273. (0.00080) RY*( 3) C 29 s( 0.01%)p99.99( 82.72%)d99.99( 17.27%) -0.0000 0.0001 0.0105 -0.0023 -0.0008 0.5095 -0.0002 -0.3512 -0.0019 0.6665 0.0046 -0.1520 -0.2015 -0.2772 0.1793 274. (0.00060) RY*( 4) C 29 s( 0.00%)p 1.00( 13.84%)d 6.22( 86.15%) 0.0000 0.0002 0.0050 -0.0008 0.0071 -0.2116 -0.0039 0.1401 0.0091 -0.2718 0.2446 -0.2405 -0.2713 -0.4405 0.6901 275. (0.00037) RY*( 5) C 29 s( 97.40%)p 0.00( 0.41%)d 0.02( 2.19%) -0.0000 0.0031 0.9796 0.1200 -0.0016 0.0258 -0.0176 0.0552 -0.0067 -0.0003 0.0583 0.0924 0.0300 -0.0856 -0.0418 276. (0.00010) RY*( 6) C 29 s( 0.97%)p 0.69( 0.67%)d99.99( 98.36%) -0.0000 -0.0002 0.0985 0.0042 -0.0181 0.0726 -0.0067 0.0207 0.0128 -0.0210 -0.6867 -0.3429 0.3750 0.2480 0.4387 277. (0.00006) RY*( 7) C 29 s( 32.70%)p 0.11( 3.60%)d 1.95( 63.70%) 278. (0.00003) RY*( 8) C 29 s( 2.31%)p 1.17( 2.71%)d41.12( 94.98%) 279. (0.00003) RY*( 9) C 29 s( 65.93%)p 0.02( 1.62%)d 0.49( 32.44%) 280. (0.00002) RY*(10) C 29 s( 0.41%)p 3.05( 1.26%)d99.99( 98.33%) 281. (0.00162) RY*( 1) H 30 s(100.00%) -0.0036 1.0000 282. (0.01657) RY*( 1) N 31 s( 0.00%)p 1.00( 97.42%)d 0.03( 2.58%) 0.0000 0.0000 0.0005 -0.0003 -0.0255 0.4640 -0.0464 0.8631 -0.0063 0.1054 -0.0725 0.0397 0.1009 -0.0911 0.0228 283. (0.00970) RY*( 2) N 31 s( 8.98%)p 6.47( 58.09%)d 3.67( 32.93%) 0.0000 0.0551 0.2803 0.0904 -0.0276 0.5164 0.0116 -0.2148 0.0268 -0.5163 -0.3443 -0.2893 0.0596 0.2699 0.2251 284. (0.00856) RY*( 3) N 31 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 0.0000 0.0004 0.0046 -0.0017 0.0272 0.0155 -0.0191 -0.0079 0.0358 0.0092 -0.3235 -0.4045 -0.5861 -0.5968 -0.1712 285. (0.00327) RY*( 4) N 31 s( 18.74%)p 0.97( 18.25%)d 3.36( 63.01%) 0.0000 0.0217 0.3771 0.2115 -0.0017 0.2902 0.0008 -0.1198 0.0018 -0.2898 0.5197 0.3243 -0.0239 -0.3740 -0.3381 286. (0.00296) RY*( 5) N 31 s( 0.00%)p 1.00( 2.71%)d35.85( 97.28%) 0.0000 0.0000 0.0002 0.0060 -0.0126 -0.0702 -0.0237 -0.1460 -0.0029 -0.0126 -0.4510 0.2448 0.6150 -0.5616 0.1257 287. (0.00132) RY*( 6) N 31 s( 0.01%)p 1.00( 18.79%)d 4.32( 81.20%) -0.0000 -0.0002 0.0081 -0.0053 -0.0161 -0.2473 0.0115 0.1682 -0.0203 -0.3125 0.3691 -0.1202 -0.0811 -0.2731 0.7617 288. (0.00027) RY*( 7) N 31 s( 75.42%)p 0.06( 4.74%)d 0.26( 19.83%) -0.0000 -0.0221 -0.0172 0.8680 0.0054 -0.1504 -0.0021 0.0643 -0.0054 0.1436 0.0620 -0.3783 0.2184 0.0196 -0.0574 289. (0.00016) RY*( 8) N 31 s( 78.20%)p 0.24( 18.89%)d 0.04( 2.90%) -0.0000 -0.0203 0.8800 -0.0855 -0.0352 -0.2912 0.0146 0.1197 0.0353 0.2952 -0.1244 -0.0257 -0.0180 0.0837 0.0745 290. (0.00003) RY*( 9) N 31 s( 0.00%)p 1.00( 81.20%)d 0.23( 18.80%) 291. (0.00001) RY*(10) N 31 s( 18.75%)p 0.00( 0.03%)d 4.33( 81.22%) 292. (0.00245) RY*( 1) O 32 s( 5.67%)p15.90( 90.23%)d 0.72( 4.09%) 0.0000 0.0066 0.2311 -0.0574 0.0128 -0.2225 0.0095 0.7159 -0.0046 0.5831 -0.0428 -0.1208 -0.0549 0.1392 0.0460 293. (0.00189) RY*( 2) O 32 s( 0.00%)p 1.00( 96.36%)d 0.04( 3.64%) -0.0000 -0.0001 0.0014 0.0013 0.0038 0.5562 -0.0027 -0.3998 0.0051 0.7031 -0.0373 -0.0778 -0.1123 -0.1277 0.0085 294. (0.00141) RY*( 3) O 32 s( 72.09%)p 0.29( 20.65%)d 0.10( 7.26%) 0.0000 0.0068 0.8331 0.1638 0.0199 0.3694 0.0200 0.0745 -0.0046 -0.2524 0.1927 0.0625 -0.1505 0.0292 -0.0895 295. (0.00009) RY*( 4) O 32 s( 15.26%)p 4.31( 65.77%)d 1.24( 18.97%) 296. (0.00004) RY*( 5) O 32 s( 73.77%)p 0.08( 5.78%)d 0.28( 20.45%) 297. (0.00004) RY*( 6) O 32 s( 3.15%)p 0.12( 0.37%)d30.61( 96.48%) 298. (0.00000) RY*( 7) O 32 s( 0.83%)p 4.46( 3.69%)d99.99( 95.48%) 299. (0.00000) RY*( 8) O 32 s( 7.31%)p 0.96( 7.03%)d11.72( 85.66%) 300. (0.00001) RY*( 9) O 32 s( 3.00%)p 3.13( 9.40%)d29.20( 87.60%) 301. (0.00001) RY*(10) O 32 s( 18.79%)p 0.07( 1.29%)d 4.25( 79.91%) 302. (0.00244) RY*( 1) O 33 s( 5.18%)p17.53( 90.74%)d 0.79( 4.08%) 0.0000 0.0065 0.2193 -0.0605 -0.0005 -0.8006 -0.0142 -0.2863 -0.0081 0.4292 -0.1513 -0.0652 0.0892 0.0078 0.0751 303. (0.00229) RY*( 2) O 33 s( 0.01%)p99.99( 96.36%)d99.99( 3.63%) 0.0000 0.0001 0.0113 0.0004 0.0131 0.5326 -0.0100 -0.3987 0.0168 0.7214 0.0706 0.0697 0.1106 0.1008 0.0635 304. (0.00141) RY*( 3) O 33 s( 72.52%)p 0.28( 20.22%)d 0.10( 7.27%) 0.0000 0.0068 0.8355 0.1647 -0.0055 0.1570 -0.0262 -0.2995 -0.0105 -0.2950 0.0084 0.1557 0.0969 -0.1938 -0.0378 305. (0.00010) RY*( 4) O 33 s( 17.21%)p 3.76( 64.74%)d 1.05( 18.05%) 306. (0.00004) RY*( 5) O 33 s( 74.73%)p 0.09( 7.05%)d 0.24( 18.22%) 307. (0.00004) RY*( 6) O 33 s( 0.80%)p 0.30( 0.24%)d99.99( 98.96%) 308. (0.00000) RY*( 7) O 33 s( 3.33%)p 0.70( 2.33%)d28.34( 94.34%) 309. (0.00001) RY*( 8) O 33 s( 10.23%)p 0.59( 6.07%)d 8.19( 83.71%) 310. (0.00001) RY*( 9) O 33 s( 10.64%)p 0.24( 2.51%)d 8.16( 86.84%) 311. (0.00001) RY*(10) O 33 s( 5.24%)p 1.97( 10.35%)d16.11( 84.41%) 312. (0.00136) RY*( 1) H 34 s(100.00%) -0.0029 1.0000 313. (0.00076) RY*( 1) H 35 s(100.00%) -0.0015 1.0000 314. (0.00123) RY*( 1) H 36 s(100.00%) -0.0027 1.0000 315. (0.00235) RY*( 1) H 37 s(100.00%) -0.0058 1.0000 316. (0.02860) BD*( 1) C 1 - N 2 ( 61.36%) 0.7833* C 1 s( 21.77%)p 3.59( 78.10%)d 0.01( 0.13%) -0.0000 0.4659 -0.0254 -0.0008 -0.2853 -0.0021 0.8273 0.0249 -0.1137 -0.0405 -0.0183 0.0023 -0.0062 -0.0247 -0.0166 ( 38.64%) -0.6216* N 2 s( 35.33%)p 1.83( 64.63%)d 0.00( 0.03%) -0.0001 0.5944 0.0003 0.0012 0.2466 -0.0054 -0.7540 -0.0019 0.1289 -0.0170 -0.0056 0.0065 -0.0058 -0.0144 -0.0021 317. (0.02730) BD*( 1) C 1 - C 6 ( 49.57%) 0.7041* C 1 s( 26.71%)p 2.74( 73.24%)d 0.00( 0.05%) -0.0002 -0.5168 -0.0016 -0.0012 -0.6192 -0.0106 -0.0033 0.0007 -0.5905 0.0165 -0.0013 -0.0185 -0.0020 -0.0098 -0.0058 ( 50.43%) -0.7101* C 6 s( 30.06%)p 2.33( 69.91%)d 0.00( 0.03%) 0.0001 -0.5482 -0.0092 0.0016 0.6157 -0.0161 -0.0230 0.0045 0.5649 -0.0004 0.0031 -0.0167 -0.0018 -0.0075 -0.0015 318. (0.04718) BD*( 1) C 1 - C 24 ( 50.44%) 0.7102* C 1 s( 27.37%)p 2.65( 72.58%)d 0.00( 0.05%) 0.0001 0.5231 -0.0037 0.0008 -0.6570 -0.0063 -0.4892 -0.0024 0.2338 -0.0106 0.0175 -0.0079 -0.0066 0.0053 -0.0078 ( 49.56%) -0.7040* C 24 s( 31.17%)p 2.21( 68.80%)d 0.00( 0.03%) 0.0001 0.5582 0.0095 -0.0018 0.6152 -0.0187 0.5157 -0.0157 -0.2074 -0.0038 0.0144 -0.0068 -0.0035 0.0020 -0.0074 319. (0.02233) BD*( 1) C 1 - H 37 ( 35.88%) 0.5990* C 1 s( 24.11%)p 3.15( 75.83%)d 0.00( 0.06%) -0.0002 0.4908 0.0148 -0.0010 0.3199 -0.0028 -0.2703 0.0250 -0.7629 0.0129 -0.0058 -0.0135 0.0120 0.0015 0.0166 ( 64.12%) -0.8007* H 37 s(100.00%) 1.0000 0.0058 320. (0.07458) BD*( 1) N 2 - C 3 ( 37.92%) 0.6158* N 2 s( 35.57%)p 1.81( 64.40%)d 0.00( 0.04%) 0.0000 -0.5964 0.0045 -0.0014 -0.0214 0.0051 -0.5731 -0.0177 -0.5610 -0.0001 0.0036 -0.0009 -0.0153 0.0083 -0.0080 ( 62.08%) -0.7879* C 3 s( 33.77%)p 1.96( 66.11%)d 0.00( 0.12%) 0.0001 -0.5810 -0.0091 -0.0005 0.0524 0.0130 0.5789 -0.0072 0.5674 0.0343 -0.0035 0.0044 -0.0292 0.0166 -0.0028 321. (0.01392) BD*( 1) N 2 - H 23 ( 27.88%) 0.5280* N 2 s( 26.98%)p 2.71( 72.98%)d 0.00( 0.05%) 0.0003 -0.5194 0.0004 0.0020 0.5297 -0.0012 -0.1240 -0.0017 0.6585 0.0126 0.0065 -0.0194 0.0026 -0.0067 -0.0025 ( 72.12%) -0.8492* H 23 s(100.00%) -1.0000 0.0067 322. (0.08954) BD*( 1) C 3 - N 4 ( 63.31%) 0.7957* C 3 s( 30.92%)p 2.23( 68.95%)d 0.00( 0.13%) -0.0001 0.5559 0.0139 0.0002 0.4680 0.0003 -0.1432 0.0242 0.6699 0.0247 -0.0069 0.0266 -0.0154 0.0112 0.0141 ( 36.69%) -0.6057* N 4 s( 33.84%)p 1.95( 66.12%)d 0.00( 0.03%) -0.0001 0.5818 0.0011 0.0013 -0.4574 -0.0064 0.1556 0.0162 -0.6538 0.0036 -0.0051 0.0135 -0.0020 0.0013 0.0103 323. (0.03151) BD*( 1) C 3 - O 22 ( 64.77%) 0.8048* C 3 s( 33.28%)p 2.00( 66.63%)d 0.00( 0.09%) 0.0003 -0.5766 0.0203 0.0030 0.5568 0.0144 -0.5938 -0.0437 -0.0370 0.0099 0.0240 0.0042 0.0006 0.0050 0.0167 ( 35.23%) -0.5935* O 22 s( 37.98%)p 1.62( 61.67%)d 0.01( 0.36%) -0.0000 -0.6161 0.0119 0.0023 -0.1655 0.0035 0.7478 -0.0099 -0.1729 0.0014 0.0345 -0.0048 0.0145 0.0369 0.0283 324. (0.34301) BD*( 2) C 3 - O 22 ( 70.56%) 0.8400* C 3 s( 1.83%)p53.43( 97.97%)d 0.11( 0.20%) -0.0002 0.1351 -0.0084 -0.0015 0.6815 -0.0416 0.5375 -0.0095 -0.4734 0.0174 0.0189 0.0083 -0.0209 -0.0334 -0.0020 ( 29.44%) -0.5426* O 22 s( 2.16%)p45.08( 97.51%)d 0.15( 0.32%) 0.0000 0.1470 -0.0030 -0.0006 0.8520 -0.0087 0.2046 -0.0013 -0.4553 0.0034 -0.0382 -0.0079 0.0234 0.0320 -0.0115 325. (0.02784) BD*( 1) N 4 - C 5 ( 38.48%) 0.6203* N 4 s( 37.62%)p 1.66( 62.34%)d 0.00( 0.03%) -0.0001 0.6133 -0.0068 0.0010 0.4824 0.0059 -0.6220 0.0038 0.0604 0.0124 -0.0161 0.0030 0.0030 -0.0032 -0.0062 ( 61.52%) -0.7843* C 5 s( 26.95%)p 2.71( 72.94%)d 0.00( 0.12%) -0.0001 0.5188 -0.0188 -0.0015 -0.5446 -0.0146 0.6540 0.0323 -0.0598 0.0150 -0.0288 0.0045 -0.0039 -0.0052 -0.0164 326. (0.01446) BD*( 1) N 4 - H 21 ( 27.60%) 0.5254* N 4 s( 27.39%)p 2.65( 72.56%)d 0.00( 0.04%) 0.0003 -0.5234 -0.0001 0.0021 -0.0893 0.0064 -0.6395 -0.0032 -0.5556 -0.0033 -0.0015 -0.0056 -0.0165 0.0113 0.0001 ( 72.40%) -0.8509* H 21 s(100.00%) -1.0000 -0.0072 327. (0.02535) BD*( 1) C 5 - C 6 ( 49.87%) 0.7062* C 5 s( 39.44%)p 1.53( 60.53%)d 0.00( 0.04%) 0.0001 -0.6280 -0.0030 -0.0031 0.0609 -0.0061 0.5943 -0.0040 0.4983 -0.0096 -0.0034 -0.0036 -0.0159 0.0074 -0.0043 ( 50.13%) -0.7080* C 6 s( 37.48%)p 1.67( 62.48%)d 0.00( 0.04%) 0.0001 -0.6121 0.0148 -0.0012 -0.0716 -0.0088 -0.5732 -0.0061 -0.5392 -0.0137 -0.0005 -0.0024 -0.0162 0.0089 -0.0024 328. (0.23495) BD*( 2) C 5 - C 6 ( 58.57%) 0.7653* C 5 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.08%) -0.0001 -0.0072 -0.0010 -0.0000 -0.6314 0.0034 -0.4635 0.0064 0.6209 -0.0067 0.0143 0.0085 -0.0023 -0.0071 -0.0222 ( 41.43%) -0.6437* C 6 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 -0.0088 0.0024 0.0003 -0.5985 0.0029 -0.5025 0.0028 0.6235 0.0012 -0.0098 -0.0050 0.0001 0.0009 0.0154 329. (0.01660) BD*( 1) C 5 - C 17 ( 48.38%) 0.6956* C 5 s( 33.56%)p 1.98( 66.41%)d 0.00( 0.03%) 0.0003 -0.5792 -0.0082 0.0021 -0.5471 0.0139 -0.0516 -0.0007 -0.6015 0.0135 -0.0032 -0.0145 -0.0046 -0.0056 -0.0076 ( 51.62%) -0.7185* C 17 s( 27.21%)p 2.67( 72.73%)d 0.00( 0.05%) -0.0004 -0.5215 0.0129 -0.0015 0.5589 0.0098 0.0685 -0.0039 0.6404 0.0055 -0.0018 -0.0197 -0.0014 -0.0091 -0.0080 330. (0.05708) BD*( 1) C 6 - C 7 ( 47.65%) 0.6903* C 6 s( 32.40%)p 2.08( 67.55%)d 0.00( 0.04%) 0.0002 -0.5692 -0.0011 -0.0002 -0.5069 -0.0026 0.6464 -0.0015 0.0263 0.0002 0.0179 -0.0002 -0.0013 0.0039 0.0104 ( 52.35%) -0.7235* C 7 s( 39.38%)p 1.54( 60.57%)d 0.00( 0.05%) 0.0001 -0.6271 -0.0234 -0.0059 0.4760 -0.0188 -0.6119 0.0201 -0.0634 -0.0005 0.0148 0.0097 -0.0017 0.0078 0.0110 331. (0.01804) BD*( 1) C 7 - O 8 ( 65.58%) 0.8098* C 7 s( 33.06%)p 2.02( 66.83%)d 0.00( 0.11%) -0.0001 0.5744 -0.0258 -0.0050 -0.0776 -0.0075 -0.5915 -0.0422 -0.5555 -0.0453 0.0078 -0.0007 0.0269 -0.0153 0.0080 ( 34.42%) -0.5867* O 8 s( 41.24%)p 1.42( 58.40%)d 0.01( 0.36%) 0.0000 0.6421 -0.0100 -0.0005 0.0658 0.0028 0.5229 0.0059 0.5532 0.0086 0.0079 0.0059 0.0512 -0.0248 0.0164 332. (0.30985) BD*( 2) C 7 - O 8 ( 70.45%) 0.8393* C 7 s( 0.02%)p99.99( 99.79%)d12.42( 0.20%) -0.0000 0.0126 -0.0004 -0.0002 0.5946 -0.0143 0.5135 -0.0136 -0.6165 0.0129 -0.0209 -0.0158 0.0022 0.0122 0.0338 ( 29.55%) -0.5436* O 8 s( 0.02%)p99.99( 99.67%)d15.78( 0.31%) -0.0000 0.0141 -0.0010 -0.0000 0.5963 0.0051 0.5364 0.0052 -0.5943 -0.0060 0.0265 0.0205 -0.0020 -0.0182 -0.0411 333. (0.09866) BD*( 1) C 7 - O 9 ( 68.91%) 0.8301* C 7 s( 27.52%)p 2.63( 72.23%)d 0.01( 0.25%) -0.0002 0.5245 -0.0067 -0.0070 0.6404 0.0157 -0.0947 0.0146 0.5495 0.0293 -0.0005 0.0417 -0.0065 0.0247 0.0101 ( 31.09%) -0.5576* O 9 s( 32.62%)p 2.06( 67.31%)d 0.00( 0.06%) -0.0000 0.5711 -0.0064 -0.0010 -0.6011 -0.0060 0.0430 0.0046 -0.5566 -0.0019 0.0035 0.0211 0.0056 0.0080 0.0088 334. (0.03121) BD*( 1) O 9 - C 10 ( 30.54%) 0.5526* O 9 s( 28.46%)p 2.51( 71.48%)d 0.00( 0.06%) 0.0001 -0.5335 0.0057 -0.0000 -0.5171 -0.0069 0.6658 -0.0061 0.0628 -0.0120 0.0150 0.0029 -0.0140 0.0117 0.0073 ( 69.46%) -0.8334* C 10 s( 18.79%)p 4.31( 80.94%)d 0.01( 0.27%) -0.0001 -0.4325 0.0286 0.0032 0.5633 0.0053 -0.6992 -0.0281 -0.0450 -0.0190 0.0434 0.0031 -0.0042 0.0101 0.0255 335. (0.00895) BD*( 1) C 10 - C 11 ( 49.90%) 0.7064* C 10 s( 29.38%)p 2.40( 70.57%)d 0.00( 0.05%) -0.0000 -0.5416 0.0216 -0.0014 -0.5588 -0.0007 -0.0749 -0.0019 -0.6228 -0.0024 -0.0054 -0.0173 -0.0034 -0.0075 -0.0087 ( 50.10%) -0.7078* C 11 s( 27.79%)p 2.60( 72.16%)d 0.00( 0.04%) -0.0003 -0.5270 0.0143 -0.0011 0.5747 0.0084 0.0567 0.0029 0.6229 0.0109 -0.0014 -0.0183 -0.0017 -0.0084 -0.0063 336. (0.02003) BD*( 1) C 10 - H 15 ( 38.18%) 0.6179* C 10 s( 26.00%)p 2.84( 73.92%)d 0.00( 0.07%) 0.0000 -0.5097 -0.0154 -0.0001 0.4827 -0.0110 0.7073 -0.0014 -0.0756 0.0081 -0.0227 0.0023 0.0034 0.0081 0.0120 ( 61.82%) -0.7862* H 15 s(100.00%) -1.0000 -0.0046 337. (0.02003) BD*( 1) C 10 - H 16 ( 38.20%) 0.6181* C 10 s( 25.98%)p 2.85( 73.95%)d 0.00( 0.07%) -0.0000 0.5095 0.0154 0.0001 0.3679 -0.0038 0.0330 -0.0114 -0.7764 0.0064 0.0024 -0.0177 -0.0016 0.0045 0.0200 ( 61.80%) -0.7861* H 16 s(100.00%) 1.0000 0.0046 338. (0.00428) BD*( 1) C 11 - H 12 ( 38.07%) 0.6170* C 11 s( 23.81%)p 3.20( 76.13%)d 0.00( 0.06%) 0.0000 -0.4880 -0.0037 0.0004 -0.5529 -0.0043 0.6738 -0.0081 0.0365 -0.0114 0.0207 0.0023 -0.0030 0.0056 0.0122 ( 61.93%) -0.7870* H 12 s(100.00%) -1.0000 0.0001 339. (0.00781) BD*( 1) C 11 - H 13 ( 38.13%) 0.6175* C 11 s( 24.20%)p 3.13( 75.74%)d 0.00( 0.06%) -0.0000 -0.4919 -0.0039 0.0003 -0.4581 -0.0043 -0.7361 0.0069 0.0741 -0.0119 -0.0186 0.0024 0.0042 0.0095 0.0122 ( 61.87%) -0.7866* H 13 s(100.00%) -1.0000 -0.0015 340. (0.00780) BD*( 1) C 11 - H 14 ( 38.11%) 0.6173* C 11 s( 24.21%)p 3.13( 75.73%)d 0.00( 0.06%) -0.0000 -0.4920 -0.0040 0.0003 0.3912 -0.0142 0.0069 -0.0016 -0.7772 -0.0019 0.0000 0.0178 0.0009 -0.0048 -0.0164 ( 61.89%) -0.7867* H 14 s(100.00%) -1.0000 -0.0015 341. (0.00712) BD*( 1) C 17 - H 18 ( 36.55%) 0.6045* C 17 s( 24.65%)p 3.05( 75.30%)d 0.00( 0.05%) -0.0000 0.4965 0.0030 -0.0002 -0.0102 0.0078 -0.7164 0.0098 0.4894 0.0083 0.0016 -0.0010 -0.0184 -0.0139 -0.0024 ( 63.45%) -0.7966* H 18 s(100.00%) 1.0000 0.0011 342. (0.00729) BD*( 1) C 17 - H 19 ( 36.80%) 0.6066* C 17 s( 24.05%)p 3.16( 75.90%)d 0.00( 0.06%) 0.0001 -0.4904 -0.0036 0.0002 -0.8041 -0.0037 -0.1132 -0.0018 0.3151 -0.0141 -0.0046 0.0154 0.0028 -0.0160 0.0053 ( 63.20%) -0.7950* H 19 s(100.00%) -1.0000 -0.0010 343. (0.00634) BD*( 1) C 17 - H 20 ( 38.32%) 0.6190* C 17 s( 24.08%)p 3.15( 75.86%)d 0.00( 0.06%) 0.0001 -0.4907 -0.0028 0.0007 0.1997 -0.0156 -0.6844 0.0085 -0.4999 -0.0113 0.0096 0.0057 -0.0185 0.0119 0.0022 ( 61.68%) -0.7854* H 20 s(100.00%) -1.0000 -0.0007 344. (0.02115) BD*( 1) C 24 - C 25 ( 49.05%) 0.7003* C 24 s( 34.81%)p 1.87( 65.15%)d 0.00( 0.04%) 0.0001 -0.5900 0.0062 -0.0007 0.0380 -0.0114 0.7303 0.0079 0.3411 0.0133 -0.0031 -0.0003 -0.0122 0.0135 0.0055 ( 50.95%) -0.7138* C 25 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) -0.0000 -0.5904 0.0054 -0.0022 -0.0638 -0.0171 -0.7345 -0.0112 -0.3271 0.0084 -0.0014 0.0010 -0.0141 0.0140 0.0046 345. (0.02300) BD*( 1) C 24 - C 29 ( 49.80%) 0.7057* C 24 s( 34.00%)p 1.94( 65.96%)d 0.00( 0.04%) 0.0001 -0.5831 0.0075 -0.0011 0.5478 0.0016 -0.2433 -0.0158 -0.5477 -0.0094 0.0053 0.0168 -0.0062 -0.0066 -0.0030 ( 50.20%) -0.7085* C 29 s( 35.59%)p 1.81( 64.37%)d 0.00( 0.04%) 0.0001 -0.5965 0.0077 -0.0010 -0.5597 -0.0119 0.2063 -0.0174 0.5362 0.0006 0.0066 0.0151 -0.0088 -0.0040 -0.0029 346. (0.31838) BD*( 2) C 24 - C 29 ( 48.31%) 0.6951* C 24 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0031 0.0017 -0.0000 -0.5648 0.0031 0.3751 -0.0003 -0.7348 0.0027 -0.0034 0.0067 0.0069 0.0104 -0.0130 ( 51.69%) -0.7190* C 29 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0004 0.0004 0.0000 -0.5672 -0.0005 0.3718 0.0023 -0.7346 -0.0022 0.0115 0.0026 0.0064 0.0022 0.0169 347. (0.01480) BD*( 1) C 25 - C 26 ( 49.88%) 0.7063* C 25 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) 0.0001 -0.5928 0.0110 0.0002 0.5886 -0.0019 0.5120 0.0328 -0.1950 0.0176 -0.0150 0.0087 0.0053 -0.0043 0.0075 ( 50.12%) -0.7079* C 26 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0000 -0.5932 0.0075 -0.0009 -0.6003 -0.0233 -0.4919 0.0132 0.2097 0.0248 -0.0168 0.0060 0.0038 -0.0004 0.0090 348. (0.31071) BD*( 2) C 25 - C 26 ( 51.68%) 0.7189* C 25 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 -0.0062 -0.0020 -0.0004 0.5623 -0.0017 -0.3725 0.0019 0.7379 -0.0039 0.0048 -0.0067 -0.0067 -0.0112 0.0150 ( 48.32%) -0.6951* C 26 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 -0.0008 -0.0002 0.5643 -0.0055 -0.3752 0.0045 0.7350 -0.0084 0.0078 0.0076 0.0125 0.0112 0.0045 349. (0.01377) BD*( 1) C 25 - H 36 ( 36.89%) 0.6073* C 25 s( 29.94%)p 2.34( 70.01%)d 0.00( 0.05%) -0.0004 0.5470 0.0128 -0.0014 0.5762 -0.0121 -0.2415 -0.0026 -0.5563 0.0113 -0.0069 -0.0185 0.0074 0.0073 0.0034 ( 63.11%) -0.7944* H 36 s(100.00%) 1.0000 0.0027 350. (0.01551) BD*( 1) C 26 - C 27 ( 50.46%) 0.7104* C 26 s( 34.89%)p 1.86( 65.07%)d 0.00( 0.04%) 0.0000 0.5906 -0.0083 0.0008 -0.5636 -0.0263 0.2058 -0.0253 0.5379 0.0073 -0.0069 -0.0164 0.0086 0.0051 0.0030 ( 49.54%) -0.7038* C 27 s( 35.55%)p 1.81( 64.42%)d 0.00( 0.04%) -0.0002 0.5961 -0.0106 -0.0004 0.5409 -0.0066 -0.2398 -0.0338 -0.5410 -0.0121 -0.0032 -0.0167 0.0040 0.0082 0.0022 351. (0.01199) BD*( 1) C 26 - H 35 ( 37.54%) 0.6127* C 26 s( 29.87%)p 2.35( 70.08%)d 0.00( 0.05%) -0.0003 0.5464 0.0123 -0.0014 -0.0423 0.0010 -0.7573 0.0138 -0.3539 0.0067 0.0023 0.0002 0.0151 -0.0157 -0.0054 ( 62.46%) -0.7903* H 35 s(100.00%) 1.0000 0.0015 352. (0.02209) BD*( 1) C 27 - C 28 ( 51.17%) 0.7153* C 27 s( 33.53%)p 1.98( 66.43%)d 0.00( 0.05%) -0.0000 0.5790 -0.0078 0.0021 0.0368 -0.0185 0.7356 0.0049 0.3482 0.0168 0.0036 -0.0003 0.0141 -0.0151 -0.0060 ( 48.83%) -0.6988* C 28 s( 37.83%)p 1.64( 62.13%)d 0.00( 0.03%) -0.0002 0.6151 -0.0018 0.0011 -0.0912 -0.0144 -0.7226 -0.0041 -0.3009 0.0091 0.0046 0.0014 0.0102 -0.0128 -0.0056 353. (0.38744) BD*( 2) C 27 - C 28 ( 54.65%) 0.7392* C 27 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0006 -0.0000 -0.0000 0.5661 0.0008 -0.3759 -0.0003 0.7333 0.0007 0.0074 0.0091 0.0140 0.0136 0.0026 ( 45.35%) -0.6734* C 28 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 0.0009 -0.0000 0.0000 0.5686 -0.0021 -0.3757 0.0017 0.7317 -0.0032 -0.0058 -0.0033 -0.0060 -0.0044 -0.0066 354. (0.01381) BD*( 1) C 27 - H 34 ( 36.35%) 0.6029* C 27 s( 30.89%)p 2.24( 69.06%)d 0.00( 0.05%) -0.0003 0.5557 0.0133 -0.0014 -0.6199 0.0125 -0.5087 0.0059 0.2174 -0.0067 0.0164 -0.0088 -0.0055 0.0043 -0.0082 ( 63.65%) -0.7978* H 34 s(100.00%) 1.0000 0.0029 355. (0.02115) BD*( 1) C 28 - C 29 ( 49.20%) 0.7015* C 28 s( 37.89%)p 1.64( 62.07%)d 0.00( 0.03%) 0.0002 -0.6156 0.0025 -0.0014 -0.5632 0.0066 -0.5238 -0.0123 0.1696 -0.0113 -0.0151 0.0043 0.0037 0.0001 0.0081 ( 50.80%) -0.7127* C 29 s( 33.90%)p 1.95( 66.05%)d 0.00( 0.05%) 0.0000 -0.5821 0.0112 -0.0009 0.6027 0.0148 0.5019 -0.0104 -0.2116 -0.0165 -0.0173 0.0072 0.0043 -0.0014 0.0090 356. (0.10438) BD*( 1) C 28 - N 31 ( 62.31%) 0.7894* C 28 s( 24.20%)p 3.13( 75.66%)d 0.01( 0.14%) -0.0001 0.4919 -0.0055 -0.0041 -0.5918 0.0000 0.2487 -0.0007 0.5870 -0.0004 -0.0131 -0.0294 0.0122 0.0125 0.0073 ( 37.69%) -0.6139* N 31 s( 36.30%)p 1.75( 63.67%)d 0.00( 0.03%) 0.0001 0.6010 0.0430 -0.0040 0.5416 -0.0205 -0.2256 0.0084 -0.5400 0.0203 -0.0091 -0.0121 0.0039 0.0075 0.0055 357. (0.01550) BD*( 1) C 29 - H 30 ( 36.30%) 0.6025* C 29 s( 30.49%)p 2.28( 69.47%)d 0.00( 0.05%) 0.0003 -0.5520 -0.0135 0.0017 -0.0314 0.0045 -0.7524 0.0134 -0.3568 0.0031 -0.0002 0.0011 -0.0153 0.0146 0.0046 ( 63.70%) -0.7981* H 30 s(100.00%) -1.0000 -0.0036 358. (0.05656) BD*( 1) N 31 - O 32 ( 51.43%) 0.7171* N 31 s( 31.79%)p 2.14( 68.11%)d 0.00( 0.10%) -0.0000 0.5631 -0.0280 0.0042 -0.6219 -0.0443 -0.4972 -0.0180 0.2103 0.0241 0.0260 -0.0071 -0.0108 0.0049 -0.0131 ( 48.57%) -0.6969* O 32 s( 25.12%)p 2.97( 74.74%)d 0.01( 0.14%) 0.0000 0.4998 -0.0372 0.0022 0.6345 -0.0126 0.5572 -0.0171 -0.1841 0.0005 0.0306 -0.0088 -0.0111 0.0052 -0.0158 359. (0.05667) BD*( 1) N 31 - O 33 ( 51.43%) 0.7172* N 31 s( 31.80%)p 2.14( 68.09%)d 0.00( 0.10%) -0.0000 0.5632 -0.0280 0.0042 0.0429 -0.0117 0.7390 0.0413 0.3606 0.0319 0.0030 0.0053 0.0202 -0.0234 -0.0068 ( 48.57%) -0.6969* O 33 s( 25.13%)p 2.97( 74.73%)d 0.01( 0.14%) 0.0000 0.4999 -0.0372 0.0022 -0.0972 0.0073 -0.7796 0.0194 -0.3601 0.0050 0.0049 0.0051 0.0241 -0.0268 -0.0082 360. (0.62585) BD*( 2) N 31 - O 33 ( 60.18%) 0.7758* N 31 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0028 -0.0001 0.0001 0.5605 -0.0142 -0.3900 0.0106 0.7282 -0.0184 0.0235 0.0170 0.0269 0.0231 0.0251 ( 39.82%) -0.6310* O 33 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) -0.0000 0.0030 -0.0001 -0.0000 0.5586 -0.0082 -0.4019 0.0060 0.7237 -0.0107 -0.0238 -0.0142 -0.0232 -0.0192 -0.0279 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - N 2 98.7 107.9 99.7 108.6 1.3 -- -- -- 2. BD ( 1) C 1 - C 6 47.7 359.3 -- -- -- 133.3 178.2 1.3 3. BD ( 1) C 1 - C 24 75.3 219.1 74.9 216.5 2.5 -- -- -- 4. BD ( 1) C 1 - H 37 149.7 318.0 151.9 322.3 3.0 -- -- -- 5. BD ( 1) N 2 - C 3 47.0 88.6 -- -- -- 136.3 263.5 4.9 6. BD ( 1) N 2 - H 23 139.2 164.5 141.0 166.6 2.3 -- -- -- 7. BD ( 1) C 3 - N 4 37.3 339.9 34.8 345.7 4.3 -- -- -- 8. BD ( 1) C 3 - O 22 94.8 118.1 88.2 131.9 15.2 77.2 282.4 17.5 9. BD ( 2) C 3 - O 22 94.8 118.1 118.8 39.5 77.7 117.5 13.6 79.4 10. BD ( 1) N 4 - C 5 85.8 308.7 84.7 308.3 1.1 92.9 129.2 1.4 11. BD ( 1) N 4 - H 21 50.2 83.8 49.2 82.7 1.4 -- -- -- 12. BD ( 1) C 5 - C 6 131.3 263.7 129.5 264.7 2.0 46.6 82.1 2.4 13. BD ( 2) C 5 - C 6 131.3 263.7 128.3 36.1 89.3 128.8 40.0 89.5 14. BD ( 1) C 5 - C 17 41.4 6.4 42.3 5.6 1.1 -- -- -- 15. BD ( 1) C 6 - C 7 94.3 307.2 91.8 308.3 2.7 -- -- -- 16. BD ( 1) C 7 - O 8 135.1 261.6 133.2 262.4 2.0 43.5 82.6 1.5 17. BD ( 2) C 7 - O 8 135.1 261.6 128.2 40.7 88.9 126.6 42.0 89.2 18. BD ( 1) C 7 - O 9 46.9 356.7 48.8 353.0 3.3 132.5 175.5 1.0 20. BD ( 1) C 10 - C 11 42.6 6.2 42.1 7.8 1.2 -- -- -- 21. BD ( 1) C 10 - H 15 86.0 237.1 85.5 236.2 1.0 -- -- -- 22. BD ( 1) C 10 - H 16 154.6 1.0 154.7 3.4 1.0 -- -- -- 23. BD ( 1) C 11 - H 12 92.5 309.3 91.7 309.9 1.0 -- -- -- 26. BD ( 1) C 17 - H 18 55.9 270.3 54.8 269.8 1.1 -- -- -- 29. BD ( 1) C 24 - C 25 114.3 265.8 115.6 267.9 2.4 67.0 83.8 2.2 30. BD ( 1) C 24 - C 29 47.8 158.0 47.5 154.8 2.4 131.7 341.7 2.8 31. BD ( 2) C 24 - C 29 47.8 158.0 137.3 146.3 90.1 137.3 146.6 89.9 32. BD ( 1) C 25 - C 26 75.5 220.2 77.5 222.9 3.3 106.6 37.5 3.3 33. BD ( 2) C 25 - C 26 75.5 220.2 137.5 146.5 90.1 137.3 146.4 89.9 35. BD ( 1) C 26 - C 27 47.8 158.3 48.5 163.0 3.5 132.7 332.9 4.0 37. BD ( 1) C 27 - C 28 65.9 85.2 63.8 88.6 3.8 111.7 261.7 4.0 38. BD ( 2) C 27 - C 28 65.9 85.2 42.8 326.4 90.0 43.0 326.6 90.0 39. BD ( 1) C 27 - H 34 74.4 218.7 75.0 219.6 1.1 -- -- -- 40. BD ( 1) C 28 - C 29 104.1 41.1 101.6 43.9 3.8 73.9 218.5 3.2 43. BD ( 1) N 31 - O 32 77.4 221.1 74.4 217.7 4.5 -- -- -- 44. BD ( 1) N 31 - O 33 65.6 83.5 63.3 87.7 4.5 -- -- -- 45. BD ( 2) N 31 - O 33 65.6 83.5 43.1 325.2 89.6 43.6 324.3 89.6 68. LP ( 1) N 2 -- -- 119.5 20.1 -- -- -- -- 69. LP ( 1) N 4 -- -- 59.0 209.6 -- -- -- -- 70. LP ( 1) O 8 -- -- 134.1 263.6 -- -- -- -- 71. LP ( 2) O 8 -- -- 111.8 149.2 -- -- -- -- 72. LP ( 1) O 9 -- -- 44.2 78.1 -- -- -- -- 73. LP ( 2) O 9 -- -- 52.4 221.0 -- -- -- -- 74. LP ( 1) O 22 -- -- 95.0 118.0 -- -- -- -- 75. LP ( 2) O 22 -- -- 29.4 36.4 -- -- -- -- 76. LP ( 1) O 32 -- -- 74.3 217.6 -- -- -- -- 77. LP ( 2) O 32 -- -- 130.4 298.9 -- -- -- -- 78. LP ( 3) O 32 -- -- 136.6 144.7 -- -- -- -- 79. LP ( 1) O 33 -- -- 62.6 87.8 -- -- -- -- 80. LP ( 2) O 33 -- -- 122.7 11.8 -- -- -- -- 324. BD*( 2) C 3 - O 22 94.8 118.1 118.8 39.5 77.7 117.5 13.6 79.4 328. BD*( 2) C 5 - C 6 131.3 263.7 128.3 36.1 89.3 128.8 40.0 89.5 332. BD*( 2) C 7 - O 8 135.1 261.6 128.2 40.7 88.9 126.6 42.0 89.2 346. BD*( 2) C 24 - C 29 47.8 158.0 137.3 146.3 90.1 137.3 146.6 89.9 348. BD*( 2) C 25 - C 26 75.5 220.2 137.5 146.5 90.1 137.3 146.4 89.9 353. BD*( 2) C 27 - C 28 65.9 85.2 42.8 326.4 90.0 43.0 326.6 90.0 360. BD*( 2) N 31 - O 33 65.6 83.5 43.1 325.2 89.6 43.6 324.3 89.6 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - N 2 /102. RY*( 2) C 3 1.50 1.86 0.047 1. BD ( 1) C 1 - N 2 /132. RY*( 2) C 6 0.75 1.84 0.033 1. BD ( 1) C 1 - N 2 /222. RY*( 2) C 24 0.68 1.88 0.032 1. BD ( 1) C 1 - N 2 /320. BD*( 1) N 2 - C 3 0.87 1.22 0.029 1. BD ( 1) C 1 - N 2 /323. BD*( 1) C 3 - O 22 3.26 1.32 0.059 1. BD ( 1) C 1 - N 2 /324. BD*( 2) C 3 - O 22 0.63 0.79 0.022 1. BD ( 1) C 1 - N 2 /330. BD*( 1) C 6 - C 7 1.57 1.21 0.039 1. BD ( 1) C 1 - N 2 /344. BD*( 1) C 24 - C 25 1.18 1.32 0.035 2. BD ( 1) C 1 - C 6 /122. RY*( 2) C 5 1.42 1.46 0.041 2. BD ( 1) C 1 - C 6 /141. RY*( 1) C 7 1.18 1.50 0.038 2. BD ( 1) C 1 - C 6 /223. RY*( 3) C 24 1.12 1.44 0.036 2. BD ( 1) C 1 - C 6 /318. BD*( 1) C 1 - C 24 1.11 1.00 0.030 2. BD ( 1) C 1 - C 6 /319. BD*( 1) C 1 - H 37 0.94 1.07 0.028 2. BD ( 1) C 1 - C 6 /321. BD*( 1) N 2 - H 23 2.43 1.07 0.046 2. BD ( 1) C 1 - C 6 /327. BD*( 1) C 5 - C 6 3.08 1.24 0.055 2. BD ( 1) C 1 - C 6 /329. BD*( 1) C 5 - C 17 4.80 1.01 0.063 2. BD ( 1) C 1 - C 6 /330. BD*( 1) C 6 - C 7 1.02 1.08 0.030 2. BD ( 1) C 1 - C 6 /333. BD*( 1) C 7 - O 9 3.15 0.99 0.051 2. BD ( 1) C 1 - C 6 /344. BD*( 1) C 24 - C 25 0.68 1.18 0.025 2. BD ( 1) C 1 - C 6 /346. BD*( 2) C 24 - C 29 1.94 0.64 0.034 3. BD ( 1) C 1 - C 24 / 91. RY*( 1) N 2 1.10 1.56 0.037 3. BD ( 1) C 1 - C 24 /132. RY*( 2) C 6 0.67 1.72 0.031 3. BD ( 1) C 1 - C 24 /133. RY*( 3) C 6 0.60 1.66 0.028 3. BD ( 1) C 1 - C 24 /231. RY*( 1) C 25 1.51 1.90 0.048 3. BD ( 1) C 1 - C 24 /271. RY*( 1) C 29 0.96 1.84 0.038 3. BD ( 1) C 1 - C 24 /272. RY*( 2) C 29 0.58 1.52 0.027 3. BD ( 1) C 1 - C 24 /317. BD*( 1) C 1 - C 6 1.27 1.01 0.032 3. BD ( 1) C 1 - C 24 /319. BD*( 1) C 1 - H 37 0.61 1.07 0.023 3. BD ( 1) C 1 - C 24 /320. BD*( 1) N 2 - C 3 0.74 1.09 0.026 3. BD ( 1) C 1 - C 24 /327. BD*( 1) C 5 - C 6 0.65 1.24 0.025 3. BD ( 1) C 1 - C 24 /328. BD*( 2) C 5 - C 6 2.05 0.65 0.034 3. BD ( 1) C 1 - C 24 /344. BD*( 1) C 24 - C 25 1.88 1.19 0.042 3. BD ( 1) C 1 - C 24 /345. BD*( 1) C 24 - C 29 1.99 1.19 0.044 3. BD ( 1) C 1 - C 24 /347. BD*( 1) C 25 - C 26 2.17 1.19 0.046 3. BD ( 1) C 1 - C 24 /355. BD*( 1) C 28 - C 29 2.35 1.19 0.047 4. BD ( 1) C 1 - H 37 /133. RY*( 3) C 6 0.82 1.55 0.032 4. BD ( 1) C 1 - H 37 /222. RY*( 2) C 24 0.61 1.64 0.028 4. BD ( 1) C 1 - H 37 /317. BD*( 1) C 1 - C 6 0.83 0.90 0.024 4. BD ( 1) C 1 - H 37 /320. BD*( 1) N 2 - C 3 3.47 0.98 0.053 4. BD ( 1) C 1 - H 37 /327. BD*( 1) C 5 - C 6 2.61 1.13 0.049 4. BD ( 1) C 1 - H 37 /328. BD*( 2) C 5 - C 6 1.37 0.54 0.026 4. BD ( 1) C 1 - H 37 /345. BD*( 1) C 24 - C 29 3.80 1.08 0.057 5. BD ( 1) N 2 - C 3 / 82. RY*( 2) C 1 2.24 1.57 0.053 5. BD ( 1) N 2 - C 3 /316. BD*( 1) C 1 - N 2 1.13 1.18 0.033 5. BD ( 1) N 2 - C 3 /321. BD*( 1) N 2 - H 23 0.56 1.29 0.024 5. BD ( 1) N 2 - C 3 /323. BD*( 1) C 3 - O 22 0.92 1.41 0.032 5. BD ( 1) N 2 - C 3 /326. BD*( 1) N 4 - H 21 1.91 1.27 0.044 6. BD ( 1) N 2 - H 23 / 81. RY*( 1) C 1 0.56 1.82 0.029 6. BD ( 1) N 2 - H 23 /101. RY*( 1) C 3 1.07 1.44 0.035 6. BD ( 1) N 2 - H 23 /317. BD*( 1) C 1 - C 6 2.05 1.04 0.041 6. BD ( 1) N 2 - H 23 /322. BD*( 1) C 3 - N 4 5.04 1.06 0.066 7. BD ( 1) C 3 - N 4 / 94. RY*( 4) N 2 0.56 2.30 0.032 7. BD ( 1) C 3 - N 4 /121. RY*( 1) C 5 1.37 2.05 0.047 7. BD ( 1) C 3 - N 4 /122. RY*( 2) C 5 1.72 1.65 0.048 7. BD ( 1) C 3 - N 4 /210. RY*( 1) O 22 0.56 2.08 0.031 7. BD ( 1) C 3 - N 4 /321. BD*( 1) N 2 - H 23 2.31 1.26 0.048 7. BD ( 1) C 3 - N 4 /325. BD*( 1) N 4 - C 5 1.63 1.25 0.040 7. BD ( 1) C 3 - N 4 /329. BD*( 1) C 5 - C 17 2.04 1.20 0.044 8. BD ( 1) C 3 - O 22 /101. RY*( 1) C 3 1.20 1.81 0.042 8. BD ( 1) C 3 - O 22 /316. BD*( 1) C 1 - N 2 1.57 1.36 0.041 8. BD ( 1) C 3 - O 22 /320. BD*( 1) N 2 - C 3 1.30 1.48 0.040 8. BD ( 1) C 3 - O 22 /322. BD*( 1) C 3 - N 4 0.67 1.42 0.028 8. BD ( 1) C 3 - O 22 /325. BD*( 1) N 4 - C 5 1.67 1.46 0.044 9. BD ( 2) C 3 - O 22 /316. BD*( 1) C 1 - N 2 0.56 0.74 0.018 9. BD ( 2) C 3 - O 22 /324. BD*( 2) C 3 - O 22 2.15 0.44 0.030 10. BD ( 1) N 4 - C 5 /102. RY*( 2) C 3 1.20 1.94 0.043 10. BD ( 1) N 4 - C 5 /131. RY*( 1) C 6 1.19 2.06 0.044 10. BD ( 1) N 4 - C 5 /322. BD*( 1) C 3 - N 4 1.08 1.24 0.033 10. BD ( 1) N 4 - C 5 /323. BD*( 1) C 3 - O 22 2.26 1.40 0.050 10. BD ( 1) N 4 - C 5 /326. BD*( 1) N 4 - H 21 0.75 1.27 0.028 10. BD ( 1) N 4 - C 5 /327. BD*( 1) C 5 - C 6 2.10 1.45 0.049 10. BD ( 1) N 4 - C 5 /330. BD*( 1) C 6 - C 7 2.98 1.29 0.056 11. BD ( 1) N 4 - H 21 /101. RY*( 1) C 3 0.86 1.46 0.032 11. BD ( 1) N 4 - H 21 /121. RY*( 1) C 5 1.58 1.92 0.049 11. BD ( 1) N 4 - H 21 /320. BD*( 1) N 2 - C 3 3.81 1.14 0.060 11. BD ( 1) N 4 - H 21 /325. BD*( 1) N 4 - C 5 0.60 1.12 0.023 11. BD ( 1) N 4 - H 21 /327. BD*( 1) C 5 - C 6 3.33 1.29 0.059 12. BD ( 1) C 5 - C 6 / 81. RY*( 1) C 1 0.74 1.92 0.034 12. BD ( 1) C 5 - C 6 /111. RY*( 1) N 4 0.73 2.27 0.037 12. BD ( 1) C 5 - C 6 /196. RY*( 1) C 17 0.66 1.55 0.029 12. BD ( 1) C 5 - C 6 /317. BD*( 1) C 1 - C 6 2.70 1.14 0.050 12. BD ( 1) C 5 - C 6 /325. BD*( 1) N 4 - C 5 1.51 1.19 0.038 12. BD ( 1) C 5 - C 6 /326. BD*( 1) N 4 - H 21 2.26 1.19 0.046 12. BD ( 1) C 5 - C 6 /329. BD*( 1) C 5 - C 17 2.83 1.14 0.051 12. BD ( 1) C 5 - C 6 /330. BD*( 1) C 6 - C 7 2.86 1.21 0.053 12. BD ( 1) C 5 - C 6 /331. BD*( 1) C 7 - O 8 1.51 1.34 0.040 12. BD ( 1) C 5 - C 6 /343. BD*( 1) C 17 - H 20 0.52 1.18 0.022 13. BD ( 2) C 5 - C 6 /112. RY*( 2) N 4 1.02 1.23 0.033 13. BD ( 2) C 5 - C 6 /145. RY*( 5) C 7 0.89 2.00 0.039 13. BD ( 2) C 5 - C 6 /197. RY*( 2) C 17 0.61 1.36 0.027 13. BD ( 2) C 5 - C 6 /316. BD*( 1) C 1 - N 2 0.66 0.62 0.019 13. BD ( 2) C 5 - C 6 /318. BD*( 1) C 1 - C 24 3.68 0.66 0.045 13. BD ( 2) C 5 - C 6 /319. BD*( 1) C 1 - H 37 1.58 0.73 0.031 13. BD ( 2) C 5 - C 6 /328. BD*( 2) C 5 - C 6 3.64 0.31 0.031 13. BD ( 2) C 5 - C 6 /332. BD*( 2) C 7 - O 8 24.20 0.29 0.078 13. BD ( 2) C 5 - C 6 /341. BD*( 1) C 17 - H 18 1.06 0.72 0.026 13. BD ( 2) C 5 - C 6 /342. BD*( 1) C 17 - H 19 1.66 0.71 0.032 14. BD ( 1) C 5 - C 17 /111. RY*( 1) N 4 0.98 2.17 0.041 14. BD ( 1) C 5 - C 17 /131. RY*( 1) C 6 1.14 1.88 0.041 14. BD ( 1) C 5 - C 17 /132. RY*( 2) C 6 0.55 1.75 0.028 14. BD ( 1) C 5 - C 17 /133. RY*( 3) C 6 0.68 1.69 0.030 14. BD ( 1) C 5 - C 17 /317. BD*( 1) C 1 - C 6 3.45 1.04 0.054 14. BD ( 1) C 5 - C 17 /322. BD*( 1) C 3 - N 4 3.43 1.06 0.055 14. BD ( 1) C 5 - C 17 /327. BD*( 1) C 5 - C 6 3.70 1.27 0.061 14. BD ( 1) C 5 - C 17 /341. BD*( 1) C 17 - H 18 0.58 1.10 0.023 14. BD ( 1) C 5 - C 17 /342. BD*( 1) C 17 - H 19 0.52 1.09 0.021 15. BD ( 1) C 6 - C 7 / 81. RY*( 1) C 1 1.21 1.85 0.042 15. BD ( 1) C 6 - C 7 /121. RY*( 1) C 5 2.11 1.93 0.057 15. BD ( 1) C 6 - C 7 /151. RY*( 1) O 8 0.98 2.14 0.041 15. BD ( 1) C 6 - C 7 /161. RY*( 1) O 9 0.51 1.97 0.029 15. BD ( 1) C 6 - C 7 /171. RY*( 1) C 10 0.70 1.61 0.030 15. BD ( 1) C 6 - C 7 /316. BD*( 1) C 1 - N 2 1.54 1.03 0.036 15. BD ( 1) C 6 - C 7 /317. BD*( 1) C 1 - C 6 0.93 1.07 0.028 15. BD ( 1) C 6 - C 7 /325. BD*( 1) N 4 - C 5 3.38 1.13 0.055 15. BD ( 1) C 6 - C 7 /327. BD*( 1) C 5 - C 6 4.29 1.30 0.067 15. BD ( 1) C 6 - C 7 /331. BD*( 1) C 7 - O 8 1.03 1.27 0.032 15. BD ( 1) C 6 - C 7 /334. BD*( 1) O 9 - C 10 3.27 0.94 0.050 16. BD ( 1) C 7 - O 8 /131. RY*( 1) C 6 1.06 2.29 0.044 16. BD ( 1) C 7 - O 8 /141. RY*( 1) C 7 1.55 1.95 0.049 16. BD ( 1) C 7 - O 8 /327. BD*( 1) C 5 - C 6 1.35 1.68 0.043 16. BD ( 1) C 7 - O 8 /330. BD*( 1) C 6 - C 7 1.79 1.52 0.047 17. BD ( 2) C 7 - O 8 /328. BD*( 2) C 5 - C 6 4.82 0.40 0.042 17. BD ( 2) C 7 - O 8 /332. BD*( 2) C 7 - O 8 0.94 0.38 0.018 18. BD ( 1) C 7 - O 9 /131. RY*( 1) C 6 0.62 2.14 0.033 18. BD ( 1) C 7 - O 9 /141. RY*( 1) C 7 0.54 1.80 0.028 18. BD ( 1) C 7 - O 9 /317. BD*( 1) C 1 - C 6 1.69 1.30 0.042 18. BD ( 1) C 7 - O 9 /335. BD*( 1) C 10 - C 11 0.95 1.30 0.031 19. BD ( 1) O 9 - C 10 /141. RY*( 1) C 7 1.36 1.69 0.043 19. BD ( 1) O 9 - C 10 /147. RY*( 7) C 7 0.58 3.54 0.040 19. BD ( 1) O 9 - C 10 /330. BD*( 1) C 6 - C 7 3.00 1.26 0.056 19. BD ( 1) O 9 - C 10 /338. BD*( 1) C 11 - H 12 1.29 1.25 0.036 20. BD ( 1) C 10 - C 11 /161. RY*( 1) O 9 0.91 1.91 0.037 20. BD ( 1) C 10 - C 11 /333. BD*( 1) C 7 - O 9 2.04 0.99 0.041 20. BD ( 1) C 10 - C 11 /339. BD*( 1) C 11 - H 13 0.50 1.07 0.021 20. BD ( 1) C 10 - C 11 /340. BD*( 1) C 11 - H 14 0.50 1.07 0.021 21. BD ( 1) C 10 - H 15 /162. RY*( 2) O 9 0.65 1.62 0.029 21. BD ( 1) C 10 - H 15 /182. RY*( 2) C 11 0.59 1.47 0.026 21. BD ( 1) C 10 - H 15 /339. BD*( 1) C 11 - H 13 2.78 0.96 0.046 22. BD ( 1) C 10 - H 16 /162. RY*( 2) O 9 0.66 1.62 0.029 22. BD ( 1) C 10 - H 16 /182. RY*( 2) C 11 0.59 1.47 0.026 22. BD ( 1) C 10 - H 16 /340. BD*( 1) C 11 - H 14 2.78 0.96 0.046 23. BD ( 1) C 11 - H 12 /334. BD*( 1) O 9 - C 10 4.49 0.76 0.053 24. BD ( 1) C 11 - H 13 /334. BD*( 1) O 9 - C 10 0.53 0.76 0.018 24. BD ( 1) C 11 - H 13 /336. BD*( 1) C 10 - H 15 2.64 0.96 0.045 25. BD ( 1) C 11 - H 14 /334. BD*( 1) O 9 - C 10 0.52 0.76 0.018 25. BD ( 1) C 11 - H 14 /337. BD*( 1) C 10 - H 16 2.64 0.96 0.045 26. BD ( 1) C 17 - H 18 /325. BD*( 1) N 4 - C 5 2.22 0.96 0.041 26. BD ( 1) C 17 - H 18 /328. BD*( 2) C 5 - C 6 3.18 0.55 0.039 27. BD ( 1) C 17 - H 19 /325. BD*( 1) N 4 - C 5 1.24 0.96 0.031 27. BD ( 1) C 17 - H 19 /328. BD*( 2) C 5 - C 6 4.17 0.55 0.045 28. BD ( 1) C 17 - H 20 /122. RY*( 2) C 5 0.55 1.37 0.025 28. BD ( 1) C 17 - H 20 /325. BD*( 1) N 4 - C 5 0.78 0.97 0.025 28. BD ( 1) C 17 - H 20 /327. BD*( 1) C 5 - C 6 4.32 1.14 0.063 29. BD ( 1) C 24 - C 25 / 81. RY*( 1) C 1 1.27 1.87 0.044 29. BD ( 1) C 24 - C 25 /241. RY*( 1) C 26 0.68 1.98 0.033 29. BD ( 1) C 24 - C 25 /242. RY*( 2) C 26 1.56 1.40 0.042 29. BD ( 1) C 24 - C 25 /272. RY*( 2) C 29 0.90 1.60 0.034 29. BD ( 1) C 24 - C 25 /316. BD*( 1) C 1 - N 2 0.92 1.04 0.028 29. BD ( 1) C 24 - C 25 /318. BD*( 1) C 1 - C 24 1.69 1.08 0.038 29. BD ( 1) C 24 - C 25 /345. BD*( 1) C 24 - C 29 3.38 1.27 0.059 29. BD ( 1) C 24 - C 25 /347. BD*( 1) C 25 - C 26 2.41 1.27 0.049 29. BD ( 1) C 24 - C 25 /349. BD*( 1) C 25 - H 36 1.18 1.18 0.033 29. BD ( 1) C 24 - C 25 /351. BD*( 1) C 26 - H 35 2.06 1.17 0.044 29. BD ( 1) C 24 - C 25 /357. BD*( 1) C 29 - H 30 2.30 1.18 0.046 30. BD ( 1) C 24 - C 29 / 81. RY*( 1) C 1 1.58 1.87 0.049 30. BD ( 1) C 24 - C 29 /232. RY*( 2) C 25 0.54 1.48 0.025 30. BD ( 1) C 24 - C 29 /261. RY*( 1) C 28 1.75 1.83 0.051 30. BD ( 1) C 24 - C 29 /262. RY*( 2) C 28 0.92 1.89 0.037 30. BD ( 1) C 24 - C 29 /318. BD*( 1) C 1 - C 24 1.57 1.09 0.037 30. BD ( 1) C 24 - C 29 /344. BD*( 1) C 24 - C 25 3.28 1.27 0.058 30. BD ( 1) C 24 - C 29 /349. BD*( 1) C 25 - H 36 1.97 1.18 0.043 30. BD ( 1) C 24 - C 29 /355. BD*( 1) C 28 - C 29 3.10 1.27 0.056 30. BD ( 1) C 24 - C 29 /356. BD*( 1) C 28 - N 31 4.30 0.99 0.059 30. BD ( 1) C 24 - C 29 /357. BD*( 1) C 29 - H 30 1.51 1.18 0.038 31. BD ( 2) C 24 - C 29 /233. RY*( 3) C 25 0.82 1.01 0.028 31. BD ( 2) C 24 - C 29 /234. RY*( 4) C 25 0.57 2.16 0.035 31. BD ( 2) C 24 - C 29 /264. RY*( 4) C 28 0.53 1.22 0.025 31. BD ( 2) C 24 - C 29 /316. BD*( 1) C 1 - N 2 1.76 0.60 0.032 31. BD ( 2) C 24 - C 29 /317. BD*( 1) C 1 - C 6 2.45 0.65 0.039 31. BD ( 2) C 24 - C 29 /328. BD*( 2) C 5 - C 6 0.75 0.29 0.014 31. BD ( 2) C 24 - C 29 /348. BD*( 2) C 25 - C 26 20.87 0.28 0.070 31. BD ( 2) C 24 - C 29 /353. BD*( 2) C 27 - C 28 20.73 0.27 0.068 32. BD ( 1) C 25 - C 26 /222. RY*( 2) C 24 2.17 1.83 0.056 32. BD ( 1) C 25 - C 26 /252. RY*( 2) C 27 2.04 1.55 0.050 32. BD ( 1) C 25 - C 26 /318. BD*( 1) C 1 - C 24 3.43 1.08 0.055 32. BD ( 1) C 25 - C 26 /344. BD*( 1) C 24 - C 25 2.79 1.27 0.053 32. BD ( 1) C 25 - C 26 /349. BD*( 1) C 25 - H 36 1.20 1.18 0.034 32. BD ( 1) C 25 - C 26 /350. BD*( 1) C 26 - C 27 2.46 1.28 0.050 32. BD ( 1) C 25 - C 26 /351. BD*( 1) C 26 - H 35 1.13 1.17 0.033 32. BD ( 1) C 25 - C 26 /354. BD*( 1) C 27 - H 34 2.37 1.18 0.047 33. BD ( 2) C 25 - C 26 /254. RY*( 4) C 27 1.19 1.74 0.045 33. BD ( 2) C 25 - C 26 /346. BD*( 2) C 24 - C 29 19.10 0.28 0.066 33. BD ( 2) C 25 - C 26 /353. BD*( 2) C 27 - C 28 23.82 0.27 0.072 34. BD ( 1) C 25 - H 36 /221. RY*( 1) C 24 1.55 1.81 0.047 34. BD ( 1) C 25 - H 36 /241. RY*( 1) C 26 1.09 1.80 0.040 34. BD ( 1) C 25 - H 36 /344. BD*( 1) C 24 - C 25 1.12 1.09 0.031 34. BD ( 1) C 25 - H 36 /345. BD*( 1) C 24 - C 29 4.25 1.10 0.061 34. BD ( 1) C 25 - H 36 /347. BD*( 1) C 25 - C 26 0.85 1.09 0.027 34. BD ( 1) C 25 - H 36 /350. BD*( 1) C 26 - C 27 3.62 1.10 0.056 35. BD ( 1) C 26 - C 27 /231. RY*( 1) C 25 0.64 1.99 0.032 35. BD ( 1) C 26 - C 27 /232. RY*( 2) C 25 1.47 1.48 0.042 35. BD ( 1) C 26 - C 27 /261. RY*( 1) C 28 1.43 1.83 0.046 35. BD ( 1) C 26 - C 27 /262. RY*( 2) C 28 1.08 1.89 0.040 35. BD ( 1) C 26 - C 27 /347. BD*( 1) C 25 - C 26 2.41 1.28 0.050 35. BD ( 1) C 26 - C 27 /349. BD*( 1) C 25 - H 36 2.14 1.18 0.045 35. BD ( 1) C 26 - C 27 /351. BD*( 1) C 26 - H 35 1.08 1.17 0.032 35. BD ( 1) C 26 - C 27 /352. BD*( 1) C 27 - C 28 2.75 1.27 0.053 35. BD ( 1) C 26 - C 27 /354. BD*( 1) C 27 - H 34 1.39 1.18 0.036 35. BD ( 1) C 26 - C 27 /356. BD*( 1) C 28 - N 31 4.67 0.99 0.062 36. BD ( 1) C 26 - H 35 /231. RY*( 1) C 25 1.06 1.81 0.039 36. BD ( 1) C 26 - H 35 /251. RY*( 1) C 27 0.76 1.68 0.032 36. BD ( 1) C 26 - H 35 /344. BD*( 1) C 24 - C 25 3.81 1.10 0.058 36. BD ( 1) C 26 - H 35 /347. BD*( 1) C 25 - C 26 0.84 1.10 0.027 36. BD ( 1) C 26 - H 35 /350. BD*( 1) C 26 - C 27 0.82 1.10 0.027 36. BD ( 1) C 26 - H 35 /352. BD*( 1) C 27 - C 28 3.66 1.09 0.056 37. BD ( 1) C 27 - C 28 /241. RY*( 1) C 26 0.82 2.00 0.036 37. BD ( 1) C 27 - C 28 /242. RY*( 2) C 26 1.41 1.42 0.040 37. BD ( 1) C 27 - C 28 /271. RY*( 1) C 29 0.75 1.94 0.034 37. BD ( 1) C 27 - C 28 /282. RY*( 1) N 31 1.15 1.87 0.041 37. BD ( 1) C 27 - C 28 /350. BD*( 1) C 26 - C 27 2.25 1.29 0.048 37. BD ( 1) C 27 - C 28 /351. BD*( 1) C 26 - H 35 2.31 1.19 0.047 37. BD ( 1) C 27 - C 28 /354. BD*( 1) C 27 - H 34 1.30 1.20 0.035 37. BD ( 1) C 27 - C 28 /355. BD*( 1) C 28 - C 29 4.49 1.28 0.068 37. BD ( 1) C 27 - C 28 /357. BD*( 1) C 29 - H 30 1.88 1.19 0.042 37. BD ( 1) C 27 - C 28 /359. BD*( 1) N 31 - O 33 2.17 1.14 0.045 38. BD ( 2) C 27 - C 28 /244. RY*( 4) C 26 1.34 1.01 0.036 38. BD ( 2) C 27 - C 28 /273. RY*( 3) C 29 1.89 1.11 0.045 38. BD ( 2) C 27 - C 28 /287. RY*( 6) N 31 0.86 1.92 0.040 38. BD ( 2) C 27 - C 28 /346. BD*( 2) C 24 - C 29 20.84 0.30 0.071 38. BD ( 2) C 27 - C 28 /348. BD*( 2) C 25 - C 26 16.94 0.30 0.064 38. BD ( 2) C 27 - C 28 /360. BD*( 2) N 31 - O 33 28.16 0.15 0.062 39. BD ( 1) C 27 - H 34 /241. RY*( 1) C 26 1.07 1.81 0.039 39. BD ( 1) C 27 - H 34 /262. RY*( 2) C 28 1.59 1.72 0.047 39. BD ( 1) C 27 - H 34 /347. BD*( 1) C 25 - C 26 3.45 1.10 0.055 39. BD ( 1) C 27 - H 34 /350. BD*( 1) C 26 - C 27 1.11 1.11 0.031 39. BD ( 1) C 27 - H 34 /352. BD*( 1) C 27 - C 28 1.00 1.09 0.030 39. BD ( 1) C 27 - H 34 /355. BD*( 1) C 28 - C 29 4.54 1.10 0.063 39. BD ( 1) C 27 - H 34 /356. BD*( 1) C 28 - N 31 0.68 0.82 0.022 40. BD ( 1) C 28 - C 29 /221. RY*( 1) C 24 1.90 2.00 0.055 40. BD ( 1) C 28 - C 29 /222. RY*( 2) C 24 0.85 1.85 0.036 40. BD ( 1) C 28 - C 29 /251. RY*( 1) C 27 0.82 1.87 0.035 40. BD ( 1) C 28 - C 29 /282. RY*( 1) N 31 1.18 1.87 0.042 40. BD ( 1) C 28 - C 29 /318. BD*( 1) C 1 - C 24 3.45 1.10 0.055 40. BD ( 1) C 28 - C 29 /345. BD*( 1) C 24 - C 29 2.92 1.29 0.055 40. BD ( 1) C 28 - C 29 /352. BD*( 1) C 27 - C 28 4.43 1.28 0.067 40. BD ( 1) C 28 - C 29 /354. BD*( 1) C 27 - H 34 1.84 1.20 0.042 40. BD ( 1) C 28 - C 29 /357. BD*( 1) C 29 - H 30 1.46 1.19 0.037 40. BD ( 1) C 28 - C 29 /358. BD*( 1) N 31 - O 32 2.13 1.14 0.044 41. BD ( 1) C 28 - N 31 /251. RY*( 1) C 27 0.97 1.95 0.039 41. BD ( 1) C 28 - N 31 /271. RY*( 1) C 29 1.09 2.02 0.042 41. BD ( 1) C 28 - N 31 /292. RY*( 1) O 32 1.79 1.95 0.053 41. BD ( 1) C 28 - N 31 /302. RY*( 1) O 33 1.77 1.96 0.053 41. BD ( 1) C 28 - N 31 /345. BD*( 1) C 24 - C 29 1.65 1.38 0.043 41. BD ( 1) C 28 - N 31 /350. BD*( 1) C 26 - C 27 1.46 1.38 0.040 41. BD ( 1) C 28 - N 31 /352. BD*( 1) C 27 - C 28 0.57 1.36 0.025 41. BD ( 1) C 28 - N 31 /355. BD*( 1) C 28 - C 29 0.62 1.37 0.026 42. BD ( 1) C 29 - H 30 /221. RY*( 1) C 24 1.33 1.82 0.044 42. BD ( 1) C 29 - H 30 /262. RY*( 2) C 28 1.59 1.72 0.047 42. BD ( 1) C 29 - H 30 /344. BD*( 1) C 24 - C 25 3.96 1.10 0.059 42. BD ( 1) C 29 - H 30 /345. BD*( 1) C 24 - C 29 1.47 1.10 0.036 42. BD ( 1) C 29 - H 30 /352. BD*( 1) C 27 - C 28 4.53 1.09 0.063 42. BD ( 1) C 29 - H 30 /355. BD*( 1) C 28 - C 29 1.08 1.10 0.031 42. BD ( 1) C 29 - H 30 /356. BD*( 1) C 28 - N 31 0.71 0.82 0.022 43. BD ( 1) N 31 - O 32 /261. RY*( 1) C 28 1.82 2.20 0.057 43. BD ( 1) N 31 - O 32 /282. RY*( 1) N 31 0.76 2.22 0.037 43. BD ( 1) N 31 - O 32 /355. BD*( 1) C 28 - C 29 0.82 1.64 0.033 43. BD ( 1) N 31 - O 32 /356. BD*( 1) C 28 - N 31 0.61 1.36 0.026 44. BD ( 1) N 31 - O 33 /261. RY*( 1) C 28 1.78 2.20 0.056 44. BD ( 1) N 31 - O 33 /282. RY*( 1) N 31 0.76 2.23 0.037 44. BD ( 1) N 31 - O 33 /352. BD*( 1) C 27 - C 28 0.79 1.64 0.032 44. BD ( 1) N 31 - O 33 /356. BD*( 1) C 28 - N 31 0.60 1.36 0.026 45. BD ( 2) N 31 - O 33 / 78. LP ( 3) O 32 12.24 0.18 0.078 45. BD ( 2) N 31 - O 33 /264. RY*( 4) C 28 0.65 1.40 0.027 45. BD ( 2) N 31 - O 33 /293. RY*( 2) O 32 1.59 1.44 0.043 45. BD ( 2) N 31 - O 33 /353. BD*( 2) C 27 - C 28 4.20 0.46 0.043 45. BD ( 2) N 31 - O 33 /360. BD*( 2) N 31 - O 33 7.45 0.32 0.052 46. CR ( 1) C 1 /131. RY*( 1) C 6 0.88 11.34 0.089 46. CR ( 1) C 1 /221. RY*( 1) C 24 0.87 11.40 0.089 46. CR ( 1) C 1 /320. BD*( 1) N 2 - C 3 0.83 10.58 0.085 46. CR ( 1) C 1 /327. BD*( 1) C 5 - C 6 0.61 10.73 0.073 46. CR ( 1) C 1 /344. BD*( 1) C 24 - C 25 0.52 10.68 0.067 46. CR ( 1) C 1 /345. BD*( 1) C 24 - C 29 0.64 10.69 0.074 47. CR ( 1) N 2 / 82. RY*( 2) C 1 1.19 14.94 0.119 47. CR ( 1) N 2 /101. RY*( 1) C 3 0.75 14.99 0.095 47. CR ( 1) N 2 /102. RY*( 2) C 3 1.99 15.32 0.156 47. CR ( 1) N 2 /323. BD*( 1) C 3 - O 22 0.71 14.78 0.092 48. CR ( 1) C 3 /316. BD*( 1) C 1 - N 2 1.25 10.54 0.103 48. CR ( 1) C 3 /321. BD*( 1) N 2 - H 23 0.56 10.65 0.069 48. CR ( 1) C 3 /325. BD*( 1) N 4 - C 5 1.15 10.64 0.100 49. CR ( 1) N 4 /102. RY*( 2) C 3 2.02 15.33 0.158 49. CR ( 1) N 4 /122. RY*( 2) C 5 2.34 15.06 0.168 49. CR ( 1) N 4 /327. BD*( 1) C 5 - C 6 0.62 14.84 0.086 50. CR ( 1) C 5 /132. RY*( 2) C 6 1.13 11.22 0.101 50. CR ( 1) C 5 /133. RY*( 3) C 6 0.88 11.17 0.088 50. CR ( 1) C 5 /198. RY*( 3) C 17 1.13 10.94 0.099 50. CR ( 1) C 5 /317. BD*( 1) C 1 - C 6 0.88 10.51 0.086 50. CR ( 1) C 5 /322. BD*( 1) C 3 - N 4 1.04 10.53 0.095 50. CR ( 1) C 5 /326. BD*( 1) N 4 - H 21 0.65 10.56 0.074 50. CR ( 1) C 5 /327. BD*( 1) C 5 - C 6 1.23 10.74 0.103 50. CR ( 1) C 5 /330. BD*( 1) C 6 - C 7 1.16 10.58 0.100 51. CR ( 1) C 6 / 82. RY*( 2) C 1 0.88 10.80 0.087 51. CR ( 1) C 6 /121. RY*( 1) C 5 1.01 11.30 0.095 51. CR ( 1) C 6 /122. RY*( 2) C 5 1.48 10.90 0.113 51. CR ( 1) C 6 /142. RY*( 2) C 7 0.83 11.35 0.087 51. CR ( 1) C 6 /146. RY*( 6) C 7 0.72 12.19 0.084 51. CR ( 1) C 6 /325. BD*( 1) N 4 - C 5 0.70 10.50 0.077 51. CR ( 1) C 6 /327. BD*( 1) C 5 - C 6 0.96 10.68 0.091 51. CR ( 1) C 6 /329. BD*( 1) C 5 - C 17 1.36 10.45 0.107 51. CR ( 1) C 6 /331. BD*( 1) C 7 - O 8 0.74 10.64 0.079 51. CR ( 1) C 6 /333. BD*( 1) C 7 - O 9 0.53 10.43 0.068 52. CR ( 1) C 7 /327. BD*( 1) C 5 - C 6 1.05 10.81 0.096 52. CR ( 1) C 7 /330. BD*( 1) C 6 - C 7 0.58 10.65 0.071 52. CR ( 1) C 7 /333. BD*( 1) C 7 - O 9 0.62 10.57 0.074 52. CR ( 1) C 7 /334. BD*( 1) O 9 - C 10 1.05 10.45 0.094 53. CR ( 1) O 8 /141. RY*( 1) C 7 5.65 19.75 0.300 53. CR ( 1) O 8 /330. BD*( 1) C 6 - C 7 0.84 19.33 0.115 54. CR ( 1) O 9 /141. RY*( 1) C 7 1.38 19.87 0.148 54. CR ( 1) O 9 /142. RY*( 2) C 7 1.36 20.28 0.148 54. CR ( 1) O 9 /172. RY*( 2) C 10 0.74 19.86 0.108 54. CR ( 1) O 9 /331. BD*( 1) C 7 - O 8 0.51 19.57 0.089 55. CR ( 1) C 10 /183. RY*( 3) C 11 1.35 10.78 0.108 55. CR ( 1) C 10 /333. BD*( 1) C 7 - O 9 0.78 10.50 0.083 55. CR ( 1) C 10 /334. BD*( 1) O 9 - C 10 1.23 10.39 0.102 56. CR ( 1) C 11 /171. RY*( 1) C 10 0.60 10.99 0.072 56. CR ( 1) C 11 /172. RY*( 2) C 10 0.72 10.94 0.079 57. CR ( 1) C 17 /121. RY*( 1) C 5 1.29 11.32 0.108 57. CR ( 1) C 17 /206. RY*( 1) H 18 0.52 10.75 0.067 57. CR ( 1) C 17 /327. BD*( 1) C 5 - C 6 0.97 10.69 0.091 58. CR ( 1) O 22 /101. RY*( 1) C 3 5.72 19.64 0.300 58. CR ( 1) O 22 /320. BD*( 1) N 2 - C 3 0.93 19.32 0.122 58. CR ( 1) O 22 /322. BD*( 1) C 3 - N 4 0.70 19.26 0.106 59. CR ( 1) C 24 / 84. RY*( 4) C 1 0.68 11.25 0.078 59. CR ( 1) C 24 /232. RY*( 2) C 25 1.50 10.83 0.114 59. CR ( 1) C 24 /271. RY*( 1) C 29 0.67 11.28 0.078 59. CR ( 1) C 24 /272. RY*( 2) C 29 0.84 10.96 0.086 59. CR ( 1) C 24 /347. BD*( 1) C 25 - C 26 0.68 10.63 0.076 59. CR ( 1) C 24 /349. BD*( 1) C 25 - H 36 0.58 10.54 0.070 59. CR ( 1) C 24 /355. BD*( 1) C 28 - C 29 0.71 10.63 0.078 59. CR ( 1) C 24 /357. BD*( 1) C 29 - H 30 0.69 10.54 0.076 60. CR ( 1) C 25 /221. RY*( 1) C 24 1.14 11.34 0.101 60. CR ( 1) C 25 /222. RY*( 2) C 24 1.08 11.18 0.098 60. CR ( 1) C 25 /242. RY*( 2) C 26 1.60 10.76 0.117 60. CR ( 1) C 25 /314. RY*( 1) H 36 0.51 10.67 0.066 60. CR ( 1) C 25 /318. BD*( 1) C 1 - C 24 0.92 10.44 0.088 60. CR ( 1) C 25 /345. BD*( 1) C 24 - C 29 0.90 10.63 0.088 60. CR ( 1) C 25 /350. BD*( 1) C 26 - C 27 0.74 10.63 0.079 60. CR ( 1) C 25 /351. BD*( 1) C 26 - H 35 0.62 10.53 0.072 61. CR ( 1) C 26 /232. RY*( 2) C 25 1.40 10.83 0.110 61. CR ( 1) C 26 /251. RY*( 1) C 27 1.09 11.21 0.099 61. CR ( 1) C 26 /252. RY*( 2) C 27 0.65 10.91 0.075 61. CR ( 1) C 26 /344. BD*( 1) C 24 - C 25 0.81 10.63 0.083 61. CR ( 1) C 26 /349. BD*( 1) C 25 - H 36 0.64 10.54 0.073 61. CR ( 1) C 26 /352. BD*( 1) C 27 - C 28 0.72 10.62 0.079 61. CR ( 1) C 26 /354. BD*( 1) C 27 - H 34 0.71 10.54 0.077 62. CR ( 1) C 27 /242. RY*( 2) C 26 1.62 10.76 0.118 62. CR ( 1) C 27 /261. RY*( 1) C 28 1.88 11.19 0.130 62. CR ( 1) C 27 /312. RY*( 1) H 34 0.56 10.65 0.069 62. CR ( 1) C 27 /347. BD*( 1) C 25 - C 26 0.72 10.63 0.079 62. CR ( 1) C 27 /351. BD*( 1) C 26 - H 35 0.61 10.53 0.072 62. CR ( 1) C 27 /355. BD*( 1) C 28 - C 29 1.14 10.63 0.099 62. CR ( 1) C 27 /356. BD*( 1) C 28 - N 31 0.84 10.35 0.085 63. CR ( 1) C 28 /252. RY*( 2) C 27 1.65 10.95 0.120 63. CR ( 1) C 28 /272. RY*( 2) C 29 1.46 11.00 0.113 63. CR ( 1) C 28 /283. RY*( 2) N 31 0.71 11.47 0.081 63. CR ( 1) C 28 /345. BD*( 1) C 24 - C 29 0.68 10.68 0.076 63. CR ( 1) C 28 /350. BD*( 1) C 26 - C 27 0.56 10.68 0.069 63. CR ( 1) C 28 /352. BD*( 1) C 27 - C 28 0.70 10.67 0.077 63. CR ( 1) C 28 /354. BD*( 1) C 27 - H 34 0.65 10.58 0.074 63. CR ( 1) C 28 /355. BD*( 1) C 28 - C 29 0.74 10.67 0.080 63. CR ( 1) C 28 /356. BD*( 1) C 28 - N 31 1.09 10.39 0.098 63. CR ( 1) C 28 /357. BD*( 1) C 29 - H 30 0.66 10.58 0.075 63. CR ( 1) C 28 /358. BD*( 1) N 31 - O 32 0.52 10.53 0.067 63. CR ( 1) C 28 /359. BD*( 1) N 31 - O 33 0.53 10.53 0.068 64. CR ( 1) C 29 /222. RY*( 2) C 24 2.38 11.18 0.146 64. CR ( 1) C 29 /261. RY*( 1) C 28 1.84 11.19 0.128 64. CR ( 1) C 29 /281. RY*( 1) H 30 0.60 10.75 0.072 64. CR ( 1) C 29 /318. BD*( 1) C 1 - C 24 0.86 10.44 0.086 64. CR ( 1) C 29 /344. BD*( 1) C 24 - C 25 0.85 10.62 0.085 64. CR ( 1) C 29 /352. BD*( 1) C 27 - C 28 1.14 10.62 0.099 64. CR ( 1) C 29 /356. BD*( 1) C 28 - N 31 0.80 10.34 0.083 65. CR ( 1) N 31 /262. RY*( 2) C 28 1.08 15.60 0.116 66. CR ( 1) O 32 /282. RY*( 1) N 31 2.68 20.11 0.208 66. CR ( 1) O 32 /283. RY*( 2) N 31 0.92 20.32 0.123 66. CR ( 1) O 32 /356. BD*( 1) C 28 - N 31 1.03 19.25 0.129 66. CR ( 1) O 32 /359. BD*( 1) N 31 - O 33 0.85 19.39 0.116 67. CR ( 1) O 33 /282. RY*( 1) N 31 2.69 20.11 0.208 67. CR ( 1) O 33 /283. RY*( 2) N 31 0.93 20.32 0.123 67. CR ( 1) O 33 /356. BD*( 1) C 28 - N 31 1.03 19.25 0.129 67. CR ( 1) O 33 /358. BD*( 1) N 31 - O 32 0.85 19.39 0.116 68. LP ( 1) N 2 / 83. RY*( 3) C 1 0.61 2.00 0.033 68. LP ( 1) N 2 / 84. RY*( 4) C 1 0.52 1.45 0.026 68. LP ( 1) N 2 /103. RY*( 3) C 3 1.50 2.31 0.056 68. LP ( 1) N 2 /104. RY*( 4) C 3 0.82 2.08 0.039 68. LP ( 1) N 2 /318. BD*( 1) C 1 - C 24 7.76 0.65 0.067 68. LP ( 1) N 2 /319. BD*( 1) C 1 - H 37 2.51 0.71 0.040 68. LP ( 1) N 2 /323. BD*( 1) C 3 - O 22 1.82 0.83 0.037 68. LP ( 1) N 2 /324. BD*( 2) C 3 - O 22 51.10 0.31 0.115 69. LP ( 1) N 4 /104. RY*( 4) C 3 1.35 2.09 0.052 69. LP ( 1) N 4 /123. RY*( 3) C 5 2.05 1.55 0.055 69. LP ( 1) N 4 /124. RY*( 4) C 5 0.61 1.81 0.032 69. LP ( 1) N 4 /324. BD*( 2) C 3 - O 22 43.64 0.32 0.106 69. LP ( 1) N 4 /328. BD*( 2) C 5 - C 6 41.60 0.31 0.103 70. LP ( 1) O 8 /141. RY*( 1) C 7 14.17 1.57 0.133 70. LP ( 1) O 8 /142. RY*( 2) C 7 0.59 1.98 0.031 70. LP ( 1) O 8 /330. BD*( 1) C 6 - C 7 2.83 1.14 0.051 70. LP ( 1) O 8 /333. BD*( 1) C 7 - O 9 1.04 1.06 0.030 71. LP ( 2) O 8 /142. RY*( 2) C 7 0.93 1.55 0.035 71. LP ( 2) O 8 /144. RY*( 4) C 7 1.83 2.63 0.064 71. LP ( 2) O 8 /316. BD*( 1) C 1 - N 2 0.65 0.60 0.018 71. LP ( 2) O 8 /330. BD*( 1) C 6 - C 7 16.94 0.71 0.101 71. LP ( 2) O 8 /333. BD*( 1) C 7 - O 9 32.62 0.63 0.129 71. LP ( 2) O 8 /335. BD*( 1) C 10 - C 11 0.89 0.65 0.022 72. LP ( 1) O 9 /141. RY*( 1) C 7 1.88 1.45 0.047 72. LP ( 1) O 9 /142. RY*( 2) C 7 1.02 1.86 0.039 72. LP ( 1) O 9 /144. RY*( 4) C 7 1.07 2.94 0.051 72. LP ( 1) O 9 /171. RY*( 1) C 10 1.31 1.49 0.040 72. LP ( 1) O 9 /172. RY*( 2) C 10 1.32 1.44 0.039 72. LP ( 1) O 9 /331. BD*( 1) C 7 - O 8 7.47 1.15 0.083 72. LP ( 1) O 9 /335. BD*( 1) C 10 - C 11 1.04 0.96 0.028 72. LP ( 1) O 9 /336. BD*( 1) C 10 - H 15 0.93 1.02 0.028 72. LP ( 1) O 9 /337. BD*( 1) C 10 - H 16 0.86 1.02 0.027 72. LP ( 1) O 9 /338. BD*( 1) C 11 - H 12 0.52 1.01 0.021 72. LP ( 1) O 9 /343. BD*( 1) C 17 - H 20 0.84 0.99 0.026 73. LP ( 2) O 9 /143. RY*( 3) C 7 1.54 2.51 0.058 73. LP ( 2) O 9 /145. RY*( 5) C 7 0.64 2.04 0.034 73. LP ( 2) O 9 /174. RY*( 4) C 10 1.06 2.06 0.044 73. LP ( 2) O 9 /332. BD*( 2) C 7 - O 8 46.37 0.33 0.113 73. LP ( 2) O 9 /336. BD*( 1) C 10 - H 15 4.23 0.77 0.053 73. LP ( 2) O 9 /337. BD*( 1) C 10 - H 16 4.31 0.77 0.054 74. LP ( 1) O 22 /101. RY*( 1) C 3 16.03 1.46 0.137 74. LP ( 1) O 22 /106. RY*( 6) C 3 0.51 2.50 0.032 74. LP ( 1) O 22 /320. BD*( 1) N 2 - C 3 2.69 1.14 0.050 74. LP ( 1) O 22 /322. BD*( 1) C 3 - N 4 2.15 1.08 0.044 75. LP ( 2) O 22 /102. RY*( 2) C 3 2.41 1.35 0.053 75. LP ( 2) O 22 /105. RY*( 5) C 3 1.40 2.41 0.054 75. LP ( 2) O 22 /320. BD*( 1) N 2 - C 3 24.94 0.71 0.121 75. LP ( 2) O 22 /322. BD*( 1) C 3 - N 4 28.02 0.64 0.122 76. LP ( 1) O 32 /282. RY*( 1) N 31 5.43 1.94 0.092 76. LP ( 1) O 32 /283. RY*( 2) N 31 1.45 2.15 0.050 76. LP ( 1) O 32 /285. RY*( 4) N 31 1.23 3.07 0.055 76. LP ( 1) O 32 /356. BD*( 1) C 28 - N 31 4.29 1.07 0.062 76. LP ( 1) O 32 /359. BD*( 1) N 31 - O 33 2.39 1.21 0.048 77. LP ( 2) O 32 /282. RY*( 1) N 31 0.84 1.43 0.032 77. LP ( 2) O 32 /283. RY*( 2) N 31 1.75 1.64 0.049 77. LP ( 2) O 32 /285. RY*( 4) N 31 1.21 2.56 0.051 77. LP ( 2) O 32 /286. RY*( 5) N 31 0.75 2.77 0.042 77. LP ( 2) O 32 /350. BD*( 1) C 26 - C 27 0.54 0.86 0.020 77. LP ( 2) O 32 /355. BD*( 1) C 28 - C 29 0.71 0.85 0.022 77. LP ( 2) O 32 /356. BD*( 1) C 28 - N 31 12.57 0.57 0.076 77. LP ( 2) O 32 /359. BD*( 1) N 31 - O 33 19.23 0.71 0.105 78. LP ( 3) O 32 /284. RY*( 3) N 31 3.73 2.27 0.096 78. LP ( 3) O 32 /287. RY*( 6) N 31 0.59 1.91 0.035 78. LP ( 3) O 32 /290. RY*( 9) N 31 0.90 1.22 0.035 78. LP ( 3) O 32 /293. RY*( 2) O 32 1.03 1.26 0.038 78. LP ( 3) O 32 /360. BD*( 2) N 31 - O 33 163.80 0.14 0.139 79. LP ( 1) O 33 /282. RY*( 1) N 31 5.42 1.94 0.092 79. LP ( 1) O 33 /283. RY*( 2) N 31 1.46 2.15 0.050 79. LP ( 1) O 33 /285. RY*( 4) N 31 1.21 3.07 0.055 79. LP ( 1) O 33 /356. BD*( 1) C 28 - N 31 4.31 1.07 0.062 79. LP ( 1) O 33 /358. BD*( 1) N 31 - O 32 2.37 1.21 0.048 80. LP ( 2) O 33 /282. RY*( 1) N 31 0.85 1.43 0.032 80. LP ( 2) O 33 /283. RY*( 2) N 31 1.74 1.64 0.049 80. LP ( 2) O 33 /285. RY*( 4) N 31 1.24 2.56 0.051 80. LP ( 2) O 33 /286. RY*( 5) N 31 0.74 2.77 0.041 80. LP ( 2) O 33 /345. BD*( 1) C 24 - C 29 0.54 0.85 0.020 80. LP ( 2) O 33 /352. BD*( 1) C 27 - C 28 0.70 0.84 0.022 80. LP ( 2) O 33 /356. BD*( 1) C 28 - N 31 12.57 0.57 0.076 80. LP ( 2) O 33 /357. BD*( 1) C 29 - H 30 0.60 0.76 0.020 80. LP ( 2) O 33 /358. BD*( 1) N 31 - O 32 19.27 0.71 0.105 324. BD*( 2) C 3 - O 22 /103. RY*( 3) C 3 1.55 2.00 0.119 324. BD*( 2) C 3 - O 22 /108. RY*( 8) C 3 2.28 1.18 0.112 324. BD*( 2) C 3 - O 22 /211. RY*( 2) O 22 1.24 1.08 0.079 324. BD*( 2) C 3 - O 22 /218. RY*( 9) O 22 0.62 1.86 0.073 324. BD*( 2) C 3 - O 22 /316. BD*( 1) C 1 - N 2 0.55 0.30 0.027 324. BD*( 2) C 3 - O 22 /323. BD*( 1) C 3 - O 22 8.15 0.53 0.135 328. BD*( 2) C 5 - C 6 /318. BD*( 1) C 1 - C 24 1.02 0.35 0.045 328. BD*( 2) C 5 - C 6 /324. BD*( 2) C 3 - O 22 1.02 0.01 0.006 328. BD*( 2) C 5 - C 6 /341. BD*( 1) C 17 - H 18 0.77 0.41 0.046 328. BD*( 2) C 5 - C 6 /342. BD*( 1) C 17 - H 19 1.04 0.40 0.053 332. BD*( 2) C 7 - O 8 /143. RY*( 3) C 7 1.45 2.18 0.127 332. BD*( 2) C 7 - O 8 /148. RY*( 8) C 7 1.44 0.90 0.081 332. BD*( 2) C 7 - O 8 /152. RY*( 2) O 8 1.20 1.05 0.080 332. BD*( 2) C 7 - O 8 /328. BD*( 2) C 5 - C 6 85.98 0.02 0.075 346. BD*( 2) C 24 - C 29 /223. RY*( 3) C 24 0.52 0.80 0.045 346. BD*( 2) C 24 - C 29 /273. RY*( 3) C 29 0.87 0.81 0.059 346. BD*( 2) C 24 - C 29 /274. RY*( 4) C 29 0.80 1.73 0.083 346. BD*( 2) C 24 - C 29 /316. BD*( 1) C 1 - N 2 1.13 0.32 0.041 346. BD*( 2) C 24 - C 29 /317. BD*( 1) C 1 - C 6 1.35 0.36 0.047 348. BD*( 2) C 25 - C 26 /233. RY*( 3) C 25 2.13 0.73 0.089 348. BD*( 2) C 25 - C 26 /244. RY*( 4) C 26 1.62 0.71 0.077 353. BD*( 2) C 27 - C 28 /244. RY*( 4) C 26 0.57 0.72 0.041 353. BD*( 2) C 27 - C 28 /253. RY*( 3) C 27 2.26 1.08 0.100 353. BD*( 2) C 27 - C 28 /265. RY*( 5) C 28 0.60 1.77 0.066 353. BD*( 2) C 27 - C 28 /273. RY*( 3) C 29 0.62 0.82 0.046 353. BD*( 2) C 27 - C 28 /346. BD*( 2) C 24 - C 29 275.21 0.01 0.081 353. BD*( 2) C 27 - C 28 /348. BD*( 2) C 25 - C 26 299.60 0.01 0.083 356. BD*( 1) C 28 - N 31 /263. RY*( 3) C 28 0.69 0.68 0.085 356. BD*( 1) C 28 - N 31 /268. RY*( 8) C 28 0.66 2.00 0.142 356. BD*( 1) C 28 - N 31 /289. RY*( 8) N 31 1.50 1.22 0.167 356. BD*( 1) C 28 - N 31 /318. BD*( 1) C 1 - C 24 0.52 0.10 0.023 356. BD*( 1) C 28 - N 31 /345. BD*( 1) C 24 - C 29 1.18 0.29 0.065 356. BD*( 1) C 28 - N 31 /350. BD*( 1) C 26 - C 27 1.06 0.29 0.064 356. BD*( 1) C 28 - N 31 /354. BD*( 1) C 27 - H 34 1.11 0.19 0.053 356. BD*( 1) C 28 - N 31 /357. BD*( 1) C 29 - H 30 1.15 0.19 0.054 356. BD*( 1) C 28 - N 31 /358. BD*( 1) N 31 - O 32 0.61 0.14 0.029 356. BD*( 1) C 28 - N 31 /359. BD*( 1) N 31 - O 33 0.64 0.14 0.029 360. BD*( 2) N 31 - O 33 /284. RY*( 3) N 31 3.69 2.12 0.140 360. BD*( 2) N 31 - O 33 /290. RY*( 9) N 31 1.24 1.08 0.058 360. BD*( 2) N 31 - O 33 /293. RY*( 2) O 32 1.15 1.12 0.057 360. BD*( 2) N 31 - O 33 /303. RY*( 2) O 33 3.38 1.12 0.098 360. BD*( 2) N 31 - O 33 /353. BD*( 2) C 27 - C 28 15.97 0.14 0.059 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C14H15N3O5) 1. BD ( 1) C 1 - N 2 1.98288 -0.75506 323(v),330(v),102(v),344(v) 320(g),132(v),324(v),222(v) 346(v) 2. BD ( 1) C 1 - C 6 1.95786 -0.62304 329(v),333(v),327(g),321(v) 346(v),122(v),141(v),223(v) 318(g),330(g),319(g),344(v) 3. BD ( 1) C 1 - C 24 1.97033 -0.62643 355(v),328(v),347(v),345(g) 344(g),231(v),317(g),91(v) 271(v),320(v),132(v),327(v) 319(g),133(v),272(v) 4. BD ( 1) C 1 - H 37 1.97132 -0.51592 345(v),320(v),327(v),328(v) 317(g),133(v),222(v),346(v) 5. BD ( 1) N 2 - C 3 1.98862 -0.84059 82(v),326(v),316(g),323(g) 321(g) 6. BD ( 1) N 2 - H 23 1.98155 -0.65824 322(v),317(v),101(v),81(v) 7. BD ( 1) C 3 - N 4 1.98574 -0.81434 321(v),329(v),122(v),325(g) 121(v),94(v),210(v) 8. BD ( 1) C 3 - O 22 1.99386 -1.02183 325(v),316(v),320(g),101(g) 322(g) 9. BD ( 2) C 3 - O 22 1.98842 -0.40420 324(g),316(v) 10. BD ( 1) N 4 - C 5 1.98504 -0.83639 330(v),323(v),327(g),102(v) 131(v),322(g),326(g) 11. BD ( 1) N 4 - H 21 1.98401 -0.67755 320(v),327(v),121(v),101(v) 325(g) 12. BD ( 1) C 5 - C 6 1.97395 -0.75648 330(g),329(g),317(g),326(v) 331(v),325(g),81(v),111(v) 196(v),343(v) 13. BD ( 2) C 5 - C 6 1.84454 -0.28496 332(v),318(v),328(g),342(v) 319(v),341(v),112(v),145(v) 316(v),197(v) 14. BD ( 1) C 5 - C 17 1.97984 -0.65686 327(g),322(v),317(v),131(v) 111(v),133(v),341(g),132(v) 342(g) 15. BD ( 1) C 6 - C 7 1.97123 -0.68737 327(g),325(v),334(v),121(v) 316(v),81(v),331(g),151(v) 317(g),171(r),161(v) 16. BD ( 1) C 7 - O 8 1.99604 -1.06773 330(g),141(g),327(v),131(v) 17. BD ( 2) C 7 - O 8 1.98098 -0.37620 328(v),332(g) 18. BD ( 1) C 7 - O 9 1.99166 -0.91546 317(v),335(v),131(v),141(g) 19. BD ( 1) O 9 - C 10 1.98854 -0.80884 330(v),141(v),338(v),147(v) 20. BD ( 1) C 10 - C 11 1.99185 -0.62704 333(v),161(v) 21. BD ( 1) C 10 - H 15 1.98720 -0.52343 339(v),162(v),182(v) 22. BD ( 1) C 10 - H 16 1.98709 -0.52342 340(v),162(v),182(v) 23. BD ( 1) C 11 - H 12 1.98310 -0.51059 334(v) 24. BD ( 1) C 11 - H 13 1.98973 -0.51001 336(v),334(v) 25. BD ( 1) C 11 - H 14 1.98973 -0.50994 337(v),334(v) 26. BD ( 1) C 17 - H 18 1.97846 -0.52201 328(v),325(v) 27. BD ( 1) C 17 - H 19 1.97356 -0.52160 328(v),325(v) 28. BD ( 1) C 17 - H 20 1.98759 -0.53015 327(v),325(v),122(v) 29. BD ( 1) C 24 - C 25 1.97595 -0.70591 345(g),347(g),357(v),351(v) 318(g),242(v),81(v),349(g) 316(v),272(v),241(v) 30. BD ( 1) C 24 - C 29 1.97134 -0.70983 356(v),344(g),355(g),349(v) 261(v),81(v),318(g),357(g) 262(v),232(v) 31. BD ( 2) C 24 - C 29 1.63520 -0.26289 348(v),353(v),317(v),316(v) 233(v),328(r),234(v),264(v) 32. BD ( 1) C 25 - C 26 1.98017 -0.70645 318(v),344(g),350(g),354(v) 222(v),252(v),349(g),351(g) 33. BD ( 2) C 25 - C 26 1.62843 -0.26051 353(v),346(v),254(v) 34. BD ( 1) C 25 - H 36 1.98067 -0.52936 345(v),350(v),221(v),344(g) 241(v),347(g) 35. BD ( 1) C 26 - C 27 1.97646 -0.71065 356(v),352(g),347(g),349(v) 232(v),261(v),354(g),262(v) 351(g),231(v) 36. BD ( 1) C 26 - H 35 1.98202 -0.53463 344(v),352(v),231(v),347(g) 350(g),251(v) 37. BD ( 1) C 27 - C 28 1.97643 -0.72399 355(g),351(v),350(g),359(v) 357(v),242(v),354(g),282(v) 241(v),271(v) 38. BD ( 2) C 27 - C 28 1.64367 -0.27456 360(v),346(v),348(v),78(r) 273(v),244(v),287(v) 39. BD ( 1) C 27 - H 34 1.97885 -0.53830 355(v),347(v),262(v),350(g) 241(v),352(g),356(v) 40. BD ( 1) C 28 - C 29 1.97501 -0.72516 352(g),318(v),345(g),358(v) 221(v),354(v),357(g),282(v) 222(v),251(v) 41. BD ( 1) C 28 - N 31 1.98979 -0.81005 292(v),302(v),345(v),350(v) 271(v),251(v),355(g),352(g) 42. BD ( 1) C 29 - H 30 1.97677 -0.53758 352(v),344(v),262(v),345(g) 221(v),355(g),356(v) 43. BD ( 1) N 31 - O 32 1.99575 -1.08023 261(v),355(v),282(g),356(g) 44. BD ( 1) N 31 - O 33 1.99579 -1.08056 261(v),352(v),282(g),356(g) 45. BD ( 2) N 31 - O 33 1.98633 -0.44736 78(v),360(g),353(v),293(v) 264(v) 46. CR ( 1) C 1 1.99910 -10.11948 131(v),221(v),320(v),345(v) 327(v),344(v) 47. CR ( 1) N 2 1.99937 -14.21045 102(v),82(v),101(v),323(v) 48. CR ( 1) C 3 1.99941 -10.20493 316(v),325(v),321(v) 49. CR ( 1) N 4 1.99930 -14.22492 122(v),102(v),327(v) 50. CR ( 1) C 5 1.99896 -10.12990 327(g),330(v),132(v),198(v) 322(v),317(v),133(v),326(v) 51. CR ( 1) C 6 1.99878 -10.06314 122(v),329(v),121(v),327(g) 82(v),142(v),331(v),146(v) 325(v),333(v) 52. CR ( 1) C 7 1.99928 -10.19910 327(v),334(v),333(g),330(g) 53. CR ( 1) O 8 1.99978 -18.87459 141(v),330(v) 54. CR ( 1) O 9 1.99974 -18.98698 141(v),142(v),172(v),331(v) 55. CR ( 1) C 10 1.99927 -10.13389 183(v),334(g),333(v) 56. CR ( 1) C 11 1.99945 -10.06666 172(v),171(v) 57. CR ( 1) C 17 1.99936 -10.07975 121(v),327(v),206(v) 58. CR ( 1) O 22 1.99980 -18.86072 101(v),320(v),322(v) 59. CR ( 1) C 24 1.99899 -10.06876 232(v),272(v),355(v),357(v) 347(v),84(v),271(v),349(v) 60. CR ( 1) C 25 1.99903 -10.06184 242(v),221(v),222(v),318(v) 345(v),350(v),351(v),314(v) 61. CR ( 1) C 26 1.99911 -10.06681 232(v),251(v),344(v),352(v) 354(v),252(v),349(v) 62. CR ( 1) C 27 1.99901 -10.06689 261(v),242(v),355(v),356(v) 347(v),351(v),312(v) 63. CR ( 1) C 28 1.99874 -10.11112 252(v),272(v),356(g),355(g) 283(v),352(g),345(v),357(v) 354(v),350(v),359(v),358(v) 64. CR ( 1) C 29 1.99894 -10.06287 222(v),261(v),352(v),318(v) 344(v),356(v),281(v) 65. CR ( 1) N 31 1.99955 -14.42221 262(v) 66. CR ( 1) O 32 1.99983 -18.96797 282(v),356(v),283(v),359(v) 67. CR ( 1) O 33 1.99983 -18.96798 282(v),356(v),283(v),358(v) 68. LP ( 1) N 2 1.73729 -0.26974 324(v),318(v),319(v),323(v) 103(v),104(v),83(v),84(v) 69. LP ( 1) N 4 1.67691 -0.28228 324(v),328(v),123(v),104(v) 124(v) 70. LP ( 1) O 8 1.97564 -0.68839 141(v),330(v),333(v),142(v) 71. LP ( 2) O 8 1.85111 -0.25935 333(v),330(v),144(v),142(v) 335(r),316(r) 72. LP ( 1) O 9 1.96199 -0.57156 331(v),141(v),172(v),171(v) 144(v),335(v),142(v),336(v) 337(v),343(r),338(r) 73. LP ( 2) O 9 1.80462 -0.32481 332(v),337(v),336(v),143(v) 174(v),145(v) 74. LP ( 1) O 22 1.97561 -0.67803 101(v),320(v),322(v),106(v) 75. LP ( 2) O 22 1.84306 -0.24421 322(v),320(v),102(v),105(v) 76. LP ( 1) O 32 1.98129 -0.79336 282(v),356(v),359(v),283(v) 285(v) 77. LP ( 2) O 32 1.89868 -0.28768 359(v),356(v),283(v),285(v) 282(v),286(v),355(r),350(r) 78. LP ( 3) O 32 1.44493 -0.27077 360(v),284(v),293(g),290(v) 287(v) 79. LP ( 1) O 33 1.98122 -0.79310 282(v),356(v),358(v),283(v) 285(v) 80. LP ( 2) O 33 1.89804 -0.28772 358(v),356(v),283(v),285(v) 282(v),286(v),352(r),357(r) 345(r) 81. RY*( 1) C 1 0.00829 1.16195 82. RY*( 2) C 1 0.00341 0.73328 83. RY*( 3) C 1 0.00125 1.72607 84. RY*( 4) C 1 0.00121 1.18181 85. RY*( 5) C 1 0.00082 1.93981 86. RY*( 6) C 1 0.00039 1.78453 87. RY*( 7) C 1 0.00028 2.04766 88. RY*( 8) C 1 0.00022 2.16171 89. RY*( 9) C 1 0.00005 2.74385 90. RY*( 10) C 1 0.00002 3.90620 91. RY*( 1) N 2 0.00364 0.93748 92. RY*( 2) N 2 0.00175 1.47267 93. RY*( 3) N 2 0.00139 1.45255 94. RY*( 4) N 2 0.00069 1.48292 95. RY*( 5) N 2 0.00028 1.97533 96. RY*( 6) N 2 0.00010 2.12739 97. RY*( 7) N 2 0.00005 2.39166 98. RY*( 8) N 2 0.00004 2.71269 99. RY*( 9) N 2 0.00002 3.02237 100. RY*( 10) N 2 0.00002 2.06443 101. RY*( 1) C 3 0.01769 0.78380 102. RY*( 2) C 3 0.01171 1.10628 103. RY*( 3) C 3 0.00443 2.04358 104. RY*( 4) C 3 0.00189 1.80593 105. RY*( 5) C 3 0.00181 2.16788 106. RY*( 6) C 3 0.00120 1.82032 107. RY*( 7) C 3 0.00045 2.02082 108. RY*( 8) C 3 0.00028 1.22100 109. RY*( 9) C 3 0.00021 3.06128 110. RY*( 10) C 3 0.00001 2.32868 111. RY*( 1) N 4 0.00276 1.51356 112. RY*( 2) N 4 0.00191 0.94081 113. RY*( 3) N 4 0.00128 1.35064 114. RY*( 4) N 4 0.00084 1.54005 115. RY*( 5) N 4 0.00036 1.92291 116. RY*( 6) N 4 0.00011 2.25103 117. RY*( 7) N 4 0.00006 1.80830 118. RY*( 8) N 4 0.00002 2.53754 119. RY*( 9) N 4 0.00003 2.10000 120. RY*( 10) N 4 0.00001 3.80348 121. RY*( 1) C 5 0.00543 1.23952 122. RY*( 2) C 5 0.00382 0.83774 123. RY*( 3) C 5 0.00261 1.27031 124. RY*( 4) C 5 0.00137 1.53052 125. RY*( 5) C 5 0.00043 1.07306 126. RY*( 6) C 5 0.00041 2.34561 127. RY*( 7) C 5 0.00015 2.13820 128. RY*( 8) C 5 0.00016 1.96463 129. RY*( 9) C 5 0.00010 3.80982 130. RY*( 10) C 5 0.00002 2.32712 131. RY*( 1) C 6 0.00529 1.22154 132. RY*( 2) C 6 0.00364 1.08874 133. RY*( 3) C 6 0.00326 1.03511 134. RY*( 4) C 6 0.00109 1.31736 135. RY*( 5) C 6 0.00027 1.95450 136. RY*( 6) C 6 0.00016 2.08521 137. RY*( 7) C 6 0.00012 2.23227 138. RY*( 8) C 6 0.00012 2.25733 139. RY*( 9) C 6 0.00004 3.55275 140. RY*( 10) C 6 0.00002 2.99158 141. RY*( 1) C 7 0.01995 0.88011 142. RY*( 2) C 7 0.00669 1.29145 143. RY*( 3) C 7 0.00335 2.18582 144. RY*( 4) C 7 0.00314 2.37239 145. RY*( 5) C 7 0.00139 1.71444 146. RY*( 6) C 7 0.00106 2.12611 147. RY*( 7) C 7 0.00072 2.72781 148. RY*( 8) C 7 0.00041 0.89854 149. RY*( 9) C 7 0.00017 2.28190 150. RY*( 10) C 7 0.00002 2.33451 151. RY*( 1) O 8 0.00143 1.44951 152. RY*( 2) O 8 0.00085 1.05577 153. RY*( 3) O 8 0.00023 2.27591 154. RY*( 4) O 8 0.00018 1.69742 155. RY*( 5) O 8 0.00011 2.33482 156. RY*( 6) O 8 0.00009 2.10974 157. RY*( 7) O 8 0.00005 1.83164 158. RY*( 8) O 8 0.00001 2.95665 159. RY*( 9) O 8 0.00001 1.88123 160. RY*( 10) O 8 0.00000 1.97914 161. RY*( 1) O 9 0.00309 1.28659 162. RY*( 2) O 9 0.00197 1.10040 163. RY*( 3) O 9 0.00088 1.78049 164. RY*( 4) O 9 0.00040 1.93888 165. RY*( 5) O 9 0.00015 1.97415 166. RY*( 6) O 9 0.00012 2.31797 167. RY*( 7) O 9 0.00009 2.56960 168. RY*( 8) O 9 0.00005 3.64059 169. RY*( 9) O 9 0.00002 1.90243 170. RY*( 10) O 9 0.00001 2.20404 171. RY*( 1) C 10 0.00418 0.92124 172. RY*( 2) C 10 0.00191 0.87241 173. RY*( 3) C 10 0.00173 1.24562 174. RY*( 4) C 10 0.00102 1.73897 175. RY*( 5) C 10 0.00099 1.42662 176. RY*( 6) C 10 0.00040 2.11846 177. RY*( 7) C 10 0.00012 1.76853 178. RY*( 8) C 10 0.00006 1.71771 179. RY*( 9) C 10 0.00000 2.08572 180. RY*( 10) C 10 0.00001 4.08153 181. RY*( 1) C 11 0.00202 0.73464 182. RY*( 2) C 11 0.00138 0.94260 183. RY*( 3) C 11 0.00039 0.64935 184. RY*( 4) C 11 0.00015 1.31602 185. RY*( 5) C 11 0.00007 2.02161 186. RY*( 6) C 11 0.00003 1.85122 187. RY*( 7) C 11 0.00001 2.10930 188. RY*( 8) C 11 0.00000 1.85924 189. RY*( 9) C 11 0.00000 1.85122 190. RY*( 10) C 11 0.00000 4.05557 191. RY*( 1) H 12 0.00068 0.63308 192. RY*( 1) H 13 0.00131 0.63772 193. RY*( 1) H 14 0.00130 0.63937 194. RY*( 1) H 15 0.00201 0.62881 195. RY*( 1) H 16 0.00201 0.62819 196. RY*( 1) C 17 0.00228 0.79307 197. RY*( 2) C 17 0.00075 1.07585 198. RY*( 3) C 17 0.00063 0.81178 199. RY*( 4) C 17 0.00018 1.64567 200. RY*( 5) C 17 0.00006 1.92002 201. RY*( 6) C 17 0.00006 1.67637 202. RY*( 7) C 17 0.00001 2.12940 203. RY*( 8) C 17 0.00001 4.08968 204. RY*( 9) C 17 0.00001 1.78727 205. RY*( 10) C 17 0.00001 1.81342 206. RY*( 1) H 18 0.00088 0.66548 207. RY*( 1) H 19 0.00088 0.64720 208. RY*( 1) H 20 0.00088 0.64555 209. RY*( 1) H 21 0.00249 0.59631 210. RY*( 1) O 22 0.00136 1.26581 211. RY*( 2) O 22 0.00088 1.11730 212. RY*( 3) O 22 0.00037 2.49566 213. RY*( 4) O 22 0.00013 1.66168 214. RY*( 5) O 22 0.00005 2.04063 215. RY*( 6) O 22 0.00005 1.95890 216. RY*( 7) O 22 0.00005 2.02917 217. RY*( 8) O 22 0.00001 3.20558 218. RY*( 9) O 22 0.00000 1.89560 219. RY*( 10) O 22 0.00000 1.86374 220. RY*( 1) H 23 0.00241 0.58911 221. RY*( 1) C 24 0.00546 1.27916 222. RY*( 2) C 24 0.00465 1.12174 223. RY*( 3) C 24 0.00224 0.81865 224. RY*( 4) C 24 0.00098 1.10491 225. RY*( 5) C 24 0.00059 1.93274 226. RY*( 6) C 24 0.00021 2.28647 227. RY*( 7) C 24 0.00019 2.01553 228. RY*( 8) C 24 0.00007 2.93046 229. RY*( 9) C 24 0.00005 3.26242 230. RY*( 10) C 24 0.00002 2.66977 231. RY*( 1) C 25 0.00499 1.27832 232. RY*( 2) C 25 0.00267 0.76594 233. RY*( 3) C 25 0.00068 0.75047 234. RY*( 4) C 25 0.00061 1.89347 235. RY*( 5) C 25 0.00025 1.06736 236. RY*( 6) C 25 0.00010 2.38212 237. RY*( 7) C 25 0.00005 3.36495 238. RY*( 8) C 25 0.00003 2.30841 239. RY*( 9) C 25 0.00001 2.91227 240. RY*( 10) C 25 0.00001 1.83389 241. RY*( 1) C 26 0.00485 1.27153 242. RY*( 2) C 26 0.00295 0.69692 243. RY*( 3) C 26 0.00057 1.90564 244. RY*( 4) C 26 0.00039 0.73447 245. RY*( 5) C 26 0.00031 1.10785 246. RY*( 6) C 26 0.00011 2.35104 247. RY*( 7) C 26 0.00005 3.52807 248. RY*( 8) C 26 0.00001 1.90295 249. RY*( 9) C 26 0.00001 1.92230 250. RY*( 10) C 26 0.00001 2.89940 251. RY*( 1) C 27 0.00481 1.14107 252. RY*( 2) C 27 0.00358 0.84207 253. RY*( 3) C 27 0.00094 1.09330 254. RY*( 4) C 27 0.00048 1.47737 255. RY*( 5) C 27 0.00034 1.16781 256. RY*( 6) C 27 0.00009 2.38776 257. RY*( 7) C 27 0.00006 2.25003 258. RY*( 8) C 27 0.00004 3.49193 259. RY*( 9) C 27 0.00001 1.78241 260. RY*( 10) C 27 0.00001 2.85041 261. RY*( 1) C 28 0.00830 1.12257 262. RY*( 2) C 28 0.00599 1.17994 263. RY*( 3) C 28 0.00106 0.96515 264. RY*( 4) C 28 0.00098 0.95610 265. RY*( 5) C 28 0.00085 1.78272 266. RY*( 6) C 28 0.00029 2.48637 267. RY*( 7) C 28 0.00026 1.69594 268. RY*( 8) C 28 0.00020 2.27723 269. RY*( 9) C 28 0.00006 3.84238 270. RY*( 10) C 28 0.00002 2.57204 271. RY*( 1) C 29 0.00495 1.21430 272. RY*( 2) C 29 0.00387 0.88915 273. RY*( 3) C 29 0.00080 0.83334 274. RY*( 4) C 29 0.00060 1.74672 275. RY*( 5) C 29 0.00037 1.18407 276. RY*( 6) C 29 0.00010 2.42393 277. RY*( 7) C 29 0.00006 2.74276 278. RY*( 8) C 29 0.00003 1.96235 279. RY*( 9) C 29 0.00003 3.51684 280. RY*( 10) C 29 0.00002 2.34072 281. RY*( 1) H 30 0.00162 0.68392 282. RY*( 1) N 31 0.01657 1.14459 283. RY*( 2) N 31 0.00970 1.35518 284. RY*( 3) N 31 0.00856 1.99461 285. RY*( 4) N 31 0.00327 2.27211 286. RY*( 5) N 31 0.00296 2.48111 287. RY*( 6) N 31 0.00132 1.64379 288. RY*( 7) N 31 0.00027 3.04897 289. RY*( 8) N 31 0.00016 1.49782 290. RY*( 9) N 31 0.00003 0.94808 291. RY*( 10) N 31 0.00001 2.56425 292. RY*( 1) O 32 0.00245 1.14235 293. RY*( 2) O 32 0.00189 0.98843 294. RY*( 3) O 32 0.00141 1.76312 295. RY*( 4) O 32 0.00009 1.17870 296. RY*( 5) O 32 0.00004 2.95887 297. RY*( 6) O 32 0.00004 1.88014 298. RY*( 7) O 32 0.00000 2.18772 299. RY*( 8) O 32 0.00000 1.87981 300. RY*( 9) O 32 0.00001 2.08126 301. RY*( 10) O 32 0.00001 2.99380 302. RY*( 1) O 33 0.00244 1.14579 303. RY*( 2) O 33 0.00229 0.98780 304. RY*( 3) O 33 0.00141 1.77931 305. RY*( 4) O 33 0.00010 1.17097 306. RY*( 5) O 33 0.00004 3.00127 307. RY*( 6) O 33 0.00004 1.84464 308. RY*( 7) O 33 0.00000 1.94850 309. RY*( 8) O 33 0.00001 2.61952 310. RY*( 9) O 33 0.00001 2.54906 311. RY*( 10) O 33 0.00001 2.04329 312. RY*( 1) H 34 0.00136 0.58052 313. RY*( 1) H 35 0.00076 0.54988 314. RY*( 1) H 36 0.00123 0.60963 315. RY*( 1) H 37 0.00235 0.65023 316. BD*( 1) C 1 - N 2 0.02860 0.33897 317. BD*( 1) C 1 - C 6 0.02730 0.38338 318. BD*( 1) C 1 - C 24 0.04718 0.37658 319. BD*( 1) C 1 - H 37 0.02233 0.44487 320. BD*( 1) N 2 - C 3 0.07458 0.46183 321. BD*( 1) N 2 - H 23 0.01392 0.44604 322. BD*( 1) C 3 - N 4 0.08954 0.39955 323. BD*( 1) C 3 - O 22 0.03151 0.56461 324. BD*( 2) C 3 - O 22 0.34301 0.03956 323(g),108(g),103(g),211(g) 218(g),328(r),316(v) 325. BD*( 1) N 4 - C 5 0.02784 0.43820 326. BD*( 1) N 4 - H 21 0.01446 0.43063 327. BD*( 1) C 5 - C 6 0.02535 0.61392 328. BD*( 2) C 5 - C 6 0.23495 0.02537 332(v),346(r),342(v),318(v) 341(v) 329. BD*( 1) C 5 - C 17 0.01660 0.38723 330. BD*( 1) C 6 - C 7 0.05708 0.45480 331. BD*( 1) C 7 - O 8 0.01804 0.58041 332. BD*( 2) C 7 - O 8 0.30985 0.00279 328(v),148(g),143(g),152(g) 333. BD*( 1) C 7 - O 9 0.09866 0.36779 334. BD*( 1) O 9 - C 10 0.03121 0.25435 335. BD*( 1) C 10 - C 11 0.00895 0.38757 336. BD*( 1) C 10 - H 15 0.02003 0.44716 337. BD*( 1) C 10 - H 16 0.02003 0.44694 338. BD*( 1) C 11 - H 12 0.00428 0.43769 339. BD*( 1) C 11 - H 13 0.00781 0.44022 340. BD*( 1) C 11 - H 14 0.00780 0.44045 341. BD*( 1) C 17 - H 18 0.00712 0.43999 342. BD*( 1) C 17 - H 19 0.00729 0.42984 343. BD*( 1) C 17 - H 20 0.00634 0.42213 344. BD*( 1) C 24 - C 25 0.02115 0.56124 345. BD*( 1) C 24 - C 29 0.02300 0.56671 346. BD*( 2) C 24 - C 29 0.31838 0.02143 348(v),353(v),328(r),317(v) 316(v),273(g),274(g),223(g) 347. BD*( 1) C 25 - C 26 0.01480 0.56463 348. BD*( 2) C 25 - C 26 0.31071 0.02094 346(v),353(v),233(g),244(g) 349. BD*( 1) C 25 - H 36 0.01377 0.47318 350. BD*( 1) C 26 - C 27 0.01551 0.56864 351. BD*( 1) C 26 - H 35 0.01199 0.46404 352. BD*( 1) C 27 - C 28 0.02209 0.55452 353. BD*( 2) C 27 - C 28 0.38744 0.01078 348(v),346(v),360(v),253(g) 273(v),265(g),244(v) 354. BD*( 1) C 27 - H 34 0.01381 0.47152 355. BD*( 1) C 28 - C 29 0.02115 0.56092 356. BD*( 1) C 28 - N 31 0.10438 0.28139 289(g),357(v),354(v),345(v) 350(v),263(g),268(g) 357. BD*( 1) C 29 - H 30 0.01550 0.46918 358. BD*( 1) N 31 - O 32 0.05656 0.41873 359. BD*( 1) N 31 - O 33 0.05667 0.41899 360. BD*( 2) N 31 - O 33 0.62585 -0.12826 78(v),353(v),284(g),303(g) 290(g),293(v) ------------------------------- Total Lewis 156.04841 ( 97.5303%) Valence non-Lewis 3.63439 ( 2.2715%) Rydberg non-Lewis 0.31719 ( 0.1982%) ------------------------------- Total unit 1 160.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C14H15N3O5\BESSELMAN\30-Jun-20 20\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivit y\\C14H15O5N3 Biginelli product A Conformer 1\\0,1\C\N,1,1.463699532\C ,2,1.364803611,1,125.3736216\N,3,1.403908983,2,113.5708896,1,15.237724 93,0\C,4,1.382946813,3,125.1592692,2,9.88287653,0\C,1,1.526684756,2,10 9.5646031,3,-30.92266562,0\C,6,1.466792123,1,113.7967023,2,-155.333431 5,0\O,7,1.223560508,6,122.9873992,1,2.63523803,0\O,7,1.356654494,6,114 .9936076,1,-178.1198256,0\C,9,1.446392379,7,115.5266583,6,-179.550003, 0\C,10,1.517210391,9,107.544674,7,-179.6823226,0\H,11,1.095377957,10,1 09.7168959,9,-179.8641046,0\H,11,1.094917074,10,111.0733657,9,-60.2497 4582,0\H,11,1.094929839,10,111.0838806,9,60.53329288,0\H,10,1.09445738 8,9,108.8165976,7,-58.09020314,0\H,10,1.094506223,9,108.7988143,7,58.7 5858664,0\C,5,1.508619479,6,127.1710672,1,175.9689089,0\H,17,1.0906359 71,5,111.1964647,6,-51.13630818,0\H,17,1.093962547,5,110.825504,6,67.6 78471,0\H,17,1.094579308,5,110.442359,6,-172.1151275,0\H,4,1.010650936 ,5,119.7662218,6,-178.5859385,0\O,3,1.220105191,2,125.1918105,1,-166.6 41428,0\H,2,1.011681227,3,113.5955832,4,175.0620827,0\C,1,1.53596495,2 ,112.6556896,3,94.77006499,0\C,24,1.401468923,1,120.0444623,2,136.5648 766,0\C,25,1.397109432,24,120.9897232,1,179.3763745,0\C,26,1.391962267 ,25,120.4126259,24,-0.06166357,0\C,27,1.393913114,26,118.0351656,25,-0 .12662509,0\C,28,1.392124232,27,122.454477,26,0.30946361,0\H,29,1.0830 66521,28,118.7712903,27,179.4179431,0\N,28,1.47308871,27,118.8344552,2 6,-179.6520068,0\O,31,1.231012985,28,117.666877,27,-1.22449579,0\O,31, 1.230878378,28,117.794692,27,178.5816617,0\H,27,1.082745964,26,122.231 2945,25,179.823238,0\H,26,1.085954779,25,119.8674955,24,179.8297618,0\ H,25,1.085119438,24,119.0104543,1,0.61583494,0\H,1,1.093606278,2,107.4 9545,3,-147.4108126,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-1082.840 0083\RMSD=5.443e-09\Dipole=0.1939464,1.9836466,-1.4538833\Quadrupole=1 1.9478297,-7.4037653,-4.5440644,11.2459434,-1.051225,3.013777\PG=C01 [ X(C14H15N3O5)]\\@ The archive entry for this job was punched. WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 14 minutes 5.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 10.8 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 30 12:39:42 2020.