Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514819/Gau-13281.inp" -scrdir="/scratch/webmo-13362/514819/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13282. 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 3-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=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=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; -------------------------------------------------------- C10H15ON3 1-[3-(aminomethyl)-2-pyridinyl]-3-Pyrrolidinol -------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 6 A8 7 D7 0 N 3 B10 2 A9 7 D8 0 C 11 B11 3 A10 2 D9 0 C 12 B12 11 A11 3 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 H 15 B15 14 A14 13 D13 0 H 15 B16 14 A15 13 D14 0 H 14 B17 13 A16 12 D15 0 H 14 B18 13 A17 12 D16 0 O 13 B19 12 A18 11 D17 0 H 20 B20 13 A19 12 D18 0 H 13 B21 12 A20 11 D19 0 H 12 B22 11 A21 3 D20 0 H 12 B23 11 A22 3 D21 0 N 1 B24 2 A23 3 D22 0 H 25 B25 1 A24 2 D23 0 H 25 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.52972 B2 1.42747 B3 1.34363 B4 1.33677 B5 1.38803 B6 1.39036 B7 1.08696 B8 1.08542 B9 1.08952 B10 1.39236 B11 1.47865 B12 1.53407 B13 1.53509 B14 1.5289 B15 1.09636 B16 1.09354 B17 1.09596 B18 1.09708 B19 1.42778 B20 0.97022 B21 1.09986 B22 1.09565 B23 1.09593 B24 1.46187 B25 1.01813 B26 1.01894 B27 1.09779 B28 1.0963 A1 122.23909 A2 122.24641 A3 119.02222 A4 123.48982 A5 116.48254 A6 118.9945 A7 121.53134 A8 120.81511 A9 122.11024 A10 122.19215 A11 105.224 A12 102.92646 A13 102.32643 A14 111.07683 A15 113.85469 A16 112.6604 A17 109.82943 A18 106.98965 A19 107.72664 A20 111.32706 A21 111.9406 A22 111.57628 A23 117.74003 A24 110.6668 A25 110.27955 A26 107.701 A27 110.9586 D1 168.86891 D2 4.13104 D3 0.71662 D4 -5.63478 D5 179.88387 D6 179.56727 D7 176.54576 D8 177.80075 D9 -45.16747 D10 -146.412 D11 -23.64239 D12 38.75863 D13 79.69995 D14 -158.54595 D15 160.43325 D16 -79.09474 D17 94.42031 D18 -172.441 D19 -144.89339 D20 -27.57223 D21 94.21717 D22 -161.72275 D23 -65.55327 D24 51.9867 D25 -40.00545 D26 75.20147 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.529720 3 6 0 1.207395 0.000000 2.291208 4 7 0 1.218971 0.219385 3.616754 5 6 0 0.056255 0.362746 4.260558 6 6 0 -1.180366 0.283347 3.635174 7 6 0 -1.185226 0.119197 2.246750 8 1 0 -2.128924 0.125679 1.707419 9 1 0 -2.102941 0.383739 4.198129 10 1 0 0.129074 0.546496 5.332002 11 7 0 2.456868 -0.157928 1.697465 12 6 0 2.716244 -1.189489 0.670334 13 6 0 4.169934 -1.625041 0.894939 14 6 0 4.785787 -0.412184 1.606424 15 6 0 3.654335 0.031185 2.534213 16 1 0 3.613355 -0.595018 3.433204 17 1 0 3.730628 1.072819 2.858260 18 1 0 5.708011 -0.661198 2.143669 19 1 0 5.020337 0.369712 0.873471 20 8 0 4.134882 -2.776418 1.738535 21 1 0 5.048558 -2.989267 1.985971 22 1 0 4.668012 -1.862212 -0.056559 23 1 0 2.053825 -2.054929 0.782884 24 1 0 2.595466 -0.788953 -0.342608 25 7 0 -1.228582 0.405774 -0.680444 26 1 0 -1.976784 -0.260395 -0.498772 27 1 0 -1.549379 1.304759 -0.323869 28 1 0 0.801078 0.672314 -0.333783 29 1 0 0.261491 -0.989806 -0.392138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529720 0.000000 3 C 2.589872 1.427469 0.000000 4 N 3.822948 2.426877 1.343628 0.000000 5 C 4.276342 2.755400 2.309772 1.336766 0.000000 6 C 3.832498 2.430327 2.754620 2.400260 1.388035 7 C 2.543001 1.390360 2.396001 2.768955 2.378237 8 H 2.731921 2.140021 3.389340 3.855222 3.368936 9 H 4.711041 3.419068 3.839522 3.376404 2.160201 10 H 5.361489 3.843523 3.272288 2.058386 1.089523 11 N 2.990406 2.467647 1.392356 2.314827 3.550139 12 C 3.040101 3.087298 2.513711 3.592791 4.730188 13 C 4.563992 4.520183 3.656085 4.417960 5.674596 14 C 5.065002 4.804116 3.666567 4.142763 5.478450 15 C 4.447176 3.790006 2.459175 2.671763 4.004545 16 H 5.019688 4.127182 2.728891 2.535748 3.775551 17 H 4.820599 4.102870 2.799856 2.759000 3.996455 18 H 6.133017 5.778885 4.551318 4.805923 6.121440 19 H 5.109151 5.076528 4.084751 4.690266 6.009536 20 O 5.275249 4.984912 4.072361 4.583130 5.731505 21 H 6.194169 5.884880 4.876824 5.255534 6.429061 22 H 5.026068 5.270147 4.577741 5.451803 6.697480 23 H 3.008960 2.999782 2.685930 3.728312 4.682911 24 H 2.734277 3.296135 3.079964 4.311385 5.381741 25 N 1.461872 2.561033 3.863852 4.948855 5.105502 26 H 2.055300 2.844339 4.241556 5.232647 5.212752 27 H 2.051307 2.745680 4.017564 4.936629 4.947971 28 H 1.097790 2.136907 2.740014 3.998315 4.664607 29 H 1.096296 2.177528 3.012440 4.295361 4.849649 6 7 8 9 10 6 C 0.000000 7 C 1.398102 0.000000 8 H 2.154266 1.086962 0.000000 9 H 1.085422 2.172571 2.504178 0.000000 10 H 2.159423 3.380644 4.291066 2.508795 0.000000 11 N 4.144745 3.693692 4.594564 5.228631 4.373179 12 C 5.113032 4.406724 5.126486 6.176158 5.606982 13 C 6.306864 5.792020 6.587924 7.368529 6.382135 14 C 6.339919 6.028713 6.936333 7.403040 6.040197 15 C 4.964880 4.848890 5.842825 6.003261 4.529971 16 H 4.877713 4.994413 6.039164 5.849711 4.129008 17 H 5.034354 5.044696 6.046144 6.024998 4.400864 18 H 7.111012 6.938037 7.888412 8.143935 6.538237 19 H 6.788460 6.360634 7.201871 7.860957 6.620741 20 O 6.419600 6.078357 6.903506 7.412600 6.324655 21 H 7.226988 6.970697 7.829222 8.210648 6.920901 22 H 7.241259 6.594817 7.298058 8.306171 7.445833 23 H 4.905414 4.166675 4.806787 5.906751 5.582702 24 H 5.588335 4.671525 5.230585 6.638413 6.329907 25 N 4.317623 2.941508 2.567286 4.956356 6.165431 26 H 4.244933 2.882455 2.244878 4.742542 6.251692 27 H 4.105298 2.854163 2.419138 4.647921 5.948197 28 H 4.453093 3.303103 3.612509 5.390253 5.706885 29 H 4.463083 3.207274 3.371428 5.343006 5.928199 11 12 13 14 15 11 N 0.000000 12 C 1.478646 0.000000 13 C 2.393964 1.534069 0.000000 14 C 2.344525 2.400724 1.535092 0.000000 15 C 1.473037 2.417458 2.386659 1.528905 0.000000 16 H 2.131033 2.965072 2.795266 2.178336 1.096355 17 H 2.117698 3.306665 3.365422 2.210359 1.093540 18 H 3.319987 3.376460 2.203180 1.095965 2.202159 19 H 2.743856 2.789483 2.168568 1.097085 2.176839 20 O 3.110291 2.381582 1.427778 2.455755 2.957476 21 H 3.849230 3.226420 1.955362 2.618103 3.371580 22 H 3.297020 2.188681 1.099855 2.209517 3.365203 23 H 2.144182 1.095652 2.162239 3.292483 3.159218 24 H 2.139930 1.095932 2.170142 2.956042 3.173315 25 N 4.422075 4.464428 5.979131 6.486251 5.858089 26 H 4.948862 4.924890 6.448785 7.084297 6.402619 27 H 4.719667 5.040362 6.540624 6.841655 6.072006 28 H 2.748983 2.853493 4.258731 4.562723 4.096037 29 H 3.142951 2.682263 4.163654 4.979674 4.595361 16 17 18 19 20 16 H 0.000000 17 H 1.768048 0.000000 18 H 2.460664 2.725344 0.000000 19 H 3.076124 2.469231 1.774563 0.000000 20 O 2.811121 4.029123 2.667026 3.380902 0.000000 21 H 3.144315 4.358712 2.424800 3.538529 0.970223 22 H 3.859602 4.241376 2.713861 2.443475 2.083834 23 H 3.404067 4.111163 4.140930 3.832399 2.400961 24 H 3.915414 3.873028 3.985704 2.949805 3.263583 25 N 6.431799 6.128714 7.565076 6.439328 6.689136 26 H 6.842665 6.754382 8.136291 7.158198 6.977706 27 H 6.661724 6.169134 7.913498 6.743078 7.295227 28 H 4.868801 4.351069 5.656326 4.398997 5.225180 29 H 5.101381 5.182125 6.016883 5.108490 4.768114 21 22 23 24 25 21 H 0.000000 22 H 2.363683 0.000000 23 H 3.359885 2.752413 0.000000 24 H 4.035012 2.351415 1.778427 0.000000 25 N 7.618304 6.348449 4.355523 4.020553 0.000000 26 H 7.935750 6.849429 4.594432 4.605349 1.018132 27 H 8.204071 6.982629 5.049305 4.643676 1.018936 28 H 6.068733 4.631830 3.202214 2.314133 2.076231 29 H 5.706948 4.504568 2.393246 2.343125 2.061815 26 27 28 29 26 H 0.000000 27 H 1.631862 0.000000 28 H 2.934908 2.434077 0.000000 29 H 2.356541 2.923857 1.748486 0.000000 Stoichiometry C10H15N3O Framework group C1[X(C10H15N3O)] Deg. of freedom 81 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 1.468389 1.885217 -0.175360 2 6 0 1.572236 0.376919 0.057653 3 6 0 0.476836 -0.507323 -0.178741 4 7 0 0.622650 -1.842988 -0.187362 5 6 0 1.814670 -2.367202 0.114682 6 6 0 2.922891 -1.604012 0.455311 7 6 0 2.783253 -0.213991 0.400238 8 1 0 3.645181 0.421257 0.587390 9 1 0 3.868187 -2.069678 0.715527 10 1 0 1.874195 -3.454640 0.083129 11 7 0 -0.798647 -0.040236 -0.484726 12 6 0 -1.429013 1.072696 0.257173 13 6 0 -2.927524 0.745005 0.278388 14 6 0 -3.094881 -0.176058 -0.938223 15 6 0 -1.821902 -1.021207 -0.885329 16 1 0 -1.912682 -1.824866 -0.145136 17 1 0 -1.555102 -1.479251 -1.841803 18 1 0 -4.010426 -0.776583 -0.890413 19 1 0 -3.129308 0.423052 -1.856633 20 8 0 -3.187666 0.060907 1.504311 21 1 0 -4.103747 -0.257440 1.476322 22 1 0 -3.537563 1.657765 0.212034 23 1 0 -1.055651 1.143016 1.284845 24 1 0 -1.261028 2.034771 -0.240080 25 7 0 2.713019 2.641208 -0.303591 26 1 0 3.233271 2.627964 0.571483 27 1 0 3.315834 2.212788 -1.004520 28 1 0 0.889448 2.041832 -1.094839 29 1 0 0.891840 2.366599 0.623219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0955896 0.4772725 0.3736047 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 0.3047524880D+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 **** 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 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 **** 9 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 **** 10 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 **** 11 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 **** 12 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 **** 13 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 **** 14 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 **** 15 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 **** 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 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 **** 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 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 **** 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 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 **** 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 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 **** 25 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 **** 26 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 **** 27 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 **** 28 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 **** 29 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 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 914.3517350269 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 240 RedAO= T EigKep= 6.96D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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) = -629.545807732 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0095 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14829 -14.34001 -14.31585 -14.30916 -10.24504 Alpha occ. eigenvalues -- -10.24295 -10.21551 -10.21228 -10.20751 -10.20369 Alpha occ. eigenvalues -- -10.19232 -10.18893 -10.18878 -10.17763 -1.02367 Alpha occ. eigenvalues -- -0.95913 -0.90248 -0.88346 -0.78869 -0.78755 Alpha occ. eigenvalues -- -0.73279 -0.72964 -0.66945 -0.63228 -0.60221 Alpha occ. eigenvalues -- -0.58339 -0.57402 -0.52701 -0.51931 -0.49682 Alpha occ. eigenvalues -- -0.48434 -0.47404 -0.46973 -0.43846 -0.42642 Alpha occ. eigenvalues -- -0.42056 -0.40916 -0.40149 -0.39116 -0.38890 Alpha occ. eigenvalues -- -0.37692 -0.36484 -0.36017 -0.35729 -0.35310 Alpha occ. eigenvalues -- -0.32469 -0.28129 -0.27264 -0.26138 -0.25053 Alpha occ. eigenvalues -- -0.23179 -0.19512 Alpha virt. eigenvalues -- -0.00402 0.01040 0.06560 0.07992 0.10151 Alpha virt. eigenvalues -- 0.11391 0.12156 0.13453 0.13624 0.14890 Alpha virt. eigenvalues -- 0.15555 0.15738 0.16780 0.17497 0.17672 Alpha virt. eigenvalues -- 0.18472 0.19449 0.19599 0.20607 0.21858 Alpha virt. eigenvalues -- 0.22654 0.24080 0.24197 0.25776 0.27809 Alpha virt. eigenvalues -- 0.29064 0.30771 0.31928 0.37316 0.38555 Alpha virt. eigenvalues -- 0.39128 0.46550 0.47652 0.51757 0.52865 Alpha virt. eigenvalues -- 0.53867 0.54802 0.56785 0.56945 0.57194 Alpha virt. eigenvalues -- 0.57457 0.58153 0.60314 0.61150 0.62174 Alpha virt. eigenvalues -- 0.62709 0.63739 0.64407 0.65246 0.65576 Alpha virt. eigenvalues -- 0.66621 0.68258 0.69390 0.70486 0.72115 Alpha virt. eigenvalues -- 0.73783 0.74359 0.74619 0.80148 0.80878 Alpha virt. eigenvalues -- 0.82199 0.83070 0.83574 0.84222 0.85147 Alpha virt. eigenvalues -- 0.85414 0.86324 0.86827 0.87738 0.89634 Alpha virt. eigenvalues -- 0.90257 0.91229 0.91923 0.92237 0.93075 Alpha virt. eigenvalues -- 0.93511 0.95910 0.97789 0.98514 0.99180 Alpha virt. eigenvalues -- 1.00458 1.01854 1.03116 1.05202 1.06114 Alpha virt. eigenvalues -- 1.08508 1.09559 1.13213 1.15614 1.16154 Alpha virt. eigenvalues -- 1.19669 1.23721 1.25511 1.28278 1.31014 Alpha virt. eigenvalues -- 1.34470 1.36303 1.40138 1.41535 1.43768 Alpha virt. eigenvalues -- 1.45339 1.46537 1.50001 1.50458 1.53044 Alpha virt. eigenvalues -- 1.55865 1.59157 1.62094 1.62316 1.65089 Alpha virt. eigenvalues -- 1.69070 1.71524 1.72923 1.75379 1.77051 Alpha virt. eigenvalues -- 1.78383 1.80291 1.82413 1.84210 1.85822 Alpha virt. eigenvalues -- 1.87551 1.88762 1.91404 1.92120 1.94721 Alpha virt. eigenvalues -- 1.95479 2.00727 2.01412 2.02848 2.06225 Alpha virt. eigenvalues -- 2.06942 2.08057 2.10901 2.11496 2.13002 Alpha virt. eigenvalues -- 2.16001 2.17678 2.18925 2.20485 2.21323 Alpha virt. eigenvalues -- 2.21747 2.24461 2.25946 2.28504 2.31177 Alpha virt. eigenvalues -- 2.32398 2.35066 2.37325 2.38142 2.38835 Alpha virt. eigenvalues -- 2.40591 2.44706 2.47346 2.48541 2.54072 Alpha virt. eigenvalues -- 2.57008 2.57591 2.60245 2.62606 2.66717 Alpha virt. eigenvalues -- 2.67461 2.68719 2.70691 2.72777 2.75138 Alpha virt. eigenvalues -- 2.77705 2.80544 2.82797 2.88978 2.90256 Alpha virt. eigenvalues -- 2.97966 2.98975 3.23978 3.42495 3.77929 Alpha virt. eigenvalues -- 3.80213 4.09005 4.10141 4.15613 4.22747 Alpha virt. eigenvalues -- 4.25317 4.27948 4.34576 4.40069 4.43819 Alpha virt. eigenvalues -- 4.55312 4.61356 4.68559 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14829 -14.34001 -14.31585 -14.30916 -10.24504 1 1 C 1S 0.00001 -0.00000 -0.00002 -0.00000 -0.00008 2 2S 0.00002 -0.00002 0.00005 -0.00001 -0.00013 3 2PX -0.00001 -0.00002 0.00024 0.00000 0.00002 4 2PY -0.00000 -0.00003 0.00015 -0.00000 0.00007 5 2PZ -0.00000 0.00000 -0.00003 0.00000 -0.00000 6 3S -0.00010 0.00039 0.00061 -0.00006 0.00014 7 3PX 0.00001 0.00013 -0.00011 0.00011 0.00067 8 3PY -0.00004 0.00005 -0.00062 0.00008 0.00008 9 3PZ -0.00000 -0.00004 0.00008 -0.00000 0.00030 10 4XX 0.00001 0.00002 0.00004 0.00000 0.00001 11 4YY 0.00001 0.00000 0.00004 0.00001 -0.00002 12 4ZZ 0.00001 0.00000 -0.00005 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-0.000000 0.000003 -0.000000 0.000000 0.000000 9 H 0.000000 -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 10 H -0.000000 -0.000001 -0.000061 0.000012 -0.000014 0.000000 11 N -0.039512 -0.053793 0.307464 -0.048947 -0.041880 0.003609 12 C 0.365111 -0.065153 -0.086453 0.003030 0.004881 0.005480 13 C 4.811533 0.354127 -0.047094 -0.009749 0.005325 -0.030289 14 C 0.354127 5.220460 0.323692 -0.035274 -0.031170 0.363906 15 C -0.047094 0.323692 4.898693 0.371590 0.381365 -0.030568 16 H -0.009749 -0.035274 0.371590 0.584270 -0.045405 -0.002172 17 H 0.005325 -0.031170 0.381365 -0.045405 0.579490 0.000708 18 H -0.030289 0.363906 -0.030568 -0.002172 0.000708 0.583832 19 H -0.028841 0.339657 -0.026577 0.005387 -0.006700 -0.030565 20 O 0.228943 -0.052142 0.005939 0.007235 0.000119 -0.003543 21 H -0.024845 -0.003909 -0.001099 0.000389 -0.000031 0.005276 22 H 0.373745 -0.058263 0.007539 0.000052 -0.000089 -0.000708 23 H -0.027707 0.006828 0.002731 0.001157 -0.000277 -0.000134 24 H -0.027967 -0.002602 0.005749 -0.000490 0.000137 -0.000174 25 N -0.000003 0.000000 0.000001 0.000000 -0.000000 -0.000000 26 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 27 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H 0.000019 0.000063 -0.000121 0.000025 -0.000062 0.000000 29 H 0.000122 -0.000003 -0.000007 -0.000005 0.000002 -0.000000 19 20 21 22 23 24 1 C -0.000005 -0.000000 0.000000 -0.000004 -0.000724 0.001662 2 C 0.000012 0.000031 0.000000 0.000012 0.003947 -0.000068 3 C -0.000201 -0.000051 0.000008 -0.000116 -0.000149 -0.000963 4 N -0.000034 -0.000044 0.000002 -0.000000 0.000604 -0.000182 5 C -0.000000 -0.000001 0.000000 -0.000000 -0.000047 0.000004 6 C -0.000000 0.000000 -0.000000 0.000000 -0.000037 0.000002 7 C -0.000000 -0.000000 0.000000 -0.000000 0.000101 -0.000026 8 H -0.000000 -0.000000 0.000000 0.000000 -0.000001 0.000002 9 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000000 11 N -0.000521 -0.002130 -0.000123 0.003101 -0.043583 -0.050680 12 C 0.001852 -0.047603 0.007656 -0.048183 0.360998 0.356105 13 C -0.028841 0.228943 -0.024845 0.373745 -0.027707 -0.027967 14 C 0.339657 -0.052142 -0.003909 -0.058263 0.006828 -0.002602 15 C -0.026577 0.005939 -0.001099 0.007539 0.002731 0.005749 16 H 0.005387 0.007235 0.000389 0.000052 0.001157 -0.000490 17 H -0.006700 0.000119 -0.000031 -0.000089 -0.000277 0.000137 18 H -0.030565 -0.003543 0.005276 -0.000708 -0.000134 -0.000174 19 H 0.597770 0.003719 0.000009 -0.000780 -0.000047 0.000043 20 O 0.003719 8.286595 0.229483 -0.037672 0.001197 0.003116 21 H 0.000009 0.229483 0.400697 -0.002898 0.000085 -0.000341 22 H -0.000780 -0.037672 -0.002898 0.638790 0.001142 0.000507 23 H -0.000047 0.001197 0.000085 0.001142 0.572550 -0.047966 24 H 0.000043 0.003116 -0.000341 0.000507 -0.047966 0.617474 25 N 0.000000 0.000000 -0.000000 -0.000000 0.000062 -0.000027 26 H 0.000000 -0.000000 0.000000 -0.000000 0.000004 0.000006 27 H -0.000000 -0.000000 0.000000 0.000000 -0.000004 0.000004 28 H 0.000025 -0.000000 0.000000 -0.000020 0.001062 -0.002027 29 H -0.000002 -0.000006 0.000000 0.000013 -0.000662 0.001923 25 26 27 28 29 1 C 0.337532 -0.038696 -0.045671 0.373270 0.361943 2 C -0.060514 -0.003781 0.001109 -0.052802 -0.035611 3 C 0.003122 -0.000000 0.000412 -0.004738 -0.000849 4 N -0.000063 -0.000000 -0.000012 -0.000036 -0.000156 5 C -0.000028 -0.000002 -0.000012 -0.000004 0.000023 6 C 0.000704 0.000091 -0.000189 -0.000025 -0.000163 7 C -0.010935 0.001023 0.001985 0.002784 -0.000573 8 H 0.016061 0.005720 0.003719 0.000364 0.000630 9 H 0.000000 0.000003 0.000004 0.000003 0.000002 10 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 N 0.000086 -0.000001 -0.000010 0.010873 -0.000115 12 C 0.000093 -0.000012 -0.000000 -0.003606 0.003226 13 C -0.000003 0.000000 0.000000 0.000019 0.000122 14 C 0.000000 0.000000 -0.000000 0.000063 -0.000003 15 C 0.000001 0.000000 -0.000000 -0.000121 -0.000007 16 H 0.000000 -0.000000 -0.000000 0.000025 -0.000005 17 H -0.000000 0.000000 0.000000 -0.000062 0.000002 18 H -0.000000 0.000000 0.000000 0.000000 -0.000000 19 H 0.000000 0.000000 -0.000000 0.000025 -0.000002 20 O 0.000000 -0.000000 -0.000000 -0.000000 -0.000006 21 H -0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 -0.000020 0.000013 23 H 0.000062 0.000004 -0.000004 0.001062 -0.000662 24 H -0.000027 0.000006 0.000004 -0.002027 0.001923 25 N 6.863706 0.317090 0.316449 -0.036806 -0.037864 26 H 0.317090 0.455509 -0.037772 0.006316 -0.006846 27 H 0.316449 -0.037772 0.458658 -0.005269 0.006979 28 H -0.036806 0.006316 -0.005269 0.585245 -0.040434 29 H -0.037864 -0.006846 0.006979 -0.040434 0.589783 Mulliken charges: 1 1 C -0.228258 2 C 0.122911 3 C 0.443332 4 N -0.510306 5 C 0.039188 6 C -0.152090 7 C -0.169678 8 H 0.105848 9 H 0.124348 10 H 0.131024 11 N -0.503684 12 C -0.120607 13 C 0.093939 14 C -0.313583 15 C -0.081650 16 H 0.162986 17 H 0.152287 18 H 0.135407 19 H 0.145799 20 O -0.623185 21 H 0.389640 22 H 0.123832 23 H 0.168869 24 H 0.146782 25 N -0.708667 26 H 0.301346 27 H 0.299619 28 H 0.165898 29 H 0.158653 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096293 2 C 0.122911 3 C 0.443332 4 N -0.510306 5 C 0.170212 6 C -0.027743 7 C -0.063829 11 N -0.503684 12 C 0.195044 13 C 0.217772 14 C -0.032378 15 C 0.233623 20 O -0.233545 25 N -0.107702 Electronic spatial extent (au): = 3072.4455 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1709 Y= 0.4265 Z= -0.2201 Tot= 1.2655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.1301 YY= -88.7719 ZZ= -85.5234 XY= -1.9887 XZ= 3.4676 YZ= 1.3329 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.0117 YY= -9.6301 ZZ= -6.3816 XY= -1.9887 XZ= 3.4676 YZ= 1.3329 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.8457 YYY= -29.5080 ZZZ= -3.2638 XYY= -15.4672 XXY= -6.9353 XXZ= 11.3139 XZZ= -0.4783 YZZ= 4.6621 YYZ= 11.3872 XYZ= 5.3896 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2169.9674 YYYY= -1208.4428 ZZZZ= -305.9925 XXXY= 60.2829 XXXZ= -54.9127 YYYX= -93.3763 YYYZ= 24.2399 ZZZX= -16.8025 ZZZY= -0.4767 XXYY= -614.2905 XXZZ= -482.6931 YYZZ= -232.2181 XXYZ= -5.9282 YYXZ= 18.1391 ZZXY= 23.9864 N-N= 9.143517350269D+02 E-N=-3.292470741071D+03 KE= 6.236468458202D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148294 29.028544 2 O -14.340009 21.958012 3 O -14.315854 21.959628 4 O -14.309156 21.959891 5 O -10.245041 15.884320 6 O -10.242953 15.891418 7 O -10.215510 15.885290 8 O -10.212281 15.886419 9 O -10.207506 15.880719 10 O -10.203695 15.885762 11 O -10.192324 15.879157 12 O -10.188929 15.882228 13 O -10.188778 15.883874 14 O -10.177634 15.879870 15 O -1.023672 2.435867 16 O -0.959125 1.804098 17 O -0.902482 1.807336 18 O -0.883456 1.737463 19 O -0.788694 1.721304 20 O -0.787553 1.611513 21 O -0.732789 1.482477 22 O -0.729638 1.703943 23 O -0.669446 1.551765 24 O -0.632284 1.577881 25 O -0.602212 1.557382 26 O -0.583394 1.584761 27 O -0.574025 1.514724 28 O -0.527006 1.182308 29 O -0.519311 1.302014 30 O -0.496817 1.156450 31 O -0.484341 1.362794 32 O -0.474036 1.354852 33 O -0.469728 1.234465 34 O -0.438461 1.459417 35 O -0.426421 1.239537 36 O -0.420558 1.482387 37 O -0.409155 1.415983 38 O -0.401488 1.404956 39 O -0.391156 1.382994 40 O -0.388903 1.329123 41 O -0.376918 1.410904 42 O -0.364836 1.286705 43 O -0.360167 1.487514 44 O -0.357285 1.270158 45 O -0.353099 1.496968 46 O -0.324685 1.808056 47 O -0.281294 1.351951 48 O -0.272640 2.086066 49 O -0.261385 1.366848 50 O -0.250533 1.772725 51 O -0.231793 1.797254 52 O -0.195122 1.545351 53 V -0.004017 1.532816 54 V 0.010404 1.500405 55 V 0.065597 1.099648 56 V 0.079919 1.099334 57 V 0.101514 1.088058 58 V 0.113905 1.106245 59 V 0.121558 1.058361 60 V 0.134528 1.402884 61 V 0.136239 1.140067 62 V 0.148895 1.238274 63 V 0.155546 1.429647 64 V 0.157382 1.430074 65 V 0.167799 1.149623 66 V 0.174975 1.276611 67 V 0.176718 1.348497 68 V 0.184724 1.572395 69 V 0.194487 1.305886 70 V 0.195991 1.476918 71 V 0.206068 1.351157 72 V 0.218578 1.244950 73 V 0.226544 1.721961 74 V 0.240801 1.649569 75 V 0.241974 1.764439 76 V 0.257762 2.064005 77 V 0.278090 1.875764 78 V 0.290641 1.905689 79 V 0.307705 1.987707 80 V 0.319282 1.817130 81 V 0.373162 1.974988 82 V 0.385550 2.124515 83 V 0.391277 2.314944 84 V 0.465498 1.937200 85 V 0.476518 1.648885 86 V 0.517574 2.191682 87 V 0.528645 2.040434 88 V 0.538674 1.967694 89 V 0.548021 2.379678 90 V 0.567853 2.003116 91 V 0.569452 2.316601 92 V 0.571942 2.279439 93 V 0.574572 2.049085 94 V 0.581532 2.013585 95 V 0.603140 2.346965 96 V 0.611497 1.969833 97 V 0.621743 2.243168 98 V 0.627090 2.446570 99 V 0.637389 2.390716 100 V 0.644065 2.568161 101 V 0.652457 2.314489 102 V 0.655759 2.309323 103 V 0.666206 2.402414 104 V 0.682583 2.698270 105 V 0.693905 2.281478 106 V 0.704858 2.328097 107 V 0.721154 2.435969 108 V 0.737826 2.181832 109 V 0.743591 2.503529 110 V 0.746190 2.417284 111 V 0.801482 2.408491 112 V 0.808778 2.655581 113 V 0.821989 2.509675 114 V 0.830704 2.583710 115 V 0.835738 2.739703 116 V 0.842224 2.607448 117 V 0.851472 2.630317 118 V 0.854139 2.659442 119 V 0.863245 2.692941 120 V 0.868268 2.637534 121 V 0.877375 2.821842 122 V 0.896343 2.596472 123 V 0.902570 2.652132 124 V 0.912287 2.761746 125 V 0.919230 2.802651 126 V 0.922367 2.554346 127 V 0.930753 2.917606 128 V 0.935112 2.742476 129 V 0.959096 2.717004 130 V 0.977889 2.465107 131 V 0.985145 2.620593 132 V 0.991796 2.713455 133 V 1.004578 2.483217 134 V 1.018543 2.824773 135 V 1.031164 2.732753 136 V 1.052025 2.405649 137 V 1.061143 2.462254 138 V 1.085081 2.661346 139 V 1.095587 2.332584 140 V 1.132133 2.583633 141 V 1.156142 2.458144 142 V 1.161541 2.441372 143 V 1.196690 2.419363 144 V 1.237211 2.498268 145 V 1.255109 2.477187 146 V 1.282776 2.510480 147 V 1.310143 2.691672 148 V 1.344696 2.550085 149 V 1.363027 2.617298 150 V 1.401380 2.592951 151 V 1.415351 2.665158 152 V 1.437680 2.658313 153 V 1.453387 2.624836 154 V 1.465374 2.742159 155 V 1.500009 2.652470 156 V 1.504576 2.695278 157 V 1.530442 2.699669 158 V 1.558647 2.715334 159 V 1.591570 2.780607 160 V 1.620944 2.806402 161 V 1.623157 2.811541 162 V 1.650894 2.841959 163 V 1.690705 2.883173 164 V 1.715244 2.895364 165 V 1.729231 2.940157 166 V 1.753790 2.999877 167 V 1.770507 2.944966 168 V 1.783832 3.054931 169 V 1.802908 3.168288 170 V 1.824129 3.109839 171 V 1.842101 3.193462 172 V 1.858217 3.294090 173 V 1.875513 3.298867 174 V 1.887616 3.319909 175 V 1.914041 3.339219 176 V 1.921203 3.280835 177 V 1.947207 3.433144 178 V 1.954789 3.456498 179 V 2.007268 3.458984 180 V 2.014124 3.330146 181 V 2.028482 3.490800 182 V 2.062252 3.603946 183 V 2.069424 3.438507 184 V 2.080565 3.553279 185 V 2.109007 3.538641 186 V 2.114956 3.517543 187 V 2.130024 3.585694 188 V 2.160008 3.505454 189 V 2.176780 3.673207 190 V 2.189246 3.547074 191 V 2.204849 3.732967 192 V 2.213228 3.621608 193 V 2.217475 3.507666 194 V 2.244607 3.509309 195 V 2.259461 3.651707 196 V 2.285038 3.633816 197 V 2.311770 3.703750 198 V 2.323979 3.715593 199 V 2.350662 3.723103 200 V 2.373245 3.701046 201 V 2.381420 3.734996 202 V 2.388351 3.747945 203 V 2.405913 3.826658 204 V 2.447063 3.885232 205 V 2.473457 3.929650 206 V 2.485411 3.894515 207 V 2.540721 4.050190 208 V 2.570077 4.085082 209 V 2.575911 4.056367 210 V 2.602448 4.077436 211 V 2.626063 4.050466 212 V 2.667173 4.365527 213 V 2.674612 4.305083 214 V 2.687188 4.286397 215 V 2.706914 4.122230 216 V 2.727765 4.354816 217 V 2.751382 4.304918 218 V 2.777048 4.480854 219 V 2.805442 4.488203 220 V 2.827969 4.499313 221 V 2.889781 4.612499 222 V 2.902562 4.637009 223 V 2.979665 4.773458 224 V 2.989747 4.804388 225 V 3.239782 5.109174 226 V 3.424953 5.298757 227 V 3.779292 10.291621 228 V 3.802134 9.974783 229 V 4.090046 10.205238 230 V 4.101411 10.356573 231 V 4.156125 10.275310 232 V 4.227471 10.578191 233 V 4.253171 10.333180 234 V 4.279478 10.327781 235 V 4.345757 10.566377 236 V 4.400687 10.320473 237 V 4.438189 10.350589 238 V 4.553119 10.668248 239 V 4.613559 10.757234 240 V 4.685589 10.245763 Total kinetic energy from orbitals= 6.236468458202D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/514819/Gau-13282.EIn" output file "/scratch/webmo-13362/514819/Gau-13282.EOu" message file "/scratch/webmo-13362/514819/Gau-13282.EMs" fchk file "/scratch/webmo-13362/514819/Gau-13282.EFC" mat. el file "/scratch/webmo-13362/514819/Gau-13282.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/514819/Gau-13282.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 86 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 86 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 86 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 214 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 214 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 214 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 258 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 29 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 60 to matrix element file. Write BOND TYPES from file 0 offset 0 length 60 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 29 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 29 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 29 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 29 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 29 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 116 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 29 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 29 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 29 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 29 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 29 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 29 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 29 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 29 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 87 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 87 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 28920 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 28920 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 28920 length 28920 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 28920 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 57600 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 86760 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 240 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 57600 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 28920 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 28920 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 28920 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 28920 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C10H15ON3 1-[3-(aminomethyl)-2-pyridinyl]-3-Pyrrolidinol NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.21224 2 C 1 s Val( 2s) 1.01367 -0.15544 3 C 1 s Ryd( 3s) 0.00169 1.38699 4 C 1 s Ryd( 4s) 0.00005 4.32422 5 C 1 px Val( 2p) 0.99275 -0.05862 6 C 1 px Ryd( 3p) 0.00307 0.78130 7 C 1 py Val( 2p) 1.01770 -0.03420 8 C 1 py Ryd( 3p) 0.00406 0.62113 9 C 1 pz Val( 2p) 1.23858 -0.08845 10 C 1 pz Ryd( 3p) 0.00193 0.75280 11 C 1 dxy Ryd( 3d) 0.00113 2.22467 12 C 1 dxz Ryd( 3d) 0.00151 2.12802 13 C 1 dyz Ryd( 3d) 0.00078 1.98768 14 C 1 dx2y2 Ryd( 3d) 0.00135 2.22424 15 C 1 dz2 Ryd( 3d) 0.00090 2.13323 16 C 2 s Cor( 1s) 2.00000 -10.18892 17 C 2 s Val( 2s) 0.90405 -0.06360 18 C 2 s Ryd( 3s) 0.00094 1.10938 19 C 2 s Ryd( 4s) 0.00006 4.27679 20 C 2 px Val( 2p) 1.08285 -0.00753 21 C 2 px Ryd( 3p) 0.00355 0.97744 22 C 2 py Val( 2p) 1.07464 -0.01214 23 C 2 py Ryd( 3p) 0.00354 1.22892 24 C 2 pz Val( 2p) 1.04634 -0.08812 25 C 2 pz Ryd( 3p) 0.00192 0.75287 26 C 2 dxy Ryd( 3d) 0.00089 2.45732 27 C 2 dxz Ryd( 3d) 0.00046 2.04932 28 C 2 dyz Ryd( 3d) 0.00058 1.99210 29 C 2 dx2y2 Ryd( 3d) 0.00058 2.38674 30 C 2 dz2 Ryd( 3d) 0.00053 2.24097 31 C 3 s Cor( 1s) 2.00000 -10.24501 32 C 3 s Val( 2s) 0.79033 -0.03107 33 C 3 s Ryd( 3s) 0.00234 1.04166 34 C 3 s Ryd( 4s) 0.00019 4.01394 35 C 3 px Val( 2p) 0.91630 0.02947 36 C 3 px Ryd( 3p) 0.00511 1.00057 37 C 3 py Val( 2p) 0.91603 0.03679 38 C 3 py Ryd( 3p) 0.00728 0.94402 39 C 3 pz Val( 2p) 0.93148 -0.09158 40 C 3 pz Ryd( 3p) 0.00254 0.69892 41 C 3 dxy Ryd( 3d) 0.00180 2.51424 42 C 3 dxz Ryd( 3d) 0.00110 2.09767 43 C 3 dyz Ryd( 3d) 0.00127 2.05142 44 C 3 dx2y2 Ryd( 3d) 0.00167 2.52618 45 C 3 dz2 Ryd( 3d) 0.00055 2.32053 46 N 4 s Cor( 1s) 2.00000 -14.30913 47 N 4 s Val( 2s) 1.36460 -0.35350 48 N 4 s Ryd( 3s) 0.00095 2.08968 49 N 4 s Ryd( 4s) 0.00001 3.77682 50 N 4 px Val( 2p) 1.50862 -0.15484 51 N 4 px Ryd( 3p) 0.00404 1.20289 52 N 4 py Val( 2p) 1.36806 -0.13224 53 N 4 py Ryd( 3p) 0.00417 1.14012 54 N 4 pz Val( 2p) 1.24763 -0.15817 55 N 4 pz Ryd( 3p) 0.00107 0.90557 56 N 4 dxy Ryd( 3d) 0.00181 2.27479 57 N 4 dxz Ryd( 3d) 0.00168 1.98658 58 N 4 dyz Ryd( 3d) 0.00116 1.95920 59 N 4 dx2y2 Ryd( 3d) 0.00249 2.53556 60 N 4 dz2 Ryd( 3d) 0.00169 2.16825 61 C 5 s Cor( 1s) 2.00000 -10.20748 62 C 5 s Val( 2s) 0.93167 -0.08051 63 C 5 s Ryd( 3s) 0.00125 1.15704 64 C 5 s Ryd( 4s) 0.00011 3.90750 65 C 5 px Val( 2p) 0.92211 0.04215 66 C 5 px Ryd( 3p) 0.00885 0.63964 67 C 5 py Val( 2p) 1.15600 -0.02866 68 C 5 py Ryd( 3p) 0.00543 1.06408 69 C 5 pz Val( 2p) 0.93899 -0.08474 70 C 5 pz Ryd( 3p) 0.00152 0.61289 71 C 5 dxy Ryd( 3d) 0.00123 2.34528 72 C 5 dxz Ryd( 3d) 0.00103 2.13991 73 C 5 dyz Ryd( 3d) 0.00047 1.86037 74 C 5 dx2y2 Ryd( 3d) 0.00184 2.39878 75 C 5 dz2 Ryd( 3d) 0.00078 2.21287 76 C 6 s Cor( 1s) 2.00000 -10.17761 77 C 6 s Val( 2s) 0.97400 -0.08610 78 C 6 s Ryd( 3s) 0.00054 1.17703 79 C 6 s Ryd( 4s) 0.00006 4.11524 80 C 6 px Val( 2p) 1.17157 -0.03350 81 C 6 px Ryd( 3p) 0.00429 1.04323 82 C 6 py Val( 2p) 1.08134 0.00323 83 C 6 py Ryd( 3p) 0.00377 0.76575 84 C 6 pz Val( 2p) 1.06710 -0.09102 85 C 6 pz Ryd( 3p) 0.00140 0.65940 86 C 6 dxy Ryd( 3d) 0.00092 2.33834 87 C 6 dxz Ryd( 3d) 0.00052 1.96106 88 C 6 dyz Ryd( 3d) 0.00045 1.96574 89 C 6 dx2y2 Ryd( 3d) 0.00080 2.35158 90 C 6 dz2 Ryd( 3d) 0.00067 2.17737 91 C 7 s Cor( 1s) 2.00000 -10.19227 92 C 7 s Val( 2s) 0.95595 -0.07963 93 C 7 s Ryd( 3s) 0.00059 1.15620 94 C 7 s Ryd( 4s) 0.00008 4.12255 95 C 7 px Val( 2p) 1.14198 -0.02786 96 C 7 px Ryd( 3p) 0.00419 0.95987 97 C 7 py Val( 2p) 1.11213 -0.01186 98 C 7 py Ryd( 3p) 0.00422 0.92274 99 C 7 pz Val( 2p) 0.98185 -0.09574 100 C 7 pz Ryd( 3p) 0.00067 0.64853 101 C 7 dxy Ryd( 3d) 0.00107 2.34053 102 C 7 dxz Ryd( 3d) 0.00053 1.96717 103 C 7 dyz Ryd( 3d) 0.00056 1.92533 104 C 7 dx2y2 Ryd( 3d) 0.00075 2.38161 105 C 7 dz2 Ryd( 3d) 0.00071 2.19319 106 H 8 s Val( 1s) 0.76983 0.09887 107 H 8 s Ryd( 2s) 0.00225 0.62647 108 H 9 s Val( 1s) 0.76060 0.11291 109 H 9 s Ryd( 2s) 0.00088 0.57887 110 H 10 s Val( 1s) 0.77866 0.11038 111 H 10 s Ryd( 2s) 0.00112 0.59148 112 N 11 s Cor( 1s) 2.00000 -14.33997 113 N 11 s Val( 2s) 1.22139 -0.38057 114 N 11 s Ryd( 3s) 0.00132 1.91938 115 N 11 s Ryd( 4s) 0.00003 3.88528 116 N 11 px Val( 2p) 1.28346 -0.17515 117 N 11 px Ryd( 3p) 0.00104 1.26528 118 N 11 py Val( 2p) 1.35563 -0.18384 119 N 11 py Ryd( 3p) 0.00292 1.26486 120 N 11 pz Val( 2p) 1.60998 -0.20812 121 N 11 pz Ryd( 3p) 0.00429 1.02213 122 N 11 dxy Ryd( 3d) 0.00091 2.43414 123 N 11 dxz Ryd( 3d) 0.00073 2.12590 124 N 11 dyz Ryd( 3d) 0.00098 2.15075 125 N 11 dx2y2 Ryd( 3d) 0.00072 2.27561 126 N 11 dz2 Ryd( 3d) 0.00094 2.10572 127 C 12 s Cor( 1s) 1.99999 -10.21547 128 C 12 s Val( 2s) 1.03302 -0.16847 129 C 12 s Ryd( 3s) 0.00135 1.39025 130 C 12 s Ryd( 4s) 0.00004 4.31676 131 C 12 px Val( 2p) 1.02041 -0.06621 132 C 12 px Ryd( 3p) 0.00228 0.77876 133 C 12 py Val( 2p) 1.04710 -0.06247 134 C 12 py Ryd( 3p) 0.00241 0.69825 135 C 12 pz Val( 2p) 1.16361 -0.07903 136 C 12 pz Ryd( 3p) 0.00371 0.79465 137 C 12 dxy Ryd( 3d) 0.00077 2.09500 138 C 12 dxz Ryd( 3d) 0.00074 2.01566 139 C 12 dyz Ryd( 3d) 0.00129 2.17150 140 C 12 dx2y2 Ryd( 3d) 0.00135 2.24290 141 C 12 dz2 Ryd( 3d) 0.00142 2.14504 142 C 13 s Cor( 1s) 1.99999 -10.24290 143 C 13 s Val( 2s) 0.96305 -0.16029 144 C 13 s Ryd( 3s) 0.00204 1.43760 145 C 13 s Ryd( 4s) 0.00008 4.44395 146 C 13 px Val( 2p) 1.06687 -0.07429 147 C 13 px Ryd( 3p) 0.00225 0.71930 148 C 13 py Val( 2p) 1.05571 -0.07075 149 C 13 py Ryd( 3p) 0.00348 0.91008 150 C 13 pz Val( 2p) 0.80446 -0.03865 151 C 13 pz Ryd( 3p) 0.00543 0.67136 152 C 13 dxy Ryd( 3d) 0.00117 2.10072 153 C 13 dxz Ryd( 3d) 0.00084 1.99183 154 C 13 dyz Ryd( 3d) 0.00170 2.24652 155 C 13 dx2y2 Ryd( 3d) 0.00111 2.14076 156 C 13 dz2 Ryd( 3d) 0.00193 2.23229 157 C 14 s Cor( 1s) 1.99999 -10.18874 158 C 14 s Val( 2s) 1.05588 -0.17368 159 C 14 s Ryd( 3s) 0.00059 1.50294 160 C 14 s Ryd( 4s) 0.00003 4.24886 161 C 14 px Val( 2p) 1.15037 -0.07184 162 C 14 px Ryd( 3p) 0.00299 0.71053 163 C 14 py Val( 2p) 1.13466 -0.07397 164 C 14 py Ryd( 3p) 0.00257 0.74912 165 C 14 pz Val( 2p) 1.14848 -0.07670 166 C 14 pz Ryd( 3p) 0.00202 0.66272 167 C 14 dxy Ryd( 3d) 0.00119 2.21915 168 C 14 dxz Ryd( 3d) 0.00027 1.91634 169 C 14 dyz Ryd( 3d) 0.00132 2.20429 170 C 14 dx2y2 Ryd( 3d) 0.00053 1.98694 171 C 14 dz2 Ryd( 3d) 0.00087 2.15041 172 C 15 s Cor( 1s) 1.99999 -10.20365 173 C 15 s Val( 2s) 1.02810 -0.15310 174 C 15 s Ryd( 3s) 0.00156 1.40464 175 C 15 s Ryd( 4s) 0.00004 4.31096 176 C 15 px Val( 2p) 0.91857 -0.03392 177 C 15 px Ryd( 3p) 0.00370 0.75152 178 C 15 py Val( 2p) 1.06702 -0.04685 179 C 15 py Ryd( 3p) 0.00205 0.63660 180 C 15 pz Val( 2p) 1.22904 -0.07529 181 C 15 pz Ryd( 3p) 0.00417 0.86133 182 C 15 dxy Ryd( 3d) 0.00136 2.29911 183 C 15 dxz Ryd( 3d) 0.00070 1.95536 184 C 15 dyz Ryd( 3d) 0.00174 2.21210 185 C 15 dx2y2 Ryd( 3d) 0.00052 2.11201 186 C 15 dz2 Ryd( 3d) 0.00114 2.13426 187 H 16 s Val( 1s) 0.75672 0.12479 188 H 16 s Ryd( 2s) 0.00304 0.69877 189 H 17 s Val( 1s) 0.75274 0.12270 190 H 17 s Ryd( 2s) 0.00120 0.64583 191 H 18 s Val( 1s) 0.75851 0.09427 192 H 18 s Ryd( 2s) 0.00113 0.64169 193 H 19 s Val( 1s) 0.75584 0.09726 194 H 19 s Ryd( 2s) 0.00184 0.65520 195 O 20 s Cor( 1s) 2.00000 -19.14825 196 O 20 s Val( 2s) 1.69135 -0.72369 197 O 20 s Ryd( 3s) 0.00132 1.75722 198 O 20 s Ryd( 4s) 0.00004 3.63999 199 O 20 px Val( 2p) 1.60156 -0.27843 200 O 20 px Ryd( 3p) 0.00182 1.25851 201 O 20 py Val( 2p) 1.80798 -0.28115 202 O 20 py Ryd( 3p) 0.00193 1.07837 203 O 20 pz Val( 2p) 1.64371 -0.28209 204 O 20 pz Ryd( 3p) 0.00158 1.08355 205 O 20 dxy Ryd( 3d) 0.00127 1.97142 206 O 20 dxz Ryd( 3d) 0.00157 1.97514 207 O 20 dyz Ryd( 3d) 0.00167 2.18174 208 O 20 dx2y2 Ryd( 3d) 0.00168 2.10740 209 O 20 dz2 Ryd( 3d) 0.00220 2.22214 210 H 21 s Val( 1s) 0.52601 0.14092 211 H 21 s Ryd( 2s) 0.00171 0.66408 212 H 22 s Val( 1s) 0.77949 0.09562 213 H 22 s Ryd( 2s) 0.00178 0.61077 214 H 23 s Val( 1s) 0.75090 0.10463 215 H 23 s Ryd( 2s) 0.00220 0.68974 216 H 24 s Val( 1s) 0.76758 0.09574 217 H 24 s Ryd( 2s) 0.00169 0.70423 218 N 25 s Cor( 1s) 2.00000 -14.31583 219 N 25 s Val( 2s) 1.42809 -0.44737 220 N 25 s Ryd( 3s) 0.00023 1.57944 221 N 25 s Ryd( 4s) 0.00002 3.65350 222 N 25 px Val( 2p) 1.29361 -0.15563 223 N 25 px Ryd( 3p) 0.00205 0.85172 224 N 25 py Val( 2p) 1.75119 -0.20938 225 N 25 py Ryd( 3p) 0.00526 0.84201 226 N 25 pz Val( 2p) 1.39615 -0.17520 227 N 25 pz Ryd( 3p) 0.00192 0.91062 228 N 25 dxy Ryd( 3d) 0.00197 2.15932 229 N 25 dxz Ryd( 3d) 0.00139 2.21292 230 N 25 dyz Ryd( 3d) 0.00168 1.93737 231 N 25 dx2y2 Ryd( 3d) 0.00129 1.99298 232 N 25 dz2 Ryd( 3d) 0.00107 2.04831 233 H 26 s Val( 1s) 0.62458 0.14491 234 H 26 s Ryd( 2s) 0.00142 0.67829 235 H 27 s Val( 1s) 0.62209 0.14641 236 H 27 s Ryd( 2s) 0.00184 0.66423 237 H 28 s Val( 1s) 0.75831 0.10244 238 H 28 s Ryd( 2s) 0.00185 0.71000 239 H 29 s Val( 1s) 0.76168 0.09742 240 H 29 s Ryd( 2s) 0.00144 0.73235 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.27916 1.99999 4.26270 0.01647 6.27916 C 2 -0.12091 2.00000 4.10787 0.01304 6.12091 C 3 0.42201 2.00000 3.55414 0.02385 5.57799 N 4 -0.50799 2.00000 5.48891 0.01908 7.50799 C 5 0.02872 2.00000 3.94877 0.02252 5.97128 C 6 -0.30743 2.00000 4.29400 0.01343 6.30743 C 7 -0.20527 2.00000 4.19191 0.01336 6.20527 H 8 0.22792 0.00000 0.76983 0.00225 0.77208 H 9 0.23851 0.00000 0.76060 0.00088 0.76149 H 10 0.22022 0.00000 0.77866 0.00112 0.77978 N 11 -0.48436 2.00000 5.47048 0.01388 7.48436 C 12 -0.27951 1.99999 4.26414 0.01538 6.27951 C 13 0.08990 1.99999 3.89008 0.02003 5.91010 C 14 -0.50177 1.99999 4.48939 0.01238 6.50177 C 15 -0.25970 1.99999 4.24273 0.01698 6.25970 H 16 0.24024 0.00000 0.75672 0.00304 0.75976 H 17 0.24606 0.00000 0.75274 0.00120 0.75394 H 18 0.24036 0.00000 0.75851 0.00113 0.75964 H 19 0.24232 0.00000 0.75584 0.00184 0.75768 O 20 -0.75968 2.00000 6.74461 0.01508 8.75968 H 21 0.47228 0.00000 0.52601 0.00171 0.52772 H 22 0.21873 0.00000 0.77949 0.00178 0.78127 H 23 0.24690 0.00000 0.75090 0.00220 0.75310 H 24 0.23074 0.00000 0.76758 0.00169 0.76926 N 25 -0.88592 2.00000 5.86904 0.01688 7.88592 H 26 0.37400 0.00000 0.62458 0.00142 0.62600 H 27 0.37607 0.00000 0.62209 0.00184 0.62393 H 28 0.23984 0.00000 0.75831 0.00185 0.76016 H 29 0.23688 0.00000 0.76168 0.00144 0.76312 ==================================================================== * Total * 0.00000 27.99995 75.74231 0.25774 104.00000 Natural Population --------------------------------------------------------- Core 27.99995 ( 99.9998% of 28) Valence 75.74231 ( 99.6609% of 76) Natural Minimal Basis 103.74226 ( 99.7522% of 104) Natural Rydberg Basis 0.25774 ( 0.2478% of 104) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.01)2p( 3.25)3p( 0.01)3d( 0.01) C 2 [core]2s( 0.90)2p( 3.20)3p( 0.01) C 3 [core]2s( 0.79)2p( 2.76)3p( 0.01)3d( 0.01) N 4 [core]2s( 1.36)2p( 4.12)3p( 0.01)3d( 0.01) C 5 [core]2s( 0.93)2p( 3.02)3p( 0.02)3d( 0.01) C 6 [core]2s( 0.97)2p( 3.32)3p( 0.01) C 7 [core]2s( 0.96)2p( 3.24)3p( 0.01) H 8 1s( 0.77) H 9 1s( 0.76) H 10 1s( 0.78) N 11 [core]2s( 1.22)2p( 4.25)3p( 0.01) C 12 [core]2s( 1.03)2p( 3.23)3p( 0.01)3d( 0.01) C 13 [core]2s( 0.96)2p( 2.93)3p( 0.01)3d( 0.01) C 14 [core]2s( 1.06)2p( 3.43)3p( 0.01) C 15 [core]2s( 1.03)2p( 3.21)3p( 0.01)3d( 0.01) H 16 1s( 0.76) H 17 1s( 0.75) H 18 1s( 0.76) H 19 1s( 0.76) O 20 [core]2s( 1.69)2p( 5.05)3p( 0.01)3d( 0.01) H 21 1s( 0.53) H 22 1s( 0.78) H 23 1s( 0.75) H 24 1s( 0.77) N 25 [core]2s( 1.43)2p( 4.44)3p( 0.01)3d( 0.01) H 26 1s( 0.62) H 27 1s( 0.62) H 28 1s( 0.76) H 29 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 100.55472 3.44528 14 31 0 7 3 3 2 2 1.80 100.55472 3.44528 14 31 0 7 3 3 3 2 1.76 100.38203 3.61797 14 30 0 8 3 3 4 2 1.74 100.89918 3.10082 14 31 0 7 2 3 5 2 1.71 100.89918 3.10082 14 31 0 7 2 3 6 2 1.70 101.55741 2.44259 14 32 0 6 1 3 7 2 1.68 102.15079 1.84921 14 33 0 5 0 3 8 2 1.64 102.15079 1.84921 14 33 0 5 0 3 9 2 1.56 102.15079 1.84921 14 33 0 5 0 3 10 2 1.68 102.15079 1.84921 14 33 0 5 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 27.99995 (100.000% of 28) Valence Lewis 74.15085 ( 97.567% of 76) ================== ============================= Total Lewis 102.15079 ( 98.222% of 104) ----------------------------------------------------- Valence non-Lewis 1.68819 ( 1.623% of 104) Rydberg non-Lewis 0.16102 ( 0.155% of 104) ================== ============================= Total non-Lewis 1.84921 ( 1.778% of 104) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 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 2. (2.00000) CR ( 1) C 2 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 3. (2.00000) CR ( 1) C 3 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 4. (2.00000) CR ( 1) N 4 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 5. (2.00000) CR ( 1) C 5 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 6. (2.00000) CR ( 1) C 6 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 7. (2.00000) CR ( 1) C 7 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 8. (2.00000) CR ( 1) N 11 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 9. (1.99999) CR ( 1) C 12 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 10. (1.99999) CR ( 1) C 13 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 11. (1.99999) CR ( 1) C 14 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 12. (1.99999) CR ( 1) C 15 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 13. (2.00000) CR ( 1) O 20 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 14. (2.00000) CR ( 1) N 25 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 15. (1.90937) LP ( 1) N 4 s( 28.78%)p 2.47( 71.10%)d 0.00( 0.11%) 0.0000 0.5363 0.0127 -0.0001 -0.6582 0.0204 -0.4892 0.0098 -0.1948 0.0062 -0.0275 -0.0091 -0.0085 -0.0072 0.0135 16. (1.76257) LP ( 1) N 11 s( 5.98%)p15.71( 93.99%)d 0.01( 0.03%) 0.0000 0.2446 -0.0016 0.0005 0.1523 -0.0025 0.4544 -0.0058 -0.8427 0.0059 -0.0014 -0.0003 0.0119 0.0036 -0.0122 17. (1.98128) LP ( 1) O 20 s( 49.97%)p 1.00( 49.96%)d 0.00( 0.07%) 0.0000 0.7068 0.0112 0.0008 0.4435 -0.0064 -0.1610 -0.0004 0.5263 -0.0009 0.0087 -0.0219 0.0029 -0.0048 -0.0087 18. (1.95826) LP ( 2) O 20 s( 0.13%)p99.99( 99.76%)d 0.78( 0.10%) 0.0000 0.0359 -0.0061 -0.0013 -0.2837 0.0053 0.8455 -0.0098 0.4496 -0.0080 -0.0179 -0.0020 -0.0192 0.0030 -0.0182 19. (1.95197) LP ( 1) N 25 s( 20.27%)p 3.93( 79.63%)d 0.00( 0.09%) 0.0000 0.4502 0.0022 -0.0008 -0.1657 0.0091 0.8470 -0.0365 -0.2237 0.0099 0.0090 -0.0024 0.0133 0.0228 0.0127 20. (1.98178) BD ( 1) C 1- C 2 ( 48.53%) 0.6966* C 1 s( 28.62%)p 2.49( 71.32%)d 0.00( 0.06%) 0.0000 0.5349 -0.0046 -0.0021 0.0978 -0.0014 -0.8258 -0.0011 0.1475 0.0023 -0.0029 0.0004 -0.0068 -0.0213 -0.0102 ( 51.47%) 0.7174* C 2 s( 31.96%)p 2.13( 68.01%)d 0.00( 0.04%) 0.0000 0.5653 0.0034 0.0017 -0.0668 0.0022 0.8160 -0.0108 -0.0978 -0.0002 -0.0017 0.0016 -0.0052 -0.0146 -0.0113 21. (1.99458) BD ( 1) C 1- N 25 ( 41.05%) 0.6407* C 1 s( 24.56%)p 3.07( 75.34%)d 0.00( 0.10%) 0.0000 0.4943 -0.0353 0.0005 0.7667 0.0191 0.3986 0.0386 -0.0685 -0.0098 0.0233 -0.0037 -0.0015 0.0150 -0.0158 ( 58.95%) 0.7678* N 25 s( 31.87%)p 2.13( 68.02%)d 0.00( 0.10%) 0.0000 0.5646 0.0001 -0.0023 -0.7064 -0.0161 -0.4193 0.0039 0.0712 -0.0015 0.0303 -0.0070 -0.0022 0.0003 -0.0085 22. (1.97367) BD ( 1) C 1- H 28 ( 62.18%) 0.7885* C 1 s( 23.39%)p 3.27( 76.52%)d 0.00( 0.09%) 0.0000 0.4835 0.0139 0.0008 -0.4443 0.0143 0.1276 0.0165 -0.7422 0.0109 -0.0044 0.0225 -0.0044 0.0062 0.0176 ( 37.82%) 0.6150* H 28 s(100.00%) 1.0000 0.0042 23. (1.97257) BD ( 1) C 1- H 29 ( 61.96%) 0.7871* C 1 s( 23.44%)p 3.26( 76.47%)d 0.00( 0.09%) 0.0000 0.4840 0.0131 0.0009 -0.4493 0.0109 0.3758 0.0096 0.6490 -0.0139 -0.0121 -0.0193 0.0162 0.0022 0.0108 ( 38.04%) 0.6168* H 29 s(100.00%) 1.0000 0.0032 24. (1.97606) BD ( 1) C 2- C 3 ( 50.36%) 0.7097* C 2 s( 33.22%)p 2.01( 66.72%)d 0.00( 0.06%) 0.0000 0.5763 -0.0004 -0.0004 -0.6582 -0.0046 -0.4678 0.0053 -0.1227 -0.0009 0.0192 0.0060 0.0035 0.0040 -0.0141 ( 49.64%) 0.7045* C 3 s( 37.95%)p 1.63( 62.00%)d 0.00( 0.05%) 0.0000 0.6158 0.0185 -0.0015 0.5889 -0.0213 0.5007 -0.0062 0.1484 -0.0081 0.0190 0.0036 0.0051 0.0012 -0.0095 25. (1.97525) BD ( 1) C 2- C 7 ( 50.63%) 0.7115* C 2 s( 34.77%)p 1.87( 65.18%)d 0.00( 0.05%) 0.0000 0.5896 -0.0086 -0.0015 0.7087 0.0177 -0.3254 0.0096 0.2078 0.0071 -0.0140 0.0088 -0.0046 0.0087 -0.0119 ( 49.37%) 0.7027* C 7 s( 35.72%)p 1.80( 64.22%)d 0.00( 0.07%) 0.0000 0.5976 -0.0054 -0.0027 -0.6941 0.0009 0.3511 0.0228 -0.1913 0.0009 -0.0137 0.0111 -0.0041 0.0127 -0.0136 26. (1.70390) BD ( 2) C 2- C 7 ( 52.60%) 0.7253* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0035 -0.0005 0.0005 -0.2433 0.0063 0.0933 -0.0002 0.9652 -0.0031 0.0039 0.0099 -0.0164 -0.0017 0.0066 ( 47.40%) 0.6885* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0023 0.0005 0.0003 -0.2403 0.0041 0.0491 -0.0003 0.9692 -0.0080 -0.0018 -0.0192 0.0006 0.0044 -0.0100 27. (1.98181) BD ( 1) C 3- N 4 ( 41.32%) 0.6428* C 3 s( 32.18%)p 2.10( 67.72%)d 0.00( 0.10%) 0.0000 0.5672 -0.0120 0.0007 0.0969 -0.0240 -0.8162 -0.0286 0.0122 -0.0049 -0.0045 0.0006 0.0003 -0.0267 -0.0150 ( 58.68%) 0.7660* N 4 s( 34.91%)p 1.86( 64.93%)d 0.00( 0.16%) 0.0000 0.5908 -0.0062 -0.0003 -0.1157 -0.0119 0.7972 0.0063 0.0126 -0.0034 0.0054 0.0033 0.0040 -0.0322 -0.0226 28. (1.71296) BD ( 2) C 3- N 4 ( 38.58%) 0.6212* C 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0010 0.0048 0.0001 -0.2352 0.0048 -0.0126 -0.0073 0.9713 -0.0097 0.0066 0.0096 -0.0279 -0.0046 0.0020 ( 61.42%) 0.7837* N 4 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0030 0.0012 0.0003 -0.2444 -0.0044 -0.0529 -0.0009 0.9671 0.0163 -0.0087 0.0260 0.0297 -0.0057 0.0145 29. (1.98528) BD ( 1) C 3- N 11 ( 38.54%) 0.6208* C 3 s( 29.72%)p 2.36( 70.18%)d 0.00( 0.11%) 0.0000 0.5448 -0.0174 0.0020 -0.7661 -0.0110 0.2853 -0.0017 -0.1823 -0.0105 -0.0178 0.0111 -0.0031 0.0203 -0.0139 ( 61.46%) 0.7840* N 11 s( 35.10%)p 1.85( 64.82%)d 0.00( 0.08%) 0.0000 0.5924 -0.0074 -0.0002 0.7462 0.0073 -0.2471 0.0012 0.1737 -0.0064 -0.0155 0.0162 -0.0021 0.0136 -0.0111 30. (1.98446) BD ( 1) N 4- C 5 ( 59.91%) 0.7740* N 4 s( 36.26%)p 1.75( 63.59%)d 0.00( 0.16%) 0.0000 0.6020 -0.0141 0.0002 0.7004 -0.0017 -0.3462 -0.0331 0.1562 -0.0017 -0.0113 0.0161 -0.0027 0.0280 -0.0196 ( 40.09%) 0.6331* C 5 s( 31.64%)p 2.16( 68.24%)d 0.00( 0.12%) 0.0000 0.5619 -0.0249 0.0022 -0.7230 -0.0588 0.3385 -0.0219 -0.2023 -0.0161 -0.0217 0.0129 -0.0058 0.0168 -0.0156 31. (1.98627) BD ( 1) C 5- C 6 ( 49.21%) 0.7015* C 5 s( 38.45%)p 1.60( 61.49%)d 0.00( 0.06%) 0.0000 0.6201 -0.0002 -0.0030 0.6229 0.0291 0.4283 -0.0206 0.2052 0.0075 0.0195 0.0087 0.0064 0.0052 -0.0111 ( 50.79%) 0.7126* C 6 s( 34.80%)p 1.87( 65.13%)d 0.00( 0.07%) 0.0000 0.5899 -0.0072 -0.0010 -0.6287 0.0018 -0.4724 -0.0370 -0.1775 -0.0004 0.0169 0.0107 0.0051 0.0092 -0.0133 32. (1.68087) BD ( 2) C 5- C 6 ( 45.61%) 0.6754* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0028 0.0003 0.0002 0.2870 -0.0039 0.0369 -0.0006 -0.9567 0.0193 0.0056 -0.0095 -0.0189 0.0020 -0.0067 ( 54.39%) 0.7375* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0043 -0.0001 -0.0001 0.2663 -0.0047 0.0130 -0.0006 -0.9634 0.0183 -0.0006 0.0172 0.0000 -0.0052 0.0101 33. (1.98282) BD ( 1) C 5- H 10 ( 61.39%) 0.7835* C 5 s( 29.86%)p 2.35( 70.06%)d 0.00( 0.08%) 0.0000 0.5462 0.0160 0.0014 0.0385 -0.0143 -0.8355 0.0232 -0.0191 -0.0034 -0.0020 0.0000 0.0017 -0.0243 -0.0144 ( 38.61%) 0.6214* H 10 s(100.00%) 1.0000 0.0035 34. (1.97942) BD ( 1) C 6- C 7 ( 49.42%) 0.7030* C 6 s( 34.88%)p 1.86( 65.05%)d 0.00( 0.07%) 0.0000 0.5906 -0.0086 -0.0011 -0.0510 0.0305 0.8040 0.0211 -0.0006 0.0087 -0.0061 0.0026 -0.0019 -0.0190 -0.0157 ( 50.58%) 0.7112* C 7 s( 35.73%)p 1.80( 64.21%)d 0.00( 0.06%) 0.0000 0.5976 -0.0098 -0.0008 0.0964 0.0328 -0.7923 -0.0106 0.0626 0.0077 -0.0023 0.0019 -0.0016 -0.0193 -0.0151 35. (1.98292) BD ( 1) C 6- H 9 ( 62.04%) 0.7877* C 6 s( 30.24%)p 2.30( 69.69%)d 0.00( 0.07%) 0.0000 0.5497 0.0116 0.0022 0.7278 -0.0120 -0.3571 0.0042 0.1988 -0.0024 -0.0162 0.0101 -0.0043 0.0122 -0.0130 ( 37.96%) 0.6161* H 9 s(100.00%) 1.0000 0.0018 36. (1.98187) BD ( 1) C 7- H 8 ( 61.72%) 0.7856* C 7 s( 28.48%)p 2.51( 71.45%)d 0.00( 0.08%) 0.0000 0.5335 0.0119 0.0030 0.6705 -0.0058 0.4949 -0.0161 0.1399 0.0008 0.0212 0.0072 0.0043 0.0064 -0.0145 ( 38.28%) 0.6187* H 8 s(100.00%) 1.0000 0.0042 37. (1.97966) BD ( 1) N 11- C 12 ( 61.71%) 0.7856* N 11 s( 28.96%)p 2.45( 70.98%)d 0.00( 0.06%) 0.0000 0.5382 0.0006 -0.0004 -0.3185 0.0045 0.6408 0.0112 0.4444 -0.0005 -0.0100 -0.0078 0.0208 -0.0012 0.0006 ( 38.29%) 0.6187* C 12 s( 22.74%)p 3.39( 77.12%)d 0.01( 0.14%) 0.0000 0.4763 -0.0223 -0.0016 0.4105 0.0196 -0.6463 -0.0121 -0.4289 -0.0221 -0.0198 -0.0126 0.0250 -0.0122 -0.0063 38. (1.98375) BD ( 1) N 11- C 15 ( 62.31%) 0.7894* N 11 s( 29.87%)p 2.35( 70.07%)d 0.00( 0.06%) 0.0000 0.5465 0.0041 -0.0003 -0.5637 0.0058 -0.5666 -0.0008 -0.2486 -0.0119 0.0158 0.0020 0.0053 -0.0008 -0.0175 ( 37.69%) 0.6139* C 15 s( 22.09%)p 3.52( 77.76%)d 0.01( 0.14%) 0.0000 0.4697 -0.0188 -0.0018 0.6419 0.0232 0.5535 0.0174 0.2415 -0.0078 0.0289 0.0122 0.0130 -0.0008 -0.0159 39. (1.97727) BD ( 1) C 12- C 13 ( 50.48%) 0.7105* C 12 s( 27.22%)p 2.67( 72.72%)d 0.00( 0.06%) 0.0000 0.5217 -0.0056 -0.0023 -0.8370 0.0010 -0.1609 0.0135 0.0189 0.0149 0.0120 0.0007 0.0007 0.0188 -0.0122 ( 49.52%) 0.7037* C 13 s( 26.35%)p 2.79( 73.59%)d 0.00( 0.07%) 0.0000 0.5133 -0.0033 -0.0013 0.8295 -0.0079 0.2141 0.0245 0.0309 0.0167 0.0059 -0.0010 0.0027 0.0214 -0.0135 40. (1.98384) BD ( 1) C 12- H 23 ( 62.73%) 0.7920* C 12 s( 25.15%)p 2.97( 74.76%)d 0.00( 0.08%) 0.0000 0.5015 0.0091 0.0016 0.3223 -0.0081 0.0417 0.0101 0.8011 -0.0090 0.0019 0.0151 0.0015 0.0039 0.0243 ( 37.27%) 0.6105* H 23 s(100.00%) 1.0000 0.0048 41. (1.98286) BD ( 1) C 12- H 24 ( 61.94%) 0.7870* C 12 s( 24.94%)p 3.01( 74.97%)d 0.00( 0.09%) 0.0000 0.4994 0.0059 0.0014 0.1589 0.0018 0.7431 -0.0024 -0.4148 0.0130 0.0058 -0.0019 -0.0220 -0.0188 -0.0047 ( 38.06%) 0.6169* H 24 s(100.00%) 1.0000 0.0037 42. (1.98146) BD ( 1) C 13- C 14 ( 49.56%) 0.7040* C 13 s( 27.51%)p 2.63( 72.43%)d 0.00( 0.06%) 0.0000 0.5245 0.0072 -0.0019 -0.1663 -0.0270 -0.5206 0.0166 -0.6516 -0.0067 0.0016 0.0021 0.0219 -0.0052 0.0090 ( 50.44%) 0.7102* C 14 s( 25.76%)p 2.88( 74.19%)d 0.00( 0.06%) 0.0000 0.5075 -0.0020 -0.0019 0.0306 -0.0261 0.5323 0.0037 0.6759 0.0047 0.0026 0.0056 0.0199 -0.0052 0.0110 43. (1.99339) BD ( 1) C 13- O 20 ( 32.90%) 0.5736* C 13 s( 19.87%)p 4.02( 79.94%)d 0.01( 0.19%) 0.0000 0.4445 -0.0342 0.0017 -0.1905 -0.0099 -0.4377 -0.0028 0.7548 0.0411 0.0077 -0.0130 -0.0314 -0.0078 0.0240 ( 67.10%) 0.8191* O 20 s( 30.33%)p 2.29( 69.53%)d 0.00( 0.14%) 0.0000 0.5507 -0.0052 -0.0037 0.1239 0.0035 0.4013 0.0041 -0.7204 0.0004 0.0020 0.0045 -0.0257 0.0003 0.0264 44. (1.98530) BD ( 1) C 13- H 22 ( 61.65%) 0.7852* C 13 s( 26.27%)p 2.80( 73.63%)d 0.00( 0.09%) 0.0000 0.5124 0.0132 0.0019 -0.4961 0.0084 0.6994 -0.0196 -0.0208 0.0120 -0.0232 0.0031 -0.0020 -0.0104 -0.0164 ( 38.35%) 0.6193* H 22 s(100.00%) 1.0000 0.0053 45. (1.98328) BD ( 1) C 14- C 15 ( 50.61%) 0.7114* C 14 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.06%) 0.0000 0.5145 -0.0061 -0.0023 0.6868 -0.0063 -0.5118 -0.0221 -0.0141 -0.0148 -0.0183 0.0043 -0.0010 0.0106 -0.0111 ( 49.39%) 0.7028* C 15 s( 26.97%)p 2.71( 72.97%)d 0.00( 0.07%) 0.0000 0.5192 -0.0085 -0.0025 -0.7319 -0.0078 0.4357 -0.0129 -0.0607 -0.0187 -0.0216 0.0005 0.0000 0.0046 -0.0129 46. (1.98185) BD ( 1) C 14- H 18 ( 62.04%) 0.7877* C 14 s( 24.22%)p 3.13( 75.70%)d 0.00( 0.08%) 0.0000 0.4921 -0.0006 0.0015 -0.7247 0.0041 -0.4792 0.0097 0.0412 -0.0175 0.0228 -0.0032 -0.0017 0.0097 -0.0133 ( 37.96%) 0.6161* H 18 s(100.00%) 1.0000 0.0013 47. (1.97926) BD ( 1) C 14- H 19 ( 62.23%) 0.7889* C 14 s( 23.46%)p 3.26( 76.45%)d 0.00( 0.09%) 0.0000 0.4843 0.0059 0.0020 -0.0259 -0.0196 0.4726 -0.0133 -0.7348 -0.0024 0.0008 0.0000 -0.0241 -0.0087 0.0143 ( 37.77%) 0.6145* H 19 s(100.00%) 1.0000 0.0028 48. (1.98531) BD ( 1) C 15- H 16 ( 62.70%) 0.7918* C 15 s( 25.48%)p 2.92( 74.44%)d 0.00( 0.09%) 0.0000 0.5046 0.0130 0.0015 -0.0598 0.0025 -0.6187 -0.0086 0.5980 -0.0191 0.0033 -0.0044 -0.0251 -0.0121 0.0074 ( 37.30%) 0.6108* H 16 s(100.00%) 1.0000 0.0072 49. (1.98346) BD ( 1) C 15- H 17 ( 62.53%) 0.7908* C 15 s( 25.49%)p 2.92( 74.43%)d 0.00( 0.08%) 0.0000 0.5049 0.0027 0.0016 0.2154 -0.0054 -0.3449 -0.0059 -0.7606 0.0151 -0.0053 -0.0110 0.0169 -0.0017 0.0202 ( 37.47%) 0.6121* H 17 s(100.00%) 1.0000 0.0029 50. (1.98878) BD ( 1) O 20- H 21 ( 73.81%) 0.8592* O 20 s( 19.55%)p 4.11( 80.25%)d 0.01( 0.20%) 0.0000 0.4417 -0.0190 0.0025 -0.8392 -0.0168 -0.3108 -0.0183 0.0197 0.0243 0.0170 0.0186 0.0024 0.0329 -0.0166 ( 26.19%) 0.5117* H 21 s(100.00%) 1.0000 -0.0040 51. (1.99038) BD ( 1) N 25- H 26 ( 68.90%) 0.8301* N 25 s( 23.77%)p 3.20( 76.08%)d 0.01( 0.15%) 0.0000 0.4875 -0.0023 0.0015 0.4482 0.0202 0.0262 0.0237 0.7471 0.0139 -0.0079 0.0234 -0.0153 0.0117 0.0220 ( 31.10%) 0.5577* H 26 s(100.00%) 1.0000 -0.0032 52. (1.99108) BD ( 1) N 25- H 27 ( 69.07%) 0.8311* N 25 s( 24.00%)p 3.16( 75.85%)d 0.01( 0.14%) 0.0000 0.4899 -0.0015 0.0018 0.5192 0.0217 -0.3222 0.0146 -0.6197 -0.0208 -0.0208 -0.0170 0.0268 0.0021 -0.0024 ( 30.93%) 0.5561* H 27 s(100.00%) 1.0000 -0.0043 ---------------- non-Lewis ---------------------------------------------------- 53. (0.04298) BD*( 1) C 1- C 2 ( 51.47%) 0.7174* C 1 s( 28.62%)p 2.49( 71.32%)d 0.00( 0.06%) 0.0000 -0.5349 0.0046 0.0021 -0.0978 0.0014 0.8258 0.0011 -0.1475 -0.0023 0.0029 -0.0004 0.0068 0.0213 0.0102 ( 48.53%) -0.6966* C 2 s( 31.96%)p 2.13( 68.01%)d 0.00( 0.04%) 0.0000 -0.5653 -0.0034 -0.0017 0.0668 -0.0022 -0.8160 0.0108 0.0978 0.0002 0.0017 -0.0016 0.0052 0.0146 0.0113 54. (0.00662) BD*( 1) C 1- N 25 ( 58.95%) 0.7678* C 1 s( 24.56%)p 3.07( 75.34%)d 0.00( 0.10%) 0.0000 0.4943 -0.0353 0.0005 0.7667 0.0191 0.3986 0.0386 -0.0685 -0.0098 0.0233 -0.0037 -0.0015 0.0150 -0.0158 ( 41.05%) -0.6407* N 25 s( 31.87%)p 2.13( 68.02%)d 0.00( 0.10%) 0.0000 0.5646 0.0001 -0.0023 -0.7064 -0.0161 -0.4193 0.0039 0.0712 -0.0015 0.0303 -0.0070 -0.0022 0.0003 -0.0085 55. (0.01904) BD*( 1) C 1- H 28 ( 37.82%) 0.6150* C 1 s( 23.39%)p 3.27( 76.52%)d 0.00( 0.09%) 0.0000 -0.4835 -0.0139 -0.0008 0.4443 -0.0143 -0.1276 -0.0165 0.7422 -0.0109 0.0044 -0.0225 0.0044 -0.0062 -0.0176 ( 62.18%) -0.7885* H 28 s(100.00%) -1.0000 -0.0042 56. (0.01824) BD*( 1) C 1- H 29 ( 38.04%) 0.6168* C 1 s( 23.44%)p 3.26( 76.47%)d 0.00( 0.09%) 0.0000 -0.4840 -0.0131 -0.0009 0.4493 -0.0109 -0.3758 -0.0096 -0.6490 0.0139 0.0121 0.0193 -0.0162 -0.0022 -0.0108 ( 61.96%) -0.7871* H 29 s(100.00%) -1.0000 -0.0032 57. (0.03852) BD*( 1) C 2- C 3 ( 49.64%) 0.7045* C 2 s( 33.22%)p 2.01( 66.72%)d 0.00( 0.06%) 0.0000 -0.5763 0.0004 0.0004 0.6582 0.0046 0.4678 -0.0053 0.1227 0.0009 -0.0192 -0.0060 -0.0035 -0.0040 0.0141 ( 50.36%) -0.7097* C 3 s( 37.95%)p 1.63( 62.00%)d 0.00( 0.05%) 0.0000 -0.6158 -0.0185 0.0015 -0.5889 0.0213 -0.5007 0.0062 -0.1484 0.0081 -0.0190 -0.0036 -0.0051 -0.0012 0.0095 58. (0.01886) BD*( 1) C 2- C 7 ( 49.37%) 0.7027* C 2 s( 34.77%)p 1.87( 65.18%)d 0.00( 0.05%) 0.0000 -0.5896 0.0086 0.0015 -0.7087 -0.0177 0.3254 -0.0096 -0.2078 -0.0071 0.0140 -0.0088 0.0046 -0.0087 0.0119 ( 50.63%) -0.7115* C 7 s( 35.72%)p 1.80( 64.22%)d 0.00( 0.07%) 0.0000 -0.5976 0.0054 0.0027 0.6941 -0.0009 -0.3511 -0.0228 0.1913 -0.0009 0.0137 -0.0111 0.0041 -0.0127 0.0136 59. (0.31503) BD*( 2) C 2- C 7 ( 47.40%) 0.6885* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0035 -0.0005 0.0005 -0.2433 0.0063 0.0933 -0.0002 0.9652 -0.0031 0.0039 0.0099 -0.0164 -0.0017 0.0066 ( 52.60%) -0.7253* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0023 0.0005 0.0003 -0.2403 0.0041 0.0491 -0.0003 0.9692 -0.0080 -0.0018 -0.0192 0.0006 0.0044 -0.0100 60. (0.02312) BD*( 1) C 3- N 4 ( 58.68%) 0.7660* C 3 s( 32.18%)p 2.10( 67.72%)d 0.00( 0.10%) 0.0000 0.5672 -0.0120 0.0007 0.0969 -0.0240 -0.8162 -0.0286 0.0122 -0.0049 -0.0045 0.0006 0.0003 -0.0267 -0.0150 ( 41.32%) -0.6428* N 4 s( 34.91%)p 1.86( 64.93%)d 0.00( 0.16%) 0.0000 0.5908 -0.0062 -0.0003 -0.1157 -0.0119 0.7972 0.0063 0.0126 -0.0034 0.0054 0.0033 0.0040 -0.0322 -0.0226 61. (0.44736) BD*( 2) C 3- N 4 ( 61.42%) 0.7837* C 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0010 0.0048 0.0001 -0.2352 0.0048 -0.0126 -0.0073 0.9713 -0.0097 0.0066 0.0096 -0.0279 -0.0046 0.0020 ( 38.58%) -0.6212* N 4 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0030 0.0012 0.0003 -0.2444 -0.0044 -0.0529 -0.0009 0.9671 0.0163 -0.0087 0.0260 0.0297 -0.0057 0.0145 62. (0.03963) BD*( 1) C 3- N 11 ( 61.46%) 0.7840* C 3 s( 29.72%)p 2.36( 70.18%)d 0.00( 0.11%) 0.0000 0.5448 -0.0174 0.0020 -0.7661 -0.0110 0.2853 -0.0017 -0.1823 -0.0105 -0.0178 0.0111 -0.0031 0.0203 -0.0139 ( 38.54%) -0.6208* N 11 s( 35.10%)p 1.85( 64.82%)d 0.00( 0.08%) 0.0000 0.5924 -0.0074 -0.0002 0.7462 0.0073 -0.2471 0.0012 0.1737 -0.0064 -0.0155 0.0162 -0.0021 0.0136 -0.0111 63. (0.01187) BD*( 1) N 4- C 5 ( 40.09%) 0.6331* N 4 s( 36.26%)p 1.75( 63.59%)d 0.00( 0.16%) 0.0000 -0.6020 0.0141 -0.0002 -0.7004 0.0017 0.3462 0.0331 -0.1562 0.0017 0.0113 -0.0161 0.0027 -0.0280 0.0196 ( 59.91%) -0.7740* C 5 s( 31.64%)p 2.16( 68.24%)d 0.00( 0.12%) 0.0000 -0.5619 0.0249 -0.0022 0.7230 0.0588 -0.3385 0.0219 0.2023 0.0161 0.0217 -0.0129 0.0058 -0.0168 0.0156 64. (0.02471) BD*( 1) C 5- C 6 ( 50.79%) 0.7126* C 5 s( 38.45%)p 1.60( 61.49%)d 0.00( 0.06%) 0.0000 0.6201 -0.0002 -0.0030 0.6229 0.0291 0.4283 -0.0206 0.2052 0.0075 0.0195 0.0087 0.0064 0.0052 -0.0111 ( 49.21%) -0.7015* C 6 s( 34.80%)p 1.87( 65.13%)d 0.00( 0.07%) 0.0000 0.5899 -0.0072 -0.0010 -0.6287 0.0018 -0.4724 -0.0370 -0.1775 -0.0004 0.0169 0.0107 0.0051 0.0092 -0.0133 65. (0.31634) BD*( 2) C 5- C 6 ( 54.39%) 0.7375* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0028 -0.0003 -0.0002 -0.2870 0.0039 -0.0369 0.0006 0.9567 -0.0193 -0.0056 0.0095 0.0189 -0.0020 0.0067 ( 45.61%) -0.6754* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0043 0.0001 0.0001 -0.2663 0.0047 -0.0130 0.0006 0.9634 -0.0183 0.0006 -0.0172 0.0000 0.0052 -0.0101 66. (0.02138) BD*( 1) C 5- H 10 ( 38.61%) 0.6214* C 5 s( 29.86%)p 2.35( 70.06%)d 0.00( 0.08%) 0.0000 -0.5462 -0.0160 -0.0014 -0.0385 0.0143 0.8355 -0.0232 0.0191 0.0034 0.0020 0.0000 -0.0017 0.0243 0.0144 ( 61.39%) -0.7835* H 10 s(100.00%) -1.0000 -0.0035 67. (0.01414) BD*( 1) C 6- C 7 ( 50.58%) 0.7112* C 6 s( 34.88%)p 1.86( 65.05%)d 0.00( 0.07%) 0.0000 -0.5906 0.0086 0.0011 0.0510 -0.0305 -0.8040 -0.0211 0.0006 -0.0087 0.0061 -0.0026 0.0019 0.0190 0.0157 ( 49.42%) -0.7030* C 7 s( 35.73%)p 1.80( 64.21%)d 0.00( 0.06%) 0.0000 -0.5976 0.0098 0.0008 -0.0964 -0.0328 0.7923 0.0106 -0.0626 -0.0077 0.0023 -0.0019 0.0016 0.0193 0.0151 68. (0.01285) BD*( 1) C 6- H 9 ( 37.96%) 0.6161* C 6 s( 30.24%)p 2.30( 69.69%)d 0.00( 0.07%) 0.0000 -0.5497 -0.0116 -0.0022 -0.7278 0.0120 0.3571 -0.0042 -0.1988 0.0024 0.0162 -0.0101 0.0043 -0.0122 0.0130 ( 62.04%) -0.7877* H 9 s(100.00%) -1.0000 -0.0018 69. (0.01803) BD*( 1) C 7- H 8 ( 38.28%) 0.6187* C 7 s( 28.48%)p 2.51( 71.45%)d 0.00( 0.08%) 0.0000 -0.5335 -0.0119 -0.0030 -0.6705 0.0058 -0.4949 0.0161 -0.1399 -0.0008 -0.0212 -0.0072 -0.0043 -0.0064 0.0145 ( 61.72%) -0.7856* H 8 s(100.00%) -1.0000 -0.0042 70. (0.02424) BD*( 1) N 11- C 12 ( 38.29%) 0.6187* N 11 s( 28.96%)p 2.45( 70.98%)d 0.00( 0.06%) 0.0000 -0.5382 -0.0006 0.0004 0.3185 -0.0045 -0.6408 -0.0112 -0.4444 0.0005 0.0100 0.0078 -0.0208 0.0012 -0.0006 ( 61.71%) -0.7856* C 12 s( 22.74%)p 3.39( 77.12%)d 0.01( 0.14%) 0.0000 -0.4763 0.0223 0.0016 -0.4105 -0.0196 0.6463 0.0121 0.4289 0.0221 0.0198 0.0126 -0.0250 0.0122 0.0063 71. (0.02346) BD*( 1) N 11- C 15 ( 37.69%) 0.6139* N 11 s( 29.87%)p 2.35( 70.07%)d 0.00( 0.06%) 0.0000 -0.5465 -0.0041 0.0003 0.5637 -0.0058 0.5666 0.0008 0.2486 0.0119 -0.0158 -0.0020 -0.0053 0.0008 0.0175 ( 62.31%) -0.7894* C 15 s( 22.09%)p 3.52( 77.76%)d 0.01( 0.14%) 0.0000 -0.4697 0.0188 0.0018 -0.6419 -0.0232 -0.5535 -0.0174 -0.2415 0.0078 -0.0289 -0.0122 -0.0130 0.0008 0.0159 72. (0.02325) BD*( 1) C 12- C 13 ( 49.52%) 0.7037* C 12 s( 27.22%)p 2.67( 72.72%)d 0.00( 0.06%) 0.0000 0.5217 -0.0056 -0.0023 -0.8370 0.0010 -0.1609 0.0135 0.0189 0.0149 0.0120 0.0007 0.0007 0.0188 -0.0122 ( 50.48%) -0.7105* C 13 s( 26.35%)p 2.79( 73.59%)d 0.00( 0.07%) 0.0000 0.5133 -0.0033 -0.0013 0.8295 -0.0079 0.2141 0.0245 0.0309 0.0167 0.0059 -0.0010 0.0027 0.0214 -0.0135 73. (0.01821) BD*( 1) C 12- H 23 ( 37.27%) 0.6105* C 12 s( 25.15%)p 2.97( 74.76%)d 0.00( 0.08%) 0.0000 -0.5015 -0.0091 -0.0016 -0.3223 0.0081 -0.0417 -0.0101 -0.8011 0.0090 -0.0019 -0.0151 -0.0015 -0.0039 -0.0243 ( 62.73%) -0.7920* H 23 s(100.00%) -1.0000 -0.0048 74. (0.02080) BD*( 1) C 12- H 24 ( 38.06%) 0.6169* C 12 s( 24.94%)p 3.01( 74.97%)d 0.00( 0.09%) 0.0000 -0.4994 -0.0059 -0.0014 -0.1589 -0.0018 -0.7431 0.0024 0.4148 -0.0130 -0.0058 0.0019 0.0220 0.0188 0.0047 ( 61.94%) -0.7870* H 24 s(100.00%) -1.0000 -0.0037 75. (0.03132) BD*( 1) C 13- C 14 ( 50.44%) 0.7102* C 13 s( 27.51%)p 2.63( 72.43%)d 0.00( 0.06%) 0.0000 0.5245 0.0072 -0.0019 -0.1663 -0.0270 -0.5206 0.0166 -0.6516 -0.0067 0.0016 0.0021 0.0219 -0.0052 0.0090 ( 49.56%) -0.7040* C 14 s( 25.76%)p 2.88( 74.19%)d 0.00( 0.06%) 0.0000 0.5075 -0.0020 -0.0019 0.0306 -0.0261 0.5323 0.0037 0.6759 0.0047 0.0026 0.0056 0.0199 -0.0052 0.0110 76. (0.02709) BD*( 1) C 13- O 20 ( 67.10%) 0.8191* C 13 s( 19.87%)p 4.02( 79.94%)d 0.01( 0.19%) 0.0000 0.4445 -0.0342 0.0017 -0.1905 -0.0099 -0.4377 -0.0028 0.7548 0.0411 0.0077 -0.0130 -0.0314 -0.0078 0.0240 ( 32.90%) -0.5736* O 20 s( 30.33%)p 2.29( 69.53%)d 0.00( 0.14%) 0.0000 0.5507 -0.0052 -0.0037 0.1239 0.0035 0.4013 0.0041 -0.7204 0.0004 0.0020 0.0045 -0.0257 0.0003 0.0264 77. (0.02934) BD*( 1) C 13- H 22 ( 38.35%) 0.6193* C 13 s( 26.27%)p 2.80( 73.63%)d 0.00( 0.09%) 0.0000 -0.5124 -0.0132 -0.0019 0.4961 -0.0084 -0.6994 0.0196 0.0208 -0.0120 0.0232 -0.0031 0.0020 0.0104 0.0164 ( 61.65%) -0.7852* H 22 s(100.00%) -1.0000 -0.0053 78. (0.01288) BD*( 1) C 14- C 15 ( 49.39%) 0.7028* C 14 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.06%) 0.0000 -0.5145 0.0061 0.0023 -0.6868 0.0063 0.5118 0.0221 0.0141 0.0148 0.0183 -0.0043 0.0010 -0.0106 0.0111 ( 50.61%) -0.7114* C 15 s( 26.97%)p 2.71( 72.97%)d 0.00( 0.07%) 0.0000 -0.5192 0.0085 0.0025 0.7319 0.0078 -0.4357 0.0129 0.0607 0.0187 0.0216 -0.0005 0.0000 -0.0046 0.0129 79. (0.01013) BD*( 1) C 14- H 18 ( 37.96%) 0.6161* C 14 s( 24.22%)p 3.13( 75.70%)d 0.00( 0.08%) 0.0000 -0.4921 0.0006 -0.0015 0.7247 -0.0041 0.4792 -0.0097 -0.0412 0.0175 -0.0228 0.0032 0.0017 -0.0097 0.0133 ( 62.04%) -0.7877* H 18 s(100.00%) -1.0000 -0.0013 80. (0.01343) BD*( 1) C 14- H 19 ( 37.77%) 0.6145* C 14 s( 23.46%)p 3.26( 76.45%)d 0.00( 0.09%) 0.0000 -0.4843 -0.0059 -0.0020 0.0259 0.0196 -0.4726 0.0133 0.7348 0.0024 -0.0008 0.0000 0.0241 0.0087 -0.0143 ( 62.23%) -0.7889* H 19 s(100.00%) -1.0000 -0.0028 81. (0.02570) BD*( 1) C 15- H 16 ( 37.30%) 0.6108* C 15 s( 25.48%)p 2.92( 74.44%)d 0.00( 0.09%) 0.0000 -0.5046 -0.0130 -0.0015 0.0598 -0.0025 0.6187 0.0086 -0.5980 0.0191 -0.0033 0.0044 0.0251 0.0121 -0.0074 ( 62.70%) -0.7918* H 16 s(100.00%) -1.0000 -0.0072 82. (0.01527) BD*( 1) C 15- H 17 ( 37.47%) 0.6121* C 15 s( 25.49%)p 2.92( 74.43%)d 0.00( 0.08%) 0.0000 -0.5049 -0.0027 -0.0016 -0.2154 0.0054 0.3449 0.0059 0.7606 -0.0151 0.0053 0.0110 -0.0169 0.0017 -0.0202 ( 62.53%) -0.7908* H 17 s(100.00%) -1.0000 -0.0029 83. (0.00709) BD*( 1) O 20- H 21 ( 26.19%) 0.5117* O 20 s( 19.55%)p 4.11( 80.25%)d 0.01( 0.20%) 0.0000 -0.4417 0.0190 -0.0025 0.8392 0.0168 0.3108 0.0183 -0.0197 -0.0243 -0.0170 -0.0186 -0.0024 -0.0329 0.0166 ( 73.81%) -0.8592* H 21 s(100.00%) -1.0000 0.0040 84. (0.00814) BD*( 1) N 25- H 26 ( 31.10%) 0.5577* N 25 s( 23.77%)p 3.20( 76.08%)d 0.01( 0.15%) 0.0000 -0.4875 0.0023 -0.0015 -0.4482 -0.0202 -0.0262 -0.0237 -0.7471 -0.0139 0.0079 -0.0234 0.0153 -0.0117 -0.0220 ( 68.90%) -0.8301* H 26 s(100.00%) -1.0000 0.0032 85. (0.00913) BD*( 1) N 25- H 27 ( 30.93%) 0.5561* N 25 s( 24.00%)p 3.16( 75.85%)d 0.01( 0.14%) 0.0000 -0.4899 0.0015 -0.0018 -0.5192 -0.0217 0.3222 -0.0146 0.6197 0.0208 0.0208 0.0170 -0.0268 -0.0021 0.0024 ( 69.07%) -0.8311* H 27 s(100.00%) -1.0000 0.0043 86. (0.00394) RY ( 1) C 1 s( 1.85%)p46.47( 86.15%)d 6.47( 12.00%) 0.0000 -0.0327 0.1196 -0.0562 -0.0033 0.6487 -0.0278 0.6603 0.0146 0.0601 -0.1963 0.1286 0.0129 0.2479 0.0576 87. (0.00200) RY ( 2) C 1 s( 0.16%)p99.99( 80.17%)d99.99( 19.67%) 0.0000 0.0069 -0.0161 0.0361 0.0077 0.1322 0.0173 -0.1740 0.0242 0.8677 0.0934 0.3787 -0.0615 -0.2004 0.0246 88. (0.00155) RY ( 3) C 1 s( 0.56%)p99.99( 81.52%)d31.85( 17.92%) 0.0000 0.0084 0.0526 0.0528 0.0228 0.6059 0.0044 -0.6610 -0.0128 -0.1021 -0.3481 -0.1995 0.0767 -0.0124 0.1104 89. (0.00094) RY ( 4) C 1 s( 0.11%)p99.99( 14.23%)d99.99( 85.66%) 0.0000 0.0121 0.0297 0.0066 0.0187 -0.3292 -0.0084 -0.1330 0.0047 0.1260 -0.4076 0.2749 0.4074 0.6612 0.1083 90. (0.00038) RY ( 5) C 1 s( 0.94%)p 1.58( 1.49%)d99.99( 97.56%) 0.0000 -0.0046 0.0832 -0.0499 0.0037 0.0400 0.0029 0.1056 -0.0139 -0.0445 -0.0337 0.0602 0.8261 -0.4640 -0.2704 91. (0.00019) RY ( 6) C 1 s( 87.49%)p 0.02( 2.17%)d 0.12( 10.34%) 0.0000 0.0095 0.9350 0.0229 0.0443 -0.1180 0.0074 -0.0337 0.0034 -0.0681 0.0299 0.1165 -0.0767 -0.1217 0.2611 92. (0.00004) RY ( 7) C 1 s( 4.54%)p 5.00( 22.71%)d16.03( 72.75%) 93. (0.00002) RY ( 8) C 1 s( 85.36%)p 0.02( 1.55%)d 0.15( 13.09%) 94. (0.00001) RY ( 9) C 1 s( 10.14%)p 0.46( 4.64%)d 8.40( 85.22%) 95. (0.00000) RY (10) C 1 s( 8.83%)p 0.65( 5.72%)d 9.68( 85.46%) 96. (0.00388) RY ( 1) C 2 s( 3.53%)p25.33( 89.54%)d 1.96( 6.92%) 0.0000 -0.0055 0.1878 0.0075 -0.0055 0.3380 0.0168 0.8598 -0.0030 0.2040 0.1571 0.0101 0.0984 0.1862 -0.0093 97. (0.00317) RY ( 2) C 2 s( 0.21%)p99.99( 98.48%)d 6.32( 1.32%) 0.0000 -0.0074 0.0343 -0.0292 -0.0088 0.9253 -0.0053 -0.3563 -0.0085 -0.0384 0.0778 -0.0141 -0.0183 -0.0810 -0.0007 98. (0.00199) RY ( 3) C 2 s( 0.77%)p99.99( 88.64%)d13.77( 10.59%) 0.0000 -0.0018 0.0854 -0.0198 -0.0039 -0.0507 -0.0022 -0.2130 0.0088 0.9156 -0.0436 -0.1247 0.2598 -0.1111 -0.0928 99. (0.00077) RY ( 4) C 2 s( 88.11%)p 0.04( 3.65%)d 0.09( 8.25%) 0.0000 0.0045 0.9382 -0.0280 0.0010 -0.0588 -0.0071 -0.1273 0.0032 -0.1295 -0.2617 -0.0271 0.0066 0.1091 -0.0361 100. (0.00046) RY ( 5) C 2 s( 0.36%)p 4.35( 1.57%)d99.99( 98.07%) 0.0000 0.0004 0.0590 -0.0109 -0.0012 0.0071 -0.0012 0.0009 -0.0113 0.1244 -0.0766 0.8731 0.0213 -0.1858 0.4214 101. (0.00017) RY ( 6) C 2 s( 6.77%)p 0.37( 2.52%)d13.40( 90.71%) 0.0000 -0.0008 0.2583 -0.0309 0.0234 -0.1333 -0.0053 -0.0560 -0.0025 0.0611 0.8167 -0.0156 -0.3757 -0.3140 0.0085 102. (0.00013) RY ( 7) C 2 s( 2.54%)p 3.18( 8.09%)d35.17( 89.37%) 0.0000 0.0012 0.0633 0.1463 0.0116 -0.0444 -0.0003 -0.0034 0.0154 -0.2803 0.2577 0.0266 0.8376 -0.3331 -0.1185 103. (0.00008) RY ( 8) C 2 s( 3.15%)p 2.28( 7.19%)d28.49( 89.67%) 104. (0.00004) RY ( 9) C 2 s( 93.55%)p 0.00( 0.43%)d 0.06( 6.02%) 105. (0.00000) RY (10) C 2 s( 1.07%)p 0.04( 0.04%)d92.14( 98.89%) 106. (0.00842) RY ( 1) C 3 s( 8.92%)p 9.50( 84.77%)d 0.71( 6.31%) 0.0000 0.0321 0.2937 0.0442 -0.0100 0.3018 -0.0179 0.8409 0.0035 0.2215 0.1496 -0.0741 0.0591 -0.1782 0.0041 107. (0.00448) RY ( 2) C 3 s( 6.21%)p13.25( 82.25%)d 1.86( 11.54%) 0.0000 -0.0253 0.2396 -0.0635 -0.0199 -0.8155 -0.0015 0.2066 -0.0019 -0.3381 0.2618 -0.1089 0.1151 -0.1476 0.0044 108. (0.00278) RY ( 3) C 3 s( 13.13%)p 2.39( 31.36%)d 4.23( 55.51%) 0.0000 0.0009 0.3599 0.0422 -0.0033 0.2538 -0.0011 -0.1060 -0.0290 -0.4869 0.1503 0.4946 -0.4139 -0.2842 0.1889 109. (0.00169) RY ( 4) C 3 s( 15.60%)p 1.06( 16.51%)d 4.35( 67.88%) 0.0000 0.0042 0.3916 0.0519 -0.0230 0.2561 -0.0128 -0.3135 0.0032 -0.0239 0.5270 -0.0494 0.5828 0.2427 0.0130 110. (0.00132) RY ( 5) C 3 s( 7.65%)p 7.31( 55.91%)d 4.77( 36.45%) 0.0000 -0.0003 0.2740 0.0372 -0.0150 -0.2068 0.0041 -0.2441 -0.0154 0.6754 0.3447 -0.0366 -0.4906 -0.0597 0.0054 111. (0.00093) RY ( 6) C 3 s( 3.40%)p 4.78( 16.26%)d23.64( 80.34%) 0.0000 -0.0034 0.1843 0.0045 -0.0085 -0.1561 0.0142 -0.1230 0.0097 0.3503 -0.3897 0.4274 0.4643 -0.4516 0.2221 112. (0.00033) RY ( 7) C 3 s( 58.02%)p 0.00( 0.23%)d 0.72( 41.75%) 0.0000 0.0037 0.6179 -0.4453 0.0027 0.0065 -0.0136 -0.0288 0.0006 -0.0357 -0.4973 -0.1686 -0.1074 0.3564 -0.0567 113. (0.00013) RY ( 8) C 3 s( 20.33%)p 0.43( 8.80%)d 3.49( 70.87%) 0.0000 -0.0039 0.2142 0.3967 -0.0107 0.1317 0.0202 -0.2290 -0.0022 -0.1329 -0.2021 -0.5822 -0.0134 -0.5116 -0.2588 114. (0.00009) RY ( 9) C 3 s( 66.62%)p 0.06( 3.88%)d 0.44( 29.51%) 115. (0.00001) RY (10) C 3 s( 0.27%)p 0.87( 0.24%)d99.99( 99.49%) 116. (0.00452) RY ( 1) N 4 s( 7.06%)p12.90( 91.05%)d 0.27( 1.89%) 0.0000 0.0089 0.2655 -0.0053 0.0308 0.7413 0.0100 0.5768 0.0089 0.1646 0.1090 0.0008 0.0273 0.0617 0.0500 117. (0.00188) RY ( 2) N 4 s( 0.91%)p99.99( 98.16%)d 1.01( 0.92%) 0.0000 -0.0098 0.0947 -0.0085 -0.0122 0.5880 0.0180 -0.7970 -0.0004 0.0154 0.0131 -0.0340 0.0125 -0.0881 0.0021 118. (0.00072) RY ( 3) N 4 s( 0.51%)p99.99( 95.79%)d 7.30( 3.70%) 0.0000 0.0028 0.0612 0.0364 -0.0040 0.1171 -0.0099 0.0847 0.0205 -0.9677 0.1478 -0.0443 -0.0840 -0.0676 -0.0401 119. (0.00049) RY ( 4) N 4 s( 0.87%)p 0.60( 0.53%)d99.99( 98.60%) 0.0000 0.0007 0.0878 0.0316 0.0011 -0.0192 0.0006 0.0053 -0.0048 -0.0695 -0.1929 -0.5378 0.7586 0.1843 -0.2241 120. (0.00012) RY ( 5) N 4 s( 11.39%)p 0.22( 2.52%)d 7.56( 86.09%) 0.0000 -0.0004 0.3202 0.1066 0.0363 -0.1144 -0.0296 0.0614 -0.0001 0.0784 0.0239 -0.1329 0.1070 -0.9109 0.0388 121. (0.00006) RY ( 6) N 4 s( 68.48%)p 0.07( 5.12%)d 0.39( 26.40%) 122. (0.00004) RY ( 7) N 4 s( 1.22%)p 1.65( 2.02%)d79.16( 96.76%) 123. (0.00002) RY ( 8) N 4 s( 11.05%)p 0.43( 4.71%)d 7.63( 84.24%) 124. (0.00001) RY ( 9) N 4 s( 89.66%)p 0.00( 0.42%)d 0.11( 9.92%) 125. (0.00000) RY (10) N 4 s( 8.89%)p 0.03( 0.26%)d10.21( 90.85%) 126. (0.00700) RY ( 1) C 5 s( 3.06%)p27.31( 83.59%)d 4.36( 13.35%) 0.0000 0.0171 0.1713 0.0310 -0.0560 0.8075 -0.0230 -0.3675 -0.0163 0.2117 0.1654 0.0640 0.0277 0.3129 0.0582 127. (0.00464) RY ( 2) C 5 s( 0.75%)p99.99( 94.47%)d 6.40( 4.79%) 0.0000 0.0213 -0.0253 0.0799 -0.0339 0.4417 0.0345 0.8546 -0.0083 0.1299 0.0037 -0.0597 0.0090 -0.2077 -0.0326 128. (0.00139) RY ( 3) C 5 s( 0.06%)p99.99( 12.06%)d99.99( 87.88%) 0.0000 -0.0001 0.0213 -0.0132 0.0035 0.0863 0.0006 0.0260 -0.0156 -0.3350 0.0304 0.8049 -0.0862 -0.2261 0.4140 129. (0.00057) RY ( 4) C 5 s( 4.39%)p12.71( 55.83%)d 9.05( 39.77%) 0.0000 0.0007 0.2096 -0.0003 -0.0045 0.0394 0.0036 0.1359 -0.0073 -0.7336 0.5090 -0.2306 -0.1208 0.2464 -0.1010 130. (0.00049) RY ( 5) C 5 s( 17.47%)p 1.89( 33.02%)d 2.84( 49.52%) 0.0000 0.0013 0.4138 -0.0583 -0.0137 -0.3313 0.0090 0.1693 0.0008 0.4376 0.5577 0.1728 0.3275 0.1460 0.1606 131. (0.00012) RY ( 6) C 5 s( 69.43%)p 0.02( 1.16%)d 0.42( 29.41%) 0.0000 0.0074 0.8107 -0.1923 -0.0118 0.0434 0.0276 -0.0725 -0.0026 -0.0593 -0.3223 -0.1850 -0.1130 -0.3745 0.0549 132. (0.00008) RY ( 7) C 5 s( 68.93%)p 0.04( 2.88%)d 0.41( 28.20%) 133. (0.00001) RY ( 8) C 5 s( 32.89%)p 0.21( 7.00%)d 1.83( 60.12%) 134. (0.00000) RY ( 9) C 5 s( 1.89%)p 5.18( 9.77%)d46.85( 88.35%) 135. (0.00000) RY (10) C 5 s( 1.19%)p 0.42( 0.50%)d82.27( 98.30%) 136. (0.00388) RY ( 1) C 6 s( 0.03%)p99.99( 92.53%)d99.99( 7.44%) 0.0000 -0.0119 0.0122 0.0015 0.0210 0.9184 -0.0237 -0.1724 0.0052 0.2258 0.2189 -0.0498 0.0625 -0.1417 0.0071 137. (0.00196) RY ( 2) C 6 s( 0.16%)p99.99( 98.89%)d 5.92( 0.95%) 0.0000 -0.0041 0.0054 0.0394 0.0223 -0.1787 0.0355 -0.9752 0.0070 -0.0651 -0.0196 -0.0204 0.0209 -0.0908 -0.0019 138. (0.00086) RY ( 3) C 6 s( 0.33%)p99.99( 80.67%)d57.66( 19.00%) 0.0000 -0.0003 0.0518 -0.0248 -0.0053 -0.2234 -0.0007 -0.0050 0.0153 0.8698 -0.1019 -0.0428 0.4210 -0.0094 -0.0221 139. (0.00040) RY ( 4) C 6 s( 2.05%)p 6.18( 12.68%)d41.57( 85.27%) 0.0000 0.0006 0.1391 -0.0340 -0.0027 0.0875 0.0007 0.0293 0.0033 -0.3439 -0.2043 0.4324 0.7419 -0.1339 0.2359 140. (0.00028) RY ( 5) C 6 s( 92.64%)p 0.01( 0.52%)d 0.07( 6.83%) 0.0000 0.0049 0.9396 -0.2087 -0.0084 -0.0666 0.0068 0.0153 -0.0040 -0.0211 0.2060 -0.0960 -0.0830 -0.0943 -0.0306 141. (0.00010) RY ( 6) C 6 s( 0.11%)p 7.77( 0.83%)d99.99( 99.06%) 0.0000 -0.0005 0.0311 0.0103 -0.0136 0.0487 -0.0272 0.0699 -0.0037 0.0113 -0.6212 -0.1735 -0.1880 -0.7309 -0.0705 142. (0.00004) RY ( 7) C 6 s( 90.56%)p 0.01( 0.59%)d 0.10( 8.85%) 143. (0.00002) RY ( 8) C 6 s( 12.66%)p 0.53( 6.68%)d 6.37( 80.66%) 144. (0.00000) RY ( 9) C 6 s( 0.20%)p14.01( 2.82%)d99.99( 96.98%) 145. (0.00000) RY (10) C 6 s( 1.33%)p 2.98( 3.96%)d71.13( 94.71%) 146. (0.00480) RY ( 1) C 7 s( 0.01%)p99.99( 92.91%)d99.99( 7.08%) 0.0000 0.0101 -0.0050 0.0044 -0.0256 -0.6738 -0.0179 -0.6807 -0.0033 -0.1038 0.2458 0.0260 0.0531 0.0808 -0.0185 147. (0.00246) RY ( 2) C 7 s( 0.44%)p99.99( 97.60%)d 4.44( 1.96%) 0.0000 -0.0127 0.0651 -0.0032 -0.0161 0.6384 0.0235 -0.7003 -0.0066 0.2778 -0.1014 -0.0121 0.0055 0.0955 0.0028 148. (0.00084) RY ( 3) C 7 s( 0.09%)p44.98( 3.88%)d99.99( 96.03%) 0.0000 0.0012 0.0293 -0.0015 0.0033 0.0108 -0.0007 -0.0057 -0.0140 -0.1962 -0.2373 -0.4629 0.7835 0.0884 -0.2607 149. (0.00034) RY ( 4) C 7 s( 41.99%)p 1.21( 50.73%)d 0.17( 7.28%) 0.0000 0.0036 0.6267 -0.1648 -0.0005 -0.2563 -0.0145 0.1269 0.0023 0.6522 -0.1062 -0.1564 -0.0151 0.1876 -0.0403 150. (0.00029) RY ( 5) C 7 s( 51.29%)p 0.77( 39.63%)d 0.18( 9.08%) 0.0000 0.0039 0.6943 -0.1756 -0.0047 0.1291 -0.0099 -0.0466 -0.0006 -0.6143 -0.0552 0.2461 -0.0129 0.0736 0.1471 151. (0.00010) RY ( 6) C 7 s( 5.78%)p 0.17( 0.98%)d16.13( 93.24%) 152. (0.00004) RY ( 7) C 7 s( 95.17%)p 0.00( 0.29%)d 0.05( 4.54%) 153. (0.00002) RY ( 8) C 7 s( 1.22%)p 5.74( 6.98%)d75.40( 91.80%) 154. (0.00001) RY ( 9) C 7 s( 3.72%)p 1.91( 7.12%)d23.95( 89.16%) 155. (0.00000) RY (10) C 7 s( 0.38%)p 0.14( 0.05%)d99.99( 99.57%) 156. (0.00226) RY ( 1) H 8 s(100.00%) -0.0042 1.0000 157. (0.00089) RY ( 1) H 9 s(100.00%) -0.0018 1.0000 158. (0.00113) RY ( 1) H 10 s(100.00%) -0.0035 1.0000 159. (0.00598) RY ( 1) N 11 s( 3.43%)p27.99( 95.92%)d 0.19( 0.65%) 0.0000 0.0136 0.1846 -0.0009 -0.0020 -0.1258 -0.0055 -0.5863 0.0086 0.7743 0.0137 -0.0305 -0.0493 -0.0288 0.0459 160. (0.00136) RY ( 2) N 11 s( 8.81%)p 8.69( 76.55%)d 1.66( 14.65%) 0.0000 0.0000 0.2959 -0.0219 0.0110 0.5756 -0.0017 0.5202 -0.0032 0.4042 0.3267 -0.0062 0.0307 -0.1959 0.0208 161. (0.00120) RY ( 3) N 11 s( 64.24%)p 0.39( 25.37%)d 0.16( 10.40%) 0.0000 0.0015 0.8015 0.0002 0.0101 0.0594 0.0029 -0.2874 -0.0003 -0.4092 -0.0487 0.0111 0.0999 -0.2737 0.1287 162. (0.00081) RY ( 4) N 11 s( 18.82%)p 3.21( 60.47%)d 1.10( 20.72%) 0.0000 0.0053 0.4310 0.0489 -0.0028 -0.6216 0.0028 0.4463 0.0001 0.1385 0.0423 0.1568 -0.2846 0.3002 -0.0984 163. (0.00042) RY ( 5) N 11 s( 3.16%)p 0.53( 1.67%)d30.14( 95.17%) 0.0000 -0.0072 0.1775 -0.0010 0.0051 0.1273 -0.0083 0.0195 0.0015 0.0038 -0.1802 -0.8063 0.0890 0.4088 -0.3069 164. (0.00030) RY ( 6) N 11 s( 0.89%)p 8.03( 7.15%)d99.99( 91.96%) 0.0000 -0.0067 0.0919 -0.0206 -0.0065 0.2321 0.0014 -0.1252 -0.0007 -0.0435 0.1760 0.3031 0.2931 0.7676 0.3487 165. (0.00015) RY ( 7) N 11 s( 0.88%)p23.97( 21.07%)d88.80( 78.05%) 0.0000 0.0063 -0.0552 0.0755 0.0128 -0.3843 -0.0208 0.2233 -0.0055 0.1117 0.0241 -0.2902 0.6391 -0.1942 0.4996 166. (0.00004) RY ( 8) N 11 s( 4.90%)p 2.08( 10.20%)d17.33( 84.90%) 167. (0.00003) RY ( 9) N 11 s( 85.42%)p 0.01( 1.17%)d 0.16( 13.41%) 168. (0.00002) RY (10) N 11 s( 9.55%)p 0.06( 0.58%)d 9.41( 89.86%) 169. (0.00386) RY ( 1) C 12 s( 1.50%)p60.03( 90.18%)d 5.54( 8.32%) 0.0000 -0.0020 0.1222 -0.0097 -0.0104 -0.1172 0.0159 0.5528 -0.0209 -0.7626 -0.0235 0.0345 0.1656 0.1294 0.1932 170. (0.00219) RY ( 2) C 12 s( 0.69%)p99.99( 90.36%)d13.07( 8.96%) 0.0000 0.0071 0.0823 -0.0057 -0.0053 -0.8810 -0.0118 -0.3463 -0.0133 -0.0842 0.1762 0.0882 0.0732 -0.1701 0.1282 171. (0.00197) RY ( 3) C 12 s( 15.87%)p 3.68( 58.35%)d 1.62( 25.78%) 0.0000 0.0030 0.3980 0.0164 0.0197 -0.2434 -0.0158 0.4559 -0.0193 0.5617 -0.0783 -0.3011 0.1287 0.2692 0.2683 172. (0.00071) RY ( 4) C 12 s( 3.78%)p 4.46( 16.88%)d20.98( 79.34%) 0.0000 0.0000 0.1852 -0.0594 -0.0010 -0.2035 -0.0145 0.3522 0.0114 0.0550 -0.4158 0.1124 -0.2726 -0.4941 -0.5380 173. (0.00059) RY ( 5) C 12 s( 73.95%)p 0.17( 12.25%)d 0.19( 13.81%) 0.0000 0.0043 0.8515 -0.1202 0.0012 0.2406 -0.0167 -0.2313 -0.0077 -0.1039 0.2981 0.1808 -0.0126 -0.0052 -0.1279 174. (0.00014) RY ( 6) C 12 s( 0.20%)p14.58( 2.91%)d99.99( 96.89%) 0.0000 0.0026 -0.0259 0.0363 0.0152 -0.1360 0.0051 -0.0336 -0.0159 0.0949 -0.2819 0.6651 0.0710 0.6248 -0.2272 175. (0.00013) RY ( 7) C 12 s( 7.44%)p 2.82( 20.94%)d 9.63( 71.62%) 0.0000 -0.0047 -0.1357 0.2365 0.0115 0.0484 -0.0220 0.3890 -0.0163 0.2343 0.5597 0.5408 -0.0763 -0.2792 0.1631 176. (0.00005) RY ( 8) C 12 s( 1.31%)p 0.99( 1.30%)d74.61( 97.40%) 177. (0.00002) RY ( 9) C 12 s( 5.69%)p 0.98( 5.55%)d15.61( 88.77%) 178. (0.00001) RY (10) C 12 s( 89.53%)p 0.02( 1.71%)d 0.10( 8.76%) 179. (0.00509) RY ( 1) C 13 s( 7.86%)p10.83( 85.11%)d 0.89( 7.03%) 0.0000 0.0173 0.2765 0.0432 -0.0072 -0.3197 0.0116 0.2972 0.0434 -0.8114 0.0193 0.0414 0.0492 0.0552 0.2506 180. (0.00254) RY ( 2) C 13 s( 0.08%)p99.99( 79.28%)d99.99( 20.64%) 0.0000 0.0231 0.0162 -0.0014 0.0236 0.3176 -0.0241 -0.7515 0.0135 -0.3547 -0.2904 -0.0664 0.3200 0.0961 0.0776 181. (0.00202) RY ( 3) C 13 s( 24.57%)p 0.56( 13.67%)d 2.51( 61.76%) 0.0000 -0.0002 0.4952 0.0230 0.0211 -0.2419 -0.0237 -0.2744 0.0098 0.0423 -0.2534 0.4541 -0.3347 -0.3788 -0.3028 182. (0.00098) RY ( 4) C 13 s( 2.91%)p11.15( 32.44%)d22.21( 64.65%) 0.0000 0.0152 0.1695 -0.0126 -0.0112 0.4445 -0.0288 0.2120 0.0186 -0.2839 0.1275 -0.2538 -0.0192 -0.0182 -0.7517 183. (0.00064) RY ( 5) C 13 s( 1.40%)p21.81( 30.43%)d48.86( 68.17%) 0.0000 0.0047 0.1039 -0.0560 0.0158 0.5049 -0.0023 0.2191 -0.0214 -0.0260 -0.4104 -0.2251 -0.4599 -0.2750 0.4188 184. (0.00052) RY ( 6) C 13 s( 10.81%)p 2.69( 29.12%)d 5.56( 60.07%) 0.0000 0.0042 0.3204 -0.0733 -0.0120 0.4062 -0.0141 0.3129 0.0263 0.1653 -0.1009 0.5804 0.4243 0.2476 0.1110 185. (0.00020) RY ( 7) C 13 s( 54.37%)p 0.18( 9.89%)d 0.66( 35.73%) 0.0000 -0.0063 0.6419 -0.3629 -0.0057 -0.1549 -0.0040 -0.1051 0.0054 0.2526 0.0658 -0.4589 -0.0147 0.3657 0.0920 186. (0.00015) RY ( 8) C 13 s( 2.14%)p 3.65( 7.82%)d42.09( 90.05%) 0.0000 -0.0095 0.1255 0.0745 0.0100 -0.1644 0.0025 0.1703 0.0226 0.1467 -0.2342 -0.3178 0.6224 -0.5976 -0.0113 187. (0.00010) RY ( 9) C 13 s( 18.69%)p 0.42( 7.83%)d 3.93( 73.48%) 188. (0.00001) RY (10) C 13 s( 77.16%)p 0.06( 4.82%)d 0.23( 18.01%) 189. (0.00363) RY ( 1) C 14 s( 4.17%)p22.02( 91.78%)d 0.97( 4.05%) 0.0000 -0.0137 0.2036 0.0058 -0.0217 -0.5825 -0.0242 -0.6255 0.0090 0.4313 -0.1092 0.0203 -0.0781 -0.1114 0.0984 190. (0.00131) RY ( 2) C 14 s( 0.33%)p99.99( 82.66%)d52.29( 17.02%) 0.0000 -0.0203 0.0435 0.0309 -0.0042 -0.5873 -0.0019 0.1145 -0.0030 -0.6845 -0.1947 -0.2604 0.1555 -0.1807 -0.0874 191. (0.00059) RY ( 3) C 14 s( 7.65%)p 9.96( 76.13%)d 2.12( 16.22%) 0.0000 -0.0061 0.2757 -0.0204 -0.0013 0.3499 0.0186 -0.6558 0.0042 -0.4566 0.2958 0.0748 0.2396 0.0623 -0.0885 192. (0.00042) RY ( 4) C 14 s( 69.20%)p 0.21( 14.50%)d 0.24( 16.30%) 0.0000 0.0028 0.8300 -0.0561 0.0131 -0.1019 -0.0007 0.3548 -0.0024 0.0926 0.1330 0.2161 -0.0252 0.0664 -0.3059 193. (0.00021) RY ( 5) C 14 s( 7.83%)p 0.63( 4.92%)d11.14( 87.25%) 0.0000 0.0093 0.2337 -0.1536 -0.0062 0.1274 0.0020 0.0151 -0.0118 0.1804 -0.3220 -0.5825 0.4575 0.4268 0.1952 194. (0.00018) RY ( 6) C 14 s( 8.41%)p 1.01( 8.46%)d 9.88( 83.12%) 0.0000 -0.0027 0.2879 -0.0350 -0.0016 0.1121 -0.0072 -0.0135 0.0257 -0.2668 -0.1452 -0.0716 -0.6425 0.1096 0.6166 195. (0.00010) RY ( 7) C 14 s( 6.78%)p 1.91( 12.91%)d11.85( 80.31%) 0.0000 -0.0128 -0.1498 0.2125 0.0160 -0.3528 0.0023 0.0572 -0.0032 -0.0327 0.5944 -0.0574 -0.0527 0.6593 0.0947 196. (0.00006) RY ( 8) C 14 s( 1.21%)p 3.62( 4.38%)d77.89( 94.41%) 197. (0.00002) RY ( 9) C 14 s( 5.31%)p 0.64( 3.38%)d17.19( 91.31%) 198. (0.00001) RY (10) C 14 s( 89.21%)p 0.01( 1.07%)d 0.11( 9.73%) 199. (0.00414) RY ( 1) C 15 s( 2.57%)p34.04( 87.66%)d 3.79( 9.76%) 0.0000 -0.0141 0.1598 -0.0049 0.0054 0.4969 -0.0029 -0.1946 -0.0332 -0.7686 0.1108 0.0591 -0.2707 0.0432 -0.0820 200. (0.00381) RY ( 2) C 15 s( 16.54%)p 4.86( 80.36%)d 0.19( 3.10%) 0.0000 0.0007 0.4062 -0.0187 0.0164 -0.7394 0.0125 0.2793 -0.0078 -0.4223 0.0526 -0.0373 -0.1052 -0.1125 -0.0562 201. (0.00136) RY ( 3) C 15 s( 3.49%)p23.39( 81.67%)d 4.25( 14.84%) 0.0000 -0.0004 0.1840 0.0328 0.0183 -0.3109 0.0099 -0.8474 0.0113 0.0370 0.1024 0.1391 0.1536 0.3071 0.0265 202. (0.00079) RY ( 4) C 15 s( 2.50%)p 3.06( 7.64%)d36.00( 89.86%) 0.0000 -0.0001 0.1358 -0.0808 -0.0017 0.0788 -0.0063 0.1952 0.0117 -0.1787 -0.3359 0.6105 0.4862 0.1247 0.4014 203. (0.00041) RY ( 5) C 15 s( 60.19%)p 0.27( 15.99%)d 0.40( 23.83%) 0.0000 0.0041 0.7701 -0.0935 -0.0137 0.2980 0.0225 -0.0066 0.0062 0.2652 0.1999 -0.2473 0.1827 -0.2622 0.1871 204. (0.00019) RY ( 6) C 15 s( 3.20%)p 3.28( 10.49%)d26.96( 86.31%) 0.0000 -0.0041 -0.0167 0.1781 0.0306 -0.0456 0.0240 -0.3126 0.0070 -0.0596 -0.6780 -0.1518 -0.1671 -0.5536 0.2141 205. (0.00015) RY ( 7) C 15 s( 8.13%)p 0.16( 1.28%)d11.14( 90.59%) 0.0000 0.0036 0.2160 -0.1862 0.0216 0.0684 -0.0025 0.0858 0.0113 -0.0112 -0.5740 -0.4121 0.0789 0.5603 -0.2940 206. (0.00007) RY ( 8) C 15 s( 8.57%)p 1.44( 12.35%)d 9.23( 79.08%) 207. (0.00003) RY ( 9) C 15 s( 15.64%)p 0.09( 1.40%)d 5.30( 82.96%) 208. (0.00000) RY (10) C 15 s( 79.14%)p 0.02( 1.56%)d 0.24( 19.30%) 209. (0.00308) RY ( 1) H 16 s(100.00%) -0.0072 1.0000 210. (0.00121) RY ( 1) H 17 s(100.00%) -0.0029 1.0000 211. (0.00113) RY ( 1) H 18 s(100.00%) -0.0013 1.0000 212. (0.00184) RY ( 1) H 19 s(100.00%) -0.0028 1.0000 213. (0.00219) RY ( 1) O 20 s( 8.11%)p10.97( 88.92%)d 0.37( 2.97%) 0.0000 -0.0018 0.2847 -0.0051 -0.0066 -0.5971 0.0093 0.6528 0.0026 0.3261 -0.0894 0.0867 -0.0605 -0.0943 -0.0410 214. (0.00132) RY ( 2) O 20 s( 11.85%)p 6.39( 75.65%)d 1.06( 12.50%) 0.0000 0.0024 0.3442 -0.0025 -0.0040 -0.5605 -0.0008 -0.4484 -0.0017 -0.4912 -0.1785 0.1896 0.0895 -0.0238 0.2205 215. (0.00023) RY ( 3) O 20 s( 60.55%)p 0.61( 37.02%)d 0.04( 2.43%) 0.0000 -0.0042 0.7725 0.0933 -0.0056 0.2509 0.0057 -0.3091 -0.0055 0.4600 0.0628 -0.1108 -0.0613 0.0653 0.0069 216. (0.00003) RY ( 4) O 20 s( 18.50%)p 2.06( 38.05%)d 2.35( 43.45%) 217. (0.00001) RY ( 5) O 20 s( 24.56%)p 0.81( 19.82%)d 2.26( 55.62%) 218. (0.00001) RY ( 6) O 20 s( 9.38%)p 0.27( 2.52%)d 9.39( 88.10%) 219. (0.00000) RY ( 7) O 20 s( 2.10%)p 7.44( 15.66%)d39.10( 82.24%) 220. (0.00000) RY ( 8) O 20 s( 1.19%)p 5.73( 6.84%)d76.99( 91.96%) 221. (0.00000) RY ( 9) O 20 s( 22.28%)p 0.54( 12.14%)d 2.94( 65.59%) 222. (0.00000) RY (10) O 20 s( 41.50%)p 0.09( 3.87%)d 1.32( 54.63%) 223. (0.00172) RY ( 1) H 21 s(100.00%) 0.0040 1.0000 224. (0.00180) RY ( 1) H 22 s(100.00%) -0.0053 1.0000 225. (0.00221) RY ( 1) H 23 s(100.00%) -0.0048 1.0000 226. (0.00170) RY ( 1) H 24 s(100.00%) -0.0037 1.0000 227. (0.00215) RY ( 1) N 25 s( 3.79%)p23.91( 90.60%)d 1.48( 5.61%) 0.0000 0.0013 0.1944 0.0098 0.0144 0.3702 -0.0335 -0.8581 0.0112 0.1767 0.1198 -0.0312 -0.0481 -0.1945 -0.0244 228. (0.00099) RY ( 2) N 25 s( 0.08%)p99.99( 76.62%)d99.99( 23.30%) 0.0000 -0.0006 0.0279 -0.0004 0.0014 -0.0172 -0.0042 0.1768 -0.0100 0.8571 -0.0939 -0.4655 -0.0809 0.0302 0.0060 229. (0.00016) RY ( 3) N 25 s( 82.09%)p 0.08( 6.61%)d 0.14( 11.30%) 0.0000 0.0012 0.9049 0.0460 0.0103 -0.0495 0.0106 0.2489 -0.0059 -0.0379 0.3067 0.0199 -0.0523 -0.1170 -0.0454 230. (0.00007) RY ( 4) N 25 s( 5.78%)p14.33( 82.79%)d 1.98( 11.44%) 231. (0.00001) RY ( 5) N 25 s( 0.60%)p30.07( 17.91%)d99.99( 81.50%) 232. (0.00001) RY ( 6) N 25 s( 2.24%)p 0.41( 0.92%)d43.14( 96.83%) 233. (0.00000) RY ( 7) N 25 s( 82.90%)p 0.03( 2.11%)d 0.18( 14.99%) 234. (0.00000) RY ( 8) N 25 s( 9.88%)p 1.44( 14.24%)d 7.68( 75.88%) 235. (0.00000) RY ( 9) N 25 s( 3.18%)p 0.34( 1.09%)d30.09( 95.72%) 236. (0.00000) RY (10) N 25 s( 9.55%)p 0.79( 7.51%)d 8.69( 82.95%) 237. (0.00142) RY ( 1) H 26 s(100.00%) 0.0032 1.0000 238. (0.00185) RY ( 1) H 27 s(100.00%) 0.0043 1.0000 239. (0.00187) RY ( 1) H 28 s(100.00%) -0.0042 1.0000 240. (0.00145) RY ( 1) H 29 s(100.00%) -0.0032 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 15. LP ( 1) N 4 -- -- 103.4 215.9 -- -- -- -- 16. LP ( 1) N 11 -- -- 150.1 71.3 -- -- -- -- 17. LP ( 1) O 20 -- -- 43.0 341.2 -- -- -- -- 18. LP ( 2) O 20 -- -- 63.9 108.8 -- -- -- -- 19. LP ( 1) N 25 -- -- 104.4 102.0 -- -- -- -- 20. BD ( 1) C 1- C 2 81.2 273.9 80.0 275.6 2.0 97.2 94.6 1.7 21. BD ( 1) C 1- N 25 95.0 31.3 94.8 29.0 2.3 -- -- -- 22. BD ( 1) C 1- H 28 146.9 164.9 148.1 163.5 1.4 -- -- -- 23. BD ( 1) C 1- H 29 43.2 140.1 42.3 139.5 1.0 -- -- -- 24. BD ( 1) C 2- C 3 99.5 218.9 98.4 216.6 2.6 79.5 41.0 2.2 25. BD ( 1) C 2- C 7 75.7 334.0 75.1 335.0 1.2 -- -- -- 26. BD ( 2) C 2- C 7 75.7 334.0 164.6 337.1 88.9 166.7 347.3 88.7 27. BD ( 1) C 3- N 4 90.4 276.2 -- -- -- 89.2 97.8 1.6 28. BD ( 2) C 3- N 4 90.4 276.2 165.9 359.3 87.9 165.0 15.1 88.1 29. BD ( 1) C 3- N 11 102.7 159.9 -- -- -- 77.5 341.1 1.2 30. BD ( 1) N 4- C 5 76.9 336.3 78.5 333.6 3.0 104.2 155.7 1.2 31. BD ( 1) C 5- C 6 75.8 34.6 74.8 33.7 1.3 103.0 216.6 2.3 32. BD ( 2) C 5- C 6 75.8 34.6 162.2 8.8 88.1 165.4 3.1 88.4 34. BD ( 1) C 6- C 7 92.3 95.7 90.3 93.9 2.7 85.6 277.2 2.6 37. BD ( 1) N 11- C 12 59.9 119.5 57.9 116.3 3.4 119.8 301.9 2.1 38. BD ( 1) N 11- C 15 105.8 223.8 106.8 225.8 2.2 74.6 41.9 1.9 39. BD ( 1) C 12- C 13 89.2 192.3 88.0 190.3 2.3 88.3 14.5 3.3 40. BD ( 1) C 12- H 23 20.3 10.7 21.3 8.5 1.2 -- -- -- 41. BD ( 1) C 12- H 24 117.0 80.1 118.5 78.8 2.0 -- -- -- 42. BD ( 1) C 13- C 14 142.4 259.7 141.3 252.6 4.5 38.0 86.7 4.3 43. BD ( 1) C 13- O 20 30.8 249.2 32.2 247.8 1.6 149.8 73.8 2.4 44. BD ( 1) C 13- H 22 93.5 123.8 91.7 124.7 2.0 -- -- -- 45. BD ( 1) C 14- C 15 88.0 326.4 90.6 323.3 4.0 94.8 149.4 4.1 48. BD ( 1) C 15- H 16 47.5 263.6 46.3 264.1 1.3 -- -- -- 50. BD ( 1) O 20- H 21 91.7 199.2 88.7 200.3 3.2 -- -- -- 51. BD ( 1) N 25- H 26 30.7 358.5 31.3 2.0 1.9 -- -- -- 52. BD ( 1) N 25- H 27 133.5 324.6 134.7 327.5 2.4 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 15. LP ( 1) N 4 57. BD*( 1) C 2- C 3 10.17 0.82 0.082 15. LP ( 1) N 4 62. BD*( 1) C 3- N 11 5.39 0.76 0.057 15. LP ( 1) N 4 64. BD*( 1) C 5- C 6 9.02 0.87 0.079 15. LP ( 1) N 4 66. BD*( 1) C 5- H 10 3.55 0.76 0.046 15. LP ( 1) N 4 71. BD*( 1) N 11- C 15 0.81 0.63 0.020 15. LP ( 1) N 4 78. BD*( 1) C 14- C 15 1.30 0.66 0.026 15. LP ( 1) N 4 106. RY ( 1) C 3 3.11 1.23 0.055 15. LP ( 1) N 4 107. RY ( 2) C 3 0.70 1.53 0.029 15. LP ( 1) N 4 126. RY ( 1) C 5 3.05 1.25 0.055 16. LP ( 1) N 11 57. BD*( 1) C 2- C 3 0.71 0.78 0.021 16. LP ( 1) N 11 60. BD*( 1) C 3- N 4 2.26 0.78 0.038 16. LP ( 1) N 11 61. BD*( 2) C 3- N 4 39.24 0.26 0.090 16. LP ( 1) N 11 73. BD*( 1) C 12- H 23 4.31 0.69 0.049 16. LP ( 1) N 11 74. BD*( 1) C 12- H 24 5.50 0.69 0.055 16. LP ( 1) N 11 81. BD*( 1) C 15- H 16 6.76 0.71 0.062 16. LP ( 1) N 11 82. BD*( 1) C 15- H 17 3.01 0.71 0.041 16. LP ( 1) N 11 108. RY ( 3) C 3 2.19 1.75 0.055 16. LP ( 1) N 11 169. RY ( 1) C 12 0.65 1.32 0.026 16. LP ( 1) N 11 171. RY ( 3) C 12 0.65 1.29 0.026 16. LP ( 1) N 11 172. RY ( 4) C 12 0.67 2.04 0.033 16. LP ( 1) N 11 202. RY ( 4) C 15 0.93 2.12 0.040 17. LP ( 1) O 20 72. BD*( 1) C 12- C 13 1.30 0.89 0.030 17. LP ( 1) O 20 75. BD*( 1) C 13- C 14 1.15 0.88 0.028 17. LP ( 1) O 20 77. BD*( 1) C 13- H 22 1.07 0.97 0.029 17. LP ( 1) O 20 179. RY ( 1) C 13 1.92 1.47 0.047 18. LP ( 2) O 20 75. BD*( 1) C 13- C 14 6.24 0.66 0.057 18. LP ( 2) O 20 77. BD*( 1) C 13- H 22 6.00 0.75 0.060 18. LP ( 2) O 20 80. BD*( 1) C 14- H 19 0.66 0.74 0.020 18. LP ( 2) O 20 181. RY ( 3) C 13 0.79 1.99 0.035 19. LP ( 1) N 25 53. BD*( 1) C 1- C 2 9.33 0.69 0.071 19. LP ( 1) N 25 55. BD*( 1) C 1- H 28 1.57 0.72 0.030 19. LP ( 1) N 25 56. BD*( 1) C 1- H 29 0.82 0.72 0.022 19. LP ( 1) N 25 86. RY ( 1) C 1 0.76 1.24 0.027 19. LP ( 1) N 25 89. RY ( 4) C 1 0.52 2.25 0.031 20. BD ( 1) C 1- C 2 57. BD*( 1) C 2- C 3 1.06 1.08 0.030 20. BD ( 1) C 1- C 2 58. BD*( 1) C 2- C 7 1.48 1.13 0.036 20. BD ( 1) C 1- C 2 60. BD*( 1) C 3- N 4 2.55 1.07 0.047 20. BD ( 1) C 1- C 2 67. BD*( 1) C 6- C 7 2.14 1.11 0.044 20. BD ( 1) C 1- C 2 107. RY ( 2) C 3 0.89 1.78 0.036 20. BD ( 1) C 1- C 2 146. RY ( 1) C 7 1.07 1.80 0.039 20. BD ( 1) C 1- C 2 227. RY ( 1) N 25 0.77 1.40 0.029 21. BD ( 1) C 1- N 25 57. BD*( 1) C 2- C 3 1.57 1.17 0.038 21. BD ( 1) C 1- N 25 97. RY ( 2) C 2 0.61 1.66 0.028 22. BD ( 1) C 1- H 28 58. BD*( 1) C 2- C 7 2.22 1.06 0.043 22. BD ( 1) C 1- H 28 59. BD*( 2) C 2- C 7 3.07 0.51 0.035 22. BD ( 1) C 1- H 28 84. BD*( 1) N 25- H 26 2.91 0.93 0.047 22. BD ( 1) C 1- H 28 98. RY ( 3) C 2 0.62 1.38 0.026 22. BD ( 1) C 1- H 28 228. RY ( 2) N 25 0.52 1.74 0.027 23. BD ( 1) C 1- H 29 58. BD*( 1) C 2- C 7 0.85 1.07 0.027 23. BD ( 1) C 1- H 29 59. BD*( 2) C 2- C 7 3.72 0.51 0.039 23. BD ( 1) C 1- H 29 85. BD*( 1) N 25- H 27 3.04 0.94 0.048 23. BD ( 1) C 1- H 29 98. RY ( 3) C 2 0.78 1.39 0.029 23. BD ( 1) C 1- H 29 228. RY ( 2) N 25 0.53 1.75 0.027 24. BD ( 1) C 2- C 3 53. BD*( 1) C 1- C 2 1.13 1.00 0.030 24. BD ( 1) C 2- C 3 54. BD*( 1) C 1- N 25 1.23 0.95 0.031 24. BD ( 1) C 2- C 3 58. BD*( 1) C 2- C 7 1.84 1.18 0.042 24. BD ( 1) C 2- C 3 60. BD*( 1) C 3- N 4 1.00 1.13 0.030 24. BD ( 1) C 2- C 3 62. BD*( 1) C 3- N 11 1.06 1.07 0.030 24. BD ( 1) C 2- C 3 69. BD*( 1) C 7- H 8 2.13 1.05 0.042 24. BD ( 1) C 2- C 3 71. BD*( 1) N 11- C 15 2.30 0.94 0.041 24. BD ( 1) C 2- C 3 117. RY ( 2) N 4 0.72 1.97 0.034 24. BD ( 1) C 2- C 3 146. RY ( 1) C 7 0.90 1.85 0.036 24. BD ( 1) C 2- C 3 159. RY ( 1) N 11 0.52 1.56 0.025 24. BD ( 1) C 2- C 3 160. RY ( 2) N 11 0.50 2.16 0.029 25. BD ( 1) C 2- C 7 53. BD*( 1) C 1- C 2 1.28 1.00 0.032 25. BD ( 1) C 2- C 7 57. BD*( 1) C 2- C 3 2.29 1.13 0.045 25. BD ( 1) C 2- C 7 62. BD*( 1) C 3- N 11 3.37 1.06 0.053 25. BD ( 1) C 2- C 7 67. BD*( 1) C 6- C 7 2.00 1.17 0.043 25. BD ( 1) C 2- C 7 68. BD*( 1) C 6- H 9 1.78 1.07 0.039 25. BD ( 1) C 2- C 7 69. BD*( 1) C 7- H 8 1.09 1.05 0.030 25. BD ( 1) C 2- C 7 86. RY ( 1) C 1 0.54 1.55 0.026 25. BD ( 1) C 2- C 7 106. RY ( 1) C 3 0.56 1.54 0.026 25. BD ( 1) C 2- C 7 107. RY ( 2) C 3 0.66 1.83 0.031 25. BD ( 1) C 2- C 7 136. RY ( 1) C 6 1.25 1.84 0.043 26. BD ( 2) C 2- C 7 55. BD*( 1) C 1- H 28 1.81 0.70 0.032 26. BD ( 2) C 2- C 7 56. BD*( 1) C 1- H 29 3.27 0.69 0.043 26. BD ( 2) C 2- C 7 61. BD*( 2) C 3- N 4 27.09 0.27 0.076 26. BD ( 2) C 2- C 7 65. BD*( 2) C 5- C 6 15.79 0.29 0.060 26. BD ( 2) C 2- C 7 111. RY ( 6) C 3 0.87 2.09 0.038 26. BD ( 2) C 2- C 7 138. RY ( 3) C 6 1.92 1.10 0.041 27. BD ( 1) C 3- N 4 53. BD*( 1) C 1- C 2 1.74 1.10 0.039 27. BD ( 1) C 3- N 4 57. BD*( 1) C 2- C 3 1.70 1.24 0.041 27. BD ( 1) C 3- N 4 63. BD*( 1) N 4- C 5 0.78 1.26 0.028 27. BD ( 1) C 3- N 4 66. BD*( 1) C 5- H 10 1.79 1.17 0.041 27. BD ( 1) C 3- N 4 70. BD*( 1) N 11- C 12 1.69 1.03 0.037 27. BD ( 1) C 3- N 4 97. RY ( 2) C 2 0.65 1.72 0.030 27. BD ( 1) C 3- N 4 127. RY ( 2) C 5 2.92 1.72 0.063 28. BD ( 2) C 3- N 4 59. BD*( 2) C 2- C 7 11.21 0.32 0.054 28. BD ( 2) C 3- N 4 65. BD*( 2) C 5- C 6 28.33 0.32 0.086 28. BD ( 2) C 3- N 4 70. BD*( 1) N 11- C 12 1.56 0.62 0.028 28. BD ( 2) C 3- N 4 128. RY ( 3) C 5 1.86 2.14 0.056 28. BD ( 2) C 3- N 4 159. RY ( 1) N 11 0.50 1.25 0.022 29. BD ( 1) C 3- N 11 57. BD*( 1) C 2- C 3 0.92 1.22 0.030 29. BD ( 1) C 3- N 11 58. BD*( 1) C 2- C 7 1.09 1.28 0.033 29. BD ( 1) C 3- N 11 60. BD*( 1) C 3- N 4 0.59 1.22 0.024 29. BD ( 1) C 3- N 11 63. BD*( 1) N 4- C 5 1.87 1.24 0.043 29. BD ( 1) C 3- N 11 70. BD*( 1) N 11- C 12 0.59 1.02 0.022 29. BD ( 1) C 3- N 11 71. BD*( 1) N 11- C 15 0.61 1.03 0.022 29. BD ( 1) C 3- N 11 72. BD*( 1) C 12- C 13 0.55 1.05 0.021 29. BD ( 1) C 3- N 11 78. BD*( 1) C 14- C 15 0.60 1.07 0.023 29. BD ( 1) C 3- N 11 97. RY ( 2) C 2 0.66 1.71 0.030 29. BD ( 1) C 3- N 11 169. RY ( 1) C 12 0.73 1.76 0.032 29. BD ( 1) C 3- N 11 200. RY ( 2) C 15 0.67 1.66 0.030 30. BD ( 1) N 4- C 5 60. BD*( 1) C 3- N 4 0.85 1.23 0.029 30. BD ( 1) N 4- C 5 62. BD*( 1) C 3- N 11 3.38 1.17 0.056 30. BD ( 1) N 4- C 5 64. BD*( 1) C 5- C 6 0.97 1.28 0.032 30. BD ( 1) N 4- C 5 68. BD*( 1) C 6- H 9 1.41 1.17 0.036 30. BD ( 1) N 4- C 5 107. RY ( 2) C 3 2.20 1.94 0.058 30. BD ( 1) N 4- C 5 137. RY ( 2) C 6 0.90 1.42 0.032 30. BD ( 1) N 4- C 5 200. RY ( 2) C 15 0.54 1.67 0.027 31. BD ( 1) C 5- C 6 63. BD*( 1) N 4- C 5 0.69 1.15 0.025 31. BD ( 1) C 5- C 6 66. BD*( 1) C 5- H 10 1.00 1.07 0.029 31. BD ( 1) C 5- C 6 67. BD*( 1) C 6- C 7 1.49 1.17 0.037 31. BD ( 1) C 5- C 6 68. BD*( 1) C 6- H 9 1.20 1.07 0.032 31. BD ( 1) C 5- C 6 69. BD*( 1) C 7- H 8 2.30 1.06 0.044 31. BD ( 1) C 5- C 6 116. RY ( 1) N 4 0.70 1.55 0.029 31. BD ( 1) C 5- C 6 117. RY ( 2) N 4 1.03 1.97 0.040 31. BD ( 1) C 5- C 6 146. RY ( 1) C 7 0.73 1.86 0.033 31. BD ( 1) C 5- C 6 147. RY ( 2) C 7 1.15 1.38 0.035 32. BD ( 2) C 5- C 6 59. BD*( 2) C 2- C 7 23.41 0.29 0.073 32. BD ( 2) C 5- C 6 61. BD*( 2) C 3- N 4 15.37 0.26 0.057 32. BD ( 2) C 5- C 6 65. BD*( 2) C 5- C 6 0.62 0.29 0.012 32. BD ( 2) C 5- C 6 118. RY ( 3) N 4 1.00 1.16 0.030 32. BD ( 2) C 5- C 6 138. RY ( 3) C 6 0.56 1.10 0.022 32. BD ( 2) C 5- C 6 148. RY ( 3) C 7 0.81 2.15 0.037 32. BD ( 2) C 5- C 6 149. RY ( 4) C 7 0.52 1.13 0.022 33. BD ( 1) C 5- H 10 60. BD*( 1) C 3- N 4 4.13 1.03 0.058 33. BD ( 1) C 5- H 10 67. BD*( 1) C 6- C 7 3.12 1.07 0.051 33. BD ( 1) C 5- H 10 116. RY ( 1) N 4 1.14 1.45 0.036 33. BD ( 1) C 5- H 10 136. RY ( 1) C 6 0.70 1.74 0.031 34. BD ( 1) C 6- C 7 53. BD*( 1) C 1- C 2 2.77 0.99 0.047 34. BD ( 1) C 6- C 7 58. BD*( 1) C 2- C 7 2.04 1.18 0.044 34. BD ( 1) C 6- C 7 64. BD*( 1) C 5- C 6 1.50 1.17 0.037 34. BD ( 1) C 6- C 7 66. BD*( 1) C 5- H 10 2.17 1.06 0.043 34. BD ( 1) C 6- C 7 68. BD*( 1) C 6- H 9 1.11 1.06 0.031 34. BD ( 1) C 6- C 7 69. BD*( 1) C 7- H 8 1.09 1.05 0.030 34. BD ( 1) C 6- C 7 96. RY ( 1) C 2 2.23 1.89 0.058 34. BD ( 1) C 6- C 7 126. RY ( 1) C 5 1.28 1.55 0.040 35. BD ( 1) C 6- H 9 58. BD*( 1) C 2- C 7 2.99 1.08 0.051 35. BD ( 1) C 6- H 9 63. BD*( 1) N 4- C 5 3.73 1.05 0.056 35. BD ( 1) C 6- H 9 64. BD*( 1) C 5- C 6 0.55 1.08 0.022 35. BD ( 1) C 6- H 9 67. BD*( 1) C 6- C 7 0.55 1.07 0.022 35. BD ( 1) C 6- H 9 127. RY ( 2) C 5 0.67 1.51 0.028 35. BD ( 1) C 6- H 9 146. RY ( 1) C 7 0.80 1.75 0.033 36. BD ( 1) C 7- H 8 57. BD*( 1) C 2- C 3 3.65 1.03 0.055 36. BD ( 1) C 7- H 8 58. BD*( 1) C 2- C 7 0.72 1.08 0.025 36. BD ( 1) C 7- H 8 64. BD*( 1) C 5- C 6 2.68 1.08 0.048 36. BD ( 1) C 7- H 8 96. RY ( 1) C 2 1.14 1.80 0.040 36. BD ( 1) C 7- H 8 136. RY ( 1) C 6 1.01 1.74 0.037 37. BD ( 1) N 11- C 12 60. BD*( 1) C 3- N 4 1.64 1.16 0.039 37. BD ( 1) N 11- C 12 61. BD*( 2) C 3- N 4 1.81 0.63 0.030 37. BD ( 1) N 11- C 12 62. BD*( 1) C 3- N 11 0.70 1.09 0.025 37. BD ( 1) N 11- C 12 77. BD*( 1) C 13- H 22 0.87 1.06 0.027 37. BD ( 1) N 11- C 12 82. BD*( 1) C 15- H 17 0.87 1.09 0.027 37. BD ( 1) N 11- C 12 106. RY ( 1) C 3 0.61 1.57 0.028 37. BD ( 1) N 11- C 12 199. RY ( 1) C 15 0.76 1.67 0.032 38. BD ( 1) N 11- C 15 57. BD*( 1) C 2- C 3 2.84 1.15 0.051 38. BD ( 1) N 11- C 15 62. BD*( 1) C 3- N 11 0.77 1.08 0.026 38. BD ( 1) N 11- C 15 72. BD*( 1) C 12- C 13 0.57 0.98 0.021 38. BD ( 1) N 11- C 15 74. BD*( 1) C 12- H 24 0.55 1.05 0.022 38. BD ( 1) N 11- C 15 79. BD*( 1) C 14- H 18 1.40 1.05 0.034 38. BD ( 1) N 11- C 15 106. RY ( 1) C 3 1.30 1.56 0.040 38. BD ( 1) N 11- C 15 170. RY ( 2) C 12 0.67 1.51 0.028 38. BD ( 1) N 11- C 15 189. RY ( 1) C 14 0.54 1.66 0.027 39. BD ( 1) C 12- C 13 62. BD*( 1) C 3- N 11 1.95 1.01 0.040 39. BD ( 1) C 12- C 13 74. BD*( 1) C 12- H 24 0.51 0.98 0.020 39. BD ( 1) C 12- C 13 79. BD*( 1) C 14- H 18 2.04 0.98 0.040 39. BD ( 1) C 12- C 13 83. BD*( 1) O 20- H 21 1.72 0.96 0.036 39. BD ( 1) C 12- C 13 189. RY ( 1) C 14 0.68 1.58 0.029 39. BD ( 1) C 12- C 13 213. RY ( 1) O 20 0.55 1.66 0.027 39. BD ( 1) C 12- C 13 214. RY ( 2) O 20 0.73 1.76 0.032 40. BD ( 1) C 12- H 23 71. BD*( 1) N 11- C 15 0.99 0.83 0.026 40. BD ( 1) C 12- H 23 75. BD*( 1) C 13- C 14 1.39 0.85 0.031 40. BD ( 1) C 12- H 23 76. BD*( 1) C 13- O 20 1.95 0.77 0.035 40. BD ( 1) C 12- H 23 159. RY ( 1) N 11 0.66 1.45 0.028 41. BD ( 1) C 12- H 24 71. BD*( 1) N 11- C 15 1.11 0.83 0.027 41. BD ( 1) C 12- H 24 76. BD*( 1) C 13- O 20 2.68 0.77 0.041 41. BD ( 1) C 12- H 24 159. RY ( 1) N 11 1.20 1.45 0.037 42. BD ( 1) C 13- C 14 70. BD*( 1) N 11- C 12 1.30 0.86 0.030 42. BD ( 1) C 13- C 14 71. BD*( 1) N 11- C 15 1.10 0.88 0.028 42. BD ( 1) C 13- C 14 73. BD*( 1) C 12- H 23 1.48 0.98 0.034 42. BD ( 1) C 13- C 14 82. BD*( 1) C 15- H 17 1.88 1.00 0.039 42. BD ( 1) C 13- C 14 171. RY ( 3) C 12 0.57 1.58 0.027 42. BD ( 1) C 13- C 14 199. RY ( 1) C 15 0.67 1.58 0.029 42. BD ( 1) C 13- C 14 213. RY ( 1) O 20 0.54 1.65 0.027 43. BD ( 1) C 13- O 20 74. BD*( 1) C 12- H 24 0.86 1.17 0.028 43. BD ( 1) C 13- O 20 80. BD*( 1) C 14- H 19 0.99 1.17 0.030 43. BD ( 1) C 13- O 20 169. RY ( 1) C 12 0.54 1.80 0.028 44. BD ( 1) C 13- H 22 70. BD*( 1) N 11- C 12 1.81 0.83 0.035 44. BD ( 1) C 13- H 22 78. BD*( 1) C 14- C 15 1.80 0.88 0.035 44. BD ( 1) C 13- H 22 213. RY ( 1) O 20 0.51 1.62 0.026 45. BD ( 1) C 14- C 15 62. BD*( 1) C 3- N 11 2.68 1.00 0.046 45. BD ( 1) C 14- C 15 72. BD*( 1) C 12- C 13 0.54 0.89 0.020 45. BD ( 1) C 14- C 15 77. BD*( 1) C 13- H 22 2.07 0.97 0.040 45. BD ( 1) C 14- C 15 79. BD*( 1) C 14- H 18 0.51 0.96 0.020 45. BD ( 1) C 14- C 15 179. RY ( 1) C 13 0.80 1.47 0.031 46. BD ( 1) C 14- H 18 71. BD*( 1) N 11- C 15 2.13 0.83 0.038 46. BD ( 1) C 14- H 18 72. BD*( 1) C 12- C 13 1.75 0.85 0.034 46. BD ( 1) C 14- H 18 76. BD*( 1) C 13- O 20 1.03 0.77 0.025 46. BD ( 1) C 14- H 18 201. RY ( 3) C 15 0.59 1.32 0.025 47. BD ( 1) C 14- H 19 76. BD*( 1) C 13- O 20 4.06 0.76 0.050 47. BD ( 1) C 14- H 19 81. BD*( 1) C 15- H 16 2.16 0.94 0.040 47. BD ( 1) C 14- H 19 199. RY ( 1) C 15 0.58 1.53 0.027 48. BD ( 1) C 15- H 16 80. BD*( 1) C 14- H 19 2.42 0.91 0.042 48. BD ( 1) C 15- H 16 159. RY ( 1) N 11 0.70 1.43 0.028 48. BD ( 1) C 15- H 16 189. RY ( 1) C 14 0.56 1.51 0.026 49. BD ( 1) C 15- H 17 70. BD*( 1) N 11- C 12 2.21 0.81 0.038 49. BD ( 1) C 15- H 17 75. BD*( 1) C 13- C 14 1.80 0.83 0.035 49. BD ( 1) C 15- H 17 159. RY ( 1) N 11 0.63 1.44 0.027 50. BD ( 1) O 20- H 21 72. BD*( 1) C 12- C 13 2.94 1.04 0.049 51. BD ( 1) N 25- H 26 55. BD*( 1) C 1- H 28 2.36 1.02 0.044 51. BD ( 1) N 25- H 26 87. RY ( 2) C 1 0.97 1.66 0.036 52. BD ( 1) N 25- H 27 56. BD*( 1) C 1- H 29 2.32 1.02 0.043 52. BD ( 1) N 25- H 27 88. RY ( 3) C 1 0.68 1.54 0.029 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C10H15N3O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.21224 2. CR ( 1) C 2 2.00000 -10.18892 3. CR ( 1) C 3 2.00000 -10.24501 4. CR ( 1) N 4 2.00000 -14.30913 5. CR ( 1) C 5 2.00000 -10.20748 6. CR ( 1) C 6 2.00000 -10.17761 7. CR ( 1) C 7 2.00000 -10.19227 8. CR ( 1) N 11 2.00000 -14.33997 9. CR ( 1) C 12 1.99999 -10.21547 10. CR ( 1) C 13 1.99999 -10.24290 11. CR ( 1) C 14 1.99999 -10.18874 12. CR ( 1) C 15 1.99999 -10.20365 13. CR ( 1) O 20 2.00000 -19.14825 14. CR ( 1) N 25 2.00000 -14.31583 15. LP ( 1) N 4 1.90937 -0.27414 57(v),64(v),62(v),66(v) 106(v),126(v),78(r),71(r) 107(v) 16. LP ( 1) N 11 1.76257 -0.23534 61(v),81(v),74(v),73(v) 82(v),60(v),108(v),202(v) 57(v),172(v),171(v),169(v) 17. LP ( 1) O 20 1.98128 -0.51474 179(v),72(v),75(v),77(v) 18. LP ( 2) O 20 1.95826 -0.29144 75(v),77(v),181(v),80(r) 19. LP ( 1) N 25 1.95197 -0.27088 53(v),55(v),56(v),86(v) 89(v) 20. BD ( 1) C 1- C 2 1.98178 -0.52628 60(v),67(v),58(g),146(v) 57(g),107(v),227(v) 21. BD ( 1) C 1- N 25 1.99458 -0.61944 57(v),97(v) 22. BD ( 1) C 1- H 28 1.97367 -0.46321 59(v),84(v),58(v),98(v) 228(v) 23. BD ( 1) C 1- H 29 1.97257 -0.46802 59(v),85(v),58(v),98(v) 228(v) 24. BD ( 1) C 2- C 3 1.97606 -0.58189 71(v),69(v),58(g),54(v) 53(g),62(g),60(g),146(v) 117(v),159(v),160(v) 25. BD ( 1) C 2- C 7 1.97525 -0.58120 62(v),57(g),67(g),68(v) 53(g),136(v),69(g),107(v) 106(v),86(v) 26. BD ( 2) C 2- C 7 1.70390 -0.24216 61(v),65(v),56(v),138(v) 55(v),111(v) 27. BD ( 1) C 3- N 4 1.98181 -0.68729 127(v),66(v),53(v),57(g) 70(v),63(g),97(v) 28. BD ( 2) C 3- N 4 1.71296 -0.27863 65(v),59(v),128(v),70(v) 159(v) 29. BD ( 1) C 3- N 11 1.98528 -0.67528 63(v),58(v),57(g),169(v) 200(v),97(v),71(g),78(v) 70(g),60(g),72(v) 30. BD ( 1) N 4- C 5 1.98446 -0.68341 62(v),107(v),68(v),64(g) 137(v),60(g),200(r) 31. BD ( 1) C 5- C 6 1.98627 -0.58501 69(v),67(g),68(g),147(v) 117(v),66(g),146(v),116(v) 63(g) 32. BD ( 2) C 5- C 6 1.68087 -0.23992 59(v),61(v),118(v),148(v) 65(g),138(g),149(v) 33. BD ( 1) C 5- H 10 1.98282 -0.47755 60(v),67(v),116(v),136(v) 34. BD ( 1) C 6- C 7 1.97942 -0.57471 53(v),96(v),66(v),58(g) 64(g),126(v),68(g),69(g) 35. BD ( 1) C 6- H 9 1.98292 -0.47925 63(v),58(v),146(v),127(v) 64(g),67(g) 36. BD ( 1) C 7- H 8 1.98187 -0.48394 57(v),64(v),96(v),136(v) 58(g) 37. BD ( 1) N 11- C 12 1.97966 -0.60751 61(v),60(v),77(v),82(v) 199(v),62(g),106(v) 38. BD ( 1) N 11- C 15 1.98375 -0.60100 57(v),79(v),106(v),62(g) 170(v),72(v),74(v),189(v) 39. BD ( 1) C 12- C 13 1.97727 -0.52808 79(v),62(v),83(v),214(v) 189(v),213(v),74(g) 40. BD ( 1) C 12- H 23 1.98384 -0.47684 76(v),75(v),71(v),159(v) 41. BD ( 1) C 12- H 24 1.98286 -0.47776 76(v),159(v),71(v) 42. BD ( 1) C 13- C 14 1.98146 -0.52250 82(v),73(v),70(v),71(v) 199(v),171(v),213(v) 43. BD ( 1) C 13- O 20 1.99339 -0.71856 80(v),74(v),169(v) 44. BD ( 1) C 13- H 22 1.98530 -0.48710 70(v),78(v),213(v) 45. BD ( 1) C 14- C 15 1.98328 -0.51313 62(v),77(v),179(v),72(v) 79(g) 46. BD ( 1) C 14- H 18 1.98185 -0.47570 71(v),72(v),76(v),201(v) 47. BD ( 1) C 14- H 19 1.97926 -0.46893 76(v),81(v),199(v) 48. BD ( 1) C 15- H 16 1.98531 -0.45701 80(v),159(v),189(v) 49. BD ( 1) C 15- H 17 1.98346 -0.46425 70(v),75(v),159(v) 50. BD ( 1) O 20- H 21 1.98878 -0.66049 72(v) 51. BD ( 1) N 25- H 26 1.99038 -0.56882 55(v),87(v) 52. BD ( 1) N 25- H 27 1.99108 -0.56773 56(v),88(v) ------ non-Lewis ---------------------------------- 53. BD*( 1) C 1- C 2 0.04298 0.41496 54. BD*( 1) C 1- N 25 0.00662 0.37265 55. BD*( 1) C 1- H 28 0.01904 0.45356 56. BD*( 1) C 1- H 29 0.01824 0.45215 57. BD*( 1) C 2- C 3 0.03852 0.54877 58. BD*( 1) C 2- C 7 0.01886 0.60104 59. BD*( 2) C 2- C 7 0.31503 0.04632 60. BD*( 1) C 3- N 4 0.02312 0.54831 61. BD*( 2) C 3- N 4 0.44736 0.02426 62. BD*( 1) C 3- N 11 0.03963 0.48366 63. BD*( 1) N 4- C 5 0.01187 0.56866 64. BD*( 1) C 5- C 6 0.02471 0.59737 65. BD*( 2) C 5- C 6 0.31634 0.04593 66. BD*( 1) C 5- H 10 0.02138 0.48579 67. BD*( 1) C 6- C 7 0.01414 0.58806 68. BD*( 1) C 6- H 9 0.01285 0.48553 69. BD*( 1) C 7- H 8 0.01803 0.47281 70. BD*( 1) N 11- C 12 0.02424 0.34241 71. BD*( 1) N 11- C 15 0.02346 0.35499 72. BD*( 1) C 12- C 13 0.02325 0.37495 73. BD*( 1) C 12- H 23 0.01821 0.45778 74. BD*( 1) C 12- H 24 0.02080 0.45219 75. BD*( 1) C 13- C 14 0.03132 0.36862 76. BD*( 1) C 13- O 20 0.02709 0.29488 77. BD*( 1) C 13- H 22 0.02934 0.45675 78. BD*( 1) C 14- C 15 0.01288 0.38978 79. BD*( 1) C 14- H 18 0.01013 0.45181 80. BD*( 1) C 14- H 19 0.01343 0.45008 81. BD*( 1) C 15- H 16 0.02570 0.47528 82. BD*( 1) C 15- H 17 0.01527 0.47957 83. BD*( 1) O 20- H 21 0.00709 0.42742 84. BD*( 1) N 25- H 26 0.00814 0.46902 85. BD*( 1) N 25- H 27 0.00913 0.46899 86. RY ( 1) C 1 0.00394 0.96829 87. RY ( 2) C 1 0.00200 1.09613 88. RY ( 3) C 1 0.00155 0.97235 89. RY ( 4) C 1 0.00094 1.98180 90. RY ( 5) C 1 0.00038 1.97356 91. RY ( 6) C 1 0.00019 1.40030 92. RY ( 7) C 1 0.00004 1.83256 93. RY ( 8) C 1 0.00002 3.96389 94. RY ( 9) C 1 0.00001 2.24390 95. RY (10) C 1 0.00000 2.10851 96. RY ( 1) C 2 0.00388 1.31864 97. RY ( 2) C 2 0.00317 1.03609 98. RY ( 3) C 2 0.00199 0.91721 99. RY ( 4) C 2 0.00077 1.20316 100. RY ( 5) C 2 0.00046 1.93425 101. RY ( 6) C 2 0.00017 2.22070 102. RY ( 7) C 2 0.00013 2.03318 103. RY ( 8) C 2 0.00008 2.33963 104. RY ( 9) C 2 0.00004 4.14939 105. RY (10) C 2 0.00000 2.31130 106. RY ( 1) C 3 0.00842 0.96042 107. RY ( 2) C 3 0.00448 1.25183 108. RY ( 3) C 3 0.00278 1.51949 109. RY ( 4) C 3 0.00169 1.98305 110. RY ( 5) C 3 0.00132 1.27629 111. RY ( 6) C 3 0.00093 1.84843 112. RY ( 7) C 3 0.00033 1.98073 113. RY ( 8) C 3 0.00013 2.52259 114. RY ( 9) C 3 0.00009 3.47583 115. RY (10) C 3 0.00001 2.37514 116. RY ( 1) N 4 0.00452 0.96913 117. RY ( 2) N 4 0.00188 1.38836 118. RY ( 3) N 4 0.00072 0.92083 119. RY ( 4) N 4 0.00049 1.95977 120. RY ( 5) N 4 0.00012 2.40709 121. RY ( 6) N 4 0.00006 1.95887 122. RY ( 7) N 4 0.00004 2.11974 123. RY ( 8) N 4 0.00002 2.03068 124. RY ( 9) N 4 0.00001 3.90641 125. RY (10) N 4 0.00000 2.36875 126. RY ( 1) C 5 0.00700 0.97974 127. RY ( 2) C 5 0.00464 1.03501 128. RY ( 3) C 5 0.00139 1.86049 129. RY ( 4) C 5 0.00057 1.25665 130. RY ( 5) C 5 0.00049 1.52800 131. RY ( 6) C 5 0.00012 1.35587 132. RY ( 7) C 5 0.00008 3.63185 133. RY ( 8) C 5 0.00001 2.61201 134. RY ( 9) C 5 0.00000 1.77193 135. RY (10) C 5 0.00000 2.28026 136. RY ( 1) C 6 0.00388 1.25933 137. RY ( 2) C 6 0.00196 0.73734 138. RY ( 3) C 6 0.00086 0.85620 139. RY ( 4) C 6 0.00040 1.76039 140. RY ( 5) C 6 0.00028 1.08898 141. RY ( 6) C 6 0.00010 2.37890 142. RY ( 7) C 6 0.00004 4.03035 143. RY ( 8) C 6 0.00002 2.37120 144. RY ( 9) C 6 0.00000 2.06584 145. RY (10) C 6 0.00000 1.98834 146. RY ( 1) C 7 0.00480 1.27063 147. RY ( 2) C 7 0.00246 0.79513 148. RY ( 3) C 7 0.00084 1.90617 149. RY ( 4) C 7 0.00034 0.89280 150. RY ( 5) C 7 0.00029 0.94401 151. RY ( 6) C 7 0.00010 2.32185 152. RY ( 7) C 7 0.00004 4.07550 153. RY ( 8) C 7 0.00002 1.78694 154. RY ( 9) C 7 0.00001 2.29654 155. RY (10) C 7 0.00000 2.31160 156. RY ( 1) H 8 0.00226 0.62420 157. RY ( 1) H 9 0.00089 0.57792 158. RY ( 1) H 10 0.00113 0.58956 159. RY ( 1) N 11 0.00598 0.97558 160. RY ( 2) N 11 0.00136 1.57518 161. RY ( 3) N 11 0.00120 1.71160 162. RY ( 4) N 11 0.00081 1.87690 163. RY ( 5) N 11 0.00042 2.08299 164. RY ( 6) N 11 0.00030 2.04964 165. RY ( 7) N 11 0.00015 1.92764 166. RY ( 8) N 11 0.00004 2.22005 167. RY ( 9) N 11 0.00003 3.75894 168. RY (10) N 11 0.00002 2.26488 169. RY ( 1) C 12 0.00386 1.08489 170. RY ( 2) C 12 0.00219 0.90794 171. RY ( 3) C 12 0.00197 1.05643 172. RY ( 4) C 12 0.00071 1.80571 173. RY ( 5) C 12 0.00059 1.54872 174. RY ( 6) C 12 0.00014 1.99752 175. RY ( 7) C 12 0.00013 1.94078 176. RY ( 8) C 12 0.00005 2.15560 177. RY ( 9) C 12 0.00002 2.14177 178. RY (10) C 12 0.00001 3.98490 179. RY ( 1) C 13 0.00509 0.95502 180. RY ( 2) C 13 0.00254 1.14499 181. RY ( 3) C 13 0.00202 1.69606 182. RY ( 4) C 13 0.00098 1.62929 183. RY ( 5) C 13 0.00064 1.76211 184. RY ( 6) C 13 0.00052 1.63420 185. RY ( 7) C 13 0.00020 2.16054 186. RY ( 8) C 13 0.00015 2.05673 187. RY ( 9) C 13 0.00010 2.36950 188. RY (10) C 13 0.00001 3.46462 189. RY ( 1) C 14 0.00363 1.05429 190. RY ( 2) C 14 0.00131 0.83080 191. RY ( 3) C 14 0.00059 0.95702 192. RY ( 4) C 14 0.00042 1.55605 193. RY ( 5) C 14 0.00021 1.94684 194. RY ( 6) C 14 0.00018 1.92900 195. RY ( 7) C 14 0.00010 1.96542 196. RY ( 8) C 14 0.00006 2.16806 197. RY ( 9) C 14 0.00002 2.07373 198. RY (10) C 14 0.00001 3.85439 199. RY ( 1) C 15 0.00414 1.05846 200. RY ( 2) C 15 0.00381 0.98373 201. RY ( 3) C 15 0.00136 0.84882 202. RY ( 4) C 15 0.00079 1.88918 203. RY ( 5) C 15 0.00041 1.51997 204. RY ( 6) C 15 0.00019 2.11762 205. RY ( 7) C 15 0.00015 2.25385 206. RY ( 8) C 15 0.00007 1.84801 207. RY ( 9) C 15 0.00003 2.45828 208. RY (10) C 15 0.00000 3.67469 209. RY ( 1) H 16 0.00308 0.69453 210. RY ( 1) H 17 0.00121 0.64413 211. RY ( 1) H 18 0.00113 0.64092 212. RY ( 1) H 19 0.00184 0.65354 213. RY ( 1) O 20 0.00219 1.13168 214. RY ( 2) O 20 0.00132 1.23315 215. RY ( 3) O 20 0.00023 1.79367 216. RY ( 4) O 20 0.00003 1.82251 217. RY ( 5) O 20 0.00001 2.20235 218. RY ( 6) O 20 0.00001 2.06626 219. RY ( 7) O 20 0.00000 1.99168 220. RY ( 8) O 20 0.00000 2.14065 221. RY ( 9) O 20 0.00000 2.13296 222. RY (10) O 20 0.00000 2.76149 223. RY ( 1) H 21 0.00172 0.66141 224. RY ( 1) H 22 0.00180 0.60780 225. RY ( 1) H 23 0.00221 0.68694 226. RY ( 1) H 24 0.00170 0.70206 227. RY ( 1) N 25 0.00215 0.87757 228. RY ( 2) N 25 0.00099 1.27791 229. RY ( 3) N 25 0.00016 1.67163 230. RY ( 4) N 25 0.00007 1.04865 231. RY ( 5) N 25 0.00001 1.86111 232. RY ( 6) N 25 0.00001 1.91482 233. RY ( 7) N 25 0.00000 3.48047 234. RY ( 8) N 25 0.00000 1.82675 235. RY ( 9) N 25 0.00000 2.26160 236. RY (10) N 25 0.00000 1.96039 237. RY ( 1) H 26 0.00142 0.67622 238. RY ( 1) H 27 0.00185 0.66147 239. RY ( 1) H 28 0.00187 0.70753 240. RY ( 1) H 29 0.00145 0.73042 ------------------------------- Total Lewis 102.15079 ( 98.2219%) Valence non-Lewis 1.68819 ( 1.6233%) Rydberg non-Lewis 0.16102 ( 0.1548%) ------------------------------- Total unit 1 104.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 4 1 11 1 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 S 2 3 D 2 7 D 3 4 S 3 11 S 4 5 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.07023925 2 3 0 192 0 1.525 1.118 2 69/161 0.06834188 74 436 0 380 0 0.152 0.059 3 61/466 0.06786283 55 2299 -30 102 0 0.064 0.015 QPNRT(61/466): D(0)=0.08780203; D(w)=0.06786283; dbmax=0.064; dbrms=0.015 Timing(sec): search=42.88; Gram matrix=10.20; minimize=0.30; other=0.60 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 0 0 0 1 0 0 0 0 0 0 4. N 0 0 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 6. C 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 0 7. C 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. N 0 0 1 0 0 0 0 0 0 0 1 1 0 0 1 0 0 12. C 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 13. C 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 14. C 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 15. C 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 16. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 17. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 18. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 19. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 20. O 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 21. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 25. N 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 24 25 26 27 28 29 ---- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 0 0 0 0 0 0 1 0 0 1 1 2. C 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 0 0 0 0 0 0 0 0 0 0 0 4. N 0 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 0 0 0 0 11. N 0 0 0 0 0 0 0 0 0 0 0 0 12. C 0 0 0 0 0 1 1 0 0 0 0 0 13. C 0 0 1 0 1 0 0 0 0 0 0 0 14. C 1 1 0 0 0 0 0 0 0 0 0 0 15. C 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 0 0 0 0 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 0 0 0 0 0 0 19. H 0 0 0 0 0 0 0 0 0 0 0 0 20. O 0 0 2 1 0 0 0 0 0 0 0 0 21. H 0 0 1 0 0 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 0 0 0 0 25. N 0 0 0 0 0 0 0 1 1 1 0 0 26. H 0 0 0 0 0 0 0 1 0 0 0 0 27. H 0 0 0 0 0 0 0 1 0 0 0 0 28. H 0 0 0 0 0 0 0 0 0 0 0 0 29. H 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 9.25 2 7.45 C 2- C 3, ( C 2- C 7), ( C 3- N 4), N 4- C 5, ( C 5- C 6), C 6- C 7 3 4.91 C 1- C 2, ( C 1- H 29), ( C 2- C 7), ( C 3- N 4), C 3- N 11, N 4- C 5, ( C 5- C 6), C 6- C 7, ( N 11), H 29 4 3.82 ( C 3- N 4), C 3- N 11, N 4, ( N 11) 5 3.67 C 1- C 2, ( C 1- H 28), ( C 2- C 7), ( C 3- N 4), C 3- N 11, N 4- C 5, ( C 5- C 6), C 6- C 7, ( N 11), H 28 6 3.50 C 2- C 3, ( C 2- C 7), ( C 3- N 4), N 4- C 5, N 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( N 4), C 6 7 3.32 ( N 4- C 5), N 4, C 5, ( N 11) 8 3.23 ( C 1- C 2), C 1- N 25, C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- N 4), N 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 9), C 2, H 9, ( N 25) 9 3.11 C 2- C 3, ( C 2- C 7), ( C 3- N 4), N 4- C 5, ( C 5- C 6), C 6- C 7, N 11- C 12, ( C 12- H 24), ( N 11), H 24 10 3.09 ( C 2- C 3), C 2- C 7, C 3- N 4, ( C 7- H 8), ( N 4), H 8 11 2.94 C 2- C 3, ( C 2- C 7), ( C 3- N 4), N 4- C 5, ( C 5- C 6), C 6- C 7, N 11- C 12, ( C 12- H 23), ( N 11), H 23 12 2.58 C 1- N 25, ( C 1- H 29), ( N 25- H 27), H 27 13 2.49 C 2- C 3, ( C 2- C 7), ( C 3- N 4), N 4- C 5, N 4- C 5, ( C 5- C 6), ( C 5- H 10), C 6- C 7, ( N 4), H 10 14 2.48 C 2- C 3, ( C 2- C 7), ( C 3- N 4), N 4- C 5, ( C 5- C 6), C 6- C 7, N 11- C 15, ( C 15- H 16), ( N 11), H 16 15 2.42 ( C 1- C 2), C 1- N 25, C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 3- N 4), ( C 3- N 4), N 4- C 5, ( C 5- C 6), C 6- C 7, N 4, ( N 25) 16 2.39 C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- N 4), N 4- C 5, ( C 5- C 6), C 6- C 7, C 2, C 7, ( N 11) 17 2.25 C 2- C 3, ( C 2- C 7), ( C 3- N 4), N 4- C 5, ( C 5- C 6), C 6- C 7, N 11- C 15, ( C 15- H 17), ( N 11), H 17 18 2.07 C 14- C 15, ( C 14- H 19), ( C 15- H 16), H 19 19 1.96 C 2- C 3, ( C 2- C 7), ( C 3- N 4), ( C 3- N 4), N 4- C 5, N 4- C 5, ( C 5- C 6), ( C 5- H 10), C 6- C 7, C 3 20 1.92 C 1- N 25, ( C 1- H 28), ( N 25- H 26), H 26 21 1.86 ( C 1- C 2), C 2- C 7, ( C 6- C 7), C 1 22 1.81 C 12- C 13, ( C 12- H 23), ( C 13- C 14), C 14 23 1.74 C 13- C 14, ( C 13- H 22), ( C 14- C 15), H 22 24 1.44 ( N 11- C 12), N 11- C 15, ( C 15- H 17), C 12 25 1.43 C 13- C 14, ( C 13- O 20), ( C 14- H 19), O 20 26 1.43 C 13- C 14, ( C 13- H 22), ( C 14- C 15), C 15 27 1.31 ( C 2- C 3), ( C 3- N 11), C 2, C 3, ( N 4), N 11 28 1.29 ( C 2- C 3), C 3- N 4, ( C 3- N 11), ( N 11- C 15), C 2, ( N 4), N 11, C 15 29 1.24 C 1- C 2, ( C 1- N 25), ( C 2- C 3), C 3- N 4, ( N 4), N 25 30 1.14 ( C 12- C 13), C 13- O 20, ( O 20- H 21), C 12 31 1.07 C 2- C 3, ( C 2- C 7), ( C 3- N 4), N 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- H 8), C 5 32 1.00 ( C 13- C 14), C 14- C 15, ( C 15- H 17), C 13 33 0.91 ( N 11- C 12), C 12- C 13, ( C 13- C 14), N 11 34 0.91 ( C 2- C 3), C 2- C 7, C 3- N 4, ( C 6- C 7), ( N 4), C 6 35 0.88 ( C 3- N 4), C 3- N 11, C 12- C 13, ( C 12- H 24), ( C 13- O 20), N 4, ( N 11), O 20 36 0.86 ( C 12- C 13), C 13- C 14, ( C 14- H 18), C 12 37 0.84 N 11- C 12, ( N 11- C 15), ( C 12- H 24), C 15 38 0.82 ( C 2- C 7), ( C 3- N 4), ( C 3- N 4), C 3- N 11, N 4- C 5, N 4- C 5, ( C 5- C 6), ( C 5- H 10), C 6- C 7, C 2, C 3, ( N 11) 39 0.76 ( C 3- N 4), C 3- N 11, ( C 12- C 13), C 13- C 14, ( C 14- H 18), N 4, ( N 11), H 18 40 0.76 C 14- C 15, ( C 14- H 19), ( C 15- H 16), H 16 41 0.75 ( N 11- C 15), C 14- C 15, ( C 14- H 18), N 11 42 0.73 ( C 3- N 4), C 3- N 11, ( C 12- C 13), C 13- O 20, ( O 20- H 21), N 4, ( N 11), H 21 43 0.70 C 2- C 3, ( C 2- C 7), ( C 3- N 4), N 4- C 5, ( C 5- C 6), C 6- C 7, ( N 11- C 12), N 11- C 15, ( C 15- H 17), C 12 44 0.67 ( C 3- N 4), C 3- N 11, N 4- C 5, ( C 5- C 6), C 6, ( N 11) 45 0.63 C 1- N 25, ( C 1- H 28), C 2- C 3, ( C 2- C 7), ( C 3- N 4), N 4- C 5, ( C 5- C 6), C 6- C 7, ( N 25- H 26), H 26 46 0.47 ( C 1- C 2), C 1- N 25, C 2- C 3, ( C 2- C 7), ( C 3- N 4), N 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- H 8), C 2, C 5, ( N 25) 47 0.45 C 5- C 6, ( C 5- H 10), ( C 6- C 7), H 10 48 0.43 ( C 1- C 2), C 1- N 25, C 2- C 3, ( C 2- C 7), ( C 3- N 4), N 4- C 5, N 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 2, ( N 4), C 6, ( N 25) 49 0.42 C 1- N 25, ( C 1- H 28), ( N 25- H 26), H 28 50 0.41 ( C 3- N 11), N 11- C 12, ( C 12- C 13), C 3 51 0.40 ( C 2- C 3), ( C 2- C 7), ( C 2- C 7), ( C 3- N 4), C 3- N 11, N 4- C 5, ( C 5- C 6), C 6- C 7, C 2, C 2, C 3, ( N 11) 52 0.37 ( N 11- C 15), C 14- C 15, ( C 14- H 18), H 18 53 0.31 ( C 3- N 11), N 11- C 15, ( C 14- C 15), C 3 54 0.27 C 2- C 3, ( C 2- C 7), ( C 3- N 4), N 4- C 5, ( C 5- C 6), C 6- C 7, C 14- C 15, ( C 14- H 19), ( C 15- H 16), H 19 55 0.17 C 2- C 3, ( C 2- C 7), ( C 3- N 4), N 4- C 5, ( C 5- C 6), C 6- C 7, ( N 11- C 12), C 12- C 13, ( C 13- C 14), N 11 56 0.15 ( N 11- C 15), ( C 13- C 14), C 14- C 15, N 11 57 0.12 ( C 1- C 2), C 1- N 25, C 2- C 3, ( C 2- C 7), ( C 3- N 4), N 4- C 5, ( C 5- C 6), C 6- C 7, C 2, ( N 25) 58 0.12 C 5- C 6, ( C 5- H 10), ( C 6- C 7), C 7 others 0.07 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0186 1.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0129 0.1087 1.3233 0.0000 0.0000 0.0000 1.5188 0.0000 0.0000 c 0.9275 --- 1.2603 0.0000 0.0000 0.0000 1.4498 0.0000 0.0000 i 0.0853 --- 0.0630 0.0000 0.0000 0.0000 0.0690 0.0000 0.0000 3. C t 0.0000 1.3233 0.0521 1.4651 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2603 --- 1.1380 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0630 --- 0.3271 0.0000 0.0000 0.0000 0.0000 0.0000 4. N t 0.0000 0.0000 1.4651 0.9768 1.5451 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.1380 --- 1.1817 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3271 --- 0.3634 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.5451 0.0486 1.4647 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.1817 --- 1.3998 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.3634 --- 0.0649 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4647 0.0551 1.4939 0.0000 0.9677 c 0.0000 0.0000 0.0000 0.0000 1.3998 --- 1.4106 0.0000 0.7344 i 0.0000 0.0000 0.0000 0.0000 0.0649 --- 0.0833 0.0000 0.2333 7. C t 0.0000 1.5188 0.0000 0.0000 0.0000 1.4939 0.0251 0.9537 0.0000 c 0.0000 1.4498 0.0000 0.0000 0.0000 1.4106 --- 0.7300 0.0000 i 0.0000 0.0690 0.0000 0.0000 0.0000 0.0833 --- 0.2237 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9537 0.0309 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7300 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2237 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9677 0.0000 0.0000 0.0323 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7344 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2333 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9416 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7276 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2140 0.0000 0.0000 0.0000 0.0000 11. N t 0.0000 0.0000 1.1336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. N t 1.1105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. H t 0.9336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H t 0.9245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.1336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. N t 0.0000 0.7140 1.0408 0.0000 0.0000 1.0378 0.0000 0.0000 0.0000 c 0.0000 --- 0.7564 0.0000 0.0000 0.7540 0.0000 0.0000 0.0000 i 0.0000 --- 0.2844 0.0000 0.0000 0.2838 0.0000 0.0000 0.0000 12. C t 0.0000 1.0408 0.0415 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7564 --- 0.9560 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2844 --- 0.0427 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.9987 0.0100 1.0218 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9560 --- 0.9622 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0427 --- 0.0596 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 1.0218 0.0182 1.0190 0.0000 0.0000 0.9725 c 0.0000 0.0000 0.0000 0.9622 --- 0.9845 0.0000 0.0000 0.7382 i 0.0000 0.0000 0.0000 0.0596 --- 0.0345 0.0000 0.0000 0.2343 15. C t 0.0000 1.0378 0.0000 0.0000 1.0190 0.0356 0.9442 0.9460 0.0000 c 0.0000 0.7540 0.0000 0.0000 0.9845 --- 0.7040 0.7088 0.0000 i 0.0000 0.2838 0.0000 0.0000 0.0345 --- 0.2402 0.2373 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9442 0.0324 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7040 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2402 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9460 0.0000 0.0225 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7088 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2373 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.9725 0.0000 0.0000 0.0000 0.0114 c 0.0000 0.0000 0.0000 0.0000 0.7382 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.2343 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.9547 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7210 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2336 0.0000 0.0000 0.0000 0.0000 20. O t 0.0000 0.0000 0.0000 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6444 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.3512 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.9684 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7427 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2256 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.9524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.9516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1105 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8444 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2660 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 0.9524 0.9516 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7098 0.7241 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2426 0.2275 0.0000 0.0000 0.0000 13. C t 0.0000 0.9956 0.0000 0.9684 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6444 0.0000 0.7427 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3512 0.0000 0.2256 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.9547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. O t 0.0000 2.0232 0.9812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.5139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.4674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.9812 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.5139 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4674 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0294 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0311 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 25. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9456 0.9703 0.9736 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.6032 0.6021 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.3671 0.3715 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9703 0.0256 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6032 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3671 --- 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9736 0.0000 0.0264 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6021 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3715 0.0000 --- 28. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 28 29 ---- ------ ------ 1. C t 0.9336 0.9245 c 0.7064 0.7035 i 0.2272 0.2210 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. N t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. N t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 20. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 21. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 22. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 23. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 24. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 25. N t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 26. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 27. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 28. H t 0.0408 0.0000 c --- 0.0000 i --- 0.0000 29. H t 0.0000 0.0491 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9814 3.1818 0.7996 8.0000 2. C 3.8550 3.6376 0.2174 7.9274 3. C 3.9220 3.1937 0.7283 7.9481 4. N 3.0101 2.3196 0.6905 7.9739 5. C 3.9514 3.3091 0.6423 8.0000 6. C 3.9263 3.5449 0.3814 7.9629 7. C 3.9664 3.5904 0.3759 7.9830 8. H 0.9537 0.7300 0.2237 1.9692 9. H 0.9677 0.7344 0.2333 2.0000 10. H 0.9416 0.7276 0.2140 1.9419 11. N 3.2122 2.3058 0.9064 7.8524 12. C 3.9435 3.1462 0.7973 7.9701 13. C 3.9844 3.3053 0.6791 7.9889 14. C 3.9680 3.4060 0.5620 7.9724 15. C 3.9470 3.1513 0.7957 7.9653 16. H 0.9442 0.7040 0.2402 1.9532 17. H 0.9460 0.7088 0.2373 1.9370 18. H 0.9725 0.7382 0.2343 1.9678 19. H 0.9547 0.7210 0.2336 1.9561 20. O 1.9768 1.1583 0.8185 8.0000 21. H 0.9812 0.5139 0.4674 1.9771 22. H 0.9684 0.7427 0.2256 1.9715 23. H 0.9524 0.7098 0.2426 1.9636 24. H 0.9516 0.7241 0.2275 1.9655 25. N 3.0544 2.0497 1.0047 8.0000 26. H 0.9703 0.6032 0.3671 1.9917 27. H 0.9736 0.6021 0.3715 2.0000 28. H 0.9336 0.7064 0.2272 1.9489 29. H 0.9245 0.7035 0.2210 1.9472 $NRTSTR STR ! Wgt=9.25%; rhoNL=1.84921; D(0)=0.08780 LONE 4 1 11 1 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 S 2 3 D 2 7 D 3 4 S 3 11 S 4 5 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=7.45%; rhoNL=1.99639; D(0)=0.09123 LONE 4 1 11 1 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 D 2 3 S 2 7 S 3 4 S 3 11 D 4 5 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=4.91%; rhoNL=3.28428; D(0)=0.11700 LONE 4 1 20 2 25 1 29 1 END BOND D 1 2 S 1 25 S 1 28 S 2 3 S 2 7 S 3 4 D 3 11 D 4 5 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=3.82%; rhoNL=2.16472; D(0)=0.09499 LONE 4 2 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 S 2 3 D 2 7 S 3 4 D 3 11 S 4 5 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=3.67%; rhoNL=3.30411; D(0)=0.11735 LONE 4 1 20 2 25 1 28 1 END BOND D 1 2 S 1 25 S 1 29 S 2 3 S 2 7 S 3 4 D 3 11 D 4 5 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=3.50%; rhoNL=3.08619; D(0)=0.11342 LONE 6 1 11 1 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 D 2 3 S 2 7 S 3 4 S 3 11 T 4 5 S 5 10 D 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=3.32%; rhoNL=3.59728; D(0)=0.12245 LONE 4 2 5 1 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 S 2 3 D 2 7 D 3 4 S 3 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=3.23%; rhoNL=4.94485; D(0)=0.14355 LONE 2 1 4 1 9 1 11 1 20 2 END BOND D 1 25 S 1 28 S 1 29 D 2 3 S 3 4 S 3 11 D 4 5 S 5 6 S 5 10 T 6 7 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=3.11%; rhoNL=3.24560; D(0)=0.11631 LONE 4 1 20 2 24 1 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 D 2 3 S 2 7 S 3 4 S 3 11 D 4 5 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 D 11 12 S 11 15 S 12 13 S 12 23 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=3.09%; rhoNL=3.86989; D(0)=0.12700 LONE 8 1 11 1 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 T 2 7 T 3 4 S 3 11 S 4 5 D 5 6 S 5 10 S 6 7 S 6 9 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=2.94%; rhoNL=3.28839; D(0)=0.11707 LONE 4 1 20 2 23 1 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 D 2 3 S 2 7 S 3 4 S 3 11 D 4 5 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 D 11 12 S 11 15 S 12 13 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=2.58%; rhoNL=3.75582; D(0)=0.12511 LONE 4 1 11 1 20 2 25 1 27 1 END BOND S 1 2 D 1 25 S 1 28 S 2 3 D 2 7 D 3 4 S 3 11 S 4 5 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 END END STR ! Wgt=2.49%; rhoNL=3.30508; D(0)=0.11737 LONE 10 1 11 1 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 D 2 3 S 2 7 S 3 4 S 3 11 T 4 5 S 5 6 D 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=2.48%; rhoNL=3.22715; D(0)=0.11598 LONE 4 1 16 1 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 D 2 3 S 2 7 S 3 4 S 3 11 D 4 5 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 11 12 D 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=2.42%; rhoNL=3.84184; D(0)=0.12654 LONE 4 2 11 1 20 2 END BOND D 1 25 S 1 28 S 1 29 T 2 3 S 2 7 S 3 11 D 4 5 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=2.39%; rhoNL=3.75461; D(0)=0.12509 LONE 2 1 4 1 7 1 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 D 2 3 S 3 4 S 3 11 D 4 5 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=2.25%; rhoNL=3.30646; D(0)=0.11739 LONE 4 1 17 1 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 D 2 3 S 2 7 S 3 4 S 3 11 D 4 5 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 11 12 D 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=2.07%; rhoNL=3.71602; D(0)=0.12445 LONE 4 1 11 1 19 1 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 S 2 3 D 2 7 D 3 4 S 3 11 S 4 5 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 D 14 15 S 14 18 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=1.96%; rhoNL=3.83137; D(0)=0.12637 LONE 3 1 4 1 11 1 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 D 2 3 S 2 7 S 3 11 T 4 5 S 5 6 D 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=1.92%; rhoNL=3.75570; D(0)=0.12511 LONE 4 1 11 1 20 2 25 1 26 1 END BOND S 1 2 D 1 25 S 1 29 S 2 3 D 2 7 D 3 4 S 3 11 S 4 5 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 27 END END STR ! Wgt=1.86%; rhoNL=3.73147; D(0)=0.12471 LONE 1 1 4 1 11 1 20 2 25 1 END BOND S 1 25 S 1 28 S 1 29 S 2 3 T 2 7 D 3 4 S 3 11 S 4 5 D 5 6 S 5 10 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=1.81%; rhoNL=3.53019; D(0)=0.12130 LONE 4 1 11 1 14 1 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 S 2 3 D 2 7 D 3 4 S 3 11 S 4 5 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 11 12 S 11 15 D 12 13 S 12 24 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=1.74%; rhoNL=3.77320; D(0)=0.12540 LONE 4 1 11 1 20 2 22 1 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 S 2 3 D 2 7 D 3 4 S 3 11 S 4 5 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 D 13 14 S 13 20 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=1.44%; rhoNL=3.72353; D(0)=0.12457 LONE 4 1 11 1 12 1 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 S 2 3 D 2 7 D 3 4 S 3 11 S 4 5 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 D 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=1.43%; rhoNL=3.21674; D(0)=0.11579 LONE 4 1 11 1 20 3 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 S 2 3 D 2 7 D 3 4 S 3 11 S 4 5 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 D 13 14 S 13 22 S 14 15 S 14 18 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=1.43%; rhoNL=3.56820; D(0)=0.12195 LONE 4 1 11 1 15 1 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 S 2 3 D 2 7 D 3 4 S 3 11 S 4 5 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 D 13 14 S 13 20 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=1.31%; rhoNL=4.47988; D(0)=0.13664 LONE 2 1 3 1 11 2 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 D 2 7 D 3 4 S 4 5 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=1.29%; rhoNL=4.79248; D(0)=0.14133 LONE 2 1 11 2 15 1 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 D 2 7 T 3 4 S 4 5 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 11 12 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=1.24%; rhoNL=3.70406; D(0)=0.12425 LONE 11 1 20 2 25 2 END BOND D 1 2 S 1 28 S 1 29 D 2 7 T 3 4 S 3 11 S 4 5 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=1.14%; rhoNL=3.31285; D(0)=0.11751 LONE 4 1 11 1 12 1 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 S 2 3 D 2 7 D 3 4 S 3 11 S 4 5 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 23 S 12 24 S 13 14 D 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 25 26 S 25 27 END END STR ! Wgt=1.07%; rhoNL=3.72368; D(0)=0.12458 LONE 4 1 5 1 11 1 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 D 2 3 S 2 7 S 3 4 S 3 11 D 4 5 S 5 10 T 6 7 S 6 9 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 14 S 13 20 S 13 22 S 14 15 S 14 18 S 14 19 S 15 16 S 15 17 S 20 21 S 25 26 S 25 27 END END STR ! Wgt=1.00%; rhoNL=3.54381; D(0)=0.12153 LONE 4 1 11 1 13 1 20 2 25 1 END BOND S 1 2 S 1 25 S 1 28 S 1 29 S 2 3 D 2 7 D 3 4 S 3 11 S 4 5 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 11 12 S 11 15 S 12 13 S 12 23 S 12 24 S 13 20 S 13 22 D 14 15 S 14 18 S 14 19 S 15 16 S 20 21 S 25 26 S 25 27 END END $END NBO analysis completed in 56.17 CPU seconds (56 wall seconds) Maximum scratch memory used by NBO was 57318614 words (437.31 MB) Maximum scratch memory used by G16NBO was 96679 words (0.74 MB) Opening RunExU unformatted file "/scratch/webmo-13362/514819/Gau-13282.EUF" Read unf file /scratch/webmo-13362/514819/Gau-13282.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C10H15ON3 1-[3-(aminomethyl)-2-pyridinyl]-3-Pyrrolidinol NAtoms= 29 NBasis= 240 NBsUse= 240 ICharg= 0 Multip= 1 NE= 104 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 29 LenBuf= 4000 NRI=1 N= 29 Recovered energy= -629.545807732 dipole= -0.460673461284 0.167782050736 -0.086605308519 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C10H15N3O1\BESSELMAN\03-Sep-20 20\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C10H15ON3 1-[3-(aminomethyl)-2-pyridinyl]-3-Pyrrolidinol\\0,1\C\C, 1,1.52971962\C,2,1.427468808,1,122.2390945\N,3,1.34362831,2,122.246411 9,1,168.8689132,0\C,4,1.336765715,3,119.0222192,2,4.13104356,0\C,5,1.3 88034897,4,123.489818,3,0.71661704,0\C,2,1.390360128,3,116.4825411,4,- 5.63477742,0\H,7,1.086961715,2,118.9945018,3,179.8838709,0\H,6,1.08542 2368,7,121.5313374,2,179.5672734,0\H,5,1.089522933,6,120.8151088,7,176 .545765,0\N,3,1.392355547,2,122.1102447,7,177.8007533,0\C,11,1.4786456 83,3,122.1921488,2,-45.16746779,0\C,12,1.53406867,11,105.223996,3,-146 .4120033,0\C,13,1.535092095,12,102.9264608,11,-23.64239118,0\C,14,1.52 8904883,13,102.3264288,12,38.75862764,0\H,15,1.096355086,14,111.076829 5,13,79.69994699,0\H,15,1.093539692,14,113.8546868,13,-158.5459507,0\H ,14,1.095964743,13,112.660399,12,160.4332544,0\H,14,1.097084745,13,109 .8294314,12,-79.09473711,0\O,13,1.427778392,12,106.9896513,11,94.42031 024,0\H,20,0.970222962,13,107.7266363,12,-172.4410016,0\H,13,1.0998551 05,12,111.327061,11,-144.8933923,0\H,12,1.095652237,11,111.9405965,3,- 27.57223454,0\H,12,1.095932394,11,111.5762828,3,94.2171716,0\N,1,1.461 871888,2,117.7400334,3,-161.7227474,0\H,25,1.018131648,1,110.6667978,2 ,-65.55327279,0\H,25,1.018936251,1,110.2795492,2,51.98669934,0\H,1,1.0 97789857,2,107.7010017,3,-40.00545194,0\H,1,1.096296401,2,110.9586047, 3,75.20147237,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-629.5458077\RM SD=4.726e-09\Dipole=0.4444027,-0.0795011,-0.209898\Quadrupole=11.43657 05,-4.3742704,-7.0623,-2.7539236,-2.8665138,1.3615528\PG=C01 [X(C10H15 N3O1)]\\@ The archive entry for this job was punched. IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 16 minutes 51.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 29.2 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 19:25:01 2020.