Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/93706/Gau-92400.inp" -scrdir="/scratch/webmo-1704971/93706/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 92401. 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 22-Jan-2024 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------------------------------------- C15H15O2N Z-imine o-vanilin p-toluidine conformer 2 --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 C 7 B10 8 A9 3 D8 0 N 11 B11 7 A10 8 D9 0 C 12 B12 11 A11 7 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 C 16 B20 15 A19 14 D18 0 H 21 B21 16 A20 15 D19 0 H 21 B22 16 A21 15 D20 0 H 21 B23 16 A22 15 D21 0 H 15 B24 14 A23 13 D22 0 H 14 B25 13 A24 18 D23 0 H 11 B26 7 A25 8 D24 0 H 6 B27 7 A26 8 D25 0 H 5 B28 6 A27 7 D26 0 H 4 B29 3 A28 8 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.41999 B2 1.37554 B3 1.38847 B4 1.40346 B5 1.38641 B6 1.41127 B7 1.41062 B8 1.36168 B9 0.97394 B10 1.48124 B11 1.27973 B12 1.40645 B13 1.40485 B14 1.39306 B15 1.40094 B16 1.40176 B17 1.3928 B18 1.08625 B19 1.08826 B20 1.51123 B21 1.09578 B22 1.09559 B23 1.09873 B24 1.08832 B25 1.08609 B26 1.0922 B27 1.08274 B28 1.08572 B29 1.08452 B30 1.09124 B31 1.09737 B32 1.09742 A1 118.16375 A2 126.34572 A3 119.19945 A4 120.67996 A5 120.96928 A6 120.37248 A7 119.12412 A8 106.78305 A9 117.70777 A10 131.21081 A11 124.90406 A12 121.9065 A13 120.36576 A14 121.59221 A15 117.57791 A16 121.51388 A17 120.66364 A18 119.38499 A19 121.23234 A20 111.50839 A21 111.47126 A22 111.56391 A23 119.04693 A24 119.25239 A25 113.66239 A26 119.16269 A27 119.99649 A28 120.73544 A29 106.10768 A30 111.18196 A31 111.20759 D1 0.94495 D2 -179.63019 D3 -0.45894 D4 0.17128 D5 0.08609 D6 -179.96297 D7 2.40478 D8 -176.28072 D9 -159.15685 D10 8.49269 D11 63.27011 D12 174.70825 D13 0.32377 D14 -0.59459 D15 -0.5999 D16 -178.61477 D17 -179.7543 D18 -178.8632 D19 -149.00355 D20 -28.38787 D21 91.32664 D22 -179.90335 D23 -178.47912 D24 22.62158 D25 -178.55756 D26 -179.60666 D27 179.93045 D28 179.53495 D29 -61.56059 D30 60.55473 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.419987 3 6 0 1.212677 0.000000 2.069232 4 6 0 2.465919 0.018444 1.471820 5 6 0 3.611253 0.007658 2.282860 6 6 0 3.499444 -0.011494 3.664621 7 6 0 2.234741 -0.024248 4.290761 8 6 0 1.092753 -0.027395 3.474479 9 8 0 -0.148775 -0.045810 4.033434 10 1 0 -0.787530 -0.075039 3.298790 11 6 0 2.035674 -0.139033 5.754067 12 7 0 2.794340 0.175724 6.735424 13 6 0 3.999043 0.892853 6.623545 14 6 0 4.034625 2.215764 6.152108 15 6 0 5.228632 2.933347 6.157336 16 6 0 6.423271 2.366928 6.620621 17 6 0 6.375469 1.048503 7.094338 18 6 0 5.184792 0.326279 7.118411 19 1 0 5.159235 -0.686917 7.509206 20 1 0 7.285600 0.580928 7.464942 21 6 0 7.708748 3.161100 6.646331 22 1 0 8.582162 2.516727 6.495812 23 1 0 7.720427 3.930551 5.866505 24 1 0 7.847801 3.673325 7.608364 25 1 0 5.231351 3.957311 5.788662 26 1 0 3.119463 2.674836 5.789711 27 1 0 1.083609 -0.596190 6.032410 28 1 0 4.391813 -0.032685 4.277442 29 1 0 4.592254 0.010817 1.817655 30 1 0 2.564970 0.038401 0.392017 31 1 0 -1.048368 -0.008509 -0.302758 32 1 0 0.487293 0.899749 -0.396515 33 1 0 0.502945 -0.890936 -0.396988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419987 0.000000 3 C 2.398397 1.375538 0.000000 4 C 2.871820 2.466532 1.388472 0.000000 5 C 4.272312 3.712917 2.408082 1.403457 0.000000 6 C 5.067119 4.157478 2.788315 2.424344 1.386410 7 C 4.837901 3.638131 2.445485 2.828727 2.434640 8 C 3.642371 2.327186 1.410621 2.428647 2.786400 9 O 4.036437 2.618079 2.390344 3.660959 4.147913 10 H 3.392322 2.038561 2.349101 3.732490 4.515334 11 C 6.105128 4.790360 3.778183 4.306687 3.814872 12 N 7.294186 6.007752 4.930100 5.276184 4.530002 13 C 7.788510 6.623183 5.413205 5.445671 4.446965 14 C 7.683504 6.601573 5.435336 5.403161 4.475048 15 C 8.593946 7.641046 6.437780 6.171167 5.117337 16 C 9.523307 8.596938 7.312166 6.905517 5.682409 17 C 9.595603 8.599083 7.280485 6.925194 5.645757 18 C 8.812508 7.711067 6.432601 6.274633 5.095105 19 H 9.136615 8.010502 6.755775 6.648422 5.494850 20 H 10.447143 9.484668 8.144419 7.711240 6.378357 21 C 10.657911 9.835244 8.552270 8.008690 6.765615 22 H 11.053642 10.283551 8.957558 8.300021 6.982431 23 H 10.462797 9.737851 8.498195 7.888453 6.716913 24 H 11.531197 10.647878 9.391494 8.943153 7.729583 25 H 8.748483 7.881159 6.756050 6.465092 5.524050 26 H 7.099757 5.998357 4.963118 5.111528 4.433249 27 H 6.157891 4.775363 4.009848 4.804949 4.562098 28 H 6.130709 5.239669 3.870938 3.403409 2.142256 29 H 4.938905 4.609452 3.388944 2.154289 1.085720 30 H 2.595038 2.763561 2.154813 1.084521 2.161236 31 H 1.091243 2.016681 3.277001 3.937013 5.328954 32 H 1.097373 2.084870 2.723167 2.860478 4.211176 33 H 1.097415 2.085215 2.716565 2.858791 4.201266 6 7 8 9 10 6 C 0.000000 7 C 1.411272 0.000000 8 C 2.414243 1.403732 0.000000 9 O 3.666975 2.397463 1.361676 0.000000 10 H 4.303024 3.181306 1.889074 0.973942 0.000000 11 C 2.554345 1.481239 2.469430 2.782281 3.742053 12 N 3.156272 2.515853 3.683805 4.001469 4.970224 13 C 3.134115 3.065243 4.382921 4.979374 5.907799 14 C 3.381521 3.423718 4.566844 5.206182 6.053295 15 C 4.227979 4.603787 5.750583 6.504064 7.308616 16 C 4.789947 5.356282 6.636672 7.463687 8.306227 17 C 4.599790 5.114339 6.493691 7.289199 8.183953 18 C 3.857869 4.101375 5.490729 6.172720 7.100647 19 H 4.241690 4.398884 5.766304 6.377067 7.312046 20 H 5.397071 5.996069 7.392240 8.212063 9.108378 21 C 6.055921 6.757211 7.999908 8.879875 9.688414 22 H 6.343624 7.183910 8.467128 9.426515 10.233735 23 H 6.180996 6.943786 8.081658 9.005329 9.747987 24 H 6.931032 7.495664 8.741568 9.516161 10.353337 25 H 4.823118 5.203479 6.193651 6.931924 7.660694 26 H 3.446268 3.211641 4.095107 4.600848 5.388051 27 H 3.432864 2.164616 2.620424 2.411969 3.353422 28 H 1.082737 2.157130 3.395375 4.547159 5.271161 29 H 2.146162 3.416921 3.872083 5.233569 5.580609 30 H 3.403773 3.913207 3.416625 4.542183 4.438632 31 H 6.035123 5.646191 4.341921 4.428682 3.611594 32 H 5.137728 5.087033 4.026260 4.574179 4.028729 33 H 5.123387 5.072007 4.010216 4.557150 3.998723 11 12 13 14 15 11 C 0.000000 12 N 1.279729 0.000000 13 C 2.382352 1.406450 0.000000 14 C 3.114372 2.457708 1.404853 0.000000 15 C 4.449396 3.723500 2.427520 1.393056 0.000000 16 C 5.126574 4.240719 2.837214 2.438848 1.400937 17 C 4.694719 3.703383 2.427606 2.780260 2.397049 18 C 3.463364 2.425615 1.404243 2.413872 2.778919 19 H 3.624544 2.633556 2.150840 3.395883 3.865059 20 H 5.568407 4.568130 3.406861 3.868470 3.387451 21 C 6.623503 5.750810 4.348261 3.825846 2.538102 22 H 7.103503 6.247928 4.863976 4.570427 3.396219 23 H 6.992180 6.254605 4.863067 4.075193 2.699637 24 H 7.193978 6.207472 4.849106 4.334221 3.084331 25 H 5.195535 4.597367 3.406834 2.144116 1.088316 26 H 3.015581 2.691773 2.155088 1.086094 2.156518 27 H 1.092197 2.004165 3.326626 4.077978 5.445590 28 H 2.782647 2.938882 2.552467 2.949148 3.609932 29 H 4.696158 5.238716 4.922039 4.894918 5.270578 30 H 5.391032 6.349038 6.451248 6.330833 6.979592 31 H 6.798050 8.020995 8.617569 8.511728 9.475657 32 H 6.426991 7.530686 7.849438 7.563063 8.340790 33 H 6.383580 7.567004 8.043164 8.063188 8.939599 16 17 18 19 20 16 C 0.000000 17 C 1.401763 0.000000 18 C 2.438416 1.392802 0.000000 19 H 3.422476 2.159403 1.086251 0.000000 20 H 2.155525 1.088261 2.144371 2.476049 0.000000 21 C 1.511232 2.537994 3.824843 4.695935 2.739793 22 H 2.167679 2.717244 4.089965 4.796533 2.523411 23 H 2.167077 3.409207 4.581211 5.529845 3.736850 24 H 2.170621 3.053142 4.305158 5.123468 3.146357 25 H 2.154564 3.387471 3.867143 4.953214 4.292996 26 H 3.420580 3.866340 3.398050 4.291703 4.954548 27 H 6.134985 5.642383 4.341664 4.335883 6.473210 28 H 3.921154 3.610923 2.971326 3.385447 4.348641 29 H 5.654411 5.665690 5.343092 5.762122 6.282594 30 H 7.687915 7.775688 7.224315 7.609907 8.520854 31 H 10.459506 10.533170 9.697326 10.001068 11.407876 32 H 9.307451 9.529199 8.880849 9.319065 10.398131 33 H 9.742216 9.714316 8.937703 9.177721 10.487170 21 22 23 24 25 21 C 0.000000 22 H 1.095776 0.000000 23 H 1.095591 1.771303 0.000000 24 H 1.098735 1.764874 1.765350 0.000000 25 H 2.739899 3.715277 2.490437 3.199652 0.000000 26 H 4.693803 5.510414 4.769863 5.163493 2.470793 27 H 7.641112 8.132238 8.035313 8.152710 6.164215 28 H 5.178219 5.383279 5.414059 6.064108 4.348411 29 H 6.553849 6.639587 6.445384 7.585833 5.634905 30 H 8.679064 8.922165 8.467443 9.653841 7.182703 31 H 11.619955 12.055891 11.422250 12.461284 9.605624 32 H 10.337543 10.753869 10.036404 11.222651 8.373242 33 H 10.860522 11.153323 10.703744 11.784102 9.172000 26 27 28 29 30 26 H 0.000000 27 H 3.860468 0.000000 28 H 3.352089 3.787038 0.000000 29 H 5.004332 5.517536 2.468324 0.000000 30 H 6.032691 5.866104 4.294059 2.478525 0.000000 31 H 7.854256 6.710071 7.111567 6.026039 3.679827 32 H 6.953319 6.627556 6.161216 4.747995 2.383368 33 H 7.605008 6.462291 6.140862 4.737114 2.395442 31 32 33 31 H 0.000000 32 H 1.786611 0.000000 33 H 1.787213 1.790754 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.345917 -1.274082 0.329262 2 8 0 4.414066 -0.207431 0.430619 3 6 0 3.133148 -0.418967 -0.023921 4 6 0 2.636776 -1.596269 -0.567455 5 6 0 1.300057 -1.643973 -0.992423 6 6 0 0.477263 -0.535413 -0.865002 7 6 0 0.961331 0.668250 -0.309517 8 6 0 2.302881 0.714564 0.101045 9 8 0 2.816225 1.856216 0.637022 10 1 0 3.756473 1.682072 0.821877 11 6 0 0.172271 1.919111 -0.227061 12 7 0 -1.091246 2.117677 -0.184599 13 6 0 -2.060047 1.108543 -0.039083 14 6 0 -2.131756 0.308754 1.113656 15 6 0 -3.169989 -0.606391 1.272361 16 6 0 -4.163731 -0.765183 0.297740 17 6 0 -4.086111 0.041923 -0.845717 18 6 0 -3.068205 0.978649 -1.007919 19 1 0 -3.033988 1.612548 -1.889362 20 1 0 -4.845072 -0.054208 -1.619700 21 6 0 -5.300496 -1.742298 0.489662 22 1 0 -5.644016 -2.151891 -0.466870 23 1 0 -5.004040 -2.582091 1.127769 24 1 0 -6.167685 -1.264439 0.965952 25 1 0 -3.205521 -1.213966 2.174592 26 1 0 -1.372346 0.416683 1.882583 27 1 0 0.783778 2.824069 -0.229012 28 1 0 -0.548253 -0.582809 -1.209081 29 1 0 0.912951 -2.560080 -1.427952 30 1 0 3.270190 -2.470911 -0.667322 31 1 0 6.285920 -0.894282 0.732942 32 1 0 5.020489 -2.142056 0.916582 33 1 0 5.491648 -1.575965 -0.715702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9972795 0.1969801 0.1784844 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 0.5484671660D+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 **** 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 0.3047524880D+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 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+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 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 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 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 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 **** 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 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 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 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 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 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 **** 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 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 **** 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 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 31 0 S 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 **** 32 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 **** 33 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 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1214.9747466248 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.62D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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) = -785.799493491 A.U. after 15 cycles NFock= 15 Conv=0.60D-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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19919 -19.18260 -14.32327 -10.25752 -10.25649 Alpha occ. eigenvalues -- -10.25510 -10.22909 -10.20869 -10.20072 -10.19920 Alpha occ. eigenvalues -- -10.19071 -10.18950 -10.18267 -10.17686 -10.17666 Alpha occ. eigenvalues -- -10.17602 -10.17527 -10.17434 -1.08952 -1.05728 Alpha occ. eigenvalues -- -0.92122 -0.85510 -0.83569 -0.77248 -0.75985 Alpha occ. eigenvalues -- -0.74834 -0.73156 -0.70881 -0.68376 -0.63756 Alpha occ. eigenvalues -- -0.61562 -0.59735 -0.59213 -0.56165 -0.55020 Alpha occ. eigenvalues -- -0.52865 -0.50115 -0.48633 -0.48511 -0.46085 Alpha occ. eigenvalues -- -0.45832 -0.45399 -0.44576 -0.43483 -0.42019 Alpha occ. eigenvalues -- -0.41501 -0.40834 -0.40627 -0.40038 -0.38605 Alpha occ. eigenvalues -- -0.38068 -0.35978 -0.35528 -0.35291 -0.34751 Alpha occ. eigenvalues -- -0.34400 -0.33471 -0.32922 -0.30577 -0.27047 Alpha occ. eigenvalues -- -0.24279 -0.23496 -0.21495 -0.19700 Alpha virt. eigenvalues -- -0.04246 0.00505 0.01643 0.01930 0.05352 Alpha virt. eigenvalues -- 0.06830 0.08681 0.10809 0.11689 0.13089 Alpha virt. eigenvalues -- 0.13461 0.14240 0.14483 0.15261 0.15467 Alpha virt. eigenvalues -- 0.16229 0.17345 0.17977 0.18322 0.18908 Alpha virt. eigenvalues -- 0.19150 0.20606 0.20999 0.21483 0.24132 Alpha virt. eigenvalues -- 0.24744 0.26751 0.27864 0.31128 0.32051 Alpha virt. eigenvalues -- 0.33948 0.34279 0.34615 0.36163 0.37529 Alpha virt. eigenvalues -- 0.39386 0.43180 0.48402 0.48737 0.49325 Alpha virt. eigenvalues -- 0.50118 0.51122 0.51386 0.52457 0.53355 Alpha virt. eigenvalues -- 0.53677 0.54087 0.55099 0.56168 0.56436 Alpha virt. eigenvalues -- 0.57424 0.58420 0.59028 0.60411 0.60631 Alpha virt. eigenvalues -- 0.61050 0.61168 0.61826 0.62663 0.63552 Alpha virt. eigenvalues -- 0.64028 0.65060 0.65298 0.65893 0.67155 Alpha virt. eigenvalues -- 0.69580 0.70833 0.71090 0.71789 0.73417 Alpha virt. eigenvalues -- 0.74471 0.74700 0.75809 0.79328 0.79824 Alpha virt. eigenvalues -- 0.81138 0.81542 0.82749 0.84248 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-0.00617 208 4YY -0.00936 209 4ZZ 0.00278 210 4XY 0.00627 211 4XZ 0.00735 212 4YZ 0.00899 213 16 C 1S 1.99190 214 2S 0.71131 215 2PX 0.69076 216 2PY 0.65790 217 2PZ 0.72287 218 3S 0.45097 219 3PX 0.18223 220 3PY 0.24771 221 3PZ 0.15982 222 4XX -0.00491 223 4YY -0.01039 224 4ZZ -0.00406 225 4XY 0.00726 226 4XZ 0.00964 227 4YZ 0.00840 228 17 C 1S 1.99191 229 2S 0.70871 230 2PX 0.69294 231 2PY 0.67050 232 2PZ 0.71295 233 3S 0.53759 234 3PX 0.29392 235 3PY 0.30382 236 3PZ 0.26760 237 4XX -0.00262 238 4YY -0.01064 239 4ZZ 0.00007 240 4XY 0.00563 241 4XZ 0.01102 242 4YZ 0.00637 243 18 C 1S 1.99193 244 2S 0.70722 245 2PX 0.69634 246 2PY 0.67935 247 2PZ 0.71035 248 3S 0.52727 249 3PX 0.26793 250 3PY 0.30363 251 3PZ 0.25900 252 4XX -0.00621 253 4YY -0.00812 254 4ZZ 0.00152 255 4XY 0.00574 256 4XZ 0.00754 257 4YZ 0.00851 258 19 H 1S 0.53146 259 2S 0.33873 260 20 H 1S 0.53404 261 2S 0.34717 262 21 C 1S 1.99187 263 2S 0.67659 264 2PX 0.70808 265 2PY 0.70718 266 2PZ 0.72077 267 3S 0.64219 268 3PX 0.34437 269 3PY 0.34145 270 3PZ 0.36741 271 4XX 0.00089 272 4YY 0.00016 273 4ZZ 0.00382 274 4XY 0.00870 275 4XZ 0.00677 276 4YZ 0.00887 277 22 H 1S 0.52610 278 2S 0.32124 279 23 H 1S 0.52633 280 2S 0.32156 281 24 H 1S 0.52341 282 2S 0.31396 283 25 H 1S 0.53405 284 2S 0.34744 285 26 H 1S 0.53218 286 2S 0.33746 287 27 H 1S 0.53309 288 2S 0.30369 289 28 H 1S 0.53023 290 2S 0.30997 291 29 H 1S 0.53279 292 2S 0.33383 293 30 H 1S 0.53212 294 2S 0.33031 295 31 H 1S 0.53096 296 2S 0.29498 297 32 H 1S 0.53084 298 2S 0.30868 299 33 H 1S 0.53073 300 2S 0.30899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.885123 0.246006 -0.040129 -0.004300 0.000156 0.000008 2 O 0.246006 8.267019 0.241342 -0.067476 0.003591 0.000179 3 C -0.040129 0.241342 4.794922 0.458544 0.006747 -0.053910 4 C -0.004300 -0.067476 0.458544 5.094388 0.485011 -0.028367 5 C 0.000156 0.003591 0.006747 0.485011 4.890454 0.529396 6 C 0.000008 0.000179 -0.053910 -0.028367 0.529396 4.990810 7 C -0.000096 0.003307 -0.037482 -0.039609 -0.015629 0.525913 8 C 0.004324 -0.048713 0.399278 -0.035110 -0.044778 -0.038271 9 O 0.000316 -0.012979 -0.071898 0.005221 -0.000209 0.004041 10 H -0.001426 0.031973 -0.015708 0.001568 -0.000125 -0.000058 11 C 0.000002 -0.000051 0.009502 -0.000331 0.006452 -0.063857 12 N -0.000000 0.000000 -0.000172 0.000005 0.000101 -0.009512 13 C 0.000000 0.000000 -0.000002 -0.000005 0.000136 0.000547 14 C 0.000000 -0.000000 0.000007 0.000001 0.000057 0.000905 15 C -0.000000 -0.000000 0.000000 0.000000 -0.000063 -0.000135 16 C -0.000000 0.000000 -0.000000 -0.000000 -0.000007 0.000069 17 C 0.000000 -0.000000 -0.000000 0.000000 0.000003 -0.000279 18 C 0.000000 -0.000000 0.000000 0.000001 0.000056 -0.003091 19 H 0.000000 -0.000000 0.000000 0.000000 0.000003 0.000022 20 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000003 21 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000006 26 H 0.000000 -0.000000 0.000009 -0.000001 -0.000040 0.000015 27 H -0.000000 0.000005 0.000216 -0.000047 -0.000070 0.003576 28 H -0.000000 0.000001 0.000227 0.005147 -0.039908 0.353752 29 H -0.000008 -0.000045 0.003287 -0.040666 0.359338 -0.035677 30 H 0.006022 -0.007054 -0.045413 0.353567 -0.035188 0.004329 31 H 0.385943 -0.032560 0.003125 0.000119 -0.000000 0.000000 32 H 0.366689 -0.035482 -0.004146 0.004750 -0.000097 -0.000008 33 H 0.366259 -0.035630 -0.003983 0.005061 -0.000111 -0.000005 7 8 9 10 11 12 1 C -0.000096 0.004324 0.000316 -0.001426 0.000002 -0.000000 2 O 0.003307 -0.048713 -0.012979 0.031973 -0.000051 0.000000 3 C -0.037482 0.399278 -0.071898 -0.015708 0.009502 -0.000172 4 C -0.039609 -0.035110 0.005221 0.001568 -0.000331 0.000005 5 C -0.015629 -0.044778 -0.000209 -0.000125 0.006452 0.000101 6 C 0.525913 -0.038271 0.004041 -0.000058 -0.063857 -0.009512 7 C 4.945374 0.482580 -0.067967 0.005208 0.273642 -0.042572 8 C 0.482580 4.791148 0.313316 -0.035074 -0.026082 0.004420 9 O -0.067967 0.313316 8.230519 0.244354 -0.004003 0.000190 10 H 0.005208 -0.035074 0.244354 0.339494 -0.000060 0.000005 11 C 0.273642 -0.026082 -0.004003 -0.000060 4.934494 0.558599 12 N -0.042572 0.004420 0.000190 0.000005 0.558599 6.843894 13 C -0.012812 0.000176 -0.000004 0.000000 -0.058346 0.258452 14 C 0.000715 -0.000396 -0.000000 0.000000 -0.004556 -0.065183 15 C -0.000103 0.000001 0.000000 0.000000 0.000013 0.005404 16 C 0.000011 0.000000 -0.000000 0.000000 0.000016 0.000401 17 C -0.000001 0.000000 -0.000000 0.000000 -0.000135 0.004817 18 C 0.001062 -0.000026 0.000000 -0.000000 0.001477 -0.062844 19 H 0.000009 -0.000002 0.000000 -0.000000 0.001193 -0.002822 20 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000106 21 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 22 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 24 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 H -0.000001 -0.000000 -0.000000 -0.000000 -0.000003 -0.000112 26 H 0.001890 -0.000114 -0.000005 -0.000000 0.004337 -0.007763 27 H -0.078572 -0.006029 0.008468 -0.000128 0.376223 -0.053172 28 H -0.040162 0.005352 -0.000045 0.000005 -0.010466 -0.000570 29 H 0.003655 0.000929 0.000001 0.000000 -0.000145 0.000004 30 H 0.000702 0.002947 -0.000047 -0.000011 0.000010 0.000000 31 H 0.000004 0.000044 0.000010 -0.000157 -0.000000 0.000000 32 H 0.000000 -0.000264 -0.000022 0.000127 0.000000 0.000000 33 H -0.000007 -0.000212 -0.000019 0.000109 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 2 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 C -0.000002 0.000007 0.000000 -0.000000 -0.000000 0.000000 4 C -0.000005 0.000001 0.000000 -0.000000 0.000000 0.000001 5 C 0.000136 0.000057 -0.000063 -0.000007 0.000003 0.000056 6 C 0.000547 0.000905 -0.000135 0.000069 -0.000279 -0.003091 7 C -0.012812 0.000715 -0.000103 0.000011 -0.000001 0.001062 8 C 0.000176 -0.000396 0.000001 0.000000 0.000000 -0.000026 9 O -0.000004 -0.000000 0.000000 -0.000000 -0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.058346 -0.004556 0.000013 0.000016 -0.000135 0.001477 12 N 0.258452 -0.065183 0.005404 0.000401 0.004817 -0.062844 13 C 4.659576 0.517786 -0.012358 -0.029009 -0.016229 0.523003 14 C 0.517786 5.008738 0.487663 -0.027332 -0.050701 -0.051962 15 C -0.012358 0.487663 4.978191 0.551231 -0.021735 -0.050008 16 C -0.029009 -0.027332 0.551231 4.621002 0.546037 -0.027121 17 C -0.016229 -0.050701 -0.021735 0.546037 4.979383 0.494245 18 C 0.523003 -0.051962 -0.050008 -0.027121 0.494245 5.002240 19 H -0.042015 0.006595 0.000419 0.003926 -0.041225 0.349589 20 H 0.003799 0.000523 0.006228 -0.046301 0.353479 -0.043229 21 C 0.000270 0.007366 -0.062258 0.353043 -0.063896 0.007015 22 H -0.000000 -0.000155 0.002693 -0.028054 -0.002978 0.000108 23 H 0.000007 0.000117 -0.002836 -0.028329 0.002936 -0.000167 24 H 0.000061 -0.000192 -0.001556 -0.026611 -0.001722 -0.000154 25 H 0.003643 -0.042338 0.351322 -0.045294 0.006177 0.000633 26 H -0.041353 0.351953 -0.040467 0.003683 0.000558 0.005943 27 H 0.006145 -0.000104 0.000007 0.000000 0.000003 -0.000327 28 H 0.007116 -0.000790 -0.000605 0.000040 0.001025 0.005556 29 H 0.000010 -0.000008 0.000002 0.000000 -0.000001 -0.000005 30 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 31 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 2 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 5 C 0.000003 -0.000000 -0.000000 0.000000 0.000000 -0.000000 6 C 0.000022 -0.000003 0.000000 -0.000000 -0.000000 0.000000 7 C 0.000009 0.000000 0.000000 -0.000000 -0.000000 0.000000 8 C -0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 9 O 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 11 C 0.001193 0.000001 -0.000000 0.000000 0.000000 -0.000000 12 N -0.002822 -0.000106 0.000001 -0.000000 -0.000000 0.000000 13 C -0.042015 0.003799 0.000270 -0.000000 0.000007 0.000061 14 C 0.006595 0.000523 0.007366 -0.000155 0.000117 -0.000192 15 C 0.000419 0.006228 -0.062258 0.002693 -0.002836 -0.001556 16 C 0.003926 -0.046301 0.353043 -0.028054 -0.028329 -0.026611 17 C -0.041225 0.353479 -0.063896 -0.002978 0.002936 -0.001722 18 C 0.349589 -0.043229 0.007015 0.000108 -0.000167 -0.000154 19 H 0.600736 -0.005933 -0.000168 -0.000003 0.000003 0.000000 20 H -0.005933 0.616860 -0.009443 0.004850 0.000024 0.000631 21 C -0.000168 -0.009443 5.217802 0.363755 0.363678 0.361900 22 H -0.000003 0.004850 0.363755 0.566857 -0.027443 -0.032337 23 H 0.000003 0.000024 0.363678 -0.027443 0.566212 -0.031791 24 H 0.000000 0.000631 0.361900 -0.032337 -0.031791 0.568672 25 H 0.000020 -0.000201 -0.009784 0.000038 0.005483 0.000458 26 H -0.000177 0.000018 -0.000170 0.000003 -0.000006 0.000001 27 H -0.000052 -0.000000 0.000000 -0.000000 -0.000000 0.000000 28 H 0.000077 0.000005 -0.000003 0.000000 -0.000000 0.000000 29 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 31 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 32 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 -0.000000 -0.000000 -0.000008 0.006022 2 O -0.000000 -0.000000 0.000005 0.000001 -0.000045 -0.007054 3 C 0.000000 0.000009 0.000216 0.000227 0.003287 -0.045413 4 C -0.000000 -0.000001 -0.000047 0.005147 -0.040666 0.353567 5 C 0.000001 -0.000040 -0.000070 -0.039908 0.359338 -0.035188 6 C 0.000006 0.000015 0.003576 0.353752 -0.035677 0.004329 7 C -0.000001 0.001890 -0.078572 -0.040162 0.003655 0.000702 8 C -0.000000 -0.000114 -0.006029 0.005352 0.000929 0.002947 9 O -0.000000 -0.000005 0.008468 -0.000045 0.000001 -0.000047 10 H -0.000000 -0.000000 -0.000128 0.000005 0.000000 -0.000011 11 C -0.000003 0.004337 0.376223 -0.010466 -0.000145 0.000010 12 N -0.000112 -0.007763 -0.053172 -0.000570 0.000004 0.000000 13 C 0.003643 -0.041353 0.006145 0.007116 0.000010 0.000000 14 C -0.042338 0.351953 -0.000104 -0.000790 -0.000008 0.000000 15 C 0.351322 -0.040467 0.000007 -0.000605 0.000002 0.000000 16 C -0.045294 0.003683 0.000000 0.000040 0.000000 -0.000000 17 C 0.006177 0.000558 0.000003 0.001025 -0.000001 0.000000 18 C 0.000633 0.005943 -0.000327 0.005556 -0.000005 0.000000 19 H 0.000020 -0.000177 -0.000052 0.000077 -0.000000 -0.000000 20 H -0.000201 0.000018 -0.000000 0.000005 -0.000000 0.000000 21 C -0.009784 -0.000170 0.000000 -0.000003 0.000000 0.000000 22 H 0.000038 0.000003 -0.000000 0.000000 -0.000000 0.000000 23 H 0.005483 -0.000006 -0.000000 -0.000000 0.000000 0.000000 24 H 0.000458 0.000001 0.000000 0.000000 0.000000 -0.000000 25 H 0.617127 -0.005686 -0.000000 0.000001 -0.000000 0.000000 26 H -0.005686 0.597130 -0.000162 0.000050 -0.000001 0.000000 27 H -0.000000 -0.000162 0.580877 -0.000076 0.000003 0.000000 28 H 0.000001 0.000050 -0.000076 0.559983 -0.005342 -0.000172 29 H -0.000000 -0.000001 0.000003 -0.005342 0.586439 -0.005157 30 H 0.000000 0.000000 0.000000 -0.000172 -0.005157 0.585173 31 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000064 32 H -0.000000 0.000000 -0.000000 0.000000 0.000003 0.001400 33 H 0.000000 -0.000000 0.000000 -0.000000 0.000002 0.001386 31 32 33 1 C 0.385943 0.366689 0.366259 2 O -0.032560 -0.035482 -0.035630 3 C 0.003125 -0.004146 -0.003983 4 C 0.000119 0.004750 0.005061 5 C -0.000000 -0.000097 -0.000111 6 C 0.000000 -0.000008 -0.000005 7 C 0.000004 0.000000 -0.000007 8 C 0.000044 -0.000264 -0.000212 9 O 0.000010 -0.000022 -0.000019 10 H -0.000157 0.000127 0.000109 11 C -0.000000 0.000000 -0.000000 12 N 0.000000 0.000000 -0.000000 13 C -0.000000 -0.000000 0.000000 14 C 0.000000 0.000000 -0.000000 15 C 0.000000 0.000000 -0.000000 16 C 0.000000 -0.000000 0.000000 17 C 0.000000 -0.000000 0.000000 18 C -0.000000 0.000000 -0.000000 19 H -0.000000 0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 21 C -0.000000 -0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 24 H 0.000000 -0.000000 0.000000 25 H -0.000000 -0.000000 0.000000 26 H -0.000000 0.000000 -0.000000 27 H -0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 29 H -0.000000 0.000003 0.000002 30 H -0.000064 0.001400 0.001386 31 H 0.530966 -0.030860 -0.030626 32 H -0.030860 0.585213 -0.047775 33 H -0.030626 -0.047775 0.585275 Mulliken charges: 1 1 C -0.214890 2 O -0.553432 3 C 0.355638 4 C -0.197472 5 C -0.145277 6 C -0.180394 7 C 0.090938 8 C 0.230557 9 O -0.649239 10 H 0.429904 11 C 0.002076 12 N -0.431462 13 C 0.231409 14 C -0.138708 15 C -0.191049 16 C 0.178601 17 C -0.189761 18 C -0.151992 19 H 0.129806 20 H 0.118798 21 C -0.529108 22 H 0.152666 23 H 0.152111 24 H 0.162639 25 H 0.118513 26 H 0.130356 27 H 0.163215 28 H 0.159802 29 H 0.133382 30 H 0.137570 31 H 0.174056 32 H 0.160472 33 H 0.160277 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.279914 2 O -0.553432 3 C 0.355638 4 C -0.059902 5 C -0.011895 6 C -0.020593 7 C 0.090938 8 C 0.230557 9 O -0.219335 11 C 0.165291 12 N -0.431462 13 C 0.231409 14 C -0.008352 15 C -0.072536 16 C 0.178601 17 C -0.070963 18 C -0.022185 21 C -0.061692 Electronic spatial extent (au): = 6076.9414 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9979 Y= -3.5742 Z= -0.1201 Tot= 5.3640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.5110 YY= -105.6719 ZZ= -102.7897 XY= -1.0331 XZ= 3.2002 YZ= -0.6861 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.4799 YY= -9.6811 ZZ= -6.7988 XY= -1.0331 XZ= 3.2002 YZ= -0.6861 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 150.4383 YYY= -20.1219 ZZZ= 9.1450 XYY= 36.7778 XXY= -44.6972 XXZ= 5.7806 XZZ= 3.1860 YZZ= 0.8718 YYZ= -2.0623 XYZ= 7.1754 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5626.5083 YYYY= -1156.1671 ZZZZ= -444.9910 XXXY= -60.2161 XXXZ= 133.9101 YYYX= 17.7666 YYYZ= 9.3108 ZZZX= 33.1298 ZZZY= -5.4828 XXYY= -1209.1126 XXZZ= -1133.2291 YYZZ= -255.0793 XXYZ= -9.3529 YYXZ= 5.6030 ZZXY= 10.2019 N-N= 1.214974746625D+03 E-N=-4.256475864394D+03 KE= 7.783913588699D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.199187 29.023221 2 O -19.182596 29.024170 3 O -14.323270 21.959784 4 O -10.257516 15.884418 5 O -10.256493 15.882526 6 O -10.255095 15.885902 7 O -10.229091 15.881589 8 O -10.208691 15.883310 9 O -10.200725 15.879752 10 O -10.199199 15.880466 11 O -10.190713 15.877977 12 O -10.189495 15.883514 13 O -10.182672 15.880853 14 O -10.176857 15.879581 15 O -10.176663 15.878712 16 O -10.176017 15.882107 17 O -10.175273 15.882712 18 O -10.174342 15.881636 19 O -1.089515 2.444192 20 O -1.057282 2.628453 21 O -0.921217 1.894834 22 O -0.855100 1.587199 23 O -0.835694 1.539276 24 O -0.772481 1.654665 25 O -0.759848 1.684183 26 O -0.748337 1.636836 27 O -0.731560 1.593345 28 O -0.708814 1.651321 29 O -0.683762 1.553657 30 O -0.637558 1.593353 31 O -0.615624 1.702034 32 O -0.597353 1.462926 33 O -0.592126 1.586396 34 O -0.561655 1.573090 35 O -0.550196 1.529844 36 O -0.528654 1.467068 37 O -0.501145 1.491654 38 O -0.486333 1.347856 39 O -0.485106 1.333819 40 O -0.460851 1.498105 41 O -0.458320 1.292519 42 O -0.453986 1.343366 43 O -0.445759 1.414505 44 O -0.434827 1.394625 45 O -0.420194 1.331944 46 O -0.415009 1.389608 47 O -0.408337 1.031902 48 O -0.406271 1.224736 49 O -0.400379 1.712826 50 O -0.386047 1.534135 51 O -0.380678 1.168585 52 O -0.359780 1.785576 53 O -0.355278 1.623642 54 O -0.352912 1.830846 55 O -0.347511 1.602875 56 O -0.343998 1.454137 57 O -0.334707 1.343418 58 O -0.329219 1.376815 59 O -0.305768 1.412239 60 O -0.270465 1.478793 61 O -0.242786 1.292112 62 O -0.234959 1.292563 63 O -0.214947 1.681744 64 O -0.196996 1.495839 65 V -0.042457 1.559633 66 V 0.005054 1.417744 67 V 0.016432 1.489891 68 V 0.019296 1.495988 69 V 0.053525 1.685749 70 V 0.068300 1.754333 71 V 0.086814 0.998865 72 V 0.108087 0.987953 73 V 0.116891 1.170156 74 V 0.130892 1.079942 75 V 0.134613 1.564678 76 V 0.142401 1.164237 77 V 0.144831 0.955530 78 V 0.152613 1.075892 79 V 0.154672 1.331442 80 V 0.162289 1.398460 81 V 0.173447 1.339843 82 V 0.179769 0.989960 83 V 0.183223 1.383333 84 V 0.189078 1.372320 85 V 0.191500 1.439448 86 V 0.206060 1.240110 87 V 0.209991 1.445813 88 V 0.214826 1.995144 89 V 0.241322 1.699214 90 V 0.247439 2.223950 91 V 0.267510 2.028983 92 V 0.278638 2.321306 93 V 0.311281 1.576750 94 V 0.320507 1.867869 95 V 0.339476 1.728379 96 V 0.342787 1.782510 97 V 0.346145 2.112059 98 V 0.361635 1.911011 99 V 0.375291 2.029181 100 V 0.393858 2.209192 101 V 0.431802 1.898073 102 V 0.484021 2.121939 103 V 0.487372 1.953829 104 V 0.493247 2.254096 105 V 0.501183 2.075407 106 V 0.511216 2.319383 107 V 0.513863 1.914796 108 V 0.524566 2.084223 109 V 0.533551 1.720168 110 V 0.536766 1.920600 111 V 0.540874 1.853526 112 V 0.550990 2.189988 113 V 0.561683 1.934893 114 V 0.564363 1.970340 115 V 0.574239 2.107706 116 V 0.584199 2.244663 117 V 0.590285 2.249767 118 V 0.604106 2.076524 119 V 0.606305 2.273342 120 V 0.610499 2.252097 121 V 0.611682 2.250969 122 V 0.618264 2.174828 123 V 0.626630 2.389763 124 V 0.635524 2.209810 125 V 0.640279 2.373635 126 V 0.650596 2.263105 127 V 0.652976 2.351908 128 V 0.658929 2.422327 129 V 0.671548 2.347690 130 V 0.695796 2.271784 131 V 0.708334 2.349112 132 V 0.710905 2.384836 133 V 0.717888 2.429984 134 V 0.734172 2.271845 135 V 0.744707 2.735513 136 V 0.746998 2.177275 137 V 0.758090 2.361344 138 V 0.793285 2.389093 139 V 0.798240 2.445223 140 V 0.811383 2.649955 141 V 0.815425 2.757569 142 V 0.827491 2.686942 143 V 0.842481 2.715356 144 V 0.844718 2.571771 145 V 0.852088 2.754453 146 V 0.860074 2.605416 147 V 0.865619 2.495681 148 V 0.870363 2.578897 149 V 0.876670 2.609294 150 V 0.881942 2.552856 151 V 0.894808 2.549808 152 V 0.898412 2.771076 153 V 0.913175 2.510271 154 V 0.914497 2.567565 155 V 0.922132 2.584884 156 V 0.927990 2.705670 157 V 0.947723 2.670181 158 V 0.961424 2.570911 159 V 0.964333 2.615491 160 V 0.968806 2.577427 161 V 0.988887 2.563358 162 V 0.995019 2.739266 163 V 1.009307 2.515956 164 V 1.027065 2.486064 165 V 1.035855 2.589534 166 V 1.054708 3.345867 167 V 1.062970 2.606797 168 V 1.072174 2.494220 169 V 1.084155 2.500233 170 V 1.087864 2.786093 171 V 1.123266 2.440978 172 V 1.141397 2.460555 173 V 1.161669 2.402617 174 V 1.171077 2.385876 175 V 1.197597 2.489487 176 V 1.204527 2.421692 177 V 1.210960 2.424399 178 V 1.230157 2.415109 179 V 1.249203 2.643051 180 V 1.274831 2.488741 181 V 1.283317 2.488383 182 V 1.299787 2.473088 183 V 1.329074 2.796327 184 V 1.338470 2.592178 185 V 1.368118 2.707218 186 V 1.377353 2.670715 187 V 1.397476 2.623197 188 V 1.410828 2.566919 189 V 1.420941 2.680468 190 V 1.450457 2.703914 191 V 1.464817 2.636796 192 V 1.466386 2.644044 193 V 1.470495 2.715082 194 V 1.471788 2.668474 195 V 1.483916 2.625443 196 V 1.499965 2.740847 197 V 1.503529 2.689099 198 V 1.507382 2.802441 199 V 1.529758 2.708081 200 V 1.547273 2.747180 201 V 1.619305 2.793691 202 V 1.632593 2.820510 203 V 1.666988 2.957076 204 V 1.726204 2.830232 205 V 1.743542 2.975974 206 V 1.753747 3.124535 207 V 1.763739 3.164165 208 V 1.785267 3.044876 209 V 1.811039 3.180191 210 V 1.820535 3.101679 211 V 1.825156 3.184068 212 V 1.841987 3.370035 213 V 1.851839 3.210282 214 V 1.875561 3.265482 215 V 1.882930 3.213370 216 V 1.899892 3.092367 217 V 1.917524 3.133491 218 V 1.920238 3.299235 219 V 1.928496 3.235072 220 V 1.940656 3.381238 221 V 1.948646 3.335391 222 V 1.977221 3.372388 223 V 1.984428 3.377838 224 V 1.997409 3.443857 225 V 2.007034 3.401576 226 V 2.025004 3.628958 227 V 2.049344 3.527988 228 V 2.063614 3.584907 229 V 2.069983 3.479266 230 V 2.083381 3.692826 231 V 2.103694 3.527332 232 V 2.123940 3.481773 233 V 2.138052 3.503802 234 V 2.148317 3.493761 235 V 2.169856 3.444943 236 V 2.174185 3.494885 237 V 2.208356 3.531342 238 V 2.220844 3.646628 239 V 2.234224 3.523080 240 V 2.239061 3.587074 241 V 2.254000 3.510761 242 V 2.271869 3.582834 243 V 2.284771 3.736963 244 V 2.295510 3.690432 245 V 2.324882 3.606398 246 V 2.325264 3.786040 247 V 2.333119 3.637201 248 V 2.344484 3.723380 249 V 2.358888 3.769148 250 V 2.377260 3.850206 251 V 2.387642 3.845987 252 V 2.423311 3.742813 253 V 2.436064 3.724946 254 V 2.468653 3.892932 255 V 2.501457 3.917034 256 V 2.507112 3.954411 257 V 2.542586 4.186241 258 V 2.579410 4.193371 259 V 2.610418 4.019545 260 V 2.622833 4.230423 261 V 2.633645 4.040475 262 V 2.662157 4.036182 263 V 2.668428 4.115539 264 V 2.676428 4.336391 265 V 2.686100 4.541758 266 V 2.699243 4.328005 267 V 2.754063 4.543761 268 V 2.779978 4.561851 269 V 2.809878 4.602887 270 V 2.813009 4.613595 271 V 2.820596 4.568432 272 V 2.847347 4.596695 273 V 2.878000 4.534604 274 V 2.901707 4.636696 275 V 2.926723 4.643886 276 V 3.013470 4.883618 277 V 3.052209 4.879413 278 V 3.105930 4.919949 279 V 3.195515 5.079146 280 V 3.273102 5.239140 281 V 3.425578 5.279610 282 V 3.445169 5.322373 283 V 3.950962 10.597258 284 V 4.083244 10.271345 285 V 4.087592 10.204162 286 V 4.100517 10.277077 287 V 4.136073 10.239121 288 V 4.145597 10.538093 289 V 4.179717 10.258713 290 V 4.194102 10.272239 291 V 4.199643 10.261750 292 V 4.263125 10.321494 293 V 4.287599 10.310795 294 V 4.328204 10.552937 295 V 4.363981 10.254009 296 V 4.420933 10.226604 297 V 4.473767 10.204126 298 V 4.580410 10.678974 299 V 4.741608 10.439088 300 V 4.948066 11.478013 Total kinetic energy from orbitals= 7.783913588699D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C15H15O2N Z-imine o-vanilin p-toluidine conformer 2 Storage needed: 273600 in NPA, 362004 in NBO ( 104851825 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99944 -10.14780 2 C 1 S Val( 2S) 1.10037 -0.29507 3 C 1 S Ryd( 3S) 0.00151 1.12902 4 C 1 S Ryd( 4S) 0.00003 4.17206 5 C 1 px Val( 2p) 1.00812 -0.10546 6 C 1 px Ryd( 3p) 0.00222 0.68878 7 C 1 py Val( 2p) 0.95949 -0.09574 8 C 1 py Ryd( 3p) 0.00296 0.54242 9 C 1 pz Val( 2p) 1.22951 -0.11647 10 C 1 pz Ryd( 3p) 0.00072 0.59411 11 C 1 dxy Ryd( 3d) 0.00175 2.15036 12 C 1 dxz Ryd( 3d) 0.00090 1.88595 13 C 1 dyz Ryd( 3d) 0.00133 2.04075 14 C 1 dx2y2 Ryd( 3d) 0.00131 2.00917 15 C 1 dz2 Ryd( 3d) 0.00118 2.08455 16 O 2 S Cor( 1S) 1.99974 -18.99447 17 O 2 S Val( 2S) 1.58923 -0.88179 18 O 2 S Ryd( 3S) 0.00092 2.12603 19 O 2 S Ryd( 4S) 0.00006 3.54924 20 O 2 px Val( 2p) 1.42743 -0.32027 21 O 2 px Ryd( 3p) 0.00109 1.30853 22 O 2 py Val( 2p) 1.69464 -0.34020 23 O 2 py Ryd( 3p) 0.00212 1.32548 24 O 2 pz Val( 2p) 1.82977 -0.32861 25 O 2 pz Ryd( 3p) 0.00245 1.06170 26 O 2 dxy Ryd( 3d) 0.00111 2.40848 27 O 2 dxz Ryd( 3d) 0.00061 2.17571 28 O 2 dyz Ryd( 3d) 0.00108 1.96425 29 O 2 dx2y2 Ryd( 3d) 0.00098 2.41525 30 O 2 dz2 Ryd( 3d) 0.00096 2.13948 31 C 3 S Cor( 1S) 1.99872 -10.11859 32 C 3 S Val( 2S) 0.83152 -0.14810 33 C 3 S Ryd( 3S) 0.00144 1.15108 34 C 3 S Ryd( 4S) 0.00018 3.95225 35 C 3 px Val( 2p) 0.78858 -0.03971 36 C 3 px Ryd( 3p) 0.00572 0.99644 37 C 3 py Val( 2p) 1.08838 -0.06966 38 C 3 py Ryd( 3p) 0.00516 0.96393 39 C 3 pz Val( 2p) 1.02488 -0.11077 40 C 3 pz Ryd( 3p) 0.00182 0.70693 41 C 3 dxy Ryd( 3d) 0.00138 2.44552 42 C 3 dxz Ryd( 3d) 0.00171 2.09330 43 C 3 dyz Ryd( 3d) 0.00058 2.12238 44 C 3 dx2y2 Ryd( 3d) 0.00137 2.34445 45 C 3 dz2 Ryd( 3d) 0.00094 2.20713 46 C 4 S Cor( 1S) 1.99902 -10.05282 47 C 4 S Val( 2S) 0.95772 -0.17557 48 C 4 S Ryd( 3S) 0.00060 1.25048 49 C 4 S Ryd( 4S) 0.00005 3.96854 50 C 4 px Val( 2p) 1.12378 -0.06310 51 C 4 px Ryd( 3p) 0.00371 0.91427 52 C 4 py Val( 2p) 1.14685 -0.06683 53 C 4 py Ryd( 3p) 0.00354 0.99286 54 C 4 pz Val( 2p) 1.05382 -0.10458 55 C 4 pz Ryd( 3p) 0.00136 0.65338 56 C 4 dxy Ryd( 3d) 0.00085 2.30562 57 C 4 dxz Ryd( 3d) 0.00042 2.06697 58 C 4 dyz Ryd( 3d) 0.00048 2.05984 59 C 4 dx2y2 Ryd( 3d) 0.00048 2.34104 60 C 4 dz2 Ryd( 3d) 0.00057 2.13747 61 C 5 S Cor( 1S) 1.99911 -10.04388 62 C 5 S Val( 2S) 0.95301 -0.16332 63 C 5 S Ryd( 3S) 0.00063 1.33951 64 C 5 S Ryd( 4S) 0.00003 3.90324 65 C 5 px Val( 2p) 1.06310 -0.03916 66 C 5 px Ryd( 3p) 0.00437 0.75463 67 C 5 py Val( 2p) 1.16098 -0.05441 68 C 5 py Ryd( 3p) 0.00490 1.00599 69 C 5 pz Val( 2p) 1.05589 -0.09286 70 C 5 pz Ryd( 3p) 0.00157 0.71080 71 C 5 dxy Ryd( 3d) 0.00062 2.33111 72 C 5 dxz Ryd( 3d) 0.00054 2.07641 73 C 5 dyz Ryd( 3d) 0.00055 2.00131 74 C 5 dx2y2 Ryd( 3d) 0.00071 2.31565 75 C 5 dz2 Ryd( 3d) 0.00037 2.11567 76 C 6 S Cor( 1S) 1.99907 -10.03997 77 C 6 S Val( 2S) 0.94922 -0.15473 78 C 6 S Ryd( 3S) 0.00064 1.26619 79 C 6 S Ryd( 4S) 0.00004 4.00448 80 C 6 px Val( 2p) 1.18953 -0.05463 81 C 6 px Ryd( 3p) 0.00442 1.15121 82 C 6 py Val( 2p) 1.04075 -0.03366 83 C 6 py Ryd( 3p) 0.00348 0.76304 84 C 6 pz Val( 2p) 1.01509 -0.08691 85 C 6 pz Ryd( 3p) 0.00138 0.72316 86 C 6 dxy Ryd( 3d) 0.00056 2.38248 87 C 6 dxz Ryd( 3d) 0.00052 1.99349 88 C 6 dyz Ryd( 3d) 0.00055 2.15047 89 C 6 dx2y2 Ryd( 3d) 0.00078 2.31042 90 C 6 dz2 Ryd( 3d) 0.00040 2.13310 91 C 7 S Cor( 1S) 1.99893 -10.04955 92 C 7 S Val( 2S) 0.89785 -0.14397 93 C 7 S Ryd( 3S) 0.00088 1.06469 94 C 7 S Ryd( 4S) 0.00007 4.19650 95 C 7 px Val( 2p) 1.08238 -0.06241 96 C 7 px Ryd( 3p) 0.00478 1.14242 97 C 7 py Val( 2p) 1.10096 -0.05912 98 C 7 py Ryd( 3p) 0.00433 1.14590 99 C 7 pz Val( 2p) 1.07924 -0.09610 100 C 7 pz Ryd( 3p) 0.00111 0.76342 101 C 7 dxy Ryd( 3d) 0.00058 2.39927 102 C 7 dxz Ryd( 3d) 0.00055 2.10507 103 C 7 dyz Ryd( 3d) 0.00044 2.12358 104 C 7 dx2y2 Ryd( 3d) 0.00074 2.43580 105 C 7 dz2 Ryd( 3d) 0.00046 2.21137 106 C 8 S Cor( 1S) 1.99872 -10.11914 107 C 8 S Val( 2S) 0.82516 -0.14190 108 C 8 S Ryd( 3S) 0.00154 1.25582 109 C 8 S Ryd( 4S) 0.00014 3.89651 110 C 8 px Val( 2p) 1.02762 -0.05463 111 C 8 px Ryd( 3p) 0.00387 0.93587 112 C 8 py Val( 2p) 0.84181 -0.04700 113 C 8 py Ryd( 3p) 0.00846 0.96877 114 C 8 pz Val( 2p) 0.95765 -0.10515 115 C 8 pz Ryd( 3p) 0.00156 0.70208 116 C 8 dxy Ryd( 3d) 0.00143 2.41374 117 C 8 dxz Ryd( 3d) 0.00085 2.09193 118 C 8 dyz Ryd( 3d) 0.00156 2.09798 119 C 8 dx2y2 Ryd( 3d) 0.00139 2.36717 120 C 8 dz2 Ryd( 3d) 0.00115 2.21319 121 O 9 S Cor( 1S) 1.99978 -18.98032 122 O 9 S Val( 2S) 1.65709 -0.89820 123 O 9 S Ryd( 3S) 0.00033 2.27004 124 O 9 S Ryd( 4S) 0.00006 3.44754 125 O 9 px Val( 2p) 1.56336 -0.30945 126 O 9 px Ryd( 3p) 0.00126 1.30923 127 O 9 py Val( 2p) 1.66338 -0.32710 128 O 9 py Ryd( 3p) 0.00179 1.10835 129 O 9 pz Val( 2p) 1.79428 -0.31367 130 O 9 pz Ryd( 3p) 0.00162 1.00117 131 O 9 dxy Ryd( 3d) 0.00138 2.30726 132 O 9 dxz Ryd( 3d) 0.00063 1.92633 133 O 9 dyz Ryd( 3d) 0.00168 2.17355 134 O 9 dx2y2 Ryd( 3d) 0.00168 2.33987 135 O 9 dz2 Ryd( 3d) 0.00096 2.13271 136 H 10 S Val( 1S) 0.49120 0.13584 137 H 10 S Ryd( 2S) 0.00230 0.64336 138 C 11 S Cor( 1S) 1.99922 -10.09282 139 C 11 S Val( 2S) 0.91988 -0.15885 140 C 11 S Ryd( 3S) 0.00242 1.17206 141 C 11 S Ryd( 4S) 0.00010 3.82387 142 C 11 px Val( 2p) 0.96448 0.00007 143 C 11 px Ryd( 3p) 0.00947 0.82623 144 C 11 py Val( 2p) 1.11319 -0.03746 145 C 11 py Ryd( 3p) 0.00568 0.87824 146 C 11 pz Val( 2p) 0.86337 -0.10429 147 C 11 pz Ryd( 3p) 0.00156 0.61579 148 C 11 dxy Ryd( 3d) 0.00194 2.57397 149 C 11 dxz Ryd( 3d) 0.00100 2.16905 150 C 11 dyz Ryd( 3d) 0.00025 1.89630 151 C 11 dx2y2 Ryd( 3d) 0.00076 2.48982 152 C 11 dz2 Ryd( 3d) 0.00036 2.31430 153 N 12 S Cor( 1S) 1.99936 -14.13046 154 N 12 S Val( 2S) 1.33598 -0.48192 155 N 12 S Ryd( 3S) 0.00117 1.63948 156 N 12 S Ryd( 4S) 0.00001 4.01550 157 N 12 px Val( 2p) 1.28606 -0.15769 158 N 12 px Ryd( 3p) 0.00297 1.10995 159 N 12 py Val( 2p) 1.59135 -0.18466 160 N 12 py Ryd( 3p) 0.00567 0.95892 161 N 12 pz Val( 2p) 1.18933 -0.16312 162 N 12 pz Ryd( 3p) 0.00258 0.89852 163 N 12 dxy Ryd( 3d) 0.00253 2.18547 164 N 12 dxz Ryd( 3d) 0.00149 1.87171 165 N 12 dyz Ryd( 3d) 0.00131 1.92314 166 N 12 dx2y2 Ryd( 3d) 0.00272 2.23139 167 N 12 dz2 Ryd( 3d) 0.00172 2.07873 168 C 13 S Cor( 1S) 1.99892 -10.06372 169 C 13 S Val( 2S) 0.85111 -0.11388 170 C 13 S Ryd( 3S) 0.00136 1.16634 171 C 13 S Ryd( 4S) 0.00011 4.19041 172 C 13 px Val( 2p) 0.98786 -0.04430 173 C 13 px Ryd( 3p) 0.00576 1.01627 174 C 13 py Val( 2p) 0.94983 -0.04075 175 C 13 py Ryd( 3p) 0.00539 0.89081 176 C 13 pz Val( 2p) 1.07752 -0.04797 177 C 13 pz Ryd( 3p) 0.00330 0.91021 178 C 13 dxy Ryd( 3d) 0.00064 2.49870 179 C 13 dxz Ryd( 3d) 0.00081 2.35325 180 C 13 dyz Ryd( 3d) 0.00073 2.33402 181 C 13 dx2y2 Ryd( 3d) 0.00129 2.22616 182 C 13 dz2 Ryd( 3d) 0.00069 2.25925 183 C 14 S Cor( 1S) 1.99900 -10.02612 184 C 14 S Val( 2S) 0.95524 -0.14762 185 C 14 S Ryd( 3S) 0.00084 1.17906 186 C 14 S Ryd( 4S) 0.00005 4.14151 187 C 14 px Val( 2p) 1.12254 -0.05192 188 C 14 px Ryd( 3p) 0.00336 0.94133 189 C 14 py Val( 2p) 1.03375 -0.05429 190 C 14 py Ryd( 3p) 0.00224 0.70414 191 C 14 pz Val( 2p) 1.12626 -0.04478 192 C 14 pz Ryd( 3p) 0.00390 0.92930 193 C 14 dxy Ryd( 3d) 0.00042 2.31861 194 C 14 dxz Ryd( 3d) 0.00078 2.23348 195 C 14 dyz Ryd( 3d) 0.00047 2.27426 196 C 14 dx2y2 Ryd( 3d) 0.00057 2.02286 197 C 14 dz2 Ryd( 3d) 0.00051 2.16534 198 C 15 S Cor( 1S) 1.99903 -10.02604 199 C 15 S Val( 2S) 0.94913 -0.14357 200 C 15 S Ryd( 3S) 0.00058 1.28304 201 C 15 S Ryd( 4S) 0.00005 3.98073 202 C 15 px Val( 2p) 1.04733 -0.03931 203 C 15 px Ryd( 3p) 0.00274 0.70981 204 C 15 py Val( 2p) 1.07600 -0.05980 205 C 15 py Ryd( 3p) 0.00247 0.83286 206 C 15 pz Val( 2p) 1.13865 -0.04642 207 C 15 pz Ryd( 3p) 0.00410 1.00202 208 C 15 dxy Ryd( 3d) 0.00046 2.33139 209 C 15 dxz Ryd( 3d) 0.00049 2.27474 210 C 15 dyz Ryd( 3d) 0.00076 2.15349 211 C 15 dx2y2 Ryd( 3d) 0.00057 2.05949 212 C 15 dz2 Ryd( 3d) 0.00057 2.12582 213 C 16 S Cor( 1S) 1.99903 -10.03262 214 C 16 S Val( 2S) 0.88292 -0.12599 215 C 16 S Ryd( 3S) 0.00041 1.04475 216 C 16 S Ryd( 4S) 0.00005 4.22695 217 C 16 px Val( 2p) 1.05048 -0.04411 218 C 16 px Ryd( 3p) 0.00361 1.00679 219 C 16 py Val( 2p) 1.03810 -0.05479 220 C 16 py Ryd( 3p) 0.00328 0.93859 221 C 16 pz Val( 2p) 1.06993 -0.03683 222 C 16 pz Ryd( 3p) 0.00368 0.86565 223 C 16 dxy Ryd( 3d) 0.00051 2.26062 224 C 16 dxz Ryd( 3d) 0.00062 2.32295 225 C 16 dyz Ryd( 3d) 0.00058 2.28774 226 C 16 dx2y2 Ryd( 3d) 0.00061 2.05451 227 C 16 dz2 Ryd( 3d) 0.00056 2.20224 228 C 17 S Cor( 1S) 1.99903 -10.02642 229 C 17 S Val( 2S) 0.94974 -0.14406 230 C 17 S Ryd( 3S) 0.00055 1.27423 231 C 17 S Ryd( 4S) 0.00005 3.98932 232 C 17 px Val( 2p) 1.10750 -0.05114 233 C 17 px Ryd( 3p) 0.00328 0.92454 234 C 17 py Val( 2p) 1.03718 -0.05190 235 C 17 py Ryd( 3p) 0.00218 0.70182 236 C 17 pz Val( 2p) 1.11815 -0.04340 237 C 17 pz Ryd( 3p) 0.00377 0.91786 238 C 17 dxy Ryd( 3d) 0.00043 2.30852 239 C 17 dxz Ryd( 3d) 0.00084 2.20361 240 C 17 dyz Ryd( 3d) 0.00043 2.26903 241 C 17 dx2y2 Ryd( 3d) 0.00061 2.02244 242 C 17 dz2 Ryd( 3d) 0.00052 2.14433 243 C 18 S Cor( 1S) 1.99901 -10.02523 244 C 18 S Val( 2S) 0.95456 -0.14694 245 C 18 S Ryd( 3S) 0.00072 1.23477 246 C 18 S Ryd( 4S) 0.00005 4.07723 247 C 18 px Val( 2p) 1.04293 -0.04058 248 C 18 px Ryd( 3p) 0.00375 0.71422 249 C 18 py Val( 2p) 1.09319 -0.05836 250 C 18 py Ryd( 3p) 0.00254 0.85480 251 C 18 pz Val( 2p) 1.14174 -0.04934 252 C 18 pz Ryd( 3p) 0.00418 0.98832 253 C 18 dxy Ryd( 3d) 0.00042 2.34302 254 C 18 dxz Ryd( 3d) 0.00051 2.28378 255 C 18 dyz Ryd( 3d) 0.00068 2.19071 256 C 18 dx2y2 Ryd( 3d) 0.00056 2.07103 257 C 18 dz2 Ryd( 3d) 0.00055 2.11219 258 H 19 S Val( 1S) 0.75686 0.10996 259 H 19 S Ryd( 2S) 0.00128 0.57878 260 H 20 S Val( 1S) 0.76751 0.10080 261 H 20 S Ryd( 2S) 0.00105 0.58451 262 C 21 S Cor( 1S) 1.99939 -10.04375 263 C 21 S Val( 2S) 1.09502 -0.24374 264 C 21 S Ryd( 3S) 0.00019 1.35983 265 C 21 S Ryd( 4S) 0.00001 4.17001 266 C 21 px Val( 2p) 1.16046 -0.06883 267 C 21 px Ryd( 3p) 0.00090 0.57473 268 C 21 py Val( 2p) 1.17670 -0.07048 269 C 21 py Ryd( 3p) 0.00072 0.61417 270 C 21 pz Val( 2p) 1.24666 -0.07825 271 C 21 pz Ryd( 3p) 0.00209 0.66236 272 C 21 dxy Ryd( 3d) 0.00079 2.23385 273 C 21 dxz Ryd( 3d) 0.00064 2.08748 274 C 21 dyz Ryd( 3d) 0.00085 2.14678 275 C 21 dx2y2 Ryd( 3d) 0.00052 1.93112 276 C 21 dz2 Ryd( 3d) 0.00051 2.04541 277 H 22 S Val( 1S) 0.76287 0.09013 278 H 22 S Ryd( 2S) 0.00092 0.66221 279 H 23 S Val( 1S) 0.76337 0.09023 280 H 23 S Ryd( 2S) 0.00091 0.66314 281 H 24 S Val( 1S) 0.75753 0.09044 282 H 24 S Ryd( 2S) 0.00106 0.65686 283 H 25 S Val( 1S) 0.76774 0.10052 284 H 25 S Ryd( 2S) 0.00108 0.58587 285 H 26 S Val( 1S) 0.75809 0.10796 286 H 26 S Ryd( 2S) 0.00101 0.59321 287 H 27 S Val( 1S) 0.77085 0.09629 288 H 27 S Ryd( 2S) 0.00187 0.63703 289 H 28 S Val( 1S) 0.74486 0.11464 290 H 28 S Ryd( 2S) 0.00104 0.69358 291 H 29 S Val( 1S) 0.75827 0.09757 292 H 29 S Ryd( 2S) 0.00078 0.56701 293 H 30 S Val( 1S) 0.75882 0.07920 294 H 30 S Ryd( 2S) 0.00085 0.61545 295 H 31 S Val( 1S) 0.76922 0.06224 296 H 31 S Ryd( 2S) 0.00051 0.58235 297 H 32 S Val( 1S) 0.79105 0.04296 298 H 32 S Ryd( 2S) 0.00173 0.63491 299 H 33 S Val( 1S) 0.79108 0.04283 300 H 33 S Ryd( 2S) 0.00174 0.63420 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.31085 1.99944 4.29749 0.01392 6.31085 O 2 -0.55219 1.99974 6.54107 0.01138 8.55219 C 3 0.24761 1.99872 3.73336 0.02031 5.75239 C 4 -0.29324 1.99902 4.28217 0.01205 6.29324 C 5 -0.24639 1.99911 4.23298 0.01430 6.24639 C 6 -0.20641 1.99907 4.19459 0.01275 6.20641 C 7 -0.17329 1.99893 4.16043 0.01393 6.17329 C 8 0.32709 1.99872 3.65225 0.02194 5.67291 O 9 -0.68930 1.99978 6.67811 0.01140 8.68930 H 10 0.50650 0.00000 0.49120 0.00230 0.49350 C 11 0.11631 1.99922 3.86092 0.02354 5.88369 N 12 -0.42426 1.99936 5.40272 0.02217 7.42426 C 13 0.11468 1.99892 3.86632 0.02007 5.88532 C 14 -0.24994 1.99900 4.23779 0.01314 6.24994 C 15 -0.22292 1.99903 4.21112 0.01277 6.22292 C 16 -0.05437 1.99903 4.04143 0.01392 6.05437 C 17 -0.22427 1.99903 4.21257 0.01267 6.22427 C 18 -0.24539 1.99901 4.23243 0.01396 6.24539 H 19 0.24186 0.00000 0.75686 0.00128 0.75814 H 20 0.23144 0.00000 0.76751 0.00105 0.76856 C 21 -0.68545 1.99939 4.67884 0.00722 6.68545 H 22 0.23622 0.00000 0.76287 0.00092 0.76378 H 23 0.23572 0.00000 0.76337 0.00091 0.76428 H 24 0.24141 0.00000 0.75753 0.00106 0.75859 H 25 0.23117 0.00000 0.76774 0.00108 0.76883 H 26 0.24090 0.00000 0.75809 0.00101 0.75910 H 27 0.22728 0.00000 0.77085 0.00187 0.77272 H 28 0.25410 0.00000 0.74486 0.00104 0.74590 H 29 0.24095 0.00000 0.75827 0.00078 0.75905 H 30 0.24034 0.00000 0.75882 0.00085 0.75966 H 31 0.23028 0.00000 0.76922 0.00051 0.76972 H 32 0.20722 0.00000 0.79105 0.00173 0.79278 H 33 0.20718 0.00000 0.79108 0.00174 0.79282 ======================================================================= * Total * -0.00000 35.98452 91.72589 0.28959 128.00000 Natural Population -------------------------------------------------------- Core 35.98452 ( 99.9570% of 36) Valence 91.72589 ( 99.7021% of 92) Natural Minimal Basis 127.71041 ( 99.7738% of 128) Natural Rydberg Basis 0.28959 ( 0.2262% of 128) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.59)2p( 4.95)3p( 0.01) C 3 [core]2S( 0.83)2p( 2.90)3p( 0.01)3d( 0.01) C 4 [core]2S( 0.96)2p( 3.32)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.28)3p( 0.01) C 6 [core]2S( 0.95)2p( 3.25)3p( 0.01) C 7 [core]2S( 0.90)2p( 3.26)3p( 0.01) C 8 [core]2S( 0.83)2p( 2.83)3p( 0.01)3d( 0.01) O 9 [core]2S( 1.66)2p( 5.02)3d( 0.01) H 10 1S( 0.49) C 11 [core]2S( 0.92)2p( 2.94)3p( 0.02) N 12 [core]2S( 1.34)2p( 4.07)3p( 0.01)3d( 0.01) C 13 [core]2S( 0.85)2p( 3.02)3p( 0.01) C 14 [core]2S( 0.96)2p( 3.28)3p( 0.01) C 15 [core]2S( 0.95)2p( 3.26)3p( 0.01) C 16 [core]2S( 0.88)2p( 3.16)3p( 0.01) C 17 [core]2S( 0.95)2p( 3.26)3p( 0.01) C 18 [core]2S( 0.95)2p( 3.28)3p( 0.01) H 19 1S( 0.76) H 20 1S( 0.77) C 21 [core]2S( 1.10)2p( 3.58) H 22 1S( 0.76) H 23 1S( 0.76) H 24 1S( 0.76) H 25 1S( 0.77) H 26 1S( 0.76) H 27 1S( 0.77) H 28 1S( 0.74) H 29 1S( 0.76) H 30 1S( 0.76) H 31 1S( 0.77) H 32 1S( 0.79) H 33 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 121.26757 6.73243 18 38 0 8 7 8 0.48 2(2) 1.90 121.26757 6.73243 18 38 0 8 7 8 0.48 3(1) 1.80 121.06654 6.93346 18 35 0 11 6 7 0.48 4(2) 1.80 121.06654 6.93346 18 35 0 11 6 7 0.48 5(1) 1.70 122.36697 5.63303 18 37 0 9 4 7 0.46 6(2) 1.70 122.36697 5.63303 18 37 0 9 4 7 0.46 7(1) 1.60 124.86221 3.13779 18 41 0 5 0 7 0.46 8(2) 1.60 124.86896 3.13104 18 41 0 5 0 7 0.45 9(3) 1.60 124.27950 3.72050 18 40 0 6 1 7 0.40 10(4) 1.60 124.86896 3.13104 18 41 0 5 0 7 0.45 11(5) 1.60 124.86221 3.13779 18 41 0 5 0 7 0.46 12(6) 1.60 124.27950 3.72050 18 40 0 6 1 7 0.40 13(7) 1.60 124.86896 3.13104 18 41 0 5 0 7 0.45 14(8) 1.60 124.86221 3.13779 18 41 0 5 0 7 0.46 15(9) 1.60 124.27950 3.72050 18 40 0 6 1 7 0.40 16(1) 1.50 124.39610 3.60390 18 40 0 6 0 8 0.71 17(2) 1.50 124.39610 3.60390 18 40 0 6 0 8 0.71 18(1) 1.60 124.86896 3.13104 18 41 0 5 0 7 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 13 -------------------------------------------------------- Core 35.98454 ( 99.957% of 36) Valence Lewis 88.88442 ( 96.613% of 92) ================== ============================ Total Lewis 124.86896 ( 97.554% of 128) ----------------------------------------------------- Valence non-Lewis 2.92917 ( 2.288% of 128) Rydberg non-Lewis 0.20187 ( 0.158% of 128) ================== ============================ Total non-Lewis 3.13104 ( 2.446% of 128) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99282) BD ( 1) C 1 - O 2 ( 31.26%) 0.5591* C 1 s( 20.67%)p 3.83( 79.06%)d 0.01( 0.27%) 0.0002 0.4532 -0.0355 -0.0020 -0.6080 -0.0114 0.6447 0.0512 0.0479 0.0148 -0.0442 -0.0031 0.0047 -0.0041 -0.0263 ( 68.74%) 0.8291* O 2 s( 29.12%)p 2.43( 70.83%)d 0.00( 0.06%) -0.0001 0.5395 -0.0079 0.0003 0.5491 0.0175 -0.6343 0.0112 -0.0624 0.0087 -0.0136 -0.0016 0.0088 -0.0124 -0.0120 2. (1.99091) BD ( 1) C 1 - H 31 ( 61.59%) 0.7848* C 1 s( 26.20%)p 2.81( 73.73%)d 0.00( 0.07%) -0.0001 0.5118 -0.0051 -0.0002 0.7342 -0.0136 0.3097 -0.0036 0.3196 -0.0052 0.0163 0.0144 0.0060 0.0132 -0.0062 ( 38.41%) 0.6198* H 31 s(100.00%) 1.0000 0.0008 3. (1.99591) BD ( 1) C 1 - H 32 ( 60.95%) 0.7807* C 1 s( 26.61%)p 2.75( 73.31%)d 0.00( 0.07%) -0.0001 -0.5158 -0.0110 -0.0005 0.2822 -0.0185 0.6614 0.0004 -0.4645 -0.0041 -0.0135 0.0070 0.0191 0.0114 0.0008 ( 39.05%) 0.6249* H 32 s(100.00%) -1.0000 -0.0044 4. (1.99599) BD ( 1) C 1 - H 33 ( 60.95%) 0.7807* C 1 s( 26.61%)p 2.75( 73.32%)d 0.00( 0.07%) 0.0001 0.5157 0.0111 0.0005 0.0902 0.0181 -0.2144 -0.0012 -0.8238 0.0060 0.0010 -0.0047 0.0117 -0.0008 0.0238 ( 39.05%) 0.6249* H 33 s(100.00%) 1.0000 0.0044 5. (1.99081) BD ( 1) O 2 - C 3 ( 67.62%) 0.8223* O 2 s( 32.63%)p 2.06( 67.30%)d 0.00( 0.07%) 0.0000 -0.5713 0.0011 -0.0001 0.7591 0.0053 0.1445 -0.0015 0.2754 0.0008 -0.0131 -0.0147 -0.0083 -0.0106 0.0091 ( 32.38%) 0.5690* C 3 s( 24.32%)p 3.10( 75.47%)d 0.01( 0.21%) 0.0002 -0.4926 0.0234 0.0050 -0.8197 -0.0323 -0.0798 -0.0198 -0.2732 -0.0168 -0.0114 -0.0242 -0.0036 -0.0339 0.0151 6. (1.97897) BD ( 1) C 3 - C 4 ( 50.56%) 0.7111* C 3 s( 40.25%)p 1.48( 59.72%)d 0.00( 0.03%) -0.0002 0.6344 0.0055 -0.0005 -0.2173 0.0075 -0.6814 -0.0033 -0.2926 0.0013 0.0085 0.0032 0.0098 -0.0102 -0.0041 ( 49.44%) 0.7031* C 4 s( 34.00%)p 1.94( 65.95%)d 0.00( 0.05%) -0.0001 0.5831 -0.0063 0.0026 0.3182 0.0258 0.6735 -0.0007 0.3224 0.0077 0.0102 0.0060 0.0128 -0.0102 -0.0074 7. (1.71127) BD ( 2) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0001 -0.0005 0.0001 -0.2745 0.0027 -0.3041 0.0026 0.9120 -0.0070 0.0076 -0.0114 -0.0070 0.0010 -0.0127 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0008 -0.0003 -0.0002 -0.2764 0.0023 -0.3049 0.0027 0.9111 -0.0075 -0.0058 -0.0020 0.0169 0.0063 0.0110 8. (1.97424) BD ( 1) C 3 - C 8 ( 50.27%) 0.7090* C 3 s( 35.27%)p 1.83( 64.68%)d 0.00( 0.05%) -0.0003 0.5939 0.0053 0.0025 -0.4500 0.0285 0.6605 -0.0011 0.0847 0.0083 -0.0159 -0.0031 0.0039 -0.0096 -0.0095 ( 49.73%) 0.7052* C 8 s( 36.37%)p 1.75( 63.59%)d 0.00( 0.04%) 0.0000 0.6030 0.0072 0.0001 0.4993 0.0027 -0.6197 0.0111 -0.0488 0.0041 -0.0179 -0.0022 0.0005 -0.0027 -0.0097 9. (1.97469) BD ( 1) C 4 - C 5 ( 50.89%) 0.7134* C 4 s( 36.03%)p 1.77( 63.94%)d 0.00( 0.03%) -0.0002 0.6001 -0.0093 -0.0004 -0.7594 -0.0098 -0.0433 -0.0284 -0.2444 -0.0125 -0.0026 0.0087 0.0007 0.0136 -0.0087 ( 49.11%) 0.7008* C 5 s( 34.34%)p 1.91( 65.61%)d 0.00( 0.04%) 0.0001 0.5860 -0.0094 -0.0001 0.7717 0.0213 0.0111 -0.0306 0.2431 -0.0040 0.0030 0.0112 0.0022 0.0147 -0.0082 10. (1.97851) BD ( 1) C 4 - H 30 ( 62.04%) 0.7877* C 4 s( 29.93%)p 2.34( 70.02%)d 0.00( 0.05%) 0.0003 -0.5469 -0.0118 0.0020 -0.4945 0.0165 0.6708 -0.0022 0.0741 0.0040 0.0181 0.0010 -0.0029 0.0042 0.0116 ( 37.96%) 0.6161* H 30 s(100.00%) -1.0000 -0.0012 11. (1.97978) BD ( 1) C 5 - C 6 ( 49.93%) 0.7066* C 5 s( 35.80%)p 1.79( 64.16%)d 0.00( 0.04%) 0.0000 0.5983 -0.0076 0.0009 -0.4841 -0.0342 0.6335 -0.0031 0.0679 -0.0117 -0.0146 -0.0013 0.0046 -0.0072 -0.0104 ( 50.07%) 0.7076* C 6 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) -0.0000 0.5989 -0.0112 -0.0003 0.4681 -0.0147 -0.6439 -0.0300 -0.0761 -0.0140 -0.0162 -0.0006 0.0020 -0.0017 -0.0105 12. (1.70886) BD ( 2) C 5 - C 6 ( 51.55%) 0.7180* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0009 0.0002 0.0000 -0.2817 0.0040 -0.3133 0.0042 0.9066 -0.0133 -0.0044 -0.0045 0.0157 0.0070 0.0086 ( 48.45%) 0.6961* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0011 -0.0001 -0.0003 -0.2904 0.0034 -0.3187 0.0005 0.9020 -0.0060 -0.0030 0.0163 -0.0105 -0.0084 0.0029 13. (1.98144) BD ( 1) C 5 - H 29 ( 62.11%) 0.7881* C 5 s( 29.82%)p 2.35( 70.13%)d 0.00( 0.05%) 0.0003 -0.5459 -0.0134 0.0005 0.2975 -0.0035 0.7063 -0.0132 0.3371 -0.0059 -0.0110 -0.0058 -0.0135 0.0114 0.0066 ( 37.89%) 0.6156* H 29 s(100.00%) -1.0000 -0.0013 14. (1.97129) BD ( 1) C 6 - C 7 ( 48.50%) 0.6964* C 6 s( 33.93%)p 1.95( 66.03%)d 0.00( 0.04%) 0.0001 0.5825 -0.0056 0.0021 0.2633 -0.0154 0.6936 0.0170 0.3306 -0.0004 0.0103 0.0063 0.0127 -0.0089 -0.0065 ( 51.50%) 0.7176* C 7 s( 35.33%)p 1.83( 64.64%)d 0.00( 0.03%) -0.0003 0.5943 -0.0033 0.0007 -0.3026 -0.0164 -0.6804 0.0028 -0.3027 -0.0060 0.0070 0.0046 0.0102 -0.0100 -0.0062 15. (1.97870) BD ( 1) C 6 - H 28 ( 62.76%) 0.7922* C 6 s( 30.15%)p 2.31( 69.80%)d 0.00( 0.05%) 0.0003 -0.5490 -0.0130 0.0012 0.7911 -0.0157 0.0334 0.0070 0.2658 -0.0010 -0.0008 -0.0123 -0.0010 -0.0167 0.0085 ( 37.24%) 0.6103* H 28 s(100.00%) -1.0000 -0.0018 16. (1.96990) BD ( 1) C 7 - C 8 ( 50.33%) 0.7094* C 7 s( 32.94%)p 2.03( 67.02%)d 0.00( 0.04%) -0.0001 0.5739 -0.0031 0.0013 0.7822 0.0003 0.0483 0.0112 0.2362 0.0070 0.0019 0.0097 0.0021 0.0152 -0.0091 ( 49.67%) 0.7048* C 8 s( 38.60%)p 1.59( 61.37%)d 0.00( 0.03%) -0.0002 0.6213 0.0062 0.0019 -0.7493 0.0155 0.0192 0.0156 -0.2265 0.0109 -0.0006 0.0080 -0.0008 0.0147 -0.0059 17. (1.64749) BD ( 2) C 7 - C 8 ( 53.47%) 0.7312* C 7 s( 0.02%)p99.99( 99.96%)d 1.87( 0.03%) 0.0002 0.0124 0.0000 -0.0002 -0.2701 0.0025 -0.2790 -0.0006 0.9213 0.0008 -0.0034 0.0144 -0.0029 -0.0061 0.0049 ( 46.53%) 0.6821* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0027 -0.0001 -0.0008 -0.2812 0.0026 -0.2958 0.0006 0.9127 -0.0020 0.0069 -0.0122 -0.0071 0.0016 -0.0127 18. (1.97908) BD ( 1) C 7 - C 11 ( 52.35%) 0.7236* C 7 s( 31.68%)p 2.16( 68.29%)d 0.00( 0.04%) -0.0002 0.5628 0.0021 -0.0021 -0.4722 0.0046 0.6756 -0.0058 0.0585 -0.0038 -0.0142 -0.0002 0.0028 -0.0073 -0.0094 ( 47.65%) 0.6903* C 11 s( 36.24%)p 1.76( 63.71%)d 0.00( 0.05%) 0.0001 0.6020 0.0078 0.0023 0.3675 0.0098 -0.7082 0.0056 -0.0198 -0.0039 -0.0167 -0.0011 0.0011 -0.0105 -0.0095 19. (1.99391) BD ( 1) C 8 - O 9 ( 33.38%) 0.5778* C 8 s( 24.85%)p 3.02( 74.94%)d 0.01( 0.20%) -0.0002 0.4979 -0.0249 -0.0047 0.3308 0.0030 0.7248 0.0446 0.3354 0.0168 0.0256 0.0122 0.0256 -0.0208 -0.0121 ( 66.62%) 0.8162* O 9 s( 33.74%)p 1.96( 66.18%)d 0.00( 0.08%) 0.0000 0.5809 0.0001 -0.0007 -0.3161 -0.0046 -0.6761 -0.0017 -0.3237 -0.0017 0.0039 0.0029 0.0166 -0.0187 -0.0103 20. (1.98761) BD ( 1) O 9 - H 10 ( 75.99%) 0.8717* O 9 s( 21.94%)p 3.55( 77.95%)d 0.00( 0.10%) -0.0001 0.4683 -0.0100 0.0020 0.8574 0.0171 -0.0890 0.0266 0.1880 0.0133 -0.0209 0.0046 -0.0006 0.0172 -0.0168 ( 24.01%) 0.4900* H 10 s(100.00%) 0.9999 -0.0108 21. (1.98813) BD ( 1) C 11 - N 12 ( 40.33%) 0.6350* C 11 s( 34.30%)p 1.91( 65.64%)d 0.00( 0.05%) 0.0001 0.5844 -0.0382 -0.0015 -0.7983 -0.0465 0.0791 0.0423 0.0946 0.0016 -0.0060 -0.0028 0.0005 0.0200 -0.0101 ( 59.67%) 0.7725* N 12 s( 39.96%)p 1.50( 59.86%)d 0.00( 0.18%) -0.0001 0.6319 -0.0175 0.0003 0.7651 0.0258 -0.1039 0.0149 0.0391 -0.0067 -0.0223 0.0007 -0.0022 0.0285 -0.0229 22. (1.94069) BD ( 2) C 11 - N 12 ( 41.02%) 0.6405* C 11 s( 0.11%)p99.99( 99.79%)d 0.89( 0.10%) -0.0002 -0.0328 0.0035 0.0004 0.0926 0.0028 -0.0074 -0.0026 0.9945 -0.0131 -0.0005 -0.0309 0.0016 -0.0028 0.0023 ( 58.98%) 0.7680* N 12 s( 0.21%)p99.99( 99.57%)d 1.08( 0.22%) 0.0002 -0.0453 0.0015 -0.0004 -0.0048 -0.0015 0.0640 0.0012 0.9958 0.0070 0.0017 0.0342 -0.0321 0.0022 0.0025 23. (1.97452) BD ( 1) C 11 - H 27 ( 61.80%) 0.7861* C 11 s( 29.28%)p 2.41( 70.65%)d 0.00( 0.07%) -0.0006 0.5408 0.0190 -0.0012 0.4634 -0.0317 0.7002 -0.0049 -0.0200 0.0005 0.0220 0.0004 -0.0002 -0.0079 -0.0121 ( 38.20%) 0.6181* H 27 s(100.00%) 1.0000 0.0055 24. (1.98092) BD ( 1) N 12 - C 13 ( 58.79%) 0.7668* N 12 s( 33.07%)p 2.02( 66.79%)d 0.00( 0.14%) -0.0002 0.5751 -0.0010 -0.0013 -0.5578 -0.0151 -0.5938 0.0114 0.0616 0.0028 0.0244 -0.0033 -0.0045 -0.0171 -0.0227 ( 41.21%) 0.6419* C 13 s( 28.36%)p 2.52( 71.58%)d 0.00( 0.06%) -0.0000 0.5323 -0.0127 -0.0014 0.6106 -0.0067 0.5767 0.0308 -0.0971 -0.0034 0.0220 -0.0036 -0.0038 -0.0009 -0.0110 25. (1.97151) BD ( 1) C 13 - C 14 ( 50.82%) 0.7129* C 13 s( 36.07%)p 1.77( 63.90%)d 0.00( 0.04%) -0.0002 0.6005 0.0063 0.0006 0.0138 0.0099 -0.4590 0.0105 0.6540 0.0131 -0.0001 -0.0002 -0.0146 -0.0059 0.0103 ( 49.18%) 0.7013* C 14 s( 34.40%)p 1.91( 65.56%)d 0.00( 0.04%) 0.0001 0.5865 -0.0032 0.0027 0.0758 0.0186 0.4491 0.0176 -0.6690 0.0022 0.0024 -0.0004 -0.0165 -0.0050 0.0109 26. (1.63920) BD ( 2) C 13 - C 14 ( 49.09%) 0.7007* C 13 s( 0.03%)p99.99( 99.93%)d 1.46( 0.04%) 0.0001 0.0016 0.0164 0.0012 0.5569 -0.0195 -0.6730 0.0045 -0.4857 0.0080 -0.0026 0.0095 -0.0025 -0.0150 -0.0083 ( 50.91%) 0.7135* C 14 s( 0.03%)p99.99( 99.93%)d 1.35( 0.04%) -0.0003 -0.0159 0.0065 0.0003 0.5503 -0.0059 -0.7144 0.0017 -0.4313 0.0082 0.0084 -0.0066 0.0106 -0.0007 0.0131 27. (1.97128) BD ( 1) C 13 - C 18 ( 50.93%) 0.7137* C 13 s( 35.44%)p 1.82( 64.53%)d 0.00( 0.04%) -0.0002 0.5953 0.0007 0.0003 -0.5619 0.0094 -0.0516 0.0198 -0.5712 -0.0133 0.0007 0.0159 0.0013 0.0088 0.0052 ( 49.07%) 0.7005* C 18 s( 34.48%)p 1.90( 65.48%)d 0.00( 0.04%) 0.0001 0.5872 -0.0046 0.0024 0.5849 0.0182 0.0934 0.0195 0.5507 -0.0052 0.0031 0.0177 0.0005 0.0090 0.0047 28. (1.97713) BD ( 1) C 14 - C 15 ( 50.05%) 0.7075* C 14 s( 35.89%)p 1.79( 64.07%)d 0.00( 0.04%) -0.0002 0.5989 -0.0124 0.0004 -0.5903 0.0001 -0.5296 -0.0198 0.1023 0.0309 0.0169 -0.0003 -0.0017 0.0036 -0.0090 ( 49.95%) 0.7068* C 15 s( 35.52%)p 1.81( 64.44%)d 0.00( 0.04%) -0.0000 0.5959 -0.0104 0.0001 0.5996 0.0235 0.5265 0.0016 -0.0798 0.0273 0.0171 -0.0034 -0.0048 0.0012 -0.0083 29. (1.98104) BD ( 1) C 14 - H 26 ( 62.11%) 0.7881* C 14 s( 29.64%)p 2.37( 70.31%)d 0.00( 0.05%) -0.0003 0.5443 0.0115 -0.0026 0.5847 -0.0117 0.0787 -0.0041 0.5957 -0.0043 0.0037 0.0194 0.0021 0.0095 0.0055 ( 37.89%) 0.6156* H 26 s(100.00%) 1.0000 0.0017 30. (1.97588) BD ( 1) C 15 - C 16 ( 49.45%) 0.7032* C 15 s( 35.54%)p 1.81( 64.42%)d 0.00( 0.04%) 0.0000 0.5962 -0.0047 0.0022 -0.5749 -0.0164 -0.1028 -0.0181 -0.5499 0.0062 0.0032 0.0168 0.0008 0.0079 0.0056 ( 50.55%) 0.7110* C 16 s( 34.21%)p 1.92( 65.75%)d 0.00( 0.04%) -0.0001 0.5849 -0.0013 0.0009 0.5646 -0.0028 0.0714 -0.0126 0.5772 0.0159 0.0042 0.0163 0.0024 0.0083 0.0041 31. (1.65569) BD ( 2) C 15 - C 16 ( 49.78%) 0.7055* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 -0.0006 -0.0005 -0.0003 -0.5548 0.0042 0.7005 -0.0040 0.4484 -0.0037 -0.0081 0.0061 -0.0101 0.0007 -0.0132 ( 50.22%) 0.7087* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 -0.0052 -0.0022 -0.0001 -0.5451 0.0056 0.7064 -0.0069 0.4510 -0.0040 0.0068 0.0038 0.0082 -0.0150 0.0053 32. (1.98145) BD ( 1) C 15 - H 25 ( 61.66%) 0.7852* C 15 s( 28.90%)p 2.46( 71.05%)d 0.00( 0.05%) -0.0004 0.5374 0.0122 -0.0018 -0.0283 0.0050 -0.4696 0.0103 0.6993 -0.0092 0.0012 -0.0004 -0.0189 -0.0059 0.0122 ( 38.34%) 0.6192* H 25 s(100.00%) 1.0000 0.0018 33. (1.97587) BD ( 1) C 16 - C 17 ( 50.55%) 0.7110* C 16 s( 34.15%)p 1.93( 65.81%)d 0.00( 0.04%) -0.0001 0.5844 -0.0015 0.0009 0.0250 -0.0151 0.4528 -0.0039 -0.6724 -0.0132 0.0024 -0.0014 -0.0162 -0.0053 0.0090 ( 49.45%) 0.7032* C 17 s( 35.51%)p 1.82( 64.45%)d 0.00( 0.04%) 0.0000 0.5959 -0.0047 0.0021 -0.0550 -0.0194 -0.4719 -0.0159 0.6467 -0.0009 0.0017 0.0004 -0.0160 -0.0047 0.0103 34. (1.98433) BD ( 1) C 16 - C 21 ( 50.63%) 0.7115* C 16 s( 31.59%)p 2.16( 68.38%)d 0.00( 0.03%) -0.0001 0.5621 0.0020 -0.0017 -0.6188 0.0058 -0.5388 0.0050 0.1025 -0.0009 0.0153 -0.0021 -0.0035 0.0028 -0.0075 ( 49.37%) 0.7027* C 21 s( 28.77%)p 2.47( 71.18%)d 0.00( 0.05%) 0.0003 0.5363 -0.0101 0.0004 0.6353 0.0047 0.5446 0.0011 -0.1078 -0.0015 0.0178 -0.0038 -0.0027 0.0026 -0.0105 35. (1.97755) BD ( 1) C 17 - C 18 ( 50.00%) 0.7071* C 17 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0000 0.5960 -0.0101 0.0002 0.5863 -0.0021 0.5364 0.0196 -0.1076 -0.0301 0.0174 -0.0008 -0.0022 0.0030 -0.0092 ( 50.00%) 0.7071* C 18 s( 35.81%)p 1.79( 64.15%)d 0.00( 0.04%) -0.0001 0.5983 -0.0114 -0.0000 -0.5857 -0.0255 -0.5396 -0.0018 0.0763 -0.0275 0.0166 -0.0033 -0.0050 -0.0004 -0.0083 36. (1.69631) BD ( 2) C 17 - C 18 ( 49.29%) 0.7020* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0012 -0.0021 -0.0004 -0.5529 0.0072 0.6950 -0.0049 0.4591 -0.0042 0.0064 0.0047 0.0084 -0.0158 0.0045 ( 50.71%) 0.7121* C 18 s( 0.01%)p99.99( 99.95%)d 3.43( 0.04%) -0.0000 0.0093 -0.0057 -0.0006 -0.5594 0.0095 0.6836 -0.0054 0.4681 -0.0040 0.0034 -0.0094 0.0003 0.0148 0.0094 37. (1.98173) BD ( 1) C 17 - H 20 ( 61.67%) 0.7853* C 17 s( 28.92%)p 2.46( 71.03%)d 0.00( 0.05%) 0.0004 -0.5376 -0.0119 0.0019 0.5885 -0.0118 0.0738 -0.0053 0.5986 -0.0063 -0.0031 -0.0200 -0.0019 -0.0095 -0.0062 ( 38.33%) 0.6191* H 20 s(100.00%) -1.0000 -0.0018 38. (1.98110) BD ( 1) C 18 - H 19 ( 62.18%) 0.7885* C 18 s( 29.66%)p 2.37( 70.29%)d 0.00( 0.05%) 0.0003 -0.5445 -0.0121 0.0021 -0.0230 0.0045 -0.4813 0.0071 0.6860 -0.0091 -0.0019 0.0011 0.0186 0.0060 -0.0112 ( 37.82%) 0.6150* H 19 s(100.00%) -1.0000 -0.0020 39. (1.98823) BD ( 1) C 21 - H 22 ( 61.81%) 0.7862* C 21 s( 23.84%)p 3.19( 76.10%)d 0.00( 0.06%) 0.0000 -0.4883 -0.0025 0.0002 0.2654 0.0059 0.3225 0.0101 0.7657 -0.0099 -0.0043 -0.0115 -0.0133 0.0006 -0.0166 ( 38.19%) 0.6180* H 22 s(100.00%) -1.0000 -0.0007 40. (1.98892) BD ( 1) C 21 - H 23 ( 61.79%) 0.7860* C 21 s( 23.87%)p 3.19( 76.07%)d 0.00( 0.06%) 0.0000 -0.4886 -0.0024 0.0002 -0.2449 0.0130 0.6659 0.0051 -0.5070 0.0067 0.0094 -0.0072 0.0189 0.0103 -0.0008 ( 38.21%) 0.6182* H 23 s(100.00%) -1.0000 -0.0006 41. (1.97956) BD ( 1) C 21 - H 24 ( 62.07%) 0.7878* C 21 s( 23.50%)p 3.25( 76.44%)d 0.00( 0.06%) 0.0000 -0.4848 -0.0031 -0.0000 0.6820 0.0070 -0.3938 0.0098 -0.3796 -0.0007 0.0153 0.0141 -0.0084 -0.0083 0.0051 ( 37.93%) 0.6159* H 24 s(100.00%) -1.0000 -0.0016 42. (1.99943) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99974) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 44. (1.99872) CR ( 1) C 3 s(100.00%) 1.0000 0.0004 -0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 45. (1.99902) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 46. (1.99911) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0002 -0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 47. (1.99907) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0001 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 48. (1.99893) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 49. (1.99872) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 50. (1.99978) CR ( 1) O 9 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 51. (1.99922) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 -0.0000 0.0005 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 52. (1.99936) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0001 -0.0000 -0.0003 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 53. (1.99892) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 54. (1.99901) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 -0.0000 -0.0003 -0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99903) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 0.0000 -0.0002 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 56. (1.99903) CR ( 1) C 16 s(100.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 57. (1.99903) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99901) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 -0.0000 0.0001 -0.0000 -0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 59. (1.99939) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0002 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 60. (1.95479) LP ( 1) O 2 s( 38.23%)p 1.61( 61.73%)d 0.00( 0.05%) -0.0001 0.6183 0.0045 -0.0005 0.2221 0.0000 0.6873 -0.0067 0.3090 -0.0020 -0.0122 -0.0029 -0.0113 0.0129 0.0017 61. (1.86318) LP ( 2) O 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0000 0.0002 -0.0000 0.2681 0.0001 0.3215 -0.0002 -0.9077 -0.0006 -0.0094 0.0068 0.0166 0.0042 0.0175 62. (1.97630) LP ( 1) O 9 s( 44.29%)p 1.26( 55.65%)d 0.00( 0.06%) -0.0001 0.6655 0.0050 -0.0009 -0.3289 0.0033 0.6520 -0.0050 0.1526 -0.0006 0.0173 0.0068 -0.0048 0.0130 0.0067 63. (1.86108) LP ( 2) O 9 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0018 -0.0003 -0.0004 0.2336 -0.0018 0.3300 -0.0041 -0.9139 0.0089 -0.0027 -0.0152 0.0255 0.0134 0.0113 64. (1.85586) LP ( 1) N 12 s( 26.69%)p 2.74( 73.16%)d 0.01( 0.15%) 0.0002 0.5165 0.0131 0.0007 -0.3167 0.0101 0.7937 -0.0193 -0.0291 0.0030 0.0243 -0.0028 0.0005 0.0250 0.0162 65. (0.00230) RY*( 1) C 1 s( 19.54%)p 2.67( 52.16%)d 1.45( 28.30%) -0.0000 0.0033 0.4386 -0.0550 -0.0046 0.6559 0.0484 -0.2841 0.0156 0.0896 0.0354 -0.1604 0.1428 -0.4813 0.0632 66. (0.00157) RY*( 2) C 1 s( 1.50%)p63.92( 95.99%)d 1.67( 2.51%) 0.0000 -0.0243 -0.0836 0.0863 0.0426 0.2813 -0.0259 0.8532 0.0039 0.3876 -0.0795 -0.0788 0.0353 -0.1065 -0.0007 67. (0.00147) RY*( 3) C 1 s( 0.00%)p 1.00( 1.51%)d65.38( 98.49%) -0.0000 -0.0007 -0.0027 0.0035 0.0066 0.0403 0.0058 0.0605 -0.0183 -0.0968 0.0180 0.5648 -0.6852 -0.4129 -0.1597 68. (0.00035) RY*( 4) C 1 s( 9.29%)p 2.32( 21.55%)d 7.45( 69.17%) -0.0000 0.0006 0.2956 0.0740 -0.0150 0.4616 0.0185 -0.0193 0.0025 0.0381 0.0097 0.2331 -0.2441 0.7600 -0.0096 69. (0.00027) RY*( 5) C 1 s( 0.10%)p99.99( 93.76%)d62.36( 6.14%) -0.0000 0.0001 0.0300 0.0093 0.0001 -0.2219 0.0035 -0.3143 -0.0049 0.8886 0.0829 -0.0377 -0.1738 0.0224 -0.1497 70. (0.00003) RY*( 6) C 1 s( 14.67%)p 0.23( 3.31%)d 5.59( 82.01%) 71. (0.00000) RY*( 7) C 1 s( 2.09%)p 1.36( 2.86%)d45.37( 95.05%) 72. (0.00000) RY*( 8) C 1 s( 57.54%)p 0.46( 26.31%)d 0.28( 16.15%) 73. (0.00000) RY*( 9) C 1 s( 95.15%)p 0.01( 1.18%)d 0.04( 3.67%) 74. (0.00000) RY*(10) C 1 s( 0.02%)p86.43( 1.96%)d99.99( 98.02%) 75. (0.00268) RY*( 1) O 2 s( 21.42%)p 3.22( 68.88%)d 0.45( 9.70%) -0.0000 0.0089 0.4625 -0.0139 0.0088 -0.2242 -0.0126 -0.7648 -0.0019 -0.2311 0.1817 -0.0367 0.0840 -0.2267 0.0645 76. (0.00258) RY*( 2) O 2 s( 0.19%)p99.99( 96.57%)d17.00( 3.24%) -0.0000 0.0011 0.0435 -0.0040 -0.0008 0.2390 -0.0025 0.2440 0.0048 -0.9214 -0.0406 0.0269 0.1268 0.0124 0.1176 77. (0.00062) RY*( 3) O 2 s( 17.72%)p 4.13( 73.11%)d 0.52( 9.17%) -0.0000 0.0059 0.4182 0.0474 0.0013 -0.7000 -0.0041 0.4901 -0.0012 -0.0306 -0.1662 -0.1580 -0.0399 -0.1858 0.0544 78. (0.00027) RY*( 4) O 2 s( 0.15%)p 0.36( 0.05%)d99.99( 99.79%) -0.0000 -0.0001 0.0377 0.0093 0.0012 0.0194 0.0010 0.0120 -0.0034 0.0035 0.2114 -0.7882 0.3659 0.3798 -0.2320 79. (0.00023) RY*( 5) O 2 s( 49.64%)p 0.39( 19.46%)d 0.62( 30.90%) -0.0000 -0.0026 0.6901 0.1420 0.0088 0.3457 -0.0050 0.2109 0.0012 0.1746 0.3121 0.2446 -0.0866 0.3705 0.0834 80. (0.00008) RY*( 6) O 2 s( 12.98%)p 2.19( 28.38%)d 4.52( 58.65%) 81. (0.00006) RY*( 7) O 2 s( 95.66%)p 0.01( 0.58%)d 0.04( 3.76%) 82. (0.00002) RY*( 8) O 2 s( 0.10%)p35.19( 3.47%)d99.99( 96.43%) 83. (0.00002) RY*( 9) O 2 s( 1.85%)p 3.52( 6.51%)d49.57( 91.65%) 84. (0.00001) RY*(10) O 2 s( 0.32%)p10.11( 3.21%)d99.99( 96.48%) 85. (0.00659) RY*( 1) C 3 s( 2.55%)p37.70( 96.17%)d 0.50( 1.28%) 0.0000 0.0311 0.1373 -0.0755 0.0220 -0.5558 0.0154 -0.7018 0.0124 -0.3993 0.0947 0.0446 0.0201 0.0379 0.0044 86. (0.00426) RY*( 2) C 3 s( 0.16%)p99.99( 85.01%)d91.71( 14.83%) 0.0000 0.0185 0.0321 -0.0156 -0.0125 -0.6879 0.0150 0.6136 0.0016 0.0025 0.3321 0.1553 0.0835 0.0792 0.0244 87. (0.00212) RY*( 3) C 3 s( 0.00%)p 1.00( 0.93%)d99.99( 99.06%) 0.0000 -0.0001 -0.0015 0.0053 0.0050 0.0230 0.0062 0.0337 -0.0180 -0.0854 0.3529 -0.7154 -0.1222 0.1667 -0.5581 88. (0.00128) RY*( 4) C 3 s( 65.16%)p 0.05( 2.94%)d 0.49( 31.90%) -0.0000 -0.0007 0.8046 -0.0652 0.0284 0.1520 0.0056 0.0207 0.0108 0.0705 0.2843 -0.0771 0.1756 -0.4366 0.1036 89. (0.00069) RY*( 5) C 3 s( 0.03%)p99.99( 9.44%)d99.99( 90.53%) -0.0000 0.0004 0.0143 0.0096 -0.0003 0.0779 -0.0011 0.0990 0.0038 -0.2802 -0.1569 -0.3322 0.7429 0.3424 0.3182 90. (0.00048) RY*( 6) C 3 s( 0.22%)p99.99( 89.21%)d47.01( 10.56%) 0.0000 -0.0001 0.0471 0.0050 0.0014 0.2655 0.0020 0.2892 -0.0073 -0.8590 0.0113 0.1939 -0.2412 -0.0830 -0.0533 91. (0.00034) RY*( 7) C 3 s( 39.10%)p 0.02( 0.80%)d 1.54( 60.10%) 0.0000 -0.0026 0.5544 0.2893 -0.0100 -0.0085 -0.0077 0.0367 -0.0049 0.0801 -0.2899 0.1572 -0.2134 0.6506 -0.1529 92. (0.00020) RY*( 8) C 3 s( 1.43%)p10.37( 14.86%)d58.41( 83.71%) 0.0000 0.0236 0.1028 0.0566 0.0363 -0.3383 -0.0055 0.1714 0.0092 -0.0581 -0.6913 -0.4229 -0.1897 -0.3779 0.0391 93. (0.00009) RY*( 9) C 3 s( 83.86%)p 0.01( 0.63%)d 0.18( 15.50%) 94. (0.00002) RY*(10) C 3 s( 7.63%)p 0.02( 0.16%)d12.08( 92.21%) 95. (0.00351) RY*( 1) C 4 s( 0.06%)p99.99( 92.33%)d99.99( 7.62%) -0.0000 -0.0111 0.0039 0.0204 0.0148 0.5969 -0.0226 -0.7484 -0.0030 -0.0776 0.2538 0.0680 0.0362 0.0342 0.0684 96. (0.00277) RY*( 2) C 4 s( 0.64%)p99.99( 97.92%)d 2.24( 1.44%) -0.0000 -0.0101 0.0794 0.0029 0.0189 -0.7341 0.0234 -0.5261 0.0137 -0.4031 0.0564 -0.0123 0.0438 -0.0940 0.0167 97. (0.00077) RY*( 3) C 4 s( 0.01%)p 1.00( 36.99%)d 1.70( 63.00%) -0.0000 -0.0001 0.0090 0.0042 -0.0039 -0.1696 -0.0042 -0.1884 0.0125 0.5527 0.2959 -0.5148 -0.1930 0.0855 -0.4826 98. (0.00062) RY*( 4) C 4 s( 0.00%)p 1.00( 59.42%)d 0.68( 40.58%) -0.0000 -0.0001 0.0035 0.0046 0.0013 -0.2109 0.0014 -0.2401 -0.0043 0.7015 -0.2336 0.2720 0.3218 0.0346 0.4153 99. (0.00033) RY*( 5) C 4 s( 94.06%)p 0.01( 0.95%)d 0.05( 4.98%) 0.0000 0.0019 0.9601 0.1370 -0.0156 0.0894 0.0096 0.0233 -0.0014 0.0257 -0.1138 -0.0665 0.0530 -0.1671 -0.0416 100. (0.00007) RY*( 6) C 4 s( 2.94%)p 0.86( 2.52%)d32.19( 94.55%) 101. (0.00004) RY*( 7) C 4 s( 70.48%)p 0.01( 0.73%)d 0.41( 28.79%) 102. (0.00004) RY*( 8) C 4 s( 5.37%)p 1.04( 5.57%)d16.58( 89.05%) 103. (0.00003) RY*( 9) C 4 s( 0.05%)p79.60( 3.60%)d99.99( 96.35%) 104. (0.00001) RY*(10) C 4 s( 26.44%)p 0.00( 0.10%)d 2.78( 73.46%) 105. (0.00490) RY*( 1) C 5 s( 0.45%)p99.99( 92.71%)d15.28( 6.84%) 0.0000 -0.0130 0.0612 0.0236 -0.0147 -0.2669 -0.0241 -0.8476 -0.0133 -0.3693 -0.1788 -0.0213 -0.1099 0.1539 -0.0160 106. (0.00302) RY*( 2) C 5 s( 0.01%)p99.99( 98.80%)d92.66( 1.19%) 0.0000 0.0017 0.0094 0.0060 -0.0364 0.9067 0.0191 -0.3681 -0.0046 0.1695 -0.0407 -0.0405 0.0247 -0.0890 -0.0066 107. (0.00073) RY*( 3) C 5 s( 0.00%)p 1.00( 36.37%)d 1.75( 63.63%) 0.0000 0.0002 0.0031 -0.0022 0.0036 0.1763 0.0045 0.1863 -0.0131 -0.5456 0.1771 -0.6397 0.2330 0.2792 -0.2518 108. (0.00051) RY*( 4) C 5 s( 0.74%)p72.89( 53.85%)d61.48( 45.42%) -0.0000 0.0003 0.0856 0.0077 0.0015 -0.2156 0.0016 -0.2143 0.0004 0.6679 0.0057 -0.4243 0.4399 0.2804 0.0444 109. (0.00026) RY*( 5) C 5 s( 96.46%)p 0.01( 0.61%)d 0.03( 2.93%) -0.0000 0.0025 0.9818 0.0241 0.0121 0.0046 0.0150 0.0585 0.0089 -0.0464 -0.0072 -0.0039 0.0154 -0.1701 -0.0103 110. (0.00010) RY*( 6) C 5 s( 3.82%)p 0.31( 1.20%)d24.89( 94.99%) 111. (0.00004) RY*( 7) C 5 s( 41.57%)p 0.02( 0.67%)d 1.39( 57.76%) 112. (0.00001) RY*( 8) C 5 s( 2.79%)p 2.29( 6.38%)d32.61( 90.83%) 113. (0.00001) RY*( 9) C 5 s( 11.50%)p 0.65( 7.51%)d 7.04( 81.00%) 114. (0.00001) RY*(10) C 5 s( 42.71%)p 0.05( 2.06%)d 1.29( 55.23%) 115. (0.00449) RY*( 1) C 6 s( 0.14%)p99.99( 92.70%)d49.56( 7.16%) 0.0000 -0.0098 0.0345 0.0125 -0.0286 -0.9099 0.0007 -0.0304 -0.0075 -0.3119 -0.0285 -0.1007 0.0580 -0.2388 0.0160 116. (0.00258) RY*( 2) C 6 s( 0.04%)p99.99( 98.08%)d45.27( 1.88%) -0.0000 -0.0119 0.0150 0.0069 -0.0018 0.1303 0.0299 -0.9390 0.0086 -0.2849 0.1083 0.0210 0.0633 -0.0048 0.0509 117. (0.00076) RY*( 3) C 6 s( 0.28%)p99.99( 41.81%)d99.99( 57.91%) 0.0000 0.0009 0.0489 0.0201 -0.0036 -0.1919 -0.0042 -0.1716 0.0100 0.5930 -0.2071 -0.0628 0.5803 0.2051 0.3917 118. (0.00057) RY*( 4) C 6 s( 4.55%)p11.31( 51.46%)d 9.67( 43.99%) -0.0000 0.0000 0.2111 0.0306 0.0026 0.2188 -0.0041 0.2492 0.0066 -0.6361 -0.1118 -0.2819 0.5014 0.2620 0.1670 119. (0.00027) RY*( 5) C 6 s( 90.64%)p 0.02( 1.48%)d 0.09( 7.88%) -0.0000 0.0030 0.9494 0.0706 0.0197 -0.0398 -0.0063 -0.0067 0.0021 0.1127 0.2045 0.1463 -0.1204 0.0270 -0.0192 120. (0.00009) RY*( 6) C 6 s( 3.42%)p 0.51( 1.76%)d27.71( 94.82%) 121. (0.00005) RY*( 7) C 6 s( 50.60%)p 0.01( 0.57%)d 0.97( 48.83%) 122. (0.00003) RY*( 8) C 6 s( 12.37%)p 0.41( 5.12%)d 6.67( 82.51%) 123. (0.00003) RY*( 9) C 6 s( 6.04%)p 1.13( 6.82%)d14.43( 87.14%) 124. (0.00001) RY*(10) C 6 s( 31.95%)p 0.01( 0.35%)d 2.12( 67.70%) 125. (0.00479) RY*( 1) C 7 s( 0.66%)p99.99( 94.05%)d 8.05( 5.29%) 0.0000 -0.0073 0.0788 0.0177 -0.0085 -0.8120 0.0150 0.5277 0.0048 0.0488 0.1257 0.0745 -0.0101 0.1733 0.0381 126. (0.00457) RY*( 2) C 7 s( 0.02%)p99.99( 96.72%)d99.99( 3.26%) -0.0000 0.0004 -0.0100 0.0100 -0.0110 0.5345 -0.0008 0.7932 -0.0051 0.2286 0.1480 0.0275 0.0258 -0.0941 0.0210 127. (0.00091) RY*( 3) C 7 s( 45.57%)p 1.16( 52.88%)d 0.03( 1.55%) -0.0000 0.0003 0.6750 -0.0078 0.0054 0.1168 -0.0008 0.1156 0.0013 -0.7084 0.0992 0.0572 -0.0318 -0.0014 -0.0372 128. (0.00081) RY*( 4) C 7 s( 46.46%)p 0.83( 38.47%)d 0.32( 15.07%) -0.0000 0.0027 0.6812 0.0254 -0.0019 -0.0197 -0.0049 -0.1517 0.0037 0.6010 0.0542 -0.3097 0.1919 0.0201 -0.1209 129. (0.00063) RY*( 5) C 7 s( 3.25%)p 0.42( 1.35%)d29.34( 95.40%) -0.0000 0.0007 0.1802 0.0055 0.0039 0.0156 0.0016 -0.0219 -0.0108 0.1125 -0.3817 0.5435 0.3677 -0.0440 0.6130 130. (0.00033) RY*( 6) C 7 s( 3.71%)p 1.95( 7.21%)d24.03( 89.08%) -0.0000 0.0003 0.1906 -0.0271 -0.0029 0.0202 -0.0019 -0.0757 -0.0123 0.2566 -0.0317 0.5612 -0.7328 -0.0507 -0.1877 131. (0.00013) RY*( 7) C 7 s( 1.98%)p 1.83( 3.64%)d47.56( 94.38%) -0.0000 0.0003 -0.0099 0.1405 -0.0191 0.1890 -0.0085 0.0127 -0.0034 0.0061 -0.1655 0.0556 0.0057 0.9513 -0.0913 132. (0.00008) RY*( 8) C 7 s( 28.56%)p 0.11( 3.27%)d 2.39( 68.17%) 133. (0.00006) RY*( 9) C 7 s( 45.17%)p 0.05( 2.36%)d 1.16( 52.47%) 134. (0.00003) RY*(10) C 7 s( 24.66%)p 0.01( 0.14%)d 3.05( 75.20%) 135. (0.00742) RY*( 1) C 8 s( 2.62%)p36.43( 95.40%)d 0.76( 1.98%) 0.0000 0.0385 0.1498 -0.0476 0.0079 0.1453 0.0262 -0.9315 0.0100 -0.2535 0.0544 -0.0312 0.0436 -0.1180 -0.0077 136. (0.00398) RY*( 2) C 8 s( 0.90%)p99.99( 93.14%)d 6.59( 5.96%) -0.0000 -0.0167 0.0936 -0.0006 0.0152 0.9192 0.0023 0.0459 0.0025 0.2899 0.0062 0.0303 -0.1019 0.2195 -0.0079 137. (0.00246) RY*( 3) C 8 s( 0.02%)p99.99( 3.95%)d99.99( 96.02%) 0.0000 -0.0005 0.0156 0.0002 0.0041 -0.0876 0.0063 -0.0359 -0.0161 0.1740 0.3147 -0.3496 -0.5757 -0.1130 -0.6283 138. (0.00147) RY*( 4) C 8 s( 45.98%)p 0.04( 2.06%)d 1.13( 51.96%) 0.0000 -0.0011 0.6768 -0.0411 -0.0034 0.0231 0.0247 0.1375 0.0073 0.0222 -0.5310 -0.3012 0.0137 -0.3819 -0.0302 139. (0.00071) RY*( 5) C 8 s( 0.07%)p28.62( 2.08%)d99.99( 97.85%) -0.0000 -0.0018 -0.0106 0.0247 -0.0043 -0.0014 -0.0051 -0.0337 0.0064 0.1399 -0.1000 0.7159 -0.4669 -0.4763 0.1054 140. (0.00053) RY*( 6) C 8 s( 25.36%)p 0.33( 8.40%)d 2.61( 66.24%) 0.0000 0.0143 0.4995 -0.0624 0.0202 -0.1944 0.0271 0.0009 0.0151 -0.2117 -0.0007 0.2277 -0.3914 0.6700 0.0918 141. (0.00035) RY*( 7) C 8 s( 2.47%)p36.85( 90.94%)d 2.67( 6.59%) 0.0000 0.0011 0.1211 0.1001 0.0027 -0.2938 0.0015 -0.2832 0.0071 0.8619 -0.0252 -0.0068 0.1353 0.1689 0.1355 142. (0.00022) RY*( 8) C 8 s( 26.50%)p 0.10( 2.52%)d 2.68( 70.98%) -0.0000 -0.0132 0.4952 0.1399 -0.0031 0.0219 -0.0247 0.1545 -0.0091 -0.0111 0.6982 0.2161 0.3591 -0.2060 -0.0652 143. (0.00010) RY*( 9) C 8 s( 91.90%)p 0.02( 1.41%)d 0.07( 6.69%) 144. (0.00003) RY*(10) C 8 s( 4.35%)p 0.06( 0.24%)d21.92( 95.41%) 145. (0.00156) RY*( 1) O 9 s( 0.02%)p99.99( 91.01%)d99.99( 8.97%) 0.0000 -0.0002 -0.0047 0.0125 0.0002 0.1490 0.0017 0.3725 -0.0042 -0.8655 -0.0839 0.1314 0.1593 0.0499 0.1938 146. (0.00127) RY*( 2) O 9 s( 4.80%)p17.80( 85.49%)d 2.02( 9.71%) -0.0000 0.0032 0.2191 -0.0055 0.0078 0.7166 0.0002 -0.5715 0.0030 -0.1209 -0.1582 -0.1169 0.0522 -0.2324 0.0412 147. (0.00014) RY*( 3) O 9 s( 44.76%)p 1.10( 49.29%)d 0.13( 5.94%) 0.0000 -0.0092 0.5322 0.4053 -0.0121 0.3743 -0.0046 0.5153 -0.0054 0.2952 0.2220 0.0727 0.0189 0.0496 0.0454 148. (0.00009) RY*( 4) O 9 s( 46.56%)p 1.10( 51.23%)d 0.05( 2.21%) 149. (0.00006) RY*( 5) O 9 s( 4.93%)p 1.98( 9.76%)d17.30( 85.31%) 150. (0.00003) RY*( 6) O 9 s( 72.44%)p 0.01( 0.99%)d 0.37( 26.57%) 151. (0.00001) RY*( 7) O 9 s( 3.46%)p 1.10( 3.82%)d26.76( 92.71%) 152. (0.00002) RY*( 8) O 9 s( 1.12%)p 2.66( 2.97%)d85.66( 95.91%) 153. (0.00002) RY*( 9) O 9 s( 7.08%)p 0.14( 1.03%)d12.97( 91.89%) 154. (0.00001) RY*(10) O 9 s( 14.84%)p 0.32( 4.74%)d 5.42( 80.42%) 155. (0.00236) RY*( 1) H 10 s(100.00%) 0.0108 0.9999 156. (0.00794) RY*( 1) C 11 s( 1.90%)p47.76( 90.79%)d 3.85( 7.31%) 0.0000 0.0421 0.1212 -0.0504 -0.0344 0.9238 0.0359 -0.2199 0.0028 0.0605 -0.2685 0.0278 -0.0133 0.0025 0.0084 157. (0.00465) RY*( 2) C 11 s( 2.27%)p40.06( 91.12%)d 2.90( 6.60%) -0.0000 0.0184 0.1386 -0.0566 -0.0370 -0.1611 -0.0161 -0.9306 -0.0008 -0.1330 0.2524 -0.0214 0.0161 -0.0259 -0.0308 158. (0.00180) RY*( 3) C 11 s( 9.16%)p 7.26( 66.47%)d 2.66( 24.38%) -0.0000 -0.0027 0.3017 0.0243 -0.0118 -0.0624 0.0104 0.0827 -0.0173 -0.8083 -0.3615 -0.1916 0.2300 -0.1444 0.0508 159. (0.00087) RY*( 4) C 11 s( 27.15%)p 0.12( 3.39%)d 2.56( 69.46%) -0.0000 -0.0020 0.5188 0.0482 -0.0239 -0.1454 -0.0020 0.0248 0.0205 0.1055 -0.1923 0.6040 -0.3862 -0.3757 -0.0509 160. (0.00043) RY*( 5) C 11 s( 1.81%)p19.26( 34.88%)d34.97( 63.31%) 0.0000 -0.0033 0.1306 0.0320 -0.0036 -0.2366 0.0064 -0.1543 -0.0086 0.5186 -0.5725 -0.4503 0.1936 -0.2327 0.1045 161. (0.00021) RY*( 6) C 11 s( 56.68%)p 0.12( 6.79%)d 0.64( 36.53%) -0.0000 0.0058 0.7428 0.1223 -0.0256 0.0798 -0.0123 0.1865 -0.0071 0.1611 0.4409 -0.3180 0.0855 0.2320 0.0931 162. (0.00007) RY*( 7) C 11 s( 26.34%)p 0.11( 2.86%)d 2.69( 70.80%) 163. (0.00005) RY*( 8) C 11 s( 52.81%)p 0.04( 2.10%)d 0.85( 45.08%) 164. (0.00001) RY*( 9) C 11 s( 0.68%)p 2.55( 1.74%)d99.99( 97.57%) 165. (0.00001) RY*(10) C 11 s( 21.26%)p 0.00( 0.06%)d 3.70( 78.68%) 166. (0.00520) RY*( 1) N 12 s( 6.89%)p13.31( 91.69%)d 0.21( 1.42%) 0.0000 0.0090 0.2622 0.0083 0.0124 0.1338 -0.0268 -0.9344 0.0015 0.1582 -0.0720 0.0153 -0.0042 -0.0753 0.0557 167. (0.00292) RY*( 2) N 12 s( 0.27%)p99.99( 96.61%)d11.57( 3.12%) 0.0000 0.0066 0.0507 -0.0091 0.0081 -0.5039 0.0018 -0.1989 0.0024 -0.8201 0.0071 0.1539 0.0736 0.0456 -0.0021 168. (0.00135) RY*( 3) N 12 s( 0.36%)p99.99( 95.93%)d10.41( 3.72%) 0.0000 0.0102 0.0507 -0.0299 0.0313 -0.8423 0.0088 -0.0317 -0.0023 0.4978 0.1144 -0.1404 -0.0641 -0.0026 0.0167 169. (0.00038) RY*( 4) N 12 s( 20.77%)p 0.14( 2.82%)d 3.68( 76.41%) 0.0000 0.0115 0.4538 -0.0410 0.0358 0.0245 0.0131 0.1605 -0.0099 0.0156 0.4086 0.3592 0.0824 -0.6788 -0.0248 170. (0.00012) RY*( 5) N 12 s( 59.80%)p 0.08( 4.72%)d 0.59( 35.48%) 0.0000 -0.0050 0.7560 -0.1627 0.0055 0.0688 -0.0189 0.1742 0.0153 -0.1069 0.0460 -0.4723 -0.0059 0.3276 0.1491 171. (0.00006) RY*( 6) N 12 s( 9.26%)p 0.54( 5.01%)d 9.26( 85.73%) 172. (0.00005) RY*( 7) N 12 s( 2.33%)p 0.64( 1.50%)d41.26( 96.17%) 173. (0.00001) RY*( 8) N 12 s( 0.26%)p 3.13( 0.81%)d99.99( 98.93%) 174. (0.00002) RY*( 9) N 12 s( 5.40%)p 0.28( 1.52%)d17.22( 93.08%) 175. (0.00000) RY*(10) N 12 s( 94.73%)p 0.00( 0.04%)d 0.06( 5.23%) 176. (0.00633) RY*( 1) C 13 s( 0.21%)p99.99( 92.68%)d34.26( 7.11%) 0.0000 0.0240 0.0359 -0.0147 -0.0189 -0.7995 0.0109 -0.4995 0.0021 0.1943 0.1033 -0.0483 0.0120 -0.2129 -0.1123 177. (0.00475) RY*( 2) C 13 s( 0.48%)p99.99( 97.95%)d 3.30( 1.57%) -0.0000 -0.0187 0.0393 0.0535 -0.0120 -0.5132 -0.0075 0.6294 0.0180 -0.5652 -0.0348 -0.0112 -0.0546 -0.1003 0.0366 178. (0.00227) RY*( 3) C 13 s( 15.53%)p 4.39( 68.27%)d 1.04( 16.20%) 0.0000 -0.0131 0.3934 0.0200 -0.0133 -0.0741 0.0201 0.4712 0.0002 0.6742 -0.0935 0.2215 0.0820 -0.2934 0.1065 179. (0.00127) RY*( 4) C 13 s( 39.21%)p 0.56( 21.85%)d 0.99( 38.95%) 0.0000 0.0092 0.6168 -0.1071 0.0054 0.2003 0.0208 -0.2751 -0.0055 -0.3197 -0.2155 -0.1117 -0.3161 -0.4584 0.1434 180. (0.00084) RY*( 5) C 13 s( 4.99%)p 1.44( 7.20%)d17.61( 87.81%) 0.0000 -0.0021 0.2007 0.0978 -0.0016 -0.1167 -0.0019 0.0981 -0.0140 0.2204 0.0663 -0.6868 -0.3351 0.4456 0.3021 181. (0.00067) RY*( 6) C 13 s( 0.48%)p 4.13( 2.00%)d99.99( 97.52%) 0.0000 -0.0021 -0.0381 0.0581 -0.0069 -0.0356 0.0053 0.0670 0.0013 0.1190 -0.3944 0.1263 -0.5996 0.1623 -0.6464 182. (0.00041) RY*( 7) C 13 s( 37.65%)p 0.11( 4.11%)d 1.55( 58.24%) -0.0000 0.0062 0.6136 0.0020 0.0094 -0.0936 0.0053 -0.1058 0.0129 -0.1443 0.0103 0.3075 0.3130 0.6053 -0.1530 183. (0.00009) RY*( 8) C 13 s( 18.24%)p 0.21( 3.85%)d 4.27( 77.91%) 184. (0.00008) RY*( 9) C 13 s( 58.11%)p 0.03( 1.56%)d 0.69( 40.33%) 185. (0.00001) RY*(10) C 13 s( 25.22%)p 0.02( 0.60%)d 2.94( 74.18%) 186. (0.00434) RY*( 1) C 14 s( 0.05%)p99.99( 92.89%)d99.99( 7.06%) -0.0000 -0.0136 0.0008 0.0166 0.0195 0.6868 0.0059 0.0523 0.0203 0.6736 0.0378 -0.2201 -0.1088 -0.0919 -0.0220 187. (0.00296) RY*( 2) C 14 s( 0.11%)p99.99( 98.23%)d15.03( 1.66%) -0.0000 -0.0096 0.0308 0.0079 0.0100 -0.4991 0.0271 -0.6470 -0.0158 0.5599 -0.0696 0.0063 -0.0401 -0.0107 0.0998 188. (0.00071) RY*( 3) C 14 s( 36.72%)p 0.40( 14.83%)d 1.32( 48.45%) 0.0000 0.0009 0.6034 0.0560 -0.0175 -0.1695 0.0023 0.3148 0.0021 0.1418 0.0039 -0.2860 0.0155 0.5613 0.2956 189. (0.00061) RY*( 4) C 14 s( 1.40%)p46.19( 64.46%)d24.47( 34.15%) 0.0000 -0.0021 0.1181 0.0030 -0.0021 -0.3843 -0.0040 0.6012 0.0015 0.3680 -0.1100 0.2979 -0.1365 -0.3527 -0.3124 190. (0.00041) RY*( 5) C 14 s( 57.84%)p 0.29( 16.54%)d 0.44( 25.63%) 0.0000 0.0030 0.7578 0.0637 -0.0123 0.2377 -0.0068 -0.2794 -0.0055 -0.1749 -0.0750 0.2958 0.0088 -0.4037 0.0114 191. (0.00009) RY*( 6) C 14 s( 2.90%)p 0.48( 1.40%)d32.97( 95.70%) 192. (0.00005) RY*( 7) C 14 s( 47.15%)p 0.02( 0.75%)d 1.10( 52.09%) 193. (0.00002) RY*( 8) C 14 s( 1.36%)p 3.65( 4.96%)d68.99( 93.68%) 194. (0.00002) RY*( 9) C 14 s( 50.76%)p 0.01( 0.53%)d 0.96( 48.70%) 195. (0.00003) RY*(10) C 14 s( 1.76%)p 3.15( 5.53%)d52.78( 92.71%) 196. (0.00475) RY*( 1) C 15 s( 0.04%)p99.99( 92.50%)d99.99( 7.46%) -0.0000 -0.0127 0.0132 0.0052 -0.0040 -0.0440 -0.0174 -0.5427 0.0246 0.7922 0.0742 0.0692 0.1851 0.1041 -0.1387 197. (0.00267) RY*( 2) C 15 s( 0.09%)p99.99( 97.63%)d25.94( 2.28%) 0.0000 0.0090 0.0230 -0.0165 0.0258 -0.8202 0.0137 -0.4275 0.0112 -0.3462 0.0776 -0.0969 -0.0230 -0.0014 -0.0828 198. (0.00072) RY*( 3) C 15 s( 0.12%)p27.46( 3.42%)d99.99( 96.46%) -0.0000 -0.0004 0.0353 -0.0010 0.0044 -0.0836 -0.0061 0.1320 -0.0054 0.0984 -0.3531 -0.1759 -0.4574 0.7273 -0.2660 199. (0.00042) RY*( 4) C 15 s( 17.19%)p 4.20( 72.21%)d 0.62( 10.60%) 0.0000 0.0011 0.4057 0.0853 0.0049 0.4724 0.0036 -0.5964 -0.0053 -0.3784 -0.0345 -0.1287 0.0250 0.2301 0.1863 200. (0.00026) RY*( 5) C 15 s( 78.40%)p 0.19( 14.58%)d 0.09( 7.03%) 0.0000 0.0022 0.8791 0.1058 0.0049 -0.2190 0.0131 0.2494 -0.0107 0.1878 -0.1312 0.1318 -0.0414 -0.1744 0.0595 201. (0.00009) RY*( 6) C 15 s( 4.55%)p 0.44( 2.00%)d20.54( 93.45%) 202. (0.00004) RY*( 7) C 15 s( 62.50%)p 0.00( 0.29%)d 0.60( 37.21%) 203. (0.00001) RY*( 8) C 15 s( 18.73%)p 0.21( 3.96%)d 4.13( 77.31%) 204. (0.00001) RY*( 9) C 15 s( 17.88%)p 0.30( 5.34%)d 4.30( 76.78%) 205. (0.00002) RY*(10) C 15 s( 0.55%)p14.85( 8.20%)d99.99( 91.25%) 206. (0.00485) RY*( 1) C 16 s( 2.77%)p32.65( 90.54%)d 2.41( 6.69%) -0.0000 -0.0089 0.1661 0.0085 -0.0144 -0.6953 -0.0127 -0.6421 0.0025 0.0964 -0.1667 0.1013 -0.0254 -0.0112 0.1676 207. (0.00382) RY*( 2) C 16 s( 0.00%)p 1.00( 95.68%)d 0.05( 4.32%) -0.0000 0.0002 0.0016 0.0005 0.0069 -0.3619 -0.0046 0.2613 0.0164 -0.8702 0.0124 0.1254 0.1293 0.0953 -0.0390 208. (0.00190) RY*( 3) C 16 s( 1.35%)p64.74( 87.42%)d 8.32( 11.23%) 0.0000 0.0010 0.1153 0.0143 -0.0078 -0.5209 0.0111 0.6562 0.0067 0.4148 -0.0865 -0.1466 -0.0491 0.2841 0.0135 209. (0.00061) RY*( 4) C 16 s( 0.07%)p 1.46( 0.11%)d99.99( 99.82%) 0.0000 -0.0001 0.0264 0.0051 0.0051 -0.0085 -0.0068 0.0215 -0.0060 0.0203 0.4329 -0.2659 0.5283 -0.0517 0.6770 210. (0.00026) RY*( 5) C 16 s( 89.04%)p 0.05( 4.82%)d 0.07( 6.14%) 0.0000 0.0029 0.9436 -0.0104 0.0016 0.2119 0.0076 -0.0285 -0.0041 -0.0493 -0.0010 0.0134 0.1293 0.1780 -0.1130 211. (0.00024) RY*( 6) C 16 s( 3.45%)p 1.26( 4.36%)d26.71( 92.19%) -0.0000 0.0004 0.1857 -0.0048 0.0101 -0.0360 -0.0055 0.0472 0.0218 -0.1988 -0.0337 -0.6249 -0.5765 -0.4011 0.1922 212. (0.00018) RY*( 7) C 16 s( 2.87%)p 3.43( 9.82%)d30.47( 87.31%) -0.0000 0.0000 0.1670 -0.0276 0.0066 -0.1549 -0.0085 0.2389 -0.0047 0.1305 0.1400 0.4048 0.1220 -0.8144 -0.1078 213. (0.00007) RY*( 8) C 16 s( 33.71%)p 0.12( 3.93%)d 1.85( 62.35%) 214. (0.00005) RY*( 9) C 16 s( 40.94%)p 0.08( 3.38%)d 1.36( 55.68%) 215. (0.00001) RY*(10) C 16 s( 25.84%)p 0.00( 0.04%)d 2.87( 74.12%) 216. (0.00472) RY*( 1) C 17 s( 0.03%)p99.99( 92.46%)d99.99( 7.51%) -0.0000 0.0128 -0.0093 -0.0041 0.0234 0.6865 0.0034 0.0883 0.0188 0.6668 -0.0491 0.2191 0.1047 0.1032 0.0557 217. (0.00263) RY*( 2) C 17 s( 0.05%)p99.99( 97.61%)d46.57( 2.34%) -0.0000 -0.0090 -0.0074 0.0192 -0.0122 0.4227 -0.0236 0.7114 0.0164 -0.5388 -0.0891 0.0291 -0.0514 -0.0438 0.1004 218. (0.00071) RY*( 3) C 17 s( 0.61%)p 2.15( 1.30%)d99.99( 98.09%) -0.0000 -0.0000 0.0767 0.0138 -0.0056 -0.0536 0.0085 0.0879 0.0070 0.0480 0.0805 -0.4806 0.0587 0.7456 0.4290 219. (0.00040) RY*( 4) C 17 s( 12.63%)p 6.15( 77.72%)d 0.76( 9.64%) -0.0000 0.0008 0.3453 0.0844 0.0062 0.4833 0.0017 -0.6086 0.0012 -0.4162 -0.1612 -0.0028 -0.1695 0.1803 -0.0959 220. (0.00025) RY*( 5) C 17 s( 83.17%)p 0.13( 10.42%)d 0.08( 6.41%) -0.0000 0.0021 0.9039 0.1209 0.0134 -0.2064 0.0070 0.2033 0.0088 0.1413 -0.0647 0.1415 0.0916 -0.1249 0.1262 221. (0.00009) RY*( 6) C 17 s( 4.84%)p 0.41( 2.01%)d19.24( 93.15%) 222. (0.00004) RY*( 7) C 17 s( 63.26%)p 0.01( 0.33%)d 0.58( 36.41%) 223. (0.00002) RY*( 8) C 17 s( 2.06%)p 3.52( 7.25%)d44.03( 90.69%) 224. (0.00001) RY*( 9) C 17 s( 19.19%)p 0.19( 3.59%)d 4.02( 77.21%) 225. (0.00001) RY*(10) C 17 s( 14.20%)p 0.52( 7.44%)d 5.52( 78.36%) 226. (0.00485) RY*( 1) C 18 s( 0.11%)p99.99( 94.18%)d50.50( 5.71%) 0.0000 -0.0113 0.0264 0.0175 -0.0035 0.2755 0.0112 0.5794 -0.0254 -0.7276 0.0616 0.0567 0.1539 0.1053 -0.1237 227. (0.00319) RY*( 2) C 18 s( 0.09%)p99.99( 98.04%)d20.62( 1.87%) 0.0000 0.0108 0.0280 -0.0008 -0.0261 0.8257 -0.0228 0.2434 -0.0073 0.4880 0.0610 -0.0876 -0.0490 -0.0681 -0.0153 228. (0.00060) RY*( 3) C 18 s( 0.59%)p99.99( 95.41%)d 6.82( 4.01%) -0.0000 0.0022 0.0725 0.0248 0.0050 0.4718 -0.0045 -0.7458 -0.0007 -0.4185 -0.0848 0.1210 -0.0504 -0.0894 -0.0877 229. (0.00061) RY*( 4) C 18 s( 4.36%)p 0.02( 0.07%)d21.90( 95.57%) -0.0000 0.0007 0.2078 0.0216 0.0034 0.0127 -0.0090 -0.0117 -0.0010 0.0168 -0.3031 -0.2398 -0.4427 0.7348 -0.2652 230. (0.00037) RY*( 5) C 18 s( 91.02%)p 0.01( 0.84%)d 0.09( 8.15%) -0.0000 0.0018 0.9501 0.0866 -0.0111 -0.0564 -0.0078 0.0648 0.0155 0.0235 -0.0405 0.1271 0.0320 -0.1547 0.1968 231. (0.00009) RY*( 6) C 18 s( 1.96%)p 0.88( 1.73%)d49.11( 96.31%) 232. (0.00004) RY*( 7) C 18 s( 65.47%)p 0.00( 0.08%)d 0.53( 34.45%) 233. (0.00003) RY*( 8) C 18 s( 2.15%)p 2.23( 4.80%)d43.19( 93.05%) 234. (0.00001) RY*( 9) C 18 s( 20.58%)p 0.07( 1.45%)d 3.79( 77.97%) 235. (0.00001) RY*(10) C 18 s( 13.70%)p 0.26( 3.54%)d 6.04( 82.76%) 236. (0.00128) RY*( 1) H 19 s(100.00%) -0.0020 1.0000 237. (0.00105) RY*( 1) H 20 s(100.00%) -0.0018 1.0000 238. (0.00265) RY*( 1) C 21 s( 0.00%)p 1.00( 92.09%)d 0.09( 7.91%) 0.0000 -0.0003 0.0012 0.0004 0.0068 0.3658 -0.0049 -0.2624 0.0158 0.8473 0.0178 0.1661 0.1791 0.1307 -0.0454 239. (0.00062) RY*( 2) C 21 s( 0.16%)p99.99( 34.11%)d99.99( 65.73%) -0.0000 -0.0031 0.0390 0.0069 0.0108 0.2186 -0.0125 -0.4824 -0.0085 -0.2454 -0.1970 -0.4161 -0.0759 0.6627 -0.0202 240. (0.00039) RY*( 3) C 21 s( 16.71%)p 4.86( 81.24%)d 0.12( 2.05%) -0.0000 -0.0130 0.4077 0.0264 0.0123 -0.6958 0.0123 -0.5583 -0.0014 0.1273 0.0352 0.0291 0.0460 -0.1213 -0.0400 241. (0.00004) RY*( 4) C 21 s( 5.76%)p10.13( 58.36%)d 6.23( 35.88%) 242. (0.00001) RY*( 5) C 21 s( 83.03%)p 0.20( 16.77%)d 0.00( 0.21%) 243. (0.00001) RY*( 6) C 21 s( 0.38%)p 0.89( 0.33%)d99.99( 99.29%) 244. (0.00001) RY*( 7) C 21 s( 0.29%)p21.74( 6.21%)d99.99( 93.50%) 245. (0.00001) RY*( 8) C 21 s( 0.44%)p12.22( 5.32%)d99.99( 94.25%) 246. (0.00000) RY*( 9) C 21 s( 93.08%)p 0.04( 3.98%)d 0.03( 2.94%) 247. (0.00001) RY*(10) C 21 s( 0.18%)p10.02( 1.81%)d99.99( 98.01%) 248. (0.00092) RY*( 1) H 22 s(100.00%) -0.0007 1.0000 249. (0.00091) RY*( 1) H 23 s(100.00%) -0.0006 1.0000 250. (0.00106) RY*( 1) H 24 s(100.00%) -0.0016 1.0000 251. (0.00108) RY*( 1) H 25 s(100.00%) -0.0018 1.0000 252. (0.00102) RY*( 1) H 26 s(100.00%) -0.0017 1.0000 253. (0.00190) RY*( 1) H 27 s(100.00%) -0.0055 1.0000 254. (0.00104) RY*( 1) H 28 s(100.00%) -0.0018 1.0000 255. (0.00078) RY*( 1) H 29 s(100.00%) -0.0013 1.0000 256. (0.00085) RY*( 1) H 30 s(100.00%) -0.0012 1.0000 257. (0.00051) RY*( 1) H 31 s(100.00%) -0.0008 1.0000 258. (0.00174) RY*( 1) H 32 s(100.00%) -0.0044 1.0000 259. (0.00176) RY*( 1) H 33 s(100.00%) -0.0044 1.0000 260. (0.00835) BD*( 1) C 1 - O 2 ( 68.74%) 0.8291* C 1 s( 20.67%)p 3.83( 79.06%)d 0.01( 0.27%) 0.0002 0.4532 -0.0355 -0.0020 -0.6080 -0.0114 0.6447 0.0512 0.0479 0.0148 -0.0442 -0.0031 0.0047 -0.0041 -0.0263 ( 31.26%) -0.5591* O 2 s( 29.12%)p 2.43( 70.83%)d 0.00( 0.06%) -0.0001 0.5395 -0.0079 0.0003 0.5491 0.0175 -0.6343 0.0112 -0.0624 0.0087 -0.0136 -0.0016 0.0088 -0.0124 -0.0120 261. (0.00718) BD*( 1) C 1 - H 31 ( 38.41%) 0.6198* C 1 s( 26.20%)p 2.81( 73.73%)d 0.00( 0.07%) 0.0001 -0.5118 0.0051 0.0002 -0.7342 0.0136 -0.3097 0.0036 -0.3196 0.0052 -0.0163 -0.0144 -0.0060 -0.0132 0.0062 ( 61.59%) -0.7848* H 31 s(100.00%) -1.0000 -0.0008 262. (0.01900) BD*( 1) C 1 - H 32 ( 39.05%) 0.6249* C 1 s( 26.61%)p 2.75( 73.31%)d 0.00( 0.07%) 0.0001 0.5158 0.0110 0.0005 -0.2822 0.0185 -0.6614 -0.0004 0.4645 0.0041 0.0135 -0.0070 -0.0191 -0.0114 -0.0008 ( 60.95%) -0.7807* H 32 s(100.00%) 1.0000 0.0044 263. (0.01902) BD*( 1) C 1 - H 33 ( 39.05%) 0.6249* C 1 s( 26.61%)p 2.75( 73.32%)d 0.00( 0.07%) -0.0001 -0.5157 -0.0111 -0.0005 -0.0902 -0.0181 0.2144 0.0012 0.8238 -0.0060 -0.0010 0.0047 -0.0117 0.0008 -0.0238 ( 60.95%) -0.7807* H 33 s(100.00%) -1.0000 -0.0044 264. (0.02876) BD*( 1) O 2 - C 3 ( 32.38%) 0.5690* O 2 s( 32.63%)p 2.06( 67.30%)d 0.00( 0.07%) -0.0000 0.5713 -0.0011 0.0001 -0.7591 -0.0053 -0.1445 0.0015 -0.2754 -0.0008 0.0131 0.0147 0.0083 0.0106 -0.0091 ( 67.62%) -0.8223* C 3 s( 24.32%)p 3.10( 75.47%)d 0.01( 0.21%) -0.0002 0.4926 -0.0234 -0.0050 0.8197 0.0323 0.0798 0.0198 0.2732 0.0168 0.0114 0.0242 0.0036 0.0339 -0.0151 265. (0.02554) BD*( 1) C 3 - C 4 ( 49.44%) 0.7031* C 3 s( 40.25%)p 1.48( 59.72%)d 0.00( 0.03%) 0.0002 -0.6344 -0.0055 0.0005 0.2173 -0.0075 0.6814 0.0033 0.2926 -0.0013 -0.0085 -0.0032 -0.0098 0.0102 0.0041 ( 50.56%) -0.7111* C 4 s( 34.00%)p 1.94( 65.95%)d 0.00( 0.05%) 0.0001 -0.5831 0.0063 -0.0026 -0.3182 -0.0258 -0.6735 0.0007 -0.3224 -0.0077 -0.0102 -0.0060 -0.0128 0.0102 0.0074 266. (0.38919) BD*( 2) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0001 0.0005 -0.0001 0.2745 -0.0027 0.3041 -0.0026 -0.9120 0.0070 -0.0076 0.0114 0.0070 -0.0010 0.0127 ( 50.00%) -0.7071* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0008 0.0003 0.0002 0.2764 -0.0023 0.3049 -0.0027 -0.9111 0.0075 0.0058 0.0020 -0.0169 -0.0063 -0.0110 267. (0.03500) BD*( 1) C 3 - C 8 ( 49.73%) 0.7052* C 3 s( 35.27%)p 1.83( 64.68%)d 0.00( 0.05%) 0.0003 -0.5939 -0.0053 -0.0025 0.4500 -0.0285 -0.6605 0.0011 -0.0847 -0.0083 0.0159 0.0031 -0.0039 0.0096 0.0095 ( 50.27%) -0.7090* C 8 s( 36.37%)p 1.75( 63.59%)d 0.00( 0.04%) -0.0000 -0.6030 -0.0072 -0.0001 -0.4993 -0.0027 0.6197 -0.0111 0.0488 -0.0041 0.0179 0.0022 -0.0005 0.0027 0.0097 268. (0.01480) BD*( 1) C 4 - C 5 ( 49.11%) 0.7008* C 4 s( 36.03%)p 1.77( 63.94%)d 0.00( 0.03%) 0.0002 -0.6001 0.0093 0.0004 0.7594 0.0098 0.0433 0.0284 0.2444 0.0125 0.0026 -0.0087 -0.0007 -0.0136 0.0087 ( 50.89%) -0.7134* C 5 s( 34.34%)p 1.91( 65.61%)d 0.00( 0.04%) -0.0001 -0.5860 0.0094 0.0001 -0.7717 -0.0213 -0.0111 0.0306 -0.2431 0.0040 -0.0030 -0.0112 -0.0022 -0.0147 0.0082 269. (0.01266) BD*( 1) C 4 - H 30 ( 37.96%) 0.6161* C 4 s( 29.93%)p 2.34( 70.02%)d 0.00( 0.05%) -0.0003 0.5469 0.0118 -0.0020 0.4945 -0.0165 -0.6708 0.0022 -0.0741 -0.0040 -0.0181 -0.0010 0.0029 -0.0042 -0.0116 ( 62.04%) -0.7877* H 30 s(100.00%) 1.0000 0.0012 270. (0.01393) BD*( 1) C 5 - C 6 ( 50.07%) 0.7076* C 5 s( 35.80%)p 1.79( 64.16%)d 0.00( 0.04%) 0.0000 0.5983 -0.0076 0.0009 -0.4841 -0.0342 0.6335 -0.0031 0.0679 -0.0117 -0.0146 -0.0013 0.0046 -0.0072 -0.0104 ( 49.93%) -0.7066* C 6 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) -0.0000 0.5989 -0.0112 -0.0003 0.4681 -0.0147 -0.6439 -0.0300 -0.0761 -0.0140 -0.0162 -0.0006 0.0020 -0.0017 -0.0105 271. (0.30764) BD*( 2) C 5 - C 6 ( 48.45%) 0.6961* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0009 -0.0002 -0.0000 0.2817 -0.0040 0.3133 -0.0042 -0.9066 0.0133 0.0044 0.0045 -0.0157 -0.0070 -0.0086 ( 51.55%) -0.7180* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0011 0.0001 0.0003 0.2904 -0.0034 0.3187 -0.0005 -0.9020 0.0060 0.0030 -0.0163 0.0105 0.0084 -0.0029 272. (0.01192) BD*( 1) C 5 - H 29 ( 37.89%) 0.6156* C 5 s( 29.82%)p 2.35( 70.13%)d 0.00( 0.05%) -0.0003 0.5459 0.0134 -0.0005 -0.2975 0.0035 -0.7063 0.0132 -0.3371 0.0059 0.0110 0.0058 0.0135 -0.0114 -0.0066 ( 62.11%) -0.7881* H 29 s(100.00%) 1.0000 0.0013 273. (0.02138) BD*( 1) C 6 - C 7 ( 51.50%) 0.7176* C 6 s( 33.93%)p 1.95( 66.03%)d 0.00( 0.04%) 0.0001 0.5825 -0.0056 0.0021 0.2633 -0.0154 0.6936 0.0170 0.3306 -0.0004 0.0103 0.0063 0.0127 -0.0089 -0.0065 ( 48.50%) -0.6964* C 7 s( 35.33%)p 1.83( 64.64%)d 0.00( 0.03%) -0.0003 0.5943 -0.0033 0.0007 -0.3026 -0.0164 -0.6804 0.0028 -0.3027 -0.0060 0.0070 0.0046 0.0102 -0.0100 -0.0062 274. (0.01263) BD*( 1) C 6 - H 28 ( 37.24%) 0.6103* C 6 s( 30.15%)p 2.31( 69.80%)d 0.00( 0.05%) -0.0003 0.5490 0.0130 -0.0012 -0.7911 0.0157 -0.0334 -0.0070 -0.2658 0.0010 0.0008 0.0123 0.0010 0.0167 -0.0085 ( 62.76%) -0.7922* H 28 s(100.00%) 1.0000 0.0018 275. (0.02798) BD*( 1) C 7 - C 8 ( 49.67%) 0.7048* C 7 s( 32.94%)p 2.03( 67.02%)d 0.00( 0.04%) 0.0001 -0.5739 0.0031 -0.0013 -0.7822 -0.0003 -0.0483 -0.0112 -0.2362 -0.0070 -0.0019 -0.0097 -0.0021 -0.0152 0.0091 ( 50.33%) -0.7094* C 8 s( 38.60%)p 1.59( 61.37%)d 0.00( 0.03%) 0.0002 -0.6213 -0.0062 -0.0019 0.7493 -0.0155 -0.0192 -0.0156 0.2265 -0.0109 0.0006 -0.0080 0.0008 -0.0147 0.0059 276. (0.41399) BD*( 2) C 7 - C 8 ( 46.53%) 0.6821* C 7 s( 0.02%)p99.99( 99.96%)d 1.87( 0.03%) -0.0002 -0.0124 -0.0000 0.0002 0.2701 -0.0025 0.2790 0.0006 -0.9213 -0.0008 0.0034 -0.0144 0.0029 0.0061 -0.0049 ( 53.47%) -0.7312* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 -0.0027 0.0001 0.0008 0.2812 -0.0026 0.2958 -0.0006 -0.9127 0.0020 -0.0069 0.0122 0.0071 -0.0016 0.0127 277. (0.04508) BD*( 1) C 7 - C 11 ( 47.65%) 0.6903* C 7 s( 31.68%)p 2.16( 68.29%)d 0.00( 0.04%) 0.0002 -0.5628 -0.0021 0.0021 0.4722 -0.0046 -0.6756 0.0058 -0.0585 0.0038 0.0142 0.0002 -0.0028 0.0073 0.0094 ( 52.35%) -0.7236* C 11 s( 36.24%)p 1.76( 63.71%)d 0.00( 0.05%) -0.0001 -0.6020 -0.0078 -0.0023 -0.3675 -0.0098 0.7082 -0.0056 0.0198 0.0039 0.0167 0.0011 -0.0011 0.0105 0.0095 278. (0.01734) BD*( 1) C 8 - O 9 ( 66.62%) 0.8162* C 8 s( 24.85%)p 3.02( 74.94%)d 0.01( 0.20%) -0.0002 0.4979 -0.0249 -0.0047 0.3308 0.0030 0.7248 0.0446 0.3354 0.0168 0.0256 0.0122 0.0256 -0.0208 -0.0121 ( 33.38%) -0.5778* O 9 s( 33.74%)p 1.96( 66.18%)d 0.00( 0.08%) 0.0000 0.5809 0.0001 -0.0007 -0.3161 -0.0046 -0.6761 -0.0017 -0.3237 -0.0017 0.0039 0.0029 0.0166 -0.0187 -0.0103 279. (0.01839) BD*( 1) O 9 - H 10 ( 24.01%) 0.4900* O 9 s( 21.94%)p 3.55( 77.95%)d 0.00( 0.10%) 0.0001 -0.4683 0.0100 -0.0020 -0.8574 -0.0171 0.0890 -0.0266 -0.1880 -0.0133 0.0209 -0.0046 0.0006 -0.0172 0.0168 ( 75.99%) -0.8717* H 10 s(100.00%) -0.9999 0.0108 280. (0.01209) BD*( 1) C 11 - N 12 ( 59.67%) 0.7725* C 11 s( 34.30%)p 1.91( 65.64%)d 0.00( 0.05%) 0.0001 0.5844 -0.0382 -0.0015 -0.7983 -0.0465 0.0791 0.0423 0.0946 0.0016 -0.0060 -0.0028 0.0005 0.0200 -0.0101 ( 40.33%) -0.6350* N 12 s( 39.96%)p 1.50( 59.86%)d 0.00( 0.18%) -0.0001 0.6319 -0.0175 0.0003 0.7651 0.0258 -0.1039 0.0149 0.0391 -0.0067 -0.0223 0.0007 -0.0022 0.0285 -0.0229 281. (0.11257) BD*( 2) C 11 - N 12 ( 58.98%) 0.7680* C 11 s( 0.11%)p99.99( 99.79%)d 0.89( 0.10%) -0.0002 -0.0328 0.0035 0.0004 0.0926 0.0028 -0.0074 -0.0026 0.9945 -0.0131 -0.0005 -0.0309 0.0016 -0.0028 0.0023 ( 41.02%) -0.6405* N 12 s( 0.21%)p99.99( 99.57%)d 1.08( 0.22%) 0.0002 -0.0453 0.0015 -0.0004 -0.0048 -0.0015 0.0640 0.0012 0.9958 0.0070 0.0017 0.0342 -0.0321 0.0022 0.0025 282. (0.02673) BD*( 1) C 11 - H 27 ( 38.20%) 0.6181* C 11 s( 29.28%)p 2.41( 70.65%)d 0.00( 0.07%) 0.0006 -0.5408 -0.0190 0.0012 -0.4634 0.0317 -0.7002 0.0049 0.0200 -0.0005 -0.0220 -0.0004 0.0002 0.0079 0.0121 ( 61.80%) -0.7861* H 27 s(100.00%) -1.0000 -0.0055 283. (0.02982) BD*( 1) N 12 - C 13 ( 41.21%) 0.6419* N 12 s( 33.07%)p 2.02( 66.79%)d 0.00( 0.14%) 0.0002 -0.5751 0.0010 0.0013 0.5578 0.0151 0.5938 -0.0114 -0.0616 -0.0028 -0.0244 0.0033 0.0045 0.0171 0.0227 ( 58.79%) -0.7668* C 13 s( 28.36%)p 2.52( 71.58%)d 0.00( 0.06%) 0.0000 -0.5323 0.0127 0.0014 -0.6106 0.0067 -0.5767 -0.0308 0.0971 0.0034 -0.0220 0.0036 0.0038 0.0009 0.0110 284. (0.02842) BD*( 1) C 13 - C 14 ( 49.18%) 0.7013* C 13 s( 36.07%)p 1.77( 63.90%)d 0.00( 0.04%) 0.0002 -0.6005 -0.0063 -0.0006 -0.0138 -0.0099 0.4590 -0.0105 -0.6540 -0.0131 0.0001 0.0002 0.0146 0.0059 -0.0103 ( 50.82%) -0.7129* C 14 s( 34.40%)p 1.91( 65.56%)d 0.00( 0.04%) -0.0001 -0.5865 0.0032 -0.0027 -0.0758 -0.0186 -0.4491 -0.0176 0.6690 -0.0022 -0.0024 0.0004 0.0165 0.0050 -0.0109 285. (0.39105) BD*( 2) C 13 - C 14 ( 50.91%) 0.7135* C 13 s( 0.03%)p99.99( 99.93%)d 1.46( 0.04%) 0.0001 0.0016 0.0164 0.0012 0.5569 -0.0195 -0.6730 0.0045 -0.4857 0.0080 -0.0026 0.0095 -0.0025 -0.0150 -0.0083 ( 49.09%) -0.7007* C 14 s( 0.03%)p99.99( 99.93%)d 1.35( 0.04%) -0.0003 -0.0159 0.0065 0.0003 0.5503 -0.0059 -0.7144 0.0017 -0.4313 0.0082 0.0084 -0.0066 0.0106 -0.0007 0.0131 286. (0.02470) BD*( 1) C 13 - C 18 ( 49.07%) 0.7005* C 13 s( 35.44%)p 1.82( 64.53%)d 0.00( 0.04%) 0.0002 -0.5953 -0.0007 -0.0003 0.5619 -0.0094 0.0516 -0.0198 0.5712 0.0133 -0.0007 -0.0159 -0.0013 -0.0088 -0.0052 ( 50.93%) -0.7137* C 18 s( 34.48%)p 1.90( 65.48%)d 0.00( 0.04%) -0.0001 -0.5872 0.0046 -0.0024 -0.5849 -0.0182 -0.0934 -0.0195 -0.5507 0.0052 -0.0031 -0.0177 -0.0005 -0.0090 -0.0047 287. (0.01357) BD*( 1) C 14 - C 15 ( 49.95%) 0.7068* C 14 s( 35.89%)p 1.79( 64.07%)d 0.00( 0.04%) 0.0002 -0.5989 0.0124 -0.0004 0.5903 -0.0001 0.5296 0.0198 -0.1023 -0.0309 -0.0169 0.0003 0.0017 -0.0036 0.0090 ( 50.05%) -0.7075* C 15 s( 35.52%)p 1.81( 64.44%)d 0.00( 0.04%) 0.0000 -0.5959 0.0104 -0.0001 -0.5996 -0.0235 -0.5265 -0.0016 0.0798 -0.0273 -0.0171 0.0034 0.0048 -0.0012 0.0083 288. (0.01198) BD*( 1) C 14 - H 26 ( 37.89%) 0.6156* C 14 s( 29.64%)p 2.37( 70.31%)d 0.00( 0.05%) 0.0003 -0.5443 -0.0115 0.0026 -0.5847 0.0117 -0.0787 0.0041 -0.5957 0.0043 -0.0037 -0.0194 -0.0021 -0.0095 -0.0055 ( 62.11%) -0.7881* H 26 s(100.00%) -1.0000 -0.0017 289. (0.02253) BD*( 1) C 15 - C 16 ( 50.55%) 0.7110* C 15 s( 35.54%)p 1.81( 64.42%)d 0.00( 0.04%) 0.0000 0.5962 -0.0047 0.0022 -0.5749 -0.0164 -0.1028 -0.0181 -0.5499 0.0062 0.0032 0.0168 0.0008 0.0079 0.0056 ( 49.45%) -0.7032* C 16 s( 34.21%)p 1.92( 65.75%)d 0.00( 0.04%) -0.0001 0.5849 -0.0013 0.0009 0.5646 -0.0028 0.0714 -0.0126 0.5772 0.0159 0.0042 0.0163 0.0024 0.0083 0.0041 290. (0.36074) BD*( 2) C 15 - C 16 ( 50.22%) 0.7087* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 -0.0006 -0.0005 -0.0003 -0.5548 0.0042 0.7005 -0.0040 0.4484 -0.0037 -0.0081 0.0061 -0.0101 0.0007 -0.0132 ( 49.78%) -0.7055* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 -0.0052 -0.0022 -0.0001 -0.5451 0.0056 0.7064 -0.0069 0.4510 -0.0040 0.0068 0.0038 0.0082 -0.0150 0.0053 291. (0.01304) BD*( 1) C 15 - H 25 ( 38.34%) 0.6192* C 15 s( 28.90%)p 2.46( 71.05%)d 0.00( 0.05%) 0.0004 -0.5374 -0.0122 0.0018 0.0283 -0.0050 0.4696 -0.0103 -0.6993 0.0092 -0.0012 0.0004 0.0189 0.0059 -0.0122 ( 61.66%) -0.7852* H 25 s(100.00%) -1.0000 -0.0018 292. (0.02267) BD*( 1) C 16 - C 17 ( 49.45%) 0.7032* C 16 s( 34.15%)p 1.93( 65.81%)d 0.00( 0.04%) 0.0001 -0.5844 0.0015 -0.0009 -0.0250 0.0151 -0.4528 0.0039 0.6724 0.0132 -0.0024 0.0014 0.0162 0.0053 -0.0090 ( 50.55%) -0.7110* C 17 s( 35.51%)p 1.82( 64.45%)d 0.00( 0.04%) -0.0000 -0.5959 0.0047 -0.0021 0.0550 0.0194 0.4719 0.0159 -0.6467 0.0009 -0.0017 -0.0004 0.0160 0.0047 -0.0103 293. (0.01543) BD*( 1) C 16 - C 21 ( 49.37%) 0.7027* C 16 s( 31.59%)p 2.16( 68.38%)d 0.00( 0.03%) 0.0001 -0.5621 -0.0020 0.0017 0.6188 -0.0058 0.5388 -0.0050 -0.1025 0.0009 -0.0153 0.0021 0.0035 -0.0028 0.0075 ( 50.63%) -0.7115* C 21 s( 28.77%)p 2.47( 71.18%)d 0.00( 0.05%) -0.0003 -0.5363 0.0101 -0.0004 -0.6353 -0.0047 -0.5446 -0.0011 0.1078 0.0015 -0.0178 0.0038 0.0027 -0.0026 0.0105 294. (0.01303) BD*( 1) C 17 - C 18 ( 50.00%) 0.7071* C 17 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0000 0.5960 -0.0101 0.0002 0.5863 -0.0021 0.5364 0.0196 -0.1076 -0.0301 0.0174 -0.0008 -0.0022 0.0030 -0.0092 ( 50.00%) -0.7071* C 18 s( 35.81%)p 1.79( 64.15%)d 0.00( 0.04%) -0.0001 0.5983 -0.0114 -0.0000 -0.5857 -0.0255 -0.5396 -0.0018 0.0763 -0.0275 0.0166 -0.0033 -0.0050 -0.0004 -0.0083 295. (0.33417) BD*( 2) C 17 - C 18 ( 50.71%) 0.7121* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0012 -0.0021 -0.0004 -0.5529 0.0072 0.6950 -0.0049 0.4591 -0.0042 0.0064 0.0047 0.0084 -0.0158 0.0045 ( 49.29%) -0.7020* C 18 s( 0.01%)p99.99( 99.95%)d 3.43( 0.04%) -0.0000 0.0093 -0.0057 -0.0006 -0.5594 0.0095 0.6836 -0.0054 0.4681 -0.0040 0.0034 -0.0094 0.0003 0.0148 0.0094 296. (0.01284) BD*( 1) C 17 - H 20 ( 38.33%) 0.6191* C 17 s( 28.92%)p 2.46( 71.03%)d 0.00( 0.05%) -0.0004 0.5376 0.0119 -0.0019 -0.5885 0.0118 -0.0738 0.0053 -0.5986 0.0063 0.0031 0.0200 0.0019 0.0095 0.0062 ( 61.67%) -0.7853* H 20 s(100.00%) 1.0000 0.0018 297. (0.01215) BD*( 1) C 18 - H 19 ( 37.82%) 0.6150* C 18 s( 29.66%)p 2.37( 70.29%)d 0.00( 0.05%) -0.0003 0.5445 0.0121 -0.0021 0.0230 -0.0045 0.4813 -0.0071 -0.6860 0.0091 0.0019 -0.0011 -0.0186 -0.0060 0.0112 ( 62.18%) -0.7885* H 19 s(100.00%) 1.0000 0.0020 298. (0.00576) BD*( 1) C 21 - H 22 ( 38.19%) 0.6180* C 21 s( 23.84%)p 3.19( 76.10%)d 0.00( 0.06%) -0.0000 0.4883 0.0025 -0.0002 -0.2654 -0.0059 -0.3225 -0.0101 -0.7657 0.0099 0.0043 0.0115 0.0133 -0.0006 0.0166 ( 61.81%) -0.7862* H 22 s(100.00%) 1.0000 0.0007 299. (0.00541) BD*( 1) C 21 - H 23 ( 38.21%) 0.6182* C 21 s( 23.87%)p 3.19( 76.07%)d 0.00( 0.06%) -0.0000 0.4886 0.0024 -0.0002 0.2449 -0.0130 -0.6659 -0.0051 0.5070 -0.0067 -0.0094 0.0072 -0.0189 -0.0103 0.0008 ( 61.79%) -0.7860* H 23 s(100.00%) 1.0000 0.0006 300. (0.01067) BD*( 1) C 21 - H 24 ( 37.93%) 0.6159* C 21 s( 23.50%)p 3.25( 76.44%)d 0.00( 0.06%) -0.0000 0.4848 0.0031 0.0000 -0.6820 -0.0070 0.3938 -0.0098 0.3796 0.0007 -0.0153 -0.0141 0.0084 0.0083 -0.0051 ( 62.07%) -0.7878* H 24 s(100.00%) 1.0000 0.0016 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 2 85.9 131.1 -- -- -- 93.6 312.3 1.2 3. BD ( 1) C 1 - H 32 57.6 249.4 56.7 248.3 1.4 -- -- -- 4. BD ( 1) C 1 - H 33 162.2 295.8 163.6 296.7 1.4 -- -- -- 5. BD ( 1) O 2 - C 3 109.3 189.4 109.6 190.6 1.2 71.3 6.7 2.6 6. BD ( 1) C 3 - C 4 113.0 247.1 112.1 253.0 5.5 66.4 62.9 3.9 7. BD ( 2) C 3 - C 4 113.0 247.1 155.8 48.0 89.9 155.7 47.8 90.0 8. BD ( 1) C 3 - C 8 84.9 126.2 83.2 122.6 4.0 93.2 309.5 3.8 9. BD ( 1) C 4 - C 5 107.6 182.0 108.4 185.3 3.2 73.2 358.6 3.4 11. BD ( 1) C 5 - C 6 84.7 126.6 86.1 129.4 3.1 96.3 303.9 2.8 12. BD ( 2) C 5 - C 6 84.7 126.6 24.9 228.1 90.0 154.4 47.9 90.1 14. BD ( 1) C 6 - C 7 66.8 68.1 66.3 70.8 2.5 112.4 244.8 3.1 16. BD ( 1) C 7 - C 8 73.0 2.0 72.8 4.4 2.3 106.4 177.3 4.5 17. BD ( 2) C 7 - C 8 73.0 2.0 22.8 226.3 89.7 24.0 226.7 89.4 18. BD ( 1) C 7 - C 11 86.8 122.2 86.2 124.9 2.7 91.7 298.2 4.3 19. BD ( 1) C 8 - O 9 66.8 65.8 -- -- -- 113.5 244.7 1.1 20. BD ( 1) O 9 - H 10 79.1 349.5 77.1 355.9 6.6 -- -- -- 21. BD ( 1) C 11 - N 12 88.1 171.1 83.6 171.8 4.6 87.7 353.6 4.9 22. BD ( 2) C 11 - N 12 88.1 171.1 174.4 174.0 86.3 176.3 275.5 87.2 23. BD ( 1) C 11 - H 27 90.1 56.0 91.4 58.2 2.5 -- -- -- 24. BD ( 1) N 12 - C 13 84.1 226.2 85.5 225.5 1.6 96.7 45.2 1.3 25. BD ( 1) C 13 - C 14 34.9 264.9 34.0 273.0 4.7 144.5 78.6 3.7 26. BD ( 2) C 13 - C 14 34.9 264.9 119.1 308.8 92.3 64.7 127.4 88.2 27. BD ( 1) C 13 - C 18 133.6 187.3 136.6 183.3 4.1 48.4 10.6 3.1 28. BD ( 1) C 14 - C 15 83.5 221.4 80.6 223.0 3.2 93.7 40.3 3.1 30. BD ( 1) C 15 - C 16 134.1 189.1 132.0 191.6 2.8 43.6 6.0 3.2 31. BD ( 2) C 15 - C 16 134.1 189.1 116.6 308.3 90.1 116.8 307.6 90.4 33. BD ( 1) C 16 - C 17 144.7 84.5 146.8 88.7 3.2 37.4 261.3 2.8 35. BD ( 1) C 17 - C 18 96.7 42.6 99.7 43.6 3.1 86.6 221.5 3.4 36. BD ( 2) C 17 - C 18 96.7 42.6 117.3 308.3 90.7 62.0 129.0 90.0 60. LP ( 1) O 2 -- -- 66.8 71.9 -- -- -- -- 61. LP ( 2) O 2 -- -- 155.3 50.1 -- -- -- -- 62. LP ( 1) O 9 -- -- 78.1 116.7 -- -- -- -- 63. LP ( 2) O 9 -- -- 156.2 54.6 -- -- -- -- 64. LP ( 1) N 12 -- -- 91.8 111.6 -- -- -- -- 266. BD*( 2) C 3 - C 4 113.0 247.1 155.8 48.0 89.9 155.7 47.8 90.0 271. BD*( 2) C 5 - C 6 84.7 126.6 24.9 228.1 90.0 154.4 47.9 90.1 276. BD*( 2) C 7 - C 8 73.0 2.0 22.8 226.3 89.7 24.0 226.7 89.4 281. BD*( 2) C 11 - N 12 88.1 171.1 174.4 174.0 86.3 176.3 275.5 87.2 285. BD*( 2) C 13 - C 14 34.9 264.9 119.1 308.8 92.3 64.7 127.4 88.2 290. BD*( 2) C 15 - C 16 134.1 189.1 116.6 308.3 90.1 116.8 307.6 90.4 295. BD*( 2) C 17 - C 18 96.7 42.6 117.3 308.3 90.7 62.0 129.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 85. RY*( 1) C 3 1.12 1.82 0.040 1. BD ( 1) C 1 - O 2 / 86. RY*( 2) C 3 0.96 2.10 0.040 1. BD ( 1) C 1 - O 2 /267. BD*( 1) C 3 - C 8 2.40 1.37 0.052 2. BD ( 1) C 1 - H 31 / 75. RY*( 1) O 2 0.70 1.74 0.031 2. BD ( 1) C 1 - H 31 /264. BD*( 1) O 2 - C 3 3.38 0.89 0.049 3. BD ( 1) C 1 - H 32 / 76. RY*( 2) O 2 0.62 1.58 0.028 4. BD ( 1) C 1 - H 33 / 76. RY*( 2) O 2 0.67 1.58 0.029 5. BD ( 1) O 2 - C 3 / 66. RY*( 2) C 1 1.48 1.59 0.043 5. BD ( 1) O 2 - C 3 /261. BD*( 1) C 1 - H 31 0.70 1.34 0.027 5. BD ( 1) O 2 - C 3 /265. BD*( 1) C 3 - C 4 0.98 1.47 0.034 5. BD ( 1) O 2 - C 3 /268. BD*( 1) C 4 - C 5 0.99 1.47 0.034 5. BD ( 1) O 2 - C 3 /275. BD*( 1) C 7 - C 8 1.93 1.46 0.048 6. BD ( 1) C 3 - C 4 /105. RY*( 1) C 5 0.98 2.00 0.040 6. BD ( 1) C 3 - C 4 /106. RY*( 2) C 5 1.29 1.44 0.039 6. BD ( 1) C 3 - C 4 /136. RY*( 2) C 8 1.77 1.80 0.051 6. BD ( 1) C 3 - C 4 /267. BD*( 1) C 3 - C 8 4.12 1.25 0.064 6. BD ( 1) C 3 - C 4 /268. BD*( 1) C 4 - C 5 2.66 1.29 0.052 6. BD ( 1) C 3 - C 4 /269. BD*( 1) C 4 - H 30 1.23 1.18 0.034 6. BD ( 1) C 3 - C 4 /272. BD*( 1) C 5 - H 29 1.96 1.20 0.043 6. BD ( 1) C 3 - C 4 /278. BD*( 1) C 8 - O 9 2.86 1.08 0.050 7. BD ( 2) C 3 - C 4 / 76. RY*( 2) O 2 0.76 1.30 0.030 7. BD ( 2) C 3 - C 4 /107. RY*( 3) C 5 1.10 1.72 0.042 7. BD ( 2) C 3 - C 4 /139. RY*( 5) C 8 0.58 2.16 0.034 7. BD ( 2) C 3 - C 4 /271. BD*( 2) C 5 - C 6 16.89 0.31 0.065 7. BD ( 2) C 3 - C 4 /276. BD*( 2) C 7 - C 8 18.86 0.30 0.069 8. BD ( 1) C 3 - C 8 / 75. RY*( 1) O 2 0.80 1.91 0.035 8. BD ( 1) C 3 - C 8 / 95. RY*( 1) C 4 0.50 2.00 0.028 8. BD ( 1) C 3 - C 8 / 96. RY*( 2) C 4 1.06 1.52 0.036 8. BD ( 1) C 3 - C 8 /126. RY*( 2) C 7 2.30 1.88 0.059 8. BD ( 1) C 3 - C 8 /146. RY*( 2) O 9 0.50 1.98 0.028 8. BD ( 1) C 3 - C 8 /260. BD*( 1) C 1 - O 2 2.95 0.99 0.048 8. BD ( 1) C 3 - C 8 /265. BD*( 1) C 3 - C 4 3.76 1.28 0.062 8. BD ( 1) C 3 - C 8 /269. BD*( 1) C 4 - H 30 2.23 1.17 0.046 8. BD ( 1) C 3 - C 8 /275. BD*( 1) C 7 - C 8 3.51 1.27 0.060 8. BD ( 1) C 3 - C 8 /277. BD*( 1) C 7 - C 11 2.80 1.18 0.052 9. BD ( 1) C 4 - C 5 / 86. RY*( 2) C 3 1.95 1.95 0.055 9. BD ( 1) C 4 - C 5 /115. RY*( 1) C 6 0.75 2.00 0.035 9. BD ( 1) C 4 - C 5 /116. RY*( 2) C 6 1.41 1.51 0.041 9. BD ( 1) C 4 - C 5 /264. BD*( 1) O 2 - C 3 5.67 1.03 0.068 9. BD ( 1) C 4 - C 5 /265. BD*( 1) C 3 - C 4 3.03 1.26 0.055 9. BD ( 1) C 4 - C 5 /269. BD*( 1) C 4 - H 30 1.39 1.15 0.036 9. BD ( 1) C 4 - C 5 /270. BD*( 1) C 5 - C 6 2.53 1.29 0.051 9. BD ( 1) C 4 - C 5 /272. BD*( 1) C 5 - H 29 1.01 1.16 0.031 9. BD ( 1) C 4 - C 5 /274. BD*( 1) C 6 - H 28 2.24 1.18 0.046 10. BD ( 1) C 4 - H 30 / 85. RY*( 1) C 3 0.56 1.52 0.026 10. BD ( 1) C 4 - H 30 /105. RY*( 1) C 5 1.27 1.81 0.043 10. BD ( 1) C 4 - H 30 /265. BD*( 1) C 3 - C 4 0.96 1.10 0.029 10. BD ( 1) C 4 - H 30 /267. BD*( 1) C 3 - C 8 4.32 1.07 0.061 10. BD ( 1) C 4 - H 30 /268. BD*( 1) C 4 - C 5 0.94 1.11 0.029 10. BD ( 1) C 4 - H 30 /270. BD*( 1) C 5 - C 6 3.24 1.14 0.054 11. BD ( 1) C 5 - C 6 / 95. RY*( 1) C 4 0.66 1.98 0.032 11. BD ( 1) C 5 - C 6 / 96. RY*( 2) C 4 1.31 1.50 0.040 11. BD ( 1) C 5 - C 6 /125. RY*( 1) C 7 1.91 2.03 0.056 11. BD ( 1) C 5 - C 6 /126. RY*( 2) C 7 0.60 1.86 0.030 11. BD ( 1) C 5 - C 6 /268. BD*( 1) C 4 - C 5 2.57 1.26 0.051 11. BD ( 1) C 5 - C 6 /269. BD*( 1) C 4 - H 30 2.31 1.16 0.046 11. BD ( 1) C 5 - C 6 /272. BD*( 1) C 5 - H 29 1.29 1.17 0.035 11. BD ( 1) C 5 - C 6 /273. BD*( 1) C 6 - C 7 2.84 1.26 0.053 11. BD ( 1) C 5 - C 6 /274. BD*( 1) C 6 - H 28 1.43 1.19 0.037 11. BD ( 1) C 5 - C 6 /277. BD*( 1) C 7 - C 11 3.31 1.16 0.056 12. BD ( 2) C 5 - C 6 / 97. RY*( 3) C 4 1.16 1.70 0.043 12. BD ( 2) C 5 - C 6 /266. BD*( 2) C 3 - C 4 19.91 0.27 0.067 12. BD ( 2) C 5 - C 6 /276. BD*( 2) C 7 - C 8 17.13 0.28 0.063 13. BD ( 1) C 5 - H 29 / 95. RY*( 1) C 4 0.98 1.80 0.038 13. BD ( 1) C 5 - H 29 /115. RY*( 1) C 6 1.15 1.83 0.041 13. BD ( 1) C 5 - H 29 /265. BD*( 1) C 3 - C 4 3.70 1.09 0.057 13. BD ( 1) C 5 - H 29 /268. BD*( 1) C 4 - C 5 0.73 1.09 0.025 13. BD ( 1) C 5 - H 29 /270. BD*( 1) C 5 - C 6 1.05 1.12 0.031 13. BD ( 1) C 5 - H 29 /273. BD*( 1) C 6 - C 7 4.02 1.08 0.059 14. BD ( 1) C 6 - C 7 /105. RY*( 1) C 5 0.56 1.96 0.030 14. BD ( 1) C 6 - C 7 /106. RY*( 2) C 5 1.71 1.40 0.044 14. BD ( 1) C 6 - C 7 /135. RY*( 1) C 8 0.80 1.65 0.033 14. BD ( 1) C 6 - C 7 /156. RY*( 1) C 11 0.63 1.56 0.028 14. BD ( 1) C 6 - C 7 /270. BD*( 1) C 5 - C 6 2.54 1.28 0.051 14. BD ( 1) C 6 - C 7 /272. BD*( 1) C 5 - H 29 2.23 1.16 0.046 14. BD ( 1) C 6 - C 7 /274. BD*( 1) C 6 - H 28 1.09 1.18 0.032 14. BD ( 1) C 6 - C 7 /275. BD*( 1) C 7 - C 8 3.43 1.24 0.058 14. BD ( 1) C 6 - C 7 /277. BD*( 1) C 7 - C 11 2.29 1.15 0.046 14. BD ( 1) C 6 - C 7 /278. BD*( 1) C 8 - O 9 4.01 1.04 0.058 14. BD ( 1) C 6 - C 7 /282. BD*( 1) C 11 - H 27 0.84 1.16 0.028 15. BD ( 1) C 6 - H 28 /105. RY*( 1) C 5 1.21 1.79 0.042 15. BD ( 1) C 6 - H 28 /125. RY*( 1) C 7 1.21 1.85 0.042 15. BD ( 1) C 6 - H 28 /268. BD*( 1) C 4 - C 5 3.91 1.08 0.058 15. BD ( 1) C 6 - H 28 /270. BD*( 1) C 5 - C 6 1.07 1.11 0.031 15. BD ( 1) C 6 - H 28 /273. BD*( 1) C 6 - C 7 1.03 1.08 0.030 15. BD ( 1) C 6 - H 28 /275. BD*( 1) C 7 - C 8 4.13 1.07 0.060 16. BD ( 1) C 7 - C 8 / 85. RY*( 1) C 3 1.80 1.69 0.050 16. BD ( 1) C 7 - C 8 /115. RY*( 1) C 6 0.60 2.02 0.031 16. BD ( 1) C 7 - C 8 /116. RY*( 2) C 6 0.77 1.52 0.031 16. BD ( 1) C 7 - C 8 /157. RY*( 2) C 11 0.90 1.76 0.036 16. BD ( 1) C 7 - C 8 /264. BD*( 1) O 2 - C 3 2.76 1.05 0.048 16. BD ( 1) C 7 - C 8 /267. BD*( 1) C 3 - C 8 3.05 1.24 0.055 16. BD ( 1) C 7 - C 8 /273. BD*( 1) C 6 - C 7 3.16 1.27 0.057 16. BD ( 1) C 7 - C 8 /274. BD*( 1) C 6 - H 28 1.95 1.20 0.043 16. BD ( 1) C 7 - C 8 /277. BD*( 1) C 7 - C 11 1.78 1.17 0.041 16. BD ( 1) C 7 - C 8 /278. BD*( 1) C 8 - O 9 0.63 1.06 0.023 16. BD ( 1) C 7 - C 8 /279. BD*( 1) O 9 - H 10 1.81 1.12 0.040 16. BD ( 1) C 7 - C 8 /280. BD*( 1) C 11 - N 12 2.19 1.35 0.049 17. BD ( 2) C 7 - C 8 / 90. RY*( 6) C 3 1.13 1.03 0.034 17. BD ( 2) C 7 - C 8 /117. RY*( 3) C 6 1.21 1.65 0.044 17. BD ( 2) C 7 - C 8 /145. RY*( 1) O 9 1.10 1.28 0.037 17. BD ( 2) C 7 - C 8 /158. RY*( 3) C 11 0.54 1.34 0.026 17. BD ( 2) C 7 - C 8 /266. BD*( 2) C 3 - C 4 18.95 0.28 0.065 17. BD ( 2) C 7 - C 8 /271. BD*( 2) C 5 - C 6 19.67 0.30 0.069 17. BD ( 2) C 7 - C 8 /276. BD*( 2) C 7 - C 8 1.28 0.28 0.017 17. BD ( 2) C 7 - C 8 /280. BD*( 1) C 11 - N 12 0.90 0.90 0.028 17. BD ( 2) C 7 - C 8 /281. BD*( 2) C 11 - N 12 13.65 0.30 0.061 18. BD ( 1) C 7 - C 11 /115. RY*( 1) C 6 1.12 1.97 0.042 18. BD ( 1) C 7 - C 11 /135. RY*( 1) C 8 1.54 1.62 0.045 18. BD ( 1) C 7 - C 11 /166. RY*( 1) N 12 1.45 1.55 0.042 18. BD ( 1) C 7 - C 11 /167. RY*( 2) N 12 0.65 1.66 0.029 18. BD ( 1) C 7 - C 11 /168. RY*( 3) N 12 0.92 1.71 0.036 18. BD ( 1) C 7 - C 11 /267. BD*( 1) C 3 - C 8 2.98 1.19 0.053 18. BD ( 1) C 7 - C 11 /270. BD*( 1) C 5 - C 6 2.11 1.25 0.046 18. BD ( 1) C 7 - C 11 /273. BD*( 1) C 6 - C 7 2.51 1.22 0.049 18. BD ( 1) C 7 - C 11 /275. BD*( 1) C 7 - C 8 2.17 1.21 0.046 18. BD ( 1) C 7 - C 11 /280. BD*( 1) C 11 - N 12 1.49 1.30 0.039 19. BD ( 1) C 8 - O 9 /125. RY*( 1) C 7 0.61 2.24 0.033 19. BD ( 1) C 8 - O 9 /135. RY*( 1) C 8 0.51 1.88 0.028 19. BD ( 1) C 8 - O 9 /265. BD*( 1) C 3 - C 4 1.61 1.48 0.044 19. BD ( 1) C 8 - O 9 /267. BD*( 1) C 3 - C 8 0.64 1.44 0.027 19. BD ( 1) C 8 - O 9 /273. BD*( 1) C 6 - C 7 1.54 1.48 0.043 19. BD ( 1) C 8 - O 9 /275. BD*( 1) C 7 - C 8 0.98 1.47 0.034 20. BD ( 1) O 9 - H 10 /135. RY*( 1) C 8 1.36 1.70 0.043 20. BD ( 1) O 9 - H 10 /136. RY*( 2) C 8 0.58 1.81 0.029 20. BD ( 1) O 9 - H 10 /275. BD*( 1) C 7 - C 8 5.56 1.30 0.076 21. BD ( 1) C 11 - N 12 /126. RY*( 2) C 7 1.41 2.03 0.048 21. BD ( 1) C 11 - N 12 /177. RY*( 2) C 13 1.97 1.83 0.054 21. BD ( 1) C 11 - N 12 /275. BD*( 1) C 7 - C 8 0.81 1.43 0.030 21. BD ( 1) C 11 - N 12 /277. BD*( 1) C 7 - C 11 1.51 1.34 0.040 21. BD ( 1) C 11 - N 12 /282. BD*( 1) C 11 - H 27 0.76 1.35 0.029 21. BD ( 1) C 11 - N 12 /283. BD*( 1) N 12 - C 13 1.60 1.34 0.042 21. BD ( 1) C 11 - N 12 /286. BD*( 1) C 13 - C 18 1.48 1.45 0.041 22. BD ( 2) C 11 - N 12 /275. BD*( 1) C 7 - C 8 0.57 0.87 0.020 22. BD ( 2) C 11 - N 12 /276. BD*( 2) C 7 - C 8 5.72 0.34 0.044 22. BD ( 2) C 11 - N 12 /284. BD*( 1) C 13 - C 14 3.05 0.89 0.047 22. BD ( 2) C 11 - N 12 /285. BD*( 2) C 13 - C 14 3.46 0.36 0.035 22. BD ( 2) C 11 - N 12 /286. BD*( 1) C 13 - C 18 2.71 0.89 0.044 23. BD ( 1) C 11 - H 27 /125. RY*( 1) C 7 0.64 1.84 0.031 23. BD ( 1) C 11 - H 27 /166. RY*( 1) N 12 1.53 1.41 0.042 23. BD ( 1) C 11 - H 27 /273. BD*( 1) C 6 - C 7 3.81 1.07 0.057 23. BD ( 1) C 11 - H 27 /276. BD*( 2) C 7 - C 8 0.66 0.54 0.019 23. BD ( 1) C 11 - H 27 /280. BD*( 1) C 11 - N 12 0.76 1.15 0.027 23. BD ( 1) C 11 - H 27 /283. BD*( 1) N 12 - C 13 7.42 0.97 0.076 24. BD ( 1) N 12 - C 13 /156. RY*( 1) C 11 0.54 1.63 0.027 24. BD ( 1) N 12 - C 13 /157. RY*( 2) C 11 3.16 1.81 0.068 24. BD ( 1) N 12 - C 13 /186. RY*( 1) C 14 0.81 2.04 0.036 24. BD ( 1) N 12 - C 13 /226. RY*( 1) C 18 1.16 2.02 0.043 24. BD ( 1) N 12 - C 13 /280. BD*( 1) C 11 - N 12 1.46 1.40 0.040 24. BD ( 1) N 12 - C 13 /282. BD*( 1) C 11 - H 27 2.41 1.23 0.049 24. BD ( 1) N 12 - C 13 /284. BD*( 1) C 13 - C 14 1.36 1.33 0.038 24. BD ( 1) N 12 - C 13 /286. BD*( 1) C 13 - C 18 1.39 1.33 0.039 24. BD ( 1) N 12 - C 13 /287. BD*( 1) C 14 - C 15 1.46 1.36 0.040 24. BD ( 1) N 12 - C 13 /294. BD*( 1) C 17 - C 18 1.63 1.36 0.042 25. BD ( 1) C 13 - C 14 /167. RY*( 2) N 12 0.98 1.68 0.036 25. BD ( 1) C 13 - C 14 /196. RY*( 1) C 15 0.81 1.97 0.036 25. BD ( 1) C 13 - C 14 /197. RY*( 2) C 15 1.57 1.45 0.043 25. BD ( 1) C 13 - C 14 /226. RY*( 1) C 18 0.71 1.94 0.033 25. BD ( 1) C 13 - C 14 /280. BD*( 1) C 11 - N 12 0.58 1.32 0.025 25. BD ( 1) C 13 - C 14 /281. BD*( 2) C 11 - N 12 1.38 0.72 0.029 25. BD ( 1) C 13 - C 14 /283. BD*( 1) N 12 - C 13 1.08 1.14 0.031 25. BD ( 1) C 13 - C 14 /286. BD*( 1) C 13 - C 18 3.50 1.26 0.059 25. BD ( 1) C 13 - C 14 /287. BD*( 1) C 14 - C 15 2.60 1.28 0.052 25. BD ( 1) C 13 - C 14 /288. BD*( 1) C 14 - H 26 1.07 1.16 0.032 25. BD ( 1) C 13 - C 14 /291. BD*( 1) C 15 - H 25 2.16 1.16 0.045 25. BD ( 1) C 13 - C 14 /297. BD*( 1) C 18 - H 19 2.09 1.16 0.044 26. BD ( 2) C 13 - C 14 /199. RY*( 4) C 15 1.28 1.05 0.036 26. BD ( 2) C 13 - C 14 /228. RY*( 3) C 18 1.23 0.92 0.033 26. BD ( 2) C 13 - C 14 /280. BD*( 1) C 11 - N 12 0.99 0.88 0.029 26. BD ( 2) C 13 - C 14 /281. BD*( 2) C 11 - N 12 4.50 0.27 0.034 26. BD ( 2) C 13 - C 14 /290. BD*( 2) C 15 - C 16 21.35 0.29 0.070 26. BD ( 2) C 13 - C 14 /295. BD*( 2) C 17 - C 18 18.66 0.28 0.065 27. BD ( 1) C 13 - C 18 /167. RY*( 2) N 12 0.65 1.68 0.030 27. BD ( 1) C 13 - C 18 /187. RY*( 2) C 14 0.79 1.44 0.030 27. BD ( 1) C 13 - C 18 /216. RY*( 1) C 17 0.81 1.97 0.036 27. BD ( 1) C 13 - C 18 /217. RY*( 2) C 17 1.58 1.45 0.043 27. BD ( 1) C 13 - C 18 /280. BD*( 1) C 11 - N 12 1.90 1.32 0.045 27. BD ( 1) C 13 - C 18 /281. BD*( 2) C 11 - N 12 0.63 0.72 0.019 27. BD ( 1) C 13 - C 18 /283. BD*( 1) N 12 - C 13 1.14 1.14 0.032 27. BD ( 1) C 13 - C 18 /284. BD*( 1) C 13 - C 14 3.34 1.25 0.058 27. BD ( 1) C 13 - C 18 /288. BD*( 1) C 14 - H 26 2.16 1.16 0.045 27. BD ( 1) C 13 - C 18 /294. BD*( 1) C 17 - C 18 2.46 1.28 0.050 27. BD ( 1) C 13 - C 18 /296. BD*( 1) C 17 - H 20 2.20 1.15 0.045 27. BD ( 1) C 13 - C 18 /297. BD*( 1) C 18 - H 19 1.09 1.16 0.032 28. BD ( 1) C 14 - C 15 /176. RY*( 1) C 13 0.68 1.87 0.032 28. BD ( 1) C 14 - C 15 /177. RY*( 2) C 13 1.36 1.63 0.042 28. BD ( 1) C 14 - C 15 /178. RY*( 3) C 13 0.61 1.79 0.030 28. BD ( 1) C 14 - C 15 /206. RY*( 1) C 16 0.83 2.00 0.037 28. BD ( 1) C 14 - C 15 /207. RY*( 2) C 16 1.81 1.65 0.049 28. BD ( 1) C 14 - C 15 /283. BD*( 1) N 12 - C 13 3.86 1.14 0.059 28. BD ( 1) C 14 - C 15 /284. BD*( 1) C 13 - C 14 2.85 1.25 0.053 28. BD ( 1) C 14 - C 15 /288. BD*( 1) C 14 - H 26 1.29 1.16 0.035 28. BD ( 1) C 14 - C 15 /289. BD*( 1) C 15 - C 16 3.13 1.27 0.056 28. BD ( 1) C 14 - C 15 /291. BD*( 1) C 15 - H 25 1.14 1.15 0.032 28. BD ( 1) C 14 - C 15 /293. BD*( 1) C 16 - C 21 3.28 1.11 0.054 29. BD ( 1) C 14 - H 26 /176. RY*( 1) C 13 1.29 1.70 0.042 29. BD ( 1) C 14 - H 26 /196. RY*( 1) C 15 1.07 1.80 0.039 29. BD ( 1) C 14 - H 26 /284. BD*( 1) C 13 - C 14 0.83 1.08 0.027 29. BD ( 1) C 14 - H 26 /286. BD*( 1) C 13 - C 18 4.02 1.08 0.059 29. BD ( 1) C 14 - H 26 /287. BD*( 1) C 14 - C 15 1.00 1.11 0.030 29. BD ( 1) C 14 - H 26 /289. BD*( 1) C 15 - C 16 3.77 1.10 0.058 30. BD ( 1) C 15 - C 16 /186. RY*( 1) C 14 0.82 1.96 0.036 30. BD ( 1) C 15 - C 16 /187. RY*( 2) C 14 1.44 1.44 0.041 30. BD ( 1) C 15 - C 16 /216. RY*( 1) C 17 0.53 1.97 0.029 30. BD ( 1) C 15 - C 16 /217. RY*( 2) C 17 0.71 1.44 0.029 30. BD ( 1) C 15 - C 16 /238. RY*( 1) C 21 0.73 1.47 0.029 30. BD ( 1) C 15 - C 16 /287. BD*( 1) C 14 - C 15 2.82 1.27 0.054 30. BD ( 1) C 15 - C 16 /288. BD*( 1) C 14 - H 26 2.15 1.16 0.045 30. BD ( 1) C 15 - C 16 /291. BD*( 1) C 15 - H 25 1.15 1.15 0.032 30. BD ( 1) C 15 - C 16 /292. BD*( 1) C 16 - C 17 3.21 1.26 0.057 30. BD ( 1) C 15 - C 16 /293. BD*( 1) C 16 - C 21 1.63 1.10 0.038 30. BD ( 1) C 15 - C 16 /296. BD*( 1) C 17 - H 20 2.37 1.15 0.047 30. BD ( 1) C 15 - C 16 /298. BD*( 1) C 21 - H 22 0.63 1.13 0.024 31. BD ( 2) C 15 - C 16 /188. RY*( 3) C 14 0.68 1.70 0.033 31. BD ( 2) C 15 - C 16 /219. RY*( 4) C 17 0.96 1.01 0.030 31. BD ( 2) C 15 - C 16 /285. BD*( 2) C 13 - C 14 20.08 0.28 0.067 31. BD ( 2) C 15 - C 16 /295. BD*( 2) C 17 - C 18 20.92 0.28 0.068 31. BD ( 2) C 15 - C 16 /298. BD*( 1) C 21 - H 22 1.05 0.68 0.026 31. BD ( 2) C 15 - C 16 /300. BD*( 1) C 21 - H 24 2.90 0.68 0.043 32. BD ( 1) C 15 - H 25 /186. RY*( 1) C 14 1.08 1.79 0.039 32. BD ( 1) C 15 - H 25 /206. RY*( 1) C 16 1.48 1.83 0.047 32. BD ( 1) C 15 - H 25 /284. BD*( 1) C 13 - C 14 3.82 1.08 0.058 32. BD ( 1) C 15 - H 25 /287. BD*( 1) C 14 - C 15 0.84 1.11 0.027 32. BD ( 1) C 15 - H 25 /289. BD*( 1) C 15 - C 16 0.92 1.10 0.028 32. BD ( 1) C 15 - H 25 /292. BD*( 1) C 16 - C 17 3.88 1.10 0.058 33. BD ( 1) C 16 - C 17 /196. RY*( 1) C 15 0.53 1.97 0.029 33. BD ( 1) C 16 - C 17 /197. RY*( 2) C 15 0.73 1.44 0.029 33. BD ( 1) C 16 - C 17 /227. RY*( 2) C 18 2.06 1.44 0.049 33. BD ( 1) C 16 - C 17 /238. RY*( 1) C 21 0.75 1.47 0.030 33. BD ( 1) C 16 - C 17 /289. BD*( 1) C 15 - C 16 3.20 1.27 0.057 33. BD ( 1) C 16 - C 17 /291. BD*( 1) C 15 - H 25 2.37 1.15 0.047 33. BD ( 1) C 16 - C 17 /293. BD*( 1) C 16 - C 21 1.61 1.10 0.038 33. BD ( 1) C 16 - C 17 /294. BD*( 1) C 17 - C 18 2.80 1.27 0.053 33. BD ( 1) C 16 - C 17 /296. BD*( 1) C 17 - H 20 1.13 1.15 0.032 33. BD ( 1) C 16 - C 17 /297. BD*( 1) C 18 - H 19 2.17 1.16 0.045 33. BD ( 1) C 16 - C 17 /299. BD*( 1) C 21 - H 23 0.65 1.13 0.024 34. BD ( 1) C 16 - C 21 /196. RY*( 1) C 15 1.19 1.90 0.043 34. BD ( 1) C 16 - C 21 /216. RY*( 1) C 17 1.19 1.90 0.043 34. BD ( 1) C 16 - C 21 /287. BD*( 1) C 14 - C 15 2.28 1.21 0.047 34. BD ( 1) C 16 - C 21 /289. BD*( 1) C 15 - C 16 1.99 1.20 0.044 34. BD ( 1) C 16 - C 21 /292. BD*( 1) C 16 - C 17 1.97 1.20 0.043 34. BD ( 1) C 16 - C 21 /294. BD*( 1) C 17 - C 18 2.27 1.21 0.047 34. BD ( 1) C 16 - C 21 /298. BD*( 1) C 21 - H 22 0.54 1.06 0.021 34. BD ( 1) C 16 - C 21 /299. BD*( 1) C 21 - H 23 0.54 1.06 0.021 34. BD ( 1) C 16 - C 21 /300. BD*( 1) C 21 - H 24 0.58 1.06 0.022 35. BD ( 1) C 17 - C 18 /176. RY*( 1) C 13 0.68 1.87 0.032 35. BD ( 1) C 17 - C 18 /177. RY*( 2) C 13 1.70 1.63 0.047 35. BD ( 1) C 17 - C 18 /206. RY*( 1) C 16 0.86 2.00 0.037 35. BD ( 1) C 17 - C 18 /207. RY*( 2) C 16 1.76 1.65 0.048 35. BD ( 1) C 17 - C 18 /283. BD*( 1) N 12 - C 13 3.58 1.14 0.057 35. BD ( 1) C 17 - C 18 /286. BD*( 1) C 13 - C 18 2.76 1.25 0.053 35. BD ( 1) C 17 - C 18 /292. BD*( 1) C 16 - C 17 3.11 1.27 0.056 35. BD ( 1) C 17 - C 18 /293. BD*( 1) C 16 - C 21 3.28 1.11 0.054 35. BD ( 1) C 17 - C 18 /296. BD*( 1) C 17 - H 20 1.14 1.16 0.032 35. BD ( 1) C 17 - C 18 /297. BD*( 1) C 18 - H 19 1.30 1.16 0.035 36. BD ( 2) C 17 - C 18 /181. RY*( 6) C 13 0.59 2.19 0.035 36. BD ( 2) C 17 - C 18 /285. BD*( 2) C 13 - C 14 20.13 0.28 0.069 36. BD ( 2) C 17 - C 18 /290. BD*( 2) C 15 - C 16 18.85 0.29 0.067 37. BD ( 1) C 17 - H 20 /206. RY*( 1) C 16 1.49 1.83 0.047 37. BD ( 1) C 17 - H 20 /226. RY*( 1) C 18 1.01 1.77 0.038 37. BD ( 1) C 17 - H 20 /286. BD*( 1) C 13 - C 18 3.78 1.08 0.057 37. BD ( 1) C 17 - H 20 /289. BD*( 1) C 15 - C 16 3.86 1.10 0.058 37. BD ( 1) C 17 - H 20 /292. BD*( 1) C 16 - C 17 0.92 1.10 0.028 37. BD ( 1) C 17 - H 20 /294. BD*( 1) C 17 - C 18 0.84 1.11 0.027 38. BD ( 1) C 18 - H 19 /176. RY*( 1) C 13 1.24 1.70 0.041 38. BD ( 1) C 18 - H 19 /216. RY*( 1) C 17 1.03 1.80 0.039 38. BD ( 1) C 18 - H 19 /284. BD*( 1) C 13 - C 14 4.06 1.08 0.059 38. BD ( 1) C 18 - H 19 /286. BD*( 1) C 13 - C 18 0.83 1.08 0.027 38. BD ( 1) C 18 - H 19 /292. BD*( 1) C 16 - C 17 3.78 1.10 0.057 38. BD ( 1) C 18 - H 19 /294. BD*( 1) C 17 - C 18 0.98 1.11 0.029 39. BD ( 1) C 21 - H 22 /207. RY*( 2) C 16 0.51 1.47 0.024 39. BD ( 1) C 21 - H 22 /289. BD*( 1) C 15 - C 16 3.23 1.09 0.053 39. BD ( 1) C 21 - H 22 /290. BD*( 2) C 15 - C 16 1.04 0.55 0.023 40. BD ( 1) C 21 - H 23 /207. RY*( 2) C 16 0.53 1.47 0.025 40. BD ( 1) C 21 - H 23 /290. BD*( 2) C 15 - C 16 0.66 0.55 0.019 40. BD ( 1) C 21 - H 23 /292. BD*( 1) C 16 - C 17 3.41 1.08 0.054 41. BD ( 1) C 21 - H 24 /208. RY*( 3) C 16 1.10 1.33 0.034 41. BD ( 1) C 21 - H 24 /289. BD*( 1) C 15 - C 16 0.53 1.08 0.021 41. BD ( 1) C 21 - H 24 /290. BD*( 2) C 15 - C 16 3.80 0.54 0.045 41. BD ( 1) C 21 - H 24 /293. BD*( 1) C 16 - C 21 0.51 0.92 0.019 42. CR ( 1) C 1 /260. BD*( 1) C 1 - O 2 0.92 10.42 0.087 42. CR ( 1) C 1 /264. BD*( 1) O 2 - C 3 0.97 10.50 0.090 43. CR ( 1) O 2 / 65. RY*( 1) C 1 0.77 20.14 0.112 43. CR ( 1) O 2 / 66. RY*( 2) C 1 0.52 19.69 0.090 43. CR ( 1) O 2 / 85. RY*( 1) C 3 1.66 19.98 0.163 43. CR ( 1) O 2 /265. BD*( 1) C 3 - C 4 0.67 19.57 0.103 44. CR ( 1) C 3 / 96. RY*( 2) C 4 1.50 10.93 0.114 44. CR ( 1) C 3 /135. RY*( 1) C 8 1.40 11.09 0.111 44. CR ( 1) C 3 /260. BD*( 1) C 1 - O 2 0.94 10.39 0.089 44. CR ( 1) C 3 /264. BD*( 1) O 2 - C 3 1.24 10.47 0.102 44. CR ( 1) C 3 /265. BD*( 1) C 3 - C 4 0.88 10.69 0.087 44. CR ( 1) C 3 /267. BD*( 1) C 3 - C 8 0.73 10.65 0.080 44. CR ( 1) C 3 /268. BD*( 1) C 4 - C 5 0.61 10.69 0.072 44. CR ( 1) C 3 /269. BD*( 1) C 4 - H 30 0.71 10.58 0.078 44. CR ( 1) C 3 /275. BD*( 1) C 7 - C 8 0.94 10.68 0.090 44. CR ( 1) C 3 /278. BD*( 1) C 8 - O 9 0.64 10.48 0.073 45. CR ( 1) C 4 / 85. RY*( 1) C 3 2.00 11.04 0.133 45. CR ( 1) C 4 /106. RY*( 2) C 5 1.69 10.77 0.121 45. CR ( 1) C 4 /264. BD*( 1) O 2 - C 3 1.19 10.40 0.100 45. CR ( 1) C 4 /267. BD*( 1) C 3 - C 8 1.04 10.59 0.094 45. CR ( 1) C 4 /270. BD*( 1) C 5 - C 6 0.70 10.66 0.077 45. CR ( 1) C 4 /272. BD*( 1) C 5 - H 29 0.58 10.53 0.070 46. CR ( 1) C 5 / 96. RY*( 2) C 4 1.19 10.85 0.101 46. CR ( 1) C 5 / 99. RY*( 5) C 4 0.58 11.21 0.072 46. CR ( 1) C 5 /116. RY*( 2) C 6 1.55 10.86 0.116 46. CR ( 1) C 5 /119. RY*( 5) C 6 0.50 11.28 0.067 46. CR ( 1) C 5 /265. BD*( 1) C 3 - C 4 0.78 10.62 0.082 46. CR ( 1) C 5 /269. BD*( 1) C 4 - H 30 0.70 10.51 0.077 46. CR ( 1) C 5 /273. BD*( 1) C 6 - C 7 0.86 10.61 0.086 46. CR ( 1) C 5 /274. BD*( 1) C 6 - H 28 0.67 10.54 0.075 47. CR ( 1) C 6 /106. RY*( 2) C 5 1.56 10.76 0.116 47. CR ( 1) C 6 /126. RY*( 2) C 7 1.69 11.21 0.123 47. CR ( 1) C 6 /254. RY*( 1) H 28 0.53 10.73 0.067 47. CR ( 1) C 6 /268. BD*( 1) C 4 - C 5 0.79 10.61 0.082 47. CR ( 1) C 6 /272. BD*( 1) C 5 - H 29 0.66 10.52 0.075 47. CR ( 1) C 6 /275. BD*( 1) C 7 - C 8 0.83 10.60 0.084 47. CR ( 1) C 6 /277. BD*( 1) C 7 - C 11 0.94 10.51 0.090 48. CR ( 1) C 7 /116. RY*( 2) C 6 1.36 10.87 0.109 48. CR ( 1) C 7 /136. RY*( 2) C 8 1.90 11.13 0.130 48. CR ( 1) C 7 /156. RY*( 1) C 11 0.68 10.93 0.077 48. CR ( 1) C 7 /267. BD*( 1) C 3 - C 8 0.97 10.58 0.091 48. CR ( 1) C 7 /270. BD*( 1) C 5 - C 6 0.67 10.65 0.075 48. CR ( 1) C 7 /274. BD*( 1) C 6 - H 28 0.56 10.55 0.069 48. CR ( 1) C 7 /278. BD*( 1) C 8 - O 9 0.86 10.41 0.085 48. CR ( 1) C 7 /280. BD*( 1) C 11 - N 12 0.83 10.70 0.084 49. CR ( 1) C 8 / 86. RY*( 2) C 3 1.29 11.39 0.108 49. CR ( 1) C 8 /125. RY*( 1) C 7 1.04 11.45 0.098 49. CR ( 1) C 8 /126. RY*( 2) C 7 0.75 11.28 0.082 49. CR ( 1) C 8 /264. BD*( 1) O 2 - C 3 0.51 10.47 0.066 49. CR ( 1) C 8 /265. BD*( 1) C 3 - C 4 0.98 10.69 0.092 49. CR ( 1) C 8 /267. BD*( 1) C 3 - C 8 0.61 10.65 0.073 49. CR ( 1) C 8 /273. BD*( 1) C 6 - C 7 0.73 10.69 0.079 49. CR ( 1) C 8 /275. BD*( 1) C 7 - C 8 1.01 10.68 0.093 49. CR ( 1) C 8 /277. BD*( 1) C 7 - C 11 0.77 10.59 0.082 49. CR ( 1) C 8 /278. BD*( 1) C 8 - O 9 1.24 10.48 0.102 50. CR ( 1) O 9 /135. RY*( 1) C 8 2.19 19.95 0.187 51. CR ( 1) C 11 /125. RY*( 1) C 7 0.92 11.43 0.091 51. CR ( 1) C 11 /168. RY*( 3) N 12 1.10 11.16 0.099 51. CR ( 1) C 11 /273. BD*( 1) C 6 - C 7 0.86 10.66 0.086 51. CR ( 1) C 11 /275. BD*( 1) C 7 - C 8 0.54 10.66 0.068 51. CR ( 1) C 11 /283. BD*( 1) N 12 - C 13 2.02 10.56 0.131 52. CR ( 1) N 12 /156. RY*( 1) C 11 3.12 15.01 0.194 52. CR ( 1) N 12 /176. RY*( 1) C 13 1.79 15.33 0.148 52. CR ( 1) N 12 /277. BD*( 1) C 7 - C 11 1.08 14.60 0.113 52. CR ( 1) N 12 /284. BD*( 1) C 13 - C 14 0.65 14.71 0.088 52. CR ( 1) N 12 /286. BD*( 1) C 13 - C 18 0.52 14.71 0.079 53. CR ( 1) C 13 /187. RY*( 2) C 14 1.36 10.83 0.108 53. CR ( 1) C 13 /227. RY*( 2) C 18 1.53 10.83 0.115 53. CR ( 1) C 13 /280. BD*( 1) C 11 - N 12 1.27 10.71 0.104 53. CR ( 1) C 13 /284. BD*( 1) C 13 - C 14 0.54 10.64 0.068 53. CR ( 1) C 13 /286. BD*( 1) C 13 - C 18 0.62 10.65 0.073 53. CR ( 1) C 13 /287. BD*( 1) C 14 - C 15 0.64 10.67 0.074 53. CR ( 1) C 13 /288. BD*( 1) C 14 - H 26 0.62 10.55 0.073 53. CR ( 1) C 13 /294. BD*( 1) C 17 - C 18 0.65 10.67 0.075 53. CR ( 1) C 13 /297. BD*( 1) C 18 - H 19 0.61 10.55 0.072 54. CR ( 1) C 14 /177. RY*( 2) C 13 1.70 10.99 0.122 54. CR ( 1) C 14 /197. RY*( 2) C 15 1.56 10.80 0.116 54. CR ( 1) C 14 /283. BD*( 1) N 12 - C 13 0.89 10.49 0.087 54. CR ( 1) C 14 /286. BD*( 1) C 13 - C 18 0.87 10.61 0.086 54. CR ( 1) C 14 /289. BD*( 1) C 15 - C 16 0.86 10.62 0.086 54. CR ( 1) C 14 /291. BD*( 1) C 15 - H 25 0.64 10.51 0.073 55. CR ( 1) C 15 /187. RY*( 2) C 14 1.45 10.80 0.112 55. CR ( 1) C 15 /206. RY*( 1) C 16 0.61 11.35 0.074 55. CR ( 1) C 15 /207. RY*( 2) C 16 1.79 11.00 0.125 55. CR ( 1) C 15 /284. BD*( 1) C 13 - C 14 0.81 10.61 0.083 55. CR ( 1) C 15 /288. BD*( 1) C 14 - H 26 0.68 10.51 0.076 55. CR ( 1) C 15 /292. BD*( 1) C 16 - C 17 0.78 10.62 0.081 55. CR ( 1) C 15 /293. BD*( 1) C 16 - C 21 0.91 10.46 0.087 56. CR ( 1) C 16 /197. RY*( 2) C 15 1.39 10.81 0.110 56. CR ( 1) C 16 /217. RY*( 2) C 17 1.41 10.81 0.110 56. CR ( 1) C 16 /240. RY*( 3) C 21 1.16 10.71 0.100 56. CR ( 1) C 16 /287. BD*( 1) C 14 - C 15 0.73 10.64 0.079 56. CR ( 1) C 16 /291. BD*( 1) C 15 - H 25 0.64 10.51 0.073 56. CR ( 1) C 16 /294. BD*( 1) C 17 - C 18 0.72 10.64 0.079 56. CR ( 1) C 16 /296. BD*( 1) C 17 - H 20 0.64 10.52 0.073 57. CR ( 1) C 17 /206. RY*( 1) C 16 0.58 11.35 0.072 57. CR ( 1) C 17 /207. RY*( 2) C 16 1.81 11.00 0.126 57. CR ( 1) C 17 /226. RY*( 1) C 18 0.60 11.29 0.074 57. CR ( 1) C 17 /227. RY*( 2) C 18 1.18 10.80 0.101 57. CR ( 1) C 17 /286. BD*( 1) C 13 - C 18 0.80 10.61 0.082 57. CR ( 1) C 17 /289. BD*( 1) C 15 - C 16 0.77 10.62 0.081 57. CR ( 1) C 17 /293. BD*( 1) C 16 - C 21 0.90 10.46 0.087 57. CR ( 1) C 17 /297. BD*( 1) C 18 - H 19 0.68 10.52 0.076 58. CR ( 1) C 18 /177. RY*( 2) C 13 1.29 10.99 0.106 58. CR ( 1) C 18 /178. RY*( 3) C 13 0.91 11.14 0.090 58. CR ( 1) C 18 /217. RY*( 2) C 17 1.52 10.80 0.114 58. CR ( 1) C 18 /283. BD*( 1) N 12 - C 13 0.79 10.49 0.082 58. CR ( 1) C 18 /284. BD*( 1) C 13 - C 14 0.91 10.61 0.088 58. CR ( 1) C 18 /292. BD*( 1) C 16 - C 17 0.85 10.62 0.086 58. CR ( 1) C 18 /296. BD*( 1) C 17 - H 20 0.64 10.51 0.074 59. CR ( 1) C 21 /206. RY*( 1) C 16 1.13 11.37 0.101 59. CR ( 1) C 21 /289. BD*( 1) C 15 - C 16 0.65 10.64 0.075 59. CR ( 1) C 21 /292. BD*( 1) C 16 - C 17 0.65 10.64 0.074 60. LP ( 1) O 2 / 65. RY*( 1) C 1 2.03 1.72 0.053 60. LP ( 1) O 2 / 85. RY*( 1) C 3 2.26 1.56 0.053 60. LP ( 1) O 2 / 86. RY*( 2) C 3 1.07 1.84 0.040 60. LP ( 1) O 2 / 88. RY*( 4) C 3 0.51 2.23 0.030 60. LP ( 1) O 2 /261. BD*( 1) C 1 - H 31 1.71 1.01 0.037 60. LP ( 1) O 2 /262. BD*( 1) C 1 - H 32 1.11 0.99 0.030 60. LP ( 1) O 2 /263. BD*( 1) C 1 - H 33 1.17 0.99 0.031 60. LP ( 1) O 2 /265. BD*( 1) C 3 - C 4 7.05 1.14 0.080 60. LP ( 1) O 2 /267. BD*( 1) C 3 - C 8 0.78 1.10 0.026 60. LP ( 1) O 2 /279. BD*( 1) O 9 - H 10 4.01 0.99 0.057 61. LP ( 2) O 2 / 67. RY*( 3) C 1 1.48 2.28 0.054 61. LP ( 2) O 2 / 87. RY*( 3) C 3 2.19 2.27 0.065 61. LP ( 2) O 2 /262. BD*( 1) C 1 - H 32 5.33 0.74 0.058 61. LP ( 2) O 2 /263. BD*( 1) C 1 - H 33 5.24 0.74 0.058 61. LP ( 2) O 2 /266. BD*( 2) C 3 - C 4 26.44 0.35 0.092 62. LP ( 1) O 9 /135. RY*( 1) C 8 3.28 1.56 0.064 62. LP ( 1) O 9 /138. RY*( 4) C 8 0.69 2.56 0.038 62. LP ( 1) O 9 /267. BD*( 1) C 3 - C 8 6.10 1.13 0.074 63. LP ( 2) O 9 /137. RY*( 3) C 8 2.07 2.21 0.063 63. LP ( 2) O 9 /141. RY*( 7) C 8 0.73 1.09 0.026 63. LP ( 2) O 9 /276. BD*( 2) C 7 - C 8 29.60 0.35 0.097 64. LP ( 1) N 12 /156. RY*( 1) C 11 3.82 1.20 0.062 64. LP ( 1) N 12 /158. RY*( 3) C 11 0.60 1.40 0.027 64. LP ( 1) N 12 /176. RY*( 1) C 13 2.11 1.51 0.052 64. LP ( 1) N 12 /178. RY*( 3) C 13 0.57 1.43 0.026 64. LP ( 1) N 12 /179. RY*( 4) C 13 0.57 1.96 0.031 64. LP ( 1) N 12 /277. BD*( 1) C 7 - C 11 14.97 0.78 0.099 64. LP ( 1) N 12 /282. BD*( 1) C 11 - H 27 4.36 0.79 0.054 64. LP ( 1) N 12 /284. BD*( 1) C 13 - C 14 3.28 0.89 0.050 64. LP ( 1) N 12 /285. BD*( 2) C 13 - C 14 13.62 0.36 0.067 266. BD*( 2) C 3 - C 4 / 89. RY*( 5) C 3 0.52 1.77 0.062 266. BD*( 2) C 3 - C 4 / 90. RY*( 6) C 3 0.70 0.75 0.046 266. BD*( 2) C 3 - C 4 / 98. RY*( 4) C 4 2.12 1.12 0.098 266. BD*( 2) C 3 - C 4 /271. BD*( 2) C 5 - C 6 146.90 0.02 0.079 271. BD*( 2) C 5 - C 6 /108. RY*( 4) C 5 1.69 1.16 0.101 271. BD*( 2) C 5 - C 6 /118. RY*( 4) C 6 1.58 1.20 0.099 276. BD*( 2) C 7 - C 8 /127. RY*( 3) C 7 0.68 0.88 0.048 276. BD*( 2) C 7 - C 8 /137. RY*( 3) C 8 0.64 1.86 0.067 276. BD*( 2) C 7 - C 8 /141. RY*( 7) C 8 1.09 0.75 0.056 276. BD*( 2) C 7 - C 8 /145. RY*( 1) O 9 0.61 1.00 0.048 276. BD*( 2) C 7 - C 8 /271. BD*( 2) C 5 - C 6 224.44 0.01 0.079 276. BD*( 2) C 7 - C 8 /281. BD*( 2) C 11 - N 12 93.22 0.01 0.062 285. BD*( 2) C 13 - C 14 /189. RY*( 4) C 14 2.03 1.06 0.094 285. BD*( 2) C 13 - C 14 /280. BD*( 1) C 11 - N 12 0.67 0.60 0.040 290. BD*( 2) C 15 - C 16 /198. RY*( 3) C 15 0.53 1.87 0.066 290. BD*( 2) C 15 - C 16 /199. RY*( 4) C 15 1.47 0.76 0.070 290. BD*( 2) C 15 - C 16 /300. BD*( 1) C 21 - H 24 1.52 0.40 0.051 295. BD*( 2) C 17 - C 18 /219. RY*( 4) C 17 2.05 0.73 0.084 295. BD*( 2) C 17 - C 18 /228. RY*( 3) C 18 2.24 0.63 0.082 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C15H15NO2) 1. BD ( 1) C 1 - O 2 1.99282 -0.83592 267(v),85(v),86(v) 2. BD ( 1) C 1 - H 31 1.99091 -0.54137 264(v),75(v) 3. BD ( 1) C 1 - H 32 1.99591 -0.54289 76(v) 4. BD ( 1) C 1 - H 33 1.99599 -0.54294 76(v) 5. BD ( 1) O 2 - C 3 1.99081 -0.89552 275(v),66(v),265(g),268(v) 261(v) 6. BD ( 1) C 3 - C 4 1.97897 -0.71938 267(g),278(v),268(g),272(v) 136(v),106(v),269(g),105(v) 7. BD ( 2) C 3 - C 4 1.71127 -0.26566 276(v),271(v),107(v),76(v) 139(v) 8. BD ( 1) C 3 - C 8 1.97424 -0.71107 265(g),275(g),260(v),277(v) 126(v),269(v),96(v),75(v) 146(v),95(v) 9. BD ( 1) C 4 - C 5 1.97469 -0.68534 264(v),265(g),270(g),274(v) 86(v),116(v),269(g),272(g) 115(v) 10. BD ( 1) C 4 - H 30 1.97851 -0.53288 267(v),270(v),105(v),265(g) 268(g),85(v) 11. BD ( 1) C 5 - C 6 1.97978 -0.69126 277(v),273(g),268(g),269(v) 125(v),274(g),96(v),272(g) 95(v),126(v) 12. BD ( 2) C 5 - C 6 1.70886 -0.24405 266(v),276(v),97(v) 13. BD ( 1) C 5 - H 29 1.98144 -0.51597 273(v),265(v),115(v),270(g) 95(v),268(g) 14. BD ( 1) C 6 - C 7 1.97129 -0.67922 278(v),275(g),270(g),277(g) 272(v),106(v),274(g),282(v) 135(v),156(v),105(v) 15. BD ( 1) C 6 - H 28 1.97870 -0.51136 275(v),268(v),125(v),105(v) 270(g),273(g) 16. BD ( 1) C 7 - C 8 1.96990 -0.70033 273(g),267(g),264(v),280(v) 274(v),85(v),279(v),277(g) 157(v),116(v),278(g),115(v) 17. BD ( 2) C 7 - C 8 1.64749 -0.25288 271(v),266(v),281(v),117(v) 90(v),145(v),276(g),280(v) 158(v) 18. BD ( 1) C 7 - C 11 1.97908 -0.65091 267(v),273(g),275(g),270(v) 135(v),280(g),166(v),115(v) 168(v),167(v) 19. BD ( 1) C 8 - O 9 1.99391 -0.90705 265(v),273(v),275(g),267(g) 125(v),135(g) 20. BD ( 1) O 9 - H 10 1.98761 -0.73532 275(v),135(v),136(v) 21. BD ( 1) C 11 - N 12 1.98813 -0.86915 177(v),283(g),277(g),286(v) 126(v),275(v),282(g) 22. BD ( 2) C 11 - N 12 1.94069 -0.31074 276(v),285(v),284(v),286(v) 275(v) 23. BD ( 1) C 11 - H 27 1.97452 -0.50582 283(v),273(v),166(v),276(v) 280(g),125(v) 24. BD ( 1) N 12 - C 13 1.98092 -0.75028 157(v),282(v),294(v),287(v) 280(g),286(g),284(g),226(v) 186(v),156(v) 25. BD ( 1) C 13 - C 14 1.97151 -0.67394 286(g),287(g),291(v),297(v) 197(v),281(v),288(g),283(g) 167(v),196(v),226(v),280(v) 26. BD ( 2) C 13 - C 14 1.63920 -0.22951 290(v),295(v),281(v),199(v) 228(v),280(v) 27. BD ( 1) C 13 - C 18 1.97128 -0.67181 284(g),294(g),296(v),288(v) 280(v),217(v),283(g),297(g) 216(v),187(v),281(v),167(v) 28. BD ( 1) C 14 - C 15 1.97713 -0.67314 283(v),293(v),289(g),284(g) 207(v),177(v),288(g),291(g) 206(v),176(v),178(v) 29. BD ( 1) C 14 - H 26 1.98104 -0.50206 286(v),289(v),176(v),196(v) 287(g),284(g) 30. BD ( 1) C 15 - C 16 1.97588 -0.66873 292(g),287(g),296(v),288(v) 293(g),187(v),291(g),186(v) 238(v),217(v),298(v),216(v) 31. BD ( 2) C 15 - C 16 1.65569 -0.22483 295(v),285(v),300(v),298(v) 219(v),188(v) 32. BD ( 1) C 15 - H 25 1.98145 -0.50128 292(v),284(v),206(v),186(v) 289(g),287(g) 33. BD ( 1) C 16 - C 17 1.97587 -0.66824 289(g),294(g),291(v),297(v) 227(v),293(g),296(g),238(v) 197(v),299(v),196(v) 34. BD ( 1) C 16 - C 21 1.98433 -0.60291 287(v),294(v),289(g),292(g) 216(v),196(v),300(g),298(g) 299(g) 35. BD ( 1) C 17 - C 18 1.97755 -0.67314 283(v),293(v),292(g),286(g) 207(v),177(v),297(g),296(g) 206(v),176(v) 36. BD ( 2) C 17 - C 18 1.69631 -0.23016 285(v),290(v),181(v) 37. BD ( 1) C 17 - H 20 1.98173 -0.50155 289(v),286(v),206(v),226(v) 292(g),294(g) 38. BD ( 1) C 18 - H 19 1.98110 -0.50034 284(v),292(v),176(v),216(v) 294(g),286(g) 39. BD ( 1) C 21 - H 22 1.98823 -0.48858 289(v),290(v),207(v) 40. BD ( 1) C 21 - H 23 1.98892 -0.48874 292(v),290(v),207(v) 41. BD ( 1) C 21 - H 24 1.97956 -0.48528 290(v),208(v),289(v),293(g) 42. CR ( 1) C 1 1.99943 -10.14766 264(v),260(g) 43. CR ( 1) O 2 1.99974 -18.99489 85(v),65(v),265(v),66(v) 44. CR ( 1) C 3 1.99872 -10.11913 96(v),135(v),264(g),275(v) 260(v),265(g),267(g),269(v) 278(v),268(v) 45. CR ( 1) C 4 1.99902 -10.05334 85(v),106(v),264(v),267(v) 270(v),272(v) 46. CR ( 1) C 5 1.99911 -10.04413 116(v),96(v),273(v),265(v) 269(v),274(v),99(v),119(v) 47. CR ( 1) C 6 1.99907 -10.04025 126(v),106(v),277(v),275(v) 268(v),272(v),254(v) 48. CR ( 1) C 7 1.99893 -10.05000 136(v),116(v),267(v),278(v) 280(v),156(v),270(v),274(v) 49. CR ( 1) C 8 1.99872 -10.11948 86(v),278(g),125(v),275(g) 265(v),277(v),126(v),273(v) 267(g),264(v) 50. CR ( 1) O 9 1.99978 -18.98074 135(v) 51. CR ( 1) C 11 1.99922 -10.09312 283(v),168(v),125(v),273(v) 275(v) 52. CR ( 1) N 12 1.99936 -14.13072 156(v),176(v),277(v),284(v) 286(v) 53. CR ( 1) C 13 1.99892 -10.06410 227(v),187(v),280(v),294(v) 287(v),286(g),288(v),297(v) 284(g) 54. CR ( 1) C 14 1.99901 -10.02649 177(v),197(v),283(v),286(v) 289(v),291(v) 55. CR ( 1) C 15 1.99903 -10.02640 207(v),187(v),293(v),284(v) 292(v),288(v),206(v) 56. CR ( 1) C 16 1.99903 -10.03298 217(v),197(v),240(v),287(v) 294(v),291(v),296(v) 57. CR ( 1) C 17 1.99903 -10.02678 207(v),227(v),293(v),286(v) 289(v),297(v),226(v),206(v) 58. CR ( 1) C 18 1.99901 -10.02555 217(v),177(v),284(v),178(v) 292(v),283(v),296(v) 59. CR ( 1) C 21 1.99939 -10.04358 206(v),289(v),292(v) 60. LP ( 1) O 2 1.95479 -0.56763 265(v),279(r),85(v),65(v) 261(v),263(v),262(v),86(v) 267(v),88(v) 61. LP ( 2) O 2 1.86318 -0.32645 266(v),262(v),263(v),87(v) 67(v) 62. LP ( 1) O 9 1.97630 -0.59272 267(v),135(v),138(v) 63. LP ( 2) O 9 1.86108 -0.31608 276(v),137(v),141(v) 64. LP ( 1) N 12 1.85586 -0.31169 277(v),285(v),282(v),156(v) 284(v),176(v),158(v),179(v) 178(v) 65. RY*( 1) C 1 0.00230 1.15009 66. RY*( 2) C 1 0.00157 0.69359 67. RY*( 3) C 1 0.00147 1.95500 68. RY*( 4) C 1 0.00035 1.69051 69. RY*( 5) C 1 0.00027 0.62205 70. RY*( 6) C 1 0.00003 2.06352 71. RY*( 7) C 1 0.00000 1.94962 72. RY*( 8) C 1 0.00000 1.12250 73. RY*( 9) C 1 0.00000 4.00751 74. RY*( 10) C 1 0.00000 2.00930 75. RY*( 1) O 2 0.00268 1.19940 76. RY*( 2) O 2 0.00258 1.03883 77. RY*( 3) O 2 0.00062 1.68349 78. RY*( 4) O 2 0.00027 1.97597 79. RY*( 5) O 2 0.00023 2.33260 80. RY*( 6) O 2 0.00008 2.20758 81. RY*( 7) O 2 0.00006 3.59954 82. RY*( 8) O 2 0.00002 1.99263 83. RY*( 9) O 2 0.00002 2.25044 84. RY*( 10) O 2 0.00001 2.19032 85. RY*( 1) C 3 0.00659 0.98841 86. RY*( 2) C 3 0.00426 1.26891 87. RY*( 3) C 3 0.00212 1.93942 88. RY*( 4) C 3 0.00128 1.66002 89. RY*( 5) C 3 0.00069 1.79807 90. RY*( 6) C 3 0.00048 0.77878 91. RY*( 7) C 3 0.00034 2.01416 92. RY*( 8) C 3 0.00020 2.24295 93. RY*( 9) C 3 0.00009 3.85875 94. RY*( 10) C 3 0.00002 2.41983 95. RY*( 1) C 4 0.00351 1.28434 96. RY*( 2) C 4 0.00277 0.81043 97. RY*( 3) C 4 0.00077 1.45224 98. RY*( 4) C 4 0.00062 1.14146 99. RY*( 5) C 4 0.00033 1.16684 100. RY*( 6) C 4 0.00007 2.41362 101. RY*( 7) C 4 0.00004 3.59745 102. RY*( 8) C 4 0.00004 2.27471 103. RY*( 9) C 4 0.00003 1.77610 104. RY*( 10) C 4 0.00001 2.75643 105. RY*( 1) C 5 0.00490 1.27756 106. RY*( 2) C 5 0.00302 0.71646 107. RY*( 3) C 5 0.00073 1.45913 108. RY*( 4) C 5 0.00051 1.20666 109. RY*( 5) C 5 0.00026 1.31468 110. RY*( 6) C 5 0.00010 2.42108 111. RY*( 7) C 5 0.00004 3.10835 112. RY*( 8) C 5 0.00001 2.01016 113. RY*( 9) C 5 0.00001 2.15285 114. RY*( 10) C 5 0.00001 2.86959 115. RY*( 1) C 6 0.00449 1.31845 116. RY*( 2) C 6 0.00258 0.82079 117. RY*( 3) C 6 0.00076 1.40085 118. RY*( 4) C 6 0.00057 1.24446 119. RY*( 5) C 6 0.00027 1.23297 120. RY*( 6) C 6 0.00009 2.37983 121. RY*( 7) C 6 0.00005 3.28489 122. RY*( 8) C 6 0.00003 2.12649 123. RY*( 9) C 6 0.00003 2.22184 124. RY*( 10) C 6 0.00001 2.83043 125. RY*( 1) C 7 0.00479 1.33396 126. RY*( 2) C 7 0.00457 1.16551 127. RY*( 3) C 7 0.00091 0.90958 128. RY*( 4) C 7 0.00081 1.08163 129. RY*( 5) C 7 0.00063 1.89840 130. RY*( 6) C 7 0.00033 1.89812 131. RY*( 7) C 7 0.00013 2.41613 132. RY*( 8) C 7 0.00008 2.92672 133. RY*( 9) C 7 0.00006 3.21981 134. RY*( 10) C 7 0.00003 2.73022 135. RY*( 1) C 8 0.00742 0.96890 136. RY*( 2) C 8 0.00398 1.07631 137. RY*( 3) C 8 0.00246 1.89165 138. RY*( 4) C 8 0.00147 1.97219 139. RY*( 5) C 8 0.00071 1.89424 140. RY*( 6) C 8 0.00053 1.97639 141. RY*( 7) C 8 0.00035 0.77744 142. RY*( 8) C 8 0.00022 2.08948 143. RY*( 9) C 8 0.00010 3.87427 144. RY*( 10) C 8 0.00003 2.41000 145. RY*( 1) O 9 0.00156 1.02646 146. RY*( 2) O 9 0.00127 1.27310 147. RY*( 3) O 9 0.00014 1.70281 148. RY*( 4) O 9 0.00009 1.49281 149. RY*( 5) O 9 0.00006 2.13688 150. RY*( 6) O 9 0.00003 3.45482 151. RY*( 7) O 9 0.00001 1.92286 152. RY*( 8) O 9 0.00002 2.12029 153. RY*( 9) O 9 0.00002 2.62678 154. RY*( 10) O 9 0.00001 2.25858 155. RY*( 1) H 10 0.00236 0.63643 156. RY*( 1) C 11 0.00794 0.88360 157. RY*( 2) C 11 0.00465 1.06128 158. RY*( 3) C 11 0.00180 1.08391 159. RY*( 4) C 11 0.00087 1.87818 160. RY*( 5) C 11 0.00043 1.73924 161. RY*( 6) C 11 0.00021 1.48207 162. RY*( 7) C 11 0.00007 3.13907 163. RY*( 8) C 11 0.00005 3.07503 164. RY*( 9) C 11 0.00001 1.86584 165. RY*( 10) C 11 0.00001 2.52389 166. RY*( 1) N 12 0.00520 0.90230 167. RY*( 2) N 12 0.00292 1.00841 168. RY*( 3) N 12 0.00135 1.06189 169. RY*( 4) N 12 0.00038 2.03560 170. RY*( 5) N 12 0.00012 1.79727 171. RY*( 6) N 12 0.00006 1.96648 172. RY*( 7) N 12 0.00005 2.20368 173. RY*( 8) N 12 0.00001 1.92088 174. RY*( 9) N 12 0.00002 2.05768 175. RY*( 10) N 12 0.00000 3.95074 176. RY*( 1) C 13 0.00633 1.20063 177. RY*( 2) C 13 0.00475 0.96168 178. RY*( 3) C 13 0.00227 1.11434 179. RY*( 4) C 13 0.00127 1.65239 180. RY*( 5) C 13 0.00084 2.05931 181. RY*( 6) C 13 0.00067 1.95557 182. RY*( 7) C 13 0.00041 1.90267 183. RY*( 8) C 13 0.00009 2.99100 184. RY*( 9) C 13 0.00008 3.28388 185. RY*( 10) C 13 0.00001 2.71395 186. RY*( 1) C 14 0.00434 1.29328 187. RY*( 2) C 14 0.00296 0.76945 188. RY*( 3) C 14 0.00071 1.47490 189. RY*( 4) C 14 0.00061 1.11149 190. RY*( 5) C 14 0.00041 1.25752 191. RY*( 6) C 14 0.00009 2.35360 192. RY*( 7) C 14 0.00005 3.28397 193. RY*( 8) C 14 0.00002 1.95817 194. RY*( 9) C 14 0.00002 3.22220 195. RY*( 10) C 14 0.00003 2.16858 196. RY*( 1) C 15 0.00475 1.29941 197. RY*( 2) C 15 0.00267 0.77470 198. RY*( 3) C 15 0.00072 1.92584 199. RY*( 4) C 15 0.00042 0.82224 200. RY*( 5) C 15 0.00026 1.11891 201. RY*( 6) C 15 0.00009 2.38180 202. RY*( 7) C 15 0.00004 3.54284 203. RY*( 8) C 15 0.00001 2.49598 204. RY*( 9) C 15 0.00001 2.45615 205. RY*( 10) C 15 0.00002 1.91900 206. RY*( 1) C 16 0.00485 1.32555 207. RY*( 2) C 16 0.00382 0.97679 208. RY*( 3) C 16 0.00190 0.84659 209. RY*( 4) C 16 0.00061 1.94812 210. RY*( 5) C 16 0.00026 1.09458 211. RY*( 6) C 16 0.00024 2.34770 212. RY*( 7) C 16 0.00018 1.79471 213. RY*( 8) C 16 0.00007 3.03513 214. RY*( 9) C 16 0.00005 3.08013 215. RY*( 10) C 16 0.00001 2.75413 216. RY*( 1) C 17 0.00472 1.30095 217. RY*( 2) C 17 0.00263 0.77517 218. RY*( 3) C 17 0.00071 1.94875 219. RY*( 4) C 17 0.00040 0.78380 220. RY*( 5) C 17 0.00025 1.12116 221. RY*( 6) C 17 0.00009 2.41006 222. RY*( 7) C 17 0.00004 3.56539 223. RY*( 8) C 17 0.00002 2.17443 224. RY*( 9) C 17 0.00001 2.42946 225. RY*( 10) C 17 0.00001 2.23031 226. RY*( 1) C 18 0.00485 1.26758 227. RY*( 2) C 18 0.00319 0.77070 228. RY*( 3) C 18 0.00060 0.68837 229. RY*( 4) C 18 0.00061 1.93751 230. RY*( 5) C 18 0.00037 1.22875 231. RY*( 6) C 18 0.00009 2.34239 232. RY*( 7) C 18 0.00004 3.59592 233. RY*( 8) C 18 0.00003 2.03360 234. RY*( 9) C 18 0.00001 2.66587 235. RY*( 10) C 18 0.00001 2.32257 236. RY*( 1) H 19 0.00128 0.57771 237. RY*( 1) H 20 0.00105 0.58357 238. RY*( 1) C 21 0.00265 0.80355 239. RY*( 2) C 21 0.00062 1.59319 240. RY*( 3) C 21 0.00039 0.68181 241. RY*( 4) C 21 0.00004 1.28440 242. RY*( 5) C 21 0.00001 1.22600 243. RY*( 6) C 21 0.00001 2.20882 244. RY*( 7) C 21 0.00001 1.92822 245. RY*( 8) C 21 0.00001 2.06853 246. RY*( 9) C 21 0.00000 3.98146 247. RY*( 10) C 21 0.00001 2.03348 248. RY*( 1) H 22 0.00092 0.66183 249. RY*( 1) H 23 0.00091 0.66279 250. RY*( 1) H 24 0.00106 0.65592 251. RY*( 1) H 25 0.00108 0.58489 252. RY*( 1) H 26 0.00102 0.59230 253. RY*( 1) H 27 0.00190 0.63400 254. RY*( 1) H 28 0.00104 0.69260 255. RY*( 1) H 29 0.00078 0.56632 256. RY*( 1) H 30 0.00085 0.61479 257. RY*( 1) H 31 0.00051 0.58192 258. RY*( 1) H 32 0.00174 0.63240 259. RY*( 1) H 33 0.00176 0.63168 260. BD*( 1) C 1 - O 2 0.00835 0.27538 261. BD*( 1) C 1 - H 31 0.00718 0.44170 262. BD*( 1) C 1 - H 32 0.01900 0.41853 263. BD*( 1) C 1 - H 33 0.01902 0.41838 264. BD*( 1) O 2 - C 3 0.02876 0.34762 265. BD*( 1) C 3 - C 4 0.02554 0.57193 266. BD*( 2) C 3 - C 4 0.38919 0.02515 276(v),271(v),98(g),90(g) 89(g) 267. BD*( 1) C 3 - C 8 0.03500 0.53481 268. BD*( 1) C 4 - C 5 0.01480 0.57285 269. BD*( 1) C 4 - H 30 0.01266 0.46378 270. BD*( 1) C 5 - C 6 0.01393 0.60320 271. BD*( 2) C 5 - C 6 0.30764 0.04396 276(v),266(v),281(r),108(g) 118(g) 272. BD*( 1) C 5 - H 29 0.01192 0.47918 273. BD*( 1) C 6 - C 7 0.02138 0.56808 274. BD*( 1) C 6 - H 28 0.01263 0.49652 275. BD*( 1) C 7 - C 8 0.02798 0.56277 276. BD*( 2) C 7 - C 8 0.41399 0.03127 266(v),271(v),281(v),141(g) 127(g),137(g),145(v) 277. BD*( 1) C 7 - C 11 0.04508 0.46804 278. BD*( 1) C 8 - O 9 0.01734 0.36110 279. BD*( 1) O 9 - H 10 0.01839 0.42026 280. BD*( 1) C 11 - N 12 0.01209 0.64755 281. BD*( 2) C 11 - N 12 0.11257 0.04493 276(v),285(v),271(r) 282. BD*( 1) C 11 - H 27 0.02673 0.47674 283. BD*( 1) N 12 - C 13 0.02982 0.46655 284. BD*( 1) C 13 - C 14 0.02842 0.58042 285. BD*( 2) C 13 - C 14 0.39105 0.05021 295(v),290(v),281(v),189(g) 280(v) 286. BD*( 1) C 13 - C 18 0.02470 0.58170 287. BD*( 1) C 14 - C 15 0.01357 0.60613 288. BD*( 1) C 14 - H 26 0.01198 0.48804 289. BD*( 1) C 15 - C 16 0.02253 0.59740 290. BD*( 2) C 15 - C 16 0.36074 0.05779 295(v),285(v),300(v),199(g) 198(g) 291. BD*( 1) C 15 - H 25 0.01304 0.48171 292. BD*( 1) C 16 - C 17 0.02267 0.59569 293. BD*( 1) C 16 - C 21 0.01543 0.43564 294. BD*( 1) C 17 - C 18 0.01303 0.60647 295. BD*( 2) C 17 - C 18 0.33417 0.05344 285(v),290(v),228(g),219(g) 296. BD*( 1) C 17 - H 20 0.01284 0.48207 297. BD*( 1) C 18 - H 19 0.01215 0.48952 298. BD*( 1) C 21 - H 22 0.00576 0.45683 299. BD*( 1) C 21 - H 23 0.00541 0.45721 300. BD*( 1) C 21 - H 24 0.01067 0.45327 ------------------------------- Total Lewis 124.86896 ( 97.5539%) Valence non-Lewis 2.92917 ( 2.2884%) Rydberg non-Lewis 0.20187 ( 0.1577%) ------------------------------- Total unit 1 128.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C15H15N1O2\BESSELMAN\22-Jan-20 24\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivit y\\C15H15O2N Z-imine o-vanilin p-toluidine conformer 2\\0,1\C\O,1,1.41 9987283\C,2,1.375538081,1,118.163748\C,3,1.388471955,2,126.34572,1,0.9 4495432,0\C,4,1.40345686,3,119.199448,2,-179.6301855,0\C,5,1.386409518 ,4,120.6799598,3,-0.4589416,0\C,6,1.411272487,5,120.9692767,4,0.171277 35,0\C,3,1.410621253,4,120.3724804,5,0.08608922,0\O,8,1.361676429,3,11 9.1241225,4,-179.962972,0\H,9,0.973942403,8,106.7830546,3,2.40478162,0 \C,7,1.481238643,8,117.7077675,3,-176.2807175,0\N,11,1.279729146,7,131 .2108096,8,-159.1568468,0\C,12,1.40645004,11,124.9040606,7,8.49268863, 0\C,13,1.404852956,12,121.906497,11,63.27011054,0\C,14,1.39305614,13,1 20.3657627,12,174.7082488,0\C,15,1.400936885,14,121.592205,13,0.323769 01,0\C,16,1.401762773,15,117.5779092,14,-0.59458831,0\C,17,1.392802108 ,16,121.5138811,15,-0.59990066,0\H,18,1.086250665,17,120.6636427,16,-1 78.6147734,0\H,17,1.088261298,16,119.3849946,15,-179.7542952,0\C,16,1. 511232094,15,121.2323358,14,-178.8631995,0\H,21,1.095776384,16,111.508 3864,15,-149.0035502,0\H,21,1.095590702,16,111.4712605,15,-28.38787001 ,0\H,21,1.098734795,16,111.5639124,15,91.32664008,0\H,15,1.088315525,1 4,119.046931,13,-179.903345,0\H,14,1.086094355,13,119.2523883,18,-178. 4791158,0\H,11,1.092196685,7,113.662387,8,22.62157614,0\H,6,1.08273718 2,7,119.1626922,8,-178.5575586,0\H,5,1.085720314,6,119.9964898,7,-179. 6066551,0\H,4,1.084520789,3,120.7354408,8,179.9304525,0\H,1,1.09124297 1,2,106.1076839,3,179.5349506,0\H,1,1.097372785,2,111.1819579,3,-61.56 059249,0\H,1,1.097415432,2,111.2075902,3,60.55472952,0\\Version=ES64L- G16RevC.01\State=1-A\HF=-785.7994935\RMSD=5.967e-09\Dipole=-0.2784641, -0.0142512,-2.0918562\Quadrupole=3.3514815,-5.0205503,1.6690688,1.5339 371,9.7550374,1.7675179\PG=C01 [X(C15H15N1O2)]\\@ The archive entry for this job was punched. TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 2 minutes 44.9 seconds. Elapsed time: 0 days 0 hours 2 minutes 45.5 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 22 13:52:31 2024.