Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/93782/Gau-114696.inp" -scrdir="/scratch/webmo-1704971/93782/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 114697. 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 26-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 E-imine o-vanilin p-toluidine conformer 1 C1 ------------------------------------------------------ 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 1.41638 B2 1.36237 B3 1.39123 B4 1.40716 B5 1.38033 B6 1.41385 B7 1.4198 B8 1.33957 B9 0.99867 B10 1.4504 B11 1.29265 B12 1.40792 B13 1.40399 B14 1.39369 B15 1.40031 B16 1.40316 B17 1.3904 B18 1.08614 B19 1.08786 B20 1.51053 B21 1.0959 B22 1.09843 B23 1.09483 B24 1.0878 B25 1.08638 B26 1.09796 B27 1.08723 B28 1.08568 B29 1.08419 B30 1.09148 B31 1.09874 B32 1.09871 A1 117.90833 A2 125.37486 A3 120.8641 A4 119.95465 A5 120.52282 A6 119.7173 A7 117.96495 A8 106.75312 A9 120.82847 A10 122.73514 A11 121.25697 A12 123.52445 A13 120.31616 A14 121.47721 A15 117.7658 A16 121.3092 A17 120.76306 A18 119.42548 A19 121.29163 A20 111.53598 A21 111.3037 A22 111.47575 A23 119.14664 A24 119.9179 A25 116.23288 A26 118.80735 A27 120.61784 A28 119.95219 A29 105.84932 A30 111.66089 A31 111.65803 D1 0.30375 D2 -179.9812 D3 -0.03636 D4 -0.08377 D5 0.0495 D6 -179.84973 D7 179.58489 D8 179.93244 D9 0.37361 D10 -177.36804 D11 34.30843 D12 179.25321 D13 -0.06969 D14 -0.96597 D15 0.44312 D16 -179.57771 D17 -178.98132 D18 178.82714 D19 139.76354 D20 -100.77505 D21 19.034 D22 -179.21079 D23 -175.93804 D24 179.59066 D25 -179.89787 D26 179.93249 D27 -179.9993 D28 179.72871 D29 -61.47266 D30 60.91278 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 1.416376 3 6 0 1.203920 0.000000 2.054043 4 6 0 2.446617 0.006014 1.428585 5 6 0 3.634469 0.005031 2.182970 6 6 0 3.575124 -0.001214 3.562008 7 6 0 2.327449 -0.004875 4.227039 8 6 0 1.129608 -0.006166 3.471883 9 8 0 -0.084787 -0.014953 4.037231 10 1 0 0.057876 -0.025142 5.025607 11 6 0 2.292019 -0.009562 5.676998 12 7 0 1.187966 -0.022163 6.349202 13 6 0 1.188702 0.028895 7.756195 14 6 0 2.133292 0.748233 8.505521 15 6 0 2.061876 0.765305 9.897274 16 6 0 1.057019 0.075188 10.586377 17 6 0 0.104885 -0.622409 9.827655 18 6 0 0.158884 -0.638435 8.438397 19 1 0 -0.586766 -1.175744 7.859610 20 1 0 -0.697351 -1.154054 10.334805 21 6 0 0.998911 0.075050 12.095791 22 1 0 -0.031301 0.164210 12.458727 23 1 0 1.406684 -0.856645 12.510771 24 1 0 1.578282 0.901867 12.519293 25 1 0 2.795911 1.339411 10.458446 26 1 0 2.900265 1.326886 7.998427 27 1 0 3.264738 -0.015221 6.186217 28 1 0 4.485563 -0.001963 4.156288 29 1 0 4.591693 0.008950 1.670718 30 1 0 2.507802 0.010745 0.346132 31 1 0 -1.049977 -0.004972 -0.298093 32 1 0 0.487682 0.897177 -0.405560 33 1 0 0.496421 -0.892360 -0.405497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416376 0.000000 3 C 2.380865 1.362366 0.000000 4 C 2.833166 2.446655 1.391233 0.000000 5 C 4.239664 3.714439 2.433971 1.407157 0.000000 6 C 5.046723 4.169562 2.810083 2.413519 1.380329 7 C 4.825443 3.649229 2.446273 2.801012 2.426236 8 C 3.651031 2.345455 1.419799 2.430993 2.817047 9 O 4.038149 2.622268 2.365168 3.635035 4.155905 10 H 5.026003 3.609782 3.185002 4.318058 4.568754 11 C 6.122234 4.838010 3.782837 4.251253 3.743076 12 N 6.459421 5.073906 4.295246 5.079121 4.831522 13 C 7.846809 6.450361 5.702246 6.451475 6.086312 14 C 8.800834 7.440885 6.560881 7.122646 6.540684 15 C 10.138691 8.761430 7.927045 8.511359 7.909586 16 C 10.639282 9.231026 8.533929 9.262878 8.790075 17 C 9.847903 8.434928 7.875552 8.742025 8.443510 18 C 8.464005 7.052774 6.500744 7.401790 7.184992 19 H 7.968697 6.575860 6.188177 7.208055 7.171980 20 H 10.422396 9.019785 8.574246 9.515831 9.303793 21 C 12.137200 10.726293 10.044121 10.765217 10.257441 22 H 12.459849 11.043616 10.479036 11.306155 10.911205 23 H 12.618716 11.215980 10.493718 11.164251 10.600424 24 H 12.650575 11.250738 10.510708 11.160662 10.576947 25 H 10.908264 9.558774 8.658086 9.134459 8.424207 26 H 8.610865 7.314066 6.322493 6.716645 6.008818 27 H 6.994857 5.780150 4.617582 4.827508 4.020336 28 H 6.115146 5.256177 3.897258 3.405544 2.149045 29 H 4.886208 4.598741 3.409402 2.158700 1.085677 30 H 2.531599 2.726648 2.148763 1.084191 2.154852 31 H 1.091483 2.010443 3.257702 3.899706 5.300925 32 H 1.098745 2.088591 2.714328 2.827665 4.171173 33 H 1.098712 2.088531 2.710388 2.823863 4.165672 6 7 8 9 10 6 C 0.000000 7 C 1.413850 0.000000 8 C 2.447181 1.416010 0.000000 9 O 3.690660 2.419713 1.339571 0.000000 10 H 3.809688 2.406051 1.887598 0.998671 0.000000 11 C 2.473784 1.450399 2.492738 2.887572 2.327219 12 N 3.669797 2.408795 2.877955 2.639160 1.740407 13 C 4.825673 3.708481 4.284863 3.931208 2.955977 14 C 5.203736 4.348595 5.187872 5.046578 4.124956 15 C 6.558434 5.728461 6.538344 6.289441 5.326721 16 C 7.462469 6.485489 7.115329 6.648546 5.650709 17 C 7.189351 6.057065 6.467275 5.825289 4.839277 18 C 5.987981 4.779080 5.099836 4.451783 3.468929 19 H 6.096739 4.801995 4.854483 4.026165 3.125864 20 H 8.090356 6.911934 7.194103 6.429015 5.480182 21 C 8.914491 7.980517 8.625281 8.131599 7.133238 22 H 9.601316 8.564635 9.063118 8.423572 7.436066 23 H 9.247392 8.378158 9.083038 8.644872 7.651037 24 H 9.221491 8.375256 9.103926 8.692051 7.702358 25 H 7.068614 6.391947 7.307476 7.166919 6.234948 26 H 4.679861 4.040430 5.040025 5.138302 4.329528 27 H 2.642538 2.171865 3.453472 3.979631 3.410437 28 H 1.087230 2.159275 3.425035 4.571919 4.512279 29 H 2.147206 3.414934 3.902622 5.241223 5.640207 30 H 3.388389 3.885127 3.416142 4.510697 5.282131 31 H 6.024280 5.646577 4.354689 4.441478 5.437787 32 H 5.106956 5.065513 4.032700 4.571444 5.525666 33 H 5.100358 5.059713 4.027449 4.565685 5.517362 11 12 13 14 15 11 C 0.000000 12 N 1.292653 0.000000 13 C 2.354114 1.407920 0.000000 14 C 2.932575 2.477270 1.403990 0.000000 15 C 4.296989 3.737999 2.426716 1.393688 0.000000 16 C 5.063043 4.240315 2.833621 2.437480 1.400308 17 C 4.731500 3.692289 2.426891 2.782289 2.400086 18 C 3.545571 2.409053 1.404013 2.413637 2.778523 19 H 3.796206 2.600338 2.148054 3.393761 3.864590 20 H 5.651669 4.551992 3.406727 3.870079 3.389499 21 C 6.548297 5.750520 4.343989 3.824923 2.537681 22 H 7.170765 6.232788 4.860095 4.544709 3.362105 23 H 6.942753 6.221666 4.841249 4.375571 3.144895 24 H 6.939534 6.251096 4.858082 4.054874 2.669738 25 H 4.993584 4.617928 3.406279 2.145337 1.087805 26 H 2.746833 2.733468 2.161691 1.086384 2.150323 27 H 1.097961 2.083170 2.603211 2.691135 3.978447 28 H 2.669129 3.960231 4.881555 5.001180 6.278684 29 H 4.619429 5.785719 6.972359 7.301015 8.639923 30 H 5.335270 6.146535 7.526579 8.201206 9.591273 31 H 6.846216 7.013930 8.359688 9.391707 10.687491 32 H 6.409004 6.852912 8.237694 9.062980 10.423237 33 H 6.403144 6.845542 8.242645 9.207451 10.552042 16 17 18 19 20 16 C 0.000000 17 C 1.403161 0.000000 18 C 2.435102 1.390400 0.000000 19 H 3.420836 2.158185 1.086135 0.000000 20 H 2.156882 1.087855 2.143680 2.477759 0.000000 21 C 1.510533 2.535778 3.819848 4.692983 2.736617 22 H 2.167501 2.749520 4.104079 4.822437 2.586984 23 H 2.166535 2.991431 4.264839 5.070401 3.041421 24 H 2.165936 3.426256 4.587040 5.542252 3.765276 25 H 2.153688 3.389433 3.866056 4.952016 4.293662 26 H 3.414936 3.867813 3.401651 4.294394 4.955458 27 H 4.923779 4.859364 3.886778 4.356736 5.848579 28 H 7.287448 7.193031 6.120597 6.389122 8.146409 29 H 9.591000 9.330899 8.116057 8.156122 10.217288 30 H 10.342704 9.801743 8.451248 8.211971 10.554778 31 H 11.086818 10.210079 8.842448 8.254296 10.700620 32 H 11.037323 10.352506 8.982305 8.588625 10.998514 33 H 11.048607 10.244198 8.853975 8.340600 10.809610 21 22 23 24 25 21 C 0.000000 22 H 1.095905 0.000000 23 H 1.098428 1.764272 0.000000 24 H 1.094830 1.771599 1.766885 0.000000 25 H 2.740204 3.657232 3.311292 2.433343 0.000000 26 H 4.687284 5.462616 5.230664 4.729325 2.462263 27 H 6.329707 7.088050 6.645325 6.617631 4.506303 28 H 8.671700 9.453051 8.944684 8.899946 6.661186 29 H 11.026994 11.737858 11.331385 11.294668 9.067476 30 H 11.846323 12.376815 12.245132 12.241077 10.203296 31 H 12.562353 12.798547 13.070101 13.115468 11.502233 32 H 12.538781 12.895599 13.067214 12.970786 11.115310 33 H 12.548729 12.918324 12.948353 13.093506 11.326682 26 27 28 29 30 26 H 0.000000 27 H 2.284338 0.000000 28 H 4.363604 2.368797 0.000000 29 H 6.681151 4.706498 2.487859 0.000000 30 H 7.774566 5.888991 4.292900 2.469238 0.000000 31 H 9.284961 7.788655 7.105190 5.975354 3.615669 32 H 8.753983 7.210828 6.132044 4.684313 2.330598 33 H 9.018285 7.203031 6.125027 4.679133 2.329420 31 32 33 31 H 0.000000 32 H 1.786006 0.000000 33 H 1.786152 1.789559 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 -5.555444 -1.523942 0.236009 2 8 0 -4.139763 -1.482973 0.218966 3 6 0 -3.538905 -0.272765 0.044585 4 6 0 -4.201680 0.940127 -0.114011 5 6 0 -3.483682 2.137669 -0.288545 6 6 0 -2.103571 2.117945 -0.303105 7 6 0 -1.401073 0.901597 -0.141966 8 6 0 -2.119557 -0.306171 0.031708 9 8 0 -1.517743 -1.493170 0.184362 10 1 0 -0.534257 -1.324772 0.142625 11 6 0 0.049211 0.907815 -0.159149 12 7 0 0.754454 -0.167395 -0.026837 13 6 0 2.161138 -0.118884 0.006694 14 6 0 2.887149 0.937664 0.579235 15 6 0 4.280518 0.909595 0.589283 16 6 0 4.994288 -0.160949 0.036717 17 6 0 4.259287 -1.222219 -0.513137 18 6 0 2.868947 -1.211174 -0.519768 19 1 0 2.308800 -2.040598 -0.941646 20 1 0 4.786304 -2.075460 -0.934637 21 6 0 6.504722 -0.174830 0.026464 22 1 0 6.899415 -1.171768 0.253046 23 1 0 6.899771 0.111540 -0.957646 24 1 0 6.916990 0.525677 0.759933 25 1 0 4.823702 1.732117 1.049422 26 1 0 2.361628 1.762523 1.052169 27 1 0 0.528648 1.884656 -0.305574 28 1 0 -1.537188 3.036277 -0.437067 29 1 0 -4.024669 3.070954 -0.411048 30 1 0 -5.285419 0.970040 -0.104773 31 1 0 -5.821601 -2.572629 0.380064 32 1 0 -5.968496 -0.928416 1.061828 33 1 0 -5.982846 -1.168094 -0.711550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3493145 0.1574638 0.1431874 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 1185.2985689579 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= 3.69D-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) = -785.818125182 A.U. after 14 cycles NFock= 14 Conv=0.80D-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 -- -19.17384 -19.15628 -14.34350 -10.25122 -10.24371 Alpha occ. eigenvalues -- -10.24361 -10.23834 -10.22208 -10.19759 -10.19587 Alpha occ. eigenvalues -- -10.19208 -10.19133 -10.18995 -10.18966 -10.18837 Alpha occ. eigenvalues -- -10.18771 -10.18541 -10.18531 -1.06648 -1.04135 Alpha occ. eigenvalues -- -0.93875 -0.85397 -0.84421 -0.77945 -0.75475 Alpha occ. eigenvalues -- -0.74572 -0.74455 -0.69557 -0.68949 -0.64425 Alpha occ. eigenvalues -- -0.61503 -0.59890 -0.59044 -0.57381 -0.53658 Alpha occ. eigenvalues -- -0.52427 -0.50658 -0.48074 -0.47216 -0.46672 Alpha occ. eigenvalues -- -0.46082 -0.45782 -0.44440 -0.42919 -0.42111 Alpha occ. eigenvalues -- -0.42029 -0.41805 -0.41180 -0.39511 -0.38981 Alpha occ. eigenvalues -- -0.38103 -0.37034 -0.35687 -0.35216 -0.34244 Alpha occ. eigenvalues -- -0.33808 -0.33463 -0.32607 -0.31083 -0.27717 Alpha occ. eigenvalues -- -0.25121 -0.24775 -0.21595 -0.19955 Alpha virt. eigenvalues -- -0.05684 -0.00175 0.01396 0.01803 0.05675 Alpha virt. eigenvalues -- 0.09026 0.09821 0.10922 0.11117 0.12305 Alpha virt. eigenvalues -- 0.13099 0.14557 0.14710 0.15590 0.16537 Alpha virt. eigenvalues -- 0.16774 0.17066 0.17669 0.18325 0.18615 Alpha virt. eigenvalues -- 0.19559 0.19983 0.21415 0.22789 0.23302 Alpha virt. eigenvalues -- 0.25266 0.27153 0.30471 0.31130 0.32489 Alpha virt. eigenvalues -- 0.33441 0.33868 0.34332 0.36357 0.38039 Alpha virt. eigenvalues -- 0.39830 0.43308 0.47567 0.49649 0.49999 Alpha virt. eigenvalues -- 0.51107 0.51463 0.51726 0.52453 0.52760 Alpha virt. eigenvalues -- 0.54227 0.54995 0.55281 0.55835 0.56952 Alpha virt. eigenvalues -- 0.57653 0.58208 0.58885 0.59422 0.59839 Alpha virt. eigenvalues -- 0.60380 0.60791 0.60881 0.61424 0.62357 Alpha virt. eigenvalues -- 0.62722 0.63975 0.64923 0.65951 0.66827 Alpha virt. eigenvalues -- 0.67617 0.68720 0.69624 0.70562 0.72844 Alpha virt. eigenvalues -- 0.73394 0.74075 0.74798 0.78195 0.79752 Alpha virt. eigenvalues -- 0.80875 0.81249 0.82863 0.83564 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-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 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 7 C -0.000039 -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 -0.000101 -0.000000 0.000000 0.000000 -0.000000 0.000000 10 H 0.001344 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 11 C 0.000095 0.000001 -0.000000 0.000000 -0.000000 -0.000000 12 N -0.002160 -0.000116 0.000000 -0.000000 -0.000000 -0.000000 13 C -0.039140 0.003681 0.000240 0.000026 0.000029 0.000011 14 C 0.006923 0.000503 0.007820 -0.000200 -0.000160 0.000123 15 C 0.000325 0.006054 -0.058386 0.002211 -0.001112 -0.002761 16 C 0.003792 -0.046954 0.352991 -0.027593 -0.026319 -0.028702 17 C -0.040098 0.355669 -0.066593 -0.002734 -0.002248 0.003278 18 C 0.346411 -0.041194 0.006767 0.000056 -0.000120 -0.000163 19 H 0.589947 -0.005798 -0.000159 -0.000006 0.000002 0.000002 20 H -0.005798 0.605979 -0.008763 0.003905 0.000898 0.000014 21 C -0.000159 -0.008763 5.215685 0.364386 0.362463 0.364822 22 H -0.000006 0.003905 0.364386 0.558967 -0.032175 -0.027079 23 H 0.000002 0.000898 0.362463 -0.032175 0.562032 -0.029560 24 H 0.000002 0.000014 0.364822 -0.027079 -0.029560 0.557525 25 H 0.000019 -0.000194 -0.009983 0.000040 0.000316 0.006184 26 H -0.000173 0.000019 -0.000178 0.000002 0.000003 -0.000009 27 H 0.000077 0.000000 -0.000000 -0.000000 0.000000 -0.000000 28 H 0.000000 -0.000000 0.000000 -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 -0.000009 0.006581 2 O -0.000000 0.000000 0.000000 0.000002 -0.000045 -0.007862 3 C -0.000000 -0.000000 -0.000250 0.000269 0.003100 -0.046363 4 C 0.000000 -0.000000 0.000025 0.005225 -0.038989 0.353762 5 C -0.000000 -0.000000 0.000237 -0.041177 0.358510 -0.038292 6 C 0.000000 -0.000004 -0.005906 0.354557 -0.036848 0.004871 7 C -0.000000 -0.000216 -0.060577 -0.046315 0.003448 0.000444 8 C 0.000000 0.000010 0.004881 0.004268 0.000776 0.004121 9 O -0.000000 -0.000002 -0.000419 -0.000047 0.000002 -0.000052 10 H 0.000000 -0.000000 0.001808 0.000003 0.000000 0.000004 11 C -0.000007 0.003598 0.339987 -0.007852 -0.000175 0.000001 12 N -0.000118 -0.009489 -0.058682 0.000180 0.000001 -0.000000 13 C 0.003243 -0.041626 -0.008972 -0.000007 -0.000000 -0.000000 14 C -0.041281 0.347129 0.010076 -0.000002 0.000000 0.000000 15 C 0.350684 -0.038957 -0.000478 -0.000000 -0.000000 0.000000 16 C -0.042056 0.003588 -0.000016 0.000000 -0.000000 -0.000000 17 C 0.006179 0.000593 0.000006 -0.000000 -0.000000 0.000000 18 C 0.000609 0.005595 0.000549 -0.000000 0.000000 -0.000000 19 H 0.000019 -0.000173 0.000077 0.000000 0.000000 -0.000000 20 H -0.000194 0.000019 0.000000 -0.000000 0.000000 -0.000000 21 C -0.009983 -0.000178 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000040 0.000002 -0.000000 -0.000000 0.000000 0.000000 23 H 0.000316 0.000003 0.000000 0.000000 0.000000 -0.000000 24 H 0.006184 -0.000009 -0.000000 -0.000000 0.000000 -0.000000 25 H 0.606962 -0.005469 0.000025 0.000000 0.000000 -0.000000 26 H -0.005469 0.598162 0.005357 0.000006 0.000000 -0.000000 27 H 0.000025 0.005357 0.626772 0.007750 -0.000001 -0.000000 28 H 0.000000 0.000006 0.007750 0.602362 -0.005155 -0.000188 29 H 0.000000 0.000000 -0.000001 -0.005155 0.592951 -0.005423 30 H -0.000000 -0.000000 -0.000000 -0.000188 -0.005423 0.590110 31 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000092 32 H -0.000000 -0.000000 -0.000000 0.000000 0.000004 0.001551 33 H -0.000000 -0.000000 -0.000000 0.000000 0.000004 0.001564 31 32 33 1 C 0.387684 0.361645 0.361474 2 O -0.033855 -0.035379 -0.035334 3 C 0.003383 -0.005663 -0.005666 4 C 0.000077 0.006039 0.006097 5 C -0.000002 -0.000083 -0.000089 6 C 0.000000 -0.000010 -0.000010 7 C 0.000004 0.000001 -0.000001 8 C 0.000117 -0.000519 -0.000501 9 O -0.000001 -0.000005 -0.000006 10 H -0.000000 0.000000 0.000000 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 0.000004 0.000004 30 H -0.000092 0.001551 0.001564 31 H 0.533450 -0.031739 -0.031584 32 H -0.031739 0.605410 -0.050804 33 H -0.031584 -0.050804 0.605289 Mulliken charges: 1 1 C -0.214728 2 O -0.493562 3 C 0.353761 4 C -0.202743 5 C -0.146645 6 C -0.199985 7 C 0.091099 8 C 0.254264 9 O -0.640155 10 H 0.439262 11 C 0.096126 12 N -0.585385 13 C 0.285462 14 C -0.156841 15 C -0.196151 16 C 0.183920 17 C -0.188165 18 C -0.151489 19 H 0.138739 20 H 0.126297 21 C -0.531113 22 H 0.160193 23 H 0.165950 24 H 0.156314 25 H 0.124847 26 H 0.132062 27 H 0.137754 28 H 0.126122 29 H 0.127850 30 H 0.135265 31 H 0.172558 32 H 0.149553 33 H 0.149567 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256949 2 O -0.493562 3 C 0.353761 4 C -0.067478 5 C -0.018795 6 C -0.073863 7 C 0.091099 8 C 0.254264 9 O -0.200893 11 C 0.233880 12 N -0.585385 13 C 0.285462 14 C -0.024779 15 C -0.071304 16 C 0.183920 17 C -0.061868 18 C -0.012750 21 C -0.048657 Electronic spatial extent (au): = 7288.9686 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0457 Y= 1.9260 Z= -0.2753 Tot= 1.9462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.8037 YY= -100.3858 ZZ= -107.4510 XY= -1.1352 XZ= -0.2005 YZ= 2.2064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.7432 YY= -5.8390 ZZ= -12.9042 XY= -1.1352 XZ= -0.2005 YZ= 2.2064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -86.9422 YYY= -2.6611 ZZZ= 3.0393 XYY= -2.2651 XXY= -21.5430 XXZ= 2.8621 XZZ= -5.3162 YZZ= -7.3094 YYZ= -2.8652 XYZ= 11.2558 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7328.9818 YYYY= -983.6228 ZZZZ= -193.8987 XXXY= 150.1434 XXXZ= -32.6327 YYYX= 16.0084 YYYZ= 0.1310 ZZZX= -13.5331 ZZZY= 1.6184 XXYY= -1513.4526 XXZZ= -1507.3833 YYZZ= -208.0482 XXYZ= 26.1318 YYXZ= 2.4239 ZZXY= 28.7261 N-N= 1.185298568958D+03 E-N=-4.197055660810D+03 KE= 7.784067575917D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173840 29.023761 2 O -19.156278 29.023500 3 O -14.343504 21.959061 4 O -10.251219 15.885218 5 O -10.243709 15.884623 6 O -10.243614 15.880798 7 O -10.238338 15.884340 8 O -10.222081 15.882650 9 O -10.197588 15.881296 10 O -10.195873 15.879739 11 O -10.192083 15.879699 12 O -10.191331 15.878335 13 O -10.189945 15.879946 14 O -10.189657 15.882607 15 O -10.188371 15.875496 16 O -10.187712 15.885158 17 O -10.185407 15.881630 18 O -10.185312 15.881949 19 O -1.066478 2.464993 20 O -1.041349 2.571417 21 O -0.938752 1.923194 22 O -0.853967 1.540510 23 O -0.844211 1.564158 24 O -0.779452 1.601863 25 O -0.754753 1.669387 26 O -0.745722 1.601683 27 O -0.744546 1.665807 28 O -0.695574 1.605186 29 O -0.689494 1.623122 30 O -0.644249 1.639236 31 O -0.615029 1.441562 32 O -0.598902 1.619114 33 O -0.590444 1.545256 34 O -0.573814 1.485490 35 O -0.536576 1.436337 36 O -0.524272 1.449283 37 O -0.506580 1.642287 38 O -0.480737 1.440399 39 O -0.472157 1.379657 40 O -0.466724 1.241001 41 O -0.460816 1.401233 42 O -0.457820 1.342331 43 O -0.444401 1.361388 44 O -0.429188 1.418677 45 O -0.421108 1.417919 46 O -0.420294 1.033774 47 O -0.418053 1.327010 48 O -0.411801 1.228479 49 O -0.395109 1.547268 50 O -0.389812 1.194884 51 O -0.381026 1.393456 52 O -0.370338 1.506507 53 O -0.356867 1.552712 54 O -0.352160 1.696710 55 O -0.342439 1.338967 56 O -0.338077 1.438924 57 O -0.334630 1.614774 58 O -0.326073 2.102449 59 O -0.310829 1.453216 60 O -0.277173 1.779515 61 O -0.251213 1.131160 62 O -0.247754 1.454996 63 O -0.215949 1.386262 64 O -0.199553 1.700022 65 V -0.056836 1.553610 66 V -0.001745 1.337876 67 V 0.013960 1.526077 68 V 0.018035 1.573320 69 V 0.056751 1.627768 70 V 0.090260 1.207207 71 V 0.098208 0.995409 72 V 0.109224 1.349543 73 V 0.111174 1.160421 74 V 0.123046 1.114735 75 V 0.130991 1.098549 76 V 0.145573 1.303747 77 V 0.147097 1.306032 78 V 0.155895 1.065762 79 V 0.165375 1.191988 80 V 0.167742 1.103145 81 V 0.170663 1.403567 82 V 0.176692 1.261877 83 V 0.183245 1.456582 84 V 0.186152 1.778877 85 V 0.195591 1.228656 86 V 0.199831 1.361210 87 V 0.214148 1.359430 88 V 0.227895 1.967273 89 V 0.233017 2.029656 90 V 0.252655 2.244840 91 V 0.271528 2.088030 92 V 0.304715 1.827668 93 V 0.311297 1.784365 94 V 0.324894 1.858415 95 V 0.334409 1.957955 96 V 0.338677 1.805305 97 V 0.343317 1.809012 98 V 0.363569 2.079411 99 V 0.380385 2.332151 100 V 0.398296 2.018225 101 V 0.433078 2.096718 102 V 0.475666 1.882022 103 V 0.496492 2.285086 104 V 0.499986 2.039394 105 V 0.511067 2.237188 106 V 0.514630 2.011093 107 V 0.517258 1.938740 108 V 0.524527 2.078201 109 V 0.527595 2.063002 110 V 0.542272 1.964258 111 V 0.549954 1.987190 112 V 0.552811 1.808429 113 V 0.558350 1.861660 114 V 0.569520 2.050242 115 V 0.576528 2.248385 116 V 0.582079 2.117304 117 V 0.588855 2.396109 118 V 0.594220 2.154989 119 V 0.598394 2.121008 120 V 0.603801 2.088672 121 V 0.607911 2.214230 122 V 0.608812 2.347941 123 V 0.614237 2.285340 124 V 0.623572 2.237698 125 V 0.627224 2.270329 126 V 0.639753 2.197789 127 V 0.649234 2.625649 128 V 0.659508 2.422450 129 V 0.668270 2.255420 130 V 0.676173 2.178510 131 V 0.687204 2.465085 132 V 0.696242 2.654800 133 V 0.705616 2.184832 134 V 0.728440 2.305138 135 V 0.733940 2.214014 136 V 0.740746 2.550193 137 V 0.747976 2.365469 138 V 0.781953 2.345109 139 V 0.797525 2.490789 140 V 0.808747 2.721502 141 V 0.812485 2.554390 142 V 0.828631 2.648598 143 V 0.835636 2.711060 144 V 0.839300 2.717333 145 V 0.844167 2.766752 146 V 0.853490 2.662175 147 V 0.860673 2.549658 148 V 0.870289 2.648083 149 V 0.872683 2.561276 150 V 0.890099 2.586487 151 V 0.895313 2.552497 152 V 0.900950 2.516837 153 V 0.903768 2.493291 154 V 0.910618 2.516612 155 V 0.930114 2.517619 156 V 0.940654 2.683121 157 V 0.956215 2.682088 158 V 0.966889 2.667025 159 V 0.979339 2.873184 160 V 0.992079 2.687469 161 V 1.002540 2.516615 162 V 1.004115 2.574335 163 V 1.016364 2.568304 164 V 1.031587 2.358577 165 V 1.045996 2.495193 166 V 1.062951 2.662706 167 V 1.080793 2.885573 168 V 1.086113 2.901788 169 V 1.095399 2.492726 170 V 1.109505 2.388760 171 V 1.114781 2.358970 172 V 1.147900 2.573857 173 V 1.161302 2.465804 174 V 1.175785 2.418296 175 V 1.191929 2.445013 176 V 1.197705 2.668116 177 V 1.224041 2.533113 178 V 1.239661 2.420347 179 V 1.258691 2.457505 180 V 1.269341 2.483372 181 V 1.309713 2.652957 182 V 1.317850 2.554203 183 V 1.325589 2.623894 184 V 1.338872 2.719909 185 V 1.367924 2.543164 186 V 1.375425 2.654543 187 V 1.398930 2.608692 188 V 1.411673 2.579106 189 V 1.419861 2.713343 190 V 1.433094 2.641499 191 V 1.456277 2.688296 192 V 1.460750 2.696058 193 V 1.468719 2.639207 194 V 1.472221 2.796400 195 V 1.477509 2.646454 196 V 1.504722 2.766481 197 V 1.516066 2.713166 198 V 1.523516 2.660097 199 V 1.530785 2.938516 200 V 1.548621 2.911197 201 V 1.607705 2.857377 202 V 1.669981 2.972343 203 V 1.694881 2.960018 204 V 1.748397 2.830993 205 V 1.758347 3.133281 206 V 1.760551 3.081814 207 V 1.781507 3.060892 208 V 1.791429 3.002627 209 V 1.801072 3.186282 210 V 1.815749 3.168788 211 V 1.823405 3.194363 212 V 1.831366 3.174054 213 V 1.842092 3.243112 214 V 1.850356 3.179736 215 V 1.885193 3.070478 216 V 1.901387 3.461692 217 V 1.906560 3.108787 218 V 1.914254 3.171696 219 V 1.927417 3.216389 220 V 1.931373 3.329761 221 V 1.947296 3.558171 222 V 1.971080 3.272363 223 V 1.978560 3.406894 224 V 1.982048 3.444983 225 V 2.007088 3.355383 226 V 2.030411 3.419059 227 V 2.043790 3.646591 228 V 2.055702 3.705164 229 V 2.067366 3.338937 230 V 2.102379 3.685990 231 V 2.111769 3.600577 232 V 2.124496 3.444238 233 V 2.141880 3.468326 234 V 2.148829 3.434131 235 V 2.158268 3.610216 236 V 2.192445 3.554591 237 V 2.206076 3.619216 238 V 2.228737 3.627366 239 V 2.236431 3.545689 240 V 2.247254 3.505494 241 V 2.264364 3.599927 242 V 2.287406 3.612808 243 V 2.295821 3.600054 244 V 2.310359 3.713971 245 V 2.316414 3.660905 246 V 2.322606 3.620925 247 V 2.334916 3.748853 248 V 2.357163 3.854775 249 V 2.361853 3.817448 250 V 2.369453 3.782370 251 V 2.388914 3.714184 252 V 2.406591 3.693343 253 V 2.453972 3.864164 254 V 2.486374 4.017536 255 V 2.509133 3.881349 256 V 2.516369 3.995081 257 V 2.567368 4.164258 258 V 2.596202 4.046347 259 V 2.608847 4.226712 260 V 2.615119 4.107383 261 V 2.630287 4.286427 262 V 2.651134 4.035739 263 V 2.664237 4.226429 264 V 2.682792 4.214037 265 V 2.693827 4.305670 266 V 2.711794 4.480172 267 V 2.751712 4.535514 268 V 2.771803 4.571140 269 V 2.801854 4.533229 270 V 2.814905 4.563405 271 V 2.845447 4.581978 272 V 2.850066 4.584539 273 V 2.898355 4.709213 274 V 2.909260 4.709811 275 V 2.952995 4.788781 276 V 2.975811 4.802725 277 V 3.043805 4.913636 278 V 3.115594 4.935199 279 V 3.202795 5.063032 280 V 3.300393 5.166969 281 V 3.421319 5.285115 282 V 3.453250 5.326984 283 V 3.969688 10.525336 284 V 4.075508 10.188146 285 V 4.091336 10.219801 286 V 4.098292 10.210969 287 V 4.115676 10.199111 288 V 4.130121 10.492827 289 V 4.144844 10.203298 290 V 4.191790 10.316805 291 V 4.214681 10.248034 292 V 4.253293 10.258986 293 V 4.280884 10.596683 294 V 4.332867 10.178733 295 V 4.350277 10.368387 296 V 4.423380 10.240637 297 V 4.468268 10.184333 298 V 4.594619 10.809480 299 V 4.736512 10.449915 300 V 5.010046 11.762359 Total kinetic energy from orbitals= 7.784067575917D+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 E-imine o-vanilin p-toluidine conformer 1 C1 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) 1.99943 -10.12874 2 C 1 S Val( 2S) 1.09810 -0.27619 3 C 1 S Ryd( 3S) 0.00144 1.14991 4 C 1 S Ryd( 4S) 0.00003 4.18818 5 C 1 px Val( 2p) 0.73995 -0.06264 6 C 1 px Ryd( 3p) 0.00292 0.54227 7 C 1 py Val( 2p) 1.24130 -0.10309 8 C 1 py Ryd( 3p) 0.00277 0.75233 9 C 1 pz Val( 2p) 1.22264 -0.09773 10 C 1 pz Ryd( 3p) 0.00029 0.59665 11 C 1 dxy Ryd( 3d) 0.00119 1.99514 12 C 1 dxz Ryd( 3d) 0.00182 1.97964 13 C 1 dyz Ryd( 3d) 0.00069 1.97340 14 C 1 dx2y2 Ryd( 3d) 0.00190 2.21942 15 C 1 dz2 Ryd( 3d) 0.00107 2.09731 16 O 2 S Cor( 1S) 1.99974 -18.96549 17 O 2 S Val( 2S) 1.58778 -0.85184 18 O 2 S Ryd( 3S) 0.00081 2.17897 19 O 2 S Ryd( 4S) 0.00006 3.56574 20 O 2 px Val( 2p) 1.45282 -0.29200 21 O 2 px Ryd( 3p) 0.00127 1.46583 22 O 2 py Val( 2p) 1.62224 -0.30892 23 O 2 py Ryd( 3p) 0.00215 1.19607 24 O 2 pz Val( 2p) 1.83251 -0.29726 25 O 2 pz Ryd( 3p) 0.00266 1.06980 26 O 2 dxy Ryd( 3d) 0.00136 2.44932 27 O 2 dxz Ryd( 3d) 0.00054 1.97332 28 O 2 dyz Ryd( 3d) 0.00154 1.98072 29 O 2 dx2y2 Ryd( 3d) 0.00130 2.59245 30 O 2 dz2 Ryd( 3d) 0.00081 2.29447 31 C 3 S Cor( 1S) 1.99877 -10.10834 32 C 3 S Val( 2S) 0.83049 -0.13489 33 C 3 S Ryd( 3S) 0.00151 1.16627 34 C 3 S Ryd( 4S) 0.00014 3.94389 35 C 3 px Val( 2p) 1.00527 -0.04579 36 C 3 px Ryd( 3p) 0.00426 1.03377 37 C 3 py Val( 2p) 0.84887 -0.01547 38 C 3 py Ryd( 3p) 0.00893 0.99842 39 C 3 pz Val( 2p) 1.02202 -0.10872 40 C 3 pz Ryd( 3p) 0.00095 0.66841 41 C 3 dxy Ryd( 3d) 0.00131 2.44060 42 C 3 dxz Ryd( 3d) 0.00080 1.92584 43 C 3 dyz Ryd( 3d) 0.00192 2.00678 44 C 3 dx2y2 Ryd( 3d) 0.00169 2.51978 45 C 3 dz2 Ryd( 3d) 0.00056 2.37294 46 C 4 S Cor( 1S) 1.99905 -10.04531 47 C 4 S Val( 2S) 0.95951 -0.16973 48 C 4 S Ryd( 3S) 0.00060 1.18913 49 C 4 S Ryd( 4S) 0.00006 4.05190 50 C 4 px Val( 2p) 1.20231 -0.05878 51 C 4 px Ryd( 3p) 0.00382 1.16164 52 C 4 py Val( 2p) 1.07134 -0.04424 53 C 4 py Ryd( 3p) 0.00378 0.81151 54 C 4 pz Val( 2p) 1.04919 -0.10627 55 C 4 pz Ryd( 3p) 0.00093 0.63883 56 C 4 dxy Ryd( 3d) 0.00057 2.43788 57 C 4 dxz Ryd( 3d) 0.00033 1.81274 58 C 4 dyz Ryd( 3d) 0.00062 1.98950 59 C 4 dx2y2 Ryd( 3d) 0.00079 2.40964 60 C 4 dz2 Ryd( 3d) 0.00048 2.29253 61 C 5 S Cor( 1S) 1.99910 -10.03801 62 C 5 S Val( 2S) 0.95078 -0.15741 63 C 5 S Ryd( 3S) 0.00064 1.36058 64 C 5 S Ryd( 4S) 0.00003 3.88238 65 C 5 px Val( 2p) 1.09701 -0.03379 66 C 5 px Ryd( 3p) 0.00506 0.80922 67 C 5 py Val( 2p) 1.15298 -0.04454 68 C 5 py Ryd( 3p) 0.00497 1.02813 69 C 5 pz Val( 2p) 1.04093 -0.09646 70 C 5 pz Ryd( 3p) 0.00101 0.63437 71 C 5 dxy Ryd( 3d) 0.00079 2.38212 72 C 5 dxz Ryd( 3d) 0.00053 1.93376 73 C 5 dyz Ryd( 3d) 0.00038 1.86947 74 C 5 dx2y2 Ryd( 3d) 0.00065 2.39136 75 C 5 dz2 Ryd( 3d) 0.00043 2.28350 76 C 6 S Cor( 1S) 1.99907 -10.04042 77 C 6 S Val( 2S) 0.94503 -0.15471 78 C 6 S Ryd( 3S) 0.00055 1.34253 79 C 6 S Ryd( 4S) 0.00004 3.90636 80 C 6 px Val( 2p) 1.10563 -0.03945 81 C 6 px Ryd( 3p) 0.00420 0.89089 82 C 6 py Val( 2p) 1.13865 -0.04356 83 C 6 py Ryd( 3p) 0.00436 1.01229 84 C 6 pz Val( 2p) 1.01398 -0.09937 85 C 6 pz Ryd( 3p) 0.00081 0.63486 86 C 6 dxy Ryd( 3d) 0.00084 2.38502 87 C 6 dxz Ryd( 3d) 0.00060 1.92524 88 C 6 dyz Ryd( 3d) 0.00035 1.88512 89 C 6 dx2y2 Ryd( 3d) 0.00058 2.44175 90 C 6 dz2 Ryd( 3d) 0.00043 2.29427 91 C 7 S Cor( 1S) 1.99897 -10.04557 92 C 7 S Val( 2S) 0.88551 -0.14006 93 C 7 S Ryd( 3S) 0.00056 1.07511 94 C 7 S Ryd( 4S) 0.00007 4.17986 95 C 7 px Val( 2p) 1.08486 -0.05782 96 C 7 px Ryd( 3p) 0.00465 1.23901 97 C 7 py Val( 2p) 1.10447 -0.05804 98 C 7 py Ryd( 3p) 0.00607 1.19251 99 C 7 pz Val( 2p) 1.10476 -0.10402 100 C 7 pz Ryd( 3p) 0.00091 0.71833 101 C 7 dxy Ryd( 3d) 0.00062 2.51406 102 C 7 dxz Ryd( 3d) 0.00040 1.91991 103 C 7 dyz Ryd( 3d) 0.00059 1.96610 104 C 7 dx2y2 Ryd( 3d) 0.00069 2.50640 105 C 7 dz2 Ryd( 3d) 0.00038 2.35614 106 C 8 S Cor( 1S) 1.99879 -10.11484 107 C 8 S Val( 2S) 0.82439 -0.13267 108 C 8 S Ryd( 3S) 0.00159 1.30919 109 C 8 S Ryd( 4S) 0.00014 3.88288 110 C 8 px Val( 2p) 1.00406 -0.04219 111 C 8 px Ryd( 3p) 0.00383 1.00941 112 C 8 py Val( 2p) 0.84268 -0.01550 113 C 8 py Ryd( 3p) 0.01029 0.98661 114 C 8 pz Val( 2p) 0.94823 -0.10629 115 C 8 pz Ryd( 3p) 0.00063 0.67165 116 C 8 dxy Ryd( 3d) 0.00137 2.45070 117 C 8 dxz Ryd( 3d) 0.00097 1.92494 118 C 8 dyz Ryd( 3d) 0.00197 1.99348 119 C 8 dx2y2 Ryd( 3d) 0.00183 2.49363 120 C 8 dz2 Ryd( 3d) 0.00054 2.38355 121 O 9 S Cor( 1S) 1.99977 -18.94106 122 O 9 S Val( 2S) 1.64754 -0.87612 123 O 9 S Ryd( 3S) 0.00028 2.00130 124 O 9 S Ryd( 4S) 0.00007 3.84297 125 O 9 px Val( 2p) 1.58487 -0.29343 126 O 9 px Ryd( 3p) 0.00132 1.42063 127 O 9 py Val( 2p) 1.63627 -0.30501 128 O 9 py Ryd( 3p) 0.00197 1.16987 129 O 9 pz Val( 2p) 1.79810 -0.28774 130 O 9 pz Ryd( 3p) 0.00166 0.99477 131 O 9 dxy Ryd( 3d) 0.00145 2.51692 132 O 9 dxz Ryd( 3d) 0.00027 1.81518 133 O 9 dyz Ryd( 3d) 0.00209 1.99837 134 O 9 dx2y2 Ryd( 3d) 0.00150 2.47723 135 O 9 dz2 Ryd( 3d) 0.00098 2.31463 136 H 10 S Val( 1S) 0.47981 0.15652 137 H 10 S Ryd( 2S) 0.00468 0.74651 138 C 11 S Cor( 1S) 1.99924 -10.10252 139 C 11 S Val( 2S) 0.92040 -0.17249 140 C 11 S Ryd( 3S) 0.00408 1.05706 141 C 11 S Ryd( 4S) 0.00012 3.84330 142 C 11 px Val( 2p) 1.01799 -0.03852 143 C 11 px Ryd( 3p) 0.00293 0.85411 144 C 11 py Val( 2p) 1.04655 -0.04180 145 C 11 py Ryd( 3p) 0.00646 0.97822 146 C 11 pz Val( 2p) 0.86683 -0.12027 147 C 11 pz Ryd( 3p) 0.00087 0.61331 148 C 11 dxy Ryd( 3d) 0.00120 2.41122 149 C 11 dxz Ryd( 3d) 0.00094 1.90411 150 C 11 dyz Ryd( 3d) 0.00101 1.89733 151 C 11 dx2y2 Ryd( 3d) 0.00160 2.45158 152 C 11 dz2 Ryd( 3d) 0.00044 2.24624 153 N 12 S Cor( 1S) 1.99932 -14.15240 154 N 12 S Val( 2S) 1.33942 -0.51283 155 N 12 S Ryd( 3S) 0.00204 1.80229 156 N 12 S Ryd( 4S) 0.00006 3.67559 157 N 12 px Val( 2p) 1.31505 -0.18512 158 N 12 px Ryd( 3p) 0.00368 1.31569 159 N 12 py Val( 2p) 1.58459 -0.22335 160 N 12 py Ryd( 3p) 0.00548 1.11961 161 N 12 pz Val( 2p) 1.26184 -0.19399 162 N 12 pz Ryd( 3p) 0.00224 0.82352 163 N 12 dxy Ryd( 3d) 0.00099 2.47459 164 N 12 dxz Ryd( 3d) 0.00045 2.02598 165 N 12 dyz Ryd( 3d) 0.00159 1.95504 166 N 12 dx2y2 Ryd( 3d) 0.00107 2.53871 167 N 12 dz2 Ryd( 3d) 0.00061 2.29057 168 C 13 S Cor( 1S) 1.99895 -10.07699 169 C 13 S Val( 2S) 0.84061 -0.12136 170 C 13 S Ryd( 3S) 0.00145 1.08480 171 C 13 S Ryd( 4S) 0.00010 4.06427 172 C 13 px Val( 2p) 0.90128 -0.01491 173 C 13 px Ryd( 3p) 0.00706 1.09405 174 C 13 py Val( 2p) 1.07655 -0.05810 175 C 13 py Ryd( 3p) 0.00606 0.93855 176 C 13 pz Val( 2p) 1.03107 -0.09025 177 C 13 pz Ryd( 3p) 0.00150 0.72973 178 C 13 dxy Ryd( 3d) 0.00127 2.41201 179 C 13 dxz Ryd( 3d) 0.00106 2.07916 180 C 13 dyz Ryd( 3d) 0.00045 2.22431 181 C 13 dx2y2 Ryd( 3d) 0.00113 2.35669 182 C 13 dz2 Ryd( 3d) 0.00055 2.15087 183 C 14 S Cor( 1S) 1.99902 -10.04203 184 C 14 S Val( 2S) 0.95504 -0.16290 185 C 14 S Ryd( 3S) 0.00078 1.14719 186 C 14 S Ryd( 4S) 0.00006 4.09622 187 C 14 px Val( 2p) 1.10111 -0.04262 188 C 14 px Ryd( 3p) 0.00358 0.87588 189 C 14 py Val( 2p) 1.11876 -0.06299 190 C 14 py Ryd( 3p) 0.00358 0.93349 191 C 14 pz Val( 2p) 1.06282 -0.09138 192 C 14 pz Ryd( 3p) 0.00143 0.74573 193 C 14 dxy Ryd( 3d) 0.00074 2.28130 194 C 14 dxz Ryd( 3d) 0.00058 2.02944 195 C 14 dyz Ryd( 3d) 0.00052 2.17143 196 C 14 dx2y2 Ryd( 3d) 0.00053 2.35712 197 C 14 dz2 Ryd( 3d) 0.00036 2.09066 198 C 15 S Cor( 1S) 1.99903 -10.03921 199 C 15 S Val( 2S) 0.94971 -0.15689 200 C 15 S Ryd( 3S) 0.00062 1.27258 201 C 15 S Ryd( 4S) 0.00005 3.96334 202 C 15 px Val( 2p) 1.09453 -0.03726 203 C 15 px Ryd( 3p) 0.00396 0.84719 204 C 15 py Val( 2p) 1.12469 -0.05863 205 C 15 py Ryd( 3p) 0.00398 0.93500 206 C 15 pz Val( 2p) 1.04234 -0.08856 207 C 15 pz Ryd( 3p) 0.00154 0.72292 208 C 15 dxy Ryd( 3d) 0.00074 2.28338 209 C 15 dxz Ryd( 3d) 0.00058 2.02046 210 C 15 dyz Ryd( 3d) 0.00052 2.14824 211 C 15 dx2y2 Ryd( 3d) 0.00060 2.33702 212 C 15 dz2 Ryd( 3d) 0.00037 2.09101 213 C 16 S Cor( 1S) 1.99903 -10.04755 214 C 16 S Val( 2S) 0.88564 -0.14051 215 C 16 S Ryd( 3S) 0.00041 1.03322 216 C 16 S Ryd( 4S) 0.00005 4.21554 217 C 16 px Val( 2p) 1.06314 -0.04348 218 C 16 px Ryd( 3p) 0.00471 1.19094 219 C 16 py Val( 2p) 1.06647 -0.04976 220 C 16 py Ryd( 3p) 0.00356 0.85021 221 C 16 pz Val( 2p) 1.00808 -0.08039 222 C 16 pz Ryd( 3p) 0.00217 0.73673 223 C 16 dxy Ryd( 3d) 0.00077 2.35157 224 C 16 dxz Ryd( 3d) 0.00064 2.02840 225 C 16 dyz Ryd( 3d) 0.00043 2.23212 226 C 16 dx2y2 Ryd( 3d) 0.00064 2.32465 227 C 16 dz2 Ryd( 3d) 0.00044 2.12329 228 C 17 S Cor( 1S) 1.99903 -10.03803 229 C 17 S Val( 2S) 0.95088 -0.15621 230 C 17 S Ryd( 3S) 0.00056 1.26559 231 C 17 S Ryd( 4S) 0.00005 3.97705 232 C 17 px Val( 2p) 1.09555 -0.03571 233 C 17 px Ryd( 3p) 0.00393 0.84396 234 C 17 py Val( 2p) 1.13278 -0.05711 235 C 17 py Ryd( 3p) 0.00397 0.96046 236 C 17 pz Val( 2p) 1.03346 -0.08836 237 C 17 pz Ryd( 3p) 0.00131 0.71309 238 C 17 dxy Ryd( 3d) 0.00075 2.28948 239 C 17 dxz Ryd( 3d) 0.00056 2.01548 240 C 17 dyz Ryd( 3d) 0.00049 2.13795 241 C 17 dx2y2 Ryd( 3d) 0.00062 2.34601 242 C 17 dz2 Ryd( 3d) 0.00039 2.10248 243 C 18 S Cor( 1S) 1.99903 -10.03850 244 C 18 S Val( 2S) 0.95665 -0.15953 245 C 18 S Ryd( 3S) 0.00071 1.23097 246 C 18 S Ryd( 4S) 0.00005 4.02103 247 C 18 px Val( 2p) 1.09901 -0.03523 248 C 18 px Ryd( 3p) 0.00478 0.86301 249 C 18 py Val( 2p) 1.12287 -0.05671 250 C 18 py Ryd( 3p) 0.00396 0.94103 251 C 18 pz Val( 2p) 1.02922 -0.08846 252 C 18 pz Ryd( 3p) 0.00152 0.71651 253 C 18 dxy Ryd( 3d) 0.00077 2.30696 254 C 18 dxz Ryd( 3d) 0.00057 2.00873 255 C 18 dyz Ryd( 3d) 0.00050 2.13547 256 C 18 dx2y2 Ryd( 3d) 0.00053 2.34493 257 C 18 dz2 Ryd( 3d) 0.00037 2.12030 258 H 19 S Val( 1S) 0.75452 0.09993 259 H 19 S Ryd( 2S) 0.00135 0.57844 260 H 20 S Val( 1S) 0.76388 0.09290 261 H 20 S Ryd( 2S) 0.00100 0.57427 262 C 21 S Cor( 1S) 1.99939 -10.05300 263 C 21 S Val( 2S) 1.09575 -0.25371 264 C 21 S Ryd( 3S) 0.00020 1.34904 265 C 21 S Ryd( 4S) 0.00001 4.16448 266 C 21 px Val( 2p) 1.08627 -0.07065 267 C 21 px Ryd( 3p) 0.00091 0.52362 268 C 21 py Val( 2p) 1.25205 -0.08828 269 C 21 py Ryd( 3p) 0.00214 0.65539 270 C 21 pz Val( 2p) 1.24727 -0.08786 271 C 21 pz Ryd( 3p) 0.00075 0.64619 272 C 21 dxy Ryd( 3d) 0.00057 2.07039 273 C 21 dxz Ryd( 3d) 0.00063 1.96882 274 C 21 dyz Ryd( 3d) 0.00063 2.06279 275 C 21 dx2y2 Ryd( 3d) 0.00076 2.20172 276 C 21 dz2 Ryd( 3d) 0.00070 2.09505 277 H 22 S Val( 1S) 0.75817 0.08349 278 H 22 S Ryd( 2S) 0.00091 0.65285 279 H 23 S Val( 1S) 0.75472 0.08194 280 H 23 S Ryd( 2S) 0.00098 0.64851 281 H 24 S Val( 1S) 0.76142 0.08356 282 H 24 S Ryd( 2S) 0.00084 0.65650 283 H 25 S Val( 1S) 0.76485 0.09108 284 H 25 S Ryd( 2S) 0.00105 0.57743 285 H 26 S Val( 1S) 0.76276 0.08747 286 H 26 S Ryd( 2S) 0.00109 0.60092 287 H 27 S Val( 1S) 0.80018 0.05144 288 H 27 S Ryd( 2S) 0.00277 0.63792 289 H 28 S Val( 1S) 0.76587 0.08870 290 H 28 S Ryd( 2S) 0.00106 0.58244 291 H 29 S Val( 1S) 0.76085 0.09871 292 H 29 S Ryd( 2S) 0.00079 0.56831 293 H 30 S Val( 1S) 0.75970 0.08822 294 H 30 S Ryd( 2S) 0.00086 0.63366 295 H 31 S Val( 1S) 0.76931 0.08187 296 H 31 S Ryd( 2S) 0.00053 0.59975 297 H 32 S Val( 1S) 0.79773 0.05445 298 H 32 S Ryd( 2S) 0.00191 0.65334 299 H 33 S Val( 1S) 0.79770 0.05440 300 H 33 S Ryd( 2S) 0.00192 0.65364 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 -0.31553 1.99943 4.30200 0.01410 6.31553 O 2 -0.50759 1.99974 6.49536 0.01249 8.50759 C 3 0.27251 1.99877 3.70666 0.02207 5.72749 C 4 -0.29338 1.99905 4.28236 0.01198 6.29338 C 5 -0.25529 1.99910 4.24171 0.01449 6.25529 C 6 -0.21511 1.99907 4.20329 0.01275 6.21511 C 7 -0.19353 1.99897 4.17960 0.01496 6.19353 C 8 0.35868 1.99879 3.61935 0.02318 5.64132 O 9 -0.67814 1.99977 6.66678 0.01159 8.67814 H 10 0.51551 0.00000 0.47981 0.00468 0.48449 C 11 0.12933 1.99924 3.85177 0.01966 5.87067 N 12 -0.51842 1.99932 5.50089 0.01821 7.51842 C 13 0.13091 1.99895 3.84951 0.02062 5.86909 C 14 -0.24891 1.99902 4.23773 0.01215 6.24891 C 15 -0.22326 1.99903 4.21126 0.01296 6.22326 C 16 -0.03617 1.99903 4.02332 0.01382 6.03617 C 17 -0.22431 1.99903 4.21267 0.01261 6.22431 C 18 -0.22055 1.99903 4.20775 0.01377 6.22055 H 19 0.24414 0.00000 0.75452 0.00135 0.75586 H 20 0.23512 0.00000 0.76388 0.00100 0.76488 C 21 -0.68803 1.99939 4.68134 0.00730 6.68803 H 22 0.24092 0.00000 0.75817 0.00091 0.75908 H 23 0.24430 0.00000 0.75472 0.00098 0.75570 H 24 0.23774 0.00000 0.76142 0.00084 0.76226 H 25 0.23410 0.00000 0.76485 0.00105 0.76590 H 26 0.23615 0.00000 0.76276 0.00109 0.76385 H 27 0.19705 0.00000 0.80018 0.00277 0.80295 H 28 0.23307 0.00000 0.76587 0.00106 0.76693 H 29 0.23836 0.00000 0.76085 0.00079 0.76164 H 30 0.23944 0.00000 0.75970 0.00086 0.76056 H 31 0.23017 0.00000 0.76931 0.00053 0.76983 H 32 0.20036 0.00000 0.79773 0.00191 0.79964 H 33 0.20038 0.00000 0.79770 0.00192 0.79962 ======================================================================= * Total * -0.00000 35.98475 91.72480 0.29045 128.00000 Natural Population -------------------------------------------------------- Core 35.98475 ( 99.9576% of 36) Valence 91.72480 ( 99.7009% of 92) Natural Minimal Basis 127.70955 ( 99.7731% of 128) Natural Rydberg Basis 0.29045 ( 0.2269% 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( 4.91)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.83)2p( 2.88)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( 3.29)3p( 0.01) C 6 [core]2S( 0.95)2p( 3.26)3p( 0.01) C 7 [core]2S( 0.89)2p( 3.29)3p( 0.01) C 8 [core]2S( 0.82)2p( 2.79)3p( 0.01)3d( 0.01) O 9 [core]2S( 1.65)2p( 5.02)3d( 0.01) H 10 1S( 0.48) C 11 [core]2S( 0.92)2p( 2.93)3p( 0.01)3d( 0.01) N 12 [core]2S( 1.34)2p( 4.16)3p( 0.01) C 13 [core]2S( 0.84)2p( 3.01)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( 0.89)2p( 3.14)3p( 0.01) C 17 [core]2S( 0.95)2p( 3.26)3p( 0.01) C 18 [core]2S( 0.96)2p( 3.25)3p( 0.01) H 19 1S( 0.75) H 20 1S( 0.76) C 21 [core]2S( 1.10)2p( 3.59) H 22 1S( 0.76) H 23 1S( 0.75) H 24 1S( 0.76) H 25 1S( 0.76) H 26 1S( 0.76) H 27 1S( 0.80) H 28 1S( 0.77) H 29 1S( 0.76) H 30 1S( 0.76) H 31 1S( 0.77) H 32 1S( 0.80) H 33 1S( 0.80) 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) 1.90 121.01037 6.98963 18 37 0 9 7 7 0.51 2(2) 1.90 121.01037 6.98963 18 37 0 9 7 7 0.51 3(1) 1.80 120.96959 7.03041 18 35 0 11 6 7 0.51 4(2) 1.80 120.96959 7.03041 18 35 0 11 6 7 0.51 5(1) 1.70 122.30432 5.69568 18 37 0 9 4 7 0.47 6(2) 1.70 122.30432 5.69568 18 37 0 9 4 7 0.47 7(1) 1.60 123.37122 4.62878 18 40 0 6 1 9 1.26 8(2) 1.60 124.75184 3.24816 18 41 0 5 0 7 0.45 9(3) 1.60 124.71858 3.28142 18 41 0 5 0 7 0.47 10(4) 1.60 124.16166 3.83834 18 40 0 6 1 7 0.40 11(5) 1.60 124.75184 3.24816 18 41 0 5 0 7 0.45 12(6) 1.60 124.71858 3.28142 18 41 0 5 0 7 0.47 13(7) 1.60 124.16166 3.83834 18 40 0 6 1 7 0.40 14(8) 1.60 124.75184 3.24816 18 41 0 5 0 7 0.45 15(9) 1.60 124.71858 3.28142 18 41 0 5 0 7 0.47 16(1) 1.50 124.10276 3.89724 18 40 0 6 0 8 0.61 17(2) 1.50 124.10276 3.89724 18 40 0 6 0 8 0.61 18(1) 1.60 124.75184 3.24816 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 35.98477 ( 99.958% of 36) Valence Lewis 88.76707 ( 96.486% of 92) ================== ============================ Total Lewis 124.75184 ( 97.462% of 128) ----------------------------------------------------- Valence non-Lewis 3.04085 ( 2.376% of 128) Rydberg non-Lewis 0.20732 ( 0.162% of 128) ================== ============================ Total non-Lewis 3.24816 ( 2.538% of 128) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99238) BD ( 1) C 1 - O 2 ( 32.02%) 0.5659* C 1 s( 21.07%)p 3.73( 78.66%)d 0.01( 0.27%) 0.0002 0.4579 -0.0330 -0.0018 0.8824 0.0459 0.0691 -0.0274 -0.0166 0.0034 0.0056 -0.0015 -0.0004 0.0439 -0.0267 ( 67.98%) 0.8245* O 2 s( 28.27%)p 2.54( 71.67%)d 0.00( 0.07%) -0.0001 0.5317 -0.0051 0.0002 -0.8461 -0.0036 -0.0134 -0.0209 0.0086 0.0029 -0.0128 0.0014 -0.0014 0.0160 -0.0153 2. (1.99072) BD ( 1) C 1 - H 31 ( 61.60%) 0.7849* C 1 s( 26.17%)p 2.82( 73.76%)d 0.00( 0.07%) 0.0001 -0.5115 0.0060 0.0003 0.1980 -0.0072 0.8278 -0.0138 -0.1136 0.0020 -0.0096 0.0013 0.0057 0.0218 0.0108 ( 38.40%) 0.6196* H 31 s(100.00%) -1.0000 -0.0009 3. (1.99560) BD ( 1) C 1 - H 32 ( 60.66%) 0.7788* C 1 s( 26.41%)p 2.78( 73.52%)d 0.00( 0.07%) 0.0001 0.5138 0.0111 0.0005 -0.2904 -0.0117 0.4757 -0.0155 0.6513 0.0025 -0.0094 -0.0126 0.0187 -0.0064 0.0099 ( 39.34%) 0.6272* H 32 s(100.00%) 1.0000 0.0049 4. (1.99560) BD ( 1) C 1 - H 33 ( 60.66%) 0.7788* C 1 s( 26.41%)p 2.78( 73.51%)d 0.00( 0.07%) 0.0001 0.5138 0.0112 0.0005 -0.3019 -0.0118 0.2862 -0.0156 -0.7495 0.0020 -0.0060 0.0151 -0.0132 -0.0018 0.0172 ( 39.34%) 0.6272* H 33 s(100.00%) 1.0000 0.0049 5. (1.99063) BD ( 1) O 2 - C 3 ( 67.00%) 0.8185* O 2 s( 32.77%)p 2.05( 67.16%)d 0.00( 0.07%) -0.0000 0.5724 -0.0016 -0.0003 0.3467 0.0058 0.7350 0.0019 -0.1057 -0.0003 0.0065 -0.0009 -0.0065 -0.0202 -0.0143 ( 33.00%) 0.5744* C 3 s( 25.27%)p 2.95( 74.52%)d 0.01( 0.21%) -0.0002 0.5022 -0.0230 -0.0044 -0.4215 0.0017 -0.7443 -0.0431 0.1077 0.0060 0.0316 -0.0045 -0.0087 -0.0229 -0.0209 6. (1.98038) BD ( 1) C 3 - C 4 ( 50.21%) 0.7086* C 3 s( 39.41%)p 1.54( 60.56%)d 0.00( 0.03%) 0.0001 -0.6277 -0.0072 0.0001 0.4205 0.0082 -0.6494 0.0041 0.0838 -0.0007 0.0138 -0.0018 0.0027 0.0074 0.0078 ( 49.79%) 0.7056* C 4 s( 34.37%)p 1.91( 65.58%)d 0.00( 0.05%) 0.0001 -0.5862 0.0043 -0.0032 -0.3681 0.0150 0.7147 0.0198 -0.0941 -0.0029 0.0144 -0.0018 0.0040 0.0091 0.0121 7. (1.70450) BD ( 2) C 3 - C 4 ( 49.13%) 0.7009* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0003 -0.0000 0.0001 0.0124 -0.0002 0.1360 -0.0013 0.9903 -0.0092 0.0003 0.0000 0.0210 -0.0029 -0.0051 ( 50.87%) 0.7132* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 -0.0000 -0.0000 0.0123 -0.0001 0.1367 -0.0013 0.9903 -0.0097 0.0021 0.0164 -0.0132 0.0021 0.0029 8. (1.97202) BD ( 1) C 3 - C 8 ( 50.07%) 0.7076* C 3 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0002 0.5928 0.0037 0.0019 0.8026 -0.0164 -0.0540 -0.0272 -0.0025 0.0039 -0.0042 0.0002 0.0004 0.0180 -0.0090 ( 49.93%) 0.7066* C 8 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 0.0029 0.0013 -0.8019 0.0171 -0.0187 -0.0266 0.0124 0.0034 0.0016 -0.0006 0.0005 0.0187 -0.0083 9. (1.97547) BD ( 1) C 4 - C 5 ( 50.65%) 0.7117* C 4 s( 35.99%)p 1.78( 63.98%)d 0.00( 0.03%) -0.0002 0.5998 -0.0100 -0.0001 0.4002 -0.0169 0.6846 0.0271 -0.0995 -0.0036 0.0141 -0.0021 -0.0034 -0.0040 -0.0108 ( 49.35%) 0.7025* C 5 s( 34.28%)p 1.92( 65.68%)d 0.00( 0.04%) 0.0000 0.5854 -0.0082 0.0000 -0.4276 -0.0373 -0.6802 0.0017 0.0995 0.0002 0.0129 -0.0019 -0.0044 -0.0101 -0.0114 10. (1.97812) BD ( 1) C 4 - H 30 ( 61.98%) 0.7873* C 4 s( 29.59%)p 2.38( 70.36%)d 0.00( 0.05%) 0.0003 -0.5439 -0.0110 0.0027 0.8385 -0.0104 -0.0147 -0.0119 -0.0084 0.0017 -0.0004 0.0005 0.0004 -0.0187 0.0124 ( 38.02%) 0.6166* H 30 s(100.00%) -1.0000 -0.0012 11. (1.98051) BD ( 1) C 5 - C 6 ( 49.73%) 0.7052* C 5 s( 35.77%)p 1.79( 64.19%)d 0.00( 0.04%) -0.0000 0.5980 -0.0091 0.0005 0.8002 0.0185 0.0092 0.0321 -0.0111 -0.0047 -0.0032 0.0000 -0.0005 0.0161 -0.0115 ( 50.27%) 0.7090* C 6 s( 36.38%)p 1.75( 63.59%)d 0.00( 0.04%) 0.0000 0.6030 -0.0111 -0.0008 -0.7960 -0.0157 0.0311 0.0318 0.0057 -0.0042 0.0024 -0.0008 -0.0004 0.0157 -0.0106 12. (1.73963) BD ( 2) C 5 - C 6 ( 50.97%) 0.7139* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 0.0000 -0.0000 0.0122 -0.0002 0.1372 -0.0019 0.9902 -0.0140 0.0024 0.0181 -0.0086 0.0014 0.0017 ( 49.03%) 0.7002* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0003 0.0001 0.0001 0.0123 -0.0001 0.1373 -0.0012 0.9902 -0.0087 -0.0027 -0.0192 -0.0070 0.0007 0.0022 13. (1.98181) BD ( 1) C 5 - H 29 ( 61.98%) 0.7873* C 5 s( 29.92%)p 2.34( 70.03%)d 0.00( 0.05%) -0.0003 0.5468 0.0138 -0.0003 -0.4178 0.0082 0.7188 -0.0122 -0.0944 0.0016 -0.0164 0.0021 -0.0039 -0.0091 -0.0117 ( 38.02%) 0.6166* H 29 s(100.00%) 1.0000 0.0012 14. (1.97219) BD ( 1) C 6 - C 7 ( 48.39%) 0.6956* C 6 s( 34.08%)p 1.93( 65.87%)d 0.00( 0.04%) 0.0000 0.5838 -0.0045 0.0023 0.4155 0.0209 -0.6909 0.0016 0.0908 -0.0005 -0.0134 0.0017 -0.0041 -0.0098 -0.0119 ( 51.61%) 0.7184* C 7 s( 34.82%)p 1.87( 65.15%)d 0.00( 0.03%) -0.0002 0.5901 -0.0032 -0.0002 -0.3984 0.0095 0.6958 0.0084 -0.0925 -0.0012 -0.0116 0.0015 -0.0033 -0.0067 -0.0102 15. (1.98093) BD ( 1) C 6 - H 28 ( 61.75%) 0.7858* C 6 s( 29.49%)p 2.39( 70.45%)d 0.00( 0.05%) -0.0004 0.5429 0.0125 -0.0011 0.4382 -0.0147 0.7082 -0.0053 -0.1035 0.0008 0.0172 -0.0025 -0.0041 -0.0077 -0.0119 ( 38.25%) 0.6184* H 28 s(100.00%) 1.0000 0.0019 16. (1.97402) BD ( 1) C 7 - C 8 ( 51.04%) 0.7144* C 7 s( 33.14%)p 2.02( 66.82%)d 0.00( 0.04%) -0.0002 0.5757 0.0042 0.0016 -0.4015 0.0113 -0.7045 -0.0025 0.1031 0.0002 0.0136 -0.0020 -0.0041 -0.0089 -0.0112 ( 48.96%) 0.6997* C 8 s( 38.08%)p 1.63( 61.88%)d 0.00( 0.04%) -0.0001 0.6170 0.0110 0.0004 0.4422 -0.0033 0.6440 -0.0114 -0.0918 0.0016 0.0151 -0.0022 -0.0031 -0.0070 -0.0080 17. (1.61369) BD ( 2) C 7 - C 8 ( 56.61%) 0.7524* C 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 0.0003 0.0005 0.0001 0.0120 -0.0006 0.1383 -0.0004 0.9902 -0.0026 -0.0009 -0.0060 -0.0094 0.0014 0.0023 ( 43.39%) 0.6587* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0006 0.0000 0.0001 0.0117 0.0004 0.1337 -0.0002 0.9907 0.0022 0.0005 0.0024 0.0201 -0.0028 -0.0049 18. (1.97479) BD ( 1) C 7 - C 11 ( 51.27%) 0.7160* C 7 s( 31.98%)p 2.13( 67.98%)d 0.00( 0.04%) -0.0000 0.5655 -0.0031 -0.0016 0.8243 0.0007 -0.0090 0.0117 -0.0089 -0.0023 -0.0014 -0.0002 -0.0003 0.0162 -0.0108 ( 48.73%) 0.6981* C 11 s( 35.84%)p 1.79( 64.11%)d 0.00( 0.04%) -0.0001 0.5987 -0.0033 0.0022 -0.8002 0.0087 -0.0252 0.0081 0.0085 0.0008 0.0040 -0.0012 0.0002 0.0177 -0.0104 19. (1.99417) BD ( 1) C 8 - O 9 ( 34.07%) 0.5837* C 8 s( 26.20%)p 2.81( 73.60%)d 0.01( 0.20%) -0.0002 0.5112 -0.0251 -0.0039 0.4001 0.0073 -0.7510 -0.0490 0.0969 0.0066 -0.0310 0.0040 -0.0078 -0.0232 -0.0211 ( 65.93%) 0.8120* O 9 s( 33.42%)p 1.99( 66.50%)d 0.00( 0.07%) 0.0000 0.5781 -0.0018 -0.0009 -0.3899 -0.0081 0.7105 0.0057 -0.0902 -0.0006 -0.0089 0.0011 -0.0061 -0.0200 -0.0144 20. (1.98426) BD ( 1) O 9 - H 10 ( 78.76%) 0.8874* O 9 s( 25.98%)p 2.85( 73.93%)d 0.00( 0.09%) -0.0002 0.5097 -0.0008 0.0037 0.8573 0.0119 0.0532 -0.0277 -0.0255 0.0036 0.0200 -0.0036 -0.0024 0.0157 -0.0168 ( 21.24%) 0.4609* H 10 s(100.00%) 0.9995 0.0302 21. (1.98751) BD ( 1) C 11 - N 12 ( 39.94%) 0.6320* C 11 s( 32.52%)p 2.07( 67.38%)d 0.00( 0.10%) 0.0000 0.5690 -0.0388 -0.0013 0.4481 0.0184 -0.6638 -0.0412 0.1738 0.0026 -0.0235 0.0051 -0.0082 -0.0127 -0.0135 ( 60.06%) 0.7750* N 12 s( 39.16%)p 1.55( 60.78%)d 0.00( 0.05%) 0.0000 0.6255 -0.0195 0.0015 -0.4574 -0.0209 0.6307 0.0162 0.0137 -0.0056 -0.0142 0.0007 -0.0005 -0.0128 -0.0132 22. (1.91418) BD ( 2) C 11 - N 12 ( 38.26%) 0.6185* C 11 s( 0.27%)p99.99( 99.56%)d 0.62( 0.17%) -0.0003 -0.0515 0.0079 0.0014 -0.0341 -0.0044 0.1885 0.0035 0.9792 -0.0041 0.0049 0.0197 -0.0343 0.0054 0.0087 ( 61.74%) 0.7858* N 12 s( 0.27%)p99.99( 99.59%)d 0.49( 0.13%) 0.0002 -0.0520 0.0042 -0.0009 0.0162 0.0016 0.0419 -0.0015 0.9967 0.0208 -0.0002 -0.0012 0.0359 -0.0025 -0.0055 23. (1.98632) BD ( 1) C 11 - H 27 ( 60.79%) 0.7797* C 11 s( 31.45%)p 2.18( 68.49%)d 0.00( 0.06%) -0.0003 0.5601 0.0274 -0.0012 0.3949 -0.0115 0.7207 -0.0174 -0.0958 -0.0012 0.0166 -0.0020 -0.0050 -0.0134 -0.0110 ( 39.21%) 0.6262* H 27 s(100.00%) 1.0000 0.0079 24. (1.98311) BD ( 1) N 12 - C 13 ( 59.96%) 0.7743* N 12 s( 34.25%)p 1.92( 65.70%)d 0.00( 0.06%) -0.0001 0.5851 -0.0110 -0.0020 0.8099 -0.0014 0.0073 -0.0269 0.0170 0.0065 0.0109 0.0002 -0.0013 0.0162 -0.0138 ( 40.04%) 0.6328* C 13 s( 28.26%)p 2.54( 71.64%)d 0.00( 0.10%) -0.0000 0.5313 -0.0160 -0.0030 -0.8457 -0.0202 -0.0051 -0.0225 -0.0150 0.0005 0.0023 0.0011 0.0010 0.0274 -0.0158 25. (1.97557) BD ( 1) C 13 - C 14 ( 50.54%) 0.7109* C 13 s( 36.35%)p 1.75( 63.61%)d 0.00( 0.03%) -0.0002 0.6029 0.0080 0.0011 0.3695 -0.0104 0.6380 0.0035 0.3040 0.0063 0.0125 0.0053 0.0101 -0.0060 -0.0048 ( 49.46%) 0.7033* C 14 s( 34.51%)p 1.90( 65.44%)d 0.00( 0.04%) -0.0000 0.5875 -0.0028 0.0031 -0.4387 -0.0222 -0.5802 0.0021 -0.3533 0.0045 0.0127 0.0073 0.0124 -0.0044 -0.0058 26. (1.64245) BD ( 2) C 13 - C 14 ( 49.71%) 0.7051* C 13 s( 0.01%)p99.99( 99.96%)d 2.41( 0.03%) -0.0000 0.0087 -0.0057 -0.0005 -0.0078 -0.0077 -0.4329 0.0093 0.9011 -0.0100 -0.0066 0.0105 0.0050 0.0045 0.0079 ( 50.29%) 0.7091* C 14 s( 0.02%)p99.99( 99.94%)d 1.70( 0.04%) 0.0002 0.0141 -0.0048 -0.0005 -0.0238 -0.0048 -0.4959 0.0025 0.8677 -0.0060 0.0006 -0.0002 -0.0102 -0.0088 -0.0141 27. (1.97379) BD ( 1) C 13 - C 18 ( 50.89%) 0.7134* C 13 s( 35.26%)p 1.84( 64.71%)d 0.00( 0.03%) -0.0002 0.5938 0.0020 0.0009 0.3829 -0.0241 -0.6362 -0.0059 -0.3083 -0.0055 -0.0122 -0.0049 0.0098 -0.0071 -0.0052 ( 49.11%) 0.7008* C 18 s( 34.50%)p 1.90( 65.46%)d 0.00( 0.04%) 0.0001 0.5873 -0.0055 0.0025 -0.4219 -0.0265 0.6188 -0.0025 0.3047 -0.0014 -0.0129 -0.0063 0.0118 -0.0064 -0.0070 28. (1.97725) BD ( 1) C 14 - C 15 ( 50.20%) 0.7085* C 14 s( 35.95%)p 1.78( 64.02%)d 0.00( 0.04%) -0.0001 0.5994 -0.0125 0.0003 0.7993 0.0160 -0.0040 0.0277 0.0100 0.0140 -0.0030 -0.0011 0.0014 0.0159 -0.0104 ( 49.80%) 0.7057* C 15 s( 35.37%)p 1.83( 64.59%)d 0.00( 0.04%) -0.0000 0.5946 -0.0113 -0.0001 -0.8024 -0.0156 0.0259 0.0294 0.0003 0.0156 0.0013 0.0015 0.0012 0.0169 -0.0108 29. (1.98018) BD ( 1) C 14 - H 26 ( 61.88%) 0.7866* C 14 s( 29.48%)p 2.39( 70.47%)d 0.00( 0.05%) -0.0003 0.5428 0.0114 -0.0029 -0.4081 0.0138 0.6451 -0.0066 0.3489 -0.0001 -0.0144 -0.0081 0.0134 -0.0058 -0.0056 ( 38.12%) 0.6174* H 26 s(100.00%) 1.0000 0.0018 30. (1.97625) BD ( 1) C 15 - C 16 ( 49.45%) 0.7032* C 15 s( 35.52%)p 1.81( 64.44%)d 0.00( 0.04%) 0.0000 0.5960 -0.0047 0.0022 0.4217 0.0252 -0.6007 0.0029 -0.3242 0.0030 -0.0118 -0.0062 0.0120 -0.0059 -0.0058 ( 50.55%) 0.7110* C 16 s( 34.27%)p 1.92( 65.69%)d 0.00( 0.04%) -0.0001 0.5854 -0.0014 0.0009 -0.3914 0.0128 0.6355 0.0141 0.3153 0.0079 -0.0132 -0.0066 0.0100 -0.0044 -0.0063 31. (1.64717) BD ( 2) C 15 - C 16 ( 50.64%) 0.7116* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0054 -0.0006 -0.0003 -0.0111 0.0009 -0.4767 0.0033 0.8788 -0.0067 0.0007 -0.0000 -0.0109 -0.0082 -0.0138 ( 49.36%) 0.7026* C 16 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0091 0.0005 0.0002 -0.0112 0.0007 -0.4565 0.0039 0.8893 -0.0076 0.0076 -0.0155 0.0059 0.0047 0.0072 32. (1.98174) BD ( 1) C 15 - H 25 ( 61.81%) 0.7862* C 15 s( 29.07%)p 2.44( 70.87%)d 0.00( 0.05%) -0.0004 0.5390 0.0127 -0.0017 0.4199 -0.0115 0.6404 -0.0082 0.3494 -0.0048 0.0147 0.0084 0.0134 -0.0063 -0.0058 ( 38.19%) 0.6180* H 25 s(100.00%) 1.0000 0.0019 33. (1.97594) BD ( 1) C 16 - C 17 ( 50.59%) 0.7113* C 16 s( 34.04%)p 1.94( 65.92%)d 0.00( 0.04%) -0.0001 0.5834 -0.0016 0.0009 -0.4037 0.0125 -0.6219 -0.0142 -0.3303 -0.0068 0.0132 0.0070 0.0106 -0.0037 -0.0059 ( 49.41%) 0.7029* C 17 s( 35.32%)p 1.83( 64.64%)d 0.00( 0.04%) 0.0000 0.5943 -0.0048 0.0020 0.4344 0.0245 0.6032 -0.0045 0.3053 -0.0011 0.0123 0.0062 0.0114 -0.0057 -0.0064 34. (1.98429) BD ( 1) C 16 - C 21 ( 50.80%) 0.7127* C 16 s( 31.64%)p 2.16( 68.33%)d 0.00( 0.03%) -0.0001 0.5625 0.0021 -0.0016 0.8265 -0.0085 -0.0090 0.0005 0.0000 0.0001 -0.0001 -0.0003 0.0014 0.0148 -0.0096 ( 49.20%) 0.7014* C 21 s( 28.62%)p 2.49( 71.34%)d 0.00( 0.05%) 0.0003 0.5349 -0.0104 0.0004 -0.8445 -0.0052 0.0070 0.0001 0.0078 0.0023 -0.0005 -0.0002 -0.0005 0.0188 -0.0104 35. (1.97820) BD ( 1) C 17 - C 18 ( 49.99%) 0.7070* C 17 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0103 0.0002 -0.8018 -0.0150 -0.0036 -0.0292 -0.0115 -0.0150 -0.0024 -0.0008 0.0012 0.0168 -0.0107 ( 50.01%) 0.7072* C 18 s( 35.80%)p 1.79( 64.16%)d 0.00( 0.04%) -0.0001 0.5982 -0.0114 -0.0001 0.7999 0.0150 -0.0195 -0.0301 -0.0049 -0.0152 0.0024 0.0013 0.0009 0.0163 -0.0105 36. (1.68663) BD ( 2) C 17 - C 18 ( 50.24%) 0.7088* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0019 -0.0007 -0.0003 -0.0094 0.0008 -0.4476 0.0046 0.8939 -0.0069 0.0077 -0.0160 0.0058 0.0041 0.0065 ( 49.76%) 0.7054* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0028 -0.0012 -0.0003 -0.0076 -0.0008 -0.4480 0.0044 0.8937 -0.0074 -0.0083 0.0160 0.0061 0.0044 0.0070 37. (1.98183) BD ( 1) C 17 - H 20 ( 61.85%) 0.7865* C 17 s( 29.10%)p 2.43( 70.85%)d 0.00( 0.05%) 0.0004 -0.5393 -0.0121 0.0018 -0.4083 0.0119 0.6593 -0.0081 0.3270 -0.0038 0.0148 0.0073 -0.0126 0.0074 0.0070 ( 38.15%) 0.6176* H 20 s(100.00%) -1.0000 -0.0017 38. (1.98081) BD ( 1) C 18 - H 19 ( 62.29%) 0.7892* C 18 s( 29.66%)p 2.37( 70.29%)d 0.00( 0.05%) 0.0003 -0.5445 -0.0127 0.0021 0.4246 -0.0110 0.6440 -0.0082 0.3282 -0.0046 -0.0150 -0.0078 -0.0121 0.0054 0.0066 ( 37.71%) 0.6141* H 19 s(100.00%) -1.0000 -0.0021 39. (1.98605) BD ( 1) C 21 - H 22 ( 62.02%) 0.7876* C 21 s( 23.87%)p 3.19( 76.07%)d 0.00( 0.06%) -0.0000 0.4886 0.0028 -0.0001 0.3042 0.0125 -0.7963 0.0084 0.1838 0.0034 -0.0130 0.0025 -0.0076 -0.0158 -0.0106 ( 37.98%) 0.6162* H 22 s(100.00%) 1.0000 0.0008 40. (1.97846) BD ( 1) C 21 - H 23 ( 62.16%) 0.7884* C 21 s( 23.48%)p 3.26( 76.46%)d 0.00( 0.06%) -0.0000 0.4845 0.0033 0.0000 0.3012 0.0124 0.2304 0.0009 -0.7878 0.0038 0.0035 -0.0125 -0.0100 0.0006 0.0182 ( 37.84%) 0.6152* H 23 s(100.00%) 1.0000 0.0014 41. (1.98988) BD ( 1) C 21 - H 24 ( 61.88%) 0.7866* C 21 s( 24.02%)p 3.16( 75.92%)d 0.00( 0.06%) -0.0000 0.4901 0.0022 -0.0002 0.3201 0.0126 0.5584 -0.0092 0.5871 -0.0049 0.0098 0.0099 0.0184 -0.0065 0.0044 ( 38.12%) 0.6174* H 24 s(100.00%) 1.0000 0.0004 42. (1.99943) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 43. (1.99974) CR ( 1) O 2 s(100.00%) 1.0000 0.0002 -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 44. (1.99877) CR ( 1) C 3 s(100.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0001 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 45. (1.99905) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0001 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 46. (1.99910) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 47. (1.99907) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 48. (1.99897) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 49. (1.99879) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 50. (1.99977) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 51. (1.99924) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 52. (1.99932) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 0.0002 -0.0000 0.0002 -0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 53. (1.99895) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 54. (1.99903) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 55. (1.99904) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0003 -0.0000 0.0001 -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 0.0001 -0.0000 -0.0003 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 58. (1.99904) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0003 0.0000 -0.0001 -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 0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 60. (1.96292) LP ( 1) O 2 s( 38.93%)p 1.57( 61.00%)d 0.00( 0.06%) -0.0001 0.6240 0.0030 -0.0002 0.4031 0.0004 -0.6632 0.0038 0.0876 -0.0005 0.0205 -0.0028 0.0033 0.0110 0.0078 61. (1.83896) LP ( 2) O 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0013 0.0000 0.0000 0.0087 -0.0000 0.1373 -0.0004 0.9900 -0.0031 -0.0016 -0.0134 0.0270 -0.0039 -0.0065 62. (1.97333) LP ( 1) O 9 s( 40.57%)p 1.46( 59.37%)d 0.00( 0.06%) -0.0002 0.6369 0.0007 -0.0020 -0.3326 0.0034 -0.6879 0.0049 0.0988 -0.0007 -0.0180 0.0024 0.0042 0.0146 0.0077 63. (1.80292) LP ( 2) O 9 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.12%) 0.0000 0.0022 0.0001 0.0000 0.0197 -0.0002 0.1348 -0.0012 0.9900 -0.0078 0.0020 0.0098 0.0326 -0.0043 -0.0083 64. (1.84990) LP ( 1) N 12 s( 26.38%)p 2.79( 73.58%)d 0.00( 0.04%) 0.0003 0.5132 0.0217 0.0005 -0.3640 0.0242 -0.7733 0.0210 0.0651 -0.0000 -0.0125 0.0027 0.0020 0.0138 0.0075 65. (0.00232) RY*( 1) C 1 s( 19.93%)p 2.48( 49.38%)d 1.54( 30.69%) -0.0000 0.0055 0.4428 -0.0568 0.0436 -0.6543 -0.0291 -0.2476 0.0037 0.0394 -0.5389 0.0751 0.0302 0.0789 0.0612 66. (0.00164) RY*( 2) C 1 s( 0.78%)p99.99( 95.54%)d 4.74( 3.68%) 0.0000 -0.0253 -0.0295 0.0791 -0.0413 0.4418 -0.0211 -0.8629 0.0031 0.1163 -0.1444 0.0145 0.0207 0.1237 0.0069 67. (0.00153) RY*( 3) C 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 0.0000 -0.0001 0.0003 0.0003 -0.0000 0.0021 0.0027 0.0006 0.0204 0.0363 0.1369 0.9888 -0.0403 0.0134 -0.0053 68. (0.00040) RY*( 4) C 1 s( 9.16%)p 2.66( 24.39%)d 7.26( 66.45%) -0.0000 0.0004 0.2942 0.0707 0.0246 -0.3522 -0.0020 -0.3437 0.0001 0.0336 0.7790 -0.1066 -0.0335 -0.2117 0.0204 69. (0.00025) RY*( 5) C 1 s( 0.00%)p 1.00( 94.49%)d 0.06( 5.50%) -0.0000 0.0000 0.0050 0.0020 0.0005 0.0016 -0.0008 0.1281 -0.0063 0.9636 0.0109 -0.0275 0.2237 -0.0366 -0.0526 70. (0.00003) RY*( 6) C 1 s( 13.70%)p 0.23( 3.17%)d 6.07( 83.13%) 71. (0.00000) RY*( 7) C 1 s( 58.90%)p 0.45( 26.69%)d 0.24( 14.41%) 72. (0.00000) RY*( 8) C 1 s( 0.32%)p16.10( 5.15%)d99.99( 94.53%) 73. (0.00000) RY*( 9) C 1 s( 96.43%)p 0.01( 1.09%)d 0.03( 2.48%) 74. (0.00000) RY*(10) C 1 s( 0.72%)p 0.66( 0.48%)d99.99( 98.80%) 75. (0.00296) RY*( 1) O 2 s( 19.68%)p 3.68( 72.47%)d 0.40( 7.85%) -0.0000 0.0103 0.4434 -0.0104 -0.0102 -0.5076 -0.0000 0.6795 0.0001 -0.0717 -0.2493 0.0348 -0.0005 -0.1138 0.0468 76. (0.00273) RY*( 2) O 2 s( 0.01%)p 1.00( 97.41%)d 0.03( 2.58%) -0.0000 0.0002 0.0086 -0.0002 -0.0001 -0.0169 0.0003 -0.1232 0.0018 -0.9791 0.0060 0.0874 -0.1300 0.0168 0.0314 77. (0.00067) RY*( 3) O 2 s( 8.75%)p 8.89( 77.77%)d 1.54( 13.48%) 0.0000 0.0042 0.2956 0.0101 -0.0044 0.8051 0.0033 0.3555 -0.0004 -0.0555 -0.2333 0.0302 0.0563 0.2672 0.0696 78. (0.00023) RY*( 4) O 2 s( 0.01%)p 0.66( 0.01%)d99.99( 99.98%) -0.0000 -0.0000 0.0113 0.0023 0.0001 -0.0009 0.0004 -0.0086 0.0034 -0.0012 -0.1198 -0.8384 -0.5094 0.0626 0.1380 79. (0.00019) RY*( 5) O 2 s( 69.13%)p 0.37( 25.34%)d 0.08( 5.53%) -0.0000 -0.0035 0.8210 0.1312 0.0011 0.0257 -0.0026 -0.4979 0.0003 0.0697 0.1058 -0.0004 -0.0366 -0.1992 -0.0551 80. (0.00007) RY*( 6) O 2 s( 16.81%)p 0.90( 15.21%)d 4.04( 67.97%) 81. (0.00006) RY*( 7) O 2 s( 74.22%)p 0.03( 2.32%)d 0.32( 23.46%) 82. (0.00001) RY*( 8) O 2 s( 0.20%)p13.17( 2.57%)d99.99( 97.23%) 83. (0.00001) RY*( 9) O 2 s( 10.73%)p 0.54( 5.81%)d 7.78( 83.47%) 84. (0.00001) RY*(10) O 2 s( 0.48%)p 2.80( 1.36%)d99.99( 98.16%) 85. (0.00762) RY*( 1) C 3 s( 1.61%)p60.41( 97.27%)d 0.70( 1.12%) 0.0000 0.0336 0.1053 -0.0624 0.0011 -0.2989 -0.0305 0.9311 0.0042 -0.1238 0.0435 -0.0049 -0.0165 -0.0942 -0.0136 86. (0.00422) RY*( 2) C 3 s( 0.14%)p99.99( 82.83%)d99.99( 17.03%) 0.0000 0.0187 0.0268 -0.0173 0.0209 0.8795 0.0024 0.2295 -0.0004 -0.0413 -0.0022 0.0035 -0.0673 -0.4061 -0.0289 87. (0.00237) RY*( 3) C 3 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 0.0000 -0.0000 0.0013 -0.0006 0.0001 -0.0011 0.0029 0.0124 0.0209 0.0904 -0.0583 -0.3504 -0.8936 0.1248 0.2255 88. (0.00151) RY*( 4) C 3 s( 63.53%)p 0.05( 2.92%)d 0.53( 33.55%) -0.0000 -0.0014 0.7962 -0.0369 -0.0079 -0.1090 -0.0281 -0.1267 0.0040 0.0195 -0.5161 0.0724 -0.0222 -0.2508 0.0241 89. (0.00068) RY*( 5) C 3 s( 0.00%)p 1.00( 78.19%)d 0.28( 21.81%) 0.0000 -0.0001 -0.0005 0.0027 0.0001 0.0107 0.0005 0.1201 0.0030 0.8760 -0.0500 -0.3975 0.2322 -0.0364 -0.0484 90. (0.00053) RY*( 6) C 3 s( 0.01%)p99.99( 20.98%)d99.99( 79.01%) -0.0000 0.0002 0.0053 0.0103 -0.0003 -0.0025 -0.0015 -0.0607 -0.0102 -0.4538 -0.1054 -0.8378 0.2703 -0.0418 -0.0485 91. (0.00029) RY*( 7) C 3 s( 33.08%)p 0.22( 7.44%)d 1.80( 59.48%) -0.0000 0.0104 0.5461 0.1802 -0.0154 0.2614 -0.0058 0.0757 0.0011 -0.0095 0.4385 -0.0565 0.0704 0.6264 -0.0439 92. (0.00019) RY*( 8) C 3 s( 5.21%)p 1.73( 9.02%)d16.47( 85.77%) -0.0000 -0.0222 0.2107 0.0847 0.0197 -0.2338 0.0315 -0.1826 -0.0046 0.0281 0.6684 -0.0887 -0.1501 -0.5635 -0.2513 93. (0.00009) RY*( 9) C 3 s( 90.04%)p 0.00( 0.45%)d 0.11( 9.51%) 94. (0.00003) RY*(10) C 3 s( 6.56%)p 0.03( 0.17%)d14.21( 93.26%) 95. (0.00361) RY*( 1) C 4 s( 0.17%)p99.99( 92.75%)d42.00( 7.09%) -0.0000 -0.0116 0.0321 0.0228 -0.0250 -0.9621 0.0004 0.0328 0.0002 0.0062 -0.0488 0.0109 -0.0246 -0.2564 0.0449 96. (0.00266) RY*( 2) C 4 s( 0.58%)p99.99( 98.02%)d 2.41( 1.40%) -0.0000 -0.0101 0.0755 0.0024 0.0082 0.0448 -0.0301 0.9793 0.0041 -0.1351 -0.1163 0.0160 0.0014 -0.0130 0.0069 97. (0.00091) RY*( 3) C 4 s( 0.00%)p 1.00( 52.21%)d 0.92( 47.79%) -0.0000 0.0000 0.0000 0.0001 -0.0002 -0.0080 -0.0020 -0.0984 -0.0143 -0.7156 -0.0250 -0.1173 -0.6549 0.0914 0.1622 98. (0.00053) RY*( 4) C 4 s( 0.00%)p 1.00( 44.88%)d 1.23( 55.11%) 0.0000 0.0000 0.0066 0.0014 0.0002 -0.0079 0.0008 -0.0918 0.0054 -0.6635 -0.0087 -0.1224 0.7056 -0.0981 -0.1693 99. (0.00037) RY*( 5) C 4 s( 92.67%)p 0.01( 0.87%)d 0.07( 6.46%) 0.0000 0.0022 0.9531 0.1354 0.0167 -0.0095 0.0096 -0.0891 -0.0016 0.0175 -0.1732 0.0211 0.0129 0.1802 -0.0384 100. (0.00007) RY*( 6) C 4 s( 3.50%)p 0.47( 1.66%)d27.12( 94.85%) 101. (0.00004) RY*( 7) C 4 s( 71.59%)p 0.00( 0.25%)d 0.39( 28.16%) 102. (0.00003) RY*( 8) C 4 s( 0.00%)p 1.00( 2.95%)d32.89( 97.05%) 103. (0.00004) RY*( 9) C 4 s( 4.30%)p 1.50( 6.47%)d20.76( 89.23%) 104. (0.00001) RY*(10) C 4 s( 27.23%)p 0.00( 0.07%)d 2.67( 72.69%) 105. (0.00480) RY*( 1) C 5 s( 0.24%)p99.99( 92.81%)d29.45( 6.95%) 0.0000 -0.0128 0.0426 0.0196 -0.0129 -0.5138 0.0280 0.8075 -0.0038 -0.1055 0.2238 -0.0320 0.0206 0.1328 0.0186 106. (0.00311) RY*( 2) C 5 s( 0.00%)p 1.00( 98.90%)d 0.01( 1.10%) 0.0000 0.0016 0.0040 0.0037 0.0375 -0.8433 0.0199 -0.5186 -0.0031 0.0841 -0.0710 0.0082 0.0097 0.0758 -0.0057 107. (0.00073) RY*( 3) C 5 s( 0.00%)p 1.00( 63.05%)d 0.59( 36.95%) -0.0000 0.0000 0.0027 0.0008 0.0002 0.0112 0.0018 0.1100 0.0136 0.7862 -0.0567 -0.3650 -0.4635 0.0606 0.1206 108. (0.00060) RY*( 4) C 5 s( 0.00%)p 1.00( 29.07%)d 2.44( 70.93%) -0.0000 -0.0000 0.0052 0.0022 0.0001 -0.0068 0.0005 -0.0740 0.0044 -0.5340 -0.1136 -0.7865 -0.2650 0.0293 0.0818 109. (0.00026) RY*( 5) C 5 s( 98.82%)p 0.00( 0.07%)d 0.01( 1.11%) -0.0000 0.0018 0.9940 0.0139 0.0101 0.0151 -0.0178 -0.0093 0.0023 0.0021 -0.0895 0.0168 -0.0090 -0.0377 -0.0355 110. (0.00009) RY*( 6) C 5 s( 0.28%)p 4.03( 1.12%)d99.99( 98.60%) 111. (0.00004) RY*( 7) C 5 s( 43.20%)p 0.02( 1.01%)d 1.29( 55.79%) 112. (0.00001) RY*( 8) C 5 s( 12.20%)p 0.51( 6.19%)d 6.69( 81.61%) 113. (0.00000) RY*( 9) C 5 s( 0.90%)p 8.64( 7.77%)d99.99( 91.33%) 114. (0.00001) RY*(10) C 5 s( 44.40%)p 0.00( 0.15%)d 1.25( 55.46%) 115. (0.00469) RY*( 1) C 6 s( 0.07%)p99.99( 93.46%)d91.83( 6.47%) 0.0000 -0.0079 0.0231 0.0104 0.0119 0.6486 0.0238 0.7088 -0.0034 -0.1036 -0.2247 0.0304 0.0214 0.1127 0.0124 116. (0.00257) RY*( 2) C 6 s( 0.12%)p99.99( 97.48%)d19.21( 2.39%) -0.0000 -0.0143 0.0305 0.0105 0.0263 -0.7417 -0.0140 0.6461 0.0016 -0.0804 -0.1097 0.0172 -0.0050 -0.1028 0.0317 117. (0.00078) RY*( 3) C 6 s( 0.00%)p 1.00( 25.25%)d 2.96( 74.75%) 0.0000 0.0000 0.0005 0.0002 0.0002 0.0049 0.0019 0.0680 0.0138 0.4977 0.0901 0.6839 -0.5034 0.0800 0.1087 118. (0.00062) RY*( 4) C 6 s( 0.00%)p 1.00( 68.25%)d 0.47( 31.75%) -0.0000 -0.0001 0.0021 0.0024 -0.0002 -0.0078 0.0003 -0.1113 0.0032 -0.8186 0.0788 0.5552 -0.0545 0.0095 -0.0003 119. (0.00023) RY*( 5) C 6 s( 93.79%)p 0.00( 0.32%)d 0.06( 5.89%) -0.0000 0.0024 0.9667 0.0580 -0.0183 0.0463 -0.0103 -0.0240 0.0015 0.0058 0.0314 -0.0036 -0.0365 -0.2373 -0.0161 120. (0.00007) RY*( 6) C 6 s( 2.27%)p 1.25( 2.83%)d41.81( 94.90%) 121. (0.00004) RY*( 7) C 6 s( 60.65%)p 0.00( 0.11%)d 0.65( 39.24%) 122. (0.00001) RY*( 8) C 6 s( 1.04%)p 6.07( 6.32%)d89.02( 92.64%) 123. (0.00002) RY*( 9) C 6 s( 3.78%)p 1.55( 5.87%)d23.93( 90.36%) 124. (0.00001) RY*(10) C 6 s( 38.32%)p 0.01( 0.24%)d 1.60( 61.44%) 125. (0.00640) RY*( 1) C 7 s( 0.02%)p99.99( 98.04%)d99.99( 1.95%) -0.0000 0.0050 0.0098 0.0056 0.0104 0.3647 0.0053 -0.9132 -0.0007 0.1154 -0.1304 0.0159 -0.0049 -0.0467 0.0016 126. (0.00447) RY*( 2) C 7 s( 0.67%)p99.99( 94.09%)d 7.89( 5.25%) -0.0000 -0.0142 0.0785 0.0170 0.0088 0.9022 0.0010 0.3499 0.0003 -0.0659 0.0950 -0.0073 -0.0207 -0.2040 0.0371 127. (0.00096) RY*( 3) C 7 s( 0.40%)p99.99( 73.68%)d64.28( 25.92%) -0.0000 0.0005 0.0605 -0.0192 0.0010 0.0102 0.0017 0.1096 0.0080 0.8513 0.0600 0.2933 0.3951 -0.0609 -0.0987 128. (0.00064) RY*( 4) C 7 s( 0.96%)p 8.40( 8.08%)d94.53( 90.95%) -0.0000 0.0004 0.0968 -0.0161 0.0004 -0.0028 0.0000 0.0318 -0.0057 0.2825 0.0609 0.3675 -0.8463 0.1238 0.1982 129. (0.00054) RY*( 5) C 7 s( 90.57%)p 0.01( 0.85%)d 0.09( 8.58%) -0.0000 0.0013 0.9510 -0.0364 0.0004 -0.0538 0.0088 -0.0566 -0.0021 -0.0482 0.2080 -0.1398 0.0504 0.1294 -0.0606 130. (0.00027) RY*( 6) C 7 s( 0.44%)p40.73( 17.84%)d99.99( 81.72%) 0.0000 0.0000 0.0658 0.0066 -0.0003 -0.0125 0.0008 -0.0567 0.0065 -0.4183 0.0984 0.8657 0.2306 -0.0130 -0.0689 131. (0.00014) RY*( 7) C 7 s( 22.19%)p 0.14( 3.17%)d 3.36( 74.64%) 0.0000 0.0004 0.0983 0.4607 -0.0116 0.1330 -0.0116 0.1164 0.0016 0.0133 -0.6094 0.0638 0.1103 0.5851 0.1284 132. (0.00009) RY*( 8) C 7 s( 16.09%)p 0.12( 1.90%)d 5.10( 82.02%) 133. (0.00005) RY*( 9) C 7 s( 53.67%)p 0.04( 2.26%)d 0.82( 44.07%) 134. (0.00002) RY*(10) C 7 s( 15.05%)p 0.01( 0.17%)d 5.63( 84.78%) 135. (0.00826) RY*( 1) C 8 s( 2.50%)p38.49( 96.23%)d 0.51( 1.27%) 0.0000 0.0456 0.1394 -0.0591 0.0023 0.1102 -0.0299 0.9651 0.0045 -0.1334 -0.0223 0.0048 -0.0180 -0.1085 -0.0069 136. (0.00365) RY*( 2) C 8 s( 0.03%)p99.99( 89.86%)d99.99( 10.12%) 0.0000 0.0128 -0.0091 -0.0026 -0.0202 -0.9450 -0.0050 0.0715 0.0016 -0.0038 -0.0033 0.0123 -0.0602 -0.3120 0.0045 137. (0.00283) RY*( 3) C 8 s( 0.00%)p 1.00( 6.33%)d14.79( 93.67%) 0.0000 0.0003 0.0036 -0.0010 -0.0008 -0.0134 -0.0026 0.0354 -0.0179 0.2481 -0.0379 -0.3885 0.8529 -0.1366 -0.1952 138. (0.00160) RY*( 4) C 8 s( 42.26%)p 0.11( 4.67%)d 1.26( 53.07%) -0.0000 -0.0057 0.6492 -0.0324 -0.0039 0.1479 -0.0223 -0.1542 0.0030 0.0235 0.5255 -0.0539 -0.0731 -0.4950 0.0361 139. (0.00064) RY*( 5) C 8 s( 0.01%)p 1.00( 1.97%)d49.83( 98.03%) -0.0000 -0.0000 0.0070 -0.0035 0.0002 -0.0016 0.0011 -0.0202 0.0102 -0.1384 -0.1236 -0.9113 -0.3496 0.0361 0.1048 140. (0.00055) RY*( 6) C 8 s( 35.71%)p 0.19( 6.79%)d 1.61( 57.51%) -0.0000 0.0141 0.5955 0.0474 0.0234 -0.2556 -0.0313 0.0314 0.0040 -0.0027 0.0529 -0.0121 0.1311 0.7382 0.1005 141. (0.00031) RY*( 7) C 8 s( 0.08%)p99.99( 91.51%)d99.99( 8.41%) 0.0000 -0.0008 0.0255 0.0101 -0.0006 -0.0055 0.0007 -0.1359 -0.0041 -0.9469 -0.0324 0.0369 0.2699 -0.0553 -0.0761 142. (0.00021) RY*( 8) C 8 s( 23.31%)p 0.08( 1.97%)d 3.21( 74.72%) 0.0000 -0.0148 0.4412 0.1955 -0.0093 0.0729 0.0240 -0.0979 -0.0031 0.0641 -0.7896 0.1023 -0.0924 -0.2319 -0.2258 143. (0.00010) RY*( 9) C 8 s( 92.46%)p 0.01( 0.49%)d 0.08( 7.05%) 144. (0.00002) RY*(10) C 8 s( 3.88%)p 0.07( 0.28%)d24.67( 95.84%) 145. (0.00171) RY*( 1) O 9 s( 3.02%)p29.81( 90.10%)d 2.27( 6.88%) 0.0000 0.0044 0.1623 -0.0621 0.0078 0.6882 0.0005 0.5976 0.0005 0.2650 0.1151 -0.0674 0.0538 -0.2189 0.0113 146. (0.00166) RY*( 2) O 9 s( 0.47%)p99.99( 92.37%)d15.28( 7.16%) 0.0000 0.0019 0.0613 -0.0304 0.0033 0.2481 -0.0001 0.1051 -0.0015 -0.9226 0.0672 0.1340 -0.2088 -0.0501 0.0547 147. (0.00025) RY*( 3) O 9 s( 85.38%)p 0.15( 13.23%)d 0.02( 1.39%) 0.0000 0.0032 0.9211 0.0729 0.0069 -0.3438 -0.0043 0.1182 0.0005 -0.0083 0.0494 -0.0021 -0.0299 -0.0890 -0.0516 148. (0.00016) RY*( 4) O 9 s( 10.77%)p 8.09( 87.12%)d 0.20( 2.11%) -0.0000 -0.0091 0.3111 0.1041 -0.0259 0.5785 0.0055 -0.7281 -0.0002 0.0759 -0.1262 0.0021 -0.0032 0.0529 -0.0481 149. (0.00004) RY*( 5) O 9 s( 77.17%)p 0.04( 2.74%)d 0.26( 20.09%) 150. (0.00003) RY*( 6) O 9 s( 0.29%)p 3.56( 1.03%)d99.99( 98.69%) 151. (0.00003) RY*( 7) O 9 s( 0.82%)p 7.29( 5.98%)d99.99( 93.20%) 152. (0.00001) RY*( 8) O 9 s( 0.29%)p20.21( 5.91%)d99.99( 93.80%) 153. (0.00001) RY*( 9) O 9 s( 14.34%)p 0.09( 1.35%)d 5.88( 84.31%) 154. (0.00001) RY*(10) O 9 s( 7.48%)p 0.07( 0.49%)d12.31( 92.04%) 155. (0.00512) RY*( 1) H 10 s(100.00%) -0.0302 0.9995 156. (0.00500) RY*( 1) C 11 s( 10.31%)p 8.27( 85.30%)d 0.43( 4.38%) -0.0000 0.0294 0.3144 -0.0586 0.0232 -0.2244 -0.0325 0.8825 0.0022 -0.1490 -0.0515 0.0003 -0.0144 -0.2025 -0.0010 157. (0.00439) RY*( 2) C 11 s( 27.27%)p 1.86( 50.65%)d 0.81( 22.08%) -0.0000 -0.0030 0.5197 0.0508 -0.0210 -0.5820 -0.0384 -0.4073 0.0010 0.0042 0.2449 -0.0315 -0.0519 -0.3964 -0.0033 158. (0.00138) RY*( 3) C 11 s( 28.19%)p 2.24( 63.20%)d 0.31( 8.61%) -0.0000 -0.0026 0.5252 -0.0780 0.0010 0.6834 -0.0152 0.0159 0.0031 0.4056 0.2130 -0.0212 -0.0263 -0.1986 -0.0124 159. (0.00138) RY*( 4) C 11 s( 0.39%)p 8.89( 3.50%)d99.99( 96.11%) -0.0000 -0.0006 0.0590 0.0213 -0.0009 0.0576 -0.0065 -0.0186 -0.0351 -0.1734 0.1094 0.8417 -0.4770 0.0757 0.0863 160. (0.00062) RY*( 5) C 11 s( 9.66%)p 8.61( 83.24%)d 0.73( 7.10%) -0.0000 -0.0027 0.2953 -0.0970 0.0022 0.2870 -0.0099 -0.1452 0.0052 -0.8537 0.0761 -0.1553 0.1363 0.1364 -0.0624 161. (0.00017) RY*( 6) C 11 s( 33.39%)p 0.16( 5.43%)d 1.83( 61.18%) -0.0000 0.0124 0.4554 0.3555 0.0218 -0.1486 -0.0203 0.0174 -0.0009 0.1761 -0.1379 -0.0232 0.0636 0.7526 0.1477 162. (0.00012) RY*( 7) C 11 s( 21.16%)p 0.21( 4.45%)d 3.52( 74.39%) 0.0000 -0.0064 0.1180 0.4445 -0.0169 0.1499 0.0209 -0.1180 -0.0024 -0.0859 -0.7757 0.0640 -0.0313 -0.3696 0.0221 163. (0.00004) RY*( 8) C 11 s( 56.83%)p 0.06( 3.62%)d 0.70( 39.55%) 164. (0.00001) RY*( 9) C 11 s( 4.27%)p 0.18( 0.78%)d22.24( 94.95%) 165. (0.00001) RY*(10) C 11 s( 8.43%)p 0.03( 0.29%)d10.82( 91.27%) 166. (0.00448) RY*( 1) N 12 s( 7.81%)p11.24( 87.77%)d 0.57( 4.42%) 0.0000 0.0012 0.2794 0.0031 0.0304 0.2793 0.0213 0.8557 -0.0068 0.2569 0.1675 0.0349 -0.0080 -0.1172 0.0339 167. (0.00243) RY*( 2) N 12 s( 3.03%)p30.36( 92.12%)d 1.60( 4.85%) -0.0000 0.0051 0.1739 -0.0086 0.0010 0.7799 0.0245 -0.1726 0.0074 -0.5315 0.0284 -0.1569 0.0031 -0.1516 0.0073 168. (0.00126) RY*( 3) N 12 s( 0.31%)p99.99( 95.77%)d12.70( 3.92%) 0.0000 -0.0028 -0.0128 0.0540 0.0197 -0.4651 -0.0142 0.3920 0.0161 -0.7661 0.0249 -0.1886 0.0399 0.0296 0.0225 169. (0.00046) RY*( 4) N 12 s( 1.20%)p 4.66( 5.61%)d77.44( 93.19%) -0.0000 0.0033 0.1080 -0.0191 -0.0126 -0.0462 0.0004 -0.0766 -0.0193 0.2180 0.2616 -0.8335 0.3645 0.1214 -0.1455 170. (0.00028) RY*( 5) N 12 s( 55.73%)p 0.07( 3.73%)d 0.73( 40.55%) 0.0000 0.0045 0.7444 0.0559 0.0155 -0.1566 0.0196 -0.1029 -0.0086 0.0385 -0.5700 -0.0391 0.1414 -0.0216 0.2419 171. (0.00017) RY*( 6) N 12 s( 33.80%)p 0.14( 4.63%)d 1.82( 61.57%) -0.0000 0.0036 0.5125 -0.2745 -0.0201 -0.1009 0.0169 -0.1645 0.0067 -0.0910 0.5651 0.2501 -0.1835 0.4320 -0.1164 172. (0.00004) RY*( 7) N 12 s( 56.66%)p 0.02( 0.92%)d 0.75( 42.42%) 173. (0.00004) RY*( 8) N 12 s( 7.13%)p 1.09( 7.76%)d11.93( 85.11%) 174. (0.00002) RY*( 9) N 12 s( 20.26%)p 0.09( 1.81%)d 3.85( 77.94%) 175. (0.00002) RY*(10) N 12 s( 14.01%)p 0.02( 0.24%)d 6.12( 85.75%) 176. (0.00705) RY*( 1) C 13 s( 1.31%)p68.01( 88.83%)d 7.55( 9.86%) 0.0000 0.0194 0.1111 -0.0184 0.0080 0.8371 -0.0153 -0.4304 0.0077 0.0429 0.2629 -0.0469 -0.0477 0.1520 -0.0443 177. (0.00569) RY*( 2) C 13 s( 0.54%)p99.99( 98.04%)d 2.65( 1.42%) -0.0000 -0.0242 0.0489 0.0489 0.0132 -0.4329 0.0083 -0.8649 0.0077 -0.2113 0.0511 0.0165 0.0352 -0.0944 0.0344 178. (0.00188) RY*( 3) C 13 s( 35.90%)p 1.01( 36.17%)d 0.78( 27.93%) -0.0000 -0.0030 0.5974 -0.0453 -0.0172 -0.1667 -0.0137 0.0165 0.0084 0.5772 0.3080 -0.3427 0.0930 -0.2378 0.0426 179. (0.00134) RY*( 4) C 13 s( 28.93%)p 0.70( 20.31%)d 1.75( 50.77%) -0.0000 0.0048 0.5376 -0.0172 -0.0160 0.0087 -0.0059 0.1741 -0.0109 -0.4150 0.3028 0.6263 0.0135 -0.1407 0.0612 180. (0.00072) RY*( 5) C 13 s( 0.14%)p43.66( 5.94%)d99.99( 93.93%) -0.0000 -0.0008 0.0005 0.0369 0.0027 -0.0017 0.0024 -0.0537 -0.0098 0.2375 -0.1055 0.2398 0.5224 0.4070 0.6573 181. (0.00052) RY*( 6) C 13 s( 2.31%)p16.06( 37.07%)d26.26( 60.62%) -0.0000 -0.0017 -0.0178 0.1509 0.0037 0.0179 -0.0035 -0.1603 0.0013 0.5871 -0.3153 0.6109 -0.2556 -0.1039 -0.2396 182. (0.00025) RY*( 7) C 13 s( 31.31%)p 0.21( 6.48%)d 1.99( 62.22%) 0.0000 0.0085 0.5377 0.1546 -0.0104 0.1392 0.0118 -0.0335 0.0050 -0.2097 -0.7486 -0.2219 -0.0816 0.0426 0.0638 183. (0.00011) RY*( 8) C 13 s( 5.54%)p 1.16( 6.41%)d15.89( 88.05%) -0.0000 -0.0124 0.2010 0.1218 0.0247 -0.2481 -0.0022 0.0334 -0.0002 0.0279 0.1810 -0.0258 -0.3075 0.8316 -0.2471 184. (0.00007) RY*( 9) C 13 s( 72.49%)p 0.01( 0.51%)d 0.37( 27.00%) 185. (0.00001) RY*(10) C 13 s( 21.67%)p 0.01( 0.32%)d 3.60( 78.01%) 186. (0.00397) RY*( 1) C 14 s( 0.09%)p99.99( 92.60%)d81.23( 7.31%) -0.0000 -0.0135 0.0168 0.0209 -0.0192 -0.3099 0.0176 0.8078 0.0090 0.4203 0.2144 0.1277 -0.0585 0.0849 0.0139 187. (0.00272) RY*( 2) C 14 s( 0.07%)p99.99( 97.97%)d29.57( 1.96%) -0.0000 -0.0099 0.0227 0.0070 -0.0209 0.9305 -0.0211 0.2538 -0.0063 0.2203 0.0063 0.0176 0.0702 -0.1161 0.0293 188. (0.00066) RY*( 3) C 14 s( 11.57%)p 0.01( 0.15%)d 7.63( 88.28%) 0.0000 0.0006 0.3374 0.0435 0.0063 -0.0273 -0.0081 -0.0241 0.0079 0.0065 -0.4170 0.7094 0.2756 0.1440 0.3299 189. (0.00052) RY*( 4) C 14 s( 22.04%)p 3.13( 68.96%)d 0.41( 9.00%) 0.0000 -0.0004 0.4682 0.0345 0.0116 -0.0778 -0.0035 -0.4035 0.0002 0.7215 0.0337 -0.0515 -0.1240 -0.1752 -0.2003 190. (0.00044) RY*( 5) C 14 s( 62.35%)p 0.39( 24.06%)d 0.22( 13.59%) 0.0000 0.0029 0.7859 0.0763 0.0123 -0.0048 -0.0078 0.2410 -0.0040 -0.4269 0.1184 -0.3027 0.0883 -0.1497 0.0038 191. (0.00009) RY*( 6) C 14 s( 5.94%)p 0.25( 1.51%)d15.57( 92.54%) 192. (0.00004) RY*( 7) C 14 s( 66.55%)p 0.00( 0.23%)d 0.50( 33.22%) 193. (0.00004) RY*( 8) C 14 s( 7.17%)p 0.94( 6.75%)d12.00( 86.07%) 194. (0.00001) RY*( 9) C 14 s( 17.93%)p 0.21( 3.70%)d 4.37( 78.36%) 195. (0.00001) RY*(10) C 14 s( 6.32%)p 0.66( 4.18%)d14.16( 89.50%) 196. (0.00482) RY*( 1) C 15 s( 0.04%)p99.99( 92.58%)d99.99( 7.38%) -0.0000 -0.0128 0.0145 0.0075 0.0184 0.4670 0.0217 0.7393 0.0119 0.4001 -0.2110 -0.1082 -0.0781 0.1067 -0.0088 197. (0.00269) RY*( 2) C 15 s( 0.19%)p99.99( 97.70%)d11.37( 2.11%) 0.0000 0.0088 0.0398 -0.0141 -0.0274 0.8591 0.0153 -0.4147 0.0066 -0.2567 0.0302 0.0334 -0.0577 0.1220 -0.0299 198. (0.00066) RY*( 3) C 15 s( 1.27%)p 0.10( 0.13%)d77.81( 98.60%) 0.0000 0.0002 0.1099 0.0243 -0.0011 -0.0122 0.0028 -0.0097 -0.0091 0.0315 -0.3841 0.7570 -0.2923 -0.2479 -0.3443 199. (0.00043) RY*( 4) C 15 s( 0.09%)p99.99( 91.08%)d93.27( 8.82%) 0.0000 0.0001 -0.0212 0.0223 -0.0013 0.0233 0.0010 -0.4728 0.0033 0.8287 0.0606 -0.1677 -0.1314 -0.0931 -0.1747 200. (0.00030) RY*( 5) C 15 s( 92.97%)p 0.00( 0.13%)d 0.07( 6.90%) 0.0000 0.0024 0.9563 0.1230 -0.0165 0.0078 -0.0110 0.0072 -0.0038 0.0285 0.0608 -0.0737 0.1213 -0.1800 0.1130 201. (0.00009) RY*( 6) C 15 s( 4.77%)p 0.42( 2.00%)d19.55( 93.23%) 202. (0.00004) RY*( 7) C 15 s( 65.00%)p 0.00( 0.21%)d 0.54( 34.78%) 203. (0.00001) RY*( 8) C 15 s( 15.76%)p 0.26( 4.13%)d 5.08( 80.11%) 204. (0.00002) RY*( 9) C 15 s( 4.45%)p 1.38( 6.14%)d20.11( 89.41%) 205. (0.00001) RY*(10) C 15 s( 15.50%)p 0.39( 6.02%)d 5.06( 78.48%) 206. (0.00490) RY*( 1) C 16 s( 2.90%)p31.17( 90.42%)d 2.30( 6.68%) -0.0000 -0.0090 0.1699 0.0082 0.0202 0.9504 -0.0002 -0.0124 -0.0002 0.0186 0.0018 0.0021 0.0881 -0.2344 0.0641 207. (0.00379) RY*( 2) C 16 s( 0.03%)p99.99( 95.63%)d99.99( 4.34%) 0.0000 0.0007 0.0167 0.0030 0.0003 -0.0058 0.0157 -0.8647 0.0080 -0.4563 -0.1845 -0.0961 -0.0084 -0.0079 -0.0029 208. (0.00181) RY*( 3) C 16 s( 0.96%)p89.33( 85.54%)d14.10( 13.50%) 0.0000 0.0010 0.0969 0.0133 -0.0009 0.0078 0.0066 0.4333 -0.0132 -0.8169 0.1645 -0.3225 -0.0007 0.0282 0.0566 209. (0.00062) RY*( 4) C 16 s( 0.11%)p 4.50( 0.48%)d99.99( 99.41%) 0.0000 0.0004 0.0323 -0.0053 -0.0003 -0.0049 -0.0061 0.0453 0.0086 -0.0514 -0.0391 0.0227 -0.5805 -0.4119 -0.6967 210. (0.00027) RY*( 5) C 16 s( 59.19%)p 0.08( 4.48%)d 0.61( 36.33%) 0.0000 0.0028 0.7693 0.0058 -0.0057 -0.1231 -0.0136 0.0772 -0.0078 0.1531 -0.5125 -0.3008 -0.0562 0.0554 0.0632 211. (0.00023) RY*( 6) C 16 s( 35.43%)p 0.11( 3.82%)d 1.71( 60.76%) 0.0000 0.0015 0.5949 -0.0177 -0.0041 -0.0921 0.0175 -0.1710 0.0091 -0.0063 0.7052 0.3248 -0.0393 0.0559 -0.0116 212. (0.00017) RY*( 7) C 16 s( 0.85%)p14.60( 12.44%)d99.99( 86.71%) 0.0000 -0.0000 0.0880 -0.0277 -0.0005 -0.0076 -0.0055 0.1631 0.0110 -0.3123 -0.4199 0.8286 0.0494 0.0296 0.0301 213. (0.00007) RY*( 8) C 16 s( 34.83%)p 0.11( 3.84%)d 1.76( 61.33%) 214. (0.00005) RY*( 9) C 16 s( 39.37%)p 0.09( 3.43%)d 1.45( 57.20%) 215. (0.00001) RY*(10) C 16 s( 26.38%)p 0.00( 0.04%)d 2.79( 73.58%) 216. (0.00473) RY*( 1) C 17 s( 0.02%)p99.99( 92.47%)d99.99( 7.51%) 0.0000 0.0126 -0.0033 -0.0027 -0.0167 -0.5058 0.0233 0.7291 0.0109 0.3692 -0.2006 -0.1098 0.0764 -0.1304 -0.0002 217. (0.00262) RY*( 2) C 17 s( 0.06%)p99.99( 97.58%)d37.91( 2.35%) -0.0000 -0.0096 0.0016 0.0229 0.0266 -0.8373 0.0128 -0.4754 0.0082 -0.2187 0.0652 0.0248 0.0503 -0.1236 0.0294 218. (0.00064) RY*( 3) C 17 s( 0.24%)p13.78( 3.36%)d99.99( 96.39%) 0.0000 0.0001 0.0460 0.0181 -0.0008 -0.0025 -0.0045 -0.0796 0.0107 0.1648 -0.3936 0.7423 0.3002 0.1858 0.3651 219. (0.00036) RY*( 4) C 17 s( 0.07%)p99.99( 85.43%)d99.99( 14.50%) 0.0000 0.0004 0.0225 0.0127 -0.0018 0.0185 -0.0015 -0.4021 -0.0008 0.8320 0.1722 -0.2748 0.1156 0.0691 0.1475 220. (0.00027) RY*( 5) C 17 s( 96.17%)p 0.00( 0.25%)d 0.04( 3.57%) 0.0000 0.0026 0.9695 0.1478 -0.0149 0.0386 0.0097 0.0015 0.0054 -0.0263 -0.0115 -0.0315 0.0182 -0.1847 0.0137 221. (0.00009) RY*( 6) C 17 s( 5.22%)p 0.39( 2.06%)d17.75( 92.72%) 222. (0.00004) RY*( 7) C 17 s( 64.56%)p 0.01( 0.37%)d 0.54( 35.07%) 223. (0.00002) RY*( 8) C 17 s( 1.79%)p 4.11( 7.37%)d50.61( 90.83%) 224. (0.00001) RY*( 9) C 17 s( 19.92%)p 0.26( 5.11%)d 3.76( 74.97%) 225. (0.00001) RY*(10) C 17 s( 11.99%)p 0.51( 6.12%)d 6.83( 81.90%) 226. (0.00490) RY*( 1) C 18 s( 0.16%)p99.99( 94.36%)d34.16( 5.48%) 0.0000 -0.0107 0.0346 0.0170 -0.0093 -0.6890 -0.0247 -0.5883 -0.0131 -0.3493 -0.1838 -0.0843 -0.0698 0.0946 -0.0058 227. (0.00316) RY*( 2) C 18 s( 0.14%)p99.99( 97.95%)d13.40( 1.91%) 0.0000 0.0108 0.0361 -0.0025 0.0324 -0.7035 -0.0085 0.6381 -0.0054 0.2762 0.1016 0.0452 -0.0157 0.0777 -0.0205 228. (0.00063) RY*( 3) C 18 s( 0.03%)p99.99( 12.76%)d99.99( 87.21%) -0.0000 -0.0005 -0.0021 0.0167 0.0009 -0.0270 -0.0063 -0.1694 0.0103 0.3131 0.3290 -0.7122 0.3352 0.1763 0.3364 229. (0.00051) RY*( 4) C 18 s( 0.93%)p87.38( 81.23%)d19.19( 17.84%) -0.0000 0.0004 0.0949 0.0168 -0.0003 0.0630 0.0019 0.4074 0.0013 -0.8014 0.1826 -0.3802 -0.0090 0.0046 -0.0210 230. (0.00038) RY*( 5) C 18 s( 95.26%)p 0.01( 0.84%)d 0.04( 3.90%) -0.0000 0.0023 0.9696 0.1115 0.0153 0.0184 0.0102 -0.0431 0.0070 0.0765 -0.0213 0.0286 0.0837 -0.1751 -0.0014 231. (0.00010) RY*( 6) C 18 s( 1.86%)p 1.25( 2.33%)d51.46( 95.81%) 232. (0.00004) RY*( 7) C 18 s( 70.57%)p 0.01( 0.48%)d 0.41( 28.95%) 233. (0.00002) RY*( 8) C 18 s( 16.63%)p 0.21( 3.47%)d 4.80( 79.90%) 234. (0.00002) RY*( 9) C 18 s( 1.30%)p 2.94( 3.83%)d72.91( 94.87%) 235. (0.00002) RY*(10) C 18 s( 13.15%)p 0.22( 2.89%)d 6.39( 83.96%) 236. (0.00135) RY*( 1) H 19 s(100.00%) -0.0021 1.0000 237. (0.00100) RY*( 1) H 20 s(100.00%) -0.0017 1.0000 238. (0.00266) RY*( 1) C 21 s( 0.00%)p 1.00( 92.18%)d 0.08( 7.81%) 0.0000 -0.0014 0.0038 0.0011 0.0005 0.0183 0.0164 0.8531 0.0085 0.4398 -0.2479 -0.1283 -0.0141 -0.0061 -0.0025 239. (0.00061) RY*( 2) C 21 s( 0.16%)p99.99( 36.87%)d99.99( 62.97%) 0.0000 -0.0027 0.0393 0.0066 -0.0012 0.1024 -0.0080 -0.2760 0.0159 0.5308 0.3572 -0.6887 -0.0679 0.0797 0.1298 240. (0.00039) RY*( 3) C 21 s( 16.47%)p 4.98( 82.01%)d 0.09( 1.52%) -0.0000 -0.0132 0.4050 0.0223 -0.0184 0.9041 0.0010 0.0048 -0.0004 -0.0477 -0.0465 0.1028 -0.0405 0.0288 0.0020 241. (0.00003) RY*( 4) C 21 s( 3.52%)p14.52( 51.18%)d12.86( 45.30%) 242. (0.00001) RY*( 5) C 21 s( 82.67%)p 0.20( 16.69%)d 0.01( 0.64%) 243. (0.00002) RY*( 6) C 21 s( 0.45%)p 8.11( 3.62%)d99.99( 95.94%) 244. (0.00001) RY*( 7) C 21 s( 96.69%)p 0.02( 1.95%)d 0.01( 1.36%) 245. (0.00001) RY*( 8) C 21 s( 0.03%)p99.99( 6.74%)d99.99( 93.23%) 246. (0.00000) RY*( 9) C 21 s( 0.00%)p 1.00( 8.42%)d10.88( 91.58%) 247. (0.00001) RY*(10) C 21 s( 0.01%)p45.94( 0.57%)d99.99( 99.41%) 248. (0.00091) RY*( 1) H 22 s(100.00%) -0.0008 1.0000 249. (0.00098) RY*( 1) H 23 s(100.00%) -0.0014 1.0000 250. (0.00084) RY*( 1) H 24 s(100.00%) -0.0004 1.0000 251. (0.00106) RY*( 1) H 25 s(100.00%) -0.0019 1.0000 252. (0.00110) RY*( 1) H 26 s(100.00%) -0.0018 1.0000 253. (0.00282) RY*( 1) H 27 s(100.00%) -0.0079 1.0000 254. (0.00107) RY*( 1) H 28 s(100.00%) -0.0019 1.0000 255. (0.00079) RY*( 1) H 29 s(100.00%) -0.0012 1.0000 256. (0.00086) RY*( 1) H 30 s(100.00%) -0.0012 1.0000 257. (0.00053) RY*( 1) H 31 s(100.00%) -0.0009 1.0000 258. (0.00193) RY*( 1) H 32 s(100.00%) -0.0049 1.0000 259. (0.00194) RY*( 1) H 33 s(100.00%) -0.0049 1.0000 260. (0.00760) BD*( 1) C 1 - O 2 ( 67.98%) 0.8245* C 1 s( 21.07%)p 3.73( 78.66%)d 0.01( 0.27%) 0.0002 0.4579 -0.0330 -0.0018 0.8824 0.0459 0.0691 -0.0274 -0.0166 0.0034 0.0056 -0.0015 -0.0004 0.0439 -0.0267 ( 32.02%) -0.5659* O 2 s( 28.27%)p 2.54( 71.67%)d 0.00( 0.07%) -0.0001 0.5317 -0.0051 0.0002 -0.8461 -0.0036 -0.0134 -0.0209 0.0086 0.0029 -0.0128 0.0014 -0.0014 0.0160 -0.0153 261. (0.00805) BD*( 1) C 1 - H 31 ( 38.40%) 0.6196* C 1 s( 26.17%)p 2.82( 73.76%)d 0.00( 0.07%) -0.0001 0.5115 -0.0060 -0.0003 -0.1980 0.0072 -0.8278 0.0138 0.1136 -0.0020 0.0096 -0.0013 -0.0057 -0.0218 -0.0108 ( 61.60%) -0.7849* H 31 s(100.00%) 1.0000 0.0009 262. (0.02075) BD*( 1) C 1 - H 32 ( 39.34%) 0.6272* C 1 s( 26.41%)p 2.78( 73.52%)d 0.00( 0.07%) -0.0001 -0.5138 -0.0111 -0.0005 0.2904 0.0117 -0.4757 0.0155 -0.6513 -0.0025 0.0094 0.0126 -0.0187 0.0064 -0.0099 ( 60.66%) -0.7788* H 32 s(100.00%) -1.0000 -0.0049 263. (0.02072) BD*( 1) C 1 - H 33 ( 39.34%) 0.6272* C 1 s( 26.41%)p 2.78( 73.51%)d 0.00( 0.07%) -0.0001 -0.5138 -0.0112 -0.0005 0.3019 0.0118 -0.2862 0.0156 0.7495 -0.0020 0.0060 -0.0151 0.0132 0.0018 -0.0172 ( 60.66%) -0.7788* H 33 s(100.00%) -1.0000 -0.0049 264. (0.02559) BD*( 1) O 2 - C 3 ( 33.00%) 0.5744* O 2 s( 32.77%)p 2.05( 67.16%)d 0.00( 0.07%) 0.0000 -0.5724 0.0016 0.0003 -0.3467 -0.0058 -0.7350 -0.0019 0.1057 0.0003 -0.0065 0.0009 0.0065 0.0202 0.0143 ( 67.00%) -0.8185* C 3 s( 25.27%)p 2.95( 74.52%)d 0.01( 0.21%) 0.0002 -0.5022 0.0230 0.0044 0.4215 -0.0017 0.7443 0.0431 -0.1077 -0.0060 -0.0316 0.0045 0.0087 0.0229 0.0209 265. (0.02482) BD*( 1) C 3 - C 4 ( 49.79%) 0.7056* C 3 s( 39.41%)p 1.54( 60.56%)d 0.00( 0.03%) -0.0001 0.6277 0.0072 -0.0001 -0.4205 -0.0082 0.6494 -0.0041 -0.0838 0.0007 -0.0138 0.0018 -0.0027 -0.0074 -0.0078 ( 50.21%) -0.7086* C 4 s( 34.37%)p 1.91( 65.58%)d 0.00( 0.05%) -0.0001 0.5862 -0.0043 0.0032 0.3681 -0.0150 -0.7147 -0.0198 0.0941 0.0029 -0.0144 0.0018 -0.0040 -0.0091 -0.0121 266. (0.37038) BD*( 2) C 3 - C 4 ( 50.87%) 0.7132* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0003 -0.0000 0.0001 0.0124 -0.0002 0.1360 -0.0013 0.9903 -0.0092 0.0003 0.0000 0.0210 -0.0029 -0.0051 ( 49.13%) -0.7009* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 -0.0000 -0.0000 0.0123 -0.0001 0.1367 -0.0013 0.9903 -0.0097 0.0021 0.0164 -0.0132 0.0021 0.0029 267. (0.03447) BD*( 1) C 3 - C 8 ( 49.93%) 0.7066* C 3 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) 0.0002 -0.5928 -0.0037 -0.0019 -0.8026 0.0164 0.0540 0.0272 0.0025 -0.0039 0.0042 -0.0002 -0.0004 -0.0180 0.0090 ( 50.07%) -0.7076* C 8 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) 0.0001 -0.5958 -0.0029 -0.0013 0.8019 -0.0171 0.0187 0.0266 -0.0124 -0.0034 -0.0016 0.0006 -0.0005 -0.0187 0.0083 268. (0.01473) BD*( 1) C 4 - C 5 ( 49.35%) 0.7025* C 4 s( 35.99%)p 1.78( 63.98%)d 0.00( 0.03%) 0.0002 -0.5998 0.0100 0.0001 -0.4002 0.0169 -0.6846 -0.0271 0.0995 0.0036 -0.0141 0.0021 0.0034 0.0040 0.0108 ( 50.65%) -0.7117* C 5 s( 34.28%)p 1.92( 65.68%)d 0.00( 0.04%) -0.0000 -0.5854 0.0082 -0.0000 0.4276 0.0373 0.6802 -0.0017 -0.0995 -0.0002 -0.0129 0.0019 0.0044 0.0101 0.0114 269. (0.01232) BD*( 1) C 4 - H 30 ( 38.02%) 0.6166* C 4 s( 29.59%)p 2.38( 70.36%)d 0.00( 0.05%) -0.0003 0.5439 0.0110 -0.0027 -0.8385 0.0104 0.0147 0.0119 0.0084 -0.0017 0.0004 -0.0005 -0.0004 0.0187 -0.0124 ( 61.98%) -0.7873* H 30 s(100.00%) 1.0000 0.0012 270. (0.01352) BD*( 1) C 5 - C 6 ( 50.27%) 0.7090* C 5 s( 35.77%)p 1.79( 64.19%)d 0.00( 0.04%) -0.0000 0.5980 -0.0091 0.0005 0.8002 0.0185 0.0092 0.0321 -0.0111 -0.0047 -0.0032 0.0000 -0.0005 0.0161 -0.0115 ( 49.73%) -0.7052* C 6 s( 36.38%)p 1.75( 63.59%)d 0.00( 0.04%) 0.0000 0.6030 -0.0111 -0.0008 -0.7960 -0.0157 0.0311 0.0318 0.0057 -0.0042 0.0024 -0.0008 -0.0004 0.0157 -0.0106 271. (0.31158) BD*( 2) C 5 - C 6 ( 49.03%) 0.7002* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 -0.0000 0.0000 -0.0122 0.0002 -0.1372 0.0019 -0.9902 0.0140 -0.0024 -0.0181 0.0086 -0.0014 -0.0017 ( 50.97%) -0.7139* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0003 -0.0001 -0.0001 -0.0123 0.0001 -0.1373 0.0012 -0.9902 0.0087 0.0027 0.0192 0.0070 -0.0007 -0.0022 272. (0.01203) BD*( 1) C 5 - H 29 ( 38.02%) 0.6166* C 5 s( 29.92%)p 2.34( 70.03%)d 0.00( 0.05%) 0.0003 -0.5468 -0.0138 0.0003 0.4178 -0.0082 -0.7188 0.0122 0.0944 -0.0016 0.0164 -0.0021 0.0039 0.0091 0.0117 ( 61.98%) -0.7873* H 29 s(100.00%) -1.0000 -0.0012 273. (0.01956) BD*( 1) C 6 - C 7 ( 51.61%) 0.7184* C 6 s( 34.08%)p 1.93( 65.87%)d 0.00( 0.04%) 0.0000 0.5838 -0.0045 0.0023 0.4155 0.0209 -0.6909 0.0016 0.0908 -0.0005 -0.0134 0.0017 -0.0041 -0.0098 -0.0119 ( 48.39%) -0.6956* C 7 s( 34.82%)p 1.87( 65.15%)d 0.00( 0.03%) -0.0002 0.5901 -0.0032 -0.0002 -0.3984 0.0095 0.6958 0.0084 -0.0925 -0.0012 -0.0116 0.0015 -0.0033 -0.0067 -0.0102 274. (0.01332) BD*( 1) C 6 - H 28 ( 38.25%) 0.6184* C 6 s( 29.49%)p 2.39( 70.45%)d 0.00( 0.05%) 0.0004 -0.5429 -0.0125 0.0011 -0.4382 0.0147 -0.7082 0.0053 0.1035 -0.0008 -0.0172 0.0025 0.0041 0.0077 0.0119 ( 61.75%) -0.7858* H 28 s(100.00%) -1.0000 -0.0019 275. (0.03336) BD*( 1) C 7 - C 8 ( 48.96%) 0.6997* C 7 s( 33.14%)p 2.02( 66.82%)d 0.00( 0.04%) 0.0002 -0.5757 -0.0042 -0.0016 0.4015 -0.0113 0.7045 0.0025 -0.1031 -0.0002 -0.0136 0.0020 0.0041 0.0089 0.0112 ( 51.04%) -0.7144* C 8 s( 38.08%)p 1.63( 61.88%)d 0.00( 0.04%) 0.0001 -0.6170 -0.0110 -0.0004 -0.4422 0.0033 -0.6440 0.0114 0.0918 -0.0016 -0.0151 0.0022 0.0031 0.0070 0.0080 276. (0.44071) BD*( 2) C 7 - C 8 ( 43.39%) 0.6587* C 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0003 -0.0005 -0.0001 -0.0120 0.0006 -0.1383 0.0004 -0.9902 0.0026 0.0009 0.0060 0.0094 -0.0014 -0.0023 ( 56.61%) -0.7524* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0006 -0.0000 -0.0001 -0.0117 -0.0004 -0.1337 0.0002 -0.9907 -0.0022 -0.0005 -0.0024 -0.0201 0.0028 0.0049 277. (0.02578) BD*( 1) C 7 - C 11 ( 48.73%) 0.6981* C 7 s( 31.98%)p 2.13( 67.98%)d 0.00( 0.04%) 0.0000 -0.5655 0.0031 0.0016 -0.8243 -0.0007 0.0090 -0.0117 0.0089 0.0023 0.0014 0.0002 0.0003 -0.0162 0.0108 ( 51.27%) -0.7160* C 11 s( 35.84%)p 1.79( 64.11%)d 0.00( 0.04%) 0.0001 -0.5987 0.0033 -0.0022 0.8002 -0.0087 0.0252 -0.0081 -0.0085 -0.0008 -0.0040 0.0012 -0.0002 -0.0177 0.0104 278. (0.01510) BD*( 1) C 8 - O 9 ( 65.93%) 0.8120* C 8 s( 26.20%)p 2.81( 73.60%)d 0.01( 0.20%) -0.0002 0.5112 -0.0251 -0.0039 0.4001 0.0073 -0.7510 -0.0490 0.0969 0.0066 -0.0310 0.0040 -0.0078 -0.0232 -0.0211 ( 34.07%) -0.5837* O 9 s( 33.42%)p 1.99( 66.50%)d 0.00( 0.07%) 0.0000 0.5781 -0.0018 -0.0009 -0.3899 -0.0081 0.7105 0.0057 -0.0902 -0.0006 -0.0089 0.0011 -0.0061 -0.0200 -0.0144 279. (0.07345) BD*( 1) O 9 - H 10 ( 21.24%) 0.4609* O 9 s( 25.98%)p 2.85( 73.93%)d 0.00( 0.09%) 0.0002 -0.5097 0.0008 -0.0037 -0.8573 -0.0119 -0.0532 0.0277 0.0255 -0.0036 -0.0200 0.0036 0.0024 -0.0157 0.0168 ( 78.76%) -0.8874* H 10 s(100.00%) -0.9995 -0.0302 280. (0.01109) BD*( 1) C 11 - N 12 ( 60.06%) 0.7750* C 11 s( 32.52%)p 2.07( 67.38%)d 0.00( 0.10%) 0.0000 0.5690 -0.0388 -0.0013 0.4481 0.0184 -0.6638 -0.0412 0.1738 0.0026 -0.0235 0.0051 -0.0082 -0.0127 -0.0135 ( 39.94%) -0.6320* N 12 s( 39.16%)p 1.55( 60.78%)d 0.00( 0.05%) 0.0000 0.6255 -0.0195 0.0015 -0.4574 -0.0209 0.6307 0.0162 0.0137 -0.0056 -0.0142 0.0007 -0.0005 -0.0128 -0.0132 281. (0.20861) BD*( 2) C 11 - N 12 ( 61.74%) 0.7858* C 11 s( 0.27%)p99.99( 99.56%)d 0.62( 0.17%) -0.0003 -0.0515 0.0079 0.0014 -0.0341 -0.0044 0.1885 0.0035 0.9792 -0.0041 0.0049 0.0197 -0.0343 0.0054 0.0087 ( 38.26%) -0.6185* N 12 s( 0.27%)p99.99( 99.59%)d 0.49( 0.13%) 0.0002 -0.0520 0.0042 -0.0009 0.0162 0.0016 0.0419 -0.0015 0.9967 0.0208 -0.0002 -0.0012 0.0359 -0.0025 -0.0055 282. (0.03490) BD*( 1) C 11 - H 27 ( 39.21%) 0.6262* C 11 s( 31.45%)p 2.18( 68.49%)d 0.00( 0.06%) 0.0003 -0.5601 -0.0274 0.0012 -0.3949 0.0115 -0.7207 0.0174 0.0958 0.0012 -0.0166 0.0020 0.0050 0.0134 0.0110 ( 60.79%) -0.7797* H 27 s(100.00%) -1.0000 -0.0079 283. (0.02811) BD*( 1) N 12 - C 13 ( 40.04%) 0.6328* N 12 s( 34.25%)p 1.92( 65.70%)d 0.00( 0.06%) 0.0001 -0.5851 0.0110 0.0020 -0.8099 0.0014 -0.0073 0.0269 -0.0170 -0.0065 -0.0109 -0.0002 0.0013 -0.0162 0.0138 ( 59.96%) -0.7743* C 13 s( 28.26%)p 2.54( 71.64%)d 0.00( 0.10%) 0.0000 -0.5313 0.0160 0.0030 0.8457 0.0202 0.0051 0.0225 0.0150 -0.0005 -0.0023 -0.0011 -0.0010 -0.0274 0.0158 284. (0.02964) BD*( 1) C 13 - C 14 ( 49.46%) 0.7033* C 13 s( 36.35%)p 1.75( 63.61%)d 0.00( 0.03%) 0.0002 -0.6029 -0.0080 -0.0011 -0.3695 0.0104 -0.6380 -0.0035 -0.3040 -0.0063 -0.0125 -0.0053 -0.0101 0.0060 0.0048 ( 50.54%) -0.7109* C 14 s( 34.51%)p 1.90( 65.44%)d 0.00( 0.04%) 0.0000 -0.5875 0.0028 -0.0031 0.4387 0.0222 0.5802 -0.0021 0.3533 -0.0045 -0.0127 -0.0073 -0.0124 0.0044 0.0058 285. (0.38973) BD*( 2) C 13 - C 14 ( 50.29%) 0.7091* C 13 s( 0.01%)p99.99( 99.96%)d 2.41( 0.03%) -0.0000 0.0087 -0.0057 -0.0005 -0.0078 -0.0077 -0.4329 0.0093 0.9011 -0.0100 -0.0066 0.0105 0.0050 0.0045 0.0079 ( 49.71%) -0.7051* C 14 s( 0.02%)p99.99( 99.94%)d 1.70( 0.04%) 0.0002 0.0141 -0.0048 -0.0005 -0.0238 -0.0048 -0.4959 0.0025 0.8677 -0.0060 0.0006 -0.0002 -0.0102 -0.0088 -0.0141 286. (0.02345) BD*( 1) C 13 - C 18 ( 49.11%) 0.7008* C 13 s( 35.26%)p 1.84( 64.71%)d 0.00( 0.03%) 0.0002 -0.5938 -0.0020 -0.0009 -0.3829 0.0241 0.6362 0.0059 0.3083 0.0055 0.0122 0.0049 -0.0098 0.0071 0.0052 ( 50.89%) -0.7134* C 18 s( 34.50%)p 1.90( 65.46%)d 0.00( 0.04%) -0.0001 -0.5873 0.0055 -0.0025 0.4219 0.0265 -0.6188 0.0025 -0.3047 0.0014 0.0129 0.0063 -0.0118 0.0064 0.0070 287. (0.01360) BD*( 1) C 14 - C 15 ( 49.80%) 0.7057* C 14 s( 35.95%)p 1.78( 64.02%)d 0.00( 0.04%) 0.0001 -0.5994 0.0125 -0.0003 -0.7993 -0.0160 0.0040 -0.0277 -0.0100 -0.0140 0.0030 0.0011 -0.0014 -0.0159 0.0104 ( 50.20%) -0.7085* C 15 s( 35.37%)p 1.83( 64.59%)d 0.00( 0.04%) 0.0000 -0.5946 0.0113 0.0001 0.8024 0.0156 -0.0259 -0.0294 -0.0003 -0.0156 -0.0013 -0.0015 -0.0012 -0.0169 0.0108 288. (0.01273) BD*( 1) C 14 - H 26 ( 38.12%) 0.6174* C 14 s( 29.48%)p 2.39( 70.47%)d 0.00( 0.05%) 0.0003 -0.5428 -0.0114 0.0029 0.4081 -0.0138 -0.6451 0.0066 -0.3489 0.0001 0.0144 0.0081 -0.0134 0.0058 0.0056 ( 61.88%) -0.7866* H 26 s(100.00%) -1.0000 -0.0018 289. (0.02231) BD*( 1) C 15 - C 16 ( 50.55%) 0.7110* C 15 s( 35.52%)p 1.81( 64.44%)d 0.00( 0.04%) 0.0000 0.5960 -0.0047 0.0022 0.4217 0.0252 -0.6007 0.0029 -0.3242 0.0030 -0.0118 -0.0062 0.0120 -0.0059 -0.0058 ( 49.45%) -0.7032* C 16 s( 34.27%)p 1.92( 65.69%)d 0.00( 0.04%) -0.0001 0.5854 -0.0014 0.0009 -0.3914 0.0128 0.6355 0.0141 0.3153 0.0079 -0.0132 -0.0066 0.0100 -0.0044 -0.0063 290. (0.34680) BD*( 2) C 15 - C 16 ( 49.36%) 0.7026* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0054 0.0006 0.0003 0.0111 -0.0009 0.4767 -0.0033 -0.8788 0.0067 -0.0007 0.0000 0.0109 0.0082 0.0138 ( 50.64%) -0.7116* C 16 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 -0.0091 -0.0005 -0.0002 0.0112 -0.0007 0.4565 -0.0039 -0.8893 0.0076 -0.0076 0.0155 -0.0059 -0.0047 -0.0072 291. (0.01306) BD*( 1) C 15 - H 25 ( 38.19%) 0.6180* C 15 s( 29.07%)p 2.44( 70.87%)d 0.00( 0.05%) 0.0004 -0.5390 -0.0127 0.0017 -0.4199 0.0115 -0.6404 0.0082 -0.3494 0.0048 -0.0147 -0.0084 -0.0134 0.0063 0.0058 ( 61.81%) -0.7862* H 25 s(100.00%) -1.0000 -0.0019 292. (0.02281) BD*( 1) C 16 - C 17 ( 49.41%) 0.7029* C 16 s( 34.04%)p 1.94( 65.92%)d 0.00( 0.04%) 0.0001 -0.5834 0.0016 -0.0009 0.4037 -0.0125 0.6219 0.0142 0.3303 0.0068 -0.0132 -0.0070 -0.0106 0.0037 0.0059 ( 50.59%) -0.7113* C 17 s( 35.32%)p 1.83( 64.64%)d 0.00( 0.04%) -0.0000 -0.5943 0.0048 -0.0020 -0.4344 -0.0245 -0.6032 0.0045 -0.3053 0.0011 -0.0123 -0.0062 -0.0114 0.0057 0.0064 293. (0.01520) BD*( 1) C 16 - C 21 ( 49.20%) 0.7014* C 16 s( 31.64%)p 2.16( 68.33%)d 0.00( 0.03%) 0.0001 -0.5625 -0.0021 0.0016 -0.8265 0.0085 0.0090 -0.0005 -0.0000 -0.0001 0.0001 0.0003 -0.0014 -0.0148 0.0096 ( 50.80%) -0.7127* C 21 s( 28.62%)p 2.49( 71.34%)d 0.00( 0.05%) -0.0003 -0.5349 0.0104 -0.0004 0.8445 0.0052 -0.0070 -0.0001 -0.0078 -0.0023 0.0005 0.0002 0.0005 -0.0188 0.0104 294. (0.01276) BD*( 1) C 17 - C 18 ( 50.01%) 0.7072* C 17 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0103 0.0002 -0.8018 -0.0150 -0.0036 -0.0292 -0.0115 -0.0150 -0.0024 -0.0008 0.0012 0.0168 -0.0107 ( 49.99%) -0.7070* C 18 s( 35.80%)p 1.79( 64.16%)d 0.00( 0.04%) -0.0001 0.5982 -0.0114 -0.0001 0.7999 0.0150 -0.0195 -0.0301 -0.0049 -0.0152 0.0024 0.0013 0.0009 0.0163 -0.0105 295. (0.31262) BD*( 2) C 17 - C 18 ( 49.76%) 0.7054* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 -0.0019 0.0007 0.0003 0.0094 -0.0008 0.4476 -0.0046 -0.8939 0.0069 -0.0077 0.0160 -0.0058 -0.0041 -0.0065 ( 50.24%) -0.7088* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 -0.0028 0.0012 0.0003 0.0076 0.0008 0.4480 -0.0044 -0.8937 0.0074 0.0083 -0.0160 -0.0061 -0.0044 -0.0070 296. (0.01268) BD*( 1) C 17 - H 20 ( 38.15%) 0.6176* C 17 s( 29.10%)p 2.43( 70.85%)d 0.00( 0.05%) -0.0004 0.5393 0.0121 -0.0018 0.4083 -0.0119 -0.6593 0.0081 -0.3270 0.0038 -0.0148 -0.0073 0.0126 -0.0074 -0.0070 ( 61.85%) -0.7865* H 20 s(100.00%) 1.0000 0.0017 297. (0.01214) BD*( 1) C 18 - H 19 ( 37.71%) 0.6141* C 18 s( 29.66%)p 2.37( 70.29%)d 0.00( 0.05%) -0.0003 0.5445 0.0127 -0.0021 -0.4246 0.0110 -0.6440 0.0082 -0.3282 0.0046 0.0150 0.0078 0.0121 -0.0054 -0.0066 ( 62.29%) -0.7892* H 19 s(100.00%) 1.0000 0.0021 298. (0.00640) BD*( 1) C 21 - H 22 ( 37.98%) 0.6162* C 21 s( 23.87%)p 3.19( 76.07%)d 0.00( 0.06%) 0.0000 -0.4886 -0.0028 0.0001 -0.3042 -0.0125 0.7963 -0.0084 -0.1838 -0.0034 0.0130 -0.0025 0.0076 0.0158 0.0106 ( 62.02%) -0.7876* H 22 s(100.00%) -1.0000 -0.0008 299. (0.00971) BD*( 1) C 21 - H 23 ( 37.84%) 0.6152* C 21 s( 23.48%)p 3.26( 76.46%)d 0.00( 0.06%) 0.0000 -0.4845 -0.0033 -0.0000 -0.3012 -0.0124 -0.2304 -0.0009 0.7878 -0.0038 -0.0035 0.0125 0.0100 -0.0006 -0.0182 ( 62.16%) -0.7884* H 23 s(100.00%) -1.0000 -0.0014 300. (0.00466) BD*( 1) C 21 - H 24 ( 38.12%) 0.6174* C 21 s( 24.02%)p 3.16( 75.92%)d 0.00( 0.06%) 0.0000 -0.4901 -0.0022 0.0002 -0.3201 -0.0126 -0.5584 0.0092 -0.5871 0.0049 -0.0098 -0.0099 -0.0184 0.0065 -0.0044 ( 61.88%) -0.7866* H 24 s(100.00%) -1.0000 -0.0004 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 ======================================================================================== 2. BD ( 1) C 1 - H 31 82.4 255.8 82.4 256.8 1.0 -- -- -- 3. BD ( 1) C 1 - H 32 41.3 124.7 40.1 123.3 1.5 -- -- -- 4. BD ( 1) C 1 - H 33 149.6 140.2 151.0 139.2 1.5 -- -- -- 5. BD ( 1) O 2 - C 3 97.4 63.6 -- -- -- 82.7 241.9 1.7 6. BD ( 1) C 3 - C 4 96.5 118.7 96.1 123.6 4.9 83.2 295.7 3.0 7. BD ( 2) C 3 - C 4 96.5 118.7 172.1 264.8 90.0 7.9 84.9 90.0 8. BD ( 1) C 3 - C 8 90.5 358.7 89.9 354.1 4.6 88.9 183.3 4.7 9. BD ( 1) C 4 - C 5 97.1 59.1 97.3 61.7 2.6 83.1 235.6 3.4 11. BD ( 1) C 5 - C 6 90.6 359.2 91.1 2.9 3.7 89.9 175.6 3.6 12. BD ( 2) C 5 - C 6 90.6 359.2 7.9 84.9 90.0 172.1 264.9 90.0 14. BD ( 1) C 6 - C 7 83.5 300.0 83.7 302.3 2.3 96.6 118.9 1.1 16. BD ( 1) C 7 - C 8 83.0 239.3 82.7 241.1 1.9 96.7 55.2 4.0 17. BD ( 2) C 7 - C 8 83.0 239.3 8.0 85.3 90.1 172.3 264.8 89.9 19. BD ( 1) C 8 - O 9 83.5 296.9 -- -- -- 96.3 119.1 2.2 20. BD ( 1) O 9 - H 10 92.4 9.7 91.4 1.7 8.1 -- -- -- 21. BD ( 1) C 11 - N 12 84.1 303.3 78.2 303.5 5.9 89.4 126.5 7.2 22. BD ( 2) C 11 - N 12 84.1 303.3 168.6 281.3 85.3 177.5 246.3 85.5 23. BD ( 1) C 11 - H 27 97.7 63.9 96.9 61.4 2.5 -- -- -- 24. BD ( 1) N 12 - C 13 88.6 2.0 88.3 358.6 3.4 -- -- -- 25. BD ( 1) C 13 - C 14 65.9 55.5 67.1 60.8 5.0 115.3 231.4 3.9 26. BD ( 2) C 13 - C 14 65.9 55.5 25.4 267.9 87.9 29.8 266.7 88.0 27. BD ( 1) C 13 - C 18 112.0 302.9 113.1 299.2 3.6 68.3 126.0 2.9 28. BD ( 1) C 14 - C 15 89.6 358.8 88.3 1.7 3.1 88.9 176.1 3.1 29. BD ( 1) C 14 - H 26 64.2 122.5 65.1 121.7 1.1 -- -- -- 30. BD ( 1) C 15 - C 16 113.2 303.7 113.3 306.8 2.8 66.7 120.2 3.2 31. BD ( 2) C 15 - C 16 113.2 303.7 28.5 268.8 89.3 27.2 268.7 89.6 33. BD ( 1) C 16 - C 17 113.1 235.3 114.3 238.4 3.1 68.0 52.5 2.8 35. BD ( 1) C 17 - C 18 90.3 179.5 91.9 182.3 3.2 91.4 356.5 3.5 36. BD ( 2) C 17 - C 18 90.3 179.5 26.5 268.9 90.0 26.6 268.9 90.0 60. LP ( 1) O 2 -- -- 83.6 301.5 -- -- -- -- 61. LP ( 2) O 2 -- -- 7.9 86.4 -- -- -- -- 62. LP ( 1) O 9 -- -- 82.6 244.3 -- -- -- -- 63. LP ( 2) O 9 -- -- 7.8 81.7 -- -- -- -- 64. LP ( 1) N 12 -- -- 85.5 245.7 -- -- -- -- 266. BD*( 2) C 3 - C 4 96.5 118.7 172.1 264.8 90.0 7.9 84.9 90.0 271. BD*( 2) C 5 - C 6 90.6 359.2 7.9 84.9 90.0 172.1 264.9 90.0 276. BD*( 2) C 7 - C 8 83.0 239.3 8.0 85.3 90.1 172.3 264.8 89.9 281. BD*( 2) C 11 - N 12 84.1 303.3 168.6 281.3 85.3 177.5 246.3 85.5 285. BD*( 2) C 13 - C 14 65.9 55.5 25.4 267.9 87.9 29.8 266.7 88.0 290. BD*( 2) C 15 - C 16 113.2 303.7 28.5 268.8 89.3 27.2 268.7 89.6 295. BD*( 2) C 17 - C 18 90.3 179.5 26.5 268.9 90.0 26.6 268.9 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 1.51 1.80 0.047 1. BD ( 1) C 1 - O 2 / 86. RY*( 2) C 3 0.85 2.13 0.038 1. BD ( 1) C 1 - O 2 /267. BD*( 1) C 3 - C 8 2.84 1.35 0.056 2. BD ( 1) C 1 - H 31 / 75. RY*( 1) O 2 0.73 1.69 0.031 2. BD ( 1) C 1 - H 31 /264. BD*( 1) O 2 - C 3 3.48 0.91 0.050 3. BD ( 1) C 1 - H 32 / 76. RY*( 2) O 2 0.69 1.59 0.030 4. BD ( 1) C 1 - H 33 / 76. RY*( 2) O 2 0.70 1.59 0.030 5. BD ( 1) O 2 - C 3 / 66. RY*( 2) C 1 1.48 1.64 0.044 5. BD ( 1) O 2 - C 3 /135. RY*( 1) C 8 0.61 1.84 0.030 5. BD ( 1) O 2 - C 3 /261. BD*( 1) C 1 - H 31 0.69 1.35 0.027 5. BD ( 1) O 2 - C 3 /265. BD*( 1) C 3 - C 4 1.01 1.46 0.034 5. BD ( 1) O 2 - C 3 /268. BD*( 1) C 4 - C 5 1.12 1.46 0.036 5. BD ( 1) O 2 - C 3 /275. BD*( 1) C 7 - C 8 1.74 1.44 0.045 6. BD ( 1) C 3 - C 4 /105. RY*( 1) C 5 0.80 1.99 0.036 6. BD ( 1) C 3 - C 4 /106. RY*( 2) C 5 1.41 1.42 0.040 6. BD ( 1) C 3 - C 4 /135. RY*( 1) C 8 1.54 1.66 0.045 6. BD ( 1) C 3 - C 4 /267. BD*( 1) C 3 - C 8 3.41 1.24 0.058 6. BD ( 1) C 3 - C 4 /268. BD*( 1) C 4 - C 5 2.68 1.28 0.052 6. BD ( 1) C 3 - C 4 /269. BD*( 1) C 4 - H 30 1.20 1.18 0.034 6. BD ( 1) C 3 - C 4 /272. BD*( 1) C 5 - H 29 1.91 1.19 0.043 6. BD ( 1) C 3 - C 4 /278. BD*( 1) C 8 - O 9 2.63 1.12 0.048 7. BD ( 2) C 3 - C 4 / 76. RY*( 2) O 2 0.85 1.32 0.032 7. BD ( 2) C 3 - C 4 /107. RY*( 3) C 5 1.47 1.35 0.043 7. BD ( 2) C 3 - C 4 /141. RY*( 7) C 8 0.60 1.03 0.024 7. BD ( 2) C 3 - C 4 /271. BD*( 2) C 5 - C 6 17.46 0.30 0.065 7. BD ( 2) C 3 - C 4 /276. BD*( 2) C 7 - C 8 18.81 0.29 0.068 8. BD ( 1) C 3 - C 8 / 75. RY*( 1) O 2 0.83 1.86 0.035 8. BD ( 1) C 3 - C 8 / 96. RY*( 2) C 4 1.06 1.53 0.036 8. BD ( 1) C 3 - C 8 /125. RY*( 1) C 7 2.18 1.94 0.058 8. BD ( 1) C 3 - C 8 /145. RY*( 1) O 9 0.64 1.93 0.031 8. BD ( 1) C 3 - C 8 /260. BD*( 1) C 1 - O 2 2.89 0.99 0.048 8. BD ( 1) C 3 - C 8 /265. BD*( 1) C 3 - C 4 3.17 1.27 0.057 8. BD ( 1) C 3 - C 8 /269. BD*( 1) C 4 - H 30 2.21 1.16 0.045 8. BD ( 1) C 3 - C 8 /275. BD*( 1) C 7 - C 8 2.63 1.24 0.051 8. BD ( 1) C 3 - C 8 /277. BD*( 1) C 7 - C 11 2.95 1.19 0.053 8. BD ( 1) C 3 - C 8 /279. BD*( 1) O 9 - H 10 1.88 1.11 0.041 9. BD ( 1) C 4 - C 5 / 86. RY*( 2) C 3 1.85 2.00 0.055 9. BD ( 1) C 4 - C 5 /116. RY*( 2) C 6 1.74 1.46 0.045 9. BD ( 1) C 4 - C 5 /264. BD*( 1) O 2 - C 3 4.85 1.06 0.064 9. BD ( 1) C 4 - C 5 /265. BD*( 1) C 3 - C 4 2.88 1.26 0.054 9. BD ( 1) C 4 - C 5 /269. BD*( 1) C 4 - H 30 1.33 1.15 0.035 9. BD ( 1) C 4 - C 5 /270. BD*( 1) C 5 - C 6 2.69 1.29 0.053 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 2.66 1.15 0.049 10. BD ( 1) C 4 - H 30 / 85. RY*( 1) C 3 0.53 1.52 0.025 10. BD ( 1) C 4 - H 30 / 86. RY*( 2) C 3 0.54 1.84 0.028 10. BD ( 1) C 4 - H 30 /105. RY*( 1) C 5 1.25 1.80 0.042 10. BD ( 1) C 4 - H 30 /264. BD*( 1) O 2 - C 3 0.53 0.91 0.020 10. BD ( 1) C 4 - H 30 /265. BD*( 1) C 3 - C 4 0.97 1.10 0.029 10. BD ( 1) C 4 - H 30 /267. BD*( 1) C 3 - C 8 4.33 1.06 0.061 10. BD ( 1) C 4 - H 30 /268. BD*( 1) C 4 - C 5 0.83 1.10 0.027 10. BD ( 1) C 4 - H 30 /270. BD*( 1) C 5 - C 6 3.31 1.13 0.055 11. BD ( 1) C 5 - C 6 / 95. RY*( 1) C 4 0.80 1.98 0.036 11. BD ( 1) C 5 - C 6 / 96. RY*( 2) C 4 1.18 1.54 0.038 11. BD ( 1) C 5 - C 6 /126. RY*( 2) C 7 2.13 2.05 0.059 11. BD ( 1) C 5 - C 6 /268. BD*( 1) C 4 - C 5 2.59 1.27 0.051 11. BD ( 1) C 5 - C 6 /269. BD*( 1) C 4 - H 30 2.18 1.17 0.045 11. BD ( 1) C 5 - C 6 /272. BD*( 1) C 5 - H 29 1.37 1.17 0.036 11. BD ( 1) C 5 - C 6 /273. BD*( 1) C 6 - C 7 2.90 1.26 0.054 11. BD ( 1) C 5 - C 6 /274. BD*( 1) C 6 - H 28 1.47 1.16 0.037 11. BD ( 1) C 5 - C 6 /277. BD*( 1) C 7 - C 11 3.07 1.20 0.054 12. BD ( 2) C 5 - C 6 / 97. RY*( 3) C 4 1.33 1.51 0.043 12. BD ( 2) C 5 - C 6 /127. RY*( 3) C 7 0.69 1.28 0.028 12. BD ( 2) C 5 - C 6 /266. BD*( 2) C 3 - C 4 18.25 0.28 0.066 12. BD ( 2) C 5 - C 6 /276. BD*( 2) C 7 - C 8 15.67 0.28 0.062 13. BD ( 1) C 5 - H 29 / 95. RY*( 1) C 4 1.03 1.80 0.039 13. BD ( 1) C 5 - H 29 /115. RY*( 1) C 6 1.05 1.80 0.039 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 0.76 1.09 0.026 13. BD ( 1) C 5 - H 29 /270. BD*( 1) C 5 - C 6 1.08 1.13 0.031 13. BD ( 1) C 5 - H 29 /273. BD*( 1) C 6 - C 7 3.92 1.08 0.058 14. BD ( 1) C 6 - C 7 /105. RY*( 1) C 5 0.64 1.96 0.032 14. BD ( 1) C 6 - C 7 /106. RY*( 2) C 5 1.71 1.38 0.044 14. BD ( 1) C 6 - C 7 /136. RY*( 2) C 8 1.16 1.86 0.042 14. BD ( 1) C 6 - C 7 /156. RY*( 1) C 11 0.81 1.69 0.033 14. BD ( 1) C 6 - C 7 /270. BD*( 1) C 5 - C 6 2.62 1.29 0.052 14. BD ( 1) C 6 - C 7 /272. BD*( 1) C 5 - H 29 2.46 1.16 0.048 14. BD ( 1) C 6 - C 7 /274. BD*( 1) C 6 - H 28 0.91 1.15 0.029 14. BD ( 1) C 6 - C 7 /275. BD*( 1) C 7 - C 8 3.37 1.23 0.057 14. BD ( 1) C 6 - C 7 /277. BD*( 1) C 7 - C 11 2.47 1.18 0.048 14. BD ( 1) C 6 - C 7 /278. BD*( 1) C 8 - O 9 3.62 1.08 0.056 14. BD ( 1) C 6 - C 7 /280. BD*( 1) C 11 - N 12 1.97 1.28 0.045 15. BD ( 1) C 6 - H 28 /105. RY*( 1) C 5 1.19 1.80 0.041 15. BD ( 1) C 6 - H 28 /126. RY*( 2) C 7 1.19 1.87 0.042 15. BD ( 1) C 6 - H 28 /268. BD*( 1) C 4 - C 5 3.67 1.09 0.057 15. BD ( 1) C 6 - H 28 /270. BD*( 1) C 5 - C 6 1.08 1.13 0.031 15. BD ( 1) C 6 - H 28 /273. BD*( 1) C 6 - C 7 0.81 1.08 0.026 15. BD ( 1) C 6 - H 28 /275. BD*( 1) C 7 - C 8 4.30 1.07 0.061 16. BD ( 1) C 7 - C 8 / 85. RY*( 1) C 3 2.18 1.68 0.054 16. BD ( 1) C 7 - C 8 /115. RY*( 1) C 6 0.55 1.98 0.030 16. BD ( 1) C 7 - C 8 /156. RY*( 1) C 11 0.81 1.71 0.033 16. BD ( 1) C 7 - C 8 /264. BD*( 1) O 2 - C 3 2.80 1.08 0.049 16. BD ( 1) C 7 - C 8 /267. BD*( 1) C 3 - C 8 2.75 1.23 0.052 16. BD ( 1) C 7 - C 8 /273. BD*( 1) C 6 - C 7 3.47 1.26 0.059 16. BD ( 1) C 7 - C 8 /274. BD*( 1) C 6 - H 28 1.87 1.16 0.042 16. BD ( 1) C 7 - C 8 /277. BD*( 1) C 7 - C 11 2.26 1.20 0.046 16. BD ( 1) C 7 - C 8 /282. BD*( 1) C 11 - H 27 1.42 1.12 0.036 17. BD ( 2) C 7 - C 8 / 90. RY*( 6) C 3 0.73 1.89 0.037 17. BD ( 2) C 7 - C 8 /117. RY*( 3) C 6 1.03 1.86 0.043 17. BD ( 2) C 7 - C 8 /146. RY*( 2) O 9 0.94 1.31 0.035 17. BD ( 2) C 7 - C 8 /159. RY*( 4) C 11 0.63 2.16 0.037 17. BD ( 2) C 7 - C 8 /266. BD*( 2) C 3 - C 4 16.59 0.28 0.061 17. BD ( 2) C 7 - C 8 /271. BD*( 2) C 5 - C 6 19.92 0.29 0.069 17. BD ( 2) C 7 - C 8 /276. BD*( 2) C 7 - C 8 1.66 0.28 0.019 17. BD ( 2) C 7 - C 8 /281. BD*( 2) C 11 - N 12 21.75 0.26 0.071 18. BD ( 1) C 7 - C 11 /115. RY*( 1) C 6 1.53 1.96 0.049 18. BD ( 1) C 7 - C 11 /135. RY*( 1) C 8 0.61 1.63 0.028 18. BD ( 1) C 7 - C 11 /136. RY*( 2) C 8 0.82 1.86 0.035 18. BD ( 1) C 7 - C 11 /166. RY*( 1) N 12 1.22 1.81 0.042 18. BD ( 1) C 7 - C 11 /267. BD*( 1) C 3 - C 8 2.41 1.21 0.048 18. BD ( 1) C 7 - C 11 /270. BD*( 1) C 5 - C 6 1.86 1.28 0.044 18. BD ( 1) C 7 - C 11 /273. BD*( 1) C 6 - C 7 2.58 1.24 0.050 18. BD ( 1) C 7 - C 11 /275. BD*( 1) C 7 - C 8 2.43 1.22 0.049 18. BD ( 1) C 7 - C 11 /280. BD*( 1) C 11 - N 12 1.91 1.28 0.044 18. BD ( 1) C 7 - C 11 /283. BD*( 1) N 12 - C 13 4.22 1.13 0.062 19. BD ( 1) C 8 - O 9 /265. BD*( 1) C 3 - C 4 1.59 1.48 0.044 19. BD ( 1) C 8 - O 9 /267. BD*( 1) C 3 - C 8 0.72 1.44 0.029 19. BD ( 1) C 8 - O 9 /273. BD*( 1) C 6 - C 7 1.47 1.47 0.042 19. BD ( 1) C 8 - O 9 /275. BD*( 1) C 7 - C 8 1.09 1.46 0.036 20. BD ( 1) O 9 - H 10 /135. RY*( 1) C 8 1.79 1.68 0.049 20. BD ( 1) O 9 - H 10 /267. BD*( 1) C 3 - C 8 5.66 1.26 0.076 20. BD ( 1) O 9 - H 10 /283. BD*( 1) N 12 - C 13 0.65 1.18 0.025 21. BD ( 1) C 11 - N 12 /125. RY*( 1) C 7 1.46 2.12 0.050 21. BD ( 1) C 11 - N 12 /126. RY*( 2) C 7 0.86 2.23 0.039 21. BD ( 1) C 11 - N 12 /156. RY*( 1) C 11 0.54 1.89 0.029 21. BD ( 1) C 11 - N 12 /177. RY*( 2) C 13 2.48 1.89 0.061 21. BD ( 1) C 11 - N 12 /273. BD*( 1) C 6 - C 7 1.63 1.44 0.043 21. BD ( 1) C 11 - N 12 /277. BD*( 1) C 7 - C 11 1.64 1.38 0.043 21. BD ( 1) C 11 - N 12 /279. BD*( 1) O 9 - H 10 1.22 1.30 0.036 21. BD ( 1) C 11 - N 12 /282. BD*( 1) C 11 - H 27 0.74 1.30 0.028 21. BD ( 1) C 11 - N 12 /283. BD*( 1) N 12 - C 13 1.75 1.33 0.043 21. BD ( 1) C 11 - N 12 /286. BD*( 1) C 13 - C 18 1.89 1.44 0.047 22. BD ( 2) C 11 - N 12 /127. RY*( 3) C 7 0.58 1.36 0.026 22. BD ( 2) C 11 - N 12 /178. RY*( 3) C 13 0.51 1.64 0.026 22. BD ( 2) C 11 - N 12 /179. RY*( 4) C 13 0.93 1.96 0.039 22. BD ( 2) C 11 - N 12 /276. BD*( 2) C 7 - C 8 6.55 0.36 0.048 22. BD ( 2) C 11 - N 12 /284. BD*( 1) C 13 - C 14 1.06 0.90 0.028 22. BD ( 2) C 11 - N 12 /285. BD*( 2) C 13 - C 14 10.71 0.37 0.061 22. BD ( 2) C 11 - N 12 /286. BD*( 1) C 13 - C 18 0.92 0.90 0.026 23. BD ( 1) C 11 - H 27 /125. RY*( 1) C 7 1.58 1.79 0.048 23. BD ( 1) C 11 - H 27 /167. RY*( 2) N 12 1.21 1.76 0.041 23. BD ( 1) C 11 - H 27 /275. BD*( 1) C 7 - C 8 3.99 1.09 0.059 24. BD ( 1) N 12 - C 13 /156. RY*( 1) C 11 0.68 1.79 0.031 24. BD ( 1) N 12 - C 13 /157. RY*( 2) C 11 1.22 2.10 0.045 24. BD ( 1) N 12 - C 13 /186. RY*( 1) C 14 0.52 2.03 0.029 24. BD ( 1) N 12 - C 13 /226. RY*( 1) C 18 1.07 2.03 0.042 24. BD ( 1) N 12 - C 13 /277. BD*( 1) C 7 - C 11 3.26 1.28 0.058 24. BD ( 1) N 12 - C 13 /280. BD*( 1) C 11 - N 12 1.58 1.38 0.042 24. BD ( 1) N 12 - C 13 /284. BD*( 1) C 13 - C 14 1.46 1.34 0.040 24. BD ( 1) N 12 - C 13 /286. BD*( 1) C 13 - C 18 1.30 1.34 0.037 24. BD ( 1) N 12 - C 13 /287. BD*( 1) C 14 - C 15 1.22 1.36 0.036 24. BD ( 1) N 12 - C 13 /294. BD*( 1) C 17 - C 18 1.56 1.37 0.041 25. BD ( 1) C 13 - C 14 /196. RY*( 1) C 15 0.86 1.97 0.037 25. BD ( 1) C 13 - C 14 /197. RY*( 2) C 15 1.51 1.45 0.042 25. BD ( 1) C 13 - C 14 /226. RY*( 1) C 18 0.72 1.95 0.033 25. BD ( 1) C 13 - C 14 /283. BD*( 1) N 12 - C 13 1.27 1.14 0.034 25. BD ( 1) C 13 - C 14 /286. BD*( 1) C 13 - C 18 3.59 1.26 0.060 25. BD ( 1) C 13 - C 14 /287. BD*( 1) C 14 - C 15 2.75 1.28 0.053 25. BD ( 1) C 13 - C 14 /288. BD*( 1) C 14 - H 26 1.08 1.16 0.032 25. BD ( 1) C 13 - C 14 /291. BD*( 1) C 15 - H 25 2.13 1.16 0.045 25. BD ( 1) C 13 - C 14 /297. BD*( 1) C 18 - H 19 1.96 1.17 0.043 26. BD ( 2) C 13 - C 14 /168. RY*( 3) N 12 0.66 1.23 0.028 26. BD ( 2) C 13 - C 14 /199. RY*( 4) C 15 1.39 0.95 0.036 26. BD ( 2) C 13 - C 14 /228. RY*( 3) C 18 0.73 2.03 0.038 26. BD ( 2) C 13 - C 14 /281. BD*( 2) C 11 - N 12 9.08 0.26 0.045 26. BD ( 2) C 13 - C 14 /290. BD*( 2) C 15 - C 16 20.03 0.29 0.068 26. BD ( 2) C 13 - C 14 /295. BD*( 2) C 17 - C 18 18.59 0.29 0.066 27. BD ( 1) C 13 - C 18 /166. RY*( 1) N 12 1.20 1.82 0.042 27. BD ( 1) C 13 - C 18 /187. RY*( 2) C 14 0.93 1.50 0.034 27. BD ( 1) C 13 - C 18 /216. RY*( 1) C 17 0.75 1.98 0.035 27. BD ( 1) C 13 - C 18 /217. RY*( 2) C 17 1.61 1.45 0.043 27. BD ( 1) C 13 - C 18 /280. BD*( 1) C 11 - N 12 2.30 1.29 0.049 27. BD ( 1) C 13 - C 18 /283. BD*( 1) N 12 - C 13 1.23 1.14 0.033 27. BD ( 1) C 13 - C 18 /284. BD*( 1) C 13 - C 14 3.39 1.25 0.058 27. BD ( 1) C 13 - C 18 /288. BD*( 1) C 14 - H 26 2.25 1.15 0.046 27. BD ( 1) C 13 - C 18 /294. BD*( 1) C 17 - C 18 2.45 1.28 0.050 27. BD ( 1) C 13 - C 18 /296. BD*( 1) C 17 - H 20 2.24 1.16 0.046 27. BD ( 1) C 13 - C 18 /297. BD*( 1) C 18 - H 19 1.07 1.16 0.032 28. BD ( 1) C 14 - C 15 /176. RY*( 1) C 13 1.45 1.90 0.047 28. BD ( 1) C 14 - C 15 /177. RY*( 2) C 13 0.63 1.70 0.029 28. BD ( 1) C 14 - C 15 /206. RY*( 1) C 16 0.86 2.00 0.037 28. BD ( 1) C 14 - C 15 /207. RY*( 2) C 16 1.81 1.66 0.049 28. BD ( 1) C 14 - C 15 /283. BD*( 1) N 12 - C 13 4.20 1.14 0.062 28. BD ( 1) C 14 - C 15 /284. BD*( 1) C 13 - C 14 2.97 1.26 0.055 28. BD ( 1) C 14 - C 15 /288. BD*( 1) C 14 - H 26 1.31 1.16 0.035 28. BD ( 1) C 14 - C 15 /289. BD*( 1) C 15 - C 16 3.06 1.27 0.056 28. BD ( 1) C 14 - C 15 /291. BD*( 1) C 15 - H 25 1.13 1.16 0.032 28. BD ( 1) C 14 - C 15 /293. BD*( 1) C 16 - C 21 3.25 1.11 0.054 29. BD ( 1) C 14 - H 26 /176. RY*( 1) C 13 0.91 1.73 0.035 29. BD ( 1) C 14 - H 26 /196. RY*( 1) C 15 1.15 1.80 0.041 29. BD ( 1) C 14 - H 26 /284. BD*( 1) C 13 - C 14 0.85 1.09 0.027 29. BD ( 1) C 14 - H 26 /286. BD*( 1) C 13 - C 18 3.98 1.09 0.059 29. BD ( 1) C 14 - H 26 /287. BD*( 1) C 14 - C 15 0.95 1.11 0.029 29. BD ( 1) C 14 - H 26 /289. BD*( 1) C 15 - C 16 3.75 1.11 0.058 30. BD ( 1) C 15 - C 16 /186. RY*( 1) C 14 1.14 1.94 0.042 30. BD ( 1) C 15 - C 16 /187. RY*( 2) C 14 0.98 1.50 0.034 30. BD ( 1) C 15 - C 16 /216. RY*( 1) C 17 0.56 1.98 0.030 30. BD ( 1) C 15 - C 16 /217. RY*( 2) C 17 0.66 1.45 0.028 30. BD ( 1) C 15 - C 16 /238. RY*( 1) C 21 0.69 1.48 0.029 30. BD ( 1) C 15 - C 16 /287. BD*( 1) C 14 - C 15 2.80 1.27 0.053 30. BD ( 1) C 15 - C 16 /288. BD*( 1) C 14 - H 26 2.16 1.15 0.045 30. BD ( 1) C 15 - C 16 /291. BD*( 1) C 15 - H 25 1.16 1.15 0.033 30. BD ( 1) C 15 - C 16 /292. BD*( 1) C 16 - C 17 3.15 1.26 0.056 30. BD ( 1) C 15 - C 16 /293. BD*( 1) C 16 - C 21 1.63 1.11 0.038 30. BD ( 1) C 15 - C 16 /296. BD*( 1) C 17 - H 20 2.31 1.16 0.046 30. BD ( 1) C 15 - C 16 /298. BD*( 1) C 21 - H 22 0.59 1.13 0.023 31. BD ( 2) C 15 - C 16 /189. RY*( 4) C 14 0.58 1.08 0.025 31. BD ( 2) C 15 - C 16 /190. RY*( 5) C 14 0.51 1.33 0.026 31. BD ( 2) C 15 - C 16 /218. RY*( 3) C 17 0.56 2.15 0.034 31. BD ( 2) C 15 - C 16 /219. RY*( 4) C 17 0.82 1.02 0.028 31. BD ( 2) C 15 - C 16 /285. BD*( 2) C 13 - C 14 20.93 0.28 0.068 31. BD ( 2) C 15 - C 16 /295. BD*( 2) C 17 - C 18 19.40 0.28 0.067 31. BD ( 2) C 15 - C 16 /298. BD*( 1) C 21 - H 22 1.49 0.69 0.031 31. BD ( 2) C 15 - C 16 /299. BD*( 1) C 21 - H 23 2.84 0.68 0.043 32. BD ( 1) C 15 - H 25 /186. RY*( 1) C 14 1.07 1.77 0.039 32. BD ( 1) C 15 - H 25 /206. RY*( 1) C 16 1.50 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 0.96 1.10 0.029 32. BD ( 1) C 15 - H 25 /292. BD*( 1) C 16 - C 17 3.89 1.09 0.058 33. BD ( 1) C 16 - C 17 /196. RY*( 1) C 15 0.50 1.96 0.028 33. BD ( 1) C 16 - C 17 /197. RY*( 2) C 15 0.78 1.44 0.030 33. BD ( 1) C 16 - C 17 /227. RY*( 2) C 18 2.10 1.45 0.049 33. BD ( 1) C 16 - C 17 /238. RY*( 1) C 21 0.81 1.48 0.031 33. BD ( 1) C 16 - C 17 /289. BD*( 1) C 15 - C 16 3.11 1.27 0.056 33. BD ( 1) C 16 - C 17 /291. BD*( 1) C 15 - H 25 2.35 1.15 0.047 33. BD ( 1) C 16 - C 17 /293. BD*( 1) C 16 - C 21 1.57 1.10 0.037 33. BD ( 1) C 16 - C 17 /294. BD*( 1) C 17 - C 18 2.74 1.28 0.053 33. BD ( 1) C 16 - C 17 /296. BD*( 1) C 17 - H 20 1.11 1.15 0.032 33. BD ( 1) C 16 - C 17 /297. BD*( 1) C 18 - H 19 2.21 1.16 0.045 33. BD ( 1) C 16 - C 17 /300. BD*( 1) C 21 - H 24 0.70 1.13 0.025 34. BD ( 1) C 16 - C 21 /196. RY*( 1) C 15 1.16 1.90 0.042 34. BD ( 1) C 16 - C 21 /216. RY*( 1) C 17 1.21 1.91 0.043 34. BD ( 1) C 16 - C 21 /287. BD*( 1) C 14 - C 15 2.31 1.21 0.047 34. BD ( 1) C 16 - C 21 /289. BD*( 1) C 15 - C 16 1.98 1.20 0.044 34. BD ( 1) C 16 - C 21 /292. BD*( 1) C 16 - C 17 1.92 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 0.58 1.06 0.022 34. BD ( 1) C 16 - C 21 /300. BD*( 1) C 21 - H 24 0.52 1.07 0.021 35. BD ( 1) C 17 - C 18 /177. RY*( 2) C 13 2.34 1.70 0.057 35. BD ( 1) C 17 - C 18 /206. RY*( 1) C 16 0.83 2.00 0.036 35. BD ( 1) C 17 - C 18 /207. RY*( 2) C 16 1.77 1.66 0.049 35. BD ( 1) C 17 - C 18 /283. BD*( 1) N 12 - C 13 3.50 1.14 0.057 35. BD ( 1) C 17 - C 18 /286. BD*( 1) C 13 - C 18 2.66 1.26 0.052 35. BD ( 1) C 17 - C 18 /292. BD*( 1) C 16 - C 17 3.05 1.27 0.056 35. BD ( 1) C 17 - C 18 /293. BD*( 1) C 16 - C 21 3.22 1.11 0.054 35. BD ( 1) C 17 - C 18 /296. BD*( 1) C 17 - H 20 1.16 1.16 0.033 35. BD ( 1) C 17 - C 18 /297. BD*( 1) C 18 - H 19 1.28 1.17 0.035 36. BD ( 2) C 17 - C 18 /181. RY*( 6) C 13 0.84 1.79 0.038 36. BD ( 2) C 17 - C 18 /285. BD*( 2) C 13 - C 14 19.71 0.28 0.068 36. BD ( 2) C 17 - C 18 /290. BD*( 2) C 15 - C 16 19.94 0.29 0.068 37. BD ( 1) C 17 - H 20 /206. RY*( 1) C 16 1.47 1.83 0.046 37. BD ( 1) C 17 - H 20 /226. RY*( 1) C 18 1.02 1.77 0.038 37. BD ( 1) C 17 - H 20 /286. BD*( 1) C 13 - C 18 3.79 1.08 0.057 37. BD ( 1) C 17 - H 20 /289. BD*( 1) C 15 - C 16 3.87 1.10 0.058 37. BD ( 1) C 17 - H 20 /292. BD*( 1) C 16 - C 17 0.91 1.09 0.028 37. BD ( 1) C 17 - H 20 /294. BD*( 1) C 17 - C 18 0.87 1.11 0.028 38. BD ( 1) C 18 - H 19 /176. RY*( 1) C 13 0.91 1.72 0.035 38. BD ( 1) C 18 - H 19 /216. RY*( 1) C 17 1.02 1.80 0.039 38. BD ( 1) C 18 - H 19 /283. BD*( 1) N 12 - C 13 0.56 0.97 0.021 38. BD ( 1) C 18 - H 19 /284. BD*( 1) C 13 - C 14 4.18 1.08 0.060 38. BD ( 1) C 18 - H 19 /286. BD*( 1) C 13 - C 18 0.79 1.08 0.026 38. BD ( 1) C 18 - H 19 /292. BD*( 1) C 16 - C 17 3.80 1.09 0.058 38. BD ( 1) C 18 - H 19 /294. BD*( 1) C 17 - C 18 0.98 1.11 0.030 39. BD ( 1) C 21 - H 22 /289. BD*( 1) C 15 - C 16 2.86 1.08 0.050 39. BD ( 1) C 21 - H 22 /290. BD*( 2) C 15 - C 16 1.59 0.54 0.029 40. BD ( 1) C 21 - H 23 /208. RY*( 3) C 16 1.05 1.36 0.034 40. BD ( 1) C 21 - H 23 /289. BD*( 1) C 15 - C 16 0.85 1.08 0.027 40. BD ( 1) C 21 - H 23 /290. BD*( 2) C 15 - C 16 3.95 0.54 0.045 41. BD ( 1) C 21 - H 24 /207. RY*( 2) C 16 0.62 1.47 0.027 41. BD ( 1) C 21 - H 24 /292. BD*( 1) C 16 - C 17 3.70 1.08 0.057 42. CR ( 1) C 1 /260. BD*( 1) C 1 - O 2 0.91 10.43 0.087 42. CR ( 1) C 1 /264. BD*( 1) O 2 - C 3 1.02 10.51 0.093 43. CR ( 1) O 2 / 65. RY*( 1) C 1 0.85 20.14 0.117 43. CR ( 1) O 2 / 85. RY*( 1) C 3 1.55 19.96 0.157 43. CR ( 1) O 2 / 86. RY*( 2) C 3 0.59 20.29 0.098 43. CR ( 1) O 2 /265. BD*( 1) C 3 - C 4 0.68 19.55 0.104 44. CR ( 1) C 3 / 96. RY*( 2) C 4 1.40 10.95 0.110 44. CR ( 1) C 3 /136. RY*( 2) C 8 1.54 11.30 0.118 44. CR ( 1) C 3 /260. BD*( 1) C 1 - O 2 1.02 10.41 0.092 44. CR ( 1) C 3 /264. BD*( 1) O 2 - C 3 1.10 10.49 0.097 44. CR ( 1) C 3 /265. BD*( 1) C 3 - C 4 0.92 10.69 0.089 44. CR ( 1) C 3 /267. BD*( 1) C 3 - C 8 0.59 10.64 0.071 44. CR ( 1) C 3 /268. BD*( 1) C 4 - C 5 0.69 10.68 0.077 44. CR ( 1) C 3 /269. BD*( 1) C 4 - H 30 0.67 10.58 0.075 44. CR ( 1) C 3 /275. BD*( 1) C 7 - C 8 0.87 10.66 0.087 44. CR ( 1) C 3 /278. BD*( 1) C 8 - O 9 0.60 10.52 0.071 45. CR ( 1) C 4 / 85. RY*( 1) C 3 2.15 11.04 0.138 45. CR ( 1) C 4 /106. RY*( 2) C 5 1.62 10.75 0.118 45. CR ( 1) C 4 /264. BD*( 1) O 2 - C 3 1.03 10.43 0.093 45. CR ( 1) C 4 /267. BD*( 1) C 3 - C 8 0.98 10.58 0.092 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 0.59 10.53 0.071 46. CR ( 1) C 5 / 96. RY*( 2) C 4 1.26 10.88 0.104 46. CR ( 1) C 5 / 99. RY*( 5) C 4 0.55 11.20 0.070 46. CR ( 1) C 5 /115. RY*( 1) C 6 0.55 11.33 0.071 46. CR ( 1) C 5 /116. RY*( 2) C 6 1.24 10.82 0.103 46. CR ( 1) C 5 /119. RY*( 5) C 6 0.58 11.35 0.072 46. CR ( 1) C 5 /265. BD*( 1) C 3 - C 4 0.81 10.62 0.084 46. CR ( 1) C 5 /269. BD*( 1) C 4 - H 30 0.65 10.51 0.074 46. CR ( 1) C 5 /270. BD*( 1) C 5 - C 6 0.50 10.65 0.066 46. CR ( 1) C 5 /273. BD*( 1) C 6 - C 7 0.83 10.60 0.084 46. CR ( 1) C 5 /274. BD*( 1) C 6 - H 28 0.77 10.51 0.080 47. CR ( 1) C 6 /106. RY*( 2) C 5 1.65 10.75 0.119 47. CR ( 1) C 6 /125. RY*( 1) C 7 1.75 11.29 0.126 47. CR ( 1) C 6 /268. BD*( 1) C 4 - C 5 0.75 10.62 0.080 47. CR ( 1) C 6 /272. BD*( 1) C 5 - H 29 0.72 10.52 0.078 47. CR ( 1) C 6 /275. BD*( 1) C 7 - C 8 0.91 10.59 0.089 47. CR ( 1) C 6 /277. BD*( 1) C 7 - C 11 0.84 10.55 0.085 48. CR ( 1) C 7 /116. RY*( 2) C 6 1.47 10.83 0.113 48. CR ( 1) C 7 /135. RY*( 1) C 8 1.55 11.00 0.117 48. CR ( 1) C 7 /158. RY*( 3) C 11 1.11 11.17 0.099 48. CR ( 1) C 7 /267. BD*( 1) C 3 - C 8 0.82 10.58 0.084 48. CR ( 1) C 7 /270. BD*( 1) C 5 - C 6 0.65 10.66 0.074 48. CR ( 1) C 7 /274. BD*( 1) C 6 - H 28 0.56 10.52 0.068 48. CR ( 1) C 7 /278. BD*( 1) C 8 - O 9 0.83 10.45 0.083 48. CR ( 1) C 7 /280. BD*( 1) C 11 - N 12 0.57 10.65 0.069 49. CR ( 1) C 8 / 86. RY*( 2) C 3 1.16 11.43 0.103 49. CR ( 1) C 8 /125. RY*( 1) C 7 0.68 11.37 0.078 49. CR ( 1) C 8 /126. RY*( 2) C 7 1.05 11.47 0.098 49. CR ( 1) C 8 /264. BD*( 1) O 2 - C 3 0.55 10.50 0.068 49. CR ( 1) C 8 /265. BD*( 1) C 3 - C 4 0.91 10.69 0.089 49. CR ( 1) C 8 /267. BD*( 1) C 3 - C 8 0.58 10.65 0.070 49. CR ( 1) C 8 /273. BD*( 1) C 6 - C 7 0.78 10.68 0.082 49. CR ( 1) C 8 /275. BD*( 1) C 7 - C 8 0.78 10.67 0.082 49. CR ( 1) C 8 /277. BD*( 1) C 7 - C 11 0.82 10.62 0.084 49. CR ( 1) C 8 /278. BD*( 1) C 8 - O 9 0.94 10.52 0.089 49. CR ( 1) C 8 /279. BD*( 1) O 9 - H 10 0.75 10.54 0.081 50. CR ( 1) O 9 /135. RY*( 1) C 8 2.30 19.90 0.191 50. CR ( 1) O 9 /140. RY*( 6) C 8 0.50 20.83 0.091 50. CR ( 1) O 9 /155. RY*( 1) H 10 0.85 19.67 0.115 50. CR ( 1) O 9 /275. BD*( 1) C 7 - C 8 0.62 19.49 0.099 51. CR ( 1) C 11 /126. RY*( 2) C 7 1.20 11.46 0.105 51. CR ( 1) C 11 /168. RY*( 3) N 12 0.61 11.09 0.074 51. CR ( 1) C 11 /273. BD*( 1) C 6 - C 7 0.66 10.67 0.076 51. CR ( 1) C 11 /275. BD*( 1) C 7 - C 8 0.79 10.65 0.083 51. CR ( 1) C 11 /283. BD*( 1) N 12 - C 13 1.62 10.56 0.118 52. CR ( 1) N 12 /156. RY*( 1) C 11 2.98 15.17 0.190 52. CR ( 1) N 12 /176. RY*( 1) C 13 1.46 15.36 0.134 52. CR ( 1) N 12 /177. RY*( 2) C 13 0.60 15.16 0.085 52. CR ( 1) N 12 /277. BD*( 1) C 7 - C 11 0.60 14.66 0.084 52. CR ( 1) N 12 /282. BD*( 1) C 11 - H 27 0.55 14.58 0.081 52. CR ( 1) N 12 /284. BD*( 1) C 13 - C 14 0.70 14.72 0.092 53. CR ( 1) C 13 /187. RY*( 2) C 14 1.07 10.90 0.097 53. CR ( 1) C 13 /227. RY*( 2) C 18 1.52 10.84 0.115 53. CR ( 1) C 13 /280. BD*( 1) C 11 - N 12 1.12 10.68 0.098 53. CR ( 1) C 13 /286. BD*( 1) C 13 - C 18 0.61 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 0.65 10.55 0.074 53. CR ( 1) C 13 /294. BD*( 1) C 17 - C 18 0.66 10.68 0.075 53. CR ( 1) C 13 /297. BD*( 1) C 18 - H 19 0.59 10.56 0.071 54. CR ( 1) C 14 /177. RY*( 2) C 13 2.38 11.06 0.145 54. CR ( 1) C 14 /197. RY*( 2) C 15 1.64 10.80 0.119 54. CR ( 1) C 14 /283. BD*( 1) N 12 - C 13 0.97 10.50 0.091 54. CR ( 1) C 14 /286. BD*( 1) C 13 - C 18 0.85 10.61 0.085 54. CR ( 1) C 14 /289. BD*( 1) C 15 - C 16 0.84 10.63 0.085 54. CR ( 1) C 14 /291. BD*( 1) C 15 - H 25 0.63 10.51 0.073 55. CR ( 1) C 15 /187. RY*( 2) C 14 1.56 10.86 0.116 55. CR ( 1) C 15 /206. RY*( 1) C 16 0.59 11.35 0.073 55. CR ( 1) C 15 /207. RY*( 2) C 16 1.85 11.01 0.128 55. CR ( 1) C 15 /284. BD*( 1) C 13 - C 14 0.82 10.61 0.084 55. CR ( 1) C 15 /288. BD*( 1) C 14 - H 26 0.68 10.51 0.075 55. CR ( 1) C 15 /292. BD*( 1) C 16 - C 17 0.79 10.62 0.082 55. CR ( 1) C 15 /293. BD*( 1) C 16 - C 21 0.90 10.46 0.087 56. CR ( 1) C 16 /197. RY*( 2) C 15 1.34 10.81 0.108 56. CR ( 1) C 16 /217. RY*( 2) C 17 1.42 10.81 0.111 56. CR ( 1) C 16 /240. RY*( 3) C 21 1.18 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 10.52 0.073 56. CR ( 1) C 16 /294. BD*( 1) C 17 - C 18 0.71 10.65 0.078 56. CR ( 1) C 16 /296. BD*( 1) C 17 - H 20 0.62 10.52 0.073 57. CR ( 1) C 17 /206. RY*( 1) C 16 0.60 11.35 0.074 57. CR ( 1) C 17 /207. RY*( 2) C 16 1.76 11.01 0.124 57. CR ( 1) C 17 /226. RY*( 1) C 18 0.64 11.30 0.076 57. CR ( 1) C 17 /227. RY*( 2) C 18 1.20 10.80 0.102 57. CR ( 1) C 17 /286. BD*( 1) C 13 - C 18 0.79 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 0.88 10.46 0.086 57. CR ( 1) C 17 /297. BD*( 1) C 18 - H 19 0.68 10.52 0.076 58. CR ( 1) C 18 /176. RY*( 1) C 13 0.88 11.25 0.089 58. CR ( 1) C 18 /177. RY*( 2) C 13 0.78 11.05 0.083 58. CR ( 1) C 18 /178. RY*( 3) C 13 0.74 11.35 0.082 58. CR ( 1) C 18 /217. RY*( 2) C 17 1.46 10.81 0.112 58. CR ( 1) C 18 /220. RY*( 5) C 17 0.51 11.16 0.068 58. CR ( 1) C 18 /283. BD*( 1) N 12 - C 13 0.75 10.49 0.079 58. CR ( 1) C 18 /284. BD*( 1) C 13 - C 14 0.95 10.61 0.090 58. CR ( 1) C 18 /292. BD*( 1) C 16 - C 17 0.84 10.62 0.085 58. CR ( 1) C 18 /296. BD*( 1) C 17 - H 20 0.65 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 0.66 10.64 0.075 59. CR ( 1) C 21 /292. BD*( 1) C 16 - C 17 0.64 10.63 0.074 60. LP ( 1) O 2 / 65. RY*( 1) C 1 2.20 1.71 0.055 60. LP ( 1) O 2 / 85. RY*( 1) C 3 2.25 1.53 0.053 60. LP ( 1) O 2 / 86. RY*( 2) C 3 1.14 1.85 0.041 60. LP ( 1) O 2 / 88. RY*( 4) C 3 0.73 2.23 0.036 60. LP ( 1) O 2 /261. BD*( 1) C 1 - H 31 1.89 1.00 0.039 60. LP ( 1) O 2 /262. BD*( 1) C 1 - H 32 1.27 0.97 0.031 60. LP ( 1) O 2 /263. BD*( 1) C 1 - H 33 1.28 0.97 0.032 60. LP ( 1) O 2 /265. BD*( 1) C 3 - C 4 7.36 1.11 0.081 60. LP ( 1) O 2 /267. BD*( 1) C 3 - C 8 0.86 1.07 0.027 61. LP ( 2) O 2 / 67. RY*( 3) C 1 1.53 2.29 0.055 61. LP ( 2) O 2 / 87. RY*( 3) C 3 2.47 2.26 0.069 61. LP ( 2) O 2 /262. BD*( 1) C 1 - H 32 5.62 0.73 0.059 61. LP ( 2) O 2 /263. BD*( 1) C 1 - H 33 5.60 0.73 0.059 61. LP ( 2) O 2 /266. BD*( 2) C 3 - C 4 30.69 0.33 0.096 62. LP ( 1) O 9 /135. RY*( 1) C 8 3.41 1.50 0.064 62. LP ( 1) O 9 /136. RY*( 2) C 8 0.60 1.73 0.029 62. LP ( 1) O 9 /138. RY*( 4) C 8 0.78 2.56 0.040 62. LP ( 1) O 9 /155. RY*( 1) H 10 1.19 1.28 0.035 62. LP ( 1) O 9 /267. BD*( 1) C 3 - C 8 0.69 1.08 0.024 62. LP ( 1) O 9 /275. BD*( 1) C 7 - C 8 7.70 1.10 0.082 63. LP ( 2) O 9 /137. RY*( 3) C 8 2.31 2.17 0.066 63. LP ( 2) O 9 /141. RY*( 7) C 8 0.99 1.07 0.031 63. LP ( 2) O 9 /276. BD*( 2) C 7 - C 8 38.36 0.32 0.106 64. LP ( 1) N 12 /156. RY*( 1) C 11 3.01 1.36 0.059 64. LP ( 1) N 12 /157. RY*( 2) C 11 1.36 1.68 0.044 64. LP ( 1) N 12 /176. RY*( 1) C 13 2.44 1.56 0.057 64. LP ( 1) N 12 /178. RY*( 3) C 13 0.63 1.66 0.030 64. LP ( 1) N 12 /277. BD*( 1) C 7 - C 11 2.64 0.85 0.044 64. LP ( 1) N 12 /279. BD*( 1) O 9 - H 10 29.79 0.77 0.138 64. LP ( 1) N 12 /282. BD*( 1) C 11 - H 27 11.42 0.78 0.087 64. LP ( 1) N 12 /284. BD*( 1) C 13 - C 14 6.57 0.92 0.071 64. LP ( 1) N 12 /285. BD*( 2) C 13 - C 14 3.73 0.38 0.036 64. LP ( 1) N 12 /286. BD*( 1) C 13 - C 18 0.88 0.92 0.026 266. BD*( 2) C 3 - C 4 / 89. RY*( 5) C 3 1.54 0.91 0.078 266. BD*( 2) C 3 - C 4 / 98. RY*( 4) C 4 1.58 1.31 0.094 266. BD*( 2) C 3 - C 4 /107. RY*( 3) C 5 0.51 1.06 0.048 271. BD*( 2) C 5 - C 6 /108. RY*( 4) C 5 1.13 1.52 0.094 271. BD*( 2) C 5 - C 6 /118. RY*( 4) C 6 2.12 0.98 0.103 276. BD*( 2) C 7 - C 8 /130. RY*( 6) C 7 0.76 1.66 0.068 276. BD*( 2) C 7 - C 8 /137. RY*( 3) C 8 0.65 1.84 0.066 276. BD*( 2) C 7 - C 8 /141. RY*( 7) C 8 0.67 0.75 0.043 276. BD*( 2) C 7 - C 8 /146. RY*( 2) O 9 0.69 1.03 0.051 276. BD*( 2) C 7 - C 8 /271. BD*( 2) C 5 - C 6 218.40 0.01 0.077 281. BD*( 2) C 11 - N 12 /159. RY*( 4) C 11 0.51 1.90 0.085 281. BD*( 2) C 11 - N 12 /160. RY*( 5) C 11 1.12 0.84 0.085 281. BD*( 2) C 11 - N 12 /276. BD*( 2) C 7 - C 8 162.50 0.01 0.074 281. BD*( 2) C 11 - N 12 /280. BD*( 1) C 11 - N 12 0.72 0.59 0.055 281. BD*( 2) C 11 - N 12 /285. BD*( 2) C 13 - C 14 60.96 0.02 0.054 285. BD*( 2) C 13 - C 14 /180. RY*( 5) C 13 0.70 1.83 0.072 285. BD*( 2) C 13 - C 14 /189. RY*( 4) C 14 1.83 0.80 0.077 290. BD*( 2) C 15 - C 16 /199. RY*( 4) C 15 2.36 0.66 0.085 290. BD*( 2) C 15 - C 16 /298. BD*( 1) C 21 - H 22 0.52 0.40 0.031 290. BD*( 2) C 15 - C 16 /299. BD*( 1) C 21 - H 23 1.34 0.40 0.049 295. BD*( 2) C 17 - C 18 /219. RY*( 4) C 17 2.40 0.74 0.095 295. BD*( 2) C 17 - C 18 /229. RY*( 4) C 18 2.37 0.80 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C15H15NO2) 1. BD ( 1) C 1 - O 2 1.99238 -0.81162 267(v),85(v),86(v) 2. BD ( 1) C 1 - H 31 1.99072 -0.52166 264(v),75(v) 3. BD ( 1) C 1 - H 32 1.99560 -0.52515 76(v) 4. BD ( 1) C 1 - H 33 1.99560 -0.52520 76(v) 5. BD ( 1) O 2 - C 3 1.99063 -0.88474 275(v),66(v),268(v),265(g) 261(v),135(v) 6. BD ( 1) C 3 - C 4 1.98038 -0.70714 267(g),268(g),278(v),272(v) 135(v),106(v),269(g),105(v) 7. BD ( 2) C 3 - C 4 1.70450 -0.25427 276(v),271(v),107(v),76(v) 141(v) 8. BD ( 1) C 3 - C 8 1.97202 -0.68982 265(g),277(v),260(v),275(g) 269(v),125(v),279(v),96(v) 75(v),145(v) 9. BD ( 1) C 4 - C 5 1.97547 -0.67707 264(v),265(g),270(g),274(v) 86(v),116(v),269(g),272(g) 10. BD ( 1) C 4 - H 30 1.97812 -0.52250 267(v),270(v),105(v),265(g) 268(g),86(v),264(v),85(v) 11. BD ( 1) C 5 - C 6 1.98051 -0.69271 277(v),273(g),268(g),269(v) 126(v),274(g),272(g),96(v) 95(v) 12. BD ( 2) C 5 - C 6 1.73963 -0.24431 266(v),276(v),97(v),127(v) 13. BD ( 1) C 5 - H 29 1.98181 -0.51335 273(v),265(v),270(g),115(v) 95(v),268(g) 14. BD ( 1) C 6 - C 7 1.97219 -0.67536 278(v),275(g),270(g),272(v) 277(g),280(v),106(v),136(v) 274(g),156(v),105(v) 15. BD ( 1) C 6 - H 28 1.98093 -0.51683 275(v),268(v),126(v),105(v) 270(g),273(g) 16. BD ( 1) C 7 - C 8 1.97402 -0.69211 273(g),264(v),267(g),277(g) 85(v),274(v),282(v),156(v) 115(v) 17. BD ( 2) C 7 - C 8 1.61369 -0.24482 281(v),271(v),266(v),276(g) 117(v),146(v),90(v),159(v) 18. BD ( 1) C 7 - C 11 1.97479 -0.67238 283(v),273(g),275(g),267(v) 280(g),270(v),115(v),166(v) 136(v),135(v) 19. BD ( 1) C 8 - O 9 1.99417 -0.90474 265(v),273(v),275(g),267(g) 20. BD ( 1) O 9 - H 10 1.98426 -0.72020 267(v),135(v),283(r) 21. BD ( 1) C 11 - N 12 1.98751 -0.87364 177(v),286(v),283(g),277(g) 273(v),125(v),279(r),126(v) 282(g),156(g) 22. BD ( 2) C 11 - N 12 1.91418 -0.32859 285(v),276(v),284(v),179(v) 286(v),127(v),178(v) 23. BD ( 1) C 11 - H 27 1.98632 -0.54054 275(v),125(v),167(v) 24. BD ( 1) N 12 - C 13 1.98311 -0.77113 277(v),280(g),294(v),284(g) 286(g),287(v),157(v),226(v) 156(v),186(v) 25. BD ( 1) C 13 - C 14 1.97557 -0.68891 286(g),287(g),291(v),297(v) 197(v),283(g),288(g),196(v) 226(v) 26. BD ( 2) C 13 - C 14 1.64245 -0.24436 290(v),295(v),281(v),199(v) 228(v),168(v) 27. BD ( 1) C 13 - C 18 1.97379 -0.68256 284(g),294(g),280(v),288(v) 296(v),217(v),283(g),166(v) 297(g),187(v),216(v) 28. BD ( 1) C 14 - C 15 1.97725 -0.68705 283(v),293(v),289(g),284(g) 207(v),176(v),288(g),291(g) 206(v),177(v) 29. BD ( 1) C 14 - H 26 1.98018 -0.51971 286(v),289(v),196(v),287(g) 176(v),284(g) 30. BD ( 1) C 15 - C 16 1.97625 -0.68285 292(g),287(g),296(v),288(v) 293(g),291(g),186(v),187(v) 238(v),217(v),298(v),216(v) 31. BD ( 2) C 15 - C 16 1.64717 -0.23766 285(v),295(v),299(v),298(v) 219(v),189(v),218(v),190(v) 32. BD ( 1) C 15 - H 25 1.98174 -0.51380 292(v),284(v),206(v),186(v) 289(g),287(g) 33. BD ( 1) C 16 - C 17 1.97594 -0.68004 289(g),294(g),291(v),297(v) 227(v),293(g),296(g),238(v) 197(v),300(v),196(v) 34. BD ( 1) C 16 - C 21 1.98429 -0.61485 287(v),294(v),289(g),292(g) 216(v),196(v),299(g),298(g) 300(g) 35. BD ( 1) C 17 - C 18 1.97820 -0.68714 283(v),293(v),292(g),286(g) 177(v),207(v),297(g),296(g) 206(v) 36. BD ( 2) C 17 - C 18 1.68663 -0.24179 285(v),290(v),181(v) 37. BD ( 1) C 17 - H 20 1.98183 -0.51259 289(v),286(v),206(v),226(v) 292(g),294(g) 38. BD ( 1) C 18 - H 19 1.98081 -0.51211 284(v),292(v),216(v),294(g) 176(v),286(g),283(v) 39. BD ( 1) C 21 - H 22 1.98605 -0.49723 289(v),290(v) 40. BD ( 1) C 21 - H 23 1.97846 -0.49482 290(v),208(v),289(v) 41. BD ( 1) C 21 - H 24 1.98988 -0.49840 292(v),207(v) 42. CR ( 1) C 1 1.99943 -10.12862 264(v),260(g) 43. CR ( 1) O 2 1.99974 -18.96603 85(v),65(v),265(v),86(v) 44. CR ( 1) C 3 1.99877 -10.10880 136(v),96(v),264(g),260(v) 265(g),275(v),268(v),269(v) 278(v),267(g) 45. CR ( 1) C 4 1.99905 -10.04581 85(v),106(v),264(v),267(v) 270(v),272(v) 46. CR ( 1) C 5 1.99910 -10.03829 96(v),116(v),273(v),265(v) 274(v),269(v),119(v),115(v) 99(v),270(g) 47. CR ( 1) C 6 1.99907 -10.04071 125(v),106(v),275(v),277(v) 268(v),272(v) 48. CR ( 1) C 7 1.99897 -10.04601 135(v),116(v),158(v),267(v) 278(v),270(v),280(v),274(v) 49. CR ( 1) C 8 1.99879 -10.11521 86(v),126(v),278(g),265(v) 277(v),275(g),273(v),279(v) 125(v),267(g),264(v) 50. CR ( 1) O 9 1.99977 -18.94170 135(v),155(v),275(v),140(v) 51. CR ( 1) C 11 1.99924 -10.10283 283(v),126(v),275(v),273(v) 168(v) 52. CR ( 1) N 12 1.99932 -14.15211 156(v),176(v),284(v),277(v) 177(v),282(v) 53. CR ( 1) C 13 1.99895 -10.07734 227(v),280(v),187(v),294(v) 288(v),287(v),286(g),297(v) 284(g) 54. CR ( 1) C 14 1.99903 -10.04247 177(v),197(v),283(v),286(v) 289(v),291(v) 55. CR ( 1) C 15 1.99904 -10.03957 207(v),187(v),293(v),284(v) 292(v),288(v),206(v) 56. CR ( 1) C 16 1.99903 -10.04790 217(v),197(v),240(v),287(v) 294(v),291(v),296(v) 57. CR ( 1) C 17 1.99903 -10.03839 207(v),227(v),293(v),286(v) 289(v),297(v),226(v),206(v) 58. CR ( 1) C 18 1.99904 -10.03882 217(v),284(v),176(v),292(v) 177(v),283(v),178(v),296(v) 220(v) 59. CR ( 1) C 21 1.99939 -10.05284 206(v),289(v),292(v) 60. LP ( 1) O 2 1.96292 -0.53448 265(v),85(v),65(v),261(v) 263(v),262(v),86(v),267(v) 88(v) 61. LP ( 2) O 2 1.83896 -0.29793 266(v),262(v),263(v),87(v) 67(v) 62. LP ( 1) O 9 1.97333 -0.54655 275(v),135(v),155(v),138(v) 267(v),136(v) 63. LP ( 2) O 9 1.80292 -0.28898 276(v),137(v),141(v) 64. LP ( 1) N 12 1.84990 -0.34705 279(r),282(v),284(v),285(v) 156(v),277(v),176(v),157(v) 286(v),178(v) 65. RY*( 1) C 1 0.00232 1.17532 66. RY*( 2) C 1 0.00164 0.75958 67. RY*( 3) C 1 0.00153 1.99217 68. RY*( 4) C 1 0.00040 1.67519 69. RY*( 5) C 1 0.00025 0.62442 70. RY*( 6) C 1 0.00003 2.03095 71. RY*( 7) C 1 0.00000 1.12422 72. RY*( 8) C 1 0.00000 1.92311 73. RY*( 9) C 1 0.00000 4.05712 74. RY*( 10) C 1 0.00000 2.09956 75. RY*( 1) O 2 0.00296 1.16801 76. RY*( 2) O 2 0.00273 1.06815 77. RY*( 3) O 2 0.00067 1.72657 78. RY*( 4) O 2 0.00023 2.00843 79. RY*( 5) O 2 0.00019 2.20170 80. RY*( 6) O 2 0.00007 2.58215 81. RY*( 7) O 2 0.00006 3.33793 82. RY*( 8) O 2 0.00001 1.91465 83. RY*( 9) O 2 0.00001 2.50106 84. RY*( 10) O 2 0.00001 2.25545 85. RY*( 1) C 3 0.00762 0.99253 86. RY*( 2) C 3 0.00422 1.31903 87. RY*( 3) C 3 0.00237 1.95892 88. RY*( 4) C 3 0.00151 1.69584 89. RY*( 5) C 3 0.00068 0.94436 90. RY*( 6) C 3 0.00053 1.64824 91. RY*( 7) C 3 0.00029 1.93475 92. RY*( 8) C 3 0.00019 2.25070 93. RY*( 9) C 3 0.00009 3.92946 94. RY*( 10) C 3 0.00003 2.38857 95. RY*( 1) C 4 0.00361 1.29162 96. RY*( 2) C 4 0.00266 0.84386 97. RY*( 3) C 4 0.00091 1.26093 98. RY*( 4) C 4 0.00053 1.34639 99. RY*( 5) C 4 0.00037 1.16251 100. RY*( 6) C 4 0.00007 2.39134 101. RY*( 7) C 4 0.00004 3.70985 102. RY*( 8) C 4 0.00003 1.78217 103. RY*( 9) C 4 0.00004 2.21026 104. RY*( 10) C 4 0.00001 2.78019 105. RY*( 1) C 5 0.00480 1.28119 106. RY*( 2) C 5 0.00311 0.70795 107. RY*( 3) C 5 0.00073 1.09131 108. RY*( 4) C 5 0.00060 1.56141 109. RY*( 5) C 5 0.00026 1.35219 110. RY*( 6) C 5 0.00009 2.38769 111. RY*( 7) C 5 0.00004 3.13222 112. RY*( 8) C 5 0.00001 2.25382 113. RY*( 9) C 5 0.00000 1.76205 114. RY*( 10) C 5 0.00001 3.02701 115. RY*( 1) C 6 0.00469 1.29154 116. RY*( 2) C 6 0.00257 0.77907 117. RY*( 3) C 6 0.00078 1.61462 118. RY*( 4) C 6 0.00062 1.02264 119. RY*( 5) C 6 0.00023 1.31109 120. RY*( 6) C 6 0.00007 2.33841 121. RY*( 7) C 6 0.00004 3.37406 122. RY*( 8) C 6 0.00001 1.79752 123. RY*( 9) C 6 0.00002 2.24586 124. RY*( 10) C 6 0.00001 2.92673 125. RY*( 1) C 7 0.00640 1.25107 126. RY*( 2) C 7 0.00447 1.35811 127. RY*( 3) C 7 0.00096 1.03375 128. RY*( 4) C 7 0.00064 1.81487 129. RY*( 5) C 7 0.00054 1.22794 130. RY*( 6) C 7 0.00027 1.69207 131. RY*( 7) C 7 0.00014 2.78642 132. RY*( 8) C 7 0.00009 2.57183 133. RY*( 9) C 7 0.00005 3.33154 134. RY*( 10) C 7 0.00002 2.59342 135. RY*( 1) C 8 0.00826 0.95666 136. RY*( 2) C 8 0.00365 1.18806 137. RY*( 3) C 8 0.00283 1.87614 138. RY*( 4) C 8 0.00160 2.01252 139. RY*( 5) C 8 0.00064 1.88722 140. RY*( 6) C 8 0.00055 1.88567 141. RY*( 7) C 8 0.00031 0.77955 142. RY*( 8) C 8 0.00021 2.14966 143. RY*( 9) C 8 0.00010 3.95110 144. RY*( 10) C 8 0.00002 2.40700 145. RY*( 1) O 9 0.00171 1.23628 146. RY*( 2) O 9 0.00166 1.06097 147. RY*( 3) O 9 0.00025 1.93514 148. RY*( 4) O 9 0.00016 1.42817 149. RY*( 5) O 9 0.00004 3.60988 150. RY*( 6) O 9 0.00003 1.77521 151. RY*( 7) O 9 0.00003 2.34800 152. RY*( 8) O 9 0.00001 1.98479 153. RY*( 9) O 9 0.00001 2.88629 154. RY*( 10) O 9 0.00001 2.28496 155. RY*( 1) H 10 0.00512 0.73012 156. RY*( 1) C 11 0.00500 1.01789 157. RY*( 2) C 11 0.00439 1.32961 158. RY*( 3) C 11 0.00138 1.12677 159. RY*( 4) C 11 0.00138 1.91567 160. RY*( 5) C 11 0.00062 0.85647 161. RY*( 6) C 11 0.00017 1.96225 162. RY*( 7) C 11 0.00012 2.42185 163. RY*( 8) C 11 0.00004 3.41659 164. RY*( 9) C 11 0.00001 1.90180 165. RY*( 10) C 11 0.00001 2.27659 166. RY*( 1) N 12 0.00448 1.13832 167. RY*( 2) N 12 0.00243 1.21902 168. RY*( 3) N 12 0.00126 0.98653 169. RY*( 4) N 12 0.00046 2.02808 170. RY*( 5) N 12 0.00028 2.00831 171. RY*( 6) N 12 0.00017 2.21511 172. RY*( 7) N 12 0.00004 3.07492 173. RY*( 8) N 12 0.00004 2.32096 174. RY*( 9) N 12 0.00002 2.34355 175. RY*( 10) N 12 0.00002 2.67007 176. RY*( 1) C 13 0.00705 1.21057 177. RY*( 2) C 13 0.00569 1.01287 178. RY*( 3) C 13 0.00188 1.31149 179. RY*( 4) C 13 0.00134 1.62657 180. RY*( 5) C 13 0.00072 1.86957 181. RY*( 6) C 13 0.00052 1.54838 182. RY*( 7) C 13 0.00025 1.88713 183. RY*( 8) C 13 0.00011 2.28112 184. RY*( 9) C 13 0.00007 3.78898 185. RY*( 10) C 13 0.00001 2.58741 186. RY*( 1) C 14 0.00397 1.26017 187. RY*( 2) C 14 0.00272 0.81990 188. RY*( 3) C 14 0.00066 1.85420 189. RY*( 4) C 14 0.00052 0.83921 190. RY*( 5) C 14 0.00044 1.09658 191. RY*( 6) C 14 0.00009 2.39032 192. RY*( 7) C 14 0.00004 3.65283 193. RY*( 8) C 14 0.00004 2.29638 194. RY*( 9) C 14 0.00001 2.38783 195. RY*( 10) C 14 0.00001 2.11458 196. RY*( 1) C 15 0.00482 1.28165 197. RY*( 2) C 15 0.00269 0.76122 198. RY*( 3) C 15 0.00066 1.94620 199. RY*( 4) C 15 0.00043 0.71048 200. RY*( 5) C 15 0.00030 1.18291 201. RY*( 6) C 15 0.00009 2.33117 202. RY*( 7) C 15 0.00004 3.57750 203. RY*( 8) C 15 0.00001 2.37542 204. RY*( 9) C 15 0.00002 2.23510 205. RY*( 10) C 15 0.00001 2.20274 206. RY*( 1) C 16 0.00490 1.31362 207. RY*( 2) C 16 0.00379 0.97020 208. RY*( 3) C 16 0.00181 0.86137 209. RY*( 4) C 16 0.00062 1.92891 210. RY*( 5) C 16 0.00027 1.51177 211. RY*( 6) C 16 0.00023 1.89350 212. RY*( 7) C 16 0.00017 1.75917 213. RY*( 8) C 16 0.00007 3.04939 214. RY*( 9) C 16 0.00005 3.04166 215. RY*( 10) C 16 0.00001 2.74981 216. RY*( 1) C 17 0.00473 1.29263 217. RY*( 2) C 17 0.00262 0.76630 218. RY*( 3) C 17 0.00064 1.91091 219. RY*( 4) C 17 0.00036 0.77899 220. RY*( 5) C 17 0.00027 1.12409 221. RY*( 6) C 17 0.00009 2.40087 222. RY*( 7) C 17 0.00004 3.57440 223. RY*( 8) C 17 0.00002 2.22118 224. RY*( 9) C 17 0.00001 2.38028 225. RY*( 10) C 17 0.00001 2.18559 226. RY*( 1) C 18 0.00490 1.25932 227. RY*( 2) C 18 0.00316 0.76541 228. RY*( 3) C 18 0.00063 1.78725 229. RY*( 4) C 18 0.00051 0.84573 230. RY*( 5) C 18 0.00038 1.15696 231. RY*( 6) C 18 0.00010 2.33566 232. RY*( 7) C 18 0.00004 3.59693 233. RY*( 8) C 18 0.00002 2.40445 234. RY*( 9) C 18 0.00002 2.23678 235. RY*( 10) C 18 0.00002 2.28340 236. RY*( 1) H 19 0.00135 0.57730 237. RY*( 1) H 20 0.00100 0.57335 238. RY*( 1) C 21 0.00266 0.79642 239. RY*( 2) C 21 0.00061 1.54196 240. RY*( 3) C 21 0.00039 0.66606 241. RY*( 4) C 21 0.00003 1.32724 242. RY*( 5) C 21 0.00001 1.23602 243. RY*( 6) C 21 0.00002 2.12926 244. RY*( 7) C 21 0.00001 4.07197 245. RY*( 8) C 21 0.00001 1.96350 246. RY*( 9) C 21 0.00000 1.97007 247. RY*( 10) C 21 0.00001 2.01844 248. RY*( 1) H 22 0.00091 0.65240 249. RY*( 1) H 23 0.00098 0.64773 250. RY*( 1) H 24 0.00084 0.65625 251. RY*( 1) H 25 0.00106 0.57644 252. RY*( 1) H 26 0.00110 0.59994 253. RY*( 1) H 27 0.00282 0.63379 254. RY*( 1) H 28 0.00107 0.58145 255. RY*( 1) H 29 0.00079 0.56765 256. RY*( 1) H 30 0.00086 0.63302 257. RY*( 1) H 31 0.00053 0.59922 258. RY*( 1) H 32 0.00193 0.65057 259. RY*( 1) H 33 0.00194 0.65086 260. BD*( 1) C 1 - O 2 0.00760 0.30040 261. BD*( 1) C 1 - H 31 0.00805 0.46101 262. BD*( 1) C 1 - H 32 0.02075 0.43054 263. BD*( 1) C 1 - H 33 0.02072 0.43053 264. BD*( 1) O 2 - C 3 0.02559 0.38437 265. BD*( 1) C 3 - C 4 0.02482 0.57933 266. BD*( 2) C 3 - C 4 0.37038 0.03631 276(v),271(v),98(g),89(g) 107(v) 267. BD*( 1) C 3 - C 8 0.03447 0.53581 268. BD*( 1) C 4 - C 5 0.01473 0.57480 269. BD*( 1) C 4 - H 30 0.01232 0.47383 270. BD*( 1) C 5 - C 6 0.01352 0.61197 271. BD*( 2) C 5 - C 6 0.31158 0.04577 266(v),276(v),118(g),108(g) 272. BD*( 1) C 5 - H 29 0.01203 0.48105 273. BD*( 1) C 6 - C 7 0.01956 0.56376 274. BD*( 1) C 6 - H 28 0.01332 0.47099 275. BD*( 1) C 7 - C 8 0.03336 0.55147 276. BD*( 2) C 7 - C 8 0.44071 0.03303 266(v),271(v),281(v),130(g) 146(v),141(g),137(g) 277. BD*( 1) C 7 - C 11 0.02578 0.50482 278. BD*( 1) C 8 - O 9 0.01510 0.40864 279. BD*( 1) O 9 - H 10 0.07345 0.42401 280. BD*( 1) C 11 - N 12 0.01109 0.60445 281. BD*( 2) C 11 - N 12 0.20861 0.01942 276(v),285(v),160(g),280(g) 159(g) 282. BD*( 1) C 11 - H 27 0.03490 0.43058 283. BD*( 1) N 12 - C 13 0.02811 0.45578 284. BD*( 1) C 13 - C 14 0.02964 0.56880 285. BD*( 2) C 13 - C 14 0.38973 0.03757 295(v),290(v),281(v),189(g) 180(g) 286. BD*( 1) C 13 - C 18 0.02345 0.57125 287. BD*( 1) C 14 - C 15 0.01360 0.59165 288. BD*( 1) C 14 - H 26 0.01273 0.46948 289. BD*( 1) C 15 - C 16 0.02231 0.58544 290. BD*( 2) C 15 - C 16 0.34680 0.04549 295(v),285(v),199(g),299(v) 298(v) 291. BD*( 1) C 15 - H 25 0.01306 0.47157 292. BD*( 1) C 16 - C 17 0.02281 0.58051 293. BD*( 1) C 16 - C 21 0.01520 0.42484 294. BD*( 1) C 17 - C 18 0.01276 0.59784 295. BD*( 2) C 17 - C 18 0.31262 0.04363 290(v),285(v),219(g),229(g) 296. BD*( 1) C 17 - H 20 0.01268 0.47332 297. BD*( 1) C 18 - H 19 0.01214 0.47936 298. BD*( 1) C 21 - H 22 0.00640 0.44886 299. BD*( 1) C 21 - H 23 0.00971 0.44442 300. BD*( 1) C 21 - H 24 0.00466 0.45063 ------------------------------- Total Lewis 124.75184 ( 97.4624%) Valence non-Lewis 3.04085 ( 2.3757%) Rydberg non-Lewis 0.20732 ( 0.1620%) ------------------------------- 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\26-Jan-20 24\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivit y\\C15H15O2N E-imine o-vanilin p-toluidine conformer 1 C1\\0,1\C\O,1,1 .416376227\C,2,1.362366497,1,117.9083281\C,3,1.391233408,2,125.3748615 ,1,0.30375434,0\C,4,1.407156739,3,120.8640963,2,-179.9811997,0\C,5,1.3 8032873,4,119.9546536,3,-0.03635795,0\C,6,1.413849948,5,120.5228227,4, -0.08376914,0\C,3,1.419799466,4,119.717304,5,0.04949741,0\O,8,1.339570 812,3,117.9649452,4,-179.849732,0\H,9,0.998671405,8,106.7531163,3,179. 5848905,0\C,7,1.450399117,8,120.8284708,3,179.9324404,0\N,11,1.2926525 82,7,122.7351361,8,0.37360535,0\C,12,1.407919572,11,121.2569691,7,-177 .3680439,0\C,13,1.403990329,12,123.524449,11,34.30842916,0\C,14,1.3936 87914,13,120.3161574,12,179.2532138,0\C,15,1.400307557,14,121.4772097, 13,-0.06968958,0\C,16,1.403160684,15,117.7657997,14,-0.96597154,0\C,17 ,1.390399683,16,121.3092003,15,0.44311901,0\H,18,1.086135296,17,120.76 3059,16,-179.5777074,0\H,17,1.0878554,16,119.4254828,15,-178.9813208,0 \C,16,1.51053258,15,121.2916325,14,178.8271357,0\H,21,1.095904806,16,1 11.535976,15,139.763544,0\H,21,1.098427959,16,111.3037028,15,-100.7750 477,0\H,21,1.094829546,16,111.4757532,15,19.03399903,0\H,15,1.08780476 1,14,119.1466393,13,-179.2107922,0\H,14,1.08638449,13,119.9179045,18,- 175.9380357,0\H,11,1.097961045,7,116.2328785,8,179.5906551,0\H,6,1.087 23005,7,118.8073453,8,-179.8978727,0\H,5,1.085677121,6,120.6178372,7,1 79.9324856,0\H,4,1.084191103,3,119.9521935,8,-179.999302,0\H,1,1.09148 331,2,105.8493183,3,179.7287106,0\H,1,1.098744826,2,111.660894,3,-61.4 7266289,0\H,1,1.098712122,2,111.658034,3,60.91277927,0\\Version=ES64L- G16RevC.01\State=1-A\HF=-785.8181252\RMSD=7.954e-09\Dipole=0.7645683,- 0.0019806,0.041186\Quadrupole=-4.8253899,-9.0446503,13.8700402,2.29408 88,-1.4023502,-0.0135487\PG=C01 [X(C15H15N1O2)]\\@ The archive entry for this job was punched. THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 2 minutes 39.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 39.8 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 26 12:01:24 2024.