Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384985/Gau-75476.inp" -scrdir="/scratch/webmo-1704971/384985/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 75477. 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 12-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; ------------------------------------ C7H5O3N 2-nitrobenzaldehyde isomer 2 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 O 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.38826 B2 1.39184 B3 1.38769 B4 1.39644 B5 1.38728 B6 1.47588 B7 1.22648 B8 1.2234 B9 1.49992 B10 1.20758 B11 1.09899 B12 1.08251 B13 1.08301 B14 1.08274 B15 1.08076 A1 119.96489 A2 120.08908 A3 121.24191 A4 119.18833 A5 116.75893 A6 117.50582 A7 117.54998 A8 125.22499 A9 121.80291 A10 117.07749 A11 117.60185 A12 119.83362 A13 119.63104 A14 121.56622 D1 -0.39647 D2 0.84053 D3 -0.62363 D4 -176.44986 D5 149.34445 D6 -29.70459 D7 174.63923 D8 164.47383 D9 -18.0505 D10 179.26264 D11 -179.61546 D12 179.11667 D13 -179.66071 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.388259 3 6 0 1.205798 0.000000 2.083442 4 6 0 2.408208 -0.008308 1.390757 5 6 0 2.439899 0.000728 -0.005293 6 6 0 1.211053 0.013182 -0.676551 7 7 0 1.148841 0.094112 -2.148897 8 8 0 2.070500 0.663008 -2.724367 9 8 0 0.173473 -0.395436 -2.701801 10 6 0 3.784039 -0.100906 -0.663111 11 8 0 4.803171 0.166408 -0.073059 12 1 0 3.808046 -0.471483 -1.697455 13 1 0 3.355704 -0.030294 1.913816 14 1 0 1.207894 -0.000992 3.166450 15 1 0 -0.941133 0.004266 1.923578 16 1 0 -0.920832 0.005453 -0.565761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388259 0.000000 3 C 2.407215 1.391844 0.000000 4 C 2.780960 2.408223 1.387685 0.000000 5 C 2.439905 2.809821 2.426071 1.396440 0.000000 6 C 1.387279 2.393797 2.760030 2.389017 1.400287 7 N 2.438535 3.720238 4.233769 3.758410 2.504114 8 O 3.485502 4.651907 4.929738 4.183176 2.822841 9 O 2.736090 4.112791 4.911274 4.678989 3.544684 10 C 3.843027 4.305492 3.768430 2.473836 1.499923 11 O 4.806608 5.023305 4.197532 2.812318 2.370041 12 H 4.195815 4.923936 4.614020 3.422154 2.226706 13 H 3.863206 3.396745 2.156800 1.082508 2.126651 14 H 3.389014 2.149645 1.083010 2.143337 3.402616 15 H 2.141472 1.082735 2.152880 3.391480 3.892548 16 H 1.080762 2.160129 3.397185 3.861432 3.407148 6 7 8 9 10 6 C 0.000000 7 N 1.475880 0.000000 8 O 2.313973 1.226484 0.000000 9 O 2.311964 1.223399 2.172447 0.000000 10 C 2.575550 3.031478 2.787213 4.156825 0.000000 11 O 3.645681 4.203386 3.839731 5.353509 1.207579 12 H 2.832229 2.755915 2.315315 3.771553 1.098986 13 H 3.363246 4.625079 4.862629 5.618171 2.613238 14 H 3.843029 5.316526 5.990552 5.971765 4.616498 15 H 3.375300 4.578331 5.577388 4.774540 5.387882 16 H 2.134775 2.607245 3.747001 2.433285 4.707080 11 12 13 14 15 11 O 0.000000 12 H 2.008941 0.000000 13 H 2.466074 3.666135 0.000000 14 H 4.842361 5.535317 2.486572 0.000000 15 H 6.083574 5.991070 4.296987 2.482555 0.000000 16 H 5.747423 4.885743 4.943515 4.296617 2.489422 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088982 -1.807560 0.049341 2 6 0 1.242477 -2.198925 0.085594 3 6 0 2.250262 -1.239562 0.050642 4 6 0 1.926108 0.107397 -0.028701 5 6 0 0.596026 0.531773 -0.057529 6 6 0 -0.395487 -0.455801 -0.008499 7 7 0 -1.826208 -0.096322 0.036616 8 8 0 -2.124625 0.977234 0.549146 9 8 0 -2.626189 -0.899303 -0.423771 10 6 0 0.346577 2.000072 -0.235407 11 8 0 1.197366 2.823483 0.002081 12 1 0 -0.633986 2.296276 -0.633566 13 1 0 2.696030 0.866700 -0.078728 14 1 0 3.289563 -1.542915 0.077841 15 1 0 1.489652 -3.251379 0.145283 16 1 0 -0.892109 -2.530096 0.080568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4070507 1.2179475 0.6683949 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6241762185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.44D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -550.236052229 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0036 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18206 -19.18168 -19.14323 -14.57578 -10.28336 Alpha occ. eigenvalues -- -10.26828 -10.23258 -10.22471 -10.22238 -10.22027 Alpha occ. eigenvalues -- -10.21858 -1.25759 -1.08484 -1.07419 -0.92072 Alpha occ. eigenvalues -- -0.83529 -0.80840 -0.73398 -0.68397 -0.63260 Alpha occ. eigenvalues -- -0.61700 -0.57778 -0.56421 -0.54310 -0.53371 Alpha occ. eigenvalues -- -0.51082 -0.48763 -0.47656 -0.46293 -0.43713 Alpha occ. eigenvalues -- -0.41857 -0.40143 -0.40094 -0.34248 -0.33809 Alpha occ. eigenvalues -- -0.33082 -0.30280 -0.30210 -0.28387 Alpha virt. eigenvalues -- -0.12002 -0.08867 -0.04127 -0.01071 -0.00875 Alpha virt. eigenvalues -- 0.01206 0.01468 0.03330 0.03834 0.04140 Alpha virt. eigenvalues -- 0.04571 0.06470 0.07125 0.07262 0.08019 Alpha virt. eigenvalues -- 0.09745 0.09996 0.10703 0.11738 0.12067 Alpha virt. eigenvalues -- 0.12401 0.12976 0.13442 0.13827 0.15279 Alpha virt. eigenvalues -- 0.15703 0.16907 0.17105 0.17391 0.17793 Alpha virt. eigenvalues -- 0.18225 0.18727 0.19610 0.20002 0.20509 Alpha virt. eigenvalues -- 0.20869 0.21423 0.21701 0.22168 0.24022 Alpha virt. eigenvalues -- 0.24180 0.24987 0.25180 0.26209 0.26355 Alpha virt. eigenvalues -- 0.27284 0.28205 0.28617 0.28800 0.29441 Alpha virt. eigenvalues -- 0.30000 0.30904 0.31666 0.32648 0.33694 Alpha virt. eigenvalues -- 0.34669 0.35564 0.37142 0.38465 0.39706 Alpha virt. eigenvalues -- 0.42259 0.42951 0.45322 0.45996 0.47514 Alpha virt. eigenvalues -- 0.47951 0.48988 0.49814 0.50366 0.51079 Alpha virt. eigenvalues -- 0.52524 0.53828 0.55300 0.56429 0.57864 Alpha virt. eigenvalues -- 0.58687 0.59753 0.60505 0.60818 0.61558 Alpha virt. eigenvalues -- 0.61805 0.62955 0.64911 0.66892 0.67322 Alpha virt. eigenvalues -- 0.68219 0.69359 0.69867 0.72344 0.73400 Alpha virt. eigenvalues -- 0.74864 0.76267 0.77095 0.77402 0.78519 Alpha virt. eigenvalues -- 0.79108 0.79557 0.81184 0.84007 0.84766 Alpha virt. eigenvalues -- 0.85017 0.87454 0.89507 0.90502 0.94013 Alpha virt. eigenvalues -- 0.95941 0.98239 0.98696 0.99585 1.02477 Alpha virt. eigenvalues -- 1.03949 1.05621 1.07601 1.08431 1.09157 Alpha virt. eigenvalues -- 1.11790 1.12076 1.13127 1.13873 1.15941 Alpha virt. eigenvalues -- 1.16436 1.16868 1.19549 1.20312 1.21591 Alpha virt. eigenvalues -- 1.23025 1.24628 1.25649 1.26871 1.28801 Alpha virt. eigenvalues -- 1.29699 1.30815 1.31519 1.34564 1.35249 Alpha virt. eigenvalues -- 1.37676 1.40265 1.44890 1.46097 1.49281 Alpha virt. eigenvalues -- 1.50840 1.51635 1.53354 1.55864 1.58723 Alpha virt. eigenvalues -- 1.59651 1.60183 1.62760 1.63665 1.65033 Alpha virt. eigenvalues -- 1.67062 1.69046 1.71725 1.72744 1.75626 Alpha virt. eigenvalues -- 1.78257 1.80767 1.82047 1.83073 1.88524 Alpha virt. eigenvalues -- 1.91492 1.92830 1.95709 1.99581 2.05913 Alpha virt. eigenvalues -- 2.08471 2.14966 2.15529 2.18082 2.22618 Alpha virt. eigenvalues -- 2.27697 2.33074 2.38425 2.44000 2.48378 Alpha virt. eigenvalues -- 2.52319 2.54295 2.58388 2.59419 2.61323 Alpha virt. eigenvalues -- 2.62369 2.64945 2.65171 2.68849 2.72196 Alpha virt. eigenvalues -- 2.73016 2.76136 2.78407 2.81370 2.82302 Alpha virt. eigenvalues -- 2.85651 2.89060 2.91407 2.91968 3.01040 Alpha virt. eigenvalues -- 3.07288 3.07977 3.09833 3.10564 3.12505 Alpha virt. eigenvalues -- 3.15891 3.20516 3.21928 3.25037 3.26470 Alpha virt. eigenvalues -- 3.28963 3.30625 3.33381 3.34902 3.38049 Alpha virt. eigenvalues -- 3.41265 3.42648 3.44277 3.44415 3.47100 Alpha virt. eigenvalues -- 3.50524 3.52637 3.54578 3.55863 3.57202 Alpha virt. eigenvalues -- 3.58937 3.59455 3.60559 3.63763 3.68065 Alpha virt. eigenvalues -- 3.70189 3.73228 3.75007 3.75374 3.81204 Alpha virt. eigenvalues -- 3.82942 3.85336 3.88830 3.90725 3.93108 Alpha virt. eigenvalues -- 3.95992 4.00621 4.01360 4.09990 4.18944 Alpha virt. eigenvalues -- 4.30260 4.39135 4.53548 4.57628 4.64050 Alpha virt. eigenvalues -- 4.75204 4.81494 4.82889 4.86268 4.99380 Alpha virt. eigenvalues -- 5.01432 5.03761 5.04440 5.05503 5.10280 Alpha virt. eigenvalues -- 5.22468 5.28029 5.40349 5.42175 5.94295 Alpha virt. eigenvalues -- 6.00540 6.29808 6.72896 6.76748 6.78623 Alpha virt. eigenvalues -- 6.79296 6.80926 6.84594 6.91845 6.96936 Alpha virt. eigenvalues -- 7.00761 7.02289 7.13839 7.19209 7.22771 Alpha virt. eigenvalues -- 7.23678 7.25308 23.62566 23.92394 23.97673 Alpha virt. eigenvalues -- 24.03813 24.08413 24.11662 24.19712 35.55217 Alpha virt. eigenvalues -- 49.92232 49.96584 50.00520 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18206 -19.18168 -19.14323 -14.57578 -10.28336 1 1 C 1S -0.00000 -0.00001 0.00000 -0.00002 0.00001 2 2S 0.00001 0.00005 -0.00001 0.00010 -0.00001 3 2PX -0.00006 -0.00003 0.00002 -0.00013 0.00012 4 2PY 0.00001 0.00007 -0.00004 0.00005 0.00002 5 2PZ -0.00001 -0.00005 0.00000 0.00001 0.00002 6 3S 0.00015 -0.00051 0.00007 -0.00163 0.00068 7 3PX 0.00033 0.00015 -0.00012 0.00081 -0.00065 8 3PY 0.00011 -0.00068 0.00034 -0.00090 0.00040 9 3PZ 0.00003 0.00026 -0.00000 0.00001 -0.00012 10 4S -0.00151 -0.00060 0.00505 0.01252 0.00561 11 4PX -0.00032 -0.00121 0.00189 0.00829 -0.00100 12 4PY 0.00027 -0.00059 0.00191 0.00474 0.00170 13 4PZ 0.00051 -0.00002 -0.00013 -0.00020 -0.00025 14 5S 0.08750 0.00199 0.00102 0.03331 0.11323 15 5PX 0.00192 0.00519 0.00216 0.00438 0.00688 16 5PY 0.01457 -0.00159 -0.00081 0.00816 0.01477 17 5PZ -0.00179 0.00121 -0.00023 -0.00038 -0.00108 18 6D 0 0.00002 -0.00001 0.00001 0.00010 0.00005 19 6D+1 0.00003 -0.00003 0.00000 0.00001 0.00000 20 6D-1 -0.00004 0.00002 0.00000 0.00001 0.00001 21 6D+2 -0.00001 0.00005 0.00002 0.00005 0.00004 22 6D-2 0.00000 0.00001 -0.00000 -0.00001 0.00001 23 7D 0 -0.00001 0.00009 -0.00015 -0.00076 -0.00016 24 7D+1 -0.00030 0.00006 -0.00000 -0.00009 0.00010 25 7D-1 0.00032 0.00019 -0.00003 -0.00008 -0.00019 26 7D+2 -0.00015 0.00023 -0.00021 0.00002 -0.00025 27 7D-2 0.00052 0.00000 -0.00041 0.00214 -0.00300 28 2 C 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 29 2S 0.00000 0.00001 -0.00000 0.00003 -0.00000 30 2PX -0.00001 -0.00003 -0.00002 -0.00008 0.00002 31 2PY 0.00001 -0.00000 -0.00000 0.00011 -0.00007 32 2PZ -0.00002 0.00001 0.00000 -0.00001 -0.00000 33 3S -0.00005 -0.00012 0.00006 0.00002 -0.00010 34 3PX -0.00000 0.00021 0.00010 0.00039 -0.00008 35 3PY -0.00005 0.00003 -0.00001 -0.00058 0.00036 36 3PZ 0.00009 -0.00004 0.00000 0.00005 0.00000 37 4S 0.00208 0.00240 -0.00247 -0.00729 -0.00433 38 4PX -0.00017 -0.00015 0.00100 0.00244 -0.00002 39 4PY 0.00060 0.00133 -0.00112 -0.00171 -0.00170 40 4PZ -0.00017 -0.00008 0.00015 0.00018 0.00020 41 5S -0.02849 -0.00496 0.00656 -0.01402 -0.03604 42 5PX -0.00012 0.00156 0.00100 -0.00233 0.00756 43 5PY -0.00512 0.00036 0.00189 -0.00316 -0.00518 44 5PZ 0.00060 -0.00041 0.00000 0.00027 0.00080 45 6D 0 0.00001 0.00000 -0.00000 0.00002 -0.00005 46 6D+1 -0.00000 0.00000 -0.00000 -0.00000 0.00000 47 6D-1 0.00002 0.00000 -0.00000 -0.00000 -0.00001 48 6D+2 -0.00001 -0.00001 0.00002 0.00000 0.00000 49 6D-2 -0.00000 0.00000 -0.00002 0.00004 -0.00001 50 7D 0 -0.00010 -0.00004 0.00006 0.00008 0.00036 51 7D+1 -0.00014 0.00000 0.00001 -0.00003 0.00003 52 7D-1 -0.00007 -0.00007 0.00001 0.00006 0.00002 53 7D+2 0.00012 -0.00009 -0.00020 0.00010 -0.00147 54 7D-2 0.00024 0.00009 -0.00013 0.00058 -0.00099 55 3 C 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00003 56 2S 0.00001 0.00000 -0.00001 0.00001 0.00001 57 2PX -0.00002 -0.00001 0.00002 0.00003 -0.00014 58 2PY 0.00000 -0.00000 0.00002 -0.00003 0.00007 59 2PZ -0.00000 -0.00000 -0.00001 0.00000 0.00001 60 3S -0.00002 -0.00001 0.00007 -0.00028 0.00006 61 3PX 0.00015 0.00009 -0.00010 -0.00014 0.00069 62 3PY -0.00000 -0.00003 -0.00011 0.00007 -0.00050 63 3PZ 0.00001 0.00000 0.00006 0.00000 -0.00002 64 4S -0.00257 -0.00216 0.00268 0.00271 0.00086 65 4PX 0.00107 0.00117 -0.00019 -0.00136 -0.00016 66 4PY -0.00048 -0.00012 0.00082 0.00108 -0.00091 67 4PZ 0.00011 -0.00002 -0.00019 -0.00010 -0.00010 68 5S 0.02191 0.00267 -0.01532 0.01890 0.03398 69 5PX -0.00497 -0.00022 0.00329 -0.00255 -0.00322 70 5PY -0.00134 0.00078 -0.00071 -0.00042 0.00819 71 5PZ -0.00042 0.00020 0.00011 -0.00015 -0.00094 72 6D 0 0.00000 0.00000 0.00001 -0.00001 0.00006 73 6D+1 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 74 6D-1 0.00001 0.00000 0.00001 -0.00000 0.00001 75 6D+2 0.00001 0.00001 -0.00000 0.00003 0.00006 76 6D-2 0.00000 0.00000 -0.00002 -0.00001 0.00006 77 7D 0 0.00009 0.00007 -0.00006 0.00001 -0.00007 78 7D+1 -0.00003 -0.00002 0.00001 0.00005 -0.00000 79 7D-1 -0.00009 -0.00005 0.00001 0.00003 -0.00009 80 7D+2 0.00008 0.00001 0.00005 -0.00005 -0.00168 81 7D-2 0.00003 -0.00019 0.00002 -0.00024 0.00153 82 4 C 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00006 83 2S 0.00000 -0.00000 0.00001 -0.00001 0.00004 84 2PX -0.00001 -0.00001 -0.00000 -0.00009 -0.00003 85 2PY 0.00002 -0.00001 0.00001 -0.00007 0.00017 86 2PZ -0.00000 0.00001 0.00003 -0.00001 -0.00004 87 3S -0.00011 0.00000 -0.00020 0.00045 -0.00177 88 3PX 0.00010 0.00002 0.00023 0.00022 0.00093 89 3PY -0.00011 0.00012 -0.00007 0.00051 -0.00090 90 3PZ 0.00002 -0.00007 -0.00013 0.00003 0.00018 91 4S 0.00178 0.00137 0.00219 -0.00959 0.00571 92 4PX -0.00030 -0.00029 -0.00139 0.00388 -0.00334 93 4PY -0.00125 -0.00020 0.00357 0.00228 -0.00328 94 4PZ -0.00005 0.00010 0.00017 -0.00005 0.00057 95 5S -0.06352 -0.02535 0.03820 -0.03628 -0.04919 96 5PX 0.01271 0.00415 -0.00673 0.00571 0.00187 97 5PY -0.00072 0.00171 0.00224 0.00544 0.00922 98 5PZ 0.00079 -0.00031 -0.00025 -0.00020 0.00044 99 6D 0 0.00001 0.00002 0.00000 0.00002 0.00013 100 6D+1 -0.00001 0.00001 0.00003 0.00000 0.00002 101 6D-1 0.00001 0.00001 -0.00003 -0.00000 0.00003 102 6D+2 0.00001 -0.00000 -0.00006 0.00001 -0.00001 103 6D-2 0.00000 0.00001 0.00004 0.00000 -0.00000 104 7D 0 -0.00011 -0.00010 0.00009 0.00006 -0.00124 105 7D+1 0.00006 0.00005 -0.00005 -0.00005 -0.00057 106 7D-1 -0.00010 -0.00011 0.00011 0.00002 -0.00017 107 7D+2 -0.00016 -0.00017 0.00005 -0.00050 0.00013 108 7D-2 0.00020 -0.00028 -0.00027 -0.00086 0.00450 109 5 C 1S -0.00001 -0.00000 -0.00000 -0.00001 0.00162 110 2S 0.00004 0.00000 0.00003 0.00007 0.00117 111 2PX -0.00006 -0.00007 -0.00000 -0.00009 -0.00011 112 2PY -0.00004 0.00002 0.00008 0.00000 0.00046 113 2PZ 0.00006 0.00001 -0.00000 0.00000 -0.00007 114 3S -0.00027 0.00021 0.00002 -0.00113 0.00331 115 3PX 0.00054 0.00028 -0.00002 0.00063 0.00036 116 3PY 0.00050 -0.00023 -0.00047 0.00008 -0.00066 117 3PZ -0.00027 -0.00001 0.00003 -0.00002 0.00014 118 4S -0.00337 -0.00331 -0.00114 0.01253 -0.01633 119 4PX 0.00056 0.00033 -0.00873 0.00442 0.00027 120 4PY 0.00094 -0.00092 -0.01079 -0.01442 0.00689 121 4PZ 0.00038 -0.00045 -0.00023 0.00080 -0.00096 122 5S 0.02386 0.04150 0.01021 0.06582 0.05852 123 5PX 0.03019 0.00517 -0.02030 0.00261 -0.00240 124 5PY -0.02495 -0.02596 -0.00736 -0.03574 -0.02973 125 5PZ -0.00052 0.00287 0.00010 0.00238 -0.00063 126 6D 0 -0.00002 0.00001 0.00004 0.00009 -0.00024 127 6D+1 0.00002 -0.00004 -0.00005 0.00003 0.00005 128 6D-1 -0.00001 -0.00001 0.00002 -0.00000 -0.00007 129 6D+2 -0.00000 0.00000 -0.00002 0.00014 -0.00046 130 6D-2 -0.00006 0.00001 0.00004 -0.00001 -0.00014 131 7D 0 0.00035 0.00009 0.00013 -0.00060 0.00228 132 7D+1 0.00016 0.00034 0.00023 -0.00017 -0.00058 133 7D-1 0.00022 0.00007 -0.00005 -0.00014 0.00099 134 7D+2 0.00048 -0.00065 0.00125 -0.00305 0.00813 135 7D-2 -0.00025 -0.00019 -0.00057 -0.00034 0.00169 136 6 C 1S -0.00001 -0.00001 0.00000 0.00002 -0.00011 137 2S 0.00007 0.00007 -0.00002 -0.00010 -0.00004 138 2PX -0.00011 -0.00012 0.00000 -0.00020 -0.00008 139 2PY 0.00006 -0.00002 0.00005 0.00008 0.00007 140 2PZ 0.00006 -0.00006 -0.00001 0.00000 0.00000 141 3S -0.00053 -0.00045 0.00052 0.00081 -0.00106 142 3PX 0.00088 0.00095 0.00011 -0.00031 0.00066 143 3PY -0.00031 -0.00002 -0.00009 -0.00015 -0.00018 144 3PZ -0.00027 0.00023 0.00004 0.00002 0.00000 145 4S 0.00353 0.00224 -0.01305 -0.00468 0.00890 146 4PX 0.00026 0.00047 -0.00621 -0.02119 0.00366 147 4PY -0.00072 0.00173 -0.00155 0.00477 0.00432 148 4PZ -0.00095 0.00061 0.00033 0.00006 0.00010 149 5S 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271 11 O 1S 1.08396 272 2S 0.90903 273 2PX 0.33724 274 2PY 0.35459 275 2PZ 0.27547 276 3S 1.02120 277 3PX 0.69225 278 3PY 0.72398 279 3PZ 0.58336 280 4S 0.90552 281 4PX 0.44162 282 4PY 0.48195 283 4PZ 0.46983 284 5S 0.03856 285 5PX 0.00535 286 5PY 0.00659 287 5PZ 0.00944 288 6D 0 0.00048 289 6D+1 0.00044 290 6D-1 0.00045 291 6D+2 0.00060 292 6D-2 0.00148 293 7D 0 0.00287 294 7D+1 0.00567 295 7D-1 0.00657 296 7D+2 0.00820 297 7D-2 0.00579 298 12 H 1S 0.27827 299 2S 0.50180 300 3S 0.07144 301 4PX 0.01620 302 4PY 0.00441 303 4PZ 0.00503 304 13 H 1S 0.27748 305 2S 0.50322 306 3S 0.05718 307 4PX 0.01076 308 4PY 0.01212 309 4PZ 0.00562 310 14 H 1S 0.27991 311 2S 0.52020 312 3S 0.06747 313 4PX 0.01721 314 4PY 0.00453 315 4PZ 0.00585 316 15 H 1S 0.27981 317 2S 0.52021 318 3S 0.06758 319 4PX 0.00411 320 4PY 0.01759 321 4PZ 0.00595 322 16 H 1S 0.27726 323 2S 0.50471 324 3S 0.05206 325 4PX 0.01281 326 4PY 0.00984 327 4PZ 0.00579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.502417 -1.475857 1.273343 -2.989737 0.290410 -4.927929 2 C -1.475857 6.586421 -0.253643 1.524958 -0.793112 0.304423 3 C 1.273343 -0.253643 6.685146 -1.679590 0.375109 -0.971645 4 C -2.989737 1.524958 -1.679590 11.219295 -2.108042 1.225328 5 C 0.290410 -0.793112 0.375109 -2.108042 10.300926 -3.132879 6 C -4.927929 0.304423 -0.971645 1.225328 -3.132879 15.470928 7 N -0.113214 0.008255 0.011677 0.081134 -0.182454 0.246308 8 O 0.174111 -0.014276 -0.005824 -0.030665 -0.089906 -0.149432 9 O -0.029675 0.083916 0.008717 -0.049276 0.113541 -0.176503 10 C 0.761476 -0.083718 0.143332 -0.856271 0.004197 -0.986441 11 O 0.038274 -0.008899 0.096967 -0.153875 -0.074004 -0.015373 12 H 0.012445 -0.003783 0.006201 -0.001584 -0.039446 -0.101479 13 H 0.002017 0.023831 -0.045408 0.404705 -0.042103 -0.005746 14 H 0.023621 -0.076293 0.435912 -0.068471 0.039556 -0.015851 15 H -0.050900 0.413709 -0.066235 0.006499 0.012221 0.025410 16 H 0.563458 -0.043417 0.030630 -0.013453 0.013254 -0.203374 7 8 9 10 11 12 1 C -0.113214 0.174111 -0.029675 0.761476 0.038274 0.012445 2 C 0.008255 -0.014276 0.083916 -0.083718 -0.008899 -0.003783 3 C 0.011677 -0.005824 0.008717 0.143332 0.096967 0.006201 4 C 0.081134 -0.030665 -0.049276 -0.856271 -0.153875 -0.001584 5 C -0.182454 -0.089906 0.113541 0.004197 -0.074004 -0.039446 6 C 0.246308 -0.149432 -0.176503 -0.986441 -0.015373 -0.101479 7 N 6.570507 0.247500 0.286992 -0.169977 -0.001850 0.031463 8 O 0.247500 7.953892 -0.038896 0.132597 0.001456 -0.022475 9 O 0.286992 -0.038896 7.880012 0.046344 -0.000210 0.000193 10 C -0.169977 0.132597 0.046344 5.953566 0.433408 0.465856 11 O -0.001850 0.001456 -0.000210 0.433408 8.106659 -0.058737 12 H 0.031463 -0.022475 0.000193 0.465856 -0.058737 0.587911 13 H 0.000241 0.000032 0.000085 0.002088 0.008574 0.000535 14 H 0.000386 -0.000018 -0.000005 0.002471 0.000094 0.000028 15 H -0.000715 0.000067 0.000119 0.001145 0.000003 -0.000003 16 H -0.001372 0.000094 0.005812 0.001261 0.000012 0.000030 13 14 15 16 1 C 0.002017 0.023621 -0.050900 0.563458 2 C 0.023831 -0.076293 0.413709 -0.043417 3 C -0.045408 0.435912 -0.066235 0.030630 4 C 0.404705 -0.068471 0.006499 -0.013453 5 C -0.042103 0.039556 0.012221 0.013254 6 C -0.005746 -0.015851 0.025410 -0.203374 7 N 0.000241 0.000386 -0.000715 -0.001372 8 O 0.000032 -0.000018 0.000067 0.000094 9 O 0.000085 -0.000005 0.000119 0.005812 10 C 0.002088 0.002471 0.001145 0.001261 11 O 0.008574 0.000094 0.000003 0.000012 12 H 0.000535 0.000028 -0.000003 0.000030 13 H 0.522666 -0.004893 -0.000299 0.000064 14 H -0.004893 0.564036 -0.005105 -0.000295 15 H -0.000299 -0.005105 0.564125 -0.004788 16 H 0.000064 -0.000295 -0.004788 0.514540 Mulliken charges: 1 1 C -0.054258 2 C -0.192516 3 C -0.044692 4 C -0.510956 5 C 1.312732 6 C -0.585745 7 N -0.014880 8 O -0.158258 9 O -0.131165 10 C 0.148664 11 O -0.372498 12 H 0.122847 13 H 0.133610 14 H 0.104826 15 H 0.104745 16 H 0.137543 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083285 2 C -0.087771 3 C 0.060135 4 C -0.377346 5 C 1.312732 6 C -0.585745 7 N -0.014880 8 O -0.158258 9 O -0.131165 10 C 0.271511 11 O -0.372498 Electronic spatial extent (au): = 1596.0697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9960 Y= -3.8072 Z= -0.4843 Tot= 4.8688 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0875 YY= -64.7842 ZZ= -63.5497 XY= -6.6610 XZ= -0.1836 YZ= -3.2978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9470 YY= 0.3563 ZZ= 1.5907 XY= -6.6610 XZ= -0.1836 YZ= -3.2978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.1892 YYY= -40.0964 ZZZ= 0.0442 XYY= -12.4017 XXY= -8.2212 XXZ= 1.0825 XZZ= -8.4422 YZZ= 7.3655 YYZ= -0.9843 XYZ= 3.1946 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1045.3280 YYYY= -965.6500 ZZZZ= -85.4330 XXXY= -18.0303 XXXZ= -4.0800 YYYX= -56.5915 YYYZ= -6.2834 ZZZX= -0.7505 ZZZY= 2.2161 XXYY= -334.7200 XXZZ= -192.0807 YYZZ= -173.8833 XXYZ= -11.1968 YYXZ= 1.0820 ZZXY= 7.7719 N-N= 5.726241762185D+02 E-N=-2.431566426945D+03 KE= 5.482368031483D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.182063 29.127714 2 O -19.181682 29.128050 3 O -19.143230 29.127971 4 O -14.575778 22.056551 5 O -10.283358 15.955152 6 O -10.268283 15.952849 7 O -10.232579 15.951679 8 O -10.224707 15.950777 9 O -10.222376 15.952517 10 O -10.220272 15.952122 11 O -10.218583 15.952788 12 O -1.257590 2.566005 13 O -1.084843 2.866948 14 O -1.074191 2.715278 15 O -0.920722 1.591488 16 O -0.835292 1.795966 17 O -0.808399 1.680382 18 O -0.733983 1.985623 19 O -0.683972 1.597872 20 O -0.632595 1.758304 21 O -0.617001 1.831305 22 O -0.577777 2.090738 23 O -0.564212 1.752625 24 O -0.543104 2.424951 25 O -0.533715 1.439606 26 O -0.510823 1.694252 27 O -0.487631 1.526602 28 O -0.476559 1.329008 29 O -0.462933 2.207434 30 O -0.437128 1.340742 31 O -0.418574 1.527815 32 O -0.401427 1.505648 33 O -0.400942 1.505263 34 O -0.342478 2.448872 35 O -0.338089 2.382530 36 O -0.330822 2.222426 37 O -0.302803 1.604754 38 O -0.302097 1.349027 39 O -0.283868 2.268766 40 V -0.120023 2.179378 41 V -0.088672 1.704638 42 V -0.041271 1.722705 43 V -0.010707 0.419779 44 V -0.008752 1.369069 45 V 0.012061 0.337300 46 V 0.014684 0.381333 47 V 0.033304 0.424128 48 V 0.038341 0.317828 49 V 0.041396 0.291245 50 V 0.045707 0.418246 51 V 0.064697 0.330265 52 V 0.071245 0.375887 53 V 0.072622 0.351533 54 V 0.080189 0.330792 55 V 0.097450 0.324055 56 V 0.099961 1.122745 57 V 0.107026 0.791337 58 V 0.117384 0.937379 59 V 0.120674 0.688834 60 V 0.124009 0.667839 61 V 0.129762 0.426789 62 V 0.134423 0.445581 63 V 0.138270 0.578874 64 V 0.152791 0.724057 65 V 0.157034 0.713193 66 V 0.169066 0.737634 67 V 0.171052 0.630985 68 V 0.173913 0.867664 69 V 0.177933 0.727862 70 V 0.182251 0.431294 71 V 0.187265 0.589768 72 V 0.196104 1.110343 73 V 0.200025 0.724919 74 V 0.205093 0.675096 75 V 0.208693 0.751214 76 V 0.214233 0.673671 77 V 0.217014 0.792425 78 V 0.221678 0.713582 79 V 0.240224 0.650025 80 V 0.241802 1.522406 81 V 0.249874 0.796701 82 V 0.251796 0.612828 83 V 0.262087 0.729341 84 V 0.263555 1.053499 85 V 0.272836 0.941197 86 V 0.282054 1.507513 87 V 0.286174 1.239492 88 V 0.288001 0.786526 89 V 0.294408 1.456015 90 V 0.300002 1.003872 91 V 0.309037 1.038203 92 V 0.316658 1.208314 93 V 0.326475 1.097213 94 V 0.336945 0.772202 95 V 0.346685 1.278152 96 V 0.355643 0.819069 97 V 0.371418 1.763138 98 V 0.384649 1.234513 99 V 0.397063 2.325611 100 V 0.422591 1.305122 101 V 0.429513 1.069634 102 V 0.453225 1.253402 103 V 0.459962 1.398501 104 V 0.475140 1.393250 105 V 0.479510 1.707901 106 V 0.489878 1.667865 107 V 0.498143 1.403555 108 V 0.503658 1.386085 109 V 0.510786 1.617286 110 V 0.525244 1.354127 111 V 0.538280 1.819426 112 V 0.552999 1.406102 113 V 0.564294 1.520598 114 V 0.578636 1.386316 115 V 0.586869 1.793530 116 V 0.597534 1.724928 117 V 0.605046 1.600214 118 V 0.608176 1.528985 119 V 0.615584 1.819659 120 V 0.618053 1.845484 121 V 0.629549 1.512914 122 V 0.649114 1.711915 123 V 0.668920 1.746935 124 V 0.673218 1.879459 125 V 0.682190 2.020233 126 V 0.693588 1.688849 127 V 0.698673 1.738261 128 V 0.723444 1.516011 129 V 0.734003 1.972834 130 V 0.748638 1.676975 131 V 0.762670 1.897608 132 V 0.770945 2.200069 133 V 0.774016 1.848641 134 V 0.785185 1.636089 135 V 0.791081 1.696133 136 V 0.795568 1.960245 137 V 0.811845 1.972068 138 V 0.840069 1.894504 139 V 0.847660 1.691736 140 V 0.850174 2.114053 141 V 0.874539 1.893028 142 V 0.895066 1.864136 143 V 0.905018 1.846739 144 V 0.940130 1.910303 145 V 0.959409 1.930204 146 V 0.982393 1.779073 147 V 0.986958 1.965793 148 V 0.995854 1.808315 149 V 1.024767 1.747069 150 V 1.039491 1.974500 151 V 1.056212 2.038121 152 V 1.076008 2.045875 153 V 1.084308 2.013204 154 V 1.091572 2.135117 155 V 1.117897 2.338103 156 V 1.120758 2.254706 157 V 1.131265 2.147352 158 V 1.138728 2.332714 159 V 1.159409 2.260831 160 V 1.164362 2.233050 161 V 1.168682 2.288242 162 V 1.195494 2.147778 163 V 1.203124 2.401599 164 V 1.215914 2.154170 165 V 1.230245 2.240926 166 V 1.246283 2.388559 167 V 1.256493 2.365541 168 V 1.268713 2.295418 169 V 1.288008 2.571217 170 V 1.296993 2.490725 171 V 1.308149 2.417985 172 V 1.315191 2.534397 173 V 1.345644 2.478760 174 V 1.352493 2.551767 175 V 1.376763 2.434801 176 V 1.402647 2.821295 177 V 1.448903 2.936024 178 V 1.460973 2.440953 179 V 1.492805 2.822127 180 V 1.508401 2.540709 181 V 1.516355 2.659274 182 V 1.533540 2.618989 183 V 1.558638 2.660592 184 V 1.587233 3.130903 185 V 1.596515 3.009171 186 V 1.601829 2.777716 187 V 1.627604 3.158495 188 V 1.636649 3.178791 189 V 1.650328 2.487718 190 V 1.670616 3.087356 191 V 1.690460 3.276241 192 V 1.717250 3.275593 193 V 1.727440 3.269317 194 V 1.756263 3.312687 195 V 1.782569 3.175756 196 V 1.807666 2.818612 197 V 1.820467 2.952707 198 V 1.830729 3.323034 199 V 1.885242 3.273846 200 V 1.914922 3.006041 201 V 1.928300 2.886789 202 V 1.957089 3.045355 203 V 1.995809 3.577767 204 V 2.059126 3.130199 205 V 2.084708 3.179537 206 V 2.149658 3.307571 207 V 2.155290 3.195173 208 V 2.180820 3.684664 209 V 2.226177 4.109859 210 V 2.276975 3.607882 211 V 2.330740 4.056033 212 V 2.384249 4.005928 213 V 2.440000 3.919498 214 V 2.483779 4.286040 215 V 2.523194 3.894343 216 V 2.542947 4.463273 217 V 2.583881 4.237233 218 V 2.594187 4.786440 219 V 2.613227 5.049814 220 V 2.623690 4.228408 221 V 2.649446 4.100730 222 V 2.651709 4.439559 223 V 2.688489 4.582706 224 V 2.721959 4.200337 225 V 2.730164 4.102065 226 V 2.761364 4.332098 227 V 2.784071 5.320158 228 V 2.813695 6.072945 229 V 2.823024 5.858207 230 V 2.856507 5.469712 231 V 2.890599 5.512302 232 V 2.914070 6.113097 233 V 2.919682 5.840185 234 V 3.010401 5.818852 235 V 3.072881 5.276908 236 V 3.079768 6.311538 237 V 3.098334 4.990629 238 V 3.105645 5.187544 239 V 3.125055 5.376348 240 V 3.158908 5.258573 241 V 3.205161 5.915168 242 V 3.219280 5.144839 243 V 3.250368 5.008176 244 V 3.264696 4.949474 245 V 3.289628 5.324548 246 V 3.306253 5.479751 247 V 3.333806 5.761109 248 V 3.349023 5.789209 249 V 3.380492 5.970325 250 V 3.412646 6.251339 251 V 3.426482 5.382447 252 V 3.442775 5.350389 253 V 3.444148 5.767809 254 V 3.470997 6.079515 255 V 3.505237 6.107349 256 V 3.526374 6.020778 257 V 3.545785 5.698441 258 V 3.558628 5.378900 259 V 3.572023 6.076428 260 V 3.589368 5.739668 261 V 3.594547 6.027125 262 V 3.605592 5.746176 263 V 3.637627 6.294741 264 V 3.680652 5.879322 265 V 3.701895 5.947770 266 V 3.732283 6.174939 267 V 3.750066 6.229583 268 V 3.753741 5.758020 269 V 3.812035 6.763931 270 V 3.829417 6.301473 271 V 3.853361 6.753056 272 V 3.888300 6.531729 273 V 3.907246 6.119379 274 V 3.931079 6.171764 275 V 3.959923 6.751795 276 V 4.006206 6.672406 277 V 4.013602 6.298423 278 V 4.099895 6.482329 279 V 4.189436 6.546618 280 V 4.302602 7.176146 281 V 4.391349 9.926641 282 V 4.535476 7.220240 283 V 4.576279 7.281318 284 V 4.640499 8.458447 285 V 4.752042 7.780205 286 V 4.814937 7.947331 287 V 4.828895 7.656361 288 V 4.862679 7.690735 289 V 4.993805 10.279321 290 V 5.014321 10.157438 291 V 5.037606 11.705513 292 V 5.044404 11.551131 293 V 5.055026 10.289434 294 V 5.102800 9.722704 295 V 5.224676 11.068696 296 V 5.280294 9.030474 297 V 5.403490 10.110641 298 V 5.421754 9.852018 299 V 5.942955 11.985995 300 V 6.005398 12.242271 301 V 6.298080 12.159074 302 V 6.728963 10.185462 303 V 6.767484 10.217118 304 V 6.786226 10.216364 305 V 6.792958 10.239384 306 V 6.809263 10.307427 307 V 6.845938 10.274693 308 V 6.918451 10.383369 309 V 6.969360 10.438266 310 V 7.007609 10.454987 311 V 7.022885 10.493360 312 V 7.138386 10.575890 313 V 7.192091 10.635484 314 V 7.227708 10.681418 315 V 7.236780 10.750897 316 V 7.253085 10.845568 317 V 23.625656 60.272425 318 V 23.923942 60.335848 319 V 23.976729 60.365225 320 V 24.038129 60.395895 321 V 24.084127 60.441161 322 V 24.116623 60.462888 323 V 24.197124 60.522065 324 V 35.552168 89.029862 325 V 49.922319 123.698445 326 V 49.965842 123.690076 327 V 50.005203 123.670040 Total kinetic energy from orbitals= 5.482368031483D+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: C7H5O3N 2-nitrobenzaldehyde isomer 2 Storage needed: 322215 in NPA, 428980 in NBO (********** available) GSVD: LWork= 53145 too small for GESVD, short by 52965 words or 52965 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99903 -10.07500 2 C 1 S Val( 2S) 0.95073 -0.21045 3 C 1 S Ryd( 4S) 0.00168 1.06624 4 C 1 S Ryd( 3S) 0.00009 1.03556 5 C 1 S Ryd( 5S) 0.00001 21.39135 6 C 1 px Val( 2p) 1.14561 -0.10450 7 C 1 px Ryd( 4p) 0.00592 1.14545 8 C 1 px Ryd( 3p) 0.00040 0.43325 9 C 1 px Ryd( 5p) 0.00013 3.48281 10 C 1 py Val( 2p) 1.11020 -0.10368 11 C 1 py Ryd( 4p) 0.00517 0.94272 12 C 1 py Ryd( 3p) 0.00037 0.41681 13 C 1 py Ryd( 5p) 0.00015 3.38903 14 C 1 pz Val( 2p) 0.95966 -0.15238 15 C 1 pz Ryd( 4p) 0.00105 0.50420 16 C 1 pz Ryd( 3p) 0.00036 0.29796 17 C 1 pz Ryd( 5p) 0.00004 2.76082 18 C 1 dxy Ryd( 3d) 0.00077 2.04413 19 C 1 dxy Ryd( 4d) 0.00077 3.68033 20 C 1 dxz Ryd( 3d) 0.00038 1.20081 21 C 1 dxz Ryd( 4d) 0.00012 3.11791 22 C 1 dyz Ryd( 3d) 0.00042 1.24170 23 C 1 dyz Ryd( 4d) 0.00010 3.15164 24 C 1 dx2y2 Ryd( 3d) 0.00087 2.03384 25 C 1 dx2y2 Ryd( 4d) 0.00039 3.62184 26 C 1 dz2 Ryd( 3d) 0.00169 1.72177 27 C 1 dz2 Ryd( 4d) 0.00005 3.40431 28 C 2 S Cor( 1S) 1.99916 -10.07580 29 C 2 S Val( 2S) 0.95440 -0.21132 30 C 2 S Ryd( 3S) 0.00110 1.33936 31 C 2 S Ryd( 4S) 0.00012 1.69528 32 C 2 S Ryd( 5S) 0.00001 20.39778 33 C 2 px Val( 2p) 1.05957 -0.09010 34 C 2 px Ryd( 4p) 0.00442 0.81777 35 C 2 px Ryd( 3p) 0.00047 0.48679 36 C 2 px Ryd( 5p) 0.00018 3.38707 37 C 2 py Val( 2p) 1.17204 -0.09861 38 C 2 py Ryd( 4p) 0.00646 1.07953 39 C 2 py Ryd( 3p) 0.00024 0.32972 40 C 2 py Ryd( 5p) 0.00006 3.41698 41 C 2 pz Val( 2p) 0.96658 -0.15098 42 C 2 pz Ryd( 4p) 0.00081 0.49284 43 C 2 pz Ryd( 3p) 0.00027 0.29721 44 C 2 pz Ryd( 5p) 0.00002 2.71628 45 C 2 dxy Ryd( 3d) 0.00085 2.04047 46 C 2 dxy Ryd( 4d) 0.00046 3.52369 47 C 2 dxz Ryd( 3d) 0.00023 1.38619 48 C 2 dxz Ryd( 4d) 0.00012 3.03491 49 C 2 dyz Ryd( 3d) 0.00042 1.27849 50 C 2 dyz Ryd( 4d) 0.00004 2.94306 51 C 2 dx2y2 Ryd( 3d) 0.00078 2.21059 52 C 2 dx2y2 Ryd( 4d) 0.00078 3.57139 53 C 2 dz2 Ryd( 3d) 0.00135 1.77447 54 C 2 dz2 Ryd( 4d) 0.00007 3.25450 55 C 3 S Cor( 1S) 1.99915 -10.07315 56 C 3 S Val( 2S) 0.95510 -0.20926 57 C 3 S Ryd( 3S) 0.00129 1.12067 58 C 3 S Ryd( 4S) 0.00009 1.65166 59 C 3 S Ryd( 5S) 0.00001 20.65002 60 C 3 px Val( 2p) 1.16860 -0.09603 61 C 3 px Ryd( 4p) 0.00659 1.07245 62 C 3 px Ryd( 3p) 0.00024 0.38409 63 C 3 px Ryd( 5p) 0.00006 3.42926 64 C 3 py Val( 2p) 1.06969 -0.08892 65 C 3 py Ryd( 4p) 0.00456 0.81347 66 C 3 py Ryd( 3p) 0.00039 0.47158 67 C 3 py Ryd( 5p) 0.00019 3.39101 68 C 3 pz Val( 2p) 0.96135 -0.14865 69 C 3 pz Ryd( 4p) 0.00072 0.49391 70 C 3 pz Ryd( 3p) 0.00025 0.31198 71 C 3 pz Ryd( 5p) 0.00003 2.69593 72 C 3 dxy Ryd( 3d) 0.00082 2.10093 73 C 3 dxy Ryd( 4d) 0.00050 3.48743 74 C 3 dxz Ryd( 3d) 0.00040 1.34127 75 C 3 dxz Ryd( 4d) 0.00004 2.88520 76 C 3 dyz Ryd( 3d) 0.00024 1.44542 77 C 3 dyz Ryd( 4d) 0.00011 2.97952 78 C 3 dx2y2 Ryd( 3d) 0.00077 2.20760 79 C 3 dx2y2 Ryd( 4d) 0.00072 3.53362 80 C 3 dz2 Ryd( 3d) 0.00131 1.82475 81 C 3 dz2 Ryd( 4d) 0.00008 3.20827 82 C 4 S Cor( 1S) 1.99907 -10.06960 83 C 4 S Val( 2S) 0.94794 -0.20073 84 C 4 S Ryd( 4S) 0.00140 1.25521 85 C 4 S Ryd( 3S) 0.00010 0.80448 86 C 4 S Ryd( 5S) 0.00001 21.36954 87 C 4 px Val( 2p) 1.11351 -0.08974 88 C 4 px Ryd( 4p) 0.00546 0.95747 89 C 4 px Ryd( 3p) 0.00039 0.44471 90 C 4 px Ryd( 5p) 0.00012 3.45652 91 C 4 py Val( 2p) 1.12566 -0.09139 92 C 4 py Ryd( 4p) 0.00585 1.12523 93 C 4 py Ryd( 3p) 0.00034 0.52307 94 C 4 py Ryd( 5p) 0.00013 3.52568 95 C 4 pz Val( 2p) 0.94029 -0.14546 96 C 4 pz Ryd( 4p) 0.00063 0.50693 97 C 4 pz Ryd( 3p) 0.00037 0.29418 98 C 4 pz Ryd( 5p) 0.00002 2.78660 99 C 4 dxy Ryd( 3d) 0.00070 2.17946 100 C 4 dxy Ryd( 4d) 0.00079 3.64322 101 C 4 dxz Ryd( 3d) 0.00036 1.35826 102 C 4 dxz Ryd( 4d) 0.00008 3.01795 103 C 4 dyz Ryd( 3d) 0.00037 1.34762 104 C 4 dyz Ryd( 4d) 0.00010 3.00180 105 C 4 dx2y2 Ryd( 3d) 0.00091 2.06774 106 C 4 dx2y2 Ryd( 4d) 0.00032 3.56210 107 C 4 dz2 Ryd( 3d) 0.00133 1.82407 108 C 4 dz2 Ryd( 4d) 0.00006 3.31275 109 C 5 S Cor( 1S) 1.99886 -10.08815 110 C 5 S Val( 2S) 0.91777 -0.19678 111 C 5 S Ryd( 4S) 0.00106 1.11199 112 C 5 S Ryd( 3S) 0.00013 0.75319 113 C 5 S Ryd( 5S) 0.00001 21.45664 114 C 5 px Val( 2p) 1.09717 -0.10847 115 C 5 px Ryd( 4p) 0.00432 1.33479 116 C 5 px Ryd( 3p) 0.00032 0.60707 117 C 5 px Ryd( 5p) 0.00017 3.55843 118 C 5 py Val( 2p) 1.09932 -0.11871 119 C 5 py Ryd( 4p) 0.00685 1.43411 120 C 5 py Ryd( 3p) 0.00012 0.68116 121 C 5 py Ryd( 5p) 0.00012 3.53901 122 C 5 pz Val( 2p) 1.00787 -0.15332 123 C 5 pz Ryd( 4p) 0.00090 0.58573 124 C 5 pz Ryd( 3p) 0.00028 0.38968 125 C 5 pz Ryd( 5p) 0.00004 2.79475 126 C 5 dxy Ryd( 3d) 0.00112 2.14053 127 C 5 dxy Ryd( 4d) 0.00073 3.72112 128 C 5 dxz Ryd( 3d) 0.00025 1.16008 129 C 5 dxz Ryd( 4d) 0.00023 3.38010 130 C 5 dyz Ryd( 3d) 0.00044 1.17683 131 C 5 dyz Ryd( 4d) 0.00011 3.41300 132 C 5 dx2y2 Ryd( 3d) 0.00085 2.35246 133 C 5 dx2y2 Ryd( 4d) 0.00074 3.70129 134 C 5 dz2 Ryd( 3d) 0.00131 1.99576 135 C 5 dz2 Ryd( 4d) 0.00006 3.54163 136 C 6 S Cor( 1S) 1.99869 -10.13015 137 C 6 S Val( 2S) 0.86861 -0.19992 138 C 6 S Ryd( 4S) 0.00067 1.19270 139 C 6 S Ryd( 3S) 0.00032 1.08050 140 C 6 S Ryd( 5S) 0.00002 20.62095 141 C 6 px Val( 2p) 0.86271 -0.10041 142 C 6 px Ryd( 4p) 0.00693 0.98875 143 C 6 px Ryd( 3p) 0.00021 0.52455 144 C 6 px Ryd( 5p) 0.00012 3.48181 145 C 6 py Val( 2p) 1.09019 -0.11724 146 C 6 py Ryd( 4p) 0.00607 1.35161 147 C 6 py Ryd( 3p) 0.00039 0.53913 148 C 6 py Ryd( 5p) 0.00017 3.38885 149 C 6 pz Val( 2p) 1.05014 -0.17284 150 C 6 pz Ryd( 4p) 0.00170 0.55887 151 C 6 pz Ryd( 3p) 0.00039 0.34608 152 C 6 pz Ryd( 5p) 0.00005 2.78633 153 C 6 dxy Ryd( 3d) 0.00078 2.22554 154 C 6 dxy Ryd( 4d) 0.00068 3.72584 155 C 6 dxz Ryd( 3d) 0.00046 1.19369 156 C 6 dxz Ryd( 4d) 0.00014 3.31417 157 C 6 dyz Ryd( 3d) 0.00042 1.19222 158 C 6 dyz Ryd( 4d) 0.00024 3.30655 159 C 6 dx2y2 Ryd( 3d) 0.00099 2.16243 160 C 6 dx2y2 Ryd( 4d) 0.00069 3.77344 161 C 6 dz2 Ryd( 3d) 0.00160 1.73033 162 C 6 dz2 Ryd( 4d) 0.00021 3.45349 163 N 7 S Cor( 1S) 1.99943 -14.42951 164 N 7 S Val( 2S) 1.09077 -0.55273 165 N 7 S Ryd( 4S) 0.00480 1.23240 166 N 7 S Ryd( 3S) 0.00052 0.81088 167 N 7 S Ryd( 5S) 0.00001 35.27332 168 N 7 px Val( 2p) 1.19001 -0.32530 169 N 7 px Ryd( 4p) 0.01098 0.95718 170 N 7 px Ryd( 3p) 0.00128 0.64083 171 N 7 px Ryd( 5p) 0.00005 4.29214 172 N 7 py Val( 2p) 1.04384 -0.30623 173 N 7 py Ryd( 4p) 0.01440 1.02874 174 N 7 py Ryd( 3p) 0.00033 0.60694 175 N 7 py Ryd( 5p) 0.00005 4.34974 176 N 7 pz Val( 2p) 1.12992 -0.33382 177 N 7 pz Ryd( 4p) 0.00461 0.72482 178 N 7 pz Ryd( 3p) 0.00034 0.54610 179 N 7 pz Ryd( 5p) 0.00005 3.83141 180 N 7 dxy Ryd( 3d) 0.00335 2.33897 181 N 7 dxy Ryd( 4d) 0.00016 4.89563 182 N 7 dxz Ryd( 3d) 0.00171 1.89737 183 N 7 dxz Ryd( 4d) 0.00003 4.52260 184 N 7 dyz Ryd( 3d) 0.00304 2.07022 185 N 7 dyz Ryd( 4d) 0.00008 4.57866 186 N 7 dx2y2 Ryd( 3d) 0.00400 2.27153 187 N 7 dx2y2 Ryd( 4d) 0.00009 4.85645 188 N 7 dz2 Ryd( 3d) 0.00284 1.92451 189 N 7 dz2 Ryd( 4d) 0.00007 4.54173 190 O 8 S Cor( 1S) 1.99979 -18.96901 191 O 8 S Val( 2S) 1.74975 -0.92930 192 O 8 S Ryd( 3S) 0.00114 1.36681 193 O 8 S Ryd( 4S) 0.00021 1.96566 194 O 8 S Ryd( 5S) 0.00000 49.39417 195 O 8 px Val( 2p) 1.85599 -0.31852 196 O 8 px Ryd( 3p) 0.00320 0.71763 197 O 8 px Ryd( 4p) 0.00019 0.96209 198 O 8 px Ryd( 5p) 0.00001 5.12555 199 O 8 py Val( 2p) 1.32335 -0.29242 200 O 8 py Ryd( 3p) 0.00161 0.64539 201 O 8 py Ryd( 4p) 0.00015 1.01348 202 O 8 py Ryd( 5p) 0.00005 5.26291 203 O 8 pz Val( 2p) 1.42425 -0.30372 204 O 8 pz Ryd( 3p) 0.00165 0.60730 205 O 8 pz Ryd( 4p) 0.00018 0.88547 206 O 8 pz Ryd( 5p) 0.00002 5.00987 207 O 8 dxy Ryd( 3d) 0.00308 1.93416 208 O 8 dxy Ryd( 4d) 0.00004 6.93569 209 O 8 dxz Ryd( 3d) 0.00121 1.68539 210 O 8 dxz Ryd( 4d) 0.00001 6.74856 211 O 8 dyz Ryd( 3d) 0.00357 1.97218 212 O 8 dyz Ryd( 4d) 0.00003 6.92137 213 O 8 dx2y2 Ryd( 3d) 0.00365 1.93693 214 O 8 dx2y2 Ryd( 4d) 0.00003 6.90630 215 O 8 dz2 Ryd( 3d) 0.00198 1.76628 216 O 8 dz2 Ryd( 4d) 0.00002 6.79879 217 O 9 S Cor( 1S) 1.99979 -18.96721 218 O 9 S Val( 2S) 1.74813 -0.92728 219 O 9 S Ryd( 3S) 0.00156 1.32209 220 O 9 S Ryd( 4S) 0.00016 1.94659 221 O 9 S Ryd( 5S) 0.00000 49.36807 222 O 9 px Val( 2p) 1.62949 -0.30514 223 O 9 px Ryd( 3p) 0.00210 0.70294 224 O 9 px Ryd( 4p) 0.00014 0.89447 225 O 9 px Ryd( 5p) 0.00003 5.15722 226 O 9 py Val( 2p) 1.53005 -0.30260 227 O 9 py Ryd( 3p) 0.00251 0.66658 228 O 9 py Ryd( 4p) 0.00014 1.01582 229 O 9 py Ryd( 5p) 0.00004 5.13590 230 O 9 pz Val( 2p) 1.44178 -0.30334 231 O 9 pz Ryd( 3p) 0.00165 0.59930 232 O 9 pz Ryd( 4p) 0.00017 0.90001 233 O 9 pz Ryd( 5p) 0.00002 4.95987 234 O 9 dxy Ryd( 3d) 0.00347 1.99366 235 O 9 dxy Ryd( 4d) 0.00002 6.91250 236 O 9 dxz Ryd( 3d) 0.00251 1.81446 237 O 9 dxz Ryd( 4d) 0.00002 6.81460 238 O 9 dyz Ryd( 3d) 0.00203 1.83471 239 O 9 dyz Ryd( 4d) 0.00002 6.81972 240 O 9 dx2y2 Ryd( 3d) 0.00333 1.92967 241 O 9 dx2y2 Ryd( 4d) 0.00004 6.93024 242 O 9 dz2 Ryd( 3d) 0.00178 1.77939 243 O 9 dz2 Ryd( 4d) 0.00002 6.78383 244 C 10 S Cor( 1S) 1.99937 -10.16045 245 C 10 S Val( 2S) 0.91926 -0.22311 246 C 10 S Ryd( 3S) 0.00867 0.96354 247 C 10 S Ryd( 4S) 0.00016 2.12754 248 C 10 S Ryd( 5S) 0.00002 20.39393 249 C 10 px Val( 2p) 0.95532 -0.08349 250 C 10 px Ryd( 4p) 0.00726 1.29813 251 C 10 px Ryd( 3p) 0.00040 0.71315 252 C 10 px Ryd( 5p) 0.00017 2.46264 253 C 10 py Val( 2p) 0.89906 -0.05674 254 C 10 py Ryd( 4p) 0.00906 1.20222 255 C 10 py Ryd( 3p) 0.00042 0.61794 256 C 10 py Ryd( 5p) 0.00014 2.17066 257 C 10 pz Val( 2p) 0.76000 -0.13833 258 C 10 pz Ryd( 4p) 0.00120 0.80567 259 C 10 pz Ryd( 3p) 0.00062 0.47132 260 C 10 pz Ryd( 5p) 0.00010 2.33190 261 C 10 dxy Ryd( 3d) 0.00112 2.68039 262 C 10 dxy Ryd( 4d) 0.00036 2.83124 263 C 10 dxz Ryd( 4d) 0.00101 2.26158 264 C 10 dxz Ryd( 3d) 0.00022 2.26037 265 C 10 dyz Ryd( 3d) 0.00081 2.28429 266 C 10 dyz Ryd( 4d) 0.00008 2.34182 267 C 10 dx2y2 Ryd( 3d) 0.00203 2.63916 268 C 10 dx2y2 Ryd( 4d) 0.00026 2.87791 269 C 10 dz2 Ryd( 3d) 0.00052 2.38940 270 C 10 dz2 Ryd( 4d) 0.00012 2.46288 271 O 11 S Cor( 1S) 1.99977 -18.88214 272 O 11 S Val( 2S) 1.70247 -0.91864 273 O 11 S Ryd( 3S) 0.00179 1.33410 274 O 11 S Ryd( 4S) 0.00012 1.54767 275 O 11 S Ryd( 5S) 0.00000 49.39993 276 O 11 px Val( 2p) 1.65961 -0.30720 277 O 11 px Ryd( 3p) 0.00199 0.63151 278 O 11 px Ryd( 4p) 0.00018 1.27138 279 O 11 px Ryd( 5p) 0.00006 5.15452 280 O 11 py Val( 2p) 1.73483 -0.30739 281 O 11 py Ryd( 3p) 0.00254 0.78540 282 O 11 py Ryd( 4p) 0.00007 1.20427 283 O 11 py Ryd( 5p) 0.00004 5.22587 284 O 11 pz Val( 2p) 1.40133 -0.27749 285 O 11 pz Ryd( 3p) 0.00091 0.50674 286 O 11 pz Ryd( 4p) 0.00004 1.07639 287 O 11 pz Ryd( 5p) 0.00002 4.92710 288 O 11 dxy Ryd( 3d) 0.00597 2.01166 289 O 11 dxy Ryd( 4d) 0.00001 6.97139 290 O 11 dxz Ryd( 3d) 0.00250 1.71751 291 O 11 dxz Ryd( 4d) 0.00002 6.87425 292 O 11 dyz Ryd( 3d) 0.00266 1.69263 293 O 11 dyz Ryd( 4d) 0.00000 6.84851 294 O 11 dx2y2 Ryd( 3d) 0.00473 1.84686 295 O 11 dx2y2 Ryd( 4d) 0.00008 7.04013 296 O 11 dz2 Ryd( 3d) 0.00220 1.74611 297 O 11 dz2 Ryd( 4d) 0.00001 6.85700 298 H 12 S Val( 1S) 0.85512 -0.02341 299 H 12 S Ryd( 2S) 0.00211 0.53776 300 H 12 S Ryd( 3S) 0.00022 2.18348 301 H 12 px Ryd( 2p) 0.00033 2.75350 302 H 12 py Ryd( 2p) 0.00016 2.47237 303 H 12 pz Ryd( 2p) 0.00013 2.04374 304 H 13 S Val( 1S) 0.76119 0.03452 305 H 13 S Ryd( 2S) 0.00120 1.36222 306 H 13 S Ryd( 3S) 0.00016 1.65099 307 H 13 px Ryd( 2p) 0.00022 2.75654 308 H 13 py Ryd( 2p) 0.00026 2.74435 309 H 13 pz Ryd( 2p) 0.00017 1.92491 310 H 14 S Val( 1S) 0.78208 0.01686 311 H 14 S Ryd( 2S) 0.00049 1.08208 312 H 14 S Ryd( 3S) 0.00016 1.92138 313 H 14 px Ryd( 2p) 0.00038 2.84448 314 H 14 py Ryd( 2p) 0.00008 2.55661 315 H 14 pz Ryd( 2p) 0.00019 1.88877 316 H 15 S Val( 1S) 0.78107 0.01536 317 H 15 S Ryd( 2S) 0.00038 1.02105 318 H 15 S Ryd( 3S) 0.00016 1.99593 319 H 15 px Ryd( 2p) 0.00006 2.54560 320 H 15 py Ryd( 2p) 0.00038 2.84449 321 H 15 pz Ryd( 2p) 0.00020 1.88627 322 H 16 S Val( 1S) 0.75517 0.02372 323 H 16 S Ryd( 2S) 0.00098 1.23004 324 H 16 S Ryd( 3S) 0.00016 1.68358 325 H 16 px Ryd( 2p) 0.00028 2.77099 326 H 16 py Ryd( 2p) 0.00018 2.71685 327 H 16 pz Ryd( 2p) 0.00017 1.93775 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom N 7 Population inversion found on atom C 10 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.18616 1.99903 4.16621 0.02092 6.18616 C 2 -0.17100 1.99916 4.15259 0.01925 6.17100 C 3 -0.17327 1.99915 4.15474 0.01938 6.17327 C 4 -0.14634 1.99907 4.12741 0.01986 6.14634 C 5 -0.14116 1.99886 4.12213 0.02017 6.14116 C 6 0.10641 1.99869 3.87166 0.02324 5.89359 N 7 0.49325 1.99943 4.45453 0.05279 6.50675 O 8 -0.37517 1.99979 6.35334 0.02203 8.37517 O 9 -0.37101 1.99979 6.34945 0.02177 8.37101 C 10 0.43225 1.99937 3.53364 0.03473 5.56775 O 11 -0.52397 1.99977 6.49824 0.02596 8.52397 H 12 0.14193 0.00000 0.85512 0.00295 0.85807 H 13 0.23680 0.00000 0.76119 0.00201 0.76320 H 14 0.21662 0.00000 0.78208 0.00130 0.78338 H 15 0.21776 0.00000 0.78107 0.00117 0.78224 H 16 0.24305 0.00000 0.75517 0.00178 0.75695 ======================================================================= * Total * 0.00000 21.99212 55.71856 0.28932 78.00000 Natural Population -------------------------------------------------------- Core 21.99212 ( 99.9642% of 22) Valence 55.71856 ( 99.4974% of 56) Natural Minimal Basis 77.71068 ( 99.6291% of 78) Natural Rydberg Basis 0.28932 ( 0.3709% of 78) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 2 [core]2S( 0.95)2p( 3.20)4p( 0.01) C 3 [core]2S( 0.96)2p( 3.20)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.18)4p( 0.01) C 5 [core]2S( 0.92)2p( 3.20)4p( 0.01) C 6 [core]2S( 0.87)2p( 3.00)4p( 0.01) N 7 [core]2S( 1.09)2p( 3.36)3d( 0.01)4p( 0.03) O 8 [core]2S( 1.75)2p( 4.60)3p( 0.01)3d( 0.01) O 9 [core]2S( 1.75)2p( 4.60)3p( 0.01)3d( 0.01) C 10 [core]2S( 0.92)2p( 2.61)3S( 0.01)4p( 0.02) O 11 [core]2S( 1.70)2p( 4.80)3p( 0.01)3d( 0.02) H 12 1S( 0.86) H 13 1S( 0.76) H 14 1S( 0.78) H 15 1S( 0.78) H 16 1S( 0.76) 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 72.85304 5.14696 11 20 0 8 11 6 0.49 2(2) 1.90 72.57463 5.42537 11 21 0 7 11 7 0.44 3(3) 1.90 72.57463 5.42537 11 21 0 7 11 7 0.44 4(4) 1.90 72.57463 5.42537 11 21 0 7 11 7 0.44 5(5) 1.90 72.57463 5.42537 11 21 0 7 11 7 0.44 6(6) 1.90 72.57463 5.42537 11 21 0 7 11 7 0.44 7(7) 1.90 72.57463 5.42537 11 21 0 7 11 7 0.44 8(8) 1.90 72.57463 5.42537 11 21 0 7 11 7 0.44 9(9) 1.90 72.57463 5.42537 11 21 0 7 11 7 0.44 10(1) 1.80 73.73748 4.26252 11 18 0 10 4 5 0.49 11(2) 1.80 73.73248 4.26752 11 18 0 10 4 5 0.51 12(3) 1.80 73.73748 4.26252 11 18 0 10 4 5 0.49 13(1) 1.70 73.73748 4.26252 11 18 0 10 4 5 0.49 14(2) 1.70 73.73248 4.26752 11 18 0 10 4 5 0.51 15(3) 1.70 73.73748 4.26252 11 18 0 10 4 5 0.49 16(1) 1.60 75.59568 2.40432 11 21 0 7 1 5 0.49 17(2) 1.60 75.59067 2.40933 11 21 0 7 1 5 0.51 18(3) 1.60 75.59568 2.40432 11 21 0 7 1 5 0.49 19(1) 1.50 75.59568 2.40432 11 21 0 7 1 5 0.49 20(2) 1.50 75.59067 2.40933 11 21 0 7 1 5 0.51 21(3) 1.50 75.59568 2.40432 11 21 0 7 1 5 0.49 22(1) 1.60 75.59568 2.40432 11 21 0 7 1 5 0.49 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 21.99214 ( 99.964% of 22) Valence Lewis 53.60355 ( 95.721% of 56) ================== ============================ Total Lewis 75.59568 ( 96.918% of 78) ----------------------------------------------------- Valence non-Lewis 2.22870 ( 2.857% of 78) Rydberg non-Lewis 0.17562 ( 0.225% of 78) ================== ============================ Total non-Lewis 2.40432 ( 3.082% of 78) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97534) BD ( 1) C 1 - C 2 ( 50.62%) 0.7115* C 1 s( 36.17%)p 1.76( 63.72%)d 0.00( 0.11%) -0.0001 0.6012 -0.0172 0.0026 0.0001 0.7565 -0.0008 -0.0119 0.0001 -0.2503 0.0436 -0.0018 0.0009 0.0138 -0.0022 -0.0002 0.0000 -0.0015 -0.0075 0.0013 0.0002 -0.0012 0.0003 0.0169 0.0091 -0.0253 0.0015 ( 49.38%) 0.7027* C 2 s( 35.30%)p 1.83( 64.59%)d 0.00( 0.11%) 0.0001 0.5941 -0.0099 -0.0002 0.0006 -0.7757 0.0282 0.0102 -0.0002 0.2030 0.0340 -0.0076 0.0019 -0.0273 -0.0015 0.0005 -0.0001 -0.0143 -0.0045 0.0015 0.0003 -0.0018 0.0007 0.0116 0.0104 -0.0256 0.0034 2. (1.62704) BD ( 2) C 1 - C 2 ( 49.72%) 0.7051* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0051 0.0019 -0.0005 0.0001 -0.0057 -0.0026 -0.0010 -0.0004 0.0502 0.0014 0.0009 0.0003 0.9983 0.0117 0.0156 0.0039 0.0012 0.0004 0.0151 0.0077 0.0126 -0.0028 -0.0016 0.0004 0.0004 0.0000 ( 50.28%) 0.7091* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0031 0.0001 0.0003 0.0001 -0.0193 -0.0003 -0.0005 -0.0002 0.0515 0.0019 0.0005 -0.0000 0.9980 0.0153 0.0163 0.0030 -0.0015 0.0001 -0.0104 -0.0050 0.0159 0.0019 -0.0010 0.0004 -0.0017 -0.0002 3. (1.97249) BD ( 1) C 1 - C 6 ( 48.83%) 0.6988* C 1 s( 34.40%)p 1.90( 65.46%)d 0.00( 0.14%) 0.0001 0.5864 -0.0117 -0.0034 0.0004 -0.2078 0.0296 0.0015 0.0014 0.7801 -0.0025 -0.0115 0.0021 -0.0433 -0.0006 0.0003 -0.0004 -0.0042 -0.0057 0.0004 0.0003 -0.0029 -0.0003 -0.0180 -0.0109 -0.0301 0.0034 ( 51.17%) 0.7154* C 6 s( 38.03%)p 1.63( 61.89%)d 0.00( 0.09%) -0.0001 0.6166 -0.0007 -0.0056 -0.0001 0.1446 0.0243 -0.0020 -0.0001 -0.7723 0.0092 0.0080 -0.0000 0.0267 -0.0007 -0.0006 0.0004 -0.0008 -0.0051 -0.0004 0.0009 -0.0018 -0.0003 -0.0124 -0.0121 -0.0228 0.0029 4. (1.97486) BD ( 1) C 1 - H 16 ( 62.17%) 0.7885* C 1 s( 29.28%)p 2.41( 70.68%)d 0.00( 0.04%) 0.0003 -0.5407 -0.0229 -0.0006 0.0004 0.6180 0.0120 0.0003 -0.0043 0.5693 0.0040 0.0046 -0.0008 -0.0223 -0.0022 -0.0007 -0.0002 -0.0109 -0.0117 0.0023 -0.0002 0.0016 -0.0002 -0.0022 -0.0022 0.0118 0.0024 ( 37.83%) 0.6151* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 -0.0009 -0.0174 -0.0125 -0.0002 5. (1.97973) BD ( 1) C 2 - C 3 ( 50.09%) 0.7077* C 2 s( 35.76%)p 1.79( 64.13%)d 0.00( 0.11%) 0.0000 0.5979 -0.0130 -0.0012 -0.0003 0.5973 -0.0411 -0.0057 -0.0013 0.5311 0.0175 -0.0114 0.0011 -0.0177 -0.0015 0.0005 -0.0001 0.0176 0.0103 -0.0003 -0.0006 -0.0023 0.0006 -0.0052 0.0022 -0.0253 0.0035 ( 49.91%) 0.7065* C 3 s( 35.49%)p 1.81( 64.39%)d 0.00( 0.11%) 0.0000 0.5956 -0.0139 -0.0007 -0.0003 -0.5611 -0.0150 0.0116 -0.0008 -0.5713 0.0422 0.0049 0.0017 0.0229 -0.0022 -0.0001 -0.0001 0.0175 0.0102 -0.0002 -0.0007 -0.0016 0.0004 0.0067 -0.0014 -0.0253 0.0042 6. (1.97916) BD ( 1) C 2 - H 15 ( 60.93%) 0.7806* C 2 s( 28.81%)p 2.47( 71.15%)d 0.00( 0.04%) 0.0004 -0.5364 -0.0186 -0.0012 0.0003 -0.1940 -0.0026 -0.0015 0.0005 0.8195 0.0165 0.0027 -0.0014 -0.0444 -0.0009 -0.0001 0.0000 0.0079 0.0042 -0.0004 -0.0003 0.0017 0.0009 0.0146 0.0093 0.0074 0.0038 ( 39.07%) 0.6250* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 -0.0010 0.0045 -0.0198 0.0011 7. (1.97940) BD ( 1) C 3 - C 4 ( 49.84%) 0.7059* C 3 s( 35.68%)p 1.80( 64.21%)d 0.00( 0.11%) 0.0001 0.5972 -0.0108 -0.0003 0.0005 -0.1640 -0.0357 0.0067 -0.0016 0.7818 -0.0259 -0.0109 -0.0001 -0.0433 0.0010 0.0007 0.0000 -0.0131 -0.0032 0.0013 -0.0001 -0.0034 -0.0002 -0.0131 -0.0100 -0.0251 0.0041 ( 50.16%) 0.7083* C 4 s( 36.15%)p 1.76( 63.74%)d 0.00( 0.10%) 0.0000 0.6009 -0.0198 -0.0004 -0.0002 0.2071 -0.0439 0.0011 -0.0007 -0.7682 0.0046 0.0109 -0.0000 0.0487 -0.0004 -0.0006 -0.0000 -0.0020 -0.0059 0.0003 0.0002 -0.0033 -0.0003 -0.0182 -0.0083 -0.0240 0.0033 8. (1.61974) BD ( 2) C 3 - C 4 ( 50.80%) 0.7127* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0006 -0.0005 -0.0007 -0.0003 -0.0119 0.0012 -0.0005 0.0000 0.0523 0.0008 0.0003 0.0002 0.9981 0.0162 0.0160 0.0037 -0.0006 -0.0006 -0.0161 -0.0007 0.0109 0.0045 -0.0006 0.0001 -0.0018 -0.0002 ( 49.20%) 0.7014* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 -0.0023 -0.0009 0.0004 0.0001 -0.0095 -0.0006 -0.0001 0.0002 0.0590 -0.0001 0.0004 -0.0001 0.9978 0.0087 0.0170 0.0027 -0.0011 0.0000 -0.0117 0.0029 -0.0165 -0.0055 0.0008 0.0003 0.0008 0.0010 9. (1.97929) BD ( 1) C 3 - H 14 ( 60.90%) 0.7804* C 3 s( 28.71%)p 2.48( 71.25%)d 0.00( 0.04%) -0.0004 0.5354 0.0203 0.0008 -0.0003 0.8096 0.0165 0.0032 -0.0013 -0.2372 -0.0051 -0.0011 0.0004 0.0218 0.0002 0.0000 -0.0001 -0.0087 -0.0055 0.0005 0.0006 -0.0000 0.0001 0.0138 0.0085 -0.0076 -0.0038 ( 39.10%) 0.6253* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0010 -0.0198 0.0055 -0.0005 10. (1.96865) BD ( 1) C 4 - C 5 ( 48.39%) 0.6956* C 4 s( 34.69%)p 1.88( 65.19%)d 0.00( 0.12%) 0.0001 0.5890 -0.0043 0.0002 0.0016 -0.7657 -0.0008 0.0134 -0.0027 0.2533 -0.0287 -0.0023 -0.0017 -0.0210 0.0019 0.0004 0.0004 -0.0044 -0.0080 0.0008 0.0004 -0.0017 0.0010 0.0183 0.0076 -0.0258 0.0033 ( 51.61%) 0.7184* C 5 s( 34.72%)p 1.88( 65.21%)d 0.00( 0.07%) -0.0001 0.5892 -0.0069 0.0016 -0.0003 0.7718 -0.0130 -0.0050 0.0017 -0.2359 -0.0160 0.0028 0.0002 0.0196 -0.0002 0.0005 -0.0002 -0.0088 -0.0080 -0.0002 0.0007 -0.0021 0.0007 0.0034 0.0131 -0.0194 -0.0022 11. (1.97619) BD ( 1) C 4 - H 13 ( 61.95%) 0.7871* C 4 s( 29.03%)p 2.44( 70.92%)d 0.00( 0.04%) -0.0004 0.5385 0.0191 0.0000 -0.0011 0.6073 0.0079 0.0039 -0.0009 0.5826 0.0112 -0.0011 -0.0033 -0.0274 -0.0024 -0.0003 -0.0001 0.0144 0.0104 -0.0015 -0.0006 -0.0026 0.0003 -0.0008 -0.0000 -0.0101 -0.0024 ( 38.05%) 0.6169* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0024 0.0007 -0.0134 -0.0161 0.0004 12. (1.97190) BD ( 1) C 5 - C 6 ( 49.80%) 0.7057* C 5 s( 34.59%)p 1.89( 65.31%)d 0.00( 0.09%) 0.0001 0.5881 -0.0058 -0.0004 0.0010 -0.6115 0.0085 0.0054 -0.0009 -0.5267 -0.0145 0.0055 -0.0004 0.0391 -0.0002 0.0000 0.0003 0.0138 0.0150 0.0010 -0.0011 -0.0018 0.0005 0.0016 0.0010 -0.0224 -0.0015 ( 50.20%) 0.7085* C 6 s( 38.57%)p 1.59( 61.36%)d 0.00( 0.06%) -0.0001 0.6211 0.0013 -0.0007 0.0003 0.5124 0.0131 -0.0067 -0.0004 0.5921 -0.0052 -0.0072 -0.0007 -0.0170 0.0008 0.0008 -0.0004 0.0101 0.0133 0.0004 -0.0006 -0.0015 0.0001 -0.0020 -0.0023 -0.0183 0.0006 13. (1.63620) BD ( 2) C 5 - C 6 ( 48.24%) 0.6946* C 5 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0084 -0.0028 0.0009 0.0003 -0.0047 0.0004 0.0020 0.0001 0.0889 -0.0002 0.0009 0.0003 0.9957 -0.0036 0.0131 0.0041 -0.0026 -0.0006 -0.0068 -0.0040 -0.0127 -0.0068 0.0017 -0.0003 -0.0050 0.0024 ( 51.76%) 0.7194* C 6 s( 0.01%)p99.99( 99.97%)d 1.20( 0.01%) 0.0000 -0.0107 0.0003 0.0006 0.0003 0.0129 0.0015 -0.0001 0.0005 0.0285 -0.0041 -0.0008 -0.0011 0.9993 0.0016 0.0133 0.0062 0.0015 0.0011 0.0068 0.0061 0.0054 0.0041 -0.0008 -0.0004 -0.0018 0.0005 14. (1.97921) BD ( 1) C 5 - C 10 ( 53.81%) 0.7335* C 5 s( 30.56%)p 2.27( 69.39%)d 0.00( 0.05%) -0.0001 0.5528 0.0069 -0.0005 -0.0009 -0.1721 -0.0004 0.0013 0.0011 0.8112 0.0075 -0.0034 -0.0041 -0.0781 0.0010 0.0008 0.0005 -0.0041 -0.0059 -0.0001 0.0007 -0.0069 -0.0014 -0.0090 -0.0119 -0.0146 -0.0012 ( 46.19%) 0.6796* C 10 s( 35.85%)p 1.79( 64.07%)d 0.00( 0.08%) 0.0003 0.5988 -0.0017 0.0043 0.0002 0.1364 0.0069 -0.0031 0.0004 -0.7790 -0.0043 0.0115 0.0005 0.1223 0.0039 -0.0019 0.0002 -0.0132 -0.0030 0.0001 0.0013 -0.0071 -0.0002 -0.0200 0.0036 -0.0112 -0.0007 15. (1.98728) BD ( 1) C 6 - N 7 ( 37.00%) 0.6083* C 6 s( 23.24%)p 3.30( 76.66%)d 0.00( 0.10%) -0.0002 0.4819 -0.0073 0.0095 -0.0001 -0.8457 0.0024 0.0000 0.0050 0.2266 0.0012 -0.0004 -0.0014 0.0096 -0.0015 0.0008 0.0002 -0.0109 -0.0081 -0.0026 -0.0004 -0.0014 0.0007 0.0196 0.0136 -0.0126 -0.0066 ( 63.00%) 0.7937* N 7 s( 35.76%)p 1.80( 64.18%)d 0.00( 0.06%) 0.0001 0.5965 0.0412 0.0001 0.0006 0.7771 0.0274 -0.0176 0.0002 -0.1877 -0.0058 0.0036 -0.0001 -0.0389 -0.0004 0.0006 -0.0000 -0.0107 -0.0004 -0.0029 0.0001 -0.0062 0.0001 0.0199 0.0009 -0.0081 -0.0007 16. (1.99352) BD ( 1) N 7 - O 8 ( 48.78%) 0.6984* N 7 s( 31.80%)p 2.14( 68.10%)d 0.00( 0.10%) 0.0001 0.5633 -0.0255 -0.0011 -0.0006 -0.2404 0.0339 -0.0051 0.0017 0.7376 -0.0395 -0.0042 -0.0019 0.2756 -0.0240 -0.0037 -0.0012 -0.0112 -0.0038 -0.0071 -0.0019 0.0113 0.0060 -0.0214 -0.0053 -0.0122 -0.0011 ( 51.22%) 0.7157* O 8 s( 24.05%)p 3.14( 75.53%)d 0.02( 0.43%) 0.0000 0.4899 -0.0210 -0.0060 -0.0001 0.2158 -0.0010 -0.0031 -0.0000 -0.6775 0.0288 0.0058 -0.0011 -0.4986 0.0158 0.0007 -0.0006 -0.0231 -0.0015 -0.0154 -0.0003 0.0454 0.0032 -0.0365 -0.0029 -0.0083 -0.0011 17. (1.99548) BD ( 1) N 7 - O 9 ( 48.91%) 0.6994* N 7 s( 32.13%)p 2.11( 67.78%)d 0.00( 0.10%) 0.0001 0.5662 -0.0260 -0.0012 -0.0006 -0.5778 0.0499 -0.0024 0.0026 -0.5561 0.0158 0.0038 0.0007 -0.1769 0.0221 0.0053 0.0016 0.0237 0.0071 0.0103 0.0039 0.0079 0.0036 -0.0011 0.0005 -0.0118 -0.0017 ( 51.09%) 0.7148* O 9 s( 24.52%)p 3.06( 75.06%)d 0.02( 0.42%) 0.0000 0.4946 -0.0234 0.0051 -0.0001 0.5491 -0.0171 -0.0076 0.0000 0.5062 -0.0257 -0.0055 0.0007 0.4377 -0.0153 -0.0015 0.0004 0.0455 0.0034 0.0322 0.0017 0.0291 0.0023 0.0009 -0.0001 -0.0133 -0.0013 18. (1.98563) BD ( 2) N 7 - O 9 ( 39.96%) 0.6321* N 7 s( 0.12%)p99.99( 99.66%)d 1.71( 0.21%) -0.0000 -0.0344 0.0069 -0.0017 0.0003 -0.0062 -0.0065 -0.0047 0.0001 -0.3284 -0.0250 -0.0066 -0.0032 0.9419 0.0248 0.0150 0.0045 0.0080 0.0003 -0.0234 -0.0018 -0.0199 0.0003 -0.0157 0.0010 -0.0293 0.0018 ( 60.04%) 0.7749* O 9 s( 0.40%)p99.99( 99.30%)d 0.75( 0.30%) -0.0000 -0.0634 0.0020 -0.0009 0.0000 -0.1307 0.0010 -0.0006 0.0005 -0.5210 0.0088 -0.0010 0.0012 0.8392 -0.0066 0.0100 -0.0011 -0.0260 -0.0004 0.0290 0.0000 0.0169 0.0005 0.0118 0.0008 0.0327 0.0008 19. (1.99584) BD ( 1) C 10 - O 11 ( 34.63%) 0.5885* C 10 s( 31.97%)p 2.12( 67.90%)d 0.00( 0.13%) 0.0000 0.5612 -0.0688 -0.0014 -0.0022 0.6027 -0.0324 -0.0070 -0.0007 0.5500 -0.0719 0.0009 0.0005 0.0836 -0.0101 -0.0038 0.0008 0.0267 -0.0103 0.0065 -0.0022 0.0056 -0.0045 0.0037 -0.0016 -0.0179 0.0012 ( 65.37%) 0.8085* O 11 s( 41.27%)p 1.41( 58.23%)d 0.01( 0.50%) 0.0000 0.6419 -0.0254 0.0012 -0.0002 -0.5064 0.0130 -0.0019 -0.0003 -0.5232 0.0065 0.0004 -0.0003 -0.2278 0.0039 -0.0011 -0.0000 0.0585 0.0024 0.0181 0.0008 0.0208 0.0007 -0.0011 0.0005 -0.0285 -0.0011 20. (1.97878) BD ( 2) C 10 - O 11 ( 33.44%) 0.5783* C 10 s( 0.31%)p99.99( 99.57%)d 0.39( 0.12%) 0.0000 0.0542 -0.0112 0.0015 -0.0003 -0.3066 -0.0152 -0.0091 -0.0032 0.1355 -0.0041 0.0018 0.0019 0.9390 0.0227 0.0245 0.0086 -0.0023 -0.0004 0.0223 -0.0033 0.0209 -0.0026 -0.0109 0.0013 0.0100 -0.0030 ( 66.56%) 0.8159* O 11 s( 0.26%)p99.99( 99.39%)d 1.30( 0.34%) 0.0000 0.0514 -0.0022 -0.0008 -0.0000 -0.3996 0.0063 0.0001 0.0010 0.0534 -0.0014 0.0001 -0.0002 0.9117 -0.0124 0.0016 -0.0030 0.0160 0.0002 -0.0314 -0.0008 -0.0383 -0.0005 0.0175 0.0007 -0.0208 -0.0004 21. (1.98606) BD ( 1) C 10 - H 12 ( 58.67%) 0.7660* C 10 s( 32.10%)p 2.11( 67.80%)d 0.00( 0.10%) 0.0002 -0.5652 -0.0393 0.0025 -0.0009 0.7189 0.0192 -0.0114 -0.0021 -0.2602 0.0088 -0.0010 0.0074 0.3046 0.0099 -0.0024 0.0004 0.0139 0.0028 -0.0173 -0.0062 0.0046 0.0008 -0.0204 -0.0002 0.0039 0.0027 ( 41.33%) 0.6428* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0075 -0.0013 -0.0171 0.0076 -0.0056 22. (1.99904) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 23. (1.99916) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0004 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 24. (1.99915) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 25. (1.99907) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 26. (1.99886) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 27. (1.99870) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 28. (1.99943) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 29. (1.99979) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0002 -0.0000 -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 0.0000 0.0000 0.0000 30. (1.99979) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 31. (1.99937) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 32. (1.99976) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 33. (1.97995) LP ( 1) O 8 s( 75.13%)p 0.33( 24.83%)d 0.00( 0.03%) -0.0003 0.8668 0.0071 0.0013 0.0000 -0.1712 -0.0006 -0.0032 -0.0004 0.4235 -0.0050 -0.0016 0.0011 0.1990 -0.0022 0.0010 0.0007 0.0093 -0.0002 0.0039 -0.0002 -0.0121 -0.0006 0.0084 0.0003 0.0053 0.0005 34. (1.89776) LP ( 2) O 8 s( 0.24%)p99.99( 99.56%)d 0.84( 0.20%) -0.0001 0.0487 -0.0061 0.0020 -0.0001 0.9583 0.0145 0.0005 -0.0003 0.1955 0.0031 -0.0029 -0.0008 0.1968 0.0061 0.0040 -0.0003 -0.0329 0.0016 -0.0151 0.0005 -0.0127 0.0014 0.0221 -0.0019 -0.0070 0.0001 35. (1.43624) LP ( 3) O 8 s( 0.59%)p99.99( 99.13%)d 0.48( 0.28%) 0.0000 0.0767 0.0005 -0.0024 0.0000 -0.0569 0.0027 0.0038 -0.0000 -0.5641 0.0046 0.0045 0.0012 0.8184 0.0047 0.0061 -0.0008 -0.0091 0.0004 0.0158 -0.0009 -0.0216 0.0005 -0.0285 0.0002 -0.0348 0.0004 36. (1.98146) LP ( 1) O 9 s( 75.03%)p 0.33( 24.94%)d 0.00( 0.03%) -0.0003 0.8661 0.0079 -0.0011 0.0000 -0.3459 0.0031 -0.0007 -0.0011 -0.3109 0.0049 0.0017 -0.0009 -0.1817 0.0025 0.0005 -0.0007 -0.0121 -0.0004 -0.0075 -0.0002 -0.0080 -0.0007 -0.0023 0.0003 0.0062 0.0005 37. (1.89743) LP ( 2) O 9 s( 0.07%)p99.99( 99.74%)d 2.95( 0.20%) -0.0001 0.0250 -0.0064 -0.0011 -0.0000 0.7468 0.0095 -0.0003 0.0004 -0.6096 -0.0106 0.0011 0.0011 -0.2602 -0.0067 -0.0025 0.0002 -0.0002 0.0007 0.0029 0.0006 -0.0182 0.0014 0.0395 -0.0023 -0.0079 0.0002 38. (1.98497) LP ( 1) O 11 s( 58.49%)p 0.71( 41.42%)d 0.00( 0.09%) -0.0004 0.7646 0.0139 -0.0007 0.0001 0.4531 -0.0026 -0.0013 0.0033 0.4381 -0.0002 0.0002 0.0034 0.1301 -0.0004 -0.0001 0.0010 -0.0238 -0.0002 -0.0085 -0.0003 -0.0066 0.0001 0.0009 -0.0002 0.0147 0.0004 39. (1.88393) LP ( 2) O 11 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.26%) 0.0001 0.0008 0.0003 0.0066 0.0001 0.6114 0.0101 0.0015 -0.0020 -0.7259 -0.0128 0.0032 -0.0002 0.3104 0.0065 0.0019 -0.0007 0.0014 0.0004 -0.0171 0.0011 -0.0046 0.0005 -0.0474 0.0027 -0.0071 0.0004 40. (0.00651) RY*( 1) C 1 s( 0.22%)p99.99( 90.37%)d42.41( 9.41%) 0.0000 -0.0195 0.0380 0.0120 0.0158 -0.0175 0.8273 0.0020 -0.0057 -0.0211 0.4640 -0.0345 0.0308 0.0028 -0.0247 0.0204 0.0018 0.1564 -0.2576 -0.0260 0.0212 -0.0138 0.0017 -0.0217 -0.0327 0.0193 0.0054 41. (0.00302) RY*( 2) C 1 s( 0.06%)p99.99( 96.75%)d54.96( 3.20%) -0.0000 -0.0116 0.0207 0.0031 0.0026 -0.0288 -0.4986 0.0142 0.0803 0.0234 0.8190 -0.1638 -0.0348 -0.0030 -0.0863 -0.0674 0.0031 0.0121 -0.0957 0.0614 -0.0174 0.0484 -0.0322 0.0413 -0.0632 0.0862 -0.0454 42. (0.00118) RY*( 3) C 1 s( 1.94%)p41.06( 79.52%)d 9.57( 18.54%) 0.0000 0.0043 0.1345 0.0345 0.0083 0.0031 0.0654 0.0235 -0.0327 -0.0008 -0.1005 0.0425 -0.0025 0.0081 -0.8461 -0.2362 -0.0748 -0.0400 0.0240 0.3195 -0.1848 0.2128 0.0268 0.0196 -0.0022 0.0155 -0.0184 43. (0.00092) RY*( 4) C 1 s( 55.72%)p 0.10( 5.47%)d 0.70( 38.81%) 0.0000 0.0045 0.7443 -0.0543 0.0153 0.0167 0.0903 0.0109 -0.0689 0.0074 0.1073 0.0238 -0.1213 -0.0029 0.1186 0.0174 0.0136 -0.5116 0.2627 0.0257 0.0353 -0.0800 -0.0343 -0.1856 0.0988 0.0439 -0.0408 44. (0.00054) RY*( 5) C 1 s( 1.46%)p39.73( 57.87%)d27.92( 40.67%) 0.0000 -0.0030 0.1194 0.0169 -0.0053 0.0078 0.0115 0.4856 -0.2823 -0.0065 -0.0812 -0.4139 0.2827 0.0016 0.0256 0.0656 -0.0151 -0.1455 -0.0507 -0.0634 -0.0433 0.0427 0.0476 0.3382 -0.4941 -0.1181 0.0215 45. (0.00041) RY*( 6) C 1 s( 1.82%)p 1.98( 3.61%)d51.93( 94.57%) 0.0000 0.0042 0.1112 0.0727 0.0234 0.0075 -0.0327 0.1462 0.0193 0.0018 -0.0730 -0.0048 -0.0034 -0.0087 0.0366 0.0456 -0.0658 0.2471 -0.0622 0.6010 0.3544 -0.4382 -0.4350 0.0178 -0.0740 0.0769 0.0323 46. (0.00035) RY*( 7) C 1 s( 12.07%)p 2.73( 33.00%)d 4.55( 54.93%) 0.0000 0.0040 0.3470 0.0178 -0.0040 0.0242 -0.1153 0.4491 0.1279 0.0024 -0.0932 -0.0014 -0.2978 0.0026 -0.0126 0.0166 0.0162 0.5317 -0.1584 -0.1932 -0.1324 0.0245 0.1781 -0.3819 -0.0287 -0.0743 0.0459 47. (0.00019) RY*( 8) C 1 s( 12.61%)p 4.23( 53.29%)d 2.71( 34.11%) 0.0000 -0.0146 0.2762 0.2170 -0.0497 0.0017 -0.0929 -0.4267 -0.2485 0.0016 -0.0923 -0.2790 0.2432 -0.0009 0.1661 -0.3255 0.0372 0.1608 -0.3441 0.0573 -0.0477 0.1553 -0.1120 -0.1033 0.1489 -0.3402 0.0774 48. (0.00016) RY*( 9) C 1 s( 8.05%)p 1.90( 15.29%)d 9.52( 76.66%) -0.0000 0.0318 0.2611 0.0869 0.0617 0.0080 -0.0394 -0.0821 -0.1581 0.0237 -0.0754 0.1972 0.1861 0.0012 0.1036 -0.1605 0.0572 0.2699 -0.0611 -0.1013 -0.0848 0.0150 0.0959 0.3267 0.0137 0.6908 -0.2811 49. (0.00008) RY*(10) C 1 s( 13.02%)p 5.22( 67.92%)d 1.46( 19.06%) 50. (0.00008) RY*(11) C 1 s( 43.43%)p 0.45( 19.63%)d 0.85( 36.94%) 51. (0.00006) RY*(12) C 1 s( 14.43%)p 1.53( 22.06%)d 4.40( 63.52%) 52. (0.00003) RY*(13) C 1 s( 5.73%)p 5.03( 28.82%)d11.42( 65.45%) 53. (0.00004) RY*(14) C 1 s( 2.17%)p29.55( 64.15%)d15.52( 33.68%) 54. (0.00000) RY*(15) C 1 s( 94.73%)p 0.03( 2.85%)d 0.03( 2.43%) 55. (0.00000) RY*(16) C 1 s( 0.16%)p87.32( 13.56%)d99.99( 86.28%) 56. (0.00001) RY*(17) C 1 s( 7.98%)p 5.17( 41.27%)d 6.36( 50.75%) 57. (0.00000) RY*(18) C 1 s( 2.02%)p 8.13( 16.45%)d40.29( 81.52%) 58. (0.00000) RY*(19) C 1 s( 0.01%)p 1.00( 97.70%)d 0.02( 2.29%) 59. (0.00001) RY*(20) C 1 s( 2.29%)p33.41( 76.41%)d 9.32( 21.30%) 60. (0.00001) RY*(21) C 1 s( 19.68%)p 0.61( 11.99%)d 3.47( 68.33%) 61. (0.00000) RY*(22) C 1 s( 0.55%)p 4.00( 2.21%)d99.99( 97.24%) 62. (0.00607) RY*( 1) C 2 s( 0.61%)p99.99( 88.11%)d18.63( 11.28%) 0.0000 -0.0209 0.0722 0.0156 0.0129 0.0074 -0.2247 0.0133 -0.0249 -0.0309 0.9066 -0.0569 0.0277 0.0006 -0.0542 0.0057 -0.0041 -0.0512 0.1284 -0.0024 -0.0074 -0.0013 0.0136 -0.1044 0.2763 0.0719 -0.0330 63. (0.00214) RY*( 2) C 2 s( 0.47%)p99.99( 99.17%)d 0.78( 0.36%) -0.0000 0.0016 0.0504 0.0375 0.0272 0.0457 0.9352 -0.0836 -0.2259 0.0109 0.2319 -0.0109 -0.0500 -0.0003 0.0219 -0.0011 0.0038 0.0460 -0.0360 -0.0056 0.0047 0.0029 -0.0035 0.0070 0.0002 0.0033 -0.0089 64. (0.00074) RY*( 3) C 2 s( 27.29%)p 1.10( 29.94%)d 1.57( 42.77%) -0.0000 0.0024 0.4990 -0.1532 0.0185 0.0017 -0.0701 0.4368 -0.1426 0.0061 0.0691 0.1143 -0.1053 0.0026 -0.2287 -0.0315 -0.0332 0.3526 -0.4381 -0.0140 0.0494 0.1422 -0.0459 0.2861 -0.0666 -0.0123 -0.0081 65. (0.00067) RY*( 4) C 2 s( 0.07%)p99.99( 70.86%)d99.99( 29.07%) -0.0000 -0.0006 0.0016 0.0256 0.0087 0.0008 -0.0396 0.2444 -0.0910 -0.0003 0.0333 0.0991 -0.0100 -0.0066 0.7758 0.1164 0.1116 0.1352 -0.2097 0.0942 -0.0295 -0.4272 0.1541 -0.0394 0.1030 0.0165 0.0015 66. (0.00061) RY*( 5) C 2 s( 20.11%)p 1.49( 29.90%)d 2.49( 49.99%) -0.0000 0.0063 0.4375 -0.0979 -0.0115 -0.0051 -0.0504 -0.4428 0.1599 0.0045 0.1146 -0.0511 -0.0655 -0.0024 0.2288 0.0375 0.0314 -0.0355 0.2445 0.0325 -0.0416 -0.1086 0.0274 0.4773 -0.4253 0.1064 -0.0596 67. (0.00036) RY*( 6) C 2 s( 0.32%)p 1.93( 0.62%)d99.99( 99.06%) -0.0000 0.0001 0.0558 -0.0012 0.0099 0.0003 -0.0024 0.0278 -0.0202 0.0019 -0.0183 -0.0192 -0.0129 -0.0096 0.0019 0.0553 0.0315 -0.0658 -0.0408 -0.7808 -0.5727 -0.1422 -0.1609 -0.0020 0.0297 -0.0043 0.0003 68. (0.00018) RY*( 7) C 2 s( 51.37%)p 0.33( 17.17%)d 0.61( 31.46%) -0.0000 -0.0036 0.6043 0.3791 -0.0686 -0.0012 0.0251 0.0895 0.0325 0.0184 -0.2036 -0.1521 -0.3094 -0.0011 0.0239 -0.0100 0.0254 -0.2298 0.2388 0.0528 0.0326 -0.0091 0.0212 -0.2179 0.3383 -0.1840 0.0678 69. (0.00013) RY*( 8) C 2 s( 47.06%)p 0.05( 2.16%)d 1.08( 50.78%) 0.0000 -0.0103 -0.2748 0.6284 -0.0111 -0.0002 -0.0397 -0.0392 0.0341 -0.0248 0.0486 -0.0663 -0.0721 0.0022 -0.0604 0.0258 -0.0206 0.4151 0.0772 -0.0006 -0.0711 -0.0294 0.0169 0.4764 0.1199 -0.2863 -0.0012 70. (0.00010) RY*( 9) C 2 s( 9.29%)p 2.69( 24.99%)d 7.07( 65.71%) 71. (0.00007) RY*(10) C 2 s( 0.21%)p99.99( 24.92%)d99.99( 74.87%) 72. (0.00005) RY*(11) C 2 s( 2.83%)p23.94( 67.66%)d10.44( 29.51%) 73. (0.00001) RY*(12) C 2 s( 6.91%)p11.69( 80.80%)d 1.78( 12.28%) 74. (0.00001) RY*(13) C 2 s( 20.57%)p 1.50( 30.93%)d 2.36( 48.50%) 75. (0.00001) RY*(14) C 2 s( 0.82%)p45.32( 37.19%)d75.53( 61.99%) 76. (0.00002) RY*(15) C 2 s( 12.96%)p 1.73( 22.43%)d 4.98( 64.61%) 77. (0.00001) RY*(16) C 2 s( 0.58%)p99.99( 66.14%)d57.53( 33.29%) 78. (0.00000) RY*(17) C 2 s( 0.02%)p99.99( 9.52%)d99.99( 90.47%) 79. (0.00000) RY*(18) C 2 s( 0.03%)p99.99( 4.28%)d99.99( 95.69%) 80. (0.00000) RY*(19) C 2 s( 98.19%)p 0.01( 0.78%)d 0.01( 1.03%) 81. (0.00000) RY*(20) C 2 s( 0.06%)p99.99( 94.32%)d93.65( 5.62%) 82. (0.00000) RY*(21) C 2 s( 0.01%)p 1.00( 95.95%)d 0.04( 4.05%) 83. (0.00000) RY*(22) C 2 s( 0.35%)p 6.72( 2.35%)d99.99( 97.30%) 84. (0.00609) RY*( 1) C 3 s( 0.30%)p99.99( 90.04%)d32.72( 9.66%) 0.0000 -0.0211 0.0423 -0.0260 0.0065 0.0322 -0.9091 0.0624 -0.0295 -0.0102 0.2571 -0.0323 0.0256 0.0023 -0.0151 0.0001 0.0001 -0.0290 0.1468 -0.0006 -0.0098 0.0106 -0.0197 0.0735 -0.2532 0.0584 -0.0270 85. (0.00223) RY*( 2) C 3 s( 0.02%)p99.99( 99.48%)d22.27( 0.50%) 0.0000 0.0000 -0.0040 0.0000 0.0144 -0.0136 -0.2674 0.0124 0.0620 -0.0450 -0.9288 0.0430 0.2259 0.0027 0.0367 -0.0014 -0.0136 0.0516 -0.0408 -0.0014 0.0003 -0.0032 0.0012 0.0107 -0.0044 -0.0194 0.0112 86. (0.00085) RY*( 3) C 3 s( 48.51%)p 0.14( 6.89%)d 0.92( 44.59%) -0.0000 0.0058 0.6932 -0.0629 0.0257 -0.0112 -0.0978 -0.0961 0.1481 0.0019 0.0719 -0.1341 0.0693 -0.0006 0.0024 0.0082 0.0051 0.3510 -0.3375 -0.0150 0.0267 0.0007 0.0180 -0.4057 0.1902 0.0472 -0.0672 87. (0.00062) RY*( 4) C 3 s( 1.57%)p30.30( 47.50%)d32.49( 50.93%) 0.0000 0.0028 0.1240 -0.0139 -0.0104 0.0000 -0.0835 0.1411 -0.0168 0.0015 -0.0251 0.5751 -0.2065 -0.0024 0.2659 0.0024 0.0558 -0.1619 0.4261 0.1280 -0.0542 -0.0269 0.0435 -0.3294 0.4074 0.0539 -0.0473 88. (0.00058) RY*( 5) C 3 s( 0.44%)p99.99( 69.11%)d70.00( 30.46%) -0.0000 0.0004 0.0656 0.0068 0.0004 -0.0010 -0.0187 0.0521 0.0013 0.0012 -0.0468 0.1661 -0.0786 0.0085 -0.7884 -0.1282 -0.1182 -0.0856 0.1438 -0.4640 0.1333 -0.0004 -0.1318 -0.0961 0.1299 -0.0043 0.0077 89. (0.00034) RY*( 6) C 3 s( 0.11%)p11.60( 1.31%)d99.99( 98.58%) -0.0000 -0.0003 0.0244 0.0179 0.0146 -0.0004 0.0080 0.0142 0.0082 0.0007 0.0098 -0.0094 0.0167 0.0094 0.0924 -0.0584 -0.0167 0.0176 -0.0201 -0.0718 -0.2356 -0.7996 -0.5265 0.0434 0.0096 0.0634 0.0438 90. (0.00019) RY*( 7) C 3 s( 43.04%)p 0.41( 17.86%)d 0.91( 39.10%) -0.0000 -0.0112 0.4846 0.4406 -0.0372 -0.0099 0.1444 0.2928 0.2302 -0.0005 -0.0623 -0.0301 -0.1135 0.0006 -0.0055 0.0340 0.0065 -0.1634 0.2424 0.0619 -0.0370 -0.0276 0.0501 0.1255 -0.4042 -0.3231 0.1164 91. (0.00012) RY*( 8) C 3 s( 42.60%)p 0.08( 3.41%)d 1.27( 53.99%) 0.0000 -0.0132 -0.3808 0.5245 0.0756 0.0290 -0.0658 -0.0406 -0.0819 -0.0017 0.0688 0.0041 0.1159 -0.0010 0.0337 -0.0327 0.0129 0.4296 0.0735 -0.0661 0.0171 0.0082 -0.0627 -0.4529 -0.0200 -0.3631 0.0632 92. (0.00006) RY*( 9) C 3 s( 8.23%)p 1.52( 12.48%)d 9.63( 79.29%) 93. (0.00004) RY*(10) C 3 s( 6.66%)p 4.40( 29.28%)d 9.62( 64.07%) 94. (0.00003) RY*(11) C 3 s( 6.19%)p13.16( 81.49%)d 1.99( 12.31%) 95. (0.00002) RY*(12) C 3 s( 13.25%)p 3.85( 51.06%)d 2.69( 35.69%) 96. (0.00002) RY*(13) C 3 s( 1.21%)p16.76( 20.29%)d64.82( 78.50%) 97. (0.00000) RY*(14) C 3 s( 14.05%)p 3.84( 53.99%)d 2.28( 31.96%) 98. (0.00000) RY*(15) C 3 s( 0.12%)p99.99( 16.85%)d99.99( 83.03%) 99. (0.00000) RY*(16) C 3 s( 0.04%)p21.43( 0.84%)d99.99( 99.12%) 100. (0.00000) RY*(17) C 3 s( 91.52%)p 0.05( 4.56%)d 0.04( 3.92%) 101. (0.00000) RY*(18) C 3 s( 0.04%)p99.99( 96.89%)d81.57( 3.08%) 102. (0.00000) RY*(19) C 3 s( 0.04%)p99.99( 89.71%)d99.99( 10.25%) 103. (0.00000) RY*(20) C 3 s( 19.22%)p 1.66( 31.87%)d 2.54( 48.91%) 104. (0.00000) RY*(21) C 3 s( 1.09%)p65.07( 71.01%)d25.57( 27.90%) 105. (0.00000) RY*(22) C 3 s( 1.87%)p 2.29( 4.29%)d50.05( 93.84%) 106. (0.00641) RY*( 1) C 4 s( 0.14%)p99.99( 92.70%)d49.94( 7.15%) 0.0000 -0.0186 -0.0075 0.0308 0.0090 0.0246 -0.5188 0.0315 -0.0302 0.0178 -0.8089 -0.0164 -0.0006 -0.0014 0.0162 -0.0125 -0.0053 0.0553 -0.2587 -0.0013 0.0152 -0.0157 0.0062 -0.0055 0.0002 0.0307 -0.0081 107. (0.00320) RY*( 2) C 4 s( 1.20%)p79.73( 95.45%)d 2.80( 3.36%) -0.0000 -0.0121 0.1066 -0.0046 0.0210 -0.0190 -0.7852 0.1544 0.0412 0.0275 0.5493 -0.0088 -0.0605 -0.0027 0.0605 0.0433 0.0164 0.0870 -0.1031 -0.0017 0.0100 0.0543 -0.0183 0.0087 0.0669 0.0746 -0.0430 108. (0.00079) RY*( 3) C 4 s( 53.11%)p 0.28( 14.82%)d 0.60( 32.07%) -0.0000 0.0077 0.7282 0.0111 0.0267 -0.0008 -0.0093 0.0493 -0.0028 -0.0178 -0.1061 -0.0714 0.1751 0.0009 0.3008 0.0840 0.0286 -0.4459 0.2540 0.1391 -0.0409 0.1477 -0.0750 -0.0109 0.0490 0.0566 -0.0563 109. (0.00071) RY*( 4) C 4 s( 6.47%)p 9.68( 62.57%)d 4.79( 30.97%) -0.0000 0.0008 0.2511 -0.0400 -0.0011 -0.0040 -0.1121 -0.0453 0.0666 -0.0040 -0.0042 -0.0971 -0.0231 0.0019 -0.7488 -0.1771 -0.0678 -0.2585 0.1591 -0.2524 0.0682 -0.3373 0.1481 0.0936 -0.0445 0.0470 -0.0227 110. (0.00058) RY*( 5) C 4 s( 4.40%)p10.61( 46.69%)d11.11( 48.91%) -0.0000 0.0012 0.1925 0.0833 -0.0046 0.0000 0.1716 0.3369 -0.2547 -0.0162 0.0221 -0.3871 0.2871 0.0020 -0.1564 0.0308 -0.0267 0.3043 -0.2542 -0.0910 0.0018 0.0042 0.0429 -0.2636 0.5017 -0.0072 -0.0223 111. (0.00036) RY*( 6) C 4 s( 1.03%)p 2.37( 2.44%)d93.96( 96.54%) -0.0000 0.0005 0.0367 0.0935 0.0138 -0.0011 0.0062 -0.0425 -0.0099 -0.0021 0.0291 -0.0371 0.0251 -0.0075 0.0907 -0.0767 -0.0735 0.0779 -0.0116 0.4606 0.4416 -0.6142 -0.4051 0.0272 0.0627 0.0587 0.0507 112. (0.00031) RY*( 7) C 4 s( 14.13%)p 1.07( 15.06%)d 5.01( 70.81%) -0.0000 0.0125 0.3562 -0.1123 0.0406 -0.0006 0.1369 -0.1529 0.0787 -0.0263 0.0029 -0.1867 -0.1228 0.0043 -0.1496 0.1705 -0.0130 0.4442 -0.2515 0.1208 -0.0763 0.1698 -0.1204 0.5343 -0.2393 0.1943 -0.0576 113. (0.00020) RY*( 8) C 4 s( 6.87%)p 9.59( 65.82%)d 3.98( 27.32%) -0.0000 0.0038 0.2345 -0.0969 0.0652 -0.0099 0.0764 0.1763 -0.3213 -0.0026 0.0175 0.6807 0.2116 -0.0033 0.0475 -0.0844 0.0087 0.2131 -0.1068 -0.2232 0.1256 -0.1370 0.0781 -0.0726 -0.2283 0.2219 -0.1387 114. (0.00015) RY*( 9) C 4 s( 15.03%)p 1.98( 29.75%)d 3.68( 55.23%) 0.0000 -0.0186 0.0498 0.3782 -0.0665 0.0177 0.0949 0.4794 0.2081 -0.0045 0.0378 0.0749 0.0382 -0.0033 0.0733 -0.0013 0.0342 -0.1832 -0.3237 -0.1203 0.0889 -0.0826 0.0543 0.3755 -0.1553 -0.4504 0.1176 115. (0.00009) RY*(10) C 4 s( 13.83%)p 3.87( 53.58%)d 2.36( 32.59%) 116. (0.00008) RY*(11) C 4 s( 52.16%)p 0.24( 12.39%)d 0.68( 35.45%) 117. (0.00006) RY*(12) C 4 s( 6.52%)p 9.41( 61.40%)d 4.92( 32.08%) 118. (0.00004) RY*(13) C 4 s( 7.40%)p 4.12( 30.53%)d 8.39( 62.07%) 119. (0.00001) RY*(14) C 4 s( 9.03%)p 1.60( 14.41%)d 8.48( 76.57%) 120. (0.00001) RY*(15) C 4 s( 7.14%)p11.97( 85.49%)d 1.03( 7.37%) 121. (0.00001) RY*(16) C 4 s( 6.47%)p 3.70( 23.92%)d10.76( 69.61%) 122. (0.00000) RY*(17) C 4 s( 90.77%)p 0.04( 3.93%)d 0.06( 5.29%) 123. (0.00000) RY*(18) C 4 s( 0.76%)p59.63( 45.11%)d71.57( 54.13%) 124. (0.00000) RY*(19) C 4 s( 0.09%)p99.99( 97.08%)d30.24( 2.83%) 125. (0.00001) RY*(20) C 4 s( 1.56%)p22.95( 35.82%)d40.11( 62.62%) 126. (0.00000) RY*(21) C 4 s( 0.62%)p17.46( 10.91%)d99.99( 88.47%) 127. (0.00000) RY*(22) C 4 s( 1.39%)p 0.24( 0.33%)d70.49( 98.28%) 128. (0.00711) RY*( 1) C 5 s( 1.37%)p66.83( 91.77%)d 5.00( 6.86%) 0.0000 -0.0114 0.1124 0.0251 0.0181 -0.0047 -0.0220 0.0034 -0.0102 0.0176 -0.9555 0.0056 -0.0334 -0.0009 -0.0494 -0.0131 0.0033 -0.0649 0.1574 0.0026 -0.0173 -0.0122 0.0266 -0.1013 0.1505 0.0687 -0.0285 129. (0.00454) RY*( 2) C 5 s( 0.16%)p99.99( 91.32%)d52.53( 8.52%) 0.0000 0.0021 0.0342 0.0211 0.0003 0.0137 0.9449 -0.0291 -0.0463 0.0020 -0.0157 -0.0239 -0.0065 0.0012 0.1274 -0.0067 0.0055 0.1499 -0.1147 0.0594 -0.0007 0.0222 -0.0361 -0.1566 0.1396 -0.0075 0.0126 130. (0.00116) RY*( 3) C 5 s( 40.99%)p 0.70( 28.84%)d 0.74( 30.16%) -0.0000 0.0064 0.6398 -0.0230 -0.0002 -0.0035 0.0217 -0.0017 -0.0292 -0.0109 0.1010 -0.0855 -0.0193 0.0024 0.5138 0.0420 0.0574 -0.4938 0.1374 -0.1045 0.0889 -0.0134 0.0197 0.1141 0.0414 0.0659 0.0224 131. (0.00103) RY*( 4) C 5 s( 9.64%)p 5.21( 50.26%)d 4.16( 40.09%) -0.0000 -0.0011 0.2940 -0.0995 0.0095 0.0047 0.2140 0.0980 -0.1104 -0.0029 0.0164 -0.0794 0.0526 -0.0060 -0.6314 -0.1613 -0.0314 -0.1877 0.0796 -0.0749 -0.2480 -0.2893 0.0103 0.4081 -0.1678 -0.1033 0.0557 132. (0.00078) RY*( 5) C 5 s( 8.47%)p 1.15( 9.75%)d 9.65( 81.78%) 0.0000 0.0046 0.2727 0.1014 0.0076 0.0058 -0.0297 -0.0074 -0.0507 0.0051 -0.1446 -0.0862 0.1690 0.0046 0.1693 0.0817 -0.0406 0.5735 -0.1803 0.0405 0.1036 0.2383 0.0020 0.5546 -0.2558 0.0750 -0.0924 133. (0.00060) RY*( 6) C 5 s( 24.26%)p 1.54( 37.26%)d 1.59( 38.48%) -0.0000 0.0100 0.4830 0.0958 0.0035 -0.0084 -0.1167 -0.3793 0.2714 -0.0111 0.0940 -0.0461 0.0278 0.0038 -0.3395 0.1024 -0.0613 0.1161 -0.3657 0.0504 -0.0773 0.0320 0.0912 -0.3485 0.1902 0.2355 -0.0810 134. (0.00047) RY*( 7) C 5 s( 3.26%)p 0.99( 3.24%)d28.71( 93.51%) 0.0000 0.0051 -0.0841 0.1591 0.0124 -0.0003 -0.0066 -0.0300 0.0335 -0.0015 -0.0191 -0.0083 -0.0073 -0.0082 0.1545 0.0193 0.0742 0.0793 -0.0678 -0.6937 -0.5716 -0.0106 -0.2885 -0.0183 -0.0310 0.1748 -0.0315 135. (0.00031) RY*( 8) C 5 s( 3.25%)p13.77( 44.70%)d16.03( 52.05%) 0.0000 0.0061 0.1152 0.1356 -0.0278 0.0026 -0.0024 0.4933 -0.2344 0.0060 0.1170 0.1693 -0.1402 0.0039 -0.1909 0.2094 -0.0798 -0.0263 0.1326 0.0387 -0.2153 0.5567 0.1570 -0.0080 0.2965 0.0873 -0.1554 136. (0.00025) RY*( 9) C 5 s( 12.92%)p 1.65( 21.26%)d 5.09( 65.82%) 0.0000 0.0217 -0.2316 0.2682 0.0561 -0.0035 0.0752 -0.2536 -0.2591 -0.0011 0.0509 -0.0652 -0.2461 0.0019 -0.0811 0.0359 -0.0146 -0.1574 0.0991 0.0539 0.1819 -0.1334 0.0483 0.2201 -0.0070 0.6887 -0.2112 137. (0.00022) RY*(10) C 5 s( 2.52%)p14.88( 37.55%)d23.74( 59.93%) 0.0000 0.0084 0.1333 -0.0797 -0.0326 0.0068 -0.0759 0.5241 0.2224 -0.0003 0.0820 -0.0783 -0.0119 -0.0017 0.0668 -0.1619 0.0438 0.3056 0.1289 0.1799 0.0226 -0.4242 -0.3002 -0.0486 0.2587 0.3404 -0.0348 138. (0.00014) RY*(11) C 5 s( 30.18%)p 0.91( 27.51%)d 1.40( 42.31%) -0.0000 -0.0136 0.1868 0.5067 -0.0999 0.0036 -0.0948 -0.1496 -0.4562 0.0026 0.0688 0.1269 -0.0490 -0.0069 -0.0428 0.0845 0.0575 0.2294 0.1985 -0.0369 0.1405 -0.2822 -0.2222 -0.1191 0.1717 -0.3705 0.0006 139. (0.00011) RY*(12) C 5 s( 3.51%)p 6.50( 22.84%)d20.96( 73.64%) -0.0000 0.0088 0.0917 0.1594 0.0352 0.0158 0.0558 0.0818 -0.0430 -0.0058 0.0502 -0.0577 0.4473 0.0055 -0.0337 -0.0796 -0.0555 0.0735 0.4419 0.0046 -0.0175 0.0646 0.1451 -0.4288 -0.5331 0.1972 -0.0571 140. (0.00007) RY*(13) C 5 s( 2.53%)p16.29( 41.18%)d22.26( 56.29%) 141. (0.00005) RY*(14) C 5 s( 39.82%)p 1.10( 43.89%)d 0.41( 16.29%) 142. (0.00004) RY*(15) C 5 s( 9.08%)p 5.93( 53.90%)d 4.08( 37.02%) 143. (0.00004) RY*(16) C 5 s( 5.64%)p12.88( 72.64%)d 3.85( 21.72%) 144. (0.00001) RY*(17) C 5 s( 92.57%)p 0.07( 6.66%)d 0.01( 0.77%) 145. (0.00001) RY*(18) C 5 s( 0.96%)p 9.80( 9.42%)d93.27( 89.62%) 146. (0.00000) RY*(19) C 5 s( 1.57%)p58.49( 91.93%)d 4.13( 6.50%) 147. (0.00000) RY*(20) C 5 s( 0.07%)p99.99( 97.59%)d31.36( 2.34%) 148. (0.00001) RY*(21) C 5 s( 0.40%)p36.84( 14.83%)d99.99( 84.76%) 149. (0.00000) RY*(22) C 5 s( 6.92%)p 0.26( 1.80%)d13.19( 91.28%) 150. (0.00704) RY*( 1) C 6 s( 0.31%)p99.99( 95.13%)d14.67( 4.56%) -0.0000 -0.0191 0.0508 -0.0119 -0.0039 -0.0097 0.8790 0.0020 0.0148 0.0117 0.3240 -0.0084 -0.0397 -0.0014 0.2661 0.0267 0.0110 -0.0327 0.1403 -0.0334 0.0317 0.0322 -0.0131 -0.0295 -0.0829 0.1047 -0.0531 151. (0.00677) RY*( 2) C 6 s( 0.12%)p99.99( 95.58%)d36.87( 4.30%) 0.0000 -0.0041 0.0092 0.0292 -0.0146 -0.0061 0.3723 -0.0264 0.0206 -0.0046 -0.8723 -0.0183 0.0253 -0.0032 -0.2314 -0.0204 -0.0124 0.0348 -0.0053 0.0463 -0.0386 -0.0190 0.0249 0.0473 -0.1562 0.0951 -0.0383 152. (0.00133) RY*( 3) C 6 s( 7.82%)p 8.19( 64.11%)d 3.59( 28.07%) -0.0000 -0.0015 0.2621 -0.0970 0.0112 -0.0097 -0.0805 0.1439 -0.0617 0.0050 -0.2353 0.2039 0.0013 -0.0029 0.7063 -0.1079 0.0501 0.3219 -0.2466 0.0307 0.1409 0.0990 -0.0493 -0.1186 -0.1263 -0.2134 0.0875 153. (0.00108) RY*( 4) C 6 s( 41.10%)p 0.14( 5.94%)d 1.29( 52.95%) 0.0000 0.0242 0.6127 0.1864 0.0186 -0.0007 -0.1967 -0.0701 -0.0525 -0.0055 0.0072 0.0557 0.0622 0.0017 0.0741 -0.0209 -0.0085 -0.1813 0.2177 -0.0198 -0.0143 0.1626 -0.1011 0.0855 -0.2060 0.5797 -0.1619 154. (0.00077) RY*( 5) C 6 s( 2.46%)p 7.26( 17.83%)d32.46( 79.71%) -0.0000 0.0057 0.1254 0.0913 0.0215 -0.0041 0.0582 0.2444 0.0027 0.0042 0.0278 0.0315 -0.0209 -0.0066 -0.2433 0.2270 0.0465 0.2360 -0.1960 -0.0493 0.0138 0.4666 0.3104 -0.5115 0.2808 0.1208 -0.1769 155. (0.00074) RY*( 6) C 6 s( 4.51%)p 3.54( 15.94%)d17.64( 79.55%) 0.0000 0.0072 -0.0390 0.2077 0.0191 0.0049 0.0482 -0.0161 -0.0186 -0.0047 0.1264 -0.0125 -0.1554 0.0031 -0.0878 -0.3277 -0.0319 0.4799 -0.2453 0.5303 0.0119 -0.2054 -0.0618 0.1908 0.1568 0.2829 -0.1916 156. (0.00063) RY*( 7) C 6 s( 6.62%)p 1.14( 7.54%)d12.96( 85.83%) -0.0000 -0.0090 0.1975 -0.1641 0.0141 -0.0074 0.0097 -0.0672 -0.0357 0.0033 0.1117 0.0033 -0.1117 -0.0078 -0.2070 -0.0130 0.0376 -0.0053 0.1289 0.4634 0.1361 0.3510 0.4190 0.2462 -0.3557 -0.2925 0.1924 157. (0.00048) RY*( 8) C 6 s( 29.23%)p 0.56( 16.47%)d 1.86( 54.30%) -0.0000 -0.0027 0.4156 -0.3436 -0.0379 -0.0184 0.0578 0.1485 -0.1258 0.0129 0.0980 0.0423 -0.0184 0.0035 -0.3288 0.0165 -0.0536 0.0713 -0.0151 0.1259 -0.1173 -0.4459 -0.2507 -0.4192 -0.1357 -0.0783 0.2148 158. (0.00043) RY*( 9) C 6 s( 0.43%)p99.99( 62.39%)d87.24( 37.18%) -0.0000 -0.0018 0.0009 0.0221 0.0614 0.0102 0.0596 -0.0448 -0.0557 0.0099 0.0857 0.6234 -0.3971 0.0017 -0.2081 0.1344 0.0045 -0.0123 -0.3966 -0.3151 -0.0699 0.0245 -0.0614 0.2720 -0.1676 0.0410 0.0453 159. (0.00033) RY*(10) C 6 s( 0.97%)p24.23( 23.44%)d78.14( 75.59%) 0.0000 -0.0021 0.0879 0.0227 -0.0377 -0.0092 -0.0255 -0.0144 -0.1835 -0.0118 0.0173 -0.3067 -0.1274 -0.0010 -0.0206 0.2974 0.0123 0.6138 0.2797 -0.2879 -0.3312 0.0774 -0.0955 0.2769 -0.0419 -0.0663 0.1022 160. (0.00016) RY*(11) C 6 s( 37.18%)p 0.69( 25.66%)d 1.00( 37.17%) -0.0000 -0.0144 0.3640 0.4730 -0.1238 0.0076 0.1169 -0.2224 -0.3984 -0.0036 -0.0201 0.0610 0.1630 -0.0006 -0.0447 0.0389 -0.0223 -0.1238 -0.0712 -0.0234 0.0529 -0.1743 0.1216 0.1010 0.3629 -0.4010 -0.0064 161. (0.00013) RY*(12) C 6 s( 3.87%)p17.43( 67.40%)d 7.43( 28.73%) -0.0000 -0.0008 -0.1112 0.1416 0.0790 0.0036 0.0080 0.5196 -0.4676 -0.0001 -0.0327 -0.1552 -0.3110 0.0024 -0.0612 -0.2437 0.0142 -0.2322 0.0844 0.0369 0.0430 0.2514 -0.3596 0.0155 -0.0455 -0.1394 -0.0942 162. (0.00010) RY*(13) C 6 s( 18.19%)p 1.52( 27.72%)d 2.97( 54.08%) -0.0000 -0.0040 -0.1309 0.4037 -0.0430 -0.0148 -0.0708 -0.3168 0.0209 0.0031 0.0141 0.0030 -0.3466 0.0012 -0.0440 -0.2211 0.0019 0.1712 0.2532 -0.1834 0.2910 -0.1015 0.0758 -0.4409 -0.3338 -0.0489 0.0697 163. (0.00009) RY*(14) C 6 s( 18.56%)p 1.63( 30.34%)d 2.75( 51.10%) 164. (0.00004) RY*(15) C 6 s( 3.61%)p11.42( 41.23%)d15.28( 55.16%) 165. (0.00004) RY*(16) C 6 s( 5.07%)p11.47( 58.16%)d 7.25( 36.77%) 166. (0.00003) RY*(17) C 6 s( 2.41%)p12.89( 31.02%)d27.68( 66.58%) 167. (0.00002) RY*(18) C 6 s( 23.76%)p 2.51( 59.55%)d 0.70( 16.69%) 168. (0.00000) RY*(19) C 6 s( 0.88%)p99.99( 94.28%)d 5.52( 4.84%) 169. (0.00001) RY*(20) C 6 s( 1.03%)p42.23( 43.67%)d53.48( 55.30%) 170. (0.00000) RY*(21) C 6 s( 83.31%)p 0.14( 11.61%)d 0.06( 5.08%) 171. (0.00000) RY*(22) C 6 s( 8.72%)p 0.58( 5.09%)d 9.88( 86.19%) 172. (0.01577) RY*( 1) N 7 s( 0.01%)p 1.00( 97.97%)d 0.02( 2.02%) 0.0000 -0.0006 0.0003 0.0087 0.0004 -0.0105 -0.2216 0.0171 0.0039 -0.0444 -0.8840 0.0640 0.0137 -0.0321 -0.3752 -0.0234 0.0154 -0.0912 -0.0053 -0.0807 -0.0083 0.0064 0.0074 -0.0715 -0.0053 -0.0012 -0.0006 173. (0.00953) RY*( 2) N 7 s( 8.29%)p 7.24( 60.02%)d 3.82( 31.69%) -0.0000 0.0481 0.1911 0.2098 -0.0074 -0.0410 -0.7082 -0.2466 0.0358 0.0087 0.1673 0.0773 -0.0088 0.0031 0.0196 0.0164 -0.0015 -0.2318 -0.0225 -0.0875 0.0004 -0.2656 0.0126 0.4247 0.0402 0.0087 -0.0477 174. (0.00729) RY*( 3) N 7 s( 2.52%)p 0.78( 1.95%)d37.93( 95.53%) -0.0000 -0.0064 0.1500 -0.0514 0.0024 -0.0020 -0.0339 -0.0836 0.0209 0.0143 0.0065 -0.0715 -0.0025 -0.0444 0.0589 0.0129 0.0011 0.1653 -0.0001 -0.2011 0.0024 -0.4919 0.0031 -0.3837 0.0244 -0.7045 0.0377 175. (0.00352) RY*( 4) N 7 s( 17.63%)p 2.00( 35.27%)d 2.67( 47.11%) -0.0000 0.0369 0.4061 -0.0932 -0.0363 -0.0050 -0.5089 0.2818 0.0129 0.0053 0.0764 -0.0676 -0.0098 0.0034 0.0590 -0.0041 -0.0002 0.3736 -0.0052 0.1891 -0.0062 0.4225 -0.0387 -0.3391 -0.0061 0.0204 0.0147 176. (0.00319) RY*( 5) N 7 s( 0.68%)p 9.23( 6.31%)d99.99( 93.01%) 0.0000 0.0066 0.0808 -0.0143 -0.0075 -0.0081 -0.0459 0.0246 0.0088 -0.0244 0.1972 -0.0549 0.0136 -0.0047 -0.0900 -0.0969 -0.0084 -0.7185 0.0400 -0.3577 0.0034 0.2195 -0.0090 -0.4820 0.0146 0.0587 -0.0023 177. (0.00171) RY*( 6) N 7 s( 0.27%)p99.99( 67.52%)d99.99( 32.20%) -0.0000 -0.0001 -0.0250 0.0456 0.0052 0.0043 -0.0232 0.0399 -0.0228 0.0207 -0.2831 0.0148 -0.0923 -0.0280 0.7604 0.0336 0.0556 0.0871 0.0651 -0.5244 0.0526 0.1336 -0.0173 0.0661 0.0379 0.0913 -0.0130 178. (0.00051) RY*( 7) N 7 s( 4.25%)p 3.70( 15.72%)d18.83( 80.03%) -0.0000 0.0145 -0.0517 0.1918 0.0534 0.0072 -0.0560 0.2175 0.0507 0.0041 -0.0934 0.0742 -0.0717 0.0004 0.2720 0.0074 -0.1036 -0.1260 0.1937 0.4022 0.0345 -0.4871 0.0983 -0.3637 0.2225 0.3618 -0.1561 179. (0.00040) RY*( 8) N 7 s( 3.59%)p 5.79( 20.76%)d21.09( 75.65%) -0.0000 0.0117 0.0410 0.1741 0.0613 -0.0010 0.0214 0.0791 0.0771 -0.0063 0.1313 -0.2471 0.0795 0.0007 -0.3044 -0.0541 0.1213 0.3693 -0.2246 -0.4858 -0.0553 -0.2629 0.0964 -0.1215 -0.0372 0.4521 -0.1779 180. (0.00028) RY*( 9) N 7 s( 72.44%)p 0.28( 20.33%)d 0.10( 7.24%) -0.0000 -0.0214 0.8468 0.0826 0.0015 -0.0454 0.3859 -0.0877 -0.1503 0.0130 -0.0922 0.1111 0.0261 0.0033 -0.0073 -0.0140 0.0070 -0.0649 0.1605 0.0106 0.0384 -0.0728 0.0475 0.1294 -0.0675 0.1081 -0.0164 181. (0.00010) RY*(10) N 7 s( 0.66%)p99.51( 65.83%)d50.65( 33.51%) -0.0000 0.0005 0.0045 0.0721 -0.0373 -0.0011 -0.0046 0.0700 -0.0205 0.0008 -0.0507 -0.7842 0.1039 -0.0050 -0.0433 0.1507 -0.0003 -0.0549 0.4730 0.0239 -0.0469 0.0404 0.0765 0.1710 0.2333 -0.0623 0.1027 182. (0.00005) RY*(11) N 7 s( 30.02%)p 1.41( 42.28%)d 0.92( 27.70%) 183. (0.00002) RY*(12) N 7 s( 36.65%)p 0.95( 34.69%)d 0.78( 28.66%) 184. (0.00002) RY*(13) N 7 s( 0.08%)p99.99( 97.13%)d36.46( 2.80%) 185. (0.00002) RY*(14) N 7 s( 5.58%)p13.60( 75.92%)d 3.31( 18.50%) 186. (0.00002) RY*(15) N 7 s( 2.09%)p14.05( 29.33%)d32.85( 68.58%) 187. (0.00000) RY*(16) N 7 s( 0.03%)p89.16( 2.57%)d99.99( 97.40%) 188. (0.00000) RY*(17) N 7 s( 96.79%)p 0.01( 0.83%)d 0.02( 2.38%) 189. (0.00000) RY*(18) N 7 s( 3.79%)p 4.29( 16.26%)d21.08( 79.95%) 190. (0.00000) RY*(19) N 7 s( 0.06%)p99.99( 99.21%)d11.61( 0.73%) 191. (0.00001) RY*(20) N 7 s( 14.08%)p 0.07( 0.99%)d 6.03( 84.93%) 192. (0.00000) RY*(21) N 7 s( 0.18%)p99.99( 94.89%)d27.67( 4.93%) 193. (0.00000) RY*(22) N 7 s( 0.51%)p28.54( 14.49%)d99.99( 85.00%) 194. (0.00330) RY*( 1) O 8 s( 8.36%)p10.71( 89.56%)d 0.25( 2.08%) -0.0000 0.0036 0.2875 -0.0309 -0.0025 0.0158 -0.9161 -0.0055 -0.0156 -0.0080 -0.1387 0.0060 0.0519 -0.0013 -0.1772 0.0387 0.0309 -0.0444 -0.0807 -0.0164 -0.0370 0.0172 -0.0275 0.0601 0.0274 -0.0722 -0.0079 195. (0.00172) RY*( 2) O 8 s( 0.33%)p99.99( 94.61%)d15.21( 5.06%) 0.0000 -0.0009 0.0519 -0.0250 -0.0013 -0.0011 -0.0818 0.0553 -0.0030 -0.0002 -0.4555 0.1018 0.0235 0.0062 0.8341 -0.1450 0.0342 -0.0299 0.0135 0.0371 -0.0468 0.1362 0.0654 0.0325 0.0600 0.1100 0.0797 196. (0.00066) RY*( 3) O 8 s( 29.92%)p 1.81( 54.20%)d 0.53( 15.87%) 0.0000 0.0079 -0.3353 0.4322 0.0016 -0.0129 0.0334 0.3376 0.0328 -0.0151 -0.5634 0.0867 -0.1200 -0.0063 -0.2877 0.0109 -0.0568 -0.3047 0.0274 -0.2019 0.0283 -0.0872 -0.0577 0.0968 0.0472 -0.0023 0.0324 197. (0.00019) RY*( 4) O 8 s( 4.21%)p10.80( 45.47%)d11.95( 50.31%) -0.0000 -0.0067 0.1744 -0.1077 -0.0064 -0.0218 0.0367 0.4631 0.0105 0.0277 0.3265 0.3171 0.1125 0.0019 0.0523 0.1123 0.0489 -0.6294 0.1154 0.2230 -0.0532 0.1920 -0.0391 -0.0077 0.0023 -0.0494 0.0153 198. (0.00015) RY*( 5) O 8 s( 14.70%)p 1.21( 17.84%)d 4.59( 67.46%) -0.0000 -0.0105 0.0812 0.3737 -0.0250 0.0057 -0.0714 0.1769 -0.1172 0.0345 0.1792 -0.2694 0.0639 0.0177 0.0828 -0.0858 0.0615 -0.0023 -0.0597 -0.2470 0.0062 0.1647 -0.0367 -0.7220 0.1667 0.1764 -0.0361 199. (0.00012) RY*( 6) O 8 s( 61.21%)p 0.45( 27.35%)d 0.19( 11.44%) 0.0000 0.0095 0.7005 0.3483 -0.0011 0.0104 0.2772 -0.1990 -0.0734 -0.0322 -0.2052 0.0242 0.1214 -0.0163 -0.1868 -0.2214 0.0945 -0.0801 -0.0146 0.2295 -0.0760 -0.1014 0.0425 0.1044 0.0659 0.1479 0.0091 200. (0.00005) RY*( 7) O 8 s( 2.52%)p34.73( 87.59%)d 3.92( 9.89%) 201. (0.00006) RY*( 8) O 8 s( 0.74%)p40.90( 30.17%)d93.63( 69.09%) 202. (0.00003) RY*( 9) O 8 s( 16.32%)p 1.82( 29.74%)d 3.30( 53.94%) 203. (0.00003) RY*(10) O 8 s( 7.36%)p 6.88( 50.61%)d 5.71( 42.03%) 204. (0.00003) RY*(11) O 8 s( 19.15%)p 1.24( 23.75%)d 2.98( 57.10%) 205. (0.00000) RY*(12) O 8 s( 2.22%)p41.57( 92.24%)d 2.50( 5.55%) 206. (0.00000) RY*(13) O 8 s( 12.16%)p 5.33( 64.83%)d 1.89( 23.00%) 207. (0.00000) RY*(14) O 8 s( 2.22%)p 1.16( 2.57%)d42.89( 95.21%) 208. (0.00000) RY*(15) O 8 s( 2.32%)p41.14( 95.49%)d 0.94( 2.19%) 209. (0.00000) RY*(16) O 8 s( 0.47%)p 1.50( 0.70%)d99.99( 98.83%) 210. (0.00000) RY*(17) O 8 s( 99.81%)p 0.00( 0.07%)d 0.00( 0.13%) 211. (0.00000) RY*(18) O 8 s( 0.17%)p23.14( 3.96%)d99.99( 95.87%) 212. (0.00001) RY*(19) O 8 s( 13.76%)p 5.86( 80.59%)d 0.41( 5.65%) 213. (0.00000) RY*(20) O 8 s( 1.03%)p 2.10( 2.16%)d94.26( 96.81%) 214. (0.00001) RY*(21) O 8 s( 0.89%)p 6.75( 5.97%)d99.99( 93.14%) 215. (0.00000) RY*(22) O 8 s( 0.12%)p11.82( 1.46%)d99.99( 98.41%) 216. (0.00323) RY*( 1) O 9 s( 11.38%)p 7.58( 86.33%)d 0.20( 2.29%) -0.0000 0.0036 0.3350 0.0397 -0.0017 0.0175 -0.6996 -0.0087 -0.0546 0.0008 0.5651 -0.0308 -0.0459 -0.0007 0.2152 -0.0241 -0.0346 -0.0118 0.0144 0.0181 0.0129 0.0275 -0.0439 0.0924 0.0799 -0.0664 -0.0062 217. (0.00194) RY*( 2) O 9 s( 0.34%)p99.99( 94.67%)d14.79( 4.99%) 0.0000 0.0002 0.0571 -0.0107 -0.0012 0.0018 0.1281 0.0232 -0.0154 0.0086 0.4410 -0.0899 -0.0106 -0.0169 -0.8323 0.1817 -0.0269 0.0119 -0.0632 0.0525 0.0801 0.1203 0.0410 0.0310 0.0353 0.1104 0.0776 218. (0.00068) RY*( 3) O 9 s( 43.02%)p 0.88( 37.68%)d 0.45( 19.30%) 0.0000 -0.0060 0.5837 0.2990 -0.0032 0.0087 -0.1482 -0.2274 -0.1428 -0.0173 -0.4412 0.1439 -0.1261 -0.0071 -0.2056 0.0526 -0.0774 0.0097 0.0229 -0.0413 0.0238 0.2086 0.0141 -0.3771 0.0308 0.0439 -0.0368 219. (0.00024) RY*( 4) O 9 s( 54.36%)p 0.69( 37.69%)d 0.15( 7.95%) -0.0000 0.0080 0.5539 -0.4864 -0.0132 0.0241 0.4338 0.2549 -0.0650 0.0102 0.1482 -0.1681 -0.0913 0.0115 0.2373 0.0057 -0.0617 0.1585 -0.0748 -0.0437 -0.0026 0.0133 -0.0772 -0.1164 0.1017 0.1260 -0.0302 220. (0.00015) RY*( 5) O 9 s( 0.52%)p96.28( 50.12%)d94.81( 49.36%) -0.0000 0.0147 0.0637 0.0243 0.0185 0.0412 0.3005 -0.4441 0.0335 0.0341 0.3207 0.2429 0.0300 0.0125 0.1651 0.1354 0.0350 -0.6374 0.1154 -0.1180 0.0082 -0.1451 0.0513 -0.1839 0.0106 0.0479 -0.0121 221. (0.00012) RY*( 6) O 9 s( 9.68%)p 3.06( 29.58%)d 6.28( 60.75%) -0.0000 0.0052 0.1812 0.2526 0.0085 -0.0024 0.1495 -0.0937 0.0375 0.0161 -0.0531 -0.4530 -0.1123 0.0201 -0.0003 -0.1959 -0.0598 -0.1839 -0.0177 -0.5037 0.0709 0.1602 -0.0229 0.4789 -0.1784 -0.1574 0.0492 222. (0.00008) RY*( 7) O 9 s( 3.79%)p11.68( 44.26%)d13.71( 51.95%) 223. (0.00004) RY*( 8) O 9 s( 9.40%)p 3.89( 36.61%)d 5.74( 53.99%) 224. (0.00002) RY*( 9) O 9 s( 0.85%)p99.99( 89.85%)d11.01( 9.31%) 225. (0.00000) RY*(10) O 9 s( 3.27%)p29.01( 94.76%)d 0.60( 1.97%) 226. (0.00001) RY*(11) O 9 s( 15.00%)p 1.36( 20.46%)d 4.30( 64.54%) 227. (0.00001) RY*(12) O 9 s( 15.12%)p 4.93( 74.53%)d 0.68( 10.35%) 228. (0.00000) RY*(13) O 9 s( 99.86%)p 0.00( 0.06%)d 0.00( 0.08%) 229. (0.00000) RY*(14) O 9 s( 0.30%)p 6.06( 1.79%)d99.99( 97.91%) 230. (0.00000) RY*(15) O 9 s( 3.04%)p31.10( 94.64%)d 0.76( 2.31%) 231. (0.00000) RY*(16) O 9 s( 0.13%)p18.11( 2.32%)d99.99( 97.55%) 232. (0.00000) RY*(17) O 9 s( 4.27%)p 2.83( 12.08%)d19.57( 83.65%) 233. (0.00000) RY*(18) O 9 s( 0.66%)p 2.40( 1.58%)d99.99( 97.77%) 234. (0.00000) RY*(19) O 9 s( 14.52%)p 5.48( 79.55%)d 0.41( 5.93%) 235. (0.00000) RY*(20) O 9 s( 2.36%)p 1.02( 2.41%)d40.37( 95.23%) 236. (0.00001) RY*(21) O 9 s( 7.45%)p 1.14( 8.48%)d11.28( 84.07%) 237. (0.00000) RY*(22) O 9 s( 0.68%)p 2.22( 1.51%)d99.99( 97.81%) 238. (0.01203) RY*( 1) C 10 s( 20.40%)p 3.89( 79.29%)d 0.02( 0.32%) -0.0000 0.0555 0.4467 0.0249 -0.0262 0.0531 0.6310 -0.0159 -0.0341 0.0557 0.6124 -0.0364 -0.0140 0.0221 0.0975 -0.0069 -0.0275 0.0306 0.0239 0.0201 0.0243 -0.0056 0.0121 0.0158 0.0071 0.0115 0.0090 239. (0.00380) RY*( 2) C 10 s( 34.44%)p 0.50( 17.05%)d 1.41( 48.50%) -0.0000 -0.0052 0.5784 -0.0991 -0.0031 0.0416 -0.1885 0.0420 -0.0405 -0.0188 -0.2596 -0.2380 0.0281 0.0198 -0.0486 0.0242 -0.0369 0.0033 0.1292 0.2211 -0.0554 0.1005 0.0565 0.5991 -0.1897 0.0902 -0.0062 240. (0.00208) RY*( 3) C 10 s( 6.65%)p12.81( 85.25%)d 1.22( 8.09%) -0.0000 0.0156 0.2283 0.1176 -0.0189 0.0362 -0.6823 0.1509 -0.1717 0.0152 0.5007 0.0812 -0.0510 -0.0031 0.2395 0.1263 -0.0014 -0.1052 0.0682 -0.1718 -0.1280 -0.0320 0.0233 -0.1171 0.0508 0.0032 0.0376 241. (0.00088) RY*( 4) C 10 s( 2.69%)p20.11( 54.05%)d16.10( 43.26%) -0.0000 -0.0006 0.1121 0.1182 0.0184 -0.0048 0.0976 -0.1578 0.0177 -0.0026 -0.2659 -0.0385 -0.0083 -0.0306 0.6256 0.0464 0.1973 0.0613 -0.0973 -0.1123 -0.1634 0.5667 0.0955 -0.1077 0.1927 -0.0091 0.0320 242. (0.00073) RY*( 5) C 10 s( 2.51%)p10.16( 25.45%)d28.75( 72.04%) 0.0000 -0.0024 0.1488 0.0539 0.0028 -0.0089 0.1218 -0.0507 0.0574 0.0041 -0.2620 0.1388 0.0410 0.0126 0.2709 0.2471 -0.0977 0.1968 -0.0228 -0.4274 -0.2394 -0.6348 -0.0817 0.1425 0.0576 -0.0895 0.0068 243. (0.00041) RY*( 6) C 10 s( 5.94%)p 2.67( 15.83%)d13.17( 78.23%) 0.0000 -0.0043 0.0229 0.2408 0.0293 0.0130 0.0816 0.1735 -0.1962 0.0091 -0.0701 -0.0722 0.2614 0.0032 0.0143 0.0343 -0.0545 -0.5687 -0.6439 0.0188 -0.0210 -0.0697 -0.1153 0.0853 0.0077 0.1073 0.0806 244. (0.00036) RY*( 7) C 10 s( 19.02%)p 0.84( 15.93%)d 3.42( 65.05%) 0.0000 -0.0133 0.4241 -0.0834 -0.0570 0.0140 -0.0330 0.0003 0.0121 0.0153 -0.2425 0.2442 0.1413 0.0015 0.0525 -0.1270 -0.0175 -0.1147 0.0079 0.1569 0.1125 -0.0606 -0.1544 -0.5427 -0.3601 -0.2545 -0.2890 245. (0.00020) RY*( 8) C 10 s( 12.30%)p 1.98( 24.42%)d 5.14( 63.28%) -0.0000 0.0038 0.3251 0.0476 0.1228 0.0148 -0.0088 -0.0960 0.1358 0.0118 -0.1768 0.2796 -0.1501 0.0093 -0.2784 -0.0703 -0.0397 -0.0661 0.0462 -0.0922 0.0099 0.0089 0.0523 -0.2626 0.1871 0.4806 0.5291 246. (0.00016) RY*( 9) C 10 s( 7.41%)p10.41( 77.18%)d 2.08( 15.41%) -0.0000 0.0089 -0.0590 0.2484 0.0944 0.0010 -0.1177 -0.5870 0.4991 0.0040 0.1646 -0.2750 0.2320 -0.0117 0.0324 0.0769 -0.0233 -0.1346 0.0468 0.0538 -0.1154 -0.0654 -0.1018 -0.0440 -0.2925 0.1228 0.0190 247. (0.00008) RY*(10) C 10 s( 0.14%)p99.99( 26.92%)d99.99( 72.94%) 248. (0.00005) RY*(11) C 10 s( 14.26%)p 3.06( 43.61%)d 2.95( 42.12%) 249. (0.00003) RY*(12) C 10 s( 16.33%)p 3.01( 49.11%)d 2.12( 34.56%) 250. (0.00002) RY*(13) C 10 s( 19.96%)p 3.26( 65.07%)d 0.75( 14.97%) 251. (0.00003) RY*(14) C 10 s( 32.21%)p 1.38( 44.54%)d 0.72( 23.25%) 252. (0.00000) RY*(15) C 10 s( 91.93%)p 0.03( 3.05%)d 0.05( 5.01%) 253. (0.00000) RY*(16) C 10 s( 0.59%)p23.69( 14.03%)d99.99( 85.38%) 254. (0.00001) RY*(17) C 10 s( 0.66%)p99.99( 89.50%)d14.98( 9.85%) 255. (0.00000) RY*(18) C 10 s( 0.30%)p22.00( 6.59%)d99.99( 93.11%) 256. (0.00000) RY*(19) C 10 s( 2.98%)p30.36( 90.39%)d 2.23( 6.63%) 257. (0.00001) RY*(20) C 10 s( 3.98%)p16.65( 66.29%)d 7.47( 29.72%) 258. (0.00001) RY*(21) C 10 s( 2.14%)p 2.39( 5.12%)d43.31( 92.74%) 259. (0.00000) RY*(22) C 10 s( 2.92%)p 0.68( 1.98%)d32.61( 95.10%) 260. (0.00404) RY*( 1) O 11 s( 0.17%)p99.99( 97.74%)d12.53( 2.10%) -0.0000 -0.0007 0.0162 0.0374 0.0031 -0.0109 0.5932 0.0260 -0.0190 0.0158 -0.7220 0.0082 -0.0134 -0.0073 0.3202 -0.0018 -0.0010 -0.0121 -0.0099 -0.0419 0.0526 -0.0185 0.0110 -0.0369 0.1183 0.0186 0.0037 261. (0.00075) RY*( 2) O 11 s( 76.72%)p 0.29( 22.10%)d 0.02( 1.18%) 0.0000 0.0063 0.8724 0.0756 -0.0174 -0.0203 0.0270 0.3914 0.1342 -0.0185 0.0596 0.1023 0.1068 -0.0074 0.0097 0.1432 0.0472 -0.0682 -0.0469 0.0124 -0.0159 -0.0408 -0.0149 0.0020 0.0050 -0.0455 0.0239 262. (0.00033) RY*( 3) O 11 s( 0.07%)p99.99( 90.23%)d99.99( 9.70%) 0.0000 -0.0004 -0.0173 0.0207 -0.0019 -0.0021 -0.3851 0.0387 -0.0021 0.0004 0.0609 0.0561 0.0096 0.0127 0.8581 -0.0610 0.0727 -0.0062 -0.0304 -0.1366 0.1117 0.1782 0.0572 0.1163 -0.0665 -0.0854 0.0679 263. (0.00017) RY*( 4) O 11 s( 10.04%)p 7.91( 79.46%)d 1.05( 10.50%) 0.0000 0.0070 0.1728 0.2655 0.0041 -0.0080 -0.5245 -0.2453 0.1058 -0.0199 -0.5647 -0.2417 0.0552 0.0058 -0.2363 -0.1061 -0.0106 -0.0853 0.0145 0.0226 -0.0368 0.2004 -0.0369 0.2063 -0.0839 0.0670 -0.0098 264. (0.00011) RY*( 5) O 11 s( 3.85%)p12.12( 46.68%)d12.85( 49.47%) -0.0000 -0.0175 0.1556 0.1172 -0.0159 0.0382 0.3181 -0.4419 0.2680 0.0133 0.2038 0.0491 0.1965 0.0156 0.0505 -0.0834 0.0680 0.5227 0.0116 0.1228 -0.0147 0.2641 -0.0232 0.3412 -0.1258 -0.0215 -0.0554 265. (0.00008) RY*( 6) O 11 s( 1.77%)p 5.92( 10.48%)d49.59( 87.75%) 266. (0.00006) RY*( 7) O 11 s( 18.56%)p 3.31( 61.35%)d 1.08( 20.08%) 267. (0.00002) RY*( 8) O 11 s( 1.18%)p75.88( 89.82%)d 7.60( 9.00%) 268. (0.00000) RY*( 9) O 11 s( 2.70%)p35.67( 96.25%)d 0.39( 1.05%) 269. (0.00000) RY*(10) O 11 s( 7.21%)p12.76( 92.09%)d 0.10( 0.70%) 270. (0.00001) RY*(11) O 11 s( 2.03%)p24.43( 49.66%)d23.76( 48.30%) 271. (0.00000) RY*(12) O 11 s( 0.64%)p99.99( 99.07%)d 0.45( 0.29%) 272. (0.00000) RY*(13) O 11 s( 99.90%)p 0.00( 0.09%)d 0.00( 0.01%) 273. (0.00000) RY*(14) O 11 s( 0.24%)p 2.11( 0.51%)d99.99( 99.25%) 274. (0.00000) RY*(15) O 11 s( 0.33%)p23.37( 7.77%)d99.99( 91.89%) 275. (0.00000) RY*(16) O 11 s( 0.02%)p99.99( 2.51%)d99.99( 97.47%) 276. (0.00001) RY*(17) O 11 s( 4.52%)p 3.12( 14.12%)d17.98( 81.36%) 277. (0.00000) RY*(18) O 11 s( 0.11%)p22.05( 2.44%)d99.99( 97.44%) 278. (0.00001) RY*(19) O 11 s( 67.78%)p 0.37( 24.76%)d 0.11( 7.46%) 279. (0.00000) RY*(20) O 11 s( 0.01%)p 1.00( 1.27%)d77.74( 98.72%) 280. (0.00001) RY*(21) O 11 s( 2.05%)p 5.47( 11.21%)d42.34( 86.74%) 281. (0.00000) RY*(22) O 11 s( 0.06%)p26.44( 1.62%)d99.99( 98.32%) 282. (0.00216) RY*( 1) H 12 s( 99.62%)p 0.00( 0.38%) -0.0072 0.9981 0.0053 0.0083 0.0608 0.0003 283. (0.00024) RY*( 2) H 12 s( 83.03%)p 0.20( 16.97%) 0.0008 -0.0192 0.9110 0.0965 0.2246 -0.3316 284. (0.00009) RY*( 3) H 12 s( 6.23%)p15.06( 93.77%) 285. (0.00010) RY*( 4) H 12 s( 10.73%)p 8.32( 89.27%) 286. (0.00005) RY*( 5) H 12 s( 0.43%)p99.99( 99.57%) 287. (0.00122) RY*( 1) H 13 s( 98.34%)p 0.02( 1.66%) -0.0029 0.9916 0.0013 0.0796 -0.0966 -0.0312 288. (0.00019) RY*( 2) H 13 s( 71.56%)p 0.40( 28.44%) 0.0065 -0.0205 0.8456 0.2966 0.1762 -0.4067 289. (0.00016) RY*( 3) H 13 s( 13.97%)p 6.16( 86.03%) 0.0034 0.0443 0.3711 0.0539 0.2131 0.9011 290. (0.00005) RY*( 4) H 13 s( 2.48%)p39.26( 97.52%) 291. (0.00003) RY*( 5) H 13 s( 13.70%)p 6.30( 86.30%) 292. (0.00050) RY*( 1) H 14 s( 98.14%)p 0.02( 1.86%) -0.0034 0.9906 -0.0120 -0.1200 0.0644 0.0038 293. (0.00019) RY*( 2) H 14 s( 0.17%)p99.99( 99.83%) 0.0002 -0.0064 0.0402 -0.0011 0.0448 0.9982 294. (0.00017) RY*( 3) H 14 s( 92.37%)p 0.08( 7.63%) 0.0046 0.0475 0.9599 0.2700 -0.0452 -0.0360 295. (0.00005) RY*( 4) H 14 s( 0.20%)p99.99( 99.80%) 296. (0.00003) RY*( 5) H 14 s( 9.15%)p 9.92( 90.85%) 297. (0.00039) RY*( 1) H 15 s( 96.28%)p 0.04( 3.72%) 0.0042 0.9809 0.0243 0.0523 -0.1841 0.0246 298. (0.00019) RY*( 2) H 15 s( 0.14%)p99.99( 99.86%) 0.0004 -0.0193 0.0328 -0.0111 0.0321 0.9987 299. (0.00017) RY*( 3) H 15 s( 94.77%)p 0.06( 5.23%) 0.0036 -0.0671 0.9712 0.0245 -0.2260 -0.0257 300. (0.00004) RY*( 4) H 15 s( 8.54%)p10.71( 91.46%) 301. (0.00004) RY*( 5) H 15 s( 0.31%)p99.99( 99.69%) 302. (0.00098) RY*( 1) H 16 s( 99.55%)p 0.00( 0.45%) -0.0025 0.9977 -0.0009 0.0652 0.0068 -0.0142 303. (0.00019) RY*( 2) H 16 s( 53.21%)p 0.88( 46.79%) 0.0031 0.0167 0.7292 -0.0843 -0.1931 0.6508 304. (0.00016) RY*( 3) H 16 s( 37.43%)p 1.67( 62.57%) 0.0039 -0.0023 0.6118 -0.1001 -0.2015 -0.7583 305. (0.00004) RY*( 4) H 16 s( 7.59%)p12.18( 92.41%) 306. (0.00004) RY*( 5) H 16 s( 2.26%)p43.17( 97.74%) 307. (0.01522) BD*( 1) C 1 - C 2 ( 49.38%) 0.7027* C 1 s( 36.17%)p 1.76( 63.72%)d 0.00( 0.11%) 0.0001 -0.6012 0.0172 -0.0026 -0.0001 -0.7565 0.0008 0.0119 -0.0001 0.2503 -0.0436 0.0018 -0.0009 -0.0138 0.0022 0.0002 -0.0000 0.0015 0.0075 -0.0013 -0.0002 0.0012 -0.0003 -0.0169 -0.0091 0.0253 -0.0015 ( 50.62%) -0.7115* C 2 s( 35.30%)p 1.83( 64.59%)d 0.00( 0.11%) -0.0001 -0.5941 0.0099 0.0002 -0.0006 0.7757 -0.0282 -0.0102 0.0002 -0.2030 -0.0340 0.0076 -0.0019 0.0273 0.0015 -0.0005 0.0001 0.0143 0.0045 -0.0015 -0.0003 0.0018 -0.0007 -0.0116 -0.0104 0.0256 -0.0034 308. (0.29886) BD*( 2) C 1 - C 2 ( 50.28%) 0.7091* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0051 0.0019 -0.0005 0.0001 -0.0057 -0.0026 -0.0010 -0.0004 0.0502 0.0014 0.0009 0.0003 0.9983 0.0117 0.0156 0.0039 0.0012 0.0004 0.0151 0.0077 0.0126 -0.0028 -0.0016 0.0004 0.0004 0.0000 ( 49.72%) -0.7051* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0031 0.0001 0.0003 0.0001 -0.0193 -0.0003 -0.0005 -0.0002 0.0515 0.0019 0.0005 -0.0000 0.9980 0.0153 0.0163 0.0030 -0.0015 0.0001 -0.0104 -0.0050 0.0159 0.0019 -0.0010 0.0004 -0.0017 -0.0002 309. (0.02131) BD*( 1) C 1 - C 6 ( 51.17%) 0.7154* C 1 s( 34.40%)p 1.90( 65.46%)d 0.00( 0.14%) 0.0001 0.5864 -0.0117 -0.0034 0.0004 -0.2078 0.0296 0.0015 0.0014 0.7801 -0.0025 -0.0115 0.0021 -0.0433 -0.0006 0.0003 -0.0004 -0.0042 -0.0057 0.0004 0.0003 -0.0029 -0.0003 -0.0180 -0.0109 -0.0301 0.0034 ( 48.83%) -0.6988* C 6 s( 38.03%)p 1.63( 61.89%)d 0.00( 0.09%) -0.0001 0.6166 -0.0007 -0.0056 -0.0001 0.1446 0.0243 -0.0020 -0.0001 -0.7723 0.0092 0.0080 -0.0000 0.0267 -0.0007 -0.0006 0.0004 -0.0008 -0.0051 -0.0004 0.0009 -0.0018 -0.0003 -0.0124 -0.0121 -0.0228 0.0029 310. (0.01350) BD*( 1) C 1 - H 16 ( 37.83%) 0.6151* C 1 s( 29.28%)p 2.41( 70.68%)d 0.00( 0.04%) -0.0003 0.5407 0.0229 0.0006 -0.0004 -0.6180 -0.0120 -0.0003 0.0043 -0.5693 -0.0040 -0.0046 0.0008 0.0223 0.0022 0.0007 0.0002 0.0109 0.0117 -0.0023 0.0002 -0.0016 0.0002 0.0022 0.0022 -0.0118 -0.0024 ( 62.17%) -0.7885* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 0.0009 0.0174 0.0125 0.0002 311. (0.01620) BD*( 1) C 2 - C 3 ( 49.91%) 0.7065* C 2 s( 35.76%)p 1.79( 64.13%)d 0.00( 0.11%) -0.0000 -0.5979 0.0130 0.0012 0.0003 -0.5973 0.0411 0.0057 0.0013 -0.5311 -0.0175 0.0114 -0.0011 0.0177 0.0015 -0.0005 0.0001 -0.0176 -0.0103 0.0003 0.0006 0.0023 -0.0006 0.0052 -0.0022 0.0253 -0.0035 ( 50.09%) -0.7077* C 3 s( 35.49%)p 1.81( 64.39%)d 0.00( 0.11%) -0.0000 -0.5956 0.0139 0.0007 0.0003 0.5611 0.0150 -0.0116 0.0008 0.5713 -0.0422 -0.0049 -0.0017 -0.0229 0.0022 0.0001 0.0001 -0.0175 -0.0102 0.0002 0.0007 0.0016 -0.0004 -0.0067 0.0014 0.0253 -0.0042 312. (0.01349) BD*( 1) C 2 - H 15 ( 39.07%) 0.6250* C 2 s( 28.81%)p 2.47( 71.15%)d 0.00( 0.04%) -0.0004 0.5364 0.0186 0.0012 -0.0003 0.1940 0.0026 0.0015 -0.0005 -0.8195 -0.0165 -0.0027 0.0014 0.0444 0.0009 0.0001 -0.0000 -0.0079 -0.0042 0.0004 0.0003 -0.0017 -0.0009 -0.0146 -0.0093 -0.0074 -0.0038 ( 60.93%) -0.7806* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0010 -0.0045 0.0198 -0.0011 313. (0.01484) BD*( 1) C 3 - C 4 ( 50.16%) 0.7083* C 3 s( 35.68%)p 1.80( 64.21%)d 0.00( 0.11%) 0.0001 0.5972 -0.0108 -0.0003 0.0005 -0.1640 -0.0357 0.0067 -0.0016 0.7818 -0.0259 -0.0109 -0.0001 -0.0433 0.0010 0.0007 0.0000 -0.0131 -0.0032 0.0013 -0.0001 -0.0034 -0.0002 -0.0131 -0.0100 -0.0251 0.0041 ( 49.84%) -0.7059* C 4 s( 36.15%)p 1.76( 63.74%)d 0.00( 0.10%) 0.0000 0.6009 -0.0198 -0.0004 -0.0002 0.2071 -0.0439 0.0011 -0.0007 -0.7682 0.0046 0.0109 -0.0000 0.0487 -0.0004 -0.0006 -0.0000 -0.0020 -0.0059 0.0003 0.0002 -0.0033 -0.0003 -0.0182 -0.0083 -0.0240 0.0033 314. (0.28271) BD*( 2) C 3 - C 4 ( 49.20%) 0.7014* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0006 0.0005 0.0007 0.0003 0.0119 -0.0012 0.0005 -0.0000 -0.0523 -0.0008 -0.0003 -0.0002 -0.9981 -0.0162 -0.0160 -0.0037 0.0006 0.0006 0.0161 0.0007 -0.0109 -0.0045 0.0006 -0.0001 0.0018 0.0002 ( 50.80%) -0.7127* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 0.0023 0.0009 -0.0004 -0.0001 0.0095 0.0006 0.0001 -0.0002 -0.0590 0.0001 -0.0004 0.0001 -0.9978 -0.0087 -0.0170 -0.0027 0.0011 -0.0000 0.0117 -0.0029 0.0165 0.0055 -0.0008 -0.0003 -0.0008 -0.0010 315. (0.01398) BD*( 1) C 3 - H 14 ( 39.10%) 0.6253* C 3 s( 28.71%)p 2.48( 71.25%)d 0.00( 0.04%) 0.0004 -0.5354 -0.0203 -0.0008 0.0003 -0.8096 -0.0165 -0.0032 0.0013 0.2372 0.0051 0.0011 -0.0004 -0.0218 -0.0002 -0.0000 0.0001 0.0087 0.0055 -0.0005 -0.0006 0.0000 -0.0001 -0.0138 -0.0085 0.0076 0.0038 ( 60.90%) -0.7804* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0010 0.0198 -0.0055 0.0005 316. (0.02069) BD*( 1) C 4 - C 5 ( 51.61%) 0.7184* C 4 s( 34.69%)p 1.88( 65.19%)d 0.00( 0.12%) 0.0001 0.5890 -0.0043 0.0002 0.0016 -0.7657 -0.0008 0.0134 -0.0027 0.2533 -0.0287 -0.0023 -0.0017 -0.0210 0.0019 0.0004 0.0004 -0.0044 -0.0080 0.0008 0.0004 -0.0017 0.0010 0.0183 0.0076 -0.0258 0.0033 ( 48.39%) -0.6956* C 5 s( 34.72%)p 1.88( 65.21%)d 0.00( 0.07%) -0.0001 0.5892 -0.0069 0.0016 -0.0003 0.7718 -0.0130 -0.0050 0.0017 -0.2359 -0.0160 0.0028 0.0002 0.0196 -0.0002 0.0005 -0.0002 -0.0088 -0.0080 -0.0002 0.0007 -0.0021 0.0007 0.0034 0.0131 -0.0194 -0.0022 317. (0.01536) BD*( 1) C 4 - H 13 ( 38.05%) 0.6169* C 4 s( 29.03%)p 2.44( 70.92%)d 0.00( 0.04%) 0.0004 -0.5385 -0.0191 -0.0000 0.0011 -0.6073 -0.0079 -0.0039 0.0009 -0.5826 -0.0112 0.0011 0.0033 0.0274 0.0024 0.0003 0.0001 -0.0144 -0.0104 0.0015 0.0006 0.0026 -0.0003 0.0008 0.0000 0.0101 0.0024 ( 61.95%) -0.7871* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0024 -0.0007 0.0134 0.0161 -0.0004 318. (0.02894) BD*( 1) C 5 - C 6 ( 50.20%) 0.7085* C 5 s( 34.59%)p 1.89( 65.31%)d 0.00( 0.09%) 0.0001 0.5881 -0.0058 -0.0004 0.0010 -0.6115 0.0085 0.0054 -0.0009 -0.5267 -0.0145 0.0055 -0.0004 0.0391 -0.0002 0.0000 0.0003 0.0138 0.0150 0.0010 -0.0011 -0.0018 0.0005 0.0016 0.0010 -0.0224 -0.0015 ( 49.80%) -0.7057* C 6 s( 38.57%)p 1.59( 61.36%)d 0.00( 0.06%) -0.0001 0.6211 0.0013 -0.0007 0.0003 0.5124 0.0131 -0.0067 -0.0004 0.5921 -0.0052 -0.0072 -0.0007 -0.0170 0.0008 0.0008 -0.0004 0.0101 0.0133 0.0004 -0.0006 -0.0015 0.0001 -0.0020 -0.0023 -0.0183 0.0006 319. (0.42134) BD*( 2) C 5 - C 6 ( 51.76%) 0.7194* C 5 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0084 -0.0028 0.0009 0.0003 -0.0047 0.0004 0.0020 0.0001 0.0889 -0.0002 0.0009 0.0003 0.9957 -0.0036 0.0131 0.0041 -0.0026 -0.0006 -0.0068 -0.0040 -0.0127 -0.0068 0.0017 -0.0003 -0.0050 0.0024 ( 48.24%) -0.6946* C 6 s( 0.01%)p99.99( 99.97%)d 1.20( 0.01%) 0.0000 -0.0107 0.0003 0.0006 0.0003 0.0129 0.0015 -0.0001 0.0005 0.0285 -0.0041 -0.0008 -0.0011 0.9993 0.0016 0.0133 0.0062 0.0015 0.0011 0.0068 0.0061 0.0054 0.0041 -0.0008 -0.0004 -0.0018 0.0005 320. (0.06580) BD*( 1) C 5 - C 10 ( 46.19%) 0.6796* C 5 s( 30.56%)p 2.27( 69.39%)d 0.00( 0.05%) 0.0001 -0.5528 -0.0069 0.0005 0.0009 0.1721 0.0004 -0.0013 -0.0011 -0.8112 -0.0075 0.0034 0.0041 0.0781 -0.0010 -0.0008 -0.0005 0.0041 0.0059 0.0001 -0.0007 0.0069 0.0014 0.0090 0.0119 0.0146 0.0012 ( 53.81%) -0.7335* C 10 s( 35.85%)p 1.79( 64.07%)d 0.00( 0.08%) -0.0003 -0.5988 0.0017 -0.0043 -0.0002 -0.1364 -0.0069 0.0031 -0.0004 0.7790 0.0043 -0.0115 -0.0005 -0.1223 -0.0039 0.0019 -0.0002 0.0132 0.0030 -0.0001 -0.0013 0.0071 0.0002 0.0200 -0.0036 0.0112 0.0007 321. (0.10317) BD*( 1) C 6 - N 7 ( 63.00%) 0.7937* C 6 s( 23.24%)p 3.30( 76.66%)d 0.00( 0.10%) -0.0002 0.4819 -0.0073 0.0095 -0.0001 -0.8457 0.0024 0.0000 0.0050 0.2266 0.0012 -0.0004 -0.0014 0.0096 -0.0015 0.0008 0.0002 -0.0109 -0.0081 -0.0026 -0.0004 -0.0014 0.0007 0.0196 0.0136 -0.0126 -0.0066 ( 37.00%) -0.6083* N 7 s( 35.76%)p 1.80( 64.18%)d 0.00( 0.06%) 0.0001 0.5965 0.0412 0.0001 0.0006 0.7771 0.0274 -0.0176 0.0002 -0.1877 -0.0058 0.0036 -0.0001 -0.0389 -0.0004 0.0006 -0.0000 -0.0107 -0.0004 -0.0029 0.0001 -0.0062 0.0001 0.0199 0.0009 -0.0081 -0.0007 322. (0.06963) BD*( 1) N 7 - O 8 ( 51.22%) 0.7157* N 7 s( 31.80%)p 2.14( 68.10%)d 0.00( 0.10%) 0.0001 0.5633 -0.0255 -0.0011 -0.0006 -0.2404 0.0339 -0.0051 0.0017 0.7376 -0.0395 -0.0042 -0.0019 0.2756 -0.0240 -0.0037 -0.0012 -0.0112 -0.0038 -0.0071 -0.0019 0.0113 0.0060 -0.0214 -0.0053 -0.0122 -0.0011 ( 48.78%) -0.6984* O 8 s( 24.05%)p 3.14( 75.53%)d 0.02( 0.43%) 0.0000 0.4899 -0.0210 -0.0060 -0.0001 0.2158 -0.0010 -0.0031 -0.0000 -0.6775 0.0288 0.0058 -0.0011 -0.4986 0.0158 0.0007 -0.0006 -0.0231 -0.0015 -0.0154 -0.0003 0.0454 0.0032 -0.0365 -0.0029 -0.0083 -0.0011 323. (0.06512) BD*( 1) N 7 - O 9 ( 51.09%) 0.7148* N 7 s( 32.13%)p 2.11( 67.78%)d 0.00( 0.10%) 0.0001 0.5662 -0.0260 -0.0012 -0.0006 -0.5778 0.0499 -0.0024 0.0026 -0.5561 0.0158 0.0038 0.0007 -0.1769 0.0221 0.0053 0.0016 0.0237 0.0071 0.0103 0.0039 0.0079 0.0036 -0.0011 0.0005 -0.0118 -0.0017 ( 48.91%) -0.6994* O 9 s( 24.52%)p 3.06( 75.06%)d 0.02( 0.42%) 0.0000 0.4946 -0.0234 0.0051 -0.0001 0.5491 -0.0171 -0.0076 0.0000 0.5062 -0.0257 -0.0055 0.0007 0.4377 -0.0153 -0.0015 0.0004 0.0455 0.0034 0.0322 0.0017 0.0291 0.0023 0.0009 -0.0001 -0.0133 -0.0013 324. (0.60625) BD*( 2) N 7 - O 9 ( 60.04%) 0.7749* N 7 s( 0.12%)p99.99( 99.66%)d 1.71( 0.21%) -0.0000 -0.0344 0.0069 -0.0017 0.0003 -0.0062 -0.0065 -0.0047 0.0001 -0.3284 -0.0250 -0.0066 -0.0032 0.9419 0.0248 0.0150 0.0045 0.0080 0.0003 -0.0234 -0.0018 -0.0199 0.0003 -0.0157 0.0010 -0.0293 0.0018 ( 39.96%) -0.6321* O 9 s( 0.40%)p99.99( 99.30%)d 0.75( 0.30%) -0.0000 -0.0634 0.0020 -0.0009 0.0000 -0.1307 0.0010 -0.0006 0.0005 -0.5210 0.0088 -0.0010 0.0012 0.8392 -0.0066 0.0100 -0.0011 -0.0260 -0.0004 0.0290 0.0000 0.0169 0.0005 0.0118 0.0008 0.0327 0.0008 325. (0.00388) BD*( 1) C 10 - O 11 ( 65.37%) 0.8085* C 10 s( 31.97%)p 2.12( 67.90%)d 0.00( 0.13%) 0.0000 0.5612 -0.0688 -0.0014 -0.0022 0.6027 -0.0324 -0.0070 -0.0007 0.5500 -0.0719 0.0009 0.0005 0.0836 -0.0101 -0.0038 0.0008 0.0267 -0.0103 0.0065 -0.0022 0.0056 -0.0045 0.0037 -0.0016 -0.0179 0.0012 ( 34.63%) -0.5885* O 11 s( 41.27%)p 1.41( 58.23%)d 0.01( 0.50%) 0.0000 0.6419 -0.0254 0.0012 -0.0002 -0.5064 0.0130 -0.0019 -0.0003 -0.5232 0.0065 0.0004 -0.0003 -0.2278 0.0039 -0.0011 -0.0000 0.0585 0.0024 0.0181 0.0008 0.0208 0.0007 -0.0011 0.0005 -0.0285 -0.0011 326. (0.07931) BD*( 2) C 10 - O 11 ( 66.56%) 0.8159* C 10 s( 0.31%)p99.99( 99.57%)d 0.39( 0.12%) 0.0000 0.0542 -0.0112 0.0015 -0.0003 -0.3066 -0.0152 -0.0091 -0.0032 0.1355 -0.0041 0.0018 0.0019 0.9390 0.0227 0.0245 0.0086 -0.0023 -0.0004 0.0223 -0.0033 0.0209 -0.0026 -0.0109 0.0013 0.0100 -0.0030 ( 33.44%) -0.5783* O 11 s( 0.26%)p99.99( 99.39%)d 1.30( 0.34%) 0.0000 0.0514 -0.0022 -0.0008 -0.0000 -0.3996 0.0063 0.0001 0.0010 0.0534 -0.0014 0.0001 -0.0002 0.9117 -0.0124 0.0016 -0.0030 0.0160 0.0002 -0.0314 -0.0008 -0.0383 -0.0005 0.0175 0.0007 -0.0208 -0.0004 327. (0.05910) BD*( 1) C 10 - H 12 ( 41.33%) 0.6428* C 10 s( 32.10%)p 2.11( 67.80%)d 0.00( 0.10%) -0.0002 0.5652 0.0393 -0.0025 0.0009 -0.7189 -0.0192 0.0114 0.0021 0.2602 -0.0088 0.0010 -0.0074 -0.3046 -0.0099 0.0024 -0.0004 -0.0139 -0.0028 0.0173 0.0062 -0.0046 -0.0008 0.0204 0.0002 -0.0039 -0.0027 ( 58.67%) -0.7660* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0075 0.0013 0.0171 -0.0076 0.0056 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 88.5 343.6 89.1 344.4 1.0 92.1 162.6 1.2 2. BD ( 2) C 1 - C 2 88.5 343.6 3.0 100.4 89.9 3.2 110.6 89.6 7. BD ( 1) C 3 - C 4 93.3 103.5 93.1 104.6 1.1 86.5 282.3 1.3 8. BD ( 2) C 3 - C 4 93.3 103.5 177.0 281.8 89.8 176.7 279.6 89.9 10. BD ( 1) C 4 - C 5 91.2 162.3 91.3 163.7 1.4 -- -- -- 11. BD ( 1) C 4 - H 13 92.6 44.6 92.0 43.6 1.1 -- -- -- 12. BD ( 1) C 5 - C 6 88.0 224.9 87.2 221.9 3.1 91.2 48.2 3.4 13. BD ( 2) C 5 - C 6 88.0 224.9 5.1 91.3 91.5 178.5 236.6 89.5 14. BD ( 1) C 5 - C 10 96.8 99.6 95.2 101.8 2.7 81.0 280.3 2.3 15. BD ( 1) C 6 - N 7 88.2 165.9 89.4 164.9 1.5 92.7 346.4 1.1 16. BD ( 1) N 7 - O 8 65.3 105.5 71.2 106.9 6.0 125.5 288.2 11.0 17. BD ( 1) N 7 - O 9 112.1 225.1 101.1 225.4 11.0 59.2 42.2 9.0 18. BD ( 2) N 7 - O 9 112.1 225.1 159.8 87.3 83.4 147.9 75.8 84.0 19. BD ( 1) C 10 - O 11 78.7 44.1 84.5 40.4 6.9 107.4 226.2 6.4 20. BD ( 2) C 10 - O 11 78.7 44.1 19.9 158.0 87.2 23.8 172.5 86.2 21. BD ( 1) C 10 - H 12 111.2 163.2 112.2 161.3 2.0 -- -- -- 34. LP ( 2) O 8 -- -- 78.2 11.3 -- -- -- -- 35. LP ( 3) O 8 -- -- 33.9 264.8 -- -- -- -- 37. LP ( 2) O 9 -- -- 105.4 320.7 -- -- -- -- 38. LP ( 1) O 11 -- -- 78.3 44.3 -- -- -- -- 39. LP ( 2) O 11 -- -- 71.7 310.2 -- -- -- -- 308. BD*( 2) C 1 - C 2 88.5 343.6 3.0 100.4 89.9 3.2 110.6 89.6 314. BD*( 2) C 3 - C 4 93.3 103.5 177.0 281.8 89.8 176.7 279.6 89.9 319. BD*( 2) C 5 - C 6 88.0 224.9 5.1 91.3 91.5 178.5 236.6 89.5 321. BD*( 1) C 6 - N 7 88.2 165.9 89.4 164.9 1.5 92.7 346.4 1.1 324. BD*( 2) N 7 - O 9 112.1 225.1 159.8 87.3 83.4 147.9 75.8 84.0 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 - C 2 / 84. RY*( 1) C 3 1.25 1.97 0.045 1. BD ( 1) C 1 - C 2 / 85. RY*( 2) C 3 1.33 2.05 0.047 1. BD ( 1) C 1 - C 2 /150. RY*( 1) C 6 2.35 1.88 0.060 1. BD ( 1) C 1 - C 2 /309. BD*( 1) C 1 - C 6 3.11 1.26 0.056 1. BD ( 1) C 1 - C 2 /310. BD*( 1) C 1 - H 16 1.25 1.14 0.034 1. BD ( 1) C 1 - C 2 /311. BD*( 1) C 2 - C 3 2.55 1.27 0.051 1. BD ( 1) C 1 - C 2 /312. BD*( 1) C 2 - H 15 0.87 1.14 0.028 1. BD ( 1) C 1 - C 2 /315. BD*( 1) C 3 - H 14 2.36 1.15 0.047 1. BD ( 1) C 1 - C 2 /321. BD*( 1) C 6 - N 7 4.07 0.98 0.058 2. BD ( 2) C 1 - C 2 / 88. RY*( 5) C 3 1.17 0.92 0.032 2. BD ( 2) C 1 - C 2 /314. BD*( 2) C 3 - C 4 18.70 0.29 0.067 2. BD ( 2) C 1 - C 2 /319. BD*( 2) C 5 - C 6 22.14 0.27 0.070 3. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 2 1.37 2.02 0.047 3. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 2 1.35 2.06 0.047 3. BD ( 1) C 1 - C 6 /128. RY*( 1) C 5 0.54 2.18 0.031 3. BD ( 1) C 1 - C 6 /129. RY*( 2) C 5 1.01 2.09 0.041 3. BD ( 1) C 1 - C 6 /172. RY*( 1) N 7 0.87 1.84 0.036 3. BD ( 1) C 1 - C 6 /307. BD*( 1) C 1 - C 2 2.67 1.29 0.053 3. BD ( 1) C 1 - C 6 /310. BD*( 1) C 1 - H 16 1.21 1.16 0.033 3. BD ( 1) C 1 - C 6 /312. BD*( 1) C 2 - H 15 2.22 1.16 0.045 3. BD ( 1) C 1 - C 6 /318. BD*( 1) C 5 - C 6 5.10 1.28 0.072 3. BD ( 1) C 1 - C 6 /320. BD*( 1) C 5 - C 10 3.20 1.14 0.054 3. BD ( 1) C 1 - C 6 /322. BD*( 1) N 7 - O 8 2.14 1.14 0.044 4. BD ( 1) C 1 - H 16 / 62. RY*( 1) C 2 1.23 1.81 0.042 4. BD ( 1) C 1 - H 16 /151. RY*( 2) C 6 1.02 1.81 0.038 4. BD ( 1) C 1 - H 16 /155. RY*( 6) C 6 0.57 2.36 0.033 4. BD ( 1) C 1 - H 16 /307. BD*( 1) C 1 - C 2 0.86 1.09 0.027 4. BD ( 1) C 1 - H 16 /309. BD*( 1) C 1 - C 6 0.75 1.08 0.025 4. BD ( 1) C 1 - H 16 /311. BD*( 1) C 2 - C 3 3.53 1.09 0.055 4. BD ( 1) C 1 - H 16 /312. BD*( 1) C 2 - H 15 0.54 0.96 0.020 4. BD ( 1) C 1 - H 16 /318. BD*( 1) C 5 - C 6 4.54 1.08 0.062 4. BD ( 1) C 1 - H 16 /321. BD*( 1) C 6 - N 7 1.37 0.79 0.030 5. BD ( 1) C 2 - C 3 / 40. RY*( 1) C 1 0.82 2.01 0.036 5. BD ( 1) C 2 - C 3 / 41. RY*( 2) C 1 1.99 1.76 0.053 5. BD ( 1) C 2 - C 3 /106. RY*( 1) C 4 0.75 2.07 0.035 5. BD ( 1) C 2 - C 3 /107. RY*( 2) C 4 2.10 1.73 0.054 5. BD ( 1) C 2 - C 3 /307. BD*( 1) C 1 - C 2 2.55 1.27 0.051 5. BD ( 1) C 2 - C 3 /310. BD*( 1) C 1 - H 16 2.56 1.14 0.048 5. BD ( 1) C 2 - C 3 /312. BD*( 1) C 2 - H 15 0.97 1.14 0.030 5. BD ( 1) C 2 - C 3 /313. BD*( 1) C 3 - C 4 2.64 1.28 0.052 5. BD ( 1) C 2 - C 3 /315. BD*( 1) C 3 - H 14 0.93 1.14 0.029 5. BD ( 1) C 2 - C 3 /317. BD*( 1) C 4 - H 13 2.51 1.15 0.048 6. BD ( 1) C 2 - H 15 / 40. RY*( 1) C 1 1.59 1.83 0.048 6. BD ( 1) C 2 - H 15 / 44. RY*( 5) C 1 0.50 2.47 0.032 6. BD ( 1) C 2 - H 15 / 84. RY*( 1) C 3 1.48 1.78 0.046 6. BD ( 1) C 2 - H 15 /307. BD*( 1) C 1 - C 2 0.59 1.09 0.023 6. BD ( 1) C 2 - H 15 /309. BD*( 1) C 1 - C 6 3.80 1.08 0.057 6. BD ( 1) C 2 - H 15 /311. BD*( 1) C 2 - C 3 0.58 1.09 0.023 6. BD ( 1) C 2 - H 15 /313. BD*( 1) C 3 - C 4 3.69 1.10 0.057 6. BD ( 1) C 2 - H 15 /315. BD*( 1) C 3 - H 14 0.50 0.96 0.020 7. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 2 1.27 2.00 0.045 7. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 2 1.34 2.04 0.047 7. BD ( 1) C 3 - C 4 /128. RY*( 1) C 5 2.05 2.16 0.060 7. BD ( 1) C 3 - C 4 /129. RY*( 2) C 5 0.50 2.07 0.029 7. BD ( 1) C 3 - C 4 /311. BD*( 1) C 2 - C 3 2.60 1.27 0.051 7. BD ( 1) C 3 - C 4 /312. BD*( 1) C 2 - H 15 2.44 1.14 0.047 7. BD ( 1) C 3 - C 4 /315. BD*( 1) C 3 - H 14 0.96 1.14 0.030 7. BD ( 1) C 3 - C 4 /316. BD*( 1) C 4 - C 5 2.93 1.27 0.054 7. BD ( 1) C 3 - C 4 /317. BD*( 1) C 4 - H 13 1.13 1.15 0.032 7. BD ( 1) C 3 - C 4 /320. BD*( 1) C 5 - C 10 2.81 1.12 0.051 8. BD ( 2) C 3 - C 4 / 65. RY*( 4) C 2 0.86 0.89 0.027 8. BD ( 2) C 3 - C 4 /308. BD*( 2) C 1 - C 2 20.01 0.28 0.068 8. BD ( 2) C 3 - C 4 /319. BD*( 2) C 5 - C 6 21.84 0.27 0.069 9. BD ( 1) C 3 - H 14 / 62. RY*( 1) C 2 1.48 1.81 0.046 9. BD ( 1) C 3 - H 14 /106. RY*( 1) C 4 1.55 1.88 0.048 9. BD ( 1) C 3 - H 14 /110. RY*( 5) C 4 0.53 2.46 0.032 9. BD ( 1) C 3 - H 14 /307. BD*( 1) C 1 - C 2 3.74 1.09 0.057 9. BD ( 1) C 3 - H 14 /311. BD*( 1) C 2 - C 3 0.56 1.08 0.022 9. BD ( 1) C 3 - H 14 /312. BD*( 1) C 2 - H 15 0.51 0.95 0.020 9. BD ( 1) C 3 - H 14 /313. BD*( 1) C 3 - C 4 0.62 1.09 0.023 9. BD ( 1) C 3 - H 14 /316. BD*( 1) C 4 - C 5 3.87 1.08 0.058 10. BD ( 1) C 4 - C 5 / 84. RY*( 1) C 3 1.30 1.96 0.045 10. BD ( 1) C 4 - C 5 / 85. RY*( 2) C 3 1.36 2.04 0.047 10. BD ( 1) C 4 - C 5 /151. RY*( 2) C 6 1.76 1.99 0.053 10. BD ( 1) C 4 - C 5 /238. RY*( 1) C 10 0.94 1.91 0.038 10. BD ( 1) C 4 - C 5 /244. RY*( 7) C 10 0.62 3.48 0.042 10. BD ( 1) C 4 - C 5 /313. BD*( 1) C 3 - C 4 2.64 1.27 0.052 10. BD ( 1) C 4 - C 5 /315. BD*( 1) C 3 - H 14 2.19 1.13 0.045 10. BD ( 1) C 4 - C 5 /317. BD*( 1) C 4 - H 13 0.90 1.15 0.029 10. BD ( 1) C 4 - C 5 /318. BD*( 1) C 5 - C 6 3.88 1.25 0.062 10. BD ( 1) C 4 - C 5 /320. BD*( 1) C 5 - C 10 1.50 1.11 0.037 10. BD ( 1) C 4 - C 5 /321. BD*( 1) C 6 - N 7 4.87 0.97 0.063 10. BD ( 1) C 4 - C 5 /327. BD*( 1) C 10 - H 12 1.04 1.09 0.030 11. BD ( 1) C 4 - H 13 / 84. RY*( 1) C 3 1.26 1.77 0.042 11. BD ( 1) C 4 - H 13 /128. RY*( 1) C 5 1.47 1.96 0.048 11. BD ( 1) C 4 - H 13 /130. RY*( 3) C 5 0.61 1.73 0.029 11. BD ( 1) C 4 - H 13 /311. BD*( 1) C 2 - C 3 3.77 1.08 0.057 11. BD ( 1) C 4 - H 13 /313. BD*( 1) C 3 - C 4 0.69 1.09 0.025 11. BD ( 1) C 4 - H 13 /315. BD*( 1) C 3 - H 14 0.57 0.95 0.021 11. BD ( 1) C 4 - H 13 /316. BD*( 1) C 4 - C 5 0.76 1.07 0.025 11. BD ( 1) C 4 - H 13 /318. BD*( 1) C 5 - C 6 4.60 1.06 0.063 12. BD ( 1) C 5 - C 6 / 40. RY*( 1) C 1 1.25 2.03 0.045 12. BD ( 1) C 5 - C 6 / 41. RY*( 2) C 1 0.54 1.78 0.028 12. BD ( 1) C 5 - C 6 /106. RY*( 1) C 4 1.42 2.09 0.049 12. BD ( 1) C 5 - C 6 /172. RY*( 1) N 7 0.86 1.84 0.036 12. BD ( 1) C 5 - C 6 /240. RY*( 3) C 10 0.69 1.74 0.031 12. BD ( 1) C 5 - C 6 /309. BD*( 1) C 1 - C 6 4.77 1.28 0.070 12. BD ( 1) C 5 - C 6 /310. BD*( 1) C 1 - H 16 1.80 1.16 0.041 12. BD ( 1) C 5 - C 6 /316. BD*( 1) C 4 - C 5 3.49 1.28 0.060 12. BD ( 1) C 5 - C 6 /317. BD*( 1) C 4 - H 13 2.00 1.17 0.043 12. BD ( 1) C 5 - C 6 /320. BD*( 1) C 5 - C 10 1.53 1.14 0.038 12. BD ( 1) C 5 - C 6 /323. BD*( 1) N 7 - O 9 1.94 1.14 0.042 12. BD ( 1) C 5 - C 6 /325. BD*( 1) C 10 - O 11 0.77 1.34 0.029 13. BD ( 2) C 5 - C 6 / 42. RY*( 3) C 1 1.27 0.79 0.031 13. BD ( 2) C 5 - C 6 /109. RY*( 4) C 4 0.61 1.07 0.025 13. BD ( 2) C 5 - C 6 /177. RY*( 6) N 7 0.53 1.27 0.026 13. BD ( 2) C 5 - C 6 /308. BD*( 2) C 1 - C 2 19.21 0.30 0.068 13. BD ( 2) C 5 - C 6 /314. BD*( 2) C 3 - C 4 17.30 0.30 0.066 13. BD ( 2) C 5 - C 6 /324. BD*( 2) N 7 - O 9 21.99 0.15 0.055 13. BD ( 2) C 5 - C 6 /326. BD*( 2) C 10 - O 11 12.43 0.29 0.058 14. BD ( 1) C 5 - C 10 /106. RY*( 1) C 4 1.33 2.02 0.046 14. BD ( 1) C 5 - C 10 /150. RY*( 1) C 6 1.10 1.83 0.040 14. BD ( 1) C 5 - C 10 /151. RY*( 2) C 6 0.71 1.94 0.033 14. BD ( 1) C 5 - C 10 /260. RY*( 1) O 11 1.33 1.52 0.040 14. BD ( 1) C 5 - C 10 /309. BD*( 1) C 1 - C 6 2.67 1.21 0.051 14. BD ( 1) C 5 - C 10 /313. BD*( 1) C 3 - C 4 2.77 1.23 0.052 14. BD ( 1) C 5 - C 10 /316. BD*( 1) C 4 - C 5 1.84 1.21 0.042 14. BD ( 1) C 5 - C 10 /318. BD*( 1) C 5 - C 6 1.96 1.21 0.043 14. BD ( 1) C 5 - C 10 /325. BD*( 1) C 10 - O 11 0.64 1.27 0.025 15. BD ( 1) C 6 - N 7 / 40. RY*( 1) C 1 0.98 2.11 0.041 15. BD ( 1) C 6 - N 7 /128. RY*( 1) C 5 1.12 2.25 0.045 15. BD ( 1) C 6 - N 7 /194. RY*( 1) O 8 1.65 1.60 0.046 15. BD ( 1) C 6 - N 7 /216. RY*( 1) O 9 1.61 1.60 0.045 15. BD ( 1) C 6 - N 7 /307. BD*( 1) C 1 - C 2 1.65 1.37 0.042 15. BD ( 1) C 6 - N 7 /309. BD*( 1) C 1 - C 6 0.56 1.35 0.025 15. BD ( 1) C 6 - N 7 /316. BD*( 1) C 4 - C 5 1.61 1.36 0.042 15. BD ( 1) C 6 - N 7 /318. BD*( 1) C 5 - C 6 0.61 1.35 0.026 16. BD ( 1) N 7 - O 8 / 35. LP ( 3) O 8 2.93 0.80 0.081 16. BD ( 1) N 7 - O 8 /151. RY*( 2) C 6 1.42 2.36 0.052 16. BD ( 1) N 7 - O 8 /172. RY*( 1) N 7 0.76 2.19 0.036 16. BD ( 1) N 7 - O 8 /309. BD*( 1) C 1 - C 6 0.61 1.63 0.028 16. BD ( 1) N 7 - O 8 /321. BD*( 1) C 6 - N 7 0.74 1.34 0.029 17. BD ( 1) N 7 - O 9 /150. RY*( 1) C 6 1.24 2.25 0.047 17. BD ( 1) N 7 - O 9 /151. RY*( 2) C 6 0.58 2.37 0.033 17. BD ( 1) N 7 - O 9 /172. RY*( 1) N 7 0.72 2.19 0.036 17. BD ( 1) N 7 - O 9 /318. BD*( 1) C 5 - C 6 0.68 1.63 0.030 17. BD ( 1) N 7 - O 9 /321. BD*( 1) C 6 - N 7 0.76 1.35 0.029 18. BD ( 2) N 7 - O 9 / 35. LP ( 3) O 8 12.39 0.18 0.079 18. BD ( 2) N 7 - O 9 /195. RY*( 2) O 8 1.17 1.40 0.036 18. BD ( 2) N 7 - O 9 /319. BD*( 2) C 5 - C 6 3.44 0.47 0.040 18. BD ( 2) N 7 - O 9 /324. BD*( 2) N 7 - O 9 7.01 0.34 0.052 19. BD ( 1) C 10 - O 11 /129. RY*( 2) C 5 1.41 2.43 0.052 19. BD ( 1) C 10 - O 11 /238. RY*( 1) C 10 1.35 2.27 0.050 19. BD ( 1) C 10 - O 11 /318. BD*( 1) C 5 - C 6 1.35 1.62 0.042 19. BD ( 1) C 10 - O 11 /320. BD*( 1) C 5 - C 10 0.86 1.48 0.032 20. BD ( 2) C 10 - O 11 /319. BD*( 2) C 5 - C 6 4.78 0.39 0.043 21. BD ( 1) C 10 - H 12 /128. RY*( 1) C 5 0.76 1.98 0.035 21. BD ( 1) C 10 - H 12 /129. RY*( 2) C 5 0.56 1.89 0.029 21. BD ( 1) C 10 - H 12 /260. RY*( 1) O 11 1.18 1.40 0.036 21. BD ( 1) C 10 - H 12 /316. BD*( 1) C 4 - C 5 2.80 1.09 0.049 22. CR ( 1) C 1 / 63. RY*( 2) C 2 1.47 11.37 0.115 22. CR ( 1) C 1 /151. RY*( 2) C 6 1.93 11.33 0.132 22. CR ( 1) C 1 /311. BD*( 1) C 2 - C 3 0.70 10.61 0.077 22. CR ( 1) C 1 /318. BD*( 1) C 5 - C 6 1.07 10.59 0.096 23. CR ( 1) C 2 / 41. RY*( 2) C 1 1.16 11.10 0.101 23. CR ( 1) C 2 / 85. RY*( 2) C 3 1.46 11.38 0.115 23. CR ( 1) C 2 /309. BD*( 1) C 1 - C 6 0.72 10.60 0.078 23. CR ( 1) C 2 /313. BD*( 1) C 3 - C 4 0.68 10.62 0.076 24. CR ( 1) C 3 / 63. RY*( 2) C 2 1.53 11.37 0.118 24. CR ( 1) C 3 /107. RY*( 2) C 4 1.03 11.06 0.095 24. CR ( 1) C 3 /307. BD*( 1) C 1 - C 2 0.67 10.61 0.076 24. CR ( 1) C 3 /316. BD*( 1) C 4 - C 5 0.72 10.60 0.078 25. CR ( 1) C 4 / 85. RY*( 2) C 3 1.53 11.37 0.118 25. CR ( 1) C 4 /129. RY*( 2) C 5 1.93 11.40 0.132 25. CR ( 1) C 4 /311. BD*( 1) C 2 - C 3 0.72 10.60 0.078 25. CR ( 1) C 4 /318. BD*( 1) C 5 - C 6 0.85 10.59 0.085 25. CR ( 1) C 4 /320. BD*( 1) C 5 - C 10 0.59 10.45 0.071 26. CR ( 1) C 5 /107. RY*( 2) C 4 1.61 11.08 0.119 26. CR ( 1) C 5 /150. RY*( 1) C 6 1.52 11.23 0.117 26. CR ( 1) C 5 /309. BD*( 1) C 1 - C 6 0.88 10.61 0.087 26. CR ( 1) C 5 /313. BD*( 1) C 3 - C 4 0.71 10.63 0.078 26. CR ( 1) C 5 /316. BD*( 1) C 4 - C 5 0.64 10.61 0.074 26. CR ( 1) C 5 /321. BD*( 1) C 6 - N 7 0.70 10.33 0.078 27. CR ( 1) C 6 / 41. RY*( 2) C 1 1.54 11.15 0.117 27. CR ( 1) C 6 /128. RY*( 1) C 5 0.91 11.55 0.092 27. CR ( 1) C 6 /129. RY*( 2) C 5 0.95 11.46 0.093 27. CR ( 1) C 6 /173. RY*( 2) N 7 0.64 11.37 0.077 27. CR ( 1) C 6 /307. BD*( 1) C 1 - C 2 0.61 10.66 0.072 27. CR ( 1) C 6 /309. BD*( 1) C 1 - C 6 0.78 10.65 0.082 27. CR ( 1) C 6 /316. BD*( 1) C 4 - C 5 0.58 10.66 0.071 27. CR ( 1) C 6 /318. BD*( 1) C 5 - C 6 0.68 10.65 0.077 27. CR ( 1) C 6 /320. BD*( 1) C 5 - C 10 0.86 10.51 0.086 27. CR ( 1) C 6 /321. BD*( 1) C 6 - N 7 1.02 10.37 0.094 28. CR ( 1) N 7 /150. RY*( 1) C 6 0.84 15.57 0.102 28. CR ( 1) N 7 /151. RY*( 2) C 6 0.52 15.69 0.081 29. CR ( 1) O 8 /172. RY*( 1) N 7 2.85 20.05 0.214 29. CR ( 1) O 8 /173. RY*( 2) N 7 0.68 20.21 0.105 29. CR ( 1) O 8 /321. BD*( 1) C 6 - N 7 0.97 19.21 0.125 29. CR ( 1) O 8 /323. BD*( 1) N 7 - O 9 0.68 19.35 0.104 30. CR ( 1) O 9 /172. RY*( 1) N 7 2.78 20.05 0.212 30. CR ( 1) O 9 /173. RY*( 2) N 7 0.78 20.21 0.112 30. CR ( 1) O 9 /321. BD*( 1) C 6 - N 7 0.98 19.21 0.126 30. CR ( 1) O 9 /322. BD*( 1) N 7 - O 8 0.76 19.35 0.110 31. CR ( 1) C 10 /128. RY*( 1) C 5 1.08 11.58 0.100 31. CR ( 1) C 10 /318. BD*( 1) C 5 - C 6 0.69 10.68 0.077 32. CR ( 1) O 11 /238. RY*( 1) C 10 5.62 20.06 0.301 33. LP ( 1) O 8 / 35. LP ( 3) O 8 0.88 0.52 0.035 33. LP ( 1) O 8 /172. RY*( 1) N 7 6.12 1.91 0.097 33. LP ( 1) O 8 /173. RY*( 2) N 7 0.75 2.07 0.035 33. LP ( 1) O 8 /175. RY*( 4) N 7 1.17 2.60 0.049 33. LP ( 1) O 8 /176. RY*( 5) N 7 1.04 3.15 0.051 33. LP ( 1) O 8 /321. BD*( 1) C 6 - N 7 4.45 1.07 0.063 33. LP ( 1) O 8 /323. BD*( 1) N 7 - O 9 2.11 1.22 0.046 34. LP ( 2) O 8 /172. RY*( 1) N 7 0.69 1.41 0.029 34. LP ( 2) O 8 /173. RY*( 2) N 7 1.64 1.57 0.046 34. LP ( 2) O 8 /175. RY*( 4) N 7 1.08 2.09 0.043 34. LP ( 2) O 8 /309. BD*( 1) C 1 - C 6 0.54 0.85 0.019 34. LP ( 2) O 8 /321. BD*( 1) C 6 - N 7 11.80 0.56 0.073 34. LP ( 2) O 8 /323. BD*( 1) N 7 - O 9 20.81 0.71 0.109 34. LP ( 2) O 8 /324. BD*( 2) N 7 - O 9 1.89 0.17 0.018 34. LP ( 2) O 8 /326. BD*( 2) C 10 - O 11 0.99 0.31 0.016 35. LP ( 3) O 8 /174. RY*( 3) N 7 2.69 2.09 0.079 35. LP ( 3) O 8 /195. RY*( 2) O 8 0.52 1.21 0.027 35. LP ( 3) O 8 /322. BD*( 1) N 7 - O 8 6.78 0.69 0.070 35. LP ( 3) O 8 /324. BD*( 2) N 7 - O 9 161.69 0.15 0.143 36. LP ( 1) O 9 /172. RY*( 1) N 7 6.08 1.91 0.096 36. LP ( 1) O 9 /173. RY*( 2) N 7 0.87 2.07 0.038 36. LP ( 1) O 9 /175. RY*( 4) N 7 1.97 2.60 0.064 36. LP ( 1) O 9 /321. BD*( 1) C 6 - N 7 4.21 1.07 0.061 36. LP ( 1) O 9 /322. BD*( 1) N 7 - O 8 2.57 1.21 0.050 37. LP ( 2) O 9 / 35. LP ( 3) O 8 1.83 0.01 0.007 37. LP ( 2) O 9 /172. RY*( 1) N 7 0.73 1.40 0.029 37. LP ( 2) O 9 /173. RY*( 2) N 7 1.76 1.56 0.048 37. LP ( 2) O 9 /175. RY*( 4) N 7 0.52 2.09 0.030 37. LP ( 2) O 9 /176. RY*( 5) N 7 0.76 2.64 0.041 37. LP ( 2) O 9 /318. BD*( 1) C 5 - C 6 0.54 0.84 0.019 37. LP ( 2) O 9 /321. BD*( 1) C 6 - N 7 12.90 0.56 0.076 37. LP ( 2) O 9 /322. BD*( 1) N 7 - O 8 20.94 0.70 0.109 38. LP ( 1) O 11 /238. RY*( 1) C 10 14.01 1.90 0.146 38. LP ( 1) O 11 /246. RY*( 9) C 10 0.52 2.10 0.030 38. LP ( 1) O 11 /257. RY*( 20) C 10 0.64 2.88 0.038 38. LP ( 1) O 11 /261. RY*( 2) O 11 0.51 2.16 0.030 38. LP ( 1) O 11 /320. BD*( 1) C 5 - C 10 1.08 1.10 0.031 38. LP ( 1) O 11 /327. BD*( 1) C 10 - H 12 0.51 1.07 0.021 39. LP ( 2) O 11 /239. RY*( 2) C 10 1.89 2.15 0.059 39. LP ( 2) O 11 /282. RY*( 1) H 12 0.54 0.84 0.020 39. LP ( 2) O 11 /320. BD*( 1) C 5 - C 10 20.35 0.67 0.106 39. LP ( 2) O 11 /327. BD*( 1) C 10 - H 12 21.85 0.64 0.107 308. BD*( 2) C 1 - C 2 / 42. RY*( 3) C 1 1.37 0.50 0.060 308. BD*( 2) C 1 - C 2 / 65. RY*( 4) C 2 1.29 0.61 0.065 314. BD*( 2) C 3 - C 4 / 88. RY*( 5) C 3 0.96 0.63 0.058 314. BD*( 2) C 3 - C 4 /109. RY*( 4) C 4 0.92 0.77 0.063 319. BD*( 2) C 5 - C 6 /131. RY*( 4) C 5 0.60 1.57 0.059 319. BD*( 2) C 5 - C 6 /314. BD*( 2) C 3 - C 4 214.53 0.01 0.084 321. BD*( 1) C 6 - N 7 /180. RY*( 9) N 7 0.96 1.36 0.142 321. BD*( 1) C 6 - N 7 /307. BD*( 1) C 1 - C 2 1.08 0.30 0.066 321. BD*( 1) C 6 - N 7 /310. BD*( 1) C 1 - H 16 1.58 0.16 0.059 321. BD*( 1) C 6 - N 7 /316. BD*( 1) C 4 - C 5 1.14 0.29 0.065 321. BD*( 1) C 6 - N 7 /320. BD*( 1) C 5 - C 10 2.50 0.14 0.058 324. BD*( 2) N 7 - O 9 /174. RY*( 3) N 7 2.70 1.94 0.117 324. BD*( 2) N 7 - O 9 /195. RY*( 2) O 8 1.13 1.06 0.056 324. BD*( 2) N 7 - O 9 /217. RY*( 2) O 9 2.51 1.05 0.083 324. BD*( 2) N 7 - O 9 /319. BD*( 2) C 5 - C 6 15.77 0.14 0.058 324. BD*( 2) N 7 - O 9 /323. BD*( 1) N 7 - O 9 4.11 0.54 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H5NO3) 1. BD ( 1) C 1 - C 2 1.97534 -0.74443 321(v),309(g),311(g),150(v) 315(v),85(v),84(v),310(g) 312(g) 2. BD ( 2) C 1 - C 2 1.62704 -0.29377 319(v),314(v),88(v) 3. BD ( 1) C 1 - C 6 1.97249 -0.75779 318(g),320(v),307(g),312(v) 322(v),62(v),63(v),310(g) 129(v),172(v),128(v) 4. BD ( 1) C 1 - H 16 1.97486 -0.55712 318(v),311(v),321(v),62(v) 151(v),307(g),309(g),155(v) 312(v) 5. BD ( 1) C 2 - C 3 1.97973 -0.74085 313(g),310(v),307(g),317(v) 107(v),41(v),312(g),315(g) 40(v),106(v) 6. BD ( 1) C 2 - H 15 1.97916 -0.55616 309(v),313(v),40(v),84(v) 307(g),311(g),44(v),315(v) 7. BD ( 1) C 3 - C 4 1.97940 -0.74248 316(g),320(v),311(g),312(v) 128(v),63(v),62(v),317(g) 315(g),129(v) 8. BD ( 2) C 3 - C 4 1.61974 -0.28977 319(v),308(v),65(v) 9. BD ( 1) C 3 - H 14 1.97929 -0.55371 316(v),307(v),106(v),62(v) 313(g),311(g),110(v),312(v) 10. BD ( 1) C 4 - C 5 1.96865 -0.73394 321(v),318(g),313(g),315(v) 151(v),320(g),85(v),84(v) 327(v),238(v),317(g),244(v) 11. BD ( 1) C 4 - H 13 1.97619 -0.54540 318(v),311(v),128(v),84(v) 316(g),313(g),130(v),315(v) 12. BD ( 1) C 5 - C 6 1.97190 -0.75755 309(g),316(g),317(v),323(v) 310(v),320(g),106(v),40(v) 172(v),325(v),240(v),41(v) 13. BD ( 2) C 5 - C 6 1.63620 -0.30561 324(v),308(v),314(v),326(v) 35(r),42(v),109(v),177(v) 14. BD ( 1) C 5 - C 10 1.97921 -0.68706 313(v),309(v),318(g),316(g) 260(v),106(v),150(v),151(v) 325(g) 15. BD ( 1) C 6 - N 7 1.98728 -0.83334 194(v),307(v),316(v),216(v) 128(v),40(v),35(v),318(g) 309(g) 16. BD ( 1) N 7 - O 8 1.99352 -1.10599 35(g),151(v),321(g),172(g) 309(v) 17. BD ( 1) N 7 - O 9 1.99548 -1.11072 35(v),150(v),321(g),172(g) 318(v),151(v) 18. BD ( 2) N 7 - O 9 1.98563 -0.49190 35(v),324(g),319(v),195(v) 19. BD ( 1) C 10 - O 11 1.99584 -1.09958 129(v),318(v),238(g),320(g) 20. BD ( 2) C 10 - O 11 1.97878 -0.41117 319(v) 21. BD ( 1) C 10 - H 12 1.98606 -0.56266 316(v),260(v),35(r),128(v) 319(v),129(v) 22. CR ( 1) C 1 1.99904 -10.07524 151(v),63(v),318(v),311(v) 321(v) 23. CR ( 1) C 2 1.99916 -10.07601 85(v),41(v),309(v),313(v) 24. CR ( 1) C 3 1.99915 -10.07339 63(v),107(v),316(v),307(v) 25. CR ( 1) C 4 1.99907 -10.06979 129(v),85(v),318(v),311(v) 320(v) 26. CR ( 1) C 5 1.99886 -10.08830 107(v),150(v),309(v),321(v) 313(v),316(g) 27. CR ( 1) C 6 1.99870 -10.13045 41(v),321(g),129(v),128(v) 320(v),309(g),318(g),173(v) 307(v),316(v) 28. CR ( 1) N 7 1.99943 -14.42922 150(v),35(v),151(v) 29. CR ( 1) O 8 1.99979 -18.96999 172(v),321(v),35(g),323(v) 173(v) 30. CR ( 1) O 9 1.99979 -18.96823 172(v),321(v),322(v),173(v) 31. CR ( 1) C 10 1.99937 -10.16039 128(v),318(v) 32. CR ( 1) O 11 1.99976 -18.88323 238(v) 33. LP ( 1) O 8 1.97995 -0.83212 172(v),321(v),35(g),323(v) 175(v),176(v),173(v),324(v) 34. LP ( 2) O 8 1.89776 -0.32457 323(v),321(v),324(v),173(v) 175(v),326(r),172(v),309(r) 35. LP ( 3) O 8 1.43624 -0.30998 324(v),322(g),174(v),195(g) 36. LP ( 1) O 9 1.98146 -0.83064 172(v),321(v),322(v),175(v) 173(v) 37. LP ( 2) O 9 1.89743 -0.32190 322(v),321(v),35(r),173(v) 176(v),172(v),318(r),175(v) 38. LP ( 1) O 11 1.98497 -0.72229 238(v),320(v),257(v),246(v) 327(v),261(g) 39. LP ( 2) O 11 1.88393 -0.29295 327(v),320(v),239(v),282(r) 40. RY*( 1) C 1 0.00651 1.27252 41. RY*( 2) C 1 0.00302 1.02149 42. RY*( 3) C 1 0.00118 0.48708 43. RY*( 4) C 1 0.00092 1.78453 44. RY*( 5) C 1 0.00054 1.91694 45. RY*( 6) C 1 0.00041 2.45189 46. RY*( 7) C 1 0.00035 1.81658 47. RY*( 8) C 1 0.00019 1.55118 48. RY*( 9) C 1 0.00016 1.96737 49. RY*( 10) C 1 0.00008 2.32598 50. RY*( 11) C 1 0.00008 1.81897 51. RY*( 12) C 1 0.00006 1.08593 52. RY*( 13) C 1 0.00003 2.42499 53. RY*( 14) C 1 0.00004 1.80032 54. RY*( 15) C 1 0.00000 20.11219 55. RY*( 16) C 1 0.00000 2.41148 56. RY*( 17) C 1 0.00001 1.90331 57. RY*( 18) C 1 0.00000 2.23432 58. RY*( 19) C 1 0.00000 2.60607 59. RY*( 20) C 1 0.00001 2.79507 60. RY*( 21) C 1 0.00001 2.80813 61. RY*( 22) C 1 0.00000 3.47139 62. RY*( 1) C 2 0.00607 1.25752 63. RY*( 2) C 2 0.00214 1.29839 64. RY*( 3) C 2 0.00074 1.52409 65. RY*( 4) C 2 0.00067 0.60039 66. RY*( 5) C 2 0.00061 1.80447 67. RY*( 6) C 2 0.00036 2.73815 68. RY*( 7) C 2 0.00018 2.45343 69. RY*( 8) C 2 0.00013 2.06629 70. RY*( 9) C 2 0.00010 1.37397 71. RY*( 10) C 2 0.00007 1.39426 72. RY*( 11) C 2 0.00005 2.66926 73. RY*( 12) C 2 0.00001 3.09296 74. RY*( 13) C 2 0.00001 2.21182 75. RY*( 14) C 2 0.00001 2.25709 76. RY*( 15) C 2 0.00002 2.47428 77. RY*( 16) C 2 0.00001 1.06755 78. RY*( 17) C 2 0.00000 1.61321 79. RY*( 18) C 2 0.00000 3.00647 80. RY*( 19) C 2 0.00000 19.98932 81. RY*( 20) C 2 0.00000 0.38725 82. RY*( 21) C 2 0.00000 2.72406 83. RY*( 22) C 2 0.00000 3.45260 84. RY*( 1) C 3 0.00609 1.22838 85. RY*( 2) C 3 0.00223 1.30454 86. RY*( 3) C 3 0.00085 1.78733 87. RY*( 4) C 3 0.00062 1.46581 88. RY*( 5) C 3 0.00058 0.62427 89. RY*( 6) C 3 0.00034 2.70761 90. RY*( 7) C 3 0.00019 2.24172 91. RY*( 8) C 3 0.00012 1.40450 92. RY*( 9) C 3 0.00006 2.34058 93. RY*( 10) C 3 0.00004 2.76121 94. RY*( 11) C 3 0.00003 2.92069 95. RY*( 12) C 3 0.00002 2.79668 96. RY*( 13) C 3 0.00002 1.61930 97. RY*( 14) C 3 0.00000 2.51894 98. RY*( 15) C 3 0.00000 1.59283 99. RY*( 16) C 3 0.00000 2.99763 100. RY*( 17) C 3 0.00000 19.38003 101. RY*( 18) C 3 0.00000 0.37861 102. RY*( 19) C 3 0.00000 2.65773 103. RY*( 20) C 3 0.00000 2.18232 104. RY*( 21) C 3 0.00000 1.24805 105. RY*( 22) C 3 0.00000 3.32442 106. RY*( 1) C 4 0.00641 1.33033 107. RY*( 2) C 4 0.00320 0.98922 108. RY*( 3) C 4 0.00079 1.68782 109. RY*( 4) C 4 0.00071 0.76707 110. RY*( 5) C 4 0.00058 1.90977 111. RY*( 6) C 4 0.00036 2.73798 112. RY*( 7) C 4 0.00031 1.62477 113. RY*( 8) C 4 0.00020 1.41307 114. RY*( 9) C 4 0.00015 2.12689 115. RY*( 10) C 4 0.00009 1.18500 116. RY*( 11) C 4 0.00008 1.30955 117. RY*( 12) C 4 0.00006 3.65804 118. RY*( 13) C 4 0.00004 1.86644 119. RY*( 14) C 4 0.00001 2.90997 120. RY*( 15) C 4 0.00001 2.67308 121. RY*( 16) C 4 0.00001 2.29313 122. RY*( 17) C 4 0.00000 19.05265 123. RY*( 18) C 4 0.00000 1.35720 124. RY*( 19) C 4 0.00000 2.77989 125. RY*( 20) C 4 0.00001 2.36486 126. RY*( 21) C 4 0.00000 2.66766 127. RY*( 22) C 4 0.00000 3.64383 128. RY*( 1) C 5 0.00711 1.41851 129. RY*( 2) C 5 0.00454 1.33228 130. RY*( 3) C 5 0.00116 1.18811 131. RY*( 4) C 5 0.00103 1.54692 132. RY*( 5) C 5 0.00078 2.26541 133. RY*( 6) C 5 0.00060 1.84293 134. RY*( 7) C 5 0.00047 2.37456 135. RY*( 8) C 5 0.00031 1.64203 136. RY*( 9) C 5 0.00025 2.86990 137. RY*( 10) C 5 0.00022 1.75872 138. RY*( 11) C 5 0.00014 2.49455 139. RY*( 12) C 5 0.00011 3.08987 140. RY*( 13) C 5 0.00007 2.77688 141. RY*( 14) C 5 0.00005 2.02605 142. RY*( 15) C 5 0.00004 3.06650 143. RY*( 16) C 5 0.00004 2.14275 144. RY*( 17) C 5 0.00001 19.55247 145. RY*( 18) C 5 0.00001 2.65242 146. RY*( 19) C 5 0.00000 0.70483 147. RY*( 20) C 5 0.00000 2.77646 148. RY*( 21) C 5 0.00001 1.97318 149. RY*( 22) C 5 0.00000 3.32391 150. RY*( 1) C 6 0.00704 1.14054 151. RY*( 2) C 6 0.00677 1.25749 152. RY*( 3) C 6 0.00133 1.18868 153. RY*( 4) C 6 0.00108 1.17151 154. RY*( 5) C 6 0.00077 1.95907 155. RY*( 6) C 6 0.00074 1.80513 156. RY*( 7) C 6 0.00063 2.39799 157. RY*( 8) C 6 0.00048 1.70711 158. RY*( 9) C 6 0.00043 2.26514 159. RY*( 10) C 6 0.00033 2.49045 160. RY*( 11) C 6 0.00016 3.40496 161. RY*( 12) C 6 0.00013 2.11788 162. RY*( 13) C 6 0.00010 2.19051 163. RY*( 14) C 6 0.00009 1.54771 164. RY*( 15) C 6 0.00004 1.69765 165. RY*( 16) C 6 0.00004 2.85598 166. RY*( 17) C 6 0.00003 2.92019 167. RY*( 18) C 6 0.00002 5.62936 168. RY*( 19) C 6 0.00000 2.84317 169. RY*( 20) C 6 0.00001 2.21841 170. RY*( 21) C 6 0.00000 14.85110 171. RY*( 22) C 6 0.00000 3.26251 172. RY*( 1) N 7 0.01577 1.08266 173. RY*( 2) N 7 0.00953 1.24208 174. RY*( 3) N 7 0.00729 1.78173 175. RY*( 4) N 7 0.00352 1.76579 176. RY*( 5) N 7 0.00319 2.32253 177. RY*( 6) N 7 0.00171 0.96753 178. RY*( 7) N 7 0.00051 1.79218 179. RY*( 8) N 7 0.00040 1.79486 180. RY*( 9) N 7 0.00028 1.59748 181. RY*( 10) N 7 0.00010 2.01012 182. RY*( 11) N 7 0.00005 1.68694 183. RY*( 12) N 7 0.00002 2.20736 184. RY*( 13) N 7 0.00002 1.28104 185. RY*( 14) N 7 0.00002 4.30822 186. RY*( 15) N 7 0.00002 3.52715 187. RY*( 16) N 7 0.00000 4.47052 188. RY*( 17) N 7 0.00000 33.91599 189. RY*( 18) N 7 0.00000 4.30761 190. RY*( 19) N 7 0.00000 3.66556 191. RY*( 20) N 7 0.00001 4.41747 192. RY*( 21) N 7 0.00000 3.77272 193. RY*( 22) N 7 0.00000 4.25905 194. RY*( 1) O 8 0.00330 0.76555 195. RY*( 2) O 8 0.00172 0.90382 196. RY*( 3) O 8 0.00066 1.08904 197. RY*( 4) O 8 0.00019 1.34246 198. RY*( 5) O 8 0.00015 1.83252 199. RY*( 6) O 8 0.00012 1.46093 200. RY*( 7) O 8 0.00005 1.74544 201. RY*( 8) O 8 0.00006 1.99844 202. RY*( 9) O 8 0.00003 1.74608 203. RY*( 10) O 8 0.00003 2.32051 204. RY*( 11) O 8 0.00003 2.76669 205. RY*( 12) O 8 0.00000 4.66041 206. RY*( 13) O 8 0.00000 3.83007 207. RY*( 14) O 8 0.00000 6.25551 208. RY*( 15) O 8 0.00000 4.96464 209. RY*( 16) O 8 0.00000 6.59540 210. RY*( 17) O 8 0.00000 49.35626 211. RY*( 18) O 8 0.00000 6.65171 212. RY*( 19) O 8 0.00001 1.10166 213. RY*( 20) O 8 0.00000 6.66345 214. RY*( 21) O 8 0.00001 1.86759 215. RY*( 22) O 8 0.00000 6.63607 216. RY*( 1) O 9 0.00323 0.76468 217. RY*( 2) O 9 0.00194 0.89906 218. RY*( 3) O 9 0.00068 1.02250 219. RY*( 4) O 9 0.00024 1.72391 220. RY*( 5) O 9 0.00015 1.43522 221. RY*( 6) O 9 0.00012 1.43611 222. RY*( 7) O 9 0.00008 1.53104 223. RY*( 8) O 9 0.00004 2.96986 224. RY*( 9) O 9 0.00002 1.08869 225. RY*( 10) O 9 0.00000 5.14534 226. RY*( 11) O 9 0.00001 1.81117 227. RY*( 12) O 9 0.00001 1.24863 228. RY*( 13) O 9 0.00000 49.34459 229. RY*( 14) O 9 0.00000 6.67077 230. RY*( 15) O 9 0.00000 4.72116 231. RY*( 16) O 9 0.00000 6.62916 232. RY*( 17) O 9 0.00000 1.74474 233. RY*( 18) O 9 0.00000 6.68538 234. RY*( 19) O 9 0.00000 4.40868 235. RY*( 20) O 9 0.00000 6.50286 236. RY*( 21) O 9 0.00001 1.83776 237. RY*( 22) O 9 0.00000 6.65098 238. RY*( 1) C 10 0.01203 1.17529 239. RY*( 2) C 10 0.00380 1.85327 240. RY*( 3) C 10 0.00208 0.97861 241. RY*( 4) C 10 0.00088 1.23978 242. RY*( 5) C 10 0.00073 1.56783 243. RY*( 6) C 10 0.00041 1.61424 244. RY*( 7) C 10 0.00036 2.74581 245. RY*( 8) C 10 0.00020 1.50106 246. RY*( 9) C 10 0.00016 1.37515 247. RY*( 10) C 10 0.00008 1.14250 248. RY*( 11) C 10 0.00005 1.17339 249. RY*( 12) C 10 0.00003 1.81986 250. RY*( 13) C 10 0.00002 1.05762 251. RY*( 14) C 10 0.00003 1.88112 252. RY*( 15) C 10 0.00000 19.20152 253. RY*( 16) C 10 0.00000 3.05886 254. RY*( 17) C 10 0.00001 2.11046 255. RY*( 18) C 10 0.00000 2.60926 256. RY*( 19) C 10 0.00000 2.75629 257. RY*( 20) C 10 0.00001 2.15660 258. RY*( 21) C 10 0.00001 3.55423 259. RY*( 22) C 10 0.00000 3.97749 260. RY*( 1) O 11 0.00404 0.83351 261. RY*( 2) O 11 0.00075 1.44228 262. RY*( 3) O 11 0.00033 0.78823 263. RY*( 4) O 11 0.00017 0.96436 264. RY*( 5) O 11 0.00011 1.65744 265. RY*( 6) O 11 0.00008 2.08284 266. RY*( 7) O 11 0.00006 1.53701 267. RY*( 8) O 11 0.00002 1.57352 268. RY*( 9) O 11 0.00000 5.11216 269. RY*( 10) O 11 0.00000 5.05763 270. RY*( 11) O 11 0.00001 1.96431 271. RY*( 12) O 11 0.00000 4.70687 272. RY*( 13) O 11 0.00000 49.39861 273. RY*( 14) O 11 0.00000 6.87304 274. RY*( 15) O 11 0.00000 1.59799 275. RY*( 16) O 11 0.00000 6.70232 276. RY*( 17) O 11 0.00001 1.57594 277. RY*( 18) O 11 0.00000 6.65916 278. RY*( 19) O 11 0.00001 1.33131 279. RY*( 20) O 11 0.00000 6.49182 280. RY*( 21) O 11 0.00001 1.62900 281. RY*( 22) O 11 0.00000 6.69364 282. RY*( 1) H 12 0.00216 0.55176 283. RY*( 2) H 12 0.00024 2.17722 284. RY*( 3) H 12 0.00009 2.44930 285. RY*( 4) H 12 0.00010 1.96634 286. RY*( 5) H 12 0.00005 2.84130 287. RY*( 1) H 13 0.00122 1.39380 288. RY*( 2) H 13 0.00019 1.97852 289. RY*( 3) H 13 0.00016 1.95583 290. RY*( 4) H 13 0.00005 2.57989 291. RY*( 5) H 13 0.00003 2.52801 292. RY*( 1) H 14 0.00050 1.17769 293. RY*( 2) H 14 0.00019 1.88693 294. RY*( 3) H 14 0.00017 2.10237 295. RY*( 4) H 14 0.00005 2.53036 296. RY*( 5) H 14 0.00003 2.59387 297. RY*( 1) H 15 0.00039 1.18484 298. RY*( 2) H 15 0.00019 1.88360 299. RY*( 3) H 15 0.00017 2.11717 300. RY*( 4) H 15 0.00004 2.57368 301. RY*( 5) H 15 0.00004 2.53209 302. RY*( 1) H 16 0.00098 1.26368 303. RY*( 2) H 16 0.00019 1.92280 304. RY*( 3) H 16 0.00016 1.92368 305. RY*( 4) H 16 0.00004 2.56929 306. RY*( 5) H 16 0.00004 2.65717 307. BD*( 1) C 1 - C 2 0.01522 0.53258 308. BD*( 2) C 1 - C 2 0.29886 -0.01038 314(v),319(v),42(g),65(g) 309. BD*( 1) C 1 - C 6 0.02131 0.52056 310. BD*( 1) C 1 - H 16 0.01350 0.39892 311. BD*( 1) C 2 - C 3 0.01620 0.52995 312. BD*( 1) C 2 - H 15 0.01349 0.39920 313. BD*( 1) C 3 - C 4 0.01484 0.53991 314. BD*( 2) C 3 - C 4 0.28271 -0.00502 308(v),319(v),88(g),109(g) 326(r) 315. BD*( 1) C 3 - H 14 0.01398 0.40058 316. BD*( 1) C 4 - C 5 0.02069 0.52503 317. BD*( 1) C 4 - H 13 0.01536 0.41223 318. BD*( 1) C 5 - C 6 0.02894 0.51942 319. BD*( 2) C 5 - C 6 0.42134 -0.01946 308(v),326(v),314(v),324(v) 131(g) 320. BD*( 1) C 5 - C 10 0.06580 0.38046 321. BD*( 1) C 6 - N 7 0.10317 0.23757 320(v),310(v),180(g),316(v) 307(v) 322. BD*( 1) N 7 - O 8 0.06963 0.37901 323. BD*( 1) N 7 - O 9 0.06512 0.38382 324. BD*( 2) N 7 - O 9 0.60625 -0.15541 35(v),319(v),323(g),174(g) 217(g),195(v) 325. BD*( 1) C 10 - O 11 0.00388 0.57930 326. BD*( 2) C 10 - O 11 0.07931 -0.01065 327. BD*( 1) C 10 - H 12 0.05910 0.35177 ------------------------------- Total Lewis 75.59568 ( 96.9175%) Valence non-Lewis 2.22870 ( 2.8573%) Rydberg non-Lewis 0.17562 ( 0.2252%) ------------------------------- Total unit 1 78.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C7H5N1O3\ESSELMAN\12-May- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C7H5O3N 2-nitrobenzaldehyde isomer 2\\0,1\C\C,1,1.38825931\C,2,1.391843927,1,1 19.9648873\C,3,1.387685006,2,120.0890825,1,-0.39647096,0\C,4,1.3964395 16,3,121.2419136,2,0.84052545,0\C,1,1.387279275,2,119.1883329,3,-0.623 63303,0\N,6,1.475880204,1,116.758934,2,-176.4498615,0\O,7,1.22648367,6 ,117.5058174,1,149.3444535,0\O,7,1.223398658,6,117.5499755,1,-29.70458 809,0\C,5,1.499922611,6,125.2249948,1,174.6392336,0\O,10,1.207579458,5 ,121.8029068,6,164.4738314,0\H,10,1.09898644,5,117.0774901,6,-18.05050 488,0\H,4,1.082508029,5,117.6018526,6,179.2626395,0\H,3,1.083010376,4, 119.833621,5,-179.6154606,0\H,2,1.082735228,1,119.6310432,6,179.116673 4,0\H,1,1.080761942,2,121.5662209,3,-179.660709,0\\Version=ES64L-G16Re vC.01\State=1-A\HF=-550.2360522\RMSD=4.426e-09\Dipole=-1.0934359,-0.27 94725,1.5477705\Quadrupole=-2.3441858,0.9465999,1.397586,-2.4234089,-4 .7086876,0.3477137\PG=C01 [X(C7H5N1O3)]\\@ The archive entry for this job was punched. Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 9 minutes 31.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 36.2 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 07:25:58 2026.