Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385218/Gau-335409.inp" -scrdir="/scratch/webmo-1704971/385218/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 335410. 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 21-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; --------------------------- C9H11ON 2-methylacetanilide --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 C 9 B9 4 A8 5 D7 0 H 10 B10 9 A9 4 D8 0 H 10 B11 9 A10 4 D9 0 H 10 B12 9 A11 4 D10 0 H 8 B13 7 A12 6 D11 0 H 7 B14 6 A13 5 D12 0 H 6 B15 7 A14 8 D13 0 H 5 B16 6 A15 7 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 O 2 B20 1 A19 18 D18 0 H 3 B21 4 A20 5 D19 0 Variables: B1 1.5193 B2 1.37613 B3 1.41278 B4 1.39771 B5 1.38966 B6 1.38801 B7 1.39036 B8 1.4103 B9 1.50886 B10 1.08974 B11 1.09589 B12 1.09589 B13 1.08451 B14 1.08311 B15 1.08349 B16 1.07799 B17 1.09099 B18 1.09099 B19 1.09125 B20 1.21697 B21 1.00605 A1 114.51485 A2 129.70071 A3 122.37241 A4 119.88784 A5 120.6434 A6 119.19521 A7 120.18768 A8 121.51892 A9 110.50195 A10 112.17823 A11 112.17823 A12 119.64248 A13 120.65884 A14 120.2758 A15 120.94662 A16 108.46633 A17 108.46633 A18 114.22406 A19 121.13589 A20 115.14028 D1 180. D2 0. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 -60.63023 D10 60.63023 D11 180. D12 180. D13 180. D14 180. D15 121.77749 D16 -121.77749 D17 0. D18 -58.22251 D19 180. 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 1.519300 3 7 0 1.252079 0.000000 2.090298 4 6 0 1.622159 0.000000 3.453747 5 6 0 0.678926 0.000000 4.485209 6 6 0 1.100746 0.000000 5.809304 7 6 0 2.453332 0.000000 6.120900 8 6 0 3.386694 0.000000 5.090396 9 6 0 3.000327 0.000000 3.753078 10 6 0 4.044161 0.000000 2.663550 11 1 0 5.045244 0.000000 3.094084 12 1 0 3.970962 -0.884375 2.020520 13 1 0 3.970962 0.884375 2.020520 14 1 0 4.445395 0.000000 5.325603 15 1 0 2.782380 0.000000 7.152821 16 1 0 0.358375 0.000000 6.598502 17 1 0 -0.370250 0.000000 4.237654 18 1 0 -0.544958 -0.879699 -0.345570 19 1 0 -0.544958 0.879699 -0.345570 20 1 0 0.995165 0.000000 -0.447747 21 8 0 -1.041661 0.000000 2.148561 22 1 0 2.019062 0.000000 1.439247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519300 0.000000 3 N 2.436606 1.376132 0.000000 4 C 3.815726 2.524576 1.412782 0.000000 5 C 4.536302 3.042623 2.462540 1.397713 0.000000 6 C 5.912669 4.428969 3.722084 2.412575 1.389662 7 C 6.594260 5.214745 4.205802 2.793664 2.413297 8 C 6.114068 4.921628 3.682006 2.406700 2.774573 9 C 4.804951 3.740551 2.412718 1.410300 2.434115 10 C 4.842492 4.202921 2.850322 2.547646 3.826649 11 H 5.918432 5.285303 3.923734 3.441928 4.582571 12 H 4.542374 4.099010 2.859950 2.890179 4.206461 13 H 4.542374 4.099010 2.859950 2.890179 4.206461 14 H 6.937116 5.852305 4.545819 3.387404 3.859087 15 H 7.674926 6.283167 5.288758 3.876759 3.397156 16 H 6.608227 5.091829 4.595934 3.389194 2.137466 17 H 4.253798 2.743453 2.691300 2.141076 1.077986 18 H 1.090994 2.132742 3.152247 4.461510 5.060453 19 H 1.090994 2.132742 3.152247 4.461510 5.060453 20 H 1.091252 2.204456 2.551015 3.951554 4.943082 21 O 2.387754 1.216974 2.294480 2.966386 2.901783 22 H 2.479525 2.020649 1.006047 2.053227 3.327739 6 7 8 9 10 6 C 0.000000 7 C 1.388013 0.000000 8 C 2.396328 1.390361 0.000000 9 C 2.799369 2.430182 1.392012 0.000000 10 C 4.308069 3.805786 2.514328 1.508861 0.000000 11 H 4.788682 3.984925 2.595390 2.148478 1.089738 12 H 4.834784 4.460767 3.247711 2.173939 1.095885 13 H 4.834784 4.460767 3.247711 2.173939 1.095885 14 H 3.379444 2.144951 1.084514 2.135663 2.692121 15 H 2.152424 1.083112 2.149138 3.406722 4.663223 16 H 1.083489 2.148709 3.383061 3.882827 5.391555 17 H 2.152652 3.393999 3.852505 3.405231 4.686665 18 H 6.431538 7.181842 6.766201 5.490157 5.557758 19 H 6.431538 7.181842 6.766201 5.490157 5.557758 20 H 6.257941 6.728550 6.032449 4.654848 4.356207 21 O 4.241574 5.290979 5.316458 4.348809 5.111829 22 H 4.465501 4.701752 3.898885 2.513304 2.366419 11 12 13 14 15 11 H 0.000000 12 H 1.757481 0.000000 13 H 1.757481 1.768750 0.000000 14 H 2.310734 3.454096 3.454096 0.000000 15 H 4.646924 5.341850 5.341850 2.470698 0.000000 16 H 5.852152 5.898375 5.898375 4.280655 2.486578 17 H 5.534919 4.954183 4.954183 4.937010 4.293864 18 H 6.622345 5.098229 5.394801 7.605241 8.250509 19 H 6.622345 5.394801 5.098229 7.605241 8.250509 20 H 5.380308 3.966085 3.966085 6.725746 7.807866 21 O 6.159905 5.091651 5.091651 6.340456 6.298088 22 H 3.449096 2.220340 2.220340 4.581578 5.764337 16 17 18 19 20 16 H 0.000000 17 H 2.470727 0.000000 18 H 7.057620 4.670154 0.000000 19 H 7.057620 4.670154 1.759398 0.000000 20 H 7.074965 4.880302 1.776595 1.776595 0.000000 21 O 4.664984 2.194335 2.690961 2.690961 3.299920 22 H 5.419944 3.679660 3.245557 3.245557 2.146884 21 22 21 O 0.000000 22 H 3.141839 0.000000 Stoichiometry C9H11NO Framework group CS[SG(C9H7NO),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.331225 -3.564911 -0.000000 2 6 0 -0.431601 -2.250997 -0.000000 3 7 0 0.364524 -1.128533 0.000000 4 6 0 0.000000 0.236412 0.000000 5 6 0 -1.333609 0.654848 -0.000000 6 6 0 -1.633628 2.011737 -0.000000 7 6 0 -0.620341 2.960331 -0.000000 8 6 0 0.704251 2.537767 0.000000 9 6 0 1.041569 1.187243 0.000000 10 6 0 2.491334 0.769101 0.000000 11 1 0 3.140919 1.644068 0.000000 12 1 0 2.750890 0.176247 0.884375 13 1 0 2.750890 0.176247 -0.884375 14 1 0 1.501737 3.272741 0.000000 15 1 0 -0.853893 4.017963 -0.000000 16 1 0 -2.671891 2.321510 -0.000000 17 1 0 -2.116658 -0.086022 -0.000000 18 1 0 0.033444 -4.137383 0.879699 19 1 0 0.033444 -4.137383 -0.879699 20 1 0 1.416668 -3.452467 0.000000 21 8 0 -1.648391 -2.229811 -0.000000 22 1 0 1.354709 -1.306477 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0684999 0.7648966 0.5623043 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 0.6293480000D+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 **** 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 0.4563240000D+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 **** 8 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 **** 9 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 **** 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 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 **** 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 **** 17 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 **** 18 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 **** 19 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 **** 20 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 **** 21 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 **** 22 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 278 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 256 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.9557513717 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 363 RedAO= T EigKep= 1.01D-06 NBF= 256 107 NBsUse= 362 1.00D-06 EigRej= 8.18D-07 NBFU= 255 107 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") 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') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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 of the initial guess is 1-A'. 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) = -479.729255591 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") 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') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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 -- -19.09713 -14.36192 -10.28570 -10.22370 -10.19015 Alpha occ. eigenvalues -- -10.18555 -10.18429 -10.17556 -10.17213 -10.17029 Alpha occ. eigenvalues -- -10.16764 -1.05138 -0.95364 -0.85931 -0.78524 Alpha occ. eigenvalues -- -0.76911 -0.73155 -0.69984 -0.64280 -0.60420 Alpha occ. eigenvalues -- -0.57619 -0.54359 -0.49486 -0.48684 -0.46546 Alpha occ. eigenvalues -- -0.46170 -0.44156 -0.43893 -0.42166 -0.41673 Alpha occ. eigenvalues -- -0.41247 -0.40555 -0.39737 -0.36155 -0.36130 Alpha occ. eigenvalues -- -0.35146 -0.31610 -0.26487 -0.25449 -0.22920 Alpha virt. eigenvalues -- -0.02684 -0.01460 -0.01442 0.00793 0.01686 Alpha virt. eigenvalues -- 0.02655 0.03080 0.03843 0.03847 0.04199 Alpha virt. eigenvalues -- 0.05458 0.05609 0.05881 0.07085 0.07204 Alpha virt. eigenvalues -- 0.08123 0.09084 0.09454 0.09695 0.10721 Alpha virt. eigenvalues -- 0.10932 0.12245 0.12515 0.13825 0.13848 Alpha virt. eigenvalues -- 0.14458 0.15117 0.15284 0.15378 0.16281 Alpha virt. eigenvalues -- 0.16985 0.17829 0.17948 0.18561 0.19108 Alpha virt. eigenvalues -- 0.19677 0.19725 0.20569 0.20572 0.20880 Alpha virt. eigenvalues -- 0.21745 0.22219 0.22974 0.23303 0.24124 Alpha virt. eigenvalues -- 0.24751 0.24821 0.25273 0.25873 0.26368 Alpha virt. eigenvalues -- 0.26956 0.28457 0.28683 0.29841 0.30111 Alpha virt. eigenvalues -- 0.30485 0.31140 0.32452 0.32892 0.33817 Alpha virt. eigenvalues -- 0.34836 0.36264 0.37435 0.38469 0.40262 Alpha virt. eigenvalues -- 0.41004 0.42863 0.44252 0.46041 0.46858 Alpha virt. eigenvalues -- 0.47789 0.49150 0.49328 0.51139 0.52216 Alpha virt. eigenvalues -- 0.52286 0.52691 0.53398 0.53747 0.53912 Alpha virt. eigenvalues -- 0.54195 0.55037 0.56863 0.57928 0.58874 Alpha virt. eigenvalues -- 0.58903 0.61059 0.61351 0.62387 0.62495 Alpha virt. eigenvalues -- 0.62877 0.64275 0.64891 0.65179 0.66190 Alpha virt. eigenvalues -- 0.67721 0.68386 0.69949 0.70317 0.70390 Alpha virt. eigenvalues -- 0.71152 0.71717 0.72758 0.74580 0.74780 Alpha virt. eigenvalues -- 0.76882 0.77470 0.78914 0.79599 0.80627 Alpha virt. eigenvalues -- 0.80933 0.82351 0.83100 0.83336 0.85026 Alpha virt. eigenvalues -- 0.86066 0.86351 0.87117 0.88947 0.89796 Alpha virt. eigenvalues -- 0.91609 0.94081 0.95579 0.97544 0.99422 Alpha virt. eigenvalues -- 1.01208 1.03665 1.04571 1.06816 1.07414 Alpha virt. eigenvalues -- 1.08765 1.10647 1.11912 1.14940 1.15835 Alpha virt. eigenvalues -- 1.16036 1.16803 1.17658 1.18602 1.19921 Alpha virt. eigenvalues -- 1.22415 1.23650 1.25251 1.26556 1.27318 Alpha virt. eigenvalues -- 1.29428 1.29457 1.31372 1.31617 1.32047 Alpha virt. eigenvalues -- 1.34265 1.35840 1.36880 1.38592 1.39671 Alpha virt. eigenvalues -- 1.43138 1.44071 1.44629 1.45533 1.47586 Alpha virt. eigenvalues -- 1.52468 1.53760 1.55140 1.56990 1.60119 Alpha virt. eigenvalues -- 1.60575 1.63680 1.63818 1.65941 1.69681 Alpha virt. eigenvalues -- 1.70478 1.73173 1.74954 1.75600 1.77345 Alpha virt. eigenvalues -- 1.79286 1.82009 1.84909 1.85890 1.87224 Alpha virt. eigenvalues -- 1.91622 1.93204 1.96662 1.98081 1.99903 Alpha virt. eigenvalues -- 2.02979 2.07368 2.11359 2.15480 2.18371 Alpha virt. eigenvalues -- 2.19062 2.19911 2.24325 2.26359 2.28618 Alpha virt. eigenvalues -- 2.30010 2.30507 2.32661 2.34369 2.35323 Alpha virt. eigenvalues -- 2.36659 2.37652 2.40976 2.47630 2.53282 Alpha virt. eigenvalues -- 2.57539 2.62476 2.64136 2.65013 2.65468 Alpha virt. eigenvalues -- 2.65741 2.66836 2.69562 2.70552 2.74546 Alpha virt. eigenvalues -- 2.76323 2.77927 2.79805 2.81633 2.82440 Alpha virt. eigenvalues -- 2.84798 2.85011 2.87539 2.90277 2.90930 Alpha virt. eigenvalues -- 2.91683 2.95173 3.00844 3.06840 3.10522 Alpha virt. eigenvalues -- 3.12061 3.13679 3.14538 3.15905 3.17667 Alpha virt. eigenvalues -- 3.19175 3.22479 3.23413 3.25630 3.27317 Alpha virt. eigenvalues -- 3.28096 3.28617 3.29169 3.31117 3.33788 Alpha virt. eigenvalues -- 3.34964 3.35747 3.37541 3.41174 3.44328 Alpha virt. eigenvalues -- 3.46338 3.46773 3.47237 3.49478 3.49896 Alpha virt. eigenvalues -- 3.50866 3.51368 3.52579 3.53821 3.59341 Alpha virt. eigenvalues -- 3.60199 3.60250 3.62595 3.63878 3.64338 Alpha virt. eigenvalues -- 3.65777 3.68062 3.73024 3.73401 3.74704 Alpha virt. eigenvalues -- 3.78286 3.80462 3.80614 3.83770 3.88293 Alpha virt. eigenvalues -- 3.90775 3.91729 3.93779 3.95838 3.97401 Alpha virt. eigenvalues -- 3.99571 4.06478 4.07388 4.19259 4.19613 Alpha virt. eigenvalues -- 4.20033 4.21693 4.27838 4.35976 4.36324 Alpha virt. eigenvalues -- 4.41922 4.59824 4.64272 4.80076 4.86762 Alpha virt. eigenvalues -- 4.97978 5.05869 5.08355 5.09113 5.13377 Alpha virt. eigenvalues -- 5.31192 5.34393 5.43715 5.57751 5.74821 Alpha virt. eigenvalues -- 6.13915 6.83401 6.92586 7.06940 7.25239 Alpha virt. eigenvalues -- 7.30905 23.68581 23.92796 23.96754 24.02471 Alpha virt. eigenvalues -- 24.08868 24.10684 24.14010 24.19208 24.24521 Alpha virt. eigenvalues -- 35.71252 50.05838 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 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0.27978 272 2S 0.49529 273 3S 0.07055 274 4PX 0.00903 275 4PY 0.01123 276 4PZ 0.00535 277 12 H 1S 0.27791 278 2S 0.49523 279 3S 0.06971 280 4PX 0.00517 281 4PY 0.00767 282 4PZ 0.01149 283 13 H 1S 0.27791 284 2S 0.49523 285 3S 0.06971 286 4PX 0.00517 287 4PY 0.00767 288 4PZ 0.01149 289 14 H 1S 0.28117 290 2S 0.52652 291 3S 0.08851 292 4PX 0.01108 293 4PY 0.01006 294 4PZ 0.00626 295 15 H 1S 0.28087 296 2S 0.52763 297 3S 0.08209 298 4PX 0.00409 299 4PY 0.01715 300 4PZ 0.00652 301 16 H 1S 0.28095 302 2S 0.52627 303 3S 0.08109 304 4PX 0.01669 305 4PY 0.00451 306 4PZ 0.00622 307 17 H 1S 0.27738 308 2S 0.49369 309 3S 0.04508 310 4PX 0.01105 311 4PY 0.01334 312 4PZ 0.00614 313 18 H 1S 0.27613 314 2S 0.48929 315 3S 0.05972 316 4PX 0.00551 317 4PY 0.00800 318 4PZ 0.01165 319 19 H 1S 0.27613 320 2S 0.48929 321 3S 0.05972 322 4PX 0.00551 323 4PY 0.00800 324 4PZ 0.01165 325 20 H 1S 0.27977 326 2S 0.50543 327 3S 0.08168 328 4PX 0.01556 329 4PY 0.00469 330 4PZ 0.00512 331 21 O 1S 1.08392 332 2S 0.90897 333 2PX 0.30231 334 2PY 0.38299 335 2PZ 0.28799 336 3S 1.00728 337 3PX 0.63744 338 3PY 0.76646 339 3PZ 0.60828 340 4S 0.91091 341 4PX 0.34523 342 4PY 0.61635 343 4PZ 0.50549 344 5S 0.02757 345 5PX 0.00027 346 5PY 0.02844 347 5PZ 0.02533 348 6D 0 0.00049 349 6D+1 0.00071 350 6D-1 0.00000 351 6D+2 0.00155 352 6D-2 0.00056 353 7D 0 0.00185 354 7D+1 0.01260 355 7D-1 -0.00001 356 7D+2 0.00600 357 7D-2 0.00754 358 22 H 1S 0.27830 359 2S 0.45020 360 3S 0.01342 361 4PX 0.02644 362 4PY 0.00801 363 4PZ 0.01573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.818229 -0.239224 -0.069064 -0.210343 0.022169 0.017174 2 C -0.239224 4.951657 0.423179 0.090172 -0.112049 -0.009496 3 N -0.069064 0.423179 6.712575 -0.040838 0.029944 0.096634 4 C -0.210343 0.090172 -0.040838 10.843989 0.714335 -0.517855 5 C 0.022169 -0.112049 0.029944 0.714335 6.138605 0.088228 6 C 0.017174 -0.009496 0.096634 -0.517855 0.088228 7.234360 7 C 0.006238 0.006715 -0.017396 -0.675914 -0.089225 0.295413 8 C 0.023231 0.043340 0.029557 0.560475 -0.083227 0.197897 9 C 0.045031 -0.147873 -0.243930 -3.513588 -1.117949 -1.735081 10 C -0.013395 -0.012913 0.044768 -0.753156 -0.132801 0.012699 11 H 0.000899 0.000180 0.000233 0.023951 -0.002017 -0.003392 12 H -0.001273 0.001166 0.000854 -0.034124 0.000840 0.002202 13 H -0.001273 0.001166 0.000854 -0.034124 0.000840 0.002202 14 H 0.000043 -0.000141 -0.000440 -0.010175 0.005706 0.021476 15 H -0.000028 -0.000157 0.000564 -0.002478 0.002932 -0.026198 16 H 0.000228 0.002202 -0.000362 0.016560 -0.054834 0.415733 17 H 0.001100 0.000555 -0.008257 -0.062738 0.417823 -0.049061 18 H 0.414639 -0.033163 0.001078 -0.007531 0.000884 -0.000078 19 H 0.414639 -0.033163 0.001078 -0.007531 0.000884 -0.000078 20 H 0.376013 -0.040886 -0.007569 0.042085 0.007617 0.001799 21 O -0.020675 0.474778 0.021942 -0.459742 0.264819 0.119266 22 H 0.039806 -0.043231 0.365416 -0.076370 0.020489 -0.001822 7 8 9 10 11 12 1 C 0.006238 0.023231 0.045031 -0.013395 0.000899 -0.001273 2 C 0.006715 0.043340 -0.147873 -0.012913 0.000180 0.001166 3 N -0.017396 0.029557 -0.243930 0.044768 0.000233 0.000854 4 C -0.675914 0.560475 -3.513588 -0.753156 0.023951 -0.034124 5 C -0.089225 -0.083227 -1.117949 -0.132801 -0.002017 0.000840 6 C 0.295413 0.197897 -1.735081 0.012699 -0.003392 0.002202 7 C 5.439405 0.244499 0.643744 -0.069416 0.018575 -0.001523 8 C 0.244499 5.899371 -0.965523 -0.141140 0.008139 0.000524 9 C 0.643744 -0.965523 12.356002 0.541395 -0.066948 -0.034284 10 C -0.069416 -0.141140 0.541395 5.848514 0.388633 0.422406 11 H 0.018575 0.008139 -0.066948 0.388633 0.540349 -0.021465 12 H -0.001523 0.000524 -0.034284 0.422406 -0.021465 0.580179 13 H -0.001523 0.000524 -0.034284 0.422406 -0.021465 -0.049700 14 H -0.011984 0.380505 -0.064034 0.003656 0.005950 0.000215 15 H 0.401796 -0.045486 0.003368 0.003432 -0.000095 0.000018 16 H -0.057339 0.022659 -0.009124 -0.000618 -0.000001 -0.000003 17 H 0.015457 0.006778 0.026176 -0.000275 0.000024 -0.000008 18 H 0.000093 -0.000048 0.000598 -0.000999 0.000000 -0.000035 19 H 0.000093 -0.000048 0.000598 -0.000999 0.000000 0.000019 20 H -0.000555 -0.001611 -0.030106 0.002213 -0.000014 0.000046 21 O 0.003789 0.010539 -0.091399 -0.004549 0.000009 -0.000073 22 H 0.003812 0.009760 0.008574 -0.017108 -0.000320 0.001202 13 14 15 16 17 18 1 C -0.001273 0.000043 -0.000028 0.000228 0.001100 0.414639 2 C 0.001166 -0.000141 -0.000157 0.002202 0.000555 -0.033163 3 N 0.000854 -0.000440 0.000564 -0.000362 -0.008257 0.001078 4 C -0.034124 -0.010175 -0.002478 0.016560 -0.062738 -0.007531 5 C 0.000840 0.005706 0.002932 -0.054834 0.417823 0.000884 6 C 0.002202 0.021476 -0.026198 0.415733 -0.049061 -0.000078 7 C -0.001523 -0.011984 0.401796 -0.057339 0.015457 0.000093 8 C 0.000524 0.380505 -0.045486 0.022659 0.006778 -0.000048 9 C -0.034284 -0.064034 0.003368 -0.009124 0.026176 0.000598 10 C 0.422406 0.003656 0.003432 -0.000618 -0.000275 -0.000999 11 H -0.021465 0.005950 -0.000095 -0.000001 0.000024 0.000000 12 H -0.049700 0.000215 0.000018 -0.000003 -0.000008 -0.000035 13 H 0.580179 0.000215 0.000018 -0.000003 -0.000008 0.000019 14 H 0.000215 0.599164 -0.006035 -0.000479 0.000084 0.000000 15 H 0.000018 -0.006035 0.592758 -0.005708 -0.000364 -0.000000 16 H -0.000003 -0.000479 -0.005708 0.591922 -0.005112 0.000000 17 H -0.000008 0.000084 -0.000364 -0.005112 0.509277 -0.000002 18 H 0.000019 0.000000 -0.000000 0.000000 -0.000002 0.528618 19 H -0.000035 0.000000 -0.000000 0.000000 -0.000002 -0.024682 20 H 0.000046 0.000000 0.000000 -0.000000 0.000032 -0.028056 21 O -0.000073 -0.000008 0.000009 -0.000015 -0.004599 -0.000309 22 H 0.001202 -0.000109 0.000001 0.000033 -0.000198 -0.000721 19 20 21 22 1 C 0.414639 0.376013 -0.020675 0.039806 2 C -0.033163 -0.040886 0.474778 -0.043231 3 N 0.001078 -0.007569 0.021942 0.365416 4 C -0.007531 0.042085 -0.459742 -0.076370 5 C 0.000884 0.007617 0.264819 0.020489 6 C -0.000078 0.001799 0.119266 -0.001822 7 C 0.000093 -0.000555 0.003789 0.003812 8 C -0.000048 -0.001611 0.010539 0.009760 9 C 0.000598 -0.030106 -0.091399 0.008574 10 C -0.000999 0.002213 -0.004549 -0.017108 11 H 0.000000 -0.000014 0.000009 -0.000320 12 H 0.000019 0.000046 -0.000073 0.001202 13 H -0.000035 0.000046 -0.000073 0.001202 14 H 0.000000 0.000000 -0.000008 -0.000109 15 H -0.000000 0.000000 0.000009 0.000001 16 H 0.000000 -0.000000 -0.000015 0.000033 17 H -0.000002 0.000032 -0.004599 -0.000198 18 H -0.024682 -0.028056 -0.000309 -0.000721 19 H 0.528618 -0.028056 -0.000309 -0.000721 20 H -0.028056 0.584833 0.006648 0.007790 21 O -0.000309 0.006648 8.150598 0.005914 22 H -0.000721 0.007790 0.005914 0.468713 Mulliken charges: 1 1 C -0.624165 2 C 0.677186 3 N -0.340821 4 C 0.114941 5 C -0.124015 6 C -0.162025 7 C -0.154753 8 C -0.200716 9 C 0.428637 10 C -0.542753 11 H 0.128775 12 H 0.132817 13 H 0.132817 14 H 0.076391 15 H 0.081652 16 H 0.084261 17 H 0.153318 18 H 0.149694 19 H 0.149694 20 H 0.107732 21 O -0.476557 22 H 0.207889 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.217045 2 C 0.677186 3 N -0.132932 4 C 0.114941 5 C 0.029303 6 C -0.077764 7 C -0.073101 8 C -0.124325 9 C 0.428637 10 C -0.148343 21 O -0.476557 Electronic spatial extent (au): = 1985.2927 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8916 Y= 0.0439 Z= 0.0000 Tot= 3.8919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.1013 YY= -60.6847 ZZ= -69.0928 XY= -7.4554 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1417 YY= 4.2749 ZZ= -4.1332 XY= -7.4554 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0197 YYY= -13.8002 ZZZ= 0.0000 XYY= 16.3271 XXY= 15.0493 XXZ= 0.0000 XZZ= 0.7278 YZZ= -13.9321 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -748.9180 YYYY= -1735.1366 ZZZZ= -91.1506 XXXY= -55.5168 XXXZ= 0.0000 YYYX= -60.9616 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -450.8336 XXZZ= -148.2664 YYZZ= -337.5766 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.1250 N-N= 5.809557513717D+02 E-N=-2.278357446277D+03 KE= 4.777081828202D+02 Symmetry A' KE= 4.601553914367D+02 Symmetry A" KE= 1.755279138359D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.097127 29.126588 2 O -14.361917 22.047059 3 O -10.285696 15.957636 4 O -10.223699 15.954056 5 O -10.190149 15.952946 6 O -10.185553 15.953862 7 O -10.184295 15.953562 8 O -10.175565 15.951731 9 O -10.172128 15.951335 10 O -10.170291 15.953150 11 O -10.167638 15.951289 12 O -1.051381 2.508721 13 O -0.953635 2.074046 14 O -0.859311 1.560920 15 O -0.785240 1.508861 16 O -0.769108 1.545587 17 O -0.731554 1.588467 18 O -0.699844 1.511313 19 O -0.642801 1.592802 20 O -0.604204 1.477915 21 O -0.576192 1.645998 22 O -0.543587 1.364614 23 O -0.494862 1.511659 24 O -0.486837 1.411129 25 O -0.465459 1.131129 26 O -0.461703 1.432684 27 O -0.441559 0.957322 28 O -0.438933 1.336266 29 O -0.421664 1.719748 30 O -0.416734 1.622591 31 O -0.412469 1.318761 32 O -0.405553 1.236493 33 O -0.397368 1.199749 34 O -0.361548 1.499557 35 O -0.361299 1.253540 36 O -0.351457 1.486668 37 O -0.316101 1.646458 38 O -0.264868 2.369682 39 O -0.254487 1.143722 40 O -0.229196 1.444477 41 V -0.026841 1.518019 42 V -0.014598 1.236837 43 V -0.014419 0.402315 44 V 0.007925 0.303560 45 V 0.016856 0.317166 46 V 0.026554 1.162586 47 V 0.030801 0.278382 48 V 0.038428 0.260978 49 V 0.038475 0.800355 50 V 0.041992 0.315982 51 V 0.054583 0.350758 52 V 0.056094 0.281701 53 V 0.058808 0.276583 54 V 0.070847 0.329433 55 V 0.072043 0.274578 56 V 0.081230 0.301106 57 V 0.090840 0.323284 58 V 0.094544 0.417159 59 V 0.096949 0.350241 60 V 0.107214 0.426948 61 V 0.109323 0.484439 62 V 0.122454 0.442318 63 V 0.125152 0.364982 64 V 0.138251 0.987927 65 V 0.138484 0.469722 66 V 0.144575 0.520793 67 V 0.151172 0.970733 68 V 0.152840 0.523712 69 V 0.153785 0.599577 70 V 0.162814 0.556856 71 V 0.169848 0.723736 72 V 0.178295 0.433406 73 V 0.179484 0.637651 74 V 0.185606 0.589461 75 V 0.191080 0.725240 76 V 0.196769 0.671889 77 V 0.197251 0.909567 78 V 0.205685 0.851178 79 V 0.205717 0.575503 80 V 0.208802 0.833925 81 V 0.217451 0.735778 82 V 0.222193 0.841932 83 V 0.229737 0.975814 84 V 0.233034 0.700584 85 V 0.241243 0.863947 86 V 0.247509 0.893890 87 V 0.248212 0.778543 88 V 0.252729 0.773798 89 V 0.258725 0.742554 90 V 0.263681 0.865821 91 V 0.269560 1.023330 92 V 0.284569 0.815882 93 V 0.286835 1.205214 94 V 0.298407 1.019857 95 V 0.301108 1.077410 96 V 0.304848 0.688264 97 V 0.311402 0.982208 98 V 0.324516 1.107064 99 V 0.328918 1.069350 100 V 0.338169 1.261503 101 V 0.348364 1.165418 102 V 0.362640 1.074753 103 V 0.374351 1.515489 104 V 0.384691 0.937762 105 V 0.402619 0.875014 106 V 0.410040 1.904670 107 V 0.428630 0.858817 108 V 0.442517 1.257906 109 V 0.460408 1.234539 110 V 0.468583 1.290400 111 V 0.477885 1.045638 112 V 0.491498 1.650170 113 V 0.493280 1.052456 114 V 0.511393 1.507283 115 V 0.522163 1.700003 116 V 0.522859 1.336999 117 V 0.526906 1.640796 118 V 0.533981 1.574467 119 V 0.537465 1.497687 120 V 0.539117 1.543342 121 V 0.541946 1.453139 122 V 0.550369 1.737991 123 V 0.568634 1.445500 124 V 0.579283 1.431159 125 V 0.588741 1.769142 126 V 0.589026 1.390091 127 V 0.610592 1.589124 128 V 0.613507 1.458105 129 V 0.623870 1.769173 130 V 0.624951 2.038782 131 V 0.628771 1.454603 132 V 0.642747 1.892839 133 V 0.648910 1.515575 134 V 0.651794 1.850484 135 V 0.661903 1.834174 136 V 0.677211 1.376049 137 V 0.683864 1.778725 138 V 0.699488 1.762395 139 V 0.703165 1.517244 140 V 0.703895 1.944101 141 V 0.711524 1.793569 142 V 0.717169 2.139728 143 V 0.727575 1.400608 144 V 0.745802 1.789157 145 V 0.747797 1.961824 146 V 0.768820 1.479515 147 V 0.774702 2.027614 148 V 0.789145 2.161619 149 V 0.795989 1.670621 150 V 0.806267 1.971855 151 V 0.809330 1.903890 152 V 0.823513 1.570221 153 V 0.831005 1.679791 154 V 0.833362 2.052154 155 V 0.850259 1.878720 156 V 0.860661 1.826724 157 V 0.863505 2.077294 158 V 0.871165 1.830741 159 V 0.889471 2.079747 160 V 0.897958 1.584386 161 V 0.916089 1.830867 162 V 0.940808 1.778869 163 V 0.955787 1.701631 164 V 0.975436 1.795941 165 V 0.994223 1.817663 166 V 1.012084 1.618082 167 V 1.036646 1.644809 168 V 1.045709 1.804466 169 V 1.068156 1.783194 170 V 1.074139 1.725786 171 V 1.087653 1.814301 172 V 1.106470 1.732277 173 V 1.119116 1.834022 174 V 1.149399 2.459017 175 V 1.158350 1.993556 176 V 1.160362 2.085224 177 V 1.168028 1.907681 178 V 1.176581 1.889723 179 V 1.186021 2.052298 180 V 1.199212 2.192975 181 V 1.224146 2.243248 182 V 1.236502 1.935828 183 V 1.252512 2.191604 184 V 1.265563 2.241225 185 V 1.273181 2.136678 186 V 1.294283 1.997679 187 V 1.294569 2.392492 188 V 1.313720 2.088650 189 V 1.316168 2.588487 190 V 1.320469 2.576590 191 V 1.342652 2.592714 192 V 1.358402 2.378100 193 V 1.368800 2.144066 194 V 1.385919 2.417627 195 V 1.396709 2.687012 196 V 1.431385 2.593782 197 V 1.440711 2.102073 198 V 1.446291 2.755192 199 V 1.455331 2.122799 200 V 1.475855 2.921028 201 V 1.524681 2.678519 202 V 1.537599 2.759464 203 V 1.551398 2.312157 204 V 1.569901 2.698141 205 V 1.601186 2.780727 206 V 1.605753 2.835559 207 V 1.636803 2.274924 208 V 1.638182 2.928317 209 V 1.659413 2.903803 210 V 1.696813 2.455885 211 V 1.704777 2.520935 212 V 1.731734 3.163155 213 V 1.749536 2.580649 214 V 1.755996 3.320387 215 V 1.773446 2.572425 216 V 1.792855 2.850314 217 V 1.820095 2.886889 218 V 1.849089 3.018813 219 V 1.858903 2.639213 220 V 1.872241 3.019418 221 V 1.916220 2.932220 222 V 1.932036 2.787679 223 V 1.966615 2.875193 224 V 1.980810 2.742031 225 V 1.999029 3.514791 226 V 2.029791 3.408132 227 V 2.073682 3.735344 228 V 2.113591 3.270581 229 V 2.154796 3.509833 230 V 2.183708 3.752739 231 V 2.190622 3.382423 232 V 2.199107 3.923900 233 V 2.243255 4.063799 234 V 2.263587 3.404699 235 V 2.286181 4.115593 236 V 2.300102 3.873333 237 V 2.305074 3.649191 238 V 2.326610 3.225500 239 V 2.343694 4.234634 240 V 2.353229 3.271571 241 V 2.366586 4.208020 242 V 2.376521 3.954755 243 V 2.409755 3.462220 244 V 2.476300 3.493145 245 V 2.532823 3.821833 246 V 2.575394 3.992492 247 V 2.624762 4.200004 248 V 2.641357 4.211777 249 V 2.650135 5.410290 250 V 2.654679 4.603456 251 V 2.657412 4.261575 252 V 2.668362 3.770123 253 V 2.695615 4.087698 254 V 2.705525 4.296714 255 V 2.745456 4.192709 256 V 2.763227 4.132595 257 V 2.779266 4.165691 258 V 2.798048 4.652941 259 V 2.816325 6.051848 260 V 2.824396 4.302759 261 V 2.847984 6.248129 262 V 2.850115 6.204526 263 V 2.875395 4.602781 264 V 2.902772 4.863639 265 V 2.909301 6.104253 266 V 2.916835 6.068752 267 V 2.951732 4.854446 268 V 3.008440 5.467101 269 V 3.068396 5.092115 270 V 3.105221 5.546468 271 V 3.120609 6.168227 272 V 3.136786 5.115663 273 V 3.145385 5.209481 274 V 3.159052 5.925625 275 V 3.176668 5.973797 276 V 3.191752 5.567236 277 V 3.224789 5.382255 278 V 3.234128 5.696776 279 V 3.256302 5.343909 280 V 3.273171 5.580190 281 V 3.280957 5.839393 282 V 3.286167 5.018732 283 V 3.291693 5.017512 284 V 3.311171 5.018709 285 V 3.337880 5.612770 286 V 3.349637 5.055512 287 V 3.357472 5.440658 288 V 3.375408 5.142071 289 V 3.411740 6.004834 290 V 3.443277 5.155431 291 V 3.463382 5.227073 292 V 3.467732 5.680876 293 V 3.472368 6.331735 294 V 3.494784 6.388746 295 V 3.498956 5.559836 296 V 3.508664 6.045511 297 V 3.513684 5.272563 298 V 3.525785 5.779788 299 V 3.538214 6.292717 300 V 3.593412 5.324103 301 V 3.601987 5.348203 302 V 3.602500 6.484589 303 V 3.625954 5.353951 304 V 3.638782 6.012778 305 V 3.643380 5.384886 306 V 3.657775 6.623827 307 V 3.680625 6.381778 308 V 3.730238 6.171263 309 V 3.734009 5.589033 310 V 3.747042 6.493896 311 V 3.782859 6.465013 312 V 3.804619 5.572174 313 V 3.806141 6.165544 314 V 3.837704 6.006791 315 V 3.882935 6.026142 316 V 3.907746 6.250349 317 V 3.917292 6.115774 318 V 3.937787 8.692873 319 V 3.958380 6.437533 320 V 3.974013 6.118326 321 V 3.995715 6.062028 322 V 4.064777 6.112401 323 V 4.073880 6.412484 324 V 4.192594 6.252899 325 V 4.196127 6.259702 326 V 4.200333 6.252103 327 V 4.216930 6.246795 328 V 4.278377 6.606609 329 V 4.359764 7.027673 330 V 4.363245 7.201046 331 V 4.419218 6.781116 332 V 4.598238 7.096812 333 V 4.642717 7.118672 334 V 4.800763 7.686067 335 V 4.867619 7.893786 336 V 4.979777 7.553109 337 V 5.058692 8.997026 338 V 5.083545 9.359458 339 V 5.091130 10.220991 340 V 5.133772 9.305639 341 V 5.311918 8.467720 342 V 5.343933 9.411561 343 V 5.437150 10.091059 344 V 5.577509 8.708900 345 V 5.748215 8.836216 346 V 6.139153 12.175068 347 V 6.834009 10.211512 348 V 6.925858 10.310059 349 V 7.069402 10.457783 350 V 7.252389 10.680749 351 V 7.309050 10.669697 352 V 23.685813 60.280390 353 V 23.927964 60.314527 354 V 23.967536 60.355545 355 V 24.024710 60.365503 356 V 24.088680 60.423910 357 V 24.106842 60.421254 358 V 24.140103 60.462733 359 V 24.192077 60.495142 360 V 24.245205 60.496764 361 V 35.712518 89.034384 362 V 50.058375 123.679681 Total kinetic energy from orbitals= 4.777081828202D+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: C9H11ON 2-methylacetanilide Storage needed: 397144 in NPA, 528676 in NBO (********** available) GSVD: LWork= 58815 too small for GESVD, short by 85392 words or 85392 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99929 -10.04547 2 C 1 S Val( 2S) 1.11596 -0.27931 3 C 1 S Ryd( 4S) 0.00041 1.08106 4 C 1 S Ryd( 3S) 0.00018 0.67881 5 C 1 S Ryd( 5S) 0.00000 23.31971 6 C 1 px Val( 2p) 1.16669 -0.11000 7 C 1 px Ryd( 3p) 0.00205 0.64580 8 C 1 px Ryd( 4p) 0.00008 0.66881 9 C 1 px Ryd( 5p) 0.00002 2.73971 10 C 1 py Val( 2p) 1.13205 -0.12185 11 C 1 py Ryd( 4p) 0.00144 0.62265 12 C 1 py Ryd( 3p) 0.00020 0.57955 13 C 1 py Ryd( 5p) 0.00007 2.59085 14 C 1 pz Val( 2p) 1.22880 -0.12208 15 C 1 pz Ryd( 3p) 0.00103 0.54914 16 C 1 pz Ryd( 4p) 0.00009 0.55176 17 C 1 pz Ryd( 5p) 0.00002 2.72035 18 C 1 dxy Ryd( 3d) 0.00115 1.71708 19 C 1 dxy Ryd( 4d) 0.00007 3.05330 20 C 1 dxz Ryd( 3d) 0.00082 1.40372 21 C 1 dxz Ryd( 4d) 0.00008 2.83248 22 C 1 dyz Ryd( 3d) 0.00100 1.57199 23 C 1 dyz Ryd( 4d) 0.00007 2.99988 24 C 1 dx2y2 Ryd( 3d) 0.00131 1.73519 25 C 1 dx2y2 Ryd( 4d) 0.00011 3.12578 26 C 1 dz2 Ryd( 3d) 0.00137 1.67436 27 C 1 dz2 Ryd( 4d) 0.00004 3.10983 28 C 2 S Cor( 1S) 1.99944 -10.16294 29 C 2 S Val( 2S) 0.77822 -0.13156 30 C 2 S Ryd( 3S) 0.00391 0.79340 31 C 2 S Ryd( 4S) 0.00014 2.09209 32 C 2 S Ryd( 5S) 0.00004 21.17207 33 C 2 px Val( 2p) 0.80261 -0.01084 34 C 2 px Ryd( 4p) 0.01633 1.14892 35 C 2 px Ryd( 3p) 0.00024 0.46866 36 C 2 px Ryd( 5p) 0.00018 2.66825 37 C 2 py Val( 2p) 0.91109 -0.04594 38 C 2 py Ryd( 4p) 0.00516 1.34327 39 C 2 py Ryd( 3p) 0.00038 0.48090 40 C 2 py Ryd( 5p) 0.00019 2.46368 41 C 2 pz Val( 2p) 0.78541 -0.12234 42 C 2 pz Ryd( 4p) 0.00136 0.75881 43 C 2 pz Ryd( 3p) 0.00054 0.33923 44 C 2 pz Ryd( 5p) 0.00027 2.52379 45 C 2 dxy Ryd( 4d) 0.00229 3.45549 46 C 2 dxy Ryd( 3d) 0.00005 3.17459 47 C 2 dxz Ryd( 4d) 0.00158 2.86290 48 C 2 dxz Ryd( 3d) 0.00004 2.47215 49 C 2 dyz Ryd( 4d) 0.00084 2.62888 50 C 2 dyz Ryd( 3d) 0.00008 2.44463 51 C 2 dx2y2 Ryd( 4d) 0.00109 3.45769 52 C 2 dx2y2 Ryd( 3d) 0.00004 3.22734 53 C 2 dz2 Ryd( 4d) 0.00026 2.86844 54 C 2 dz2 Ryd( 3d) 0.00010 2.76904 55 N 3 S Cor( 1S) 1.99926 -14.18854 56 N 3 S Val( 2S) 1.24608 -0.54329 57 N 3 S Ryd( 4S) 0.00077 1.60941 58 N 3 S Ryd( 3S) 0.00005 1.13795 59 N 3 S Ryd( 5S) 0.00000 35.22199 60 N 3 px Val( 2p) 1.37507 -0.25598 61 N 3 px Ryd( 4p) 0.00431 1.05435 62 N 3 px Ryd( 3p) 0.00094 0.75465 63 N 3 px Ryd( 5p) 0.00002 4.54907 64 N 3 py Val( 2p) 1.30664 -0.25876 65 N 3 py Ryd( 4p) 0.00174 1.17954 66 N 3 py Ryd( 3p) 0.00049 0.85769 67 N 3 py Ryd( 5p) 0.00009 4.45029 68 N 3 pz Val( 2p) 1.66583 -0.27193 69 N 3 pz Ryd( 3p) 0.00347 0.48222 70 N 3 pz Ryd( 4p) 0.00068 0.54683 71 N 3 pz Ryd( 5p) 0.00000 3.84903 72 N 3 dxy Ryd( 3d) 0.00159 1.99127 73 N 3 dxy Ryd( 4d) 0.00011 5.15628 74 N 3 dxz Ryd( 3d) 0.00032 1.25241 75 N 3 dxz Ryd( 4d) 0.00002 4.64622 76 N 3 dyz Ryd( 3d) 0.00072 1.39871 77 N 3 dyz Ryd( 4d) 0.00010 4.81265 78 N 3 dx2y2 Ryd( 3d) 0.00170 1.91000 79 N 3 dx2y2 Ryd( 4d) 0.00025 5.16429 80 N 3 dz2 Ryd( 3d) 0.00190 1.62289 81 N 3 dz2 Ryd( 4d) 0.00002 4.91948 82 C 4 S Cor( 1S) 1.99888 -10.07970 83 C 4 S Val( 2S) 0.82951 -0.12442 84 C 4 S Ryd( 3S) 0.00077 1.26365 85 C 4 S Ryd( 4S) 0.00011 3.27661 86 C 4 S Ryd( 5S) 0.00001 18.60648 87 C 4 px Val( 2p) 1.10250 -0.06809 88 C 4 px Ryd( 4p) 0.00575 1.38977 89 C 4 px Ryd( 3p) 0.00018 0.65986 90 C 4 px Ryd( 5p) 0.00016 3.27858 91 C 4 py Val( 2p) 0.87864 -0.03250 92 C 4 py Ryd( 4p) 0.00611 1.15282 93 C 4 py Ryd( 3p) 0.00015 0.74997 94 C 4 py Ryd( 5p) 0.00010 3.42606 95 C 4 pz Val( 2p) 1.01646 -0.11825 96 C 4 pz Ryd( 4p) 0.00111 0.59735 97 C 4 pz Ryd( 3p) 0.00072 0.48602 98 C 4 pz Ryd( 5p) 0.00001 2.76081 99 C 4 dxy Ryd( 3d) 0.00056 2.82389 100 C 4 dxy Ryd( 4d) 0.00078 3.46905 101 C 4 dxz Ryd( 4d) 0.00046 2.35575 102 C 4 dxz Ryd( 3d) 0.00008 2.21222 103 C 4 dyz Ryd( 4d) 0.00077 2.39755 104 C 4 dyz Ryd( 3d) 0.00013 2.18717 105 C 4 dx2y2 Ryd( 3d) 0.00083 2.72048 106 C 4 dx2y2 Ryd( 4d) 0.00080 3.34254 107 C 4 dz2 Ryd( 3d) 0.00060 2.67911 108 C 4 dz2 Ryd( 4d) 0.00039 2.73956 109 C 5 S Cor( 1S) 1.99905 -10.01839 110 C 5 S Val( 2S) 0.94463 -0.15339 111 C 5 S Ryd( 4S) 0.00166 1.17881 112 C 5 S Ryd( 3S) 0.00007 1.08535 113 C 5 S Ryd( 5S) 0.00001 21.40555 114 C 5 px Val( 2p) 1.12138 -0.04514 115 C 5 px Ryd( 4p) 0.00499 1.05685 116 C 5 px Ryd( 3p) 0.00040 0.58127 117 C 5 px Ryd( 5p) 0.00015 3.33981 118 C 5 py Val( 2p) 1.13508 -0.05030 119 C 5 py Ryd( 4p) 0.00450 1.25333 120 C 5 py Ryd( 3p) 0.00031 0.68651 121 C 5 py Ryd( 5p) 0.00014 3.38873 122 C 5 pz Val( 2p) 1.00357 -0.10283 123 C 5 pz Ryd( 4p) 0.00133 0.54048 124 C 5 pz Ryd( 3p) 0.00070 0.38050 125 C 5 pz Ryd( 5p) 0.00002 2.78181 126 C 5 dxy Ryd( 3d) 0.00080 2.22497 127 C 5 dxy Ryd( 4d) 0.00076 3.66512 128 C 5 dxz Ryd( 3d) 0.00042 1.43313 129 C 5 dxz Ryd( 4d) 0.00005 3.02117 130 C 5 dyz Ryd( 3d) 0.00027 1.41897 131 C 5 dyz Ryd( 4d) 0.00011 3.00006 132 C 5 dx2y2 Ryd( 3d) 0.00093 2.17610 133 C 5 dx2y2 Ryd( 4d) 0.00024 3.57898 134 C 5 dz2 Ryd( 3d) 0.00144 1.91502 135 C 5 dz2 Ryd( 4d) 0.00006 3.33460 136 C 6 S Cor( 1S) 1.99916 -10.02471 137 C 6 S Val( 2S) 0.94665 -0.15864 138 C 6 S Ryd( 3S) 0.00103 1.53402 139 C 6 S Ryd( 4S) 0.00012 1.93604 140 C 6 S Ryd( 5S) 0.00001 20.00680 141 C 6 px Val( 2p) 1.16211 -0.04894 142 C 6 px Ryd( 4p) 0.00653 1.10467 143 C 6 px Ryd( 3p) 0.00026 0.37763 144 C 6 px Ryd( 5p) 0.00006 3.48254 145 C 6 py Val( 2p) 1.06755 -0.04136 146 C 6 py Ryd( 4p) 0.00457 0.86667 147 C 6 py Ryd( 3p) 0.00044 0.53467 148 C 6 py Ryd( 5p) 0.00018 3.40894 149 C 6 pz Val( 2p) 0.99424 -0.10439 150 C 6 pz Ryd( 4p) 0.00097 0.52519 151 C 6 pz Ryd( 3p) 0.00030 0.32483 152 C 6 pz Ryd( 5p) 0.00002 2.76490 153 C 6 dxy Ryd( 3d) 0.00078 2.16750 154 C 6 dxy Ryd( 4d) 0.00049 3.53811 155 C 6 dxz Ryd( 3d) 0.00032 1.39238 156 C 6 dxz Ryd( 4d) 0.00006 2.91718 157 C 6 dyz Ryd( 3d) 0.00024 1.48783 158 C 6 dyz Ryd( 4d) 0.00013 3.01641 159 C 6 dx2y2 Ryd( 3d) 0.00074 2.30631 160 C 6 dx2y2 Ryd( 4d) 0.00075 3.58218 161 C 6 dz2 Ryd( 3d) 0.00134 1.90551 162 C 6 dz2 Ryd( 4d) 0.00008 3.26172 163 C 7 S Cor( 1S) 1.99914 -10.02255 164 C 7 S Val( 2S) 0.94500 -0.15782 165 C 7 S Ryd( 3S) 0.00132 1.14036 166 C 7 S Ryd( 4S) 0.00010 1.26069 167 C 7 S Ryd( 5S) 0.00001 21.08404 168 C 7 px Val( 2p) 1.06582 -0.04486 169 C 7 px Ryd( 4p) 0.00487 0.81000 170 C 7 px Ryd( 3p) 0.00041 0.58220 171 C 7 px Ryd( 5p) 0.00020 3.34991 172 C 7 py Val( 2p) 1.16827 -0.05135 173 C 7 py Ryd( 4p) 0.00693 1.11896 174 C 7 py Ryd( 3p) 0.00028 0.45849 175 C 7 py Ryd( 5p) 0.00006 3.39889 176 C 7 pz Val( 2p) 1.01580 -0.10542 177 C 7 pz Ryd( 4p) 0.00145 0.50893 178 C 7 pz Ryd( 3p) 0.00034 0.32711 179 C 7 pz Ryd( 5p) 0.00002 2.76068 180 C 7 dxy Ryd( 3d) 0.00078 2.12120 181 C 7 dxy Ryd( 4d) 0.00045 3.51384 182 C 7 dxz Ryd( 3d) 0.00017 1.49368 183 C 7 dxz Ryd( 4d) 0.00015 3.00324 184 C 7 dyz Ryd( 3d) 0.00032 1.39727 185 C 7 dyz Ryd( 4d) 0.00006 2.90944 186 C 7 dx2y2 Ryd( 3d) 0.00068 2.28333 187 C 7 dx2y2 Ryd( 4d) 0.00078 3.56711 188 C 7 dz2 Ryd( 3d) 0.00138 1.88652 189 C 7 dz2 Ryd( 4d) 0.00009 3.23781 190 C 8 S Cor( 1S) 1.99905 -10.02479 191 C 8 S Val( 2S) 0.93502 -0.15335 192 C 8 S Ryd( 4S) 0.00119 1.42879 193 C 8 S Ryd( 3S) 0.00009 0.68558 194 C 8 S Ryd( 5S) 0.00001 21.30138 195 C 8 px Val( 2p) 1.12709 -0.05433 196 C 8 px Ryd( 4p) 0.00596 1.09094 197 C 8 px Ryd( 3p) 0.00036 0.47229 198 C 8 px Ryd( 5p) 0.00012 3.55490 199 C 8 py Val( 2p) 1.10397 -0.04982 200 C 8 py Ryd( 4p) 0.00461 0.97555 201 C 8 py Ryd( 3p) 0.00042 0.50034 202 C 8 py Ryd( 5p) 0.00013 3.38848 203 C 8 pz Val( 2p) 1.00782 -0.10948 204 C 8 pz Ryd( 4p) 0.00102 0.51278 205 C 8 pz Ryd( 3p) 0.00050 0.30597 206 C 8 pz Ryd( 5p) 0.00002 2.81874 207 C 8 dxy Ryd( 3d) 0.00075 2.23890 208 C 8 dxy Ryd( 4d) 0.00090 3.68438 209 C 8 dxz Ryd( 3d) 0.00024 1.36730 210 C 8 dxz Ryd( 4d) 0.00013 3.01816 211 C 8 dyz Ryd( 3d) 0.00042 1.39500 212 C 8 dyz Ryd( 4d) 0.00007 3.05671 213 C 8 dx2y2 Ryd( 3d) 0.00084 2.06885 214 C 8 dx2y2 Ryd( 4d) 0.00030 3.59096 215 C 8 dz2 Ryd( 3d) 0.00136 1.86185 216 C 8 dz2 Ryd( 4d) 0.00005 3.35745 217 C 9 S Cor( 1S) 1.99897 -10.04281 218 C 9 S Val( 2S) 0.87745 -0.14196 219 C 9 S Ryd( 4S) 0.00057 1.04476 220 C 9 S Ryd( 3S) 0.00011 0.77110 221 C 9 S Ryd( 5S) 0.00002 21.88637 222 C 9 px Val( 2p) 1.05076 -0.06478 223 C 9 px Ryd( 4p) 0.00526 1.27233 224 C 9 px Ryd( 3p) 0.00033 0.62264 225 C 9 px Ryd( 5p) 0.00012 3.57104 226 C 9 py Val( 2p) 1.08709 -0.06099 227 C 9 py Ryd( 4p) 0.00346 1.15932 228 C 9 py Ryd( 3p) 0.00026 0.62247 229 C 9 py Ryd( 5p) 0.00016 3.69264 230 C 9 pz Val( 2p) 1.03058 -0.10958 231 C 9 pz Ryd( 4p) 0.00142 0.58696 232 C 9 pz Ryd( 3p) 0.00051 0.42336 233 C 9 pz Ryd( 5p) 0.00005 2.76547 234 C 9 dxy Ryd( 3d) 0.00081 1.95588 235 C 9 dxy Ryd( 4d) 0.00081 3.76994 236 C 9 dxz Ryd( 3d) 0.00032 1.28700 237 C 9 dxz Ryd( 4d) 0.00026 3.32544 238 C 9 dyz Ryd( 3d) 0.00027 1.30032 239 C 9 dyz Ryd( 4d) 0.00020 3.32210 240 C 9 dx2y2 Ryd( 3d) 0.00057 2.10886 241 C 9 dx2y2 Ryd( 4d) 0.00072 3.77312 242 C 9 dz2 Ryd( 3d) 0.00114 1.94553 243 C 9 dz2 Ryd( 4d) 0.00005 3.50750 244 C 10 S Cor( 1S) 1.99930 -10.04108 245 C 10 S Val( 2S) 1.07727 -0.26000 246 C 10 S Ryd( 3S) 0.00062 0.92046 247 C 10 S Ryd( 4S) 0.00008 1.02498 248 C 10 S Ryd( 5S) 0.00000 22.86483 249 C 10 px Val( 2p) 1.09552 -0.10606 250 C 10 px Ryd( 4p) 0.00150 0.58145 251 C 10 px Ryd( 3p) 0.00030 0.35195 252 C 10 px Ryd( 5p) 0.00009 3.18831 253 C 10 py Val( 2p) 1.21745 -0.11588 254 C 10 py Ryd( 4p) 0.00334 0.66921 255 C 10 py Ryd( 3p) 0.00006 0.41212 256 C 10 py Ryd( 5p) 0.00003 3.27845 257 C 10 pz Val( 2p) 1.20009 -0.11311 258 C 10 pz Ryd( 4p) 0.00034 0.52705 259 C 10 pz Ryd( 3p) 0.00011 0.29051 260 C 10 pz Ryd( 5p) 0.00004 3.06878 261 C 10 dxy Ryd( 3d) 0.00078 1.83761 262 C 10 dxy Ryd( 4d) 0.00018 3.11368 263 C 10 dxz Ryd( 3d) 0.00041 1.56932 264 C 10 dxz Ryd( 4d) 0.00003 2.70336 265 C 10 dyz Ryd( 3d) 0.00160 1.75831 266 C 10 dyz Ryd( 4d) 0.00005 2.98011 267 C 10 dx2y2 Ryd( 3d) 0.00099 1.85405 268 C 10 dx2y2 Ryd( 4d) 0.00003 3.15335 269 C 10 dz2 Ryd( 3d) 0.00119 1.81653 270 C 10 dz2 Ryd( 4d) 0.00008 3.08320 271 H 11 S Val( 1S) 0.78008 0.02819 272 H 11 S Ryd( 2S) 0.00071 0.92157 273 H 11 S Ryd( 3S) 0.00008 1.86272 274 H 11 px Ryd( 2p) 0.00017 2.48692 275 H 11 py Ryd( 2p) 0.00018 2.55263 276 H 11 pz Ryd( 2p) 0.00011 1.92605 277 H 12 S Val( 1S) 0.79338 0.01161 278 H 12 S Ryd( 2S) 0.00109 0.66473 279 H 12 S Ryd( 3S) 0.00015 2.16702 280 H 12 px Ryd( 2p) 0.00012 2.17443 281 H 12 py Ryd( 2p) 0.00012 2.22691 282 H 12 pz Ryd( 2p) 0.00020 2.52908 283 H 13 S Val( 1S) 0.79338 0.01161 284 H 13 S Ryd( 2S) 0.00109 0.66473 285 H 13 S Ryd( 3S) 0.00015 2.16702 286 H 13 px Ryd( 2p) 0.00012 2.17443 287 H 13 py Ryd( 2p) 0.00012 2.22691 288 H 13 pz Ryd( 2p) 0.00020 2.52908 289 H 14 S Val( 1S) 0.79759 0.04414 290 H 14 S Ryd( 2S) 0.00065 1.28666 291 H 14 S Ryd( 3S) 0.00014 1.79453 292 H 14 px Ryd( 2p) 0.00025 2.76110 293 H 14 py Ryd( 2p) 0.00021 2.76243 294 H 14 pz Ryd( 2p) 0.00019 1.93825 295 H 15 S Val( 1S) 0.79356 0.05050 296 H 15 S Ryd( 2S) 0.00061 1.06390 297 H 15 S Ryd( 3S) 0.00015 1.99214 298 H 15 px Ryd( 2p) 0.00006 2.57933 299 H 15 py Ryd( 2p) 0.00039 2.89333 300 H 15 pz Ryd( 2p) 0.00021 1.92731 301 H 16 S Val( 1S) 0.79285 0.05400 302 H 16 S Ryd( 2S) 0.00049 1.10875 303 H 16 S Ryd( 3S) 0.00015 2.02028 304 H 16 px Ryd( 2p) 0.00037 2.87891 305 H 16 py Ryd( 2p) 0.00007 2.61058 306 H 16 pz Ryd( 2p) 0.00020 1.92321 307 H 17 S Val( 1S) 0.74938 0.08736 308 H 17 S Ryd( 2S) 0.00100 1.50291 309 H 17 S Ryd( 3S) 0.00015 1.55060 310 H 17 px Ryd( 2p) 0.00019 2.85198 311 H 17 py Ryd( 2p) 0.00027 2.80746 312 H 17 pz Ryd( 2p) 0.00018 1.98875 313 H 18 S Val( 1S) 0.76853 0.02334 314 H 18 S Ryd( 2S) 0.00075 0.70407 315 H 18 S Ryd( 3S) 0.00011 2.03071 316 H 18 px Ryd( 2p) 0.00013 2.00517 317 H 18 py Ryd( 2p) 0.00017 2.21950 318 H 18 pz Ryd( 2p) 0.00019 2.48152 319 H 19 S Val( 1S) 0.76853 0.02334 320 H 19 S Ryd( 2S) 0.00075 0.70407 321 H 19 S Ryd( 3S) 0.00011 2.03071 322 H 19 px Ryd( 2p) 0.00013 2.00517 323 H 19 py Ryd( 2p) 0.00017 2.21950 324 H 19 pz Ryd( 2p) 0.00019 2.48152 325 H 20 S Val( 1S) 0.80672 0.00321 326 H 20 S Ryd( 2S) 0.00080 0.66567 327 H 20 S Ryd( 3S) 0.00011 2.08102 328 H 20 px Ryd( 2p) 0.00027 2.80907 329 H 20 py Ryd( 2p) 0.00009 2.02819 330 H 20 pz Ryd( 2p) 0.00011 1.88165 331 O 21 S Cor( 1S) 1.99974 -18.83135 332 O 21 S Val( 2S) 1.69625 -0.87717 333 O 21 S Ryd( 4S) 0.00058 1.68130 334 O 21 S Ryd( 3S) 0.00013 1.37617 335 O 21 S Ryd( 5S) 0.00000 49.49257 336 O 21 px Val( 2p) 1.56755 -0.29193 337 O 21 px Ryd( 3p) 0.00066 0.67430 338 O 21 px Ryd( 4p) 0.00011 1.13394 339 O 21 px Ryd( 5p) 0.00008 5.63178 340 O 21 py Val( 2p) 1.86008 -0.25227 341 O 21 py Ryd( 3p) 0.00294 0.84148 342 O 21 py Ryd( 4p) 0.00020 1.09357 343 O 21 py Ryd( 5p) 0.00001 5.16438 344 O 21 pz Val( 2p) 1.47864 -0.24282 345 O 21 pz Ryd( 3p) 0.00188 0.54692 346 O 21 pz Ryd( 4p) 0.00020 0.93749 347 O 21 pz Ryd( 5p) 0.00001 5.00199 348 O 21 dxy Ryd( 3d) 0.00575 1.83748 349 O 21 dxy Ryd( 4d) 0.00009 7.01314 350 O 21 dxz Ryd( 3d) 0.00544 1.62815 351 O 21 dxz Ryd( 4d) 0.00004 6.89318 352 O 21 dyz Ryd( 3d) 0.00013 1.51225 353 O 21 dyz Ryd( 4d) 0.00001 6.75690 354 O 21 dx2y2 Ryd( 3d) 0.00630 2.06233 355 O 21 dx2y2 Ryd( 4d) 0.00002 7.02625 356 O 21 dz2 Ryd( 3d) 0.00218 1.74820 357 O 21 dz2 Ryd( 4d) 0.00001 6.89327 358 H 22 S Val( 1S) 0.60209 0.06717 359 H 22 S Ryd( 3S) 0.00059 1.81446 360 H 22 S Ryd( 2S) 0.00005 1.56440 361 H 22 px Ryd( 2p) 0.00037 2.95197 362 H 22 py Ryd( 2p) 0.00017 2.58832 363 H 22 pz Ryd( 2p) 0.00070 1.91405 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 9 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom N 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 C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom C 10 Population inversion found on atom O 21 Population inversion found on atom H 22 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.65441 1.99929 4.64350 0.01161 6.65441 C 2 0.68813 1.99944 3.27733 0.03510 5.31187 N 3 -0.61220 1.99926 5.59363 0.01932 7.61220 C 4 0.15343 1.99888 3.82712 0.02057 5.84657 C 5 -0.22308 1.99905 4.20466 0.01937 6.22308 C 6 -0.18916 1.99916 4.17056 0.01944 6.18916 C 7 -0.21487 1.99914 4.19489 0.02085 6.21487 C 8 -0.19242 1.99905 4.17389 0.01948 6.19242 C 9 -0.06228 1.99897 4.04588 0.01743 6.06228 C 10 -0.60149 1.99930 4.59032 0.01188 6.60149 H 11 0.21868 0.00000 0.78008 0.00124 0.78132 H 12 0.20493 0.00000 0.79338 0.00169 0.79507 H 13 0.20493 0.00000 0.79338 0.00169 0.79507 H 14 0.20097 0.00000 0.79759 0.00145 0.79903 H 15 0.20501 0.00000 0.79356 0.00143 0.79499 H 16 0.20586 0.00000 0.79285 0.00129 0.79414 H 17 0.24883 0.00000 0.74938 0.00178 0.75117 H 18 0.23012 0.00000 0.76853 0.00135 0.76988 H 19 0.23012 0.00000 0.76853 0.00135 0.76988 H 20 0.19190 0.00000 0.80672 0.00138 0.80810 O 21 -0.62902 1.99974 6.60252 0.02676 8.62902 H 22 0.39602 0.00000 0.60209 0.00189 0.60398 ======================================================================= * Total * 0.00000 21.99128 57.77040 0.23832 80.00000 Natural Population -------------------------------------------------------- Core 21.99128 ( 99.9604% of 22) Valence 57.77040 ( 99.6041% of 58) Natural Minimal Basis 79.76168 ( 99.7021% of 80) Natural Rydberg Basis 0.23832 ( 0.2979% of 80) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.53)3d( 0.01) C 2 [core]2S( 0.78)2p( 2.50)4p( 0.02)4d( 0.01) N 3 [core]2S( 1.25)2p( 4.35)3d( 0.01)4p( 0.01) C 4 [core]2S( 0.83)2p( 3.00)4p( 0.01) C 5 [core]2S( 0.94)2p( 3.26)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 7 [core]2S( 0.95)2p( 3.25)4p( 0.01) C 8 [core]2S( 0.94)2p( 3.24)4p( 0.01) C 9 [core]2S( 0.88)2p( 3.17)4p( 0.01) C 10 [core]2S( 1.08)2p( 3.51)4p( 0.01) H 11 1S( 0.78) H 12 1S( 0.79) H 13 1S( 0.79) H 14 1S( 0.80) H 15 1S( 0.79) H 16 1S( 0.79) H 17 1S( 0.75) H 18 1S( 0.77) H 19 1S( 0.77) H 20 1S( 0.81) O 21 [core]2S( 1.70)2p( 4.91)3p( 0.01)3d( 0.02) H 22 1S( 0.60) 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 75.80508 4.19492 11 24 0 5 6 5 0.44 2(2) 1.90 75.80508 4.19492 11 24 0 5 6 5 0.44 3(1) 1.80 76.26125 3.73875 11 24 0 5 3 4 0.44 4(2) 1.80 76.26125 3.73875 11 24 0 5 3 4 0.44 5(1) 1.70 76.26125 3.73875 11 24 0 5 3 4 0.44 6(2) 1.70 76.26125 3.73875 11 24 0 5 3 4 0.44 7(1) 1.60 78.05953 1.94047 11 26 0 3 0 4 0.44 8(2) 1.60 78.02544 1.97456 11 26 0 3 0 4 0.44 9(3) 1.60 78.05953 1.94047 11 26 0 3 0 4 0.44 10(4) 1.60 78.02544 1.97456 11 26 0 3 0 4 0.44 11(5) 1.60 78.05953 1.94047 11 26 0 3 0 4 0.44 12(6) 1.60 78.02544 1.97456 11 26 0 3 0 4 0.44 13(7) 1.60 78.05953 1.94047 11 26 0 3 0 4 0.44 14(8) 1.60 78.02544 1.97456 11 26 0 3 0 4 0.44 15(9) 1.60 78.05953 1.94047 11 26 0 3 0 4 0.44 16(1) 1.50 78.05953 1.94047 11 26 0 3 0 4 0.44 17(2) 1.50 78.02544 1.97456 11 26 0 3 0 4 0.44 18(3) 1.50 78.05953 1.94047 11 26 0 3 0 4 0.44 19(4) 1.50 78.02544 1.97456 11 26 0 3 0 4 0.44 20(5) 1.50 78.05953 1.94047 11 26 0 3 0 4 0.44 21(6) 1.50 78.02544 1.97456 11 26 0 3 0 4 0.44 22(7) 1.50 78.05953 1.94047 11 26 0 3 0 4 0.44 23(8) 1.50 78.02544 1.97456 11 26 0 3 0 4 0.44 24(9) 1.50 78.05953 1.94047 11 26 0 3 0 4 0.44 25(1) 1.60 78.05953 1.94047 11 26 0 3 0 4 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 9 -------------------------------------------------------- Core 21.99128 ( 99.960% of 22) Valence Lewis 56.06825 ( 96.669% of 58) ================== ============================ Total Lewis 78.05953 ( 97.574% of 80) ----------------------------------------------------- Valence non-Lewis 1.78818 ( 2.235% of 80) Rydberg non-Lewis 0.15229 ( 0.190% of 80) ================== ============================ Total non-Lewis 1.94047 ( 2.426% of 80) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98452) BD ( 1) C 1 - C 2 ( 50.74%) 0.7123* C 1 s( 27.60%)p 2.62( 72.25%)d 0.01( 0.15%) 0.0003 0.5253 0.0093 -0.0046 0.0007 -0.3929 0.0101 0.0050 0.0003 0.7535 -0.0051 -0.0087 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0279 0.0018 -0.0000 0.0000 -0.0000 -0.0000 -0.0203 0.0026 -0.0180 0.0006 ( 49.26%) 0.7018* C 2 s( 35.65%)p 1.80( 64.31%)d 0.00( 0.04%) -0.0001 0.5965 0.0256 0.0002 0.0015 0.3911 0.0208 -0.0076 0.0006 -0.6997 -0.0100 0.0074 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0054 0.0023 -0.0034 0.0026 2. (1.97647) BD ( 1) C 1 - H 18 ( 61.29%) 0.7829* C 1 s( 23.85%)p 3.19( 76.06%)d 0.00( 0.09%) 0.0001 -0.4883 0.0031 -0.0035 0.0000 0.2266 0.0074 -0.0022 0.0003 0.4580 -0.0074 0.0035 -0.0009 -0.7066 -0.0067 -0.0043 -0.0007 -0.0039 -0.0038 0.0154 -0.0002 0.0185 0.0044 0.0030 0.0007 -0.0161 -0.0019 ( 38.71%) 0.6222* H 18 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0003 -0.0051 -0.0072 0.0121 3. (1.97647) BD ( 1) C 1 - H 19 ( 61.29%) 0.7829* C 1 s( 23.85%)p 3.19( 76.06%)d 0.00( 0.09%) 0.0001 -0.4883 0.0031 -0.0035 0.0000 0.2266 0.0074 -0.0022 0.0003 0.4580 -0.0074 0.0035 -0.0009 0.7066 0.0067 0.0043 0.0007 -0.0039 -0.0038 -0.0154 0.0002 -0.0185 -0.0044 0.0030 0.0007 -0.0161 -0.0019 ( 38.71%) 0.6222* H 19 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0003 -0.0051 -0.0072 -0.0121 4. (1.98898) BD ( 1) C 1 - H 20 ( 59.61%) 0.7721* C 1 s( 24.68%)p 3.05( 75.23%)d 0.00( 0.09%) -0.0001 0.4968 -0.0008 -0.0014 -0.0005 0.8610 -0.0036 -0.0006 -0.0001 0.1034 0.0143 -0.0071 0.0013 0.0000 0.0000 0.0000 0.0000 0.0132 -0.0018 -0.0000 0.0000 -0.0000 -0.0000 0.0212 0.0057 -0.0171 -0.0010 ( 40.39%) 0.6355* H 20 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0012 0.0001 -0.0160 0.0013 0.0000 5. (1.99080) BD ( 1) C 2 - N 3 ( 36.61%) 0.6050* C 2 s( 31.22%)p 2.20( 68.68%)d 0.00( 0.10%) 0.0001 0.5587 -0.0053 0.0033 -0.0009 0.4235 -0.0201 0.0007 0.0011 0.7119 -0.0150 -0.0026 0.0050 0.0000 0.0000 0.0000 0.0000 0.0262 -0.0055 0.0000 0.0000 0.0000 0.0000 -0.0117 0.0011 -0.0109 0.0070 ( 63.39%) 0.7962* N 3 s( 36.64%)p 1.73( 63.23%)d 0.00( 0.13%) -0.0000 0.6053 0.0033 -0.0001 0.0001 -0.4804 -0.0043 0.0016 -0.0009 -0.6336 0.0081 0.0022 0.0013 0.0000 0.0000 0.0000 0.0000 0.0278 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0053 -0.0017 -0.0215 0.0008 6. (1.99394) BD ( 1) C 2 - O 21 ( 35.29%) 0.5941* C 2 s( 33.14%)p 2.01( 66.77%)d 0.00( 0.10%) 0.0000 0.5747 -0.0322 -0.0035 -0.0020 -0.8143 0.0566 0.0069 0.0015 0.0351 0.0026 0.0010 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0011 0.0000 0.0000 0.0000 0.0000 0.0267 -0.0059 -0.0143 0.0032 ( 64.71%) 0.8044* O 21 s( 41.19%)p 1.42( 58.31%)d 0.01( 0.51%) 0.0000 0.6417 0.0110 -0.0037 -0.0002 0.7634 -0.0174 0.0009 -0.0017 -0.0035 0.0029 0.0012 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0616 0.0040 -0.0353 -0.0019 7. (1.99043) BD ( 2) C 2 - O 21 ( 29.59%) 0.5440* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 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 0.9981 0.0383 0.0220 -0.0172 0.0000 0.0000 -0.0389 -0.0019 0.0033 0.0022 0.0000 0.0000 0.0000 0.0000 ( 70.41%) 0.8391* O 21 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 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 0.9981 -0.0102 0.0077 -0.0017 0.0000 0.0000 0.0600 0.0007 0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.98676) BD ( 1) N 3 - C 4 ( 62.11%) 0.7881* N 3 s( 37.00%)p 1.70( 62.91%)d 0.00( 0.09%) -0.0001 0.6083 0.0041 -0.0000 0.0004 -0.2330 -0.0019 0.0017 -0.0006 0.7581 -0.0057 -0.0095 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0168 -0.0034 -0.0207 0.0007 ( 37.89%) 0.6155* C 4 s( 26.29%)p 2.80( 73.63%)d 0.00( 0.08%) -0.0001 0.5124 0.0178 0.0014 -0.0001 0.1945 -0.0075 0.0012 -0.0016 -0.8353 0.0254 0.0024 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0100 0.0056 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0080 -0.0162 -0.0014 9. (1.98254) BD ( 1) N 3 - H 22 ( 70.16%) 0.8376* N 3 s( 26.20%)p 2.81( 73.70%)d 0.00( 0.10%) -0.0004 0.5119 -0.0037 0.0003 -0.0006 0.8449 -0.0127 0.0017 -0.0001 -0.1514 0.0039 -0.0030 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0207 0.0063 -0.0222 0.0020 ( 29.84%) 0.5463* H 22 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0036 -0.0002 -0.0225 0.0042 0.0000 10. (1.97143) BD ( 1) C 4 - C 5 ( 51.77%) 0.7195* C 4 s( 37.35%)p 1.68( 62.59%)d 0.00( 0.05%) 0.0001 -0.6111 0.0059 0.0028 0.0001 0.7660 -0.0032 -0.0057 0.0021 -0.1969 -0.0193 0.0033 0.0003 0.0000 0.0000 0.0000 0.0000 0.0060 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0052 0.0129 0.0094 ( 48.23%) 0.6945* C 5 s( 33.92%)p 1.94( 65.94%)d 0.00( 0.13%) -0.0001 -0.5824 0.0065 0.0007 -0.0017 -0.7663 0.0018 0.0131 -0.0037 0.2668 -0.0288 -0.0010 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0088 0.0066 0.0000 0.0000 0.0000 0.0000 -0.0204 -0.0067 0.0272 -0.0043 11. (1.64386) BD ( 2) C 4 - C 5 ( 50.48%) 0.7105* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 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 0.9997 0.0138 0.0167 0.0008 0.0000 0.0000 -0.0090 0.0042 0.0095 0.0016 0.0000 0.0000 0.0000 0.0000 ( 49.52%) 0.7037* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 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 0.9995 0.0152 0.0178 0.0028 0.0000 0.0000 0.0214 0.0019 0.0063 -0.0009 0.0000 0.0000 0.0000 0.0000 12. (1.96827) BD ( 1) C 4 - C 9 ( 50.59%) 0.7113* C 4 s( 36.19%)p 1.76( 63.76%)d 0.00( 0.05%) -0.0000 0.6016 -0.0032 0.0013 -0.0000 0.6123 0.0016 -0.0059 0.0007 0.5120 0.0192 -0.0082 0.0019 0.0000 0.0000 0.0000 0.0000 0.0159 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0068 0.0018 -0.0128 -0.0067 ( 49.41%) 0.7029* C 9 s( 33.45%)p 1.99( 66.46%)d 0.00( 0.09%) 0.0001 0.5784 0.0036 0.0015 0.0015 -0.5786 -0.0127 0.0083 0.0004 -0.5740 0.0063 0.0064 0.0001 0.0000 0.0000 0.0000 0.0000 0.0186 0.0123 0.0000 0.0000 0.0000 0.0000 0.0023 0.0004 -0.0208 0.0001 13. (1.97572) BD ( 1) C 5 - C 6 ( 50.40%) 0.7099* C 5 s( 36.16%)p 1.76( 63.74%)d 0.00( 0.10%) -0.0001 0.6010 -0.0210 0.0006 -0.0007 -0.1871 0.0421 -0.0036 0.0015 0.7748 -0.0098 -0.0115 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0053 0.0000 0.0000 0.0000 0.0000 -0.0180 -0.0085 -0.0238 0.0033 ( 49.60%) 0.7043* C 6 s( 35.59%)p 1.81( 64.29%)d 0.00( 0.11%) 0.0001 0.5965 -0.0085 -0.0004 0.0009 0.1554 0.0358 0.0074 0.0017 -0.7852 0.0268 -0.0111 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0128 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0125 -0.0106 -0.0262 0.0049 14. (1.97634) BD ( 1) C 5 - H 17 ( 62.55%) 0.7909* C 5 s( 29.79%)p 2.35( 70.16%)d 0.00( 0.05%) 0.0003 -0.5454 -0.0215 0.0001 0.0008 0.6130 0.0038 0.0019 -0.0012 0.5707 0.0075 -0.0047 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0151 -0.0092 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 0.0131 0.0004 ( 37.45%) 0.6120* H 17 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0022 -0.0005 -0.0129 -0.0162 0.0000 15. (1.97873) BD ( 1) C 6 - C 7 ( 49.93%) 0.7066* C 6 s( 35.94%)p 1.78( 63.95%)d 0.00( 0.11%) 0.0001 0.5993 -0.0140 -0.0006 -0.0007 0.5625 0.0131 0.0117 0.0013 0.5665 -0.0427 0.0047 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0171 0.0100 0.0000 0.0000 0.0000 0.0000 0.0065 -0.0013 -0.0255 0.0046 ( 50.07%) 0.7076* C 7 s( 35.75%)p 1.79( 64.13%)d 0.00( 0.11%) 0.0001 0.5978 -0.0128 -0.0001 0.0001 -0.6061 0.0432 -0.0054 0.0004 -0.5213 -0.0163 -0.0119 -0.0020 0.0000 0.0000 -0.0000 0.0000 0.0176 0.0102 0.0000 0.0000 -0.0000 -0.0000 -0.0047 0.0027 -0.0260 0.0049 16. (1.67005) BD ( 2) C 6 - C 7 ( 49.18%) 0.7013* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -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 0.9996 0.0158 -0.0159 0.0020 0.0000 -0.0000 0.0155 0.0055 0.0014 0.0041 0.0000 -0.0000 0.0000 0.0000 ( 50.82%) 0.7129* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -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 0.9995 0.0196 -0.0160 0.0017 0.0000 0.0000 -0.0019 -0.0042 -0.0151 -0.0051 -0.0000 0.0000 0.0000 0.0000 17. (1.97903) BD ( 1) C 6 - H 16 ( 60.34%) 0.7768* C 6 s( 28.33%)p 2.53( 71.62%)d 0.00( 0.04%) 0.0004 -0.5320 -0.0190 -0.0009 0.0001 0.8105 0.0154 -0.0017 -0.0017 -0.2430 -0.0042 0.0015 0.0003 0.0000 0.0000 0.0000 0.0000 0.0095 0.0053 0.0000 0.0000 0.0000 0.0000 -0.0135 -0.0086 0.0072 0.0040 ( 39.66%) 0.6297* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0010 -0.0196 0.0054 0.0000 18. (1.97699) BD ( 1) C 7 - C 8 ( 49.59%) 0.7042* C 7 s( 35.51%)p 1.81( 64.37%)d 0.00( 0.12%) 0.0001 0.5958 -0.0128 -0.0007 0.0001 0.7716 -0.0323 0.0107 0.0009 -0.2143 -0.0343 -0.0084 -0.0020 0.0000 0.0000 -0.0000 0.0000 -0.0142 -0.0047 0.0000 0.0000 -0.0000 -0.0000 0.0106 0.0099 -0.0268 0.0053 ( 50.41%) 0.7100* C 8 s( 36.08%)p 1.77( 63.81%)d 0.00( 0.11%) -0.0000 0.6004 -0.0170 -0.0018 -0.0005 -0.7520 0.0040 0.0124 -0.0009 0.2657 -0.0432 0.0012 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0041 -0.0076 -0.0000 -0.0000 -0.0000 0.0000 0.0173 0.0070 -0.0254 0.0041 19. (1.97956) BD ( 1) C 7 - H 15 ( 60.32%) 0.7767* C 7 s( 28.61%)p 2.49( 71.35%)d 0.00( 0.04%) -0.0004 0.5345 0.0213 0.0007 -0.0002 -0.1828 -0.0016 0.0007 0.0005 0.8245 0.0158 -0.0016 -0.0020 0.0000 0.0000 -0.0000 0.0000 -0.0069 -0.0042 0.0000 0.0000 -0.0000 -0.0000 -0.0140 -0.0096 -0.0068 -0.0044 ( 39.68%) 0.6299* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0011 0.0045 -0.0201 0.0000 20. (1.97152) BD ( 1) C 8 - C 9 ( 48.82%) 0.6987* C 8 s( 35.84%)p 1.79( 64.05%)d 0.00( 0.11%) 0.0001 0.5986 -0.0053 0.0026 0.0013 0.2050 -0.0329 -0.0010 -0.0029 -0.7727 0.0068 0.0154 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.0078 -0.0000 -0.0000 -0.0000 0.0000 -0.0184 -0.0080 -0.0253 0.0025 ( 51.18%) 0.7154* C 9 s( 35.49%)p 1.82( 64.44%)d 0.00( 0.07%) -0.0001 0.5958 -0.0043 0.0008 -0.0002 -0.1798 -0.0189 0.0022 0.0007 0.7820 -0.0120 -0.0066 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0106 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.0130 -0.0178 -0.0004 21. (1.68561) BD ( 2) C 8 - C 9 ( 49.16%) 0.7011* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 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 0.9995 0.0166 0.0212 0.0030 0.0000 0.0000 -0.0028 -0.0011 -0.0177 -0.0045 0.0000 0.0000 0.0000 0.0000 ( 50.84%) 0.7130* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 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 0.9996 0.0036 0.0206 0.0040 0.0000 0.0000 -0.0137 -0.0021 0.0082 0.0083 0.0000 0.0000 0.0000 0.0000 22. (1.97873) BD ( 1) C 8 - H 14 ( 60.11%) 0.7753* C 8 s( 27.95%)p 2.58( 72.01%)d 0.00( 0.04%) -0.0004 0.5283 0.0186 -0.0007 -0.0007 0.6245 0.0159 -0.0017 -0.0020 0.5743 0.0012 0.0016 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0129 0.0124 -0.0000 -0.0000 -0.0000 0.0000 0.0019 0.0008 -0.0103 -0.0025 ( 39.89%) 0.6316* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0009 -0.0155 -0.0136 0.0000 23. (1.98212) BD ( 1) C 9 - C 10 ( 50.64%) 0.7116* C 9 s( 30.91%)p 2.23( 69.04%)d 0.00( 0.05%) -0.0001 0.5559 -0.0005 -0.0027 -0.0012 0.7950 -0.0009 -0.0088 -0.0027 -0.2411 -0.0103 0.0026 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0035 -0.0077 0.0000 0.0000 0.0000 0.0000 0.0034 0.0109 -0.0175 0.0018 ( 49.36%) 0.7026* C 10 s( 30.48%)p 2.28( 69.42%)d 0.00( 0.10%) 0.0003 0.5519 0.0144 -0.0015 0.0005 -0.8046 0.0069 0.0143 -0.0004 0.2155 -0.0110 -0.0028 0.0005 0.0000 -0.0000 0.0000 0.0000 -0.0126 -0.0009 0.0000 -0.0000 -0.0000 -0.0000 0.0233 -0.0007 -0.0172 0.0010 24. (1.98804) BD ( 1) C 10 - H 11 ( 60.92%) 0.7805* C 10 s( 23.64%)p 3.23( 76.29%)d 0.00( 0.07%) -0.0001 0.4862 -0.0018 0.0032 0.0004 0.5206 -0.0092 0.0069 -0.0012 0.7010 0.0194 0.0024 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0187 0.0059 0.0000 0.0000 -0.0000 -0.0000 -0.0101 -0.0013 -0.0152 -0.0003 ( 39.08%) 0.6252* H 11 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0007 0.0004 -0.0095 -0.0128 0.0000 25. (1.98034) BD ( 1) C 10 - H 12 ( 60.28%) 0.7764* C 10 s( 22.93%)p 3.36( 76.97%)d 0.00( 0.10%) -0.0001 0.4788 -0.0057 -0.0009 -0.0004 0.1993 -0.0185 0.0027 -0.0011 -0.4799 -0.0069 0.0013 0.0009 0.7066 0.0005 0.0036 0.0019 -0.0038 -0.0005 0.0061 0.0027 -0.0255 0.0003 -0.0086 0.0004 0.0140 0.0024 ( 39.72%) 0.6302* H 12 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0021 -0.0000 -0.0041 0.0066 -0.0129 26. (1.98034) BD ( 1) C 10 - H 13 ( 60.28%) 0.7764* C 10 s( 22.93%)p 3.36( 76.97%)d 0.00( 0.10%) -0.0001 0.4788 -0.0057 -0.0009 -0.0004 0.1993 -0.0185 0.0027 -0.0011 -0.4799 -0.0069 0.0013 0.0009 -0.7066 -0.0005 -0.0036 -0.0019 -0.0038 -0.0005 -0.0061 -0.0027 0.0255 -0.0003 -0.0086 0.0004 0.0140 0.0024 ( 39.72%) 0.6302* H 13 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0021 -0.0000 -0.0041 0.0066 0.0129 27. (1.99929) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 28. (1.99944) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 29. (1.99926) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -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 0.0000 0.0000 -0.0000 0.0000 30. (1.99888) CR ( 1) C 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 31. (1.99905) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 32. (1.99916) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0004 -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 33. (1.99914) CR ( 1) C 7 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 34. (1.99905) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 35. (1.99897) CR ( 1) C 9 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 36. (1.99930) CR ( 1) C 10 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 37. (1.99974) CR ( 1) O 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -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 -0.0000 -0.0000 0.0000 0.0000 38. (1.66669) LP ( 1) N 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 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 0.9997 0.0172 0.0068 0.0006 0.0000 0.0000 -0.0018 -0.0009 -0.0126 0.0035 0.0000 0.0000 0.0000 0.0000 39. (1.97777) LP ( 1) O 21 s( 58.76%)p 0.70( 41.14%)d 0.00( 0.10%) -0.0004 0.7666 -0.0060 0.0020 0.0001 -0.6413 0.0036 0.0002 -0.0047 -0.0074 -0.0038 -0.0038 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0022 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0003 0.0167 0.0005 40. (1.86619) LP ( 2) O 21 s( 0.01%)p 1.00( 99.69%)d 0.00( 0.30%) 0.0000 0.0079 0.0039 -0.0028 -0.0000 -0.0023 -0.0007 0.0018 -0.0010 0.9983 0.0137 -0.0075 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0547 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0009 -0.0000 -0.0015 0.0002 41. (0.00226) RY*( 1) C 1 s( 2.21%)p42.75( 94.34%)d 1.56( 3.45%) -0.0000 0.0024 -0.0414 0.1423 0.0094 -0.0010 -0.8272 0.0176 0.0625 0.0084 -0.4991 -0.0496 0.0580 -0.0000 -0.0000 -0.0000 -0.0000 0.0039 0.0532 0.0000 -0.0000 0.0000 0.0000 0.1201 -0.1158 -0.0544 0.0298 42. (0.00123) RY*( 2) C 1 s( 0.00%)p 1.00( 75.23%)d 0.33( 24.77%) -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 0.0012 0.8590 0.0108 0.1196 0.0000 0.0000 0.4075 -0.2487 0.0563 -0.1289 -0.0000 -0.0000 0.0000 0.0000 43. (0.00121) RY*( 3) C 1 s( 26.15%)p 2.17( 56.74%)d 0.65( 17.11%) 0.0000 0.0072 0.4867 0.1568 -0.0003 0.0081 0.4274 0.0076 0.0066 -0.0170 -0.6157 -0.0718 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.2455 0.0943 -0.0000 0.0000 -0.0000 -0.0000 0.2834 -0.0687 0.0381 -0.1241 44. (0.00024) RY*( 4) C 1 s( 0.00%)p 1.00( 11.20%)d 7.93( 88.80%) -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 0.0207 0.0758 -0.3113 -0.0946 0.0000 0.0000 -0.2191 0.0244 0.9147 0.0514 -0.0000 -0.0000 0.0000 0.0000 45. (0.00023) RY*( 5) C 1 s( 8.17%)p 2.65( 21.64%)d 8.59( 70.19%) 0.0000 0.0033 0.2324 -0.1619 -0.0381 0.0254 -0.0183 0.0405 -0.0524 -0.0098 -0.3327 0.1954 -0.2491 0.0000 0.0000 0.0000 0.0000 0.0814 -0.0145 -0.0000 0.0000 -0.0000 -0.0000 -0.7938 0.2087 0.0893 0.1157 46. (0.00013) RY*( 6) C 1 s( 14.06%)p 4.21( 59.23%)d 1.90( 26.70%) 0.0000 -0.0068 0.0845 0.3612 -0.0549 0.0114 -0.1278 0.4022 0.1858 0.0023 0.2899 0.0077 -0.5436 -0.0000 -0.0000 -0.0000 -0.0000 -0.3725 0.2835 0.0000 -0.0000 0.0000 0.0000 -0.0394 -0.0726 0.1804 -0.0924 47. (0.00008) RY*( 7) C 1 s( 18.66%)p 1.78( 33.15%)d 2.58( 48.19%) 48. (0.00004) RY*( 8) C 1 s( 0.00%)p 1.00( 63.10%)d 0.58( 36.90%) 49. (0.00002) RY*( 9) C 1 s( 1.86%)p41.79( 77.65%)d11.03( 20.50%) 50. (0.00002) RY*(10) C 1 s( 10.16%)p 7.00( 71.18%)d 1.84( 18.66%) 51. (0.00002) RY*(11) C 1 s( 70.01%)p 0.18( 12.46%)d 0.25( 17.52%) 52. (0.00002) RY*(12) C 1 s( 25.02%)p 0.73( 18.36%)d 2.26( 56.62%) 53. (0.00000) RY*(13) C 1 s( 8.51%)p 7.61( 64.78%)d 3.14( 26.72%) 54. (0.00000) RY*(14) C 1 s( 1.13%)p 3.24( 3.67%)d84.22( 95.20%) 55. (0.00001) RY*(15) C 1 s( 0.00%)p 1.00( 42.84%)d 1.33( 57.16%) 56. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 8.81%)d10.35( 91.19%) 57. (0.00000) RY*(17) C 1 s( 98.37%)p 0.01( 1.17%)d 0.00( 0.46%) 58. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 1.46%)d67.42( 98.54%) 59. (0.00000) RY*(19) C 1 s( 2.50%)p30.90( 77.20%)d 8.13( 20.30%) 60. (0.00000) RY*(20) C 1 s( 10.00%)p 0.73( 7.30%)d 8.27( 82.70%) 61. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 97.47%)d 0.03( 2.53%) 62. (0.00000) RY*(22) C 1 s( 3.21%)p 0.44( 1.42%)d29.68( 95.36%) 63. (0.01529) RY*( 1) C 2 s( 11.75%)p 7.48( 87.97%)d 0.02( 0.27%) 0.0000 0.0344 0.3405 -0.0058 -0.0189 -0.0533 -0.9320 0.0308 -0.0305 -0.0183 0.0764 -0.0140 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0317 -0.0111 -0.0000 -0.0000 -0.0000 -0.0000 0.0360 0.0156 -0.0089 -0.0006 64. (0.00596) RY*( 2) C 2 s( 5.46%)p14.50( 79.07%)d 2.84( 15.47%) -0.0000 0.0083 0.2236 -0.0630 0.0226 0.0150 0.1401 0.0763 0.0174 0.0246 0.8666 0.0941 0.0646 0.0000 0.0000 0.0000 0.0000 -0.3823 0.0696 0.0000 0.0000 0.0000 0.0000 0.0511 0.0001 0.0148 -0.0297 65. (0.00327) RY*( 3) C 2 s( 0.00%)p 1.00( 30.97%)d 2.23( 69.03%) 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 0.0541 -0.3796 -0.3263 0.2371 0.0000 0.0000 0.7506 0.1222 0.3224 0.0900 0.0000 0.0000 0.0000 0.0000 66. (0.00219) RY*( 4) C 2 s( 8.57%)p 3.91( 33.55%)d 6.75( 57.88%) -0.0000 -0.0043 0.2639 -0.1255 -0.0165 -0.0095 0.0284 0.0822 -0.0257 0.0292 -0.4603 0.3065 0.1429 -0.0000 -0.0000 -0.0000 -0.0000 -0.7438 0.0401 -0.0000 -0.0000 -0.0000 -0.0000 -0.1135 -0.0137 -0.0265 -0.1013 67. (0.00107) RY*( 5) C 2 s( 40.65%)p 0.49( 19.75%)d 0.97( 39.59%) 0.0000 0.0007 0.6252 0.1198 0.0365 -0.0317 0.2220 -0.1014 -0.3252 0.0107 -0.0196 -0.1751 -0.0062 0.0000 0.0000 0.0000 0.0000 0.2233 -0.0053 0.0000 0.0000 0.0000 0.0000 -0.5788 0.0269 0.0624 0.0800 68. (0.00100) RY*( 6) C 2 s( 0.00%)p 1.00( 57.33%)d 0.74( 42.67%) 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 -0.0246 0.6315 -0.3672 -0.1976 0.0000 0.0000 -0.0682 0.0154 0.6240 0.1802 0.0000 0.0000 0.0000 0.0000 69. (0.00030) RY*( 7) C 2 s( 24.29%)p 1.27( 30.91%)d 1.84( 44.80%) -0.0000 -0.0104 0.4853 -0.0794 -0.0317 0.0039 0.1842 -0.2203 0.1362 0.0103 -0.0969 0.3217 0.3083 0.0000 0.0000 0.0000 0.0000 0.3258 0.0754 0.0000 0.0000 0.0000 0.0000 0.5753 -0.0358 0.0450 0.0441 70. (0.00017) RY*( 8) C 2 s( 19.33%)p 3.53( 68.21%)d 0.64( 12.46%) -0.0000 -0.0066 0.3427 0.1197 -0.2480 0.0048 0.1298 0.2881 0.4097 0.0101 -0.1037 -0.4611 -0.4369 -0.0000 -0.0000 -0.0000 -0.0000 -0.1096 0.0181 -0.0000 -0.0000 -0.0000 -0.0000 0.2307 -0.0654 -0.2313 0.0360 71. (0.00015) RY*( 9) C 2 s( 0.00%)p 1.00( 35.26%)d 1.84( 64.74%) 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 0.0044 0.4951 -0.2550 -0.2060 0.0000 0.0000 0.4795 0.0579 -0.5930 -0.2500 0.0000 0.0000 0.0000 0.0000 72. (0.00008) RY*(10) C 2 s( 74.26%)p 0.23( 17.11%)d 0.12( 8.62%) 73. (0.00004) RY*(11) C 2 s( 6.07%)p11.85( 71.97%)d 3.62( 21.96%) 74. (0.00004) RY*(12) C 2 s( 12.68%)p 0.84( 10.59%)d 6.05( 76.73%) 75. (0.00003) RY*(13) C 2 s( 0.00%)p 1.00( 72.55%)d 0.38( 27.45%) 76. (0.00000) RY*(14) C 2 s( 1.18%)p 4.90( 5.80%)d78.51( 93.01%) 77. (0.00000) RY*(15) C 2 s( 56.79%)p 0.02( 0.97%)d 0.74( 42.25%) 78. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 3.17%)d30.57( 96.83%) 79. (0.00001) RY*(17) C 2 s( 9.52%)p 7.78( 74.05%)d 1.73( 16.43%) 80. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 1.52%)d64.90( 98.48%) 81. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 99.36%)d 0.01( 0.64%) 82. (0.00000) RY*(20) C 2 s( 1.75%)p 0.85( 1.49%)d55.14( 96.75%) 83. (0.00001) RY*(21) C 2 s( 4.29%)p21.31( 91.39%)d 1.01( 4.32%) 84. (0.00001) RY*(22) C 2 s( 23.39%)p 0.32( 7.41%)d 2.96( 69.19%) 85. (0.00470) RY*( 1) N 3 s( 3.91%)p23.40( 91.57%)d 1.15( 4.51%) -0.0000 -0.0122 0.1967 0.0164 -0.0008 -0.0059 -0.9011 -0.1664 -0.0043 0.0060 0.2576 0.0981 -0.0077 -0.0000 -0.0000 -0.0000 -0.0000 -0.0043 0.0646 -0.0000 -0.0000 -0.0000 -0.0000 0.0275 -0.1857 -0.0743 0.0135 86. (0.00384) RY*( 2) N 3 s( 0.00%)p 1.00( 88.29%)d 0.13( 11.71%) 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 -0.0158 0.8738 -0.3442 0.0252 0.0000 0.0000 0.2108 -0.0240 -0.2679 0.0172 0.0000 0.0000 0.0000 0.0000 87. (0.00195) RY*( 3) N 3 s( 14.35%)p 5.21( 74.78%)d 0.76( 10.87%) 0.0000 0.0000 0.3761 0.0447 -0.0049 -0.0043 0.2870 0.2317 -0.0015 0.0078 0.7776 -0.0009 -0.0841 0.0000 0.0000 0.0000 0.0000 -0.0761 -0.0362 0.0000 0.0000 0.0000 0.0000 0.3061 -0.0823 -0.0032 -0.0330 88. (0.00096) RY*( 4) N 3 s( 1.17%)p52.55( 61.48%)d31.93( 37.35%) -0.0000 -0.0138 0.0959 -0.0428 -0.0222 0.0099 -0.1318 0.7691 0.0226 -0.0080 -0.0128 0.0025 -0.0713 -0.0000 -0.0000 -0.0000 -0.0000 -0.0705 0.0301 -0.0000 -0.0000 -0.0000 -0.0000 -0.5484 0.0669 -0.2413 0.0647 89. (0.00052) RY*( 5) N 3 s( 17.71%)p 2.32( 41.12%)d 2.33( 41.18%) 0.0000 0.0035 0.4129 0.0803 0.0103 -0.0070 -0.1076 0.3935 -0.0690 0.0065 -0.4786 -0.1040 0.0068 0.0000 0.0000 0.0000 0.0000 0.2076 0.1736 0.0000 0.0000 0.0000 0.0000 0.5594 -0.0260 0.1399 -0.0729 90. (0.00039) RY*( 6) N 3 s( 37.80%)p 1.22( 46.00%)d 0.43( 16.20%) -0.0000 -0.0134 0.5631 -0.2463 -0.0105 0.0038 0.0869 -0.3282 -0.0910 -0.0131 -0.1248 -0.5661 -0.0147 0.0000 0.0000 0.0000 0.0000 -0.1594 -0.0335 0.0000 0.0000 0.0000 0.0000 -0.1998 0.0633 -0.2937 0.0730 91. (0.00030) RY*( 7) N 3 s( 0.00%)p 1.00( 8.53%)d10.73( 91.47%) 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 0.0035 0.1733 0.2321 -0.0365 0.0000 0.0000 0.5020 -0.0710 0.6919 0.4230 0.0000 0.0000 0.0000 0.0000 92. (0.00026) RY*( 8) N 3 s( 20.52%)p 2.13( 43.65%)d 1.75( 35.83%) -0.0000 -0.0014 0.4498 -0.0538 0.0046 0.0178 0.1385 -0.1542 -0.0555 0.0124 -0.0563 0.5857 0.2093 0.0000 0.0000 0.0000 0.0000 0.4988 -0.2152 0.0000 0.0000 0.0000 0.0000 -0.2397 0.0584 -0.0428 0.0225 93. (0.00024) RY*( 9) N 3 s( 4.06%)p 8.44( 34.31%)d15.17( 61.63%) 0.0000 0.0059 0.2013 -0.0008 0.0070 -0.0121 0.0766 -0.0707 -0.0752 -0.0156 -0.2001 0.5325 -0.0500 -0.0000 -0.0000 -0.0000 -0.0000 -0.7512 0.1927 -0.0000 -0.0000 -0.0000 -0.0000 0.0775 0.0421 -0.0842 0.0039 94. (0.00016) RY*(10) N 3 s( 0.00%)p 1.00( 85.09%)d 0.18( 14.91%) 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 -0.0126 0.2638 0.8837 -0.0141 0.0000 0.0000 0.0498 -0.1121 -0.2437 -0.2734 0.0000 0.0000 0.0000 0.0000 95. (0.00013) RY*(11) N 3 s( 0.00%)p 1.00( 14.17%)d 6.06( 85.83%) 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 0.0028 -0.3599 -0.1098 0.0070 0.0000 0.0000 0.7409 -0.3621 -0.4197 -0.0453 0.0000 0.0000 0.0000 0.0000 96. (0.00011) RY*(12) N 3 s( 5.42%)p 0.23( 1.24%)d17.23( 93.34%) 0.0000 0.0307 0.2147 -0.0703 0.0471 0.0102 -0.0354 -0.0140 0.0308 -0.0087 0.0465 -0.0873 -0.0078 0.0000 0.0000 0.0000 0.0000 -0.1238 0.1082 0.0000 0.0000 0.0000 0.0000 -0.3449 0.0497 0.8658 -0.1879 97. (0.00006) RY*(13) N 3 s( 12.94%)p 3.93( 50.85%)d 2.80( 36.21%) 98. (0.00004) RY*(14) N 3 s( 2.68%)p22.06( 59.13%)d14.24( 38.19%) 99. (0.00002) RY*(15) N 3 s( 0.00%)p 1.00( 3.29%)d29.42( 96.71%) 100. (0.00001) RY*(16) N 3 s( 77.03%)p 0.05( 4.19%)d 0.24( 18.78%) 101. (0.00001) RY*(17) N 3 s( 2.49%)p35.03( 87.10%)d 4.19( 10.41%) 102. (0.00000) RY*(18) N 3 s( 99.64%)p 0.00( 0.03%)d 0.00( 0.33%) 103. (0.00000) RY*(19) N 3 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 104. (0.00001) RY*(20) N 3 s( 0.03%)p99.99( 4.26%)d99.99( 95.71%) 105. (0.00000) RY*(21) N 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 106. (0.00000) RY*(22) N 3 s( 0.41%)p 1.07( 0.44%)d99.99( 99.15%) 107. (0.00669) RY*( 1) C 4 s( 0.34%)p99.99( 93.31%)d18.97( 6.36%) -0.0000 -0.0172 0.0486 0.0255 0.0065 -0.0023 0.8113 -0.0441 -0.0081 -0.0032 0.5215 -0.0267 0.0129 0.0000 0.0000 0.0000 0.0000 0.0803 -0.2212 0.0000 0.0000 0.0000 0.0000 -0.0303 0.0678 0.0279 0.0438 108. (0.00471) RY*( 2) C 4 s( 0.69%)p99.99( 92.19%)d10.37( 7.13%) 0.0000 0.0281 0.0759 0.0157 0.0089 0.0008 0.5141 -0.0133 -0.0206 -0.0028 -0.8092 0.0464 0.0079 -0.0000 -0.0000 -0.0000 -0.0000 -0.0538 0.0412 -0.0000 -0.0000 -0.0000 -0.0000 -0.1385 0.2079 -0.0505 -0.0413 109. (0.00199) RY*( 3) C 4 s( 0.00%)p 1.00( 64.48%)d 0.55( 35.52%) 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 -0.0237 0.6563 0.4613 0.0266 0.0000 0.0000 -0.2157 0.0607 0.5215 -0.1817 0.0000 0.0000 0.0000 0.0000 110. (0.00081) RY*( 4) C 4 s( 31.12%)p 0.23( 7.25%)d 1.98( 61.64%) -0.0000 -0.0153 0.5245 -0.1882 -0.0191 -0.0002 0.0511 0.1153 -0.2157 0.0162 0.0917 -0.0158 -0.0340 0.0000 0.0000 0.0000 0.0000 0.0311 0.3068 0.0000 0.0000 0.0000 0.0000 -0.3544 -0.3890 -0.2635 -0.4183 111. (0.00070) RY*( 5) C 4 s( 12.55%)p 0.76( 9.49%)d 6.21( 77.96%) -0.0000 -0.0113 0.3514 0.0365 0.0234 -0.0039 -0.0645 0.1358 0.0479 0.0094 0.1598 0.0775 -0.1958 0.0000 0.0000 0.0000 0.0000 0.1518 0.4088 0.0000 0.0000 0.0000 0.0000 0.2155 0.7317 -0.0847 -0.0218 112. (0.00052) RY*( 6) C 4 s( 0.00%)p 1.00( 11.40%)d 7.77( 88.60%) 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 0.0029 -0.2037 0.2676 0.0298 0.0000 0.0000 0.8404 -0.1787 0.3845 -0.0060 0.0000 0.0000 0.0000 0.0000 113. (0.00047) RY*( 7) C 4 s( 23.18%)p 0.88( 20.44%)d 2.43( 56.37%) -0.0000 -0.0057 0.4775 0.0541 -0.0302 -0.0059 -0.1673 0.0471 0.3737 0.0077 -0.0396 -0.1408 0.1144 -0.0000 -0.0000 -0.0000 -0.0000 -0.1762 -0.6678 -0.0000 -0.0000 -0.0000 -0.0000 -0.0007 0.1602 -0.1658 -0.1833 114. (0.00043) RY*( 8) C 4 s( 0.00%)p 1.00( 38.61%)d 1.59( 61.39%) 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 -0.0039 -0.5852 0.1975 -0.0674 0.0000 0.0000 -0.4727 -0.2017 0.5020 0.3129 0.0000 0.0000 0.0000 0.0000 115. (0.00022) RY*( 9) C 4 s( 29.53%)p 0.30( 8.95%)d 2.08( 61.52%) 0.0000 0.0158 0.5368 0.0757 0.0339 0.0002 -0.0082 0.0837 -0.1783 0.0125 -0.0302 0.0318 0.2204 0.0000 0.0000 0.0000 0.0000 -0.2004 0.0743 0.0000 0.0000 0.0000 0.0000 0.0369 -0.1453 0.4588 0.5802 116. (0.00015) RY*(10) C 4 s( 3.30%)p10.32( 34.02%)d19.02( 62.69%) 0.0000 -0.0079 0.0914 0.1326 -0.0834 0.0077 0.0810 -0.3143 -0.3432 -0.0149 -0.0505 -0.3132 0.1269 0.0000 0.0000 0.0000 0.0000 -0.2117 0.0641 0.0000 0.0000 0.0000 0.0000 0.7030 -0.1031 -0.1346 -0.2345 117. (0.00009) RY*(11) C 4 s( 7.35%)p 6.27( 46.10%)d 6.33( 46.54%) 118. (0.00009) RY*(12) C 4 s( 26.82%)p 1.57( 42.18%)d 1.16( 31.00%) 119. (0.00008) RY*(13) C 4 s( 0.00%)p 1.00( 34.94%)d 1.86( 65.06%) 120. (0.00007) RY*(14) C 4 s( 44.17%)p 0.50( 22.08%)d 0.76( 33.75%) 121. (0.00004) RY*(15) C 4 s( 10.54%)p 5.92( 62.42%)d 2.56( 27.04%) 122. (0.00003) RY*(16) C 4 s( 5.24%)p13.44( 70.46%)d 4.63( 24.30%) 123. (0.00002) RY*(17) C 4 s( 2.42%)p35.50( 85.96%)d 4.80( 11.62%) 124. (0.00001) RY*(18) C 4 s( 0.00%)p 1.00( 15.13%)d 5.61( 84.87%) 125. (0.00000) RY*(19) C 4 s( 94.60%)p 0.03( 3.31%)d 0.02( 2.09%) 126. (0.00001) RY*(20) C 4 s( 0.00%)p 1.00( 36.06%)d 1.77( 63.94%) 127. (0.00000) RY*(21) C 4 s( 8.32%)p 0.22( 1.86%)d10.80( 89.82%) 128. (0.00000) RY*(22) C 4 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 129. (0.00539) RY*( 1) C 5 s( 0.17%)p99.99( 89.60%)d60.16( 10.23%) -0.0000 0.0195 0.0330 -0.0108 -0.0107 0.0179 -0.6304 0.1235 -0.0617 0.0163 -0.6917 0.0076 0.0194 -0.0000 -0.0000 -0.0000 -0.0000 -0.1141 0.2934 -0.0000 -0.0000 -0.0000 -0.0000 -0.0084 -0.0259 -0.0469 0.0158 130. (0.00267) RY*( 2) C 5 s( 0.60%)p99.99( 97.74%)d 2.76( 1.66%) -0.0000 -0.0091 0.0751 0.0163 -0.0024 0.0247 0.6808 -0.1701 -0.0534 -0.0283 -0.6777 0.0772 0.1247 0.0000 0.0000 0.0000 0.0000 0.0217 -0.0656 0.0000 0.0000 0.0000 0.0000 -0.0314 0.0510 0.0720 -0.0548 131. (0.00126) RY*( 3) C 5 s( 0.00%)p 1.00( 91.61%)d 0.09( 8.39%) 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 -0.0148 0.8722 0.3878 0.0682 0.0000 0.0000 -0.2138 0.0703 -0.1744 0.0534 0.0000 0.0000 0.0000 0.0000 132. (0.00095) RY*( 4) C 5 s( 59.78%)p 0.08( 5.02%)d 0.59( 35.20%) 0.0000 0.0056 0.7725 -0.0132 0.0275 0.0026 0.0938 -0.0341 -0.0122 0.0193 0.1469 0.0666 -0.1170 0.0000 0.0000 0.0000 0.0000 -0.4955 0.3050 0.0000 0.0000 0.0000 0.0000 -0.0090 0.0645 0.0671 -0.0694 133. (0.00038) RY*( 5) C 5 s( 0.00%)p 1.00( 1.46%)d67.36( 98.54%) 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 -0.0114 0.0695 -0.0530 0.0828 0.0000 0.0000 0.6163 0.3318 -0.5081 -0.4871 0.0000 0.0000 0.0000 0.0000 134. (0.00037) RY*( 6) C 5 s( 8.32%)p 5.86( 48.73%)d 5.16( 42.95%) 0.0000 -0.0044 0.1732 0.2300 0.0170 -0.0013 -0.1996 -0.3477 0.3913 0.0113 -0.0828 0.2812 -0.2958 -0.0000 -0.0000 -0.0000 -0.0000 0.1532 -0.3319 -0.0000 -0.0000 -0.0000 -0.0000 -0.2374 0.4538 -0.1767 0.0484 135. (0.00022) RY*( 7) C 5 s( 9.23%)p 3.62( 33.40%)d 6.22( 57.37%) 0.0000 0.0032 0.2728 0.1292 -0.0336 -0.0036 -0.0632 0.1008 -0.3528 0.0274 -0.0033 0.4389 -0.0440 0.0000 0.0000 0.0000 0.0000 0.3514 -0.1563 0.0000 0.0000 0.0000 0.0000 0.6467 -0.0361 -0.0459 0.0648 136. (0.00018) RY*( 8) C 5 s( 0.00%)p 1.00( 55.34%)d 0.81( 44.66%) 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 -0.0208 -0.1175 0.7295 -0.0839 0.0000 0.0000 0.3060 -0.0712 0.5075 -0.3006 0.0000 0.0000 0.0000 0.0000 137. (0.00014) RY*( 9) C 5 s( 22.90%)p 1.43( 32.74%)d 1.94( 44.36%) -0.0000 0.0092 0.4723 0.0723 -0.0236 0.0208 -0.1013 0.0198 0.0326 0.0067 -0.0675 -0.5571 -0.0192 -0.0000 -0.0000 -0.0000 -0.0000 0.5051 -0.2089 -0.0000 -0.0000 -0.0000 -0.0000 -0.1478 -0.2629 0.2026 -0.1131 138. (0.00011) RY*(10) C 5 s( 14.11%)p 1.30( 18.33%)d 4.79( 67.56%) 0.0000 -0.0261 -0.0258 0.3655 -0.0785 -0.0103 0.0988 -0.0774 0.0586 -0.0140 -0.0775 -0.2876 -0.2739 0.0000 0.0000 0.0000 0.0000 -0.2694 -0.1228 0.0000 0.0000 0.0000 0.0000 0.1963 -0.4007 -0.5889 0.2050 139. (0.00007) RY*(11) C 5 s( 9.63%)p 8.62( 83.05%)d 0.76( 7.32%) 140. (0.00005) RY*(12) C 5 s( 38.37%)p 0.19( 7.18%)d 1.42( 54.45%) 141. (0.00003) RY*(13) C 5 s( 4.78%)p 8.95( 42.83%)d10.95( 52.39%) 142. (0.00003) RY*(14) C 5 s( 29.44%)p 1.14( 33.48%)d 1.26( 37.08%) 143. (0.00001) RY*(15) C 5 s( 10.77%)p 3.47( 37.33%)d 4.82( 51.90%) 144. (0.00002) RY*(16) C 5 s( 0.00%)p 1.00( 10.36%)d 8.65( 89.64%) 145. (0.00001) RY*(17) C 5 s( 0.00%)p 1.00( 41.49%)d 1.41( 58.51%) 146. (0.00000) RY*(18) C 5 s( 86.21%)p 0.11( 9.80%)d 0.05( 3.98%) 147. (0.00001) RY*(19) C 5 s( 4.76%)p12.59( 59.96%)d 7.41( 35.28%) 148. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 6.30%)d14.88( 93.70%) 149. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 93.49%)d 0.07( 6.51%) 150. (0.00000) RY*(22) C 5 s( 1.05%)p 0.92( 0.96%)d93.65( 97.99%) 151. (0.00615) RY*( 1) C 6 s( 0.31%)p99.99( 89.19%)d34.16( 10.50%) 0.0000 -0.0211 0.0490 -0.0110 0.0104 -0.0295 0.9087 0.0547 0.0268 0.0123 -0.2399 -0.0539 -0.0307 -0.0000 -0.0000 0.0000 -0.0000 -0.0312 0.1486 -0.0000 -0.0000 -0.0000 -0.0000 0.0936 -0.2633 0.0565 -0.0262 152. (0.00221) RY*( 2) C 6 s( 0.06%)p99.99( 99.34%)d 9.86( 0.60%) -0.0000 0.0008 0.0044 -0.0161 0.0182 0.0143 0.2564 0.0347 -0.0582 0.0458 0.9306 0.0867 -0.2171 -0.0000 0.0000 -0.0000 0.0000 0.0515 -0.0514 -0.0000 -0.0000 -0.0000 -0.0000 0.0107 0.0122 -0.0198 0.0077 153. (0.00079) RY*( 3) C 6 s( 0.00%)p 1.00( 74.46%)d 0.34( 25.54%) 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 -0.0084 0.8426 -0.1323 0.1306 -0.0000 0.0000 -0.4544 0.1149 -0.0511 -0.1820 -0.0000 0.0000 -0.0000 -0.0000 154. (0.00069) RY*( 4) C 6 s( 17.78%)p 2.22( 39.51%)d 2.40( 42.71%) -0.0000 0.0018 0.4130 -0.0733 0.0432 0.0097 -0.0183 -0.1615 -0.1325 0.0026 -0.0431 -0.5531 -0.2080 -0.0000 -0.0000 0.0000 -0.0000 0.3187 -0.5345 -0.0000 -0.0000 -0.0000 -0.0000 -0.0124 -0.1988 -0.0088 -0.0011 155. (0.00054) RY*( 5) C 6 s( 25.44%)p 0.52( 13.15%)d 2.41( 61.41%) -0.0000 0.0045 0.4494 -0.2262 -0.0349 0.0013 0.1658 0.1280 -0.0692 -0.0016 -0.0593 0.2470 0.1354 0.0000 0.0000 -0.0000 0.0000 0.1980 0.0025 0.0000 0.0000 0.0000 0.0000 -0.5887 0.4648 0.0870 -0.0684 156. (0.00042) RY*( 6) C 6 s( 0.00%)p 1.00( 1.27%)d77.79( 98.73%) 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 -0.0058 0.1084 0.0272 0.0131 -0.0000 0.0000 -0.0305 0.2993 0.7795 0.5378 -0.0000 0.0000 -0.0000 -0.0000 157. (0.00021) RY*( 7) C 6 s( 64.56%)p 0.20( 12.69%)d 0.35( 22.75%) -0.0000 0.0049 0.6500 0.4693 -0.0530 0.0206 -0.1454 0.0882 -0.2604 -0.0014 0.0819 0.0741 0.1324 -0.0000 -0.0000 0.0000 -0.0000 -0.1988 0.3188 -0.0000 -0.0000 -0.0000 -0.0000 0.1162 -0.2642 0.0214 -0.0506 158. (0.00013) RY*( 8) C 6 s( 35.84%)p 0.10( 3.52%)d 1.69( 60.64%) 0.0000 -0.0185 -0.2545 0.5415 0.0106 -0.0273 0.0394 0.1059 -0.0638 0.0034 -0.0503 -0.0498 -0.1123 -0.0000 -0.0000 0.0000 -0.0000 0.3838 0.0976 -0.0000 -0.0000 -0.0000 -0.0000 -0.4430 -0.1068 -0.4748 0.1279 159. (0.00005) RY*( 9) C 6 s( 11.35%)p 5.03( 57.11%)d 2.78( 31.54%) 160. (0.00005) RY*(10) C 6 s( 0.09%)p99.99( 64.98%)d99.99( 34.93%) 161. (0.00003) RY*(11) C 6 s( 1.55%)p22.22( 34.55%)d41.09( 63.90%) 162. (0.00000) RY*(12) C 6 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 163. (0.00001) RY*(13) C 6 s( 6.42%)p11.75( 75.36%)d 2.84( 18.23%) 164. (0.00001) RY*(14) C 6 s( 1.24%)p52.22( 64.87%)d27.28( 33.89%) 165. (0.00001) RY*(15) C 6 s( 0.00%)p 1.00( 22.29%)d 3.49( 77.71%) 166. (0.00001) RY*(16) C 6 s( 0.00%)p 1.00( 1.64%)d60.05( 98.36%) 167. (0.00000) RY*(17) C 6 s( 96.01%)p 0.02( 2.39%)d 0.02( 1.61%) 168. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 1.33%)d74.15( 98.67%) 169. (0.00001) RY*(19) C 6 s( 23.74%)p 0.41( 9.82%)d 2.80( 66.44%) 170. (0.00000) RY*(20) C 6 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 171. (0.00001) RY*(21) C 6 s( 14.80%)p 2.16( 32.02%)d 3.59( 53.18%) 172. (0.00000) RY*(22) C 6 s( 0.94%)p 1.76( 1.65%)d99.99( 97.42%) 173. (0.00648) RY*( 1) C 7 s( 0.49%)p99.99( 90.03%)d19.50( 9.48%) -0.0000 0.0223 -0.0307 0.0580 -0.0074 0.0112 -0.1471 -0.0369 -0.0332 -0.0313 0.9319 0.0769 0.0288 -0.0000 -0.0000 0.0000 -0.0000 0.0275 -0.1139 0.0000 0.0000 0.0000 0.0000 0.0860 -0.2696 -0.0310 0.0073 174. (0.00230) RY*( 2) C 7 s( 0.29%)p99.99( 99.18%)d 1.86( 0.53%) -0.0000 -0.0011 0.0528 0.0087 -0.0013 0.0497 0.9487 0.1196 -0.2163 0.0095 0.1580 0.0252 -0.0509 0.0000 0.0000 -0.0000 0.0000 -0.0484 0.0438 -0.0000 -0.0000 -0.0000 -0.0000 0.0128 0.0148 0.0218 -0.0143 175. (0.00113) RY*( 3) C 7 s( 0.00%)p 1.00( 80.93%)d 0.24( 19.07%) 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 -0.0140 0.8813 -0.1322 0.1222 -0.0000 -0.0000 -0.0438 0.0642 0.4054 -0.1424 0.0000 -0.0000 -0.0000 -0.0000 176. (0.00068) RY*( 4) C 7 s( 51.15%)p 0.21( 10.58%)d 0.75( 38.27%) -0.0000 0.0053 0.7134 -0.0469 0.0164 -0.0001 0.0113 0.2361 0.1423 -0.0142 -0.0762 0.0235 0.1521 -0.0000 -0.0000 0.0000 -0.0000 0.3216 -0.3594 0.0000 0.0000 0.0000 0.0000 0.3682 -0.0911 0.0451 -0.0645 177. (0.00058) RY*( 5) C 7 s( 8.25%)p 4.49( 37.06%)d 6.63( 54.69%) -0.0000 0.0024 0.2711 -0.0943 -0.0119 0.0035 -0.0142 -0.5317 -0.2520 -0.0029 -0.0988 -0.1170 0.0263 0.0000 0.0000 -0.0000 0.0000 -0.1933 0.4497 -0.0000 -0.0000 -0.0000 -0.0000 0.3787 -0.4032 0.0267 -0.0230 178. (0.00038) RY*( 6) C 7 s( 0.00%)p 1.00( 2.89%)d33.60( 97.11%) -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 0.0071 -0.0911 -0.1365 -0.0438 -0.0000 -0.0000 0.6847 0.6765 0.1754 0.1183 -0.0000 0.0000 0.0000 0.0000 179. (0.00020) RY*( 7) C 7 s( 44.88%)p 0.23( 10.29%)d 1.00( 44.83%) -0.0000 -0.0050 0.4982 0.4473 -0.0220 0.0002 -0.0820 -0.0025 -0.0523 -0.0146 0.1749 -0.1940 0.1583 -0.0000 -0.0000 0.0000 -0.0000 -0.2284 0.2874 -0.0000 -0.0000 -0.0000 -0.0000 -0.2774 0.4481 -0.1806 0.0564 180. (0.00011) RY*( 8) C 7 s( 29.96%)p 0.12( 3.62%)d 2.22( 66.42%) 0.0000 -0.0230 -0.2771 0.4697 0.0406 -0.0036 0.0564 0.0084 0.0712 0.0294 -0.0705 -0.1242 -0.0810 0.0000 0.0000 -0.0000 0.0000 0.2621 0.0390 0.0000 0.0000 0.0000 0.0000 0.5031 0.0370 -0.5613 0.1562 181. (0.00006) RY*( 9) C 7 s( 5.91%)p13.01( 76.92%)d 2.90( 17.17%) 182. (0.00005) RY*(10) C 7 s( 9.38%)p 7.48( 70.15%)d 2.18( 20.47%) 183. (0.00003) RY*(11) C 7 s( 0.14%)p42.85( 5.84%)d99.99( 94.02%) 184. (0.00004) RY*(12) C 7 s( 21.48%)p 1.94( 41.64%)d 1.72( 36.88%) 185. (0.00000) RY*(13) C 7 s( 88.46%)p 0.12( 10.68%)d 0.01( 0.86%) 186. (0.00001) RY*(14) C 7 s( 3.88%)p21.13( 81.93%)d 3.66( 14.19%) 187. (0.00001) RY*(15) C 7 s( 3.52%)p14.13( 49.70%)d13.30( 46.78%) 188. (0.00000) RY*(16) C 7 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 189. (0.00000) RY*(17) C 7 s( 0.00%)p 1.00( 16.38%)d 5.10( 83.62%) 190. (0.00000) RY*(18) C 7 s( 0.00%)p 1.00( 2.11%)d46.50( 97.89%) 191. (0.00001) RY*(19) C 7 s( 31.28%)p 0.32( 10.07%)d 1.87( 58.64%) 192. (0.00000) RY*(20) C 7 s( 0.00%)p 1.00( 97.64%)d 0.02( 2.36%) 193. (0.00000) RY*(21) C 7 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 194. (0.00000) RY*(22) C 7 s( 1.05%)p 2.32( 2.45%)d91.54( 96.50%) 195. (0.00641) RY*( 1) C 8 s( 0.28%)p99.99( 90.56%)d32.94( 9.17%) -0.0000 0.0192 0.0485 -0.0019 -0.0075 -0.0197 0.8206 -0.0142 -0.0092 -0.0255 0.4692 -0.0979 0.0349 -0.0000 -0.0000 -0.0000 -0.0000 -0.0933 0.2843 -0.0000 -0.0000 0.0000 0.0000 -0.0213 0.0378 -0.0151 0.0023 196. (0.00217) RY*( 2) C 8 s( 0.62%)p99.99( 97.04%)d 3.77( 2.34%) -0.0000 -0.0115 0.0763 -0.0100 0.0122 0.0235 0.4975 -0.1261 -0.0934 -0.0295 -0.8162 0.1524 0.0862 -0.0000 0.0000 0.0000 0.0000 0.0444 -0.0333 0.0000 0.0000 -0.0000 -0.0000 0.0220 -0.1221 0.0655 -0.0248 197. (0.00082) RY*( 3) C 8 s( 0.00%)p 1.00( 80.05%)d 0.25( 19.95%) -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 -0.0134 0.8689 0.1967 0.0813 0.0000 0.0000 0.3158 -0.1158 0.2818 -0.0832 -0.0000 -0.0000 0.0000 -0.0000 198. (0.00079) RY*( 4) C 8 s( 38.18%)p 0.16( 6.29%)d 1.45( 55.52%) 0.0000 0.0029 0.6170 0.0152 0.0303 -0.0085 -0.1693 0.0612 0.1315 -0.0005 -0.1035 0.0466 0.0158 -0.0000 -0.0000 -0.0000 -0.0000 -0.6442 0.3670 -0.0000 -0.0000 0.0000 0.0000 -0.0207 -0.0081 0.0511 -0.0490 199. (0.00058) RY*( 5) C 8 s( 24.72%)p 1.65( 40.70%)d 1.40( 34.58%) 0.0000 0.0098 0.4876 0.0964 -0.0015 -0.0290 0.0161 -0.4450 0.2844 0.0042 0.2226 0.2530 -0.1160 -0.0000 -0.0000 -0.0000 -0.0000 0.3452 -0.2386 -0.0000 -0.0000 0.0000 0.0000 0.0067 -0.3864 0.1165 -0.0830 200. (0.00050) RY*( 6) C 8 s( 0.00%)p 1.00( 2.19%)d44.76( 97.81%) 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 0.0154 -0.0875 -0.0527 -0.1057 -0.0000 -0.0000 -0.4199 -0.4382 0.7186 0.3056 -0.0000 -0.0000 0.0000 -0.0000 201. (0.00032) RY*( 7) C 8 s( 18.69%)p 1.40( 26.20%)d 2.95( 55.10%) 0.0000 0.0097 0.3102 -0.3009 0.0090 -0.0169 -0.0523 -0.0988 -0.1171 -0.0007 -0.0015 -0.1835 0.4493 -0.0000 -0.0000 -0.0000 -0.0000 0.2862 -0.0204 -0.0000 -0.0000 0.0000 0.0000 -0.5214 0.4078 0.1675 -0.0499 202. (0.00015) RY*( 8) C 8 s( 7.29%)p 3.44( 25.04%)d 9.29( 67.68%) 0.0000 -0.0242 -0.0961 0.2205 -0.1201 0.0033 0.0150 -0.2657 0.1131 0.0191 0.0205 0.3059 0.2690 0.0000 -0.0000 -0.0000 -0.0000 -0.2160 -0.1397 -0.0000 -0.0000 0.0000 0.0000 -0.3200 0.0877 -0.6552 0.2669 203. (0.00010) RY*( 9) C 8 s( 0.00%)p 1.00( 22.21%)d 3.50( 77.79%) 204. (0.00006) RY*(10) C 8 s( 48.44%)p 0.65( 31.39%)d 0.42( 20.17%) 205. (0.00006) RY*(11) C 8 s( 14.61%)p 3.45( 50.43%)d 2.39( 34.96%) 206. (0.00003) RY*(12) C 8 s( 0.00%)p 1.00( 18.31%)d 4.46( 81.69%) 207. (0.00003) RY*(13) C 8 s( 14.58%)p 4.52( 65.87%)d 1.34( 19.55%) 208. (0.00001) RY*(14) C 8 s( 2.01%)p25.18( 50.72%)d23.47( 47.27%) 209. (0.00001) RY*(15) C 8 s( 11.54%)p 0.73( 8.43%)d 6.94( 80.04%) 210. (0.00000) RY*(16) C 8 s( 93.01%)p 0.03( 2.65%)d 0.05( 4.34%) 211. (0.00001) RY*(17) C 8 s( 13.67%)p 3.15( 43.02%)d 3.17( 43.31%) 212. (0.00001) RY*(18) C 8 s( 9.67%)p 6.25( 60.45%)d 3.09( 29.87%) 213. (0.00000) RY*(19) C 8 s( 0.00%)p 1.00( 98.48%)d 0.02( 1.52%) 214. (0.00000) RY*(20) C 8 s( 0.00%)p 1.00( 10.25%)d 8.76( 89.75%) 215. (0.00000) RY*(21) C 8 s( 0.00%)p 1.00( 68.55%)d 0.46( 31.45%) 216. (0.00000) RY*(22) C 8 s( 2.83%)p 0.47( 1.33%)d33.91( 95.84%) 217. (0.00570) RY*( 1) C 9 s( 1.03%)p87.68( 90.58%)d 8.12( 8.39%) 0.0000 -0.0100 0.1009 -0.0067 -0.0016 0.0155 -0.8945 0.0196 -0.0032 -0.0037 0.3174 0.0615 -0.0237 -0.0000 -0.0000 -0.0000 -0.0000 -0.0564 0.1688 -0.0000 -0.0000 -0.0000 -0.0000 0.0463 -0.1732 0.1311 -0.0531 218. (0.00320) RY*( 2) C 9 s( 0.78%)p99.99( 91.69%)d 9.60( 7.52%) 0.0000 0.0125 0.0738 -0.0464 -0.0090 0.0046 0.2895 -0.0389 0.0259 0.0084 0.9025 -0.1229 -0.0345 0.0000 0.0000 0.0000 0.0000 0.0619 -0.2322 0.0000 0.0000 0.0000 0.0000 0.0058 -0.1236 -0.0409 0.0228 219. (0.00170) RY*( 3) C 9 s( 0.00%)p 1.00( 85.33%)d 0.17( 14.67%) 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 -0.0067 0.9079 0.1235 0.1171 0.0000 0.0000 0.1065 -0.3540 0.0846 0.0539 0.0000 0.0000 0.0000 0.0000 220. (0.00102) RY*( 4) C 9 s( 23.48%)p 0.51( 12.06%)d 2.74( 64.46%) -0.0000 -0.0027 0.4796 -0.0656 0.0219 -0.0024 -0.1426 -0.2681 0.1477 0.0036 -0.0779 -0.0217 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 0.4018 -0.3165 -0.0000 -0.0000 -0.0000 -0.0000 -0.5423 0.2929 0.0425 -0.0358 221. (0.00062) RY*( 5) C 9 s( 0.66%)p57.76( 38.19%)d92.48( 61.14%) -0.0000 0.0012 0.0569 -0.0459 0.0355 -0.0054 -0.0865 -0.1563 0.0908 -0.0120 -0.2127 -0.3593 0.4090 0.0000 0.0000 0.0000 0.0000 0.0811 -0.5150 0.0000 0.0000 0.0000 0.0000 0.3734 -0.4236 0.1401 -0.0344 222. (0.00046) RY*( 6) C 9 s( 0.00%)p 1.00( 3.31%)d29.23( 96.69%) 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 -0.0113 -0.0800 0.1392 -0.0847 0.0000 0.0000 0.1370 0.1281 0.7440 0.6150 0.0000 0.0000 0.0000 0.0000 223. (0.00037) RY*( 7) C 9 s( 57.55%)p 0.43( 25.02%)d 0.30( 17.43%) 0.0000 0.0121 0.7096 0.2650 -0.0397 0.0056 0.1944 0.3383 -0.2823 0.0059 -0.0394 0.1291 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0183 0.1223 0.0000 0.0000 0.0000 0.0000 0.1654 -0.1526 0.2687 -0.1900 224. (0.00017) RY*( 8) C 9 s( 26.37%)p 1.60( 42.29%)d 1.19( 31.33%) -0.0000 -0.0008 0.3940 -0.3282 -0.0285 -0.0080 0.1002 -0.4342 0.3680 -0.0042 -0.0690 0.1835 -0.2244 -0.0000 -0.0000 -0.0000 -0.0000 -0.4261 0.1355 -0.0000 -0.0000 -0.0000 -0.0000 0.1519 -0.2013 -0.1246 0.1852 225. (0.00015) RY*( 9) C 9 s( 0.00%)p 1.00( 4.36%)d21.94( 95.64%) 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 0.0087 0.0784 0.1932 -0.0042 0.0000 0.0000 0.7589 0.4289 -0.3999 0.1914 0.0000 0.0000 0.0000 0.0000 226. (0.00012) RY*(10) C 9 s( 8.71%)p 2.71( 23.62%)d 7.77( 67.67%) -0.0000 -0.0248 0.2188 0.0373 -0.1928 0.0044 -0.1421 0.4042 0.2187 0.0084 -0.0087 -0.0127 0.0674 -0.0000 -0.0000 -0.0000 -0.0000 0.1351 -0.1230 -0.0000 -0.0000 -0.0000 -0.0000 0.3046 0.2182 -0.6863 0.1787 227. (0.00010) RY*(11) C 9 s( 0.00%)p 1.00( 46.18%)d 1.17( 53.82%) 228. (0.00007) RY*(12) C 9 s( 19.11%)p 1.53( 29.21%)d 2.71( 51.69%) 229. (0.00007) RY*(13) C 9 s( 23.89%)p 0.14( 3.45%)d 3.04( 72.67%) 230. (0.00006) RY*(14) C 9 s( 2.26%)p34.86( 78.65%)d 8.46( 19.09%) 231. (0.00004) RY*(15) C 9 s( 26.50%)p 0.53( 14.06%)d 2.24( 59.44%) 232. (0.00002) RY*(16) C 9 s( 5.30%)p14.02( 74.33%)d 3.84( 20.37%) 233. (0.00002) RY*(17) C 9 s( 10.80%)p 6.11( 66.03%)d 2.15( 23.17%) 234. (0.00000) RY*(18) C 9 s( 0.00%)p 1.00( 41.16%)d 1.43( 58.84%) 235. (0.00000) RY*(19) C 9 s( 0.00%)p 1.00( 97.54%)d 0.03( 2.46%) 236. (0.00000) RY*(20) C 9 s( 0.00%)p 1.00( 22.15%)d 3.51( 77.85%) 237. (0.00000) RY*(21) C 9 s( 89.13%)p 0.11( 9.98%)d 0.01( 0.90%) 238. (0.00000) RY*(22) C 9 s( 4.57%)p 0.20( 0.91%)d20.66( 94.51%) 239. (0.00297) RY*( 1) C 10 s( 0.96%)p99.99( 96.39%)d 2.76( 2.65%) 0.0000 -0.0073 0.0973 -0.0061 -0.0052 0.0127 -0.2261 -0.0122 0.0184 0.0209 -0.9544 0.0083 0.0264 -0.0000 0.0000 -0.0000 -0.0000 -0.0619 -0.1239 -0.0000 -0.0000 0.0000 0.0000 -0.0667 -0.0293 -0.0134 0.0426 240. (0.00072) RY*( 2) C 10 s( 0.00%)p 1.00( 48.82%)d 1.05( 51.18%) 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 -0.0109 0.6619 0.0563 0.2163 -0.0000 0.0000 0.6663 0.0257 -0.1065 -0.2365 -0.0000 0.0000 0.0000 0.0000 241. (0.00070) RY*( 3) C 10 s( 38.72%)p 1.09( 42.20%)d 0.49( 19.08%) -0.0000 0.0124 0.6173 0.0768 -0.0098 0.0144 0.6117 -0.0655 -0.1615 -0.0096 -0.0732 -0.0683 0.0841 -0.0000 -0.0000 -0.0000 -0.0000 0.2861 -0.2686 -0.0000 -0.0000 0.0000 -0.0000 -0.0080 -0.0109 0.1532 -0.1148 242. (0.00042) RY*( 4) C 10 s( 11.08%)p 3.33( 36.93%)d 4.69( 51.99%) -0.0000 0.0061 -0.1625 0.2893 -0.0248 0.0275 0.5440 0.0757 0.1944 -0.0145 -0.1430 -0.0784 -0.0481 0.0000 0.0000 0.0000 0.0000 -0.2881 0.1607 0.0000 0.0000 -0.0000 0.0000 0.2922 -0.1615 -0.4319 0.3361 243. (0.00018) RY*( 5) C 10 s( 2.25%)p17.79( 40.11%)d25.56( 57.63%) 0.0000 0.0015 0.1156 0.0931 0.0226 -0.0062 0.1547 -0.1100 -0.4506 0.0047 -0.0232 0.3727 -0.1501 0.0000 0.0000 0.0000 0.0000 -0.3803 0.3715 0.0000 0.0000 -0.0000 0.0000 -0.5129 0.1606 -0.0158 0.0678 244. (0.00016) RY*( 6) C 10 s( 0.00%)p 1.00( 52.81%)d 0.89( 47.19%) -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 0.0205 0.3029 0.6363 -0.1763 -0.0000 0.0000 -0.2882 -0.0235 0.5764 -0.2368 0.0000 -0.0000 0.0000 -0.0000 245. (0.00007) RY*( 7) C 10 s( 46.88%)p 0.73( 34.15%)d 0.40( 18.96%) 246. (0.00005) RY*( 8) C 10 s( 0.00%)p 1.00( 28.20%)d 2.55( 71.80%) 247. (0.00005) RY*( 9) C 10 s( 4.34%)p11.15( 48.38%)d10.90( 47.28%) 248. (0.00003) RY*(10) C 10 s( 54.56%)p 0.25( 13.85%)d 0.58( 31.59%) 249. (0.00001) RY*(11) C 10 s( 6.33%)p 7.19( 45.49%)d 7.61( 48.18%) 250. (0.00002) RY*(12) C 10 s( 4.81%)p14.71( 70.77%)d 5.07( 24.42%) 251. (0.00000) RY*(13) C 10 s( 97.93%)p 0.02( 1.82%)d 0.00( 0.25%) 252. (0.00000) RY*(14) C 10 s( 1.89%)p 3.17( 5.99%)d48.81( 92.12%) 253. (0.00001) RY*(15) C 10 s( 4.76%)p13.82( 65.79%)d 6.18( 29.45%) 254. (0.00001) RY*(16) C 10 s( 0.00%)p 1.00( 26.36%)d 2.79( 73.64%) 255. (0.00001) RY*(17) C 10 s( 0.00%)p 1.00( 43.34%)d 1.31( 56.66%) 256. (0.00000) RY*(18) C 10 s( 0.00%)p 1.00( 6.13%)d15.31( 93.87%) 257. (0.00001) RY*(19) C 10 s( 2.79%)p30.97( 86.51%)d 3.83( 10.69%) 258. (0.00000) RY*(20) C 10 s( 14.07%)p 0.51( 7.20%)d 5.60( 78.73%) 259. (0.00000) RY*(21) C 10 s( 0.00%)p 1.00( 94.48%)d 0.06( 5.52%) 260. (0.00000) RY*(22) C 10 s( 8.65%)p 0.53( 4.61%)d10.03( 86.74%) 261. (0.00073) RY*( 1) H 11 s( 97.02%)p 0.03( 2.98%) -0.0026 0.9850 -0.0029 -0.1714 -0.0213 0.0000 262. (0.00011) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 263. (0.00009) RY*( 3) H 11 s( 4.61%)p20.70( 95.39%) 264. (0.00009) RY*( 4) H 11 s( 86.22%)p 0.16( 13.78%) 265. (0.00002) RY*( 5) H 11 s( 12.18%)p 7.21( 87.82%) 266. (0.00110) RY*( 1) H 12 s( 99.50%)p 0.01( 0.50%) -0.0029 0.9975 0.0021 -0.0587 0.0343 -0.0197 267. (0.00019) RY*( 2) H 12 s( 73.38%)p 0.36( 26.62%) -0.0003 -0.0190 0.8564 -0.1072 0.4488 0.2308 268. (0.00011) RY*( 3) H 12 s( 0.20%)p99.99( 99.80%) 0.0008 0.0444 -0.0074 0.9520 0.2893 -0.0893 269. (0.00005) RY*( 4) H 12 s( 22.53%)p 3.44( 77.47%) 270. (0.00005) RY*( 5) H 12 s( 4.41%)p21.66( 95.59%) 271. (0.00110) RY*( 1) H 13 s( 99.50%)p 0.01( 0.50%) -0.0029 0.9975 0.0021 -0.0587 0.0343 0.0197 272. (0.00019) RY*( 2) H 13 s( 73.38%)p 0.36( 26.62%) -0.0003 -0.0190 0.8564 -0.1072 0.4488 -0.2308 273. (0.00011) RY*( 3) H 13 s( 0.20%)p99.99( 99.80%) 0.0008 0.0444 -0.0074 0.9520 0.2893 0.0893 274. (0.00005) RY*( 4) H 13 s( 22.53%)p 3.44( 77.47%) 275. (0.00005) RY*( 5) H 13 s( 4.41%)p21.66( 95.59%) 276. (0.00065) RY*( 1) H 14 s( 99.84%)p 0.00( 0.16%) -0.0018 0.9992 0.0001 0.0039 -0.0397 0.0000 277. (0.00019) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 278. (0.00016) RY*( 3) H 14 s( 88.13%)p 0.13( 11.87%) 0.0062 0.0086 0.9387 0.2456 0.2415 0.0000 279. (0.00005) RY*( 4) H 14 s( 5.62%)p16.80( 94.38%) 280. (0.00004) RY*( 5) H 14 s( 6.45%)p14.51( 93.55%) 281. (0.00061) RY*( 1) H 15 s( 98.71%)p 0.01( 1.29%) 0.0028 0.9935 0.0061 -0.0530 0.1006 0.0000 282. (0.00021) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 283. (0.00016) RY*( 3) H 15 s( 94.05%)p 0.06( 5.95%) 0.0039 -0.0314 0.9693 -0.0136 0.2436 0.0000 284. (0.00004) RY*( 4) H 15 s( 6.99%)p13.32( 93.01%) 285. (0.00005) RY*( 5) H 15 s( 0.30%)p99.99( 99.70%) 286. (0.00050) RY*( 1) H 16 s( 98.19%)p 0.02( 1.81%) 0.0032 0.9909 0.0100 -0.1192 0.0623 0.0000 287. (0.00020) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 288. (0.00016) RY*( 3) H 16 s( 94.52%)p 0.06( 5.48%) 0.0038 -0.0410 0.9713 -0.2245 0.0665 0.0000 289. (0.00004) RY*( 4) H 16 s( 0.78%)p99.99( 99.22%) 290. (0.00004) RY*( 5) H 16 s( 6.55%)p14.26( 93.45%) 291. (0.00100) RY*( 1) H 17 s( 99.74%)p 0.00( 0.26%) -0.0031 0.9987 -0.0009 0.0040 0.0509 0.0000 292. (0.00017) RY*( 2) H 17 s( 82.79%)p 0.21( 17.21%) 0.0080 0.0159 0.9097 -0.3146 -0.2704 0.0000 293. (0.00018) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 294. (0.00005) RY*( 4) H 17 s( 12.71%)p 6.87( 87.29%) 295. (0.00004) RY*( 5) H 17 s( 4.80%)p19.83( 95.20%) 296. (0.00080) RY*( 1) H 18 s( 93.95%)p 0.06( 6.05%) -0.0030 0.9693 -0.0006 -0.0469 0.2146 -0.1107 297. (0.00013) RY*( 2) H 18 s( 43.05%)p 1.32( 56.95%) 0.0023 -0.0873 0.6502 -0.2560 0.5634 0.4319 298. (0.00011) RY*( 3) H 18 s( 0.54%)p99.99( 99.46%) -0.0002 0.0661 -0.0317 0.8904 0.1192 0.4332 299. (0.00010) RY*( 4) H 18 s( 54.98%)p 0.82( 45.02%) 300. (0.00003) RY*( 5) H 18 s( 7.51%)p12.32( 92.49%) 301. (0.00080) RY*( 1) H 19 s( 93.95%)p 0.06( 6.05%) -0.0030 0.9693 -0.0006 -0.0469 0.2146 0.1107 302. (0.00013) RY*( 2) H 19 s( 43.05%)p 1.32( 56.95%) 0.0023 -0.0873 0.6502 -0.2560 0.5634 -0.4319 303. (0.00011) RY*( 3) H 19 s( 0.54%)p99.99( 99.46%) -0.0002 0.0661 -0.0317 0.8904 0.1192 -0.4332 304. (0.00010) RY*( 4) H 19 s( 54.98%)p 0.82( 45.02%) 305. (0.00003) RY*( 5) H 19 s( 7.51%)p12.32( 92.49%) 306. (0.00083) RY*( 1) H 20 s( 97.46%)p 0.03( 2.54%) -0.0037 0.9872 0.0003 -0.1562 0.0321 0.0000 307. (0.00011) RY*( 2) H 20 s( 99.93%)p 0.00( 0.07%) -0.0002 -0.0007 0.9997 -0.0076 -0.0253 0.0000 308. (0.00011) RY*( 3) H 20 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 309. (0.00009) RY*( 4) H 20 s( 0.32%)p99.99( 99.68%) 310. (0.00004) RY*( 5) H 20 s( 2.31%)p42.22( 97.69%) 311. (0.00269) RY*( 1) O 21 s( 1.46%)p65.48( 95.87%)d 1.82( 2.66%) -0.0000 -0.0009 0.0888 0.0821 -0.0029 -0.0090 -0.0967 -0.0021 -0.0250 -0.0181 0.9713 -0.0702 -0.0077 0.0000 0.0000 0.0000 0.0000 0.0680 -0.1440 0.0000 0.0000 0.0000 0.0000 0.0334 -0.0121 -0.0045 0.0032 312. (0.00209) RY*( 2) O 21 s( 0.00%)p 1.00( 96.50%)d 0.04( 3.50%) 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 0.0054 0.9663 0.1763 0.0083 0.0000 0.0000 0.0541 -0.1338 -0.1143 0.0333 0.0000 0.0000 0.0000 0.0000 313. (0.00042) RY*( 3) O 21 s( 74.48%)p 0.22( 16.75%)d 0.12( 8.77%) 0.0000 -0.0022 0.8346 0.2190 0.0151 -0.0112 0.0460 0.3268 0.1277 -0.0177 -0.1240 -0.1593 0.0330 0.0000 0.0000 0.0000 0.0000 0.2723 -0.0521 0.0000 0.0000 0.0000 0.0000 -0.0031 0.0752 -0.0711 0.0101 314. (0.00028) RY*( 4) O 21 s( 1.30%)p58.46( 76.08%)d17.38( 22.62%) -0.0000 0.0084 0.0236 0.1112 -0.0048 0.0177 0.8307 0.2142 -0.0011 0.0237 0.1319 0.0789 0.0175 0.0000 0.0000 0.0000 0.0000 -0.4438 0.1318 0.0000 0.0000 0.0000 0.0000 -0.0977 0.0127 -0.0455 0.0113 315. (0.00012) RY*( 5) O 21 s( 22.06%)p 1.96( 43.29%)d 1.57( 34.65%) -0.0000 0.0080 -0.0608 0.4651 -0.0230 0.0190 0.3180 -0.4017 -0.0992 -0.0223 -0.0452 0.3757 -0.1286 -0.0000 -0.0000 -0.0000 -0.0000 0.5018 -0.2363 -0.0000 -0.0000 -0.0000 -0.0000 -0.1175 -0.0175 0.1492 -0.0492 316. (0.00011) RY*( 6) O 21 s( 0.00%)p 1.00( 6.31%)d14.84( 93.69%) 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 0.0121 0.1648 -0.1855 0.0381 0.0000 0.0000 -0.1552 0.0382 0.9305 -0.2133 0.0000 0.0000 0.0000 0.0000 317. (0.00008) RY*( 7) O 21 s( 21.55%)p 1.91( 41.17%)d 1.73( 37.28%) 318. (0.00007) RY*( 8) O 21 s( 10.77%)p 1.72( 18.48%)d 6.57( 70.75%) 319. (0.00004) RY*( 9) O 21 s( 12.78%)p 5.99( 76.49%)d 0.84( 10.73%) 320. (0.00002) RY*(10) O 21 s( 0.00%)p 1.00( 90.41%)d 0.11( 9.59%) 321. (0.00002) RY*(11) O 21 s( 50.95%)p 0.79( 40.00%)d 0.18( 9.05%) 322. (0.00001) RY*(12) O 21 s( 1.48%)p22.12( 32.66%)d44.61( 65.86%) 323. (0.00000) RY*(13) O 21 s( 1.61%)p59.73( 96.09%)d 1.43( 2.30%) 324. (0.00000) RY*(14) O 21 s( 0.16%)p26.24( 4.29%)d99.99( 95.55%) 325. (0.00000) RY*(15) O 21 s( 0.00%)p 1.00( 2.93%)d33.11( 97.07%) 326. (0.00000) RY*(16) O 21 s( 0.00%)p 1.00( 4.21%)d22.77( 95.79%) 327. (0.00000) RY*(17) O 21 s( 99.82%)p 0.00( 0.13%)d 0.00( 0.05%) 328. (0.00000) RY*(18) O 21 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 329. (0.00000) RY*(19) O 21 s( 0.31%)p99.99( 56.45%)d99.99( 43.24%) 330. (0.00000) RY*(20) O 21 s( 0.96%)p 1.15( 1.11%)d99.99( 97.94%) 331. (0.00000) RY*(21) O 21 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 332. (0.00000) RY*(22) O 21 s( 0.36%)p 5.58( 1.99%)d99.99( 97.65%) 333. (0.00070) RY*( 1) H 22 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 334. (0.00060) RY*( 2) H 22 s( 99.81%)p 0.00( 0.19%) -0.0039 0.9991 -0.0033 -0.0201 -0.0381 0.0000 335. (0.00018) RY*( 3) H 22 s( 5.40%)p17.52( 94.60%) 0.0047 0.0426 0.2284 0.3827 0.8942 0.0000 336. (0.00006) RY*( 4) H 22 s( 45.62%)p 1.19( 54.38%) 337. (0.00003) RY*( 5) H 22 s( 49.22%)p 1.03( 50.78%) 338. (0.05488) BD*( 1) C 1 - C 2 ( 49.26%) 0.7018* C 1 s( 27.60%)p 2.62( 72.25%)d 0.01( 0.15%) -0.0003 -0.5253 -0.0093 0.0046 -0.0007 0.3929 -0.0101 -0.0050 -0.0003 -0.7535 0.0051 0.0087 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0279 -0.0018 0.0000 -0.0000 0.0000 0.0000 0.0203 -0.0026 0.0180 -0.0006 ( 50.74%) -0.7123* C 2 s( 35.65%)p 1.80( 64.31%)d 0.00( 0.04%) 0.0001 -0.5965 -0.0256 -0.0002 -0.0015 -0.3911 -0.0208 0.0076 -0.0006 0.6997 0.0100 -0.0074 0.0021 -0.0000 -0.0000 -0.0000 -0.0000 0.0175 -0.0024 -0.0000 -0.0000 -0.0000 -0.0000 0.0054 -0.0023 0.0034 -0.0026 339. (0.00591) BD*( 1) C 1 - H 18 ( 38.71%) 0.6222* C 1 s( 23.85%)p 3.19( 76.06%)d 0.00( 0.09%) -0.0001 0.4883 -0.0031 0.0035 -0.0000 -0.2266 -0.0074 0.0022 -0.0003 -0.4580 0.0074 -0.0035 0.0009 0.7066 0.0067 0.0043 0.0007 0.0039 0.0038 -0.0154 0.0002 -0.0185 -0.0044 -0.0030 -0.0007 0.0161 0.0019 ( 61.29%) -0.7829* H 18 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0003 0.0051 0.0072 -0.0121 340. (0.00591) BD*( 1) C 1 - H 19 ( 38.71%) 0.6222* C 1 s( 23.85%)p 3.19( 76.06%)d 0.00( 0.09%) -0.0001 0.4883 -0.0031 0.0035 -0.0000 -0.2266 -0.0074 0.0022 -0.0003 -0.4580 0.0074 -0.0035 0.0009 -0.7066 -0.0067 -0.0043 -0.0007 0.0039 0.0038 0.0154 -0.0002 0.0185 0.0044 -0.0030 -0.0007 0.0161 0.0019 ( 61.29%) -0.7829* H 19 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0003 0.0051 0.0072 0.0121 341. (0.00618) BD*( 1) C 1 - H 20 ( 40.39%) 0.6355* C 1 s( 24.68%)p 3.05( 75.23%)d 0.00( 0.09%) 0.0001 -0.4968 0.0008 0.0014 0.0005 -0.8610 0.0036 0.0006 0.0001 -0.1034 -0.0143 0.0071 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0132 0.0018 0.0000 -0.0000 0.0000 0.0000 -0.0212 -0.0057 0.0171 0.0010 ( 59.61%) -0.7721* H 20 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0012 -0.0001 0.0160 -0.0013 -0.0000 342. (0.07926) BD*( 1) C 2 - N 3 ( 63.39%) 0.7962* C 2 s( 31.22%)p 2.20( 68.68%)d 0.00( 0.10%) 0.0001 0.5587 -0.0053 0.0033 -0.0009 0.4235 -0.0201 0.0007 0.0011 0.7119 -0.0150 -0.0026 0.0050 0.0000 0.0000 0.0000 0.0000 0.0262 -0.0055 0.0000 0.0000 0.0000 0.0000 -0.0117 0.0011 -0.0109 0.0070 ( 36.61%) -0.6050* N 3 s( 36.64%)p 1.73( 63.23%)d 0.00( 0.13%) -0.0000 0.6053 0.0033 -0.0001 0.0001 -0.4804 -0.0043 0.0016 -0.0009 -0.6336 0.0081 0.0022 0.0013 0.0000 0.0000 0.0000 0.0000 0.0278 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0053 -0.0017 -0.0215 0.0008 343. (0.01408) BD*( 1) C 2 - O 21 ( 64.71%) 0.8044* C 2 s( 33.14%)p 2.01( 66.77%)d 0.00( 0.10%) 0.0000 0.5747 -0.0322 -0.0035 -0.0020 -0.8143 0.0566 0.0069 0.0015 0.0351 0.0026 0.0010 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0011 0.0000 0.0000 0.0000 0.0000 0.0267 -0.0059 -0.0143 0.0032 ( 35.29%) -0.5941* O 21 s( 41.19%)p 1.42( 58.31%)d 0.01( 0.51%) 0.0000 0.6417 0.0110 -0.0037 -0.0002 0.7634 -0.0174 0.0009 -0.0017 -0.0035 0.0029 0.0012 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0616 0.0040 -0.0353 -0.0019 344. (0.27934) BD*( 2) C 2 - O 21 ( 70.41%) 0.8391* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 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 0.9981 0.0383 0.0220 -0.0172 0.0000 0.0000 -0.0389 -0.0019 0.0033 0.0022 0.0000 0.0000 0.0000 0.0000 ( 29.59%) -0.5440* O 21 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 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 0.9981 -0.0102 0.0077 -0.0017 0.0000 0.0000 0.0600 0.0007 0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 345. (0.03166) BD*( 1) N 3 - C 4 ( 37.89%) 0.6155* N 3 s( 37.00%)p 1.70( 62.91%)d 0.00( 0.09%) 0.0001 -0.6083 -0.0041 0.0000 -0.0004 0.2330 0.0019 -0.0017 0.0006 -0.7581 0.0057 0.0095 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0118 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 0.0168 0.0034 0.0207 -0.0007 ( 62.11%) -0.7881* C 4 s( 26.29%)p 2.80( 73.63%)d 0.00( 0.08%) 0.0001 -0.5124 -0.0178 -0.0014 0.0001 -0.1945 0.0075 -0.0012 0.0016 0.8353 -0.0254 -0.0024 -0.0025 -0.0000 -0.0000 -0.0000 -0.0000 0.0100 -0.0056 -0.0000 -0.0000 -0.0000 -0.0000 0.0195 -0.0080 0.0162 0.0014 346. (0.01537) BD*( 1) N 3 - H 22 ( 29.84%) 0.5463* N 3 s( 26.20%)p 2.81( 73.70%)d 0.00( 0.10%) 0.0004 -0.5119 0.0037 -0.0003 0.0006 -0.8449 0.0127 -0.0017 0.0001 0.1514 -0.0039 0.0030 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 0.0078 0.0023 -0.0000 -0.0000 -0.0000 -0.0000 -0.0207 -0.0063 0.0222 -0.0020 ( 70.16%) -0.8376* H 22 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0036 0.0002 0.0225 -0.0042 -0.0000 347. (0.02215) BD*( 1) C 4 - C 5 ( 48.23%) 0.6945* C 4 s( 37.35%)p 1.68( 62.59%)d 0.00( 0.05%) -0.0001 0.6111 -0.0059 -0.0028 -0.0001 -0.7660 0.0032 0.0057 -0.0021 0.1969 0.0193 -0.0033 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0060 0.0035 -0.0000 -0.0000 -0.0000 -0.0000 0.0134 -0.0052 -0.0129 -0.0094 ( 51.77%) -0.7195* C 5 s( 33.92%)p 1.94( 65.94%)d 0.00( 0.13%) 0.0001 0.5824 -0.0065 -0.0007 0.0017 0.7663 -0.0018 -0.0131 0.0037 -0.2668 0.0288 0.0010 0.0016 -0.0000 -0.0000 -0.0000 -0.0000 -0.0088 -0.0066 -0.0000 -0.0000 -0.0000 -0.0000 0.0204 0.0067 -0.0272 0.0043 348. (0.37746) BD*( 2) C 4 - C 5 ( 49.52%) 0.7037* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -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 -0.9997 -0.0138 -0.0167 -0.0008 -0.0000 -0.0000 0.0090 -0.0042 -0.0095 -0.0016 -0.0000 -0.0000 -0.0000 -0.0000 ( 50.48%) -0.7105* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -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 -0.9995 -0.0152 -0.0178 -0.0028 -0.0000 -0.0000 -0.0214 -0.0019 -0.0063 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 349. (0.02919) BD*( 1) C 4 - C 9 ( 49.41%) 0.7029* C 4 s( 36.19%)p 1.76( 63.76%)d 0.00( 0.05%) 0.0000 -0.6016 0.0032 -0.0013 0.0000 -0.6123 -0.0016 0.0059 -0.0007 -0.5120 -0.0192 0.0082 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0159 0.0052 -0.0000 -0.0000 -0.0000 -0.0000 -0.0068 -0.0018 0.0128 0.0067 ( 50.59%) -0.7113* C 9 s( 33.45%)p 1.99( 66.46%)d 0.00( 0.09%) -0.0001 -0.5784 -0.0036 -0.0015 -0.0015 0.5786 0.0127 -0.0083 -0.0004 0.5740 -0.0063 -0.0064 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0186 -0.0123 -0.0000 -0.0000 -0.0000 -0.0000 -0.0023 -0.0004 0.0208 -0.0001 350. (0.01529) BD*( 1) C 5 - C 6 ( 49.60%) 0.7043* C 5 s( 36.16%)p 1.76( 63.74%)d 0.00( 0.10%) 0.0001 -0.6010 0.0210 -0.0006 0.0007 0.1871 -0.0421 0.0036 -0.0015 -0.7748 0.0098 0.0115 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0011 0.0053 -0.0000 -0.0000 -0.0000 -0.0000 0.0180 0.0085 0.0238 -0.0033 ( 50.40%) -0.7099* C 6 s( 35.59%)p 1.81( 64.29%)d 0.00( 0.11%) -0.0001 -0.5965 0.0085 0.0004 -0.0009 -0.1554 -0.0358 -0.0074 -0.0017 0.7852 -0.0268 0.0111 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0128 0.0027 -0.0000 -0.0000 -0.0000 -0.0000 0.0125 0.0106 0.0262 -0.0049 351. (0.01519) BD*( 1) C 5 - H 17 ( 37.45%) 0.6120* C 5 s( 29.79%)p 2.35( 70.16%)d 0.00( 0.05%) -0.0003 0.5454 0.0215 -0.0001 -0.0008 -0.6130 -0.0038 -0.0019 0.0012 -0.5707 -0.0075 0.0047 0.0038 -0.0000 -0.0000 -0.0000 -0.0000 0.0151 0.0092 -0.0000 -0.0000 -0.0000 -0.0000 -0.0003 -0.0001 -0.0131 -0.0004 ( 62.55%) -0.7909* H 17 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0022 0.0005 0.0129 0.0162 -0.0000 352. (0.01638) BD*( 1) C 6 - C 7 ( 50.07%) 0.7076* C 6 s( 35.94%)p 1.78( 63.95%)d 0.00( 0.11%) 0.0001 0.5993 -0.0140 -0.0006 -0.0007 0.5625 0.0131 0.0117 0.0013 0.5665 -0.0427 0.0047 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0171 0.0100 0.0000 0.0000 0.0000 0.0000 0.0065 -0.0013 -0.0255 0.0046 ( 49.93%) -0.7066* C 7 s( 35.75%)p 1.79( 64.13%)d 0.00( 0.11%) 0.0001 0.5978 -0.0128 -0.0001 0.0001 -0.6061 0.0432 -0.0054 0.0004 -0.5213 -0.0163 -0.0119 -0.0020 0.0000 0.0000 -0.0000 0.0000 0.0176 0.0102 0.0000 0.0000 -0.0000 -0.0000 -0.0047 0.0027 -0.0260 0.0049 353. (0.34180) BD*( 2) C 6 - C 7 ( 50.82%) 0.7129* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -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 0.9996 0.0158 -0.0159 0.0020 0.0000 -0.0000 0.0155 0.0055 0.0014 0.0041 0.0000 -0.0000 0.0000 0.0000 ( 49.18%) -0.7013* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -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 0.9995 0.0196 -0.0160 0.0017 0.0000 0.0000 -0.0019 -0.0042 -0.0151 -0.0051 -0.0000 0.0000 0.0000 0.0000 354. (0.01392) BD*( 1) C 6 - H 16 ( 39.66%) 0.6297* C 6 s( 28.33%)p 2.53( 71.62%)d 0.00( 0.04%) -0.0004 0.5320 0.0190 0.0009 -0.0001 -0.8105 -0.0154 0.0017 0.0017 0.2430 0.0042 -0.0015 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0095 -0.0053 -0.0000 -0.0000 -0.0000 -0.0000 0.0135 0.0086 -0.0072 -0.0040 ( 60.34%) -0.7768* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0010 0.0196 -0.0054 -0.0000 355. (0.01578) BD*( 1) C 7 - C 8 ( 50.41%) 0.7100* C 7 s( 35.51%)p 1.81( 64.37%)d 0.00( 0.12%) 0.0001 0.5958 -0.0128 -0.0007 0.0001 0.7716 -0.0323 0.0107 0.0009 -0.2143 -0.0343 -0.0084 -0.0020 0.0000 0.0000 -0.0000 0.0000 -0.0142 -0.0047 0.0000 0.0000 -0.0000 -0.0000 0.0106 0.0099 -0.0268 0.0053 ( 49.59%) -0.7042* C 8 s( 36.08%)p 1.77( 63.81%)d 0.00( 0.11%) -0.0000 0.6004 -0.0170 -0.0018 -0.0005 -0.7520 0.0040 0.0124 -0.0009 0.2657 -0.0432 0.0012 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0041 -0.0076 -0.0000 -0.0000 -0.0000 0.0000 0.0173 0.0070 -0.0254 0.0041 356. (0.01400) BD*( 1) C 7 - H 15 ( 39.68%) 0.6299* C 7 s( 28.61%)p 2.49( 71.35%)d 0.00( 0.04%) 0.0004 -0.5345 -0.0213 -0.0007 0.0002 0.1828 0.0016 -0.0007 -0.0005 -0.8245 -0.0158 0.0016 0.0020 -0.0000 -0.0000 0.0000 -0.0000 0.0069 0.0042 -0.0000 -0.0000 0.0000 0.0000 0.0140 0.0096 0.0068 0.0044 ( 60.32%) -0.7767* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0011 -0.0045 0.0201 -0.0000 357. (0.02046) BD*( 1) C 8 - C 9 ( 51.18%) 0.7154* C 8 s( 35.84%)p 1.79( 64.05%)d 0.00( 0.11%) 0.0001 0.5986 -0.0053 0.0026 0.0013 0.2050 -0.0329 -0.0010 -0.0029 -0.7727 0.0068 0.0154 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.0078 -0.0000 -0.0000 -0.0000 0.0000 -0.0184 -0.0080 -0.0253 0.0025 ( 48.82%) -0.6987* C 9 s( 35.49%)p 1.82( 64.44%)d 0.00( 0.07%) -0.0001 0.5958 -0.0043 0.0008 -0.0002 -0.1798 -0.0189 0.0022 0.0007 0.7820 -0.0120 -0.0066 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0106 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.0130 -0.0178 -0.0004 358. (0.35437) BD*( 2) C 8 - C 9 ( 50.84%) 0.7130* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 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 0.9995 0.0166 0.0212 0.0030 0.0000 0.0000 -0.0028 -0.0011 -0.0177 -0.0045 0.0000 0.0000 0.0000 0.0000 ( 49.16%) -0.7011* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 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 0.9996 0.0036 0.0206 0.0040 0.0000 0.0000 -0.0137 -0.0021 0.0082 0.0083 0.0000 0.0000 0.0000 0.0000 359. (0.01435) BD*( 1) C 8 - H 14 ( 39.89%) 0.6316* C 8 s( 27.95%)p 2.58( 72.01%)d 0.00( 0.04%) 0.0004 -0.5283 -0.0186 0.0007 0.0007 -0.6245 -0.0159 0.0017 0.0020 -0.5743 -0.0012 -0.0016 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0129 -0.0124 0.0000 0.0000 0.0000 -0.0000 -0.0019 -0.0008 0.0103 0.0025 ( 60.11%) -0.7753* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0009 0.0155 0.0136 -0.0000 360. (0.01650) BD*( 1) C 9 - C 10 ( 49.36%) 0.7026* C 9 s( 30.91%)p 2.23( 69.04%)d 0.00( 0.05%) 0.0001 -0.5559 0.0005 0.0027 0.0012 -0.7950 0.0009 0.0088 0.0027 0.2411 0.0103 -0.0026 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0035 0.0077 -0.0000 -0.0000 -0.0000 -0.0000 -0.0034 -0.0109 0.0175 -0.0018 ( 50.64%) -0.7116* C 10 s( 30.48%)p 2.28( 69.42%)d 0.00( 0.10%) -0.0003 -0.5519 -0.0144 0.0015 -0.0005 0.8046 -0.0069 -0.0143 0.0004 -0.2155 0.0110 0.0028 -0.0005 -0.0000 0.0000 -0.0000 -0.0000 0.0126 0.0009 -0.0000 0.0000 0.0000 0.0000 -0.0233 0.0007 0.0172 -0.0010 361. (0.00543) BD*( 1) C 10 - H 11 ( 39.08%) 0.6252* C 10 s( 23.64%)p 3.23( 76.29%)d 0.00( 0.07%) 0.0001 -0.4862 0.0018 -0.0032 -0.0004 -0.5206 0.0092 -0.0069 0.0012 -0.7010 -0.0194 -0.0024 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0187 -0.0059 -0.0000 -0.0000 0.0000 0.0000 0.0101 0.0013 0.0152 0.0003 ( 60.92%) -0.7805* H 11 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0007 -0.0004 0.0095 0.0128 -0.0000 362. (0.01166) BD*( 1) C 10 - H 12 ( 39.72%) 0.6302* C 10 s( 22.93%)p 3.36( 76.97%)d 0.00( 0.10%) 0.0001 -0.4788 0.0057 0.0009 0.0004 -0.1993 0.0185 -0.0027 0.0011 0.4799 0.0069 -0.0013 -0.0009 -0.7066 -0.0005 -0.0036 -0.0019 0.0038 0.0005 -0.0061 -0.0027 0.0255 -0.0003 0.0086 -0.0004 -0.0140 -0.0024 ( 60.28%) -0.7764* H 12 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0021 0.0000 0.0041 -0.0066 0.0129 363. (0.01166) BD*( 1) C 10 - H 13 ( 39.72%) 0.6302* C 10 s( 22.93%)p 3.36( 76.97%)d 0.00( 0.10%) 0.0001 -0.4788 0.0057 0.0009 0.0004 -0.1993 0.0185 -0.0027 0.0011 0.4799 0.0069 -0.0013 -0.0009 0.7066 0.0005 0.0036 0.0019 0.0038 0.0005 0.0061 0.0027 -0.0255 0.0003 0.0086 -0.0004 -0.0140 -0.0024 ( 60.28%) -0.7764* H 13 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0021 0.0000 0.0041 -0.0066 -0.0129 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 90.0 120.1 90.0 117.0 3.1 -- -- -- 4. BD ( 1) C 1 - H 20 90.0 5.9 90.0 7.4 1.5 -- -- -- 5. BD ( 1) C 2 - N 3 90.0 54.7 90.0 59.9 5.3 90.0 232.1 2.5 6. BD ( 1) C 2 - O 21 90.0 179.0 90.0 176.8 2.2 90.0 0.0 1.0 7. BD ( 2) C 2 - O 21 90.0 179.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) N 3 - C 4 90.0 105.0 90.0 107.4 2.5 90.0 283.0 1.9 10. BD ( 1) C 4 - C 5 90.0 162.6 90.0 164.4 1.8 -- -- -- 11. BD ( 2) C 4 - C 5 90.0 162.6 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) C 4 - C 9 90.0 42.4 90.0 40.8 1.6 90.0 223.9 1.5 13. BD ( 1) C 5 - C 6 90.0 102.5 90.0 101.0 1.4 90.0 284.6 2.1 15. BD ( 1) C 6 - C 7 90.0 43.1 90.0 41.9 1.3 90.0 224.2 1.0 16. BD ( 2) C 6 - C 7 90.0 43.1 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 7 - C 8 90.0 342.3 90.0 341.0 1.3 -- -- -- 20. BD ( 1) C 8 - C 9 90.0 284.0 90.0 282.6 1.4 -- -- -- 21. BD ( 2) C 8 - C 9 90.0 284.0 0.0 0.0 90.0 0.0 0.0 90.0 23. BD ( 1) C 9 - C 10 90.0 343.9 90.0 342.4 1.5 90.0 165.5 1.6 25. BD ( 1) C 10 - H 12 36.2 293.6 36.0 290.6 1.8 -- -- -- 26. BD ( 1) C 10 - H 13 143.8 293.6 144.0 290.6 1.8 -- -- -- 38. LP ( 1) N 3 -- -- 0.0 0.0 -- -- -- -- 39. LP ( 1) O 21 -- -- 90.0 181.3 -- -- -- -- 40. LP ( 2) O 21 -- -- 90.0 90.1 -- -- -- -- 344. BD*( 2) C 2 - O 21 90.0 179.0 0.0 0.0 90.0 0.0 0.0 90.0 348. BD*( 2) C 4 - C 5 90.0 162.6 0.0 0.0 90.0 0.0 0.0 90.0 353. BD*( 2) C 6 - C 7 90.0 43.1 0.0 0.0 90.0 0.0 0.0 90.0 358. BD*( 2) C 8 - C 9 90.0 284.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 85. RY*( 1) N 3 1.12 1.64 0.038 1. BD ( 1) C 1 - C 2 /311. RY*( 1) O 21 1.04 1.72 0.038 1. BD ( 1) C 1 - C 2 /343. BD*( 1) C 2 - O 21 0.99 1.26 0.032 1. BD ( 1) C 1 - C 2 /345. BD*( 1) N 3 - C 4 4.50 1.05 0.062 2. BD ( 1) C 1 - H 18 /342. BD*( 1) C 2 - N 3 1.67 0.96 0.036 2. BD ( 1) C 1 - H 18 /344. BD*( 2) C 2 - O 21 4.35 0.53 0.046 3. BD ( 1) C 1 - H 19 /342. BD*( 1) C 2 - N 3 1.67 0.96 0.036 3. BD ( 1) C 1 - H 19 /344. BD*( 2) C 2 - O 21 4.35 0.53 0.046 4. BD ( 1) C 1 - H 20 / 64. RY*( 2) C 2 0.60 2.12 0.032 4. BD ( 1) C 1 - H 20 /342. BD*( 1) C 2 - N 3 0.53 0.97 0.021 4. BD ( 1) C 1 - H 20 /343. BD*( 1) C 2 - O 21 4.34 1.14 0.063 5. BD ( 1) C 2 - N 3 / 41. RY*( 1) C 1 0.56 1.59 0.027 5. BD ( 1) C 2 - N 3 /107. RY*( 1) C 4 1.98 2.26 0.060 5. BD ( 1) C 2 - N 3 /311. RY*( 1) O 21 0.56 1.91 0.029 5. BD ( 1) C 2 - N 3 /343. BD*( 1) C 2 - O 21 0.90 1.44 0.032 5. BD ( 1) C 2 - N 3 /345. BD*( 1) N 3 - C 4 1.71 1.24 0.041 5. BD ( 1) C 2 - N 3 /349. BD*( 1) C 4 - C 9 1.38 1.39 0.039 6. BD ( 1) C 2 - O 21 / 63. RY*( 1) C 2 1.50 2.16 0.051 6. BD ( 1) C 2 - O 21 /338. BD*( 1) C 1 - C 2 1.21 1.43 0.038 6. BD ( 1) C 2 - O 21 /342. BD*( 1) C 2 - N 3 0.92 1.51 0.034 6. BD ( 1) C 2 - O 21 /346. BD*( 1) N 3 - H 22 1.29 1.46 0.039 7. BD ( 2) C 2 - O 21 / 86. RY*( 2) N 3 0.83 1.08 0.027 7. BD ( 2) C 2 - O 21 /339. BD*( 1) C 1 - H 18 0.80 0.76 0.022 7. BD ( 2) C 2 - O 21 /340. BD*( 1) C 1 - H 19 0.80 0.76 0.022 7. BD ( 2) C 2 - O 21 /344. BD*( 2) C 2 - O 21 0.87 0.38 0.017 8. BD ( 1) N 3 - C 4 / 63. RY*( 1) C 2 1.52 1.89 0.048 8. BD ( 1) N 3 - C 4 /217. RY*( 1) C 9 1.06 2.17 0.043 8. BD ( 1) N 3 - C 4 /338. BD*( 1) C 1 - C 2 1.39 1.17 0.036 8. BD ( 1) N 3 - C 4 /342. BD*( 1) C 2 - N 3 1.45 1.24 0.038 8. BD ( 1) N 3 - C 4 /347. BD*( 1) C 4 - C 5 1.42 1.37 0.039 8. BD ( 1) N 3 - C 4 /349. BD*( 1) C 4 - C 9 1.27 1.36 0.037 8. BD ( 1) N 3 - C 4 /350. BD*( 1) C 5 - C 6 1.27 1.39 0.038 8. BD ( 1) N 3 - C 4 /357. BD*( 1) C 8 - C 9 1.79 1.38 0.045 9. BD ( 1) N 3 - H 22 / 64. RY*( 2) C 2 1.15 2.26 0.046 9. BD ( 1) N 3 - H 22 / 66. RY*( 4) C 2 0.67 3.03 0.041 9. BD ( 1) N 3 - H 22 /107. RY*( 1) C 4 1.99 2.10 0.058 9. BD ( 1) N 3 - H 22 /343. BD*( 1) C 2 - O 21 4.46 1.28 0.068 9. BD ( 1) N 3 - H 22 /347. BD*( 1) C 4 - C 5 3.55 1.23 0.059 10. BD ( 1) C 4 - C 5 / 85. RY*( 1) N 3 0.69 1.69 0.031 10. BD ( 1) C 4 - C 5 / 89. RY*( 5) N 3 0.58 2.41 0.034 10. BD ( 1) C 4 - C 5 /151. RY*( 1) C 6 1.45 1.97 0.048 10. BD ( 1) C 4 - C 5 /152. RY*( 2) C 6 1.35 2.04 0.047 10. BD ( 1) C 4 - C 5 /217. RY*( 1) C 9 0.82 2.06 0.037 10. BD ( 1) C 4 - C 5 /218. RY*( 2) C 9 0.84 1.95 0.036 10. BD ( 1) C 4 - C 5 /345. BD*( 1) N 3 - C 4 1.30 1.10 0.034 10. BD ( 1) C 4 - C 5 /346. BD*( 1) N 3 - H 22 2.11 1.09 0.043 10. BD ( 1) C 4 - C 5 /349. BD*( 1) C 4 - C 9 4.84 1.25 0.070 10. BD ( 1) C 4 - C 5 /350. BD*( 1) C 5 - C 6 2.70 1.28 0.053 10. BD ( 1) C 4 - C 5 /351. BD*( 1) C 5 - H 17 1.16 1.16 0.033 10. BD ( 1) C 4 - C 5 /354. BD*( 1) C 6 - H 16 2.11 1.14 0.044 10. BD ( 1) C 4 - C 5 /360. BD*( 1) C 9 - C 10 3.38 1.10 0.055 11. BD ( 2) C 4 - C 5 / 86. RY*( 2) N 3 1.56 0.96 0.038 11. BD ( 2) C 4 - C 5 /353. BD*( 2) C 6 - C 7 20.75 0.29 0.069 11. BD ( 2) C 4 - C 5 /358. BD*( 2) C 8 - C 9 19.80 0.29 0.067 12. BD ( 1) C 4 - C 9 / 85. RY*( 1) N 3 0.67 1.69 0.030 12. BD ( 1) C 4 - C 9 / 88. RY*( 4) N 3 0.55 1.97 0.030 12. BD ( 1) C 4 - C 9 /129. RY*( 1) C 5 1.21 2.02 0.044 12. BD ( 1) C 4 - C 9 /130. RY*( 2) C 5 0.85 2.00 0.037 12. BD ( 1) C 4 - C 9 /195. RY*( 1) C 8 1.49 2.00 0.049 12. BD ( 1) C 4 - C 9 /196. RY*( 2) C 8 0.62 1.79 0.030 12. BD ( 1) C 4 - C 9 /239. RY*( 1) C 10 1.00 1.48 0.035 12. BD ( 1) C 4 - C 9 /342. BD*( 1) C 2 - N 3 3.00 1.14 0.053 12. BD ( 1) C 4 - C 9 /345. BD*( 1) N 3 - C 4 1.25 1.10 0.033 12. BD ( 1) C 4 - C 9 /347. BD*( 1) C 4 - C 5 4.40 1.26 0.067 12. BD ( 1) C 4 - C 9 /351. BD*( 1) C 5 - H 17 1.92 1.16 0.042 12. BD ( 1) C 4 - C 9 /357. BD*( 1) C 8 - C 9 3.28 1.27 0.058 12. BD ( 1) C 4 - C 9 /359. BD*( 1) C 8 - H 14 2.28 1.13 0.045 12. BD ( 1) C 4 - C 9 /360. BD*( 1) C 9 - C 10 1.69 1.10 0.039 12. BD ( 1) C 4 - C 9 /361. BD*( 1) C 10 - H 11 0.66 1.09 0.024 13. BD ( 1) C 5 - C 6 /107. RY*( 1) C 4 2.09 2.12 0.060 13. BD ( 1) C 5 - C 6 /173. RY*( 1) C 7 1.10 1.96 0.042 13. BD ( 1) C 5 - C 6 /174. RY*( 2) C 7 1.41 2.00 0.048 13. BD ( 1) C 5 - C 6 /345. BD*( 1) N 3 - C 4 4.62 1.10 0.064 13. BD ( 1) C 5 - C 6 /347. BD*( 1) C 4 - C 5 3.13 1.25 0.056 13. BD ( 1) C 5 - C 6 /351. BD*( 1) C 5 - H 17 1.32 1.16 0.035 13. BD ( 1) C 5 - C 6 /352. BD*( 1) C 6 - C 7 2.87 1.27 0.054 13. BD ( 1) C 5 - C 6 /354. BD*( 1) C 6 - H 16 0.87 1.13 0.028 13. BD ( 1) C 5 - C 6 /356. BD*( 1) C 7 - H 15 2.58 1.13 0.048 14. BD ( 1) C 5 - H 17 /108. RY*( 2) C 4 1.60 1.95 0.050 14. BD ( 1) C 5 - H 17 /151. RY*( 1) C 6 1.13 1.78 0.040 14. BD ( 1) C 5 - H 17 /345. BD*( 1) N 3 - C 4 0.70 0.91 0.023 14. BD ( 1) C 5 - H 17 /347. BD*( 1) C 4 - C 5 0.80 1.07 0.026 14. BD ( 1) C 5 - H 17 /349. BD*( 1) C 4 - C 9 4.28 1.06 0.060 14. BD ( 1) C 5 - H 17 /350. BD*( 1) C 5 - C 6 1.02 1.09 0.030 14. BD ( 1) C 5 - H 17 /352. BD*( 1) C 6 - C 7 3.79 1.09 0.057 14. BD ( 1) C 5 - H 17 /354. BD*( 1) C 6 - H 16 0.56 0.95 0.021 15. BD ( 1) C 6 - C 7 /129. RY*( 1) C 5 1.17 2.02 0.044 15. BD ( 1) C 6 - C 7 /130. RY*( 2) C 5 1.45 2.00 0.048 15. BD ( 1) C 6 - C 7 /195. RY*( 1) C 8 0.89 2.00 0.038 15. BD ( 1) C 6 - C 7 /196. RY*( 2) C 8 1.85 1.79 0.052 15. BD ( 1) C 6 - C 7 /350. BD*( 1) C 5 - C 6 2.72 1.28 0.053 15. BD ( 1) C 6 - C 7 /351. BD*( 1) C 5 - H 17 2.42 1.16 0.047 15. BD ( 1) C 6 - C 7 /354. BD*( 1) C 6 - H 16 1.02 1.14 0.030 15. BD ( 1) C 6 - C 7 /355. BD*( 1) C 7 - C 8 2.88 1.27 0.054 15. BD ( 1) C 6 - C 7 /356. BD*( 1) C 7 - H 15 1.08 1.13 0.031 15. BD ( 1) C 6 - C 7 /359. BD*( 1) C 8 - H 14 2.73 1.13 0.050 16. BD ( 2) C 6 - C 7 /131. RY*( 3) C 5 1.19 0.62 0.026 16. BD ( 2) C 6 - C 7 /197. RY*( 3) C 8 1.34 0.70 0.030 16. BD ( 2) C 6 - C 7 /348. BD*( 2) C 4 - C 5 19.69 0.28 0.067 16. BD ( 2) C 6 - C 7 /358. BD*( 2) C 8 - C 9 21.17 0.28 0.069 17. BD ( 1) C 6 - H 16 /129. RY*( 1) C 5 1.70 1.83 0.050 17. BD ( 1) C 6 - H 16 /173. RY*( 1) C 7 1.59 1.78 0.048 17. BD ( 1) C 6 - H 16 /347. BD*( 1) C 4 - C 5 3.93 1.07 0.058 17. BD ( 1) C 6 - H 16 /350. BD*( 1) C 5 - C 6 0.61 1.09 0.023 17. BD ( 1) C 6 - H 16 /352. BD*( 1) C 6 - C 7 0.60 1.09 0.023 17. BD ( 1) C 6 - H 16 /355. BD*( 1) C 7 - C 8 3.78 1.09 0.057 18. BD ( 1) C 7 - C 8 /151. RY*( 1) C 6 1.26 1.97 0.045 18. BD ( 1) C 7 - C 8 /152. RY*( 2) C 6 1.37 2.04 0.048 18. BD ( 1) C 7 - C 8 /217. RY*( 1) C 9 1.14 2.06 0.043 18. BD ( 1) C 7 - C 8 /218. RY*( 2) C 9 1.60 1.95 0.050 18. BD ( 1) C 7 - C 8 /352. BD*( 1) C 6 - C 7 2.83 1.28 0.054 18. BD ( 1) C 7 - C 8 /354. BD*( 1) C 6 - H 16 2.61 1.14 0.049 18. BD ( 1) C 7 - C 8 /356. BD*( 1) C 7 - H 15 1.03 1.13 0.031 18. BD ( 1) C 7 - C 8 /357. BD*( 1) C 8 - C 9 3.49 1.27 0.060 18. BD ( 1) C 7 - C 8 /359. BD*( 1) C 8 - H 14 1.07 1.13 0.031 18. BD ( 1) C 7 - C 8 /360. BD*( 1) C 9 - C 10 3.75 1.10 0.057 19. BD ( 1) C 7 - H 15 /151. RY*( 1) C 6 1.59 1.79 0.048 19. BD ( 1) C 7 - H 15 /195. RY*( 1) C 8 1.48 1.82 0.046 19. BD ( 1) C 7 - H 15 /350. BD*( 1) C 5 - C 6 3.74 1.10 0.057 19. BD ( 1) C 7 - H 15 /352. BD*( 1) C 6 - C 7 0.67 1.10 0.024 19. BD ( 1) C 7 - H 15 /355. BD*( 1) C 7 - C 8 0.65 1.09 0.024 19. BD ( 1) C 7 - H 15 /357. BD*( 1) C 8 - C 9 3.83 1.09 0.058 20. BD ( 1) C 8 - C 9 /107. RY*( 1) C 4 0.51 2.13 0.030 20. BD ( 1) C 8 - C 9 /108. RY*( 2) C 4 1.50 2.14 0.051 20. BD ( 1) C 8 - C 9 /173. RY*( 1) C 7 1.51 1.97 0.049 20. BD ( 1) C 8 - C 9 /174. RY*( 2) C 7 1.36 2.00 0.047 20. BD ( 1) C 8 - C 9 /239. RY*( 1) C 10 0.74 1.48 0.030 20. BD ( 1) C 8 - C 9 /345. BD*( 1) N 3 - C 4 4.05 1.10 0.060 20. BD ( 1) C 8 - C 9 /349. BD*( 1) C 4 - C 9 3.62 1.25 0.060 20. BD ( 1) C 8 - C 9 /355. BD*( 1) C 7 - C 8 3.29 1.28 0.058 20. BD ( 1) C 8 - C 9 /356. BD*( 1) C 7 - H 15 2.13 1.14 0.044 20. BD ( 1) C 8 - C 9 /359. BD*( 1) C 8 - H 14 0.96 1.13 0.029 20. BD ( 1) C 8 - C 9 /360. BD*( 1) C 9 - C 10 2.03 1.10 0.042 21. BD ( 2) C 8 - C 9 /112. RY*( 6) C 4 0.60 2.76 0.039 21. BD ( 2) C 8 - C 9 /175. RY*( 3) C 7 1.11 0.72 0.027 21. BD ( 2) C 8 - C 9 /240. RY*( 2) C 10 0.51 1.45 0.027 21. BD ( 2) C 8 - C 9 /348. BD*( 2) C 4 - C 5 19.84 0.28 0.068 21. BD ( 2) C 8 - C 9 /353. BD*( 2) C 6 - C 7 18.77 0.29 0.066 21. BD ( 2) C 8 - C 9 /362. BD*( 1) C 10 - H 12 3.11 0.63 0.043 21. BD ( 2) C 8 - C 9 /363. BD*( 1) C 10 - H 13 3.11 0.63 0.043 22. BD ( 1) C 8 - H 14 /173. RY*( 1) C 7 1.32 1.79 0.043 22. BD ( 1) C 8 - H 14 /177. RY*( 5) C 7 0.51 2.21 0.030 22. BD ( 1) C 8 - H 14 /217. RY*( 1) C 9 1.84 1.88 0.053 22. BD ( 1) C 8 - H 14 /349. BD*( 1) C 4 - C 9 4.55 1.07 0.062 22. BD ( 1) C 8 - H 14 /352. BD*( 1) C 6 - C 7 3.61 1.10 0.056 22. BD ( 1) C 8 - H 14 /355. BD*( 1) C 7 - C 8 0.65 1.09 0.024 22. BD ( 1) C 8 - H 14 /357. BD*( 1) C 8 - C 9 0.84 1.09 0.027 23. BD ( 1) C 9 - C 10 /108. RY*( 2) C 4 1.66 2.08 0.053 23. BD ( 1) C 9 - C 10 /195. RY*( 1) C 8 1.33 1.94 0.046 23. BD ( 1) C 9 - C 10 /347. BD*( 1) C 4 - C 5 2.88 1.20 0.053 23. BD ( 1) C 9 - C 10 /349. BD*( 1) C 4 - C 9 1.77 1.19 0.041 23. BD ( 1) C 9 - C 10 /355. BD*( 1) C 7 - C 8 2.57 1.22 0.050 23. BD ( 1) C 9 - C 10 /357. BD*( 1) C 8 - C 9 2.22 1.22 0.046 23. BD ( 1) C 9 - C 10 /361. BD*( 1) C 10 - H 11 0.56 1.03 0.022 24. BD ( 1) C 10 - H 11 /218. RY*( 2) C 9 0.80 1.77 0.034 24. BD ( 1) C 10 - H 11 /349. BD*( 1) C 4 - C 9 4.56 1.07 0.063 24. BD ( 1) C 10 - H 11 /360. BD*( 1) C 9 - C 10 0.52 0.92 0.019 25. BD ( 1) C 10 - H 12 /219. RY*( 3) C 9 0.76 1.36 0.029 25. BD ( 1) C 10 - H 12 /357. BD*( 1) C 8 - C 9 1.80 1.10 0.040 25. BD ( 1) C 10 - H 12 /358. BD*( 2) C 8 - C 9 3.06 0.55 0.040 26. BD ( 1) C 10 - H 13 /219. RY*( 3) C 9 0.76 1.36 0.029 26. BD ( 1) C 10 - H 13 /357. BD*( 1) C 8 - C 9 1.80 1.10 0.040 26. BD ( 1) C 10 - H 13 /358. BD*( 2) C 8 - C 9 3.06 0.55 0.040 27. CR ( 1) C 1 / 64. RY*( 2) C 2 0.70 11.63 0.080 28. CR ( 1) C 2 / 43. RY*( 3) C 1 0.68 11.04 0.077 28. CR ( 1) C 2 /345. BD*( 1) N 3 - C 4 1.33 10.57 0.107 29. CR ( 1) N 3 / 64. RY*( 2) C 2 2.27 15.78 0.169 29. CR ( 1) N 3 /108. RY*( 2) C 4 1.74 15.63 0.147 29. CR ( 1) N 3 /334. RY*( 2) H 22 0.75 16.01 0.098 29. CR ( 1) N 3 /343. BD*( 1) C 2 - O 21 0.50 14.80 0.077 29. CR ( 1) N 3 /347. BD*( 1) C 4 - C 5 0.50 14.75 0.077 30. CR ( 1) C 4 /130. RY*( 2) C 5 1.37 11.38 0.111 30. CR ( 1) C 4 /218. RY*( 2) C 9 1.33 11.33 0.110 30. CR ( 1) C 4 /342. BD*( 1) C 2 - N 3 0.99 10.52 0.093 30. CR ( 1) C 4 /347. BD*( 1) C 4 - C 5 0.56 10.64 0.069 30. CR ( 1) C 4 /349. BD*( 1) C 4 - C 9 0.78 10.64 0.082 30. CR ( 1) C 4 /350. BD*( 1) C 5 - C 6 0.59 10.67 0.071 30. CR ( 1) C 4 /357. BD*( 1) C 8 - C 9 0.63 10.66 0.074 30. CR ( 1) C 4 /360. BD*( 1) C 9 - C 10 0.87 10.48 0.085 31. CR ( 1) C 5 /107. RY*( 1) C 4 1.07 11.45 0.099 31. CR ( 1) C 5 /108. RY*( 2) C 4 1.25 11.46 0.107 31. CR ( 1) C 5 /152. RY*( 2) C 6 1.53 11.36 0.118 31. CR ( 1) C 5 /291. RY*( 1) H 17 0.67 11.54 0.078 31. CR ( 1) C 5 /345. BD*( 1) N 3 - C 4 0.75 10.42 0.079 31. CR ( 1) C 5 /349. BD*( 1) C 4 - C 9 0.91 10.57 0.088 31. CR ( 1) C 5 /352. BD*( 1) C 6 - C 7 0.78 10.60 0.082 32. CR ( 1) C 6 /130. RY*( 2) C 5 1.30 11.33 0.108 32. CR ( 1) C 6 /174. RY*( 2) C 7 1.36 11.33 0.111 32. CR ( 1) C 6 /347. BD*( 1) C 4 - C 5 0.72 10.59 0.078 32. CR ( 1) C 6 /355. BD*( 1) C 7 - C 8 0.70 10.60 0.077 33. CR ( 1) C 7 /152. RY*( 2) C 6 1.47 11.37 0.115 33. CR ( 1) C 7 /196. RY*( 2) C 8 1.11 11.12 0.099 33. CR ( 1) C 7 /350. BD*( 1) C 5 - C 6 0.70 10.61 0.077 33. CR ( 1) C 7 /357. BD*( 1) C 8 - C 9 0.76 10.60 0.081 34. CR ( 1) C 8 /174. RY*( 2) C 7 1.62 11.33 0.121 34. CR ( 1) C 8 /217. RY*( 1) C 9 0.60 11.39 0.074 34. CR ( 1) C 8 /218. RY*( 2) C 9 1.78 11.28 0.127 34. CR ( 1) C 8 /349. BD*( 1) C 4 - C 9 0.83 10.58 0.084 34. CR ( 1) C 8 /352. BD*( 1) C 6 - C 7 0.69 10.61 0.077 34. CR ( 1) C 8 /360. BD*( 1) C 9 - C 10 0.93 10.43 0.088 35. CR ( 1) C 9 /107. RY*( 1) C 4 1.79 11.47 0.128 35. CR ( 1) C 9 /196. RY*( 2) C 8 1.68 11.14 0.122 35. CR ( 1) C 9 /241. RY*( 3) C 10 0.51 11.35 0.068 35. CR ( 1) C 9 /345. BD*( 1) N 3 - C 4 0.61 10.45 0.072 35. CR ( 1) C 9 /347. BD*( 1) C 4 - C 5 0.80 10.61 0.083 35. CR ( 1) C 9 /355. BD*( 1) C 7 - C 8 0.79 10.62 0.082 35. CR ( 1) C 9 /357. BD*( 1) C 8 - C 9 0.54 10.62 0.068 36. CR ( 1) C 10 /217. RY*( 1) C 9 1.17 11.40 0.103 36. CR ( 1) C 10 /261. RY*( 1) H 11 0.51 11.01 0.067 36. CR ( 1) C 10 /349. BD*( 1) C 4 - C 9 0.56 10.60 0.069 36. CR ( 1) C 10 /357. BD*( 1) C 8 - C 9 0.57 10.62 0.070 37. CR ( 1) O 21 / 63. RY*( 1) C 2 6.65 19.92 0.326 37. CR ( 1) O 21 /338. BD*( 1) C 1 - C 2 0.69 19.20 0.104 37. CR ( 1) O 21 /342. BD*( 1) C 2 - N 3 0.51 19.27 0.090 38. LP ( 1) N 3 / 65. RY*( 3) C 2 1.60 2.22 0.058 38. LP ( 1) N 3 /109. RY*( 3) C 4 1.91 1.60 0.054 38. LP ( 1) N 3 /333. RY*( 1) H 22 0.93 2.19 0.044 38. LP ( 1) N 3 /344. BD*( 2) C 2 - O 21 60.15 0.28 0.117 38. LP ( 1) N 3 /348. BD*( 2) C 4 - C 5 32.52 0.30 0.090 39. LP ( 1) O 21 / 63. RY*( 1) C 2 16.84 1.78 0.155 39. LP ( 1) O 21 / 79. RY*( 17) C 2 0.86 4.89 0.058 39. LP ( 1) O 21 /338. BD*( 1) C 1 - C 2 1.96 1.05 0.041 39. LP ( 1) O 21 /342. BD*( 1) C 2 - N 3 1.69 1.13 0.039 39. LP ( 1) O 21 /351. BD*( 1) C 5 - H 17 0.62 1.15 0.024 40. LP ( 2) O 21 / 64. RY*( 2) C 2 0.85 1.84 0.037 40. LP ( 2) O 21 / 66. RY*( 4) C 2 1.46 2.62 0.057 40. LP ( 2) O 21 /338. BD*( 1) C 1 - C 2 19.73 0.62 0.101 40. LP ( 2) O 21 /341. BD*( 1) C 1 - H 20 0.70 0.63 0.019 40. LP ( 2) O 21 /342. BD*( 1) C 2 - N 3 26.75 0.70 0.124 40. LP ( 2) O 21 /351. BD*( 1) C 5 - H 17 1.21 0.72 0.027 344. BD*( 2) C 2 - O 21 / 65. RY*( 3) C 2 0.67 1.94 0.086 344. BD*( 2) C 2 - O 21 / 71. RY*( 9) C 2 0.96 1.61 0.094 344. BD*( 2) C 2 - O 21 /312. RY*( 2) O 21 1.24 0.55 0.062 344. BD*( 2) C 2 - O 21 /339. BD*( 1) C 1 - H 18 1.26 0.38 0.052 344. BD*( 2) C 2 - O 21 /340. BD*( 1) C 1 - H 19 1.26 0.38 0.052 344. BD*( 2) C 2 - O 21 /348. BD*( 2) C 4 - C 5 0.96 0.02 0.007 348. BD*( 2) C 4 - C 5 / 86. RY*( 2) N 3 0.66 0.67 0.043 348. BD*( 2) C 4 - C 5 /114. RY*( 8) C 4 1.15 1.08 0.073 348. BD*( 2) C 4 - C 5 /131. RY*( 3) C 5 2.70 0.34 0.062 348. BD*( 2) C 4 - C 5 /136. RY*( 8) C 5 0.62 0.58 0.039 353. BD*( 2) C 6 - C 7 /153. RY*( 3) C 6 2.46 0.57 0.081 353. BD*( 2) C 6 - C 7 /170. RY*( 20) C 6 0.64 0.34 0.032 353. BD*( 2) C 6 - C 7 /175. RY*( 3) C 7 2.66 0.43 0.073 353. BD*( 2) C 6 - C 7 /192. RY*( 20) C 7 0.67 0.40 0.035 358. BD*( 2) C 8 - C 9 /197. RY*( 3) C 8 2.83 0.42 0.073 358. BD*( 2) C 8 - C 9 /362. BD*( 1) C 10 - H 12 1.24 0.34 0.043 358. BD*( 2) C 8 - C 9 /363. BD*( 1) C 10 - H 13 1.24 0.34 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H11NO) 1. BD ( 1) C 1 - C 2 1.98452 -0.64652 345(v),85(v),311(v),343(g) 2. BD ( 1) C 1 - H 18 1.97647 -0.51878 344(v),342(v) 3. BD ( 1) C 1 - H 19 1.97647 -0.51878 344(v),342(v) 4. BD ( 1) C 1 - H 20 1.98898 -0.53160 343(v),64(v),342(v) 5. BD ( 1) C 2 - N 3 1.99080 -0.83519 107(v),345(g),349(v),343(g) 311(v),41(v) 6. BD ( 1) C 2 - O 21 1.99394 -1.06839 63(g),346(v),338(g),342(g) 7. BD ( 2) C 2 - O 21 1.99043 -0.37338 344(g),86(v),339(v),340(v) 8. BD ( 1) N 3 - C 4 1.98676 -0.80241 357(v),63(v),342(g),347(g) 338(v),349(g),350(v),217(v) 9. BD ( 1) N 3 - H 22 1.98254 -0.67162 343(v),347(v),107(v),64(v) 66(v) 10. BD ( 1) C 4 - C 5 1.97143 -0.69690 349(g),360(v),350(g),354(v) 346(v),151(v),152(v),345(g) 351(g),218(v),217(v),85(v) 89(v) 11. BD ( 2) C 4 - C 5 1.64386 -0.25241 353(v),358(v),86(v) 12. BD ( 1) C 4 - C 9 1.96827 -0.69487 347(g),357(g),342(v),359(v) 351(v),360(g),195(v),345(g) 129(v),239(v),130(v),85(v) 361(v),196(v),88(v) 13. BD ( 1) C 5 - C 6 1.97572 -0.69160 345(v),347(g),352(g),356(v) 107(v),174(v),351(g),173(v) 354(g) 14. BD ( 1) C 5 - H 17 1.97634 -0.50366 349(v),352(v),108(v),151(v) 350(g),347(g),345(v),354(v) 15. BD ( 1) C 6 - C 7 1.97873 -0.69453 355(g),359(v),350(g),351(v) 196(v),130(v),129(v),356(g) 354(g),195(v) 16. BD ( 2) C 6 - C 7 1.67005 -0.24713 358(v),348(v),197(v),131(v) 17. BD ( 1) C 6 - H 16 1.97903 -0.50950 347(v),355(v),129(v),173(v) 350(g),352(g) 18. BD ( 1) C 7 - C 8 1.97699 -0.69439 360(v),357(g),352(g),354(v) 218(v),152(v),151(v),217(v) 359(g),356(g) 19. BD ( 1) C 7 - H 15 1.97956 -0.51211 357(v),350(v),151(v),195(v) 352(g),355(g) 20. BD ( 1) C 8 - C 9 1.97152 -0.69735 345(v),349(g),355(g),356(v) 360(g),173(v),108(v),174(v) 359(g),239(v),107(v) 21. BD ( 2) C 8 - C 9 1.68561 -0.25230 348(v),353(v),362(v),363(v) 175(v),112(v),240(v) 22. BD ( 1) C 8 - H 14 1.97873 -0.51414 349(v),352(v),217(v),173(v) 357(g),355(g),177(v) 23. BD ( 1) C 9 - C 10 1.98212 -0.63844 347(v),355(v),357(g),349(g) 108(v),195(v),361(g) 24. BD ( 1) C 10 - H 11 1.98804 -0.51602 349(v),218(v),360(g) 25. BD ( 1) C 10 - H 12 1.98034 -0.51793 358(v),357(v),219(v) 26. BD ( 1) C 10 - H 13 1.98034 -0.51793 358(v),357(v),219(v) 27. CR ( 1) C 1 1.99929 -10.04544 64(v) 28. CR ( 1) C 2 1.99944 -10.16297 345(v),43(v) 29. CR ( 1) N 3 1.99926 -14.18913 64(v),108(v),334(v),347(v) 343(v) 30. CR ( 1) C 4 1.99888 -10.07988 130(v),218(v),342(v),360(v) 349(g),357(v),350(v),347(g) 31. CR ( 1) C 5 1.99905 -10.01865 152(v),108(v),107(v),349(v) 352(v),345(v),291(v) 32. CR ( 1) C 6 1.99916 -10.02493 174(v),130(v),347(v),355(v) 33. CR ( 1) C 7 1.99914 -10.02279 152(v),196(v),357(v),350(v) 34. CR ( 1) C 8 1.99905 -10.02508 218(v),174(v),360(v),349(v) 352(v),217(v) 35. CR ( 1) C 9 1.99897 -10.04290 107(v),196(v),347(v),355(v) 345(v),357(g),241(v) 36. CR ( 1) C 10 1.99930 -10.04099 217(v),357(v),349(v),261(v) 37. CR ( 1) O 21 1.99974 -18.83265 63(v),338(v),342(v) 38. LP ( 1) N 3 1.66669 -0.27227 344(v),348(v),109(v),65(v) 333(v) 39. LP ( 1) O 21 1.97777 -0.68608 63(v),338(v),342(v),79(v) 351(r) 40. LP ( 2) O 21 1.86619 -0.25598 342(v),338(v),66(v),351(r) 64(v),341(r) 41. RY*( 1) C 1 0.00226 0.75119 42. RY*( 2) C 1 0.00123 0.53699 43. RY*( 3) C 1 0.00121 0.87848 44. RY*( 4) C 1 0.00024 1.49009 45. RY*( 5) C 1 0.00023 1.10651 46. RY*( 6) C 1 0.00013 2.17175 47. RY*( 7) C 1 0.00008 1.63324 48. RY*( 8) C 1 0.00004 0.48760 49. RY*( 9) C 1 0.00002 1.27932 50. RY*( 10) C 1 0.00002 0.50137 51. RY*( 11) C 1 0.00002 0.77184 52. RY*( 12) C 1 0.00002 1.51574 53. RY*( 13) C 1 0.00000 2.09663 54. RY*( 14) C 1 0.00000 3.41407 55. RY*( 15) C 1 0.00001 1.34203 56. RY*( 16) C 1 0.00000 3.03915 57. RY*( 17) C 1 0.00000 22.99750 58. RY*( 18) C 1 0.00000 2.87040 59. RY*( 19) C 1 0.00000 2.08988 60. RY*( 20) C 1 0.00000 2.65808 61. RY*( 21) C 1 0.00000 2.86055 62. RY*( 22) C 1 0.00000 3.46484 63. RY*( 1) C 2 0.01529 1.09222 64. RY*( 2) C 2 0.00596 1.58819 65. RY*( 3) C 2 0.00327 1.94820 66. RY*( 4) C 2 0.00219 2.36168 67. RY*( 5) C 2 0.00107 1.71048 68. RY*( 6) C 2 0.00100 1.22673 69. RY*( 7) C 2 0.00030 2.19569 70. RY*( 8) C 2 0.00017 3.77111 71. RY*( 9) C 2 0.00015 1.61941 72. RY*( 10) C 2 0.00008 2.83722 73. RY*( 11) C 2 0.00004 3.06144 74. RY*( 12) C 2 0.00004 5.20072 75. RY*( 13) C 2 0.00003 1.04261 76. RY*( 14) C 2 0.00000 3.05393 77. RY*( 15) C 2 0.00000 11.34382 78. RY*( 16) C 2 0.00000 2.72596 79. RY*( 17) C 2 0.00001 4.20210 80. RY*( 18) C 2 0.00000 2.97930 81. RY*( 19) C 2 0.00000 2.48745 82. RY*( 20) C 2 0.00000 3.55366 83. RY*( 21) C 2 0.00001 2.34890 84. RY*( 22) C 2 0.00001 3.23300 85. RY*( 1) N 3 0.00470 0.99560 86. RY*( 2) N 3 0.00384 0.70534 87. RY*( 3) N 3 0.00195 1.28519 88. RY*( 4) N 3 0.00096 1.27684 89. RY*( 5) N 3 0.00052 1.71154 90. RY*( 6) N 3 0.00039 1.38707 91. RY*( 7) N 3 0.00030 2.19360 92. RY*( 8) N 3 0.00026 1.92815 93. RY*( 9) N 3 0.00024 1.44680 94. RY*( 10) N 3 0.00016 0.89822 95. RY*( 11) N 3 0.00013 1.27070 96. RY*( 12) N 3 0.00011 1.65357 97. RY*( 13) N 3 0.00006 3.98358 98. RY*( 14) N 3 0.00004 4.56161 99. RY*( 15) N 3 0.00002 3.39550 100. RY*( 16) N 3 0.00001 1.68587 101. RY*( 17) N 3 0.00001 4.41807 102. RY*( 18) N 3 0.00000 35.28424 103. RY*( 19) N 3 0.00000 4.66359 104. RY*( 20) N 3 0.00001 4.98182 105. RY*( 21) N 3 0.00000 3.86145 106. RY*( 22) N 3 0.00000 4.97135 107. RY*( 1) C 4 0.00669 1.42872 108. RY*( 2) C 4 0.00471 1.44383 109. RY*( 3) C 4 0.00199 1.33261 110. RY*( 4) C 4 0.00081 1.78406 111. RY*( 5) C 4 0.00070 2.40060 112. RY*( 6) C 4 0.00052 2.51177 113. RY*( 7) C 4 0.00047 2.73918 114. RY*( 8) C 4 0.00043 1.11221 115. RY*( 9) C 4 0.00022 2.42595 116. RY*( 10) C 4 0.00015 2.79537 117. RY*( 11) C 4 0.00009 2.69336 118. RY*( 12) C 4 0.00009 2.37543 119. RY*( 13) C 4 0.00008 1.14227 120. RY*( 14) C 4 0.00007 3.61726 121. RY*( 15) C 4 0.00004 3.90492 122. RY*( 16) C 4 0.00003 1.99604 123. RY*( 17) C 4 0.00002 2.72899 124. RY*( 18) C 4 0.00001 2.51093 125. RY*( 19) C 4 0.00000 15.84517 126. RY*( 20) C 4 0.00001 1.58882 127. RY*( 21) C 4 0.00000 3.38766 128. RY*( 22) C 4 0.00000 2.79865 129. RY*( 1) C 5 0.00539 1.32463 130. RY*( 2) C 5 0.00267 1.30496 131. RY*( 3) C 5 0.00126 0.37244 132. RY*( 4) C 5 0.00095 1.80388 133. RY*( 5) C 5 0.00038 2.79496 134. RY*( 6) C 5 0.00037 2.03278 135. RY*( 7) C 5 0.00022 1.91087 136. RY*( 8) C 5 0.00018 0.61373 137. RY*( 9) C 5 0.00014 1.42938 138. RY*( 10) C 5 0.00011 2.40402 139. RY*( 11) C 5 0.00007 4.20518 140. RY*( 12) C 5 0.00005 1.97870 141. RY*( 13) C 5 0.00003 2.87626 142. RY*( 14) C 5 0.00003 1.62689 143. RY*( 15) C 5 0.00001 2.78692 144. RY*( 16) C 5 0.00002 1.94330 145. RY*( 17) C 5 0.00001 1.42593 146. RY*( 18) C 5 0.00000 18.54503 147. RY*( 19) C 5 0.00001 3.09413 148. RY*( 20) C 5 0.00000 2.59160 149. RY*( 21) C 5 0.00000 2.83470 150. RY*( 22) C 5 0.00000 3.52815 151. RY*( 1) C 6 0.00615 1.27737 152. RY*( 2) C 6 0.00221 1.34550 153. RY*( 3) C 6 0.00079 0.60463 154. RY*( 4) C 6 0.00069 1.51322 155. RY*( 5) C 6 0.00054 2.23956 156. RY*( 6) C 6 0.00042 2.75965 157. RY*( 7) C 6 0.00021 2.66552 158. RY*( 8) C 6 0.00013 2.06372 159. RY*( 9) C 6 0.00005 1.61331 160. RY*( 10) C 6 0.00005 2.71234 161. RY*( 11) C 6 0.00003 2.38929 162. RY*( 12) C 6 0.00000 2.80578 163. RY*( 13) C 6 0.00001 2.87945 164. RY*( 14) C 6 0.00001 2.25664 165. RY*( 15) C 6 0.00001 1.23937 166. RY*( 16) C 6 0.00001 1.78738 167. RY*( 17) C 6 0.00000 18.92338 168. RY*( 18) C 6 0.00000 2.85603 169. RY*( 19) C 6 0.00001 3.24328 170. RY*( 20) C 6 0.00000 0.37643 171. RY*( 21) C 6 0.00001 1.38343 172. RY*( 22) C 6 0.00000 3.48915 173. RY*( 1) C 7 0.00648 1.27306 174. RY*( 2) C 7 0.00230 1.30551 175. RY*( 3) C 7 0.00113 0.46837 176. RY*( 4) C 7 0.00068 1.73208 177. RY*( 5) C 7 0.00058 1.69437 178. RY*( 6) C 7 0.00038 3.04275 179. RY*( 7) C 7 0.00020 1.90597 180. RY*( 8) C 7 0.00011 1.52560 181. RY*( 9) C 7 0.00006 2.60488 182. RY*( 10) C 7 0.00005 3.17150 183. RY*( 11) C 7 0.00003 3.02190 184. RY*( 12) C 7 0.00004 2.08390 185. RY*( 13) C 7 0.00000 19.06882 186. RY*( 14) C 7 0.00001 2.65956 187. RY*( 15) C 7 0.00001 1.69917 188. RY*( 16) C 7 0.00000 1.36244 189. RY*( 17) C 7 0.00000 1.35633 190. RY*( 18) C 7 0.00000 2.94588 191. RY*( 19) C 7 0.00001 2.58859 192. RY*( 20) C 7 0.00000 0.43136 193. RY*( 21) C 7 0.00000 2.79423 194. RY*( 22) C 7 0.00000 3.46017 195. RY*( 1) C 8 0.00641 1.30350 196. RY*( 2) C 8 0.00217 1.09597 197. RY*( 3) C 8 0.00082 0.45774 198. RY*( 4) C 8 0.00079 2.23944 199. RY*( 5) C 8 0.00058 1.40943 200. RY*( 6) C 8 0.00050 2.55536 201. RY*( 7) C 8 0.00032 2.13585 202. RY*( 8) C 8 0.00015 2.40547 203. RY*( 9) C 8 0.00010 1.11561 204. RY*( 10) C 8 0.00006 1.65824 205. RY*( 11) C 8 0.00006 2.54306 206. RY*( 12) C 8 0.00003 1.42682 207. RY*( 13) C 8 0.00003 2.58473 208. RY*( 14) C 8 0.00001 2.03528 209. RY*( 15) C 8 0.00001 3.09433 210. RY*( 16) C 8 0.00000 19.37626 211. RY*( 17) C 8 0.00001 3.09317 212. RY*( 18) C 8 0.00001 1.69118 213. RY*( 19) C 8 0.00000 2.84839 214. RY*( 20) C 8 0.00000 3.04240 215. RY*( 21) C 8 0.00000 1.02902 216. RY*( 22) C 8 0.00000 3.51726 217. RY*( 1) C 9 0.00570 1.36294 218. RY*( 2) C 9 0.00320 1.25428 219. RY*( 3) C 9 0.00170 0.84577 220. RY*( 4) C 9 0.00102 2.04727 221. RY*( 5) C 9 0.00062 3.07561 222. RY*( 6) C 9 0.00046 2.62051 223. RY*( 7) C 9 0.00037 1.23239 224. RY*( 8) C 9 0.00017 1.89208 225. RY*( 9) C 9 0.00015 1.99308 226. RY*( 10) C 9 0.00012 3.35768 227. RY*( 11) C 9 0.00010 1.50268 228. RY*( 12) C 9 0.00007 2.42400 229. RY*( 13) C 9 0.00007 2.61270 230. RY*( 14) C 9 0.00006 3.11943 231. RY*( 15) C 9 0.00004 2.52177 232. RY*( 16) C 9 0.00002 2.87322 233. RY*( 17) C 9 0.00002 1.16750 234. RY*( 18) C 9 0.00000 1.16127 235. RY*( 19) C 9 0.00000 2.89407 236. RY*( 20) C 9 0.00000 1.99258 237. RY*( 21) C 9 0.00000 19.25808 238. RY*( 22) C 9 0.00000 3.49589 239. RY*( 1) C 10 0.00297 0.78274 240. RY*( 2) C 10 0.00072 1.19611 241. RY*( 3) C 10 0.00070 1.31153 242. RY*( 4) C 10 0.00042 1.19305 243. RY*( 5) C 10 0.00018 1.89221 244. RY*( 6) C 10 0.00016 0.70520 245. RY*( 7) C 10 0.00007 1.76640 246. RY*( 8) C 10 0.00005 0.93025 247. RY*( 9) C 10 0.00005 1.27904 248. RY*( 10) C 10 0.00003 1.38067 249. RY*( 11) C 10 0.00001 1.83576 250. RY*( 12) C 10 0.00002 0.92761 251. RY*( 13) C 10 0.00000 22.24139 252. RY*( 14) C 10 0.00000 3.15088 253. RY*( 15) C 10 0.00001 0.65378 254. RY*( 16) C 10 0.00001 2.58395 255. RY*( 17) C 10 0.00001 1.19164 256. RY*( 18) C 10 0.00000 3.14282 257. RY*( 19) C 10 0.00001 3.17481 258. RY*( 20) C 10 0.00000 3.21156 259. RY*( 21) C 10 0.00000 3.14364 260. RY*( 22) C 10 0.00000 3.33883 261. RY*( 1) H 11 0.00073 0.96680 262. RY*( 2) H 11 0.00011 1.92605 263. RY*( 3) H 11 0.00009 2.26385 264. RY*( 4) H 11 0.00009 2.10478 265. RY*( 5) H 11 0.00002 2.48681 266. RY*( 1) H 12 0.00110 0.68476 267. RY*( 2) H 12 0.00019 2.06736 268. RY*( 3) H 12 0.00011 2.09223 269. RY*( 4) H 12 0.00005 2.41765 270. RY*( 5) H 12 0.00005 2.49828 271. RY*( 1) H 13 0.00110 0.68476 272. RY*( 2) H 13 0.00019 2.06736 273. RY*( 3) H 13 0.00011 2.09223 274. RY*( 4) H 13 0.00005 2.41765 275. RY*( 5) H 13 0.00005 2.49828 276. RY*( 1) H 14 0.00065 1.29741 277. RY*( 2) H 14 0.00019 1.93825 278. RY*( 3) H 14 0.00016 2.07614 279. RY*( 4) H 14 0.00005 2.61404 280. RY*( 5) H 14 0.00004 2.61473 281. RY*( 1) H 15 0.00061 1.14543 282. RY*( 2) H 15 0.00021 1.92731 283. RY*( 3) H 15 0.00016 2.12735 284. RY*( 4) H 15 0.00004 2.68739 285. RY*( 5) H 15 0.00005 2.56643 286. RY*( 1) H 16 0.00050 1.20827 287. RY*( 2) H 16 0.00020 1.92321 288. RY*( 3) H 16 0.00016 2.15147 289. RY*( 4) H 16 0.00004 2.58656 290. RY*( 5) H 16 0.00004 2.67019 291. RY*( 1) H 17 0.00100 1.52005 292. RY*( 2) H 17 0.00017 2.00299 293. RY*( 3) H 17 0.00018 1.98875 294. RY*( 4) H 17 0.00005 2.52097 295. RY*( 5) H 17 0.00004 2.66585 296. RY*( 1) H 18 0.00080 0.84481 297. RY*( 2) H 18 0.00013 1.91940 298. RY*( 3) H 18 0.00011 1.92284 299. RY*( 4) H 18 0.00010 2.21350 300. RY*( 5) H 18 0.00003 2.53904 301. RY*( 1) H 19 0.00080 0.84481 302. RY*( 2) H 19 0.00013 1.91940 303. RY*( 3) H 19 0.00011 1.92284 304. RY*( 4) H 19 0.00010 2.21350 305. RY*( 5) H 19 0.00003 2.53904 306. RY*( 1) H 20 0.00083 0.75443 307. RY*( 2) H 20 0.00011 2.07778 308. RY*( 3) H 20 0.00011 1.88165 309. RY*( 4) H 20 0.00009 2.03340 310. RY*( 5) H 20 0.00004 2.71662 311. RY*( 1) O 21 0.00269 1.07096 312. RY*( 2) O 21 0.00209 0.56042 313. RY*( 3) O 21 0.00042 1.91056 314. RY*( 4) O 21 0.00028 0.82733 315. RY*( 5) O 21 0.00012 1.70117 316. RY*( 6) O 21 0.00011 1.61101 317. RY*( 7) O 21 0.00008 1.78861 318. RY*( 8) O 21 0.00007 1.89130 319. RY*( 9) O 21 0.00004 2.82034 320. RY*( 10) O 21 0.00002 1.36854 321. RY*( 11) O 21 0.00002 1.77737 322. RY*( 12) O 21 0.00001 2.74337 323. RY*( 13) O 21 0.00000 4.76724 324. RY*( 14) O 21 0.00000 5.87459 325. RY*( 15) O 21 0.00000 1.58576 326. RY*( 16) O 21 0.00000 6.59273 327. RY*( 17) O 21 0.00000 49.50335 328. RY*( 18) O 21 0.00000 6.62675 329. RY*( 19) O 21 0.00000 3.51021 330. RY*( 20) O 21 0.00000 6.79269 331. RY*( 21) O 21 0.00000 4.93383 332. RY*( 22) O 21 0.00000 6.69026 333. RY*( 1) H 22 0.00070 1.91405 334. RY*( 2) H 22 0.00060 1.82521 335. RY*( 3) H 22 0.00018 2.60157 336. RY*( 4) H 22 0.00006 2.51847 337. RY*( 5) H 22 0.00003 1.96812 338. BD*( 1) C 1 - C 2 0.05488 0.36449 339. BD*( 1) C 1 - H 18 0.00591 0.38411 340. BD*( 1) C 1 - H 19 0.00591 0.38411 341. BD*( 1) C 1 - H 20 0.00618 0.37815 342. BD*( 1) C 2 - N 3 0.07926 0.44098 343. BD*( 1) C 2 - O 21 0.01408 0.60899 344. BD*( 2) C 2 - O 21 0.27934 0.00679 339(v),340(v),312(g),71(g) 65(g) 345. BD*( 1) N 3 - C 4 0.03166 0.40600 346. BD*( 1) N 3 - H 22 0.01537 0.39560 347. BD*( 1) C 4 - C 5 0.02215 0.56261 348. BD*( 2) C 4 - C 5 0.37746 0.03037 358(v),353(v),131(g),114(g) 86(v),136(g),344(r) 349. BD*( 1) C 4 - C 9 0.02919 0.55577 350. BD*( 1) C 5 - C 6 0.01529 0.58543 351. BD*( 1) C 5 - H 17 0.01519 0.46713 352. BD*( 1) C 6 - C 7 0.01638 0.58302 353. BD*( 2) C 6 - C 7 0.34180 0.03577 358(v),348(v),175(g),153(g) 192(g),170(g) 354. BD*( 1) C 6 - H 16 0.01392 0.44177 355. BD*( 1) C 7 - C 8 0.01578 0.57830 356. BD*( 1) C 7 - H 15 0.01400 0.43806 357. BD*( 1) C 8 - C 9 0.02046 0.58009 358. BD*( 2) C 8 - C 9 0.35437 0.03326 353(v),348(v),197(g),362(v) 363(v) 359. BD*( 1) C 8 - H 14 0.01435 0.43230 360. BD*( 1) C 9 - C 10 0.01650 0.40121 361. BD*( 1) C 10 - H 11 0.00543 0.39378 362. BD*( 1) C 10 - H 12 0.01166 0.37393 363. BD*( 1) C 10 - H 13 0.01166 0.37393 ------------------------------- Total Lewis 78.05953 ( 97.5744%) Valence non-Lewis 1.78818 ( 2.2352%) Rydberg non-Lewis 0.15229 ( 0.1904%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C9H11N1O1\ANZOVINO\21-May -2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C9H11ON 2-methylacetanilide\\0,1\C\C,1,1.519300334\N,2,1.376132423,1,114.5148 454\C,3,1.412781866,2,129.7007115,1,180.,0\C,4,1.397713007,3,122.37240 73,2,0.,0\C,5,1.389661527,4,119.8878388,3,180.,0\C,6,1.388013372,5,120 .6433999,4,0.,0\C,7,1.390361212,6,119.1952084,5,0.,0\C,4,1.410299816,5 ,120.1876841,6,0.,0\C,9,1.508860924,4,121.5189185,5,180.,0\H,10,1.0897 37548,9,110.5019463,4,180.,0\H,10,1.095885178,9,112.1782258,4,-60.6302 3349,0\H,10,1.095885178,9,112.1782258,4,60.63023349,0\H,8,1.084514039, 7,119.6424755,6,180.,0\H,7,1.083112175,6,120.6588379,5,180.,0\H,6,1.08 3489441,7,120.2758039,8,180.,0\H,5,1.077986129,6,120.9466164,7,180.,0\ H,1,1.090994063,2,108.4663343,3,121.7774925,0\H,1,1.090994063,2,108.46 63343,3,-121.7774925,0\H,1,1.091251648,2,114.2240617,3,0.,0\O,2,1.2169 74425,1,121.1358896,18,-58.22250751,0\H,3,1.006046918,4,115.1402836,5, 180.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-479.7292556\RMSD=3.219 e-09\Dipole=1.3327733,0.,-0.7538138\Quadrupole=-4.0912208,-3.0729459,7 .1641667,0.,-1.3224199,0.\PG=CS [SG(C9H7N1O1),X(H4)]\\@ The archive entry for this job was punched. Sorry, no quote for you today! Job cpu time: 0 days 0 hours 9 minutes 35.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 36.5 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu May 21 15:05:35 2026.