Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199249/Gau-1656781.inp" -scrdir="/scratch/webmo-1704971/199249/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1656782. 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 14-Jan-2025 ****************************************** ---------------------------------------------------- #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; ------------------------------------------ C5H12N(+1) N-ethyl-N-methyleneethanaminium ------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 N 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 8 A10 9 D9 0 H 7 B12 8 A11 9 D10 0 C 6 B13 1 A12 2 D11 0 H 14 B14 6 A13 1 D12 0 H 14 B15 6 A14 1 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.51477 B2 1.09075 B3 1.09151 B4 1.09151 B5 1.49541 B6 1.49541 B7 1.51477 B8 1.09075 B9 1.09151 B10 1.09151 B11 1.09199 B12 1.09199 B13 1.27098 B14 1.08141 B15 1.08141 B16 1.09199 B17 1.09199 A1 107.63542 A2 112.50272 A3 112.50272 A4 115.71864 A5 113.97459 A6 115.71864 A7 107.63542 A8 112.50272 A9 112.50272 A10 111.32851 A11 111.32851 A12 123.01271 A13 120.03033 A14 120.03033 A15 111.32851 A16 111.32851 D1 117.81781 D2 -117.81781 D3 180. D4 180. D5 180. D6 180. D7 -62.18219 D8 62.18219 D9 59.79792 D10 -59.79792 D11 0. D12 0. D13 180. D14 59.79792 D15 -59.79792 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 1.514767 3 1 0 1.039492 0.000000 1.845220 4 1 0 -0.470582 0.891866 1.932516 5 1 0 -0.470582 -0.891866 1.932516 6 7 0 -1.347266 0.000000 -0.648935 7 6 0 -1.301753 0.000000 -2.143649 8 6 0 -2.645823 0.000000 -2.842215 9 1 0 -2.459655 0.000000 -3.916964 10 1 0 -3.233515 -0.891866 -2.617317 11 1 0 -3.233515 0.891866 -2.617317 12 1 0 -0.713355 0.879121 -2.414525 13 1 0 -0.713355 -0.879121 -2.414525 14 6 0 -2.433625 0.000000 0.010768 15 1 0 -2.410255 0.000000 1.091930 16 1 0 -3.382174 0.000000 -0.508569 17 1 0 0.511703 -0.879121 -0.397173 18 1 0 0.511703 0.879121 -0.397173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514767 0.000000 3 H 2.117872 1.090754 0.000000 4 H 2.179791 1.091507 1.755952 0.000000 5 H 2.179791 1.091507 1.755952 1.783732 0.000000 6 N 1.495407 2.548868 3.452162 2.868430 2.868430 7 C 2.507946 3.883113 4.625204 4.254573 4.254573 8 C 3.883113 5.097418 5.962684 5.322138 5.322138 9 H 4.625204 5.962684 6.741424 6.242456 6.242456 10 H 4.254573 5.322138 6.242456 5.613954 5.323042 11 H 4.254573 5.322138 6.242456 5.323042 5.613954 12 H 2.666769 4.089139 4.689430 4.353833 4.700223 13 H 2.666769 4.089139 4.689430 4.700223 4.353833 14 C 2.433649 2.860864 3.927818 2.888266 2.888266 15 H 2.646061 2.447063 3.531034 2.294415 2.294415 16 H 3.420197 3.941192 5.009138 3.902780 3.902780 17 H 1.091989 2.165688 2.465713 3.086864 2.528339 18 H 1.091989 2.165688 2.465713 2.528339 3.086864 6 7 8 9 10 6 N 0.000000 7 C 1.495407 0.000000 8 C 2.548868 1.514767 0.000000 9 H 3.452162 2.117872 1.090754 0.000000 10 H 2.868430 2.179791 1.091507 1.755952 0.000000 11 H 2.868430 2.179791 1.091507 1.755952 1.783732 12 H 2.071715 1.091989 2.165688 2.465713 3.086864 13 H 2.071715 1.091989 2.165688 2.465713 2.528339 14 C 1.270978 2.433649 2.860864 3.927818 2.888266 15 H 2.039744 3.420197 3.941192 5.009138 3.902780 16 H 2.039744 2.646061 2.447063 3.531034 2.294415 17 H 2.071715 2.666769 4.089139 4.689430 4.353833 18 H 2.071715 2.666769 4.089139 4.689430 4.700223 11 12 13 14 15 11 H 0.000000 12 H 2.528339 0.000000 13 H 3.086864 1.758242 0.000000 14 C 2.888266 3.100682 3.100682 0.000000 15 H 3.902780 3.993438 3.993438 1.081414 0.000000 16 H 2.294415 3.395308 3.395308 1.081414 1.872492 17 H 4.700223 2.943109 2.360186 3.100682 3.395308 18 H 4.353833 2.360186 2.943109 3.100682 3.395308 16 17 18 16 H 0.000000 17 H 3.993438 0.000000 18 H 3.993438 1.758242 0.000000 Stoichiometry C5H12N(1+) Framework group C2V[C2(NC),SGV(C4H4),X(H8)] Deg. of freedom 15 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.253973 -0.736567 2 6 0 -0.000000 2.548709 0.049675 3 1 0 -0.000000 3.370712 -0.667301 4 1 0 -0.891866 2.661521 0.668735 5 1 0 0.891866 2.661521 0.668735 6 7 0 0.000000 0.000000 0.078168 7 6 0 -0.000000 -1.253973 -0.736567 8 6 0 -0.000000 -2.548709 0.049675 9 1 0 -0.000000 -3.370712 -0.667301 10 1 0 0.891866 -2.661521 0.668735 11 1 0 -0.891866 -2.661521 0.668735 12 1 0 -0.879121 -1.180093 -1.380095 13 1 0 0.879121 -1.180093 -1.380095 14 6 0 0.000000 0.000000 1.349146 15 1 0 0.000000 0.936246 1.890349 16 1 0 -0.000000 -0.936246 1.890349 17 1 0 0.879121 1.180093 -1.380095 18 1 0 -0.879121 1.180093 -1.380095 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5788840 1.9527663 1.6566174 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 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 **** 4 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 **** 5 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 **** 6 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 **** 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 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 **** 10 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 **** 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 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 **** 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 **** There are 94 symmetry adapted cartesian basis functions of A1 symmetry. There are 34 symmetry adapted cartesian basis functions of A2 symmetry. There are 42 symmetry adapted cartesian basis functions of B1 symmetry. There are 76 symmetry adapted cartesian basis functions of B2 symmetry. There are 86 symmetry adapted basis functions of A1 symmetry. There are 34 symmetry adapted basis functions of A2 symmetry. There are 42 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.1125827625 Hartrees. NAtoms= 18 NActive= 18 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 2.15D-05 NBF= 86 34 42 72 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 86 34 42 72 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B1) Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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) = -252.335193531 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B1) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.61212 -10.44703 -10.40235 -10.40233 -10.33478 Alpha occ. eigenvalues -- -10.33478 -1.20445 -0.97023 -0.96648 -0.88795 Alpha occ. eigenvalues -- -0.81237 -0.77594 -0.73048 -0.69485 -0.68898 Alpha occ. eigenvalues -- -0.63257 -0.60407 -0.59201 -0.57040 -0.55573 Alpha occ. eigenvalues -- -0.55408 -0.54869 -0.53148 -0.52673 Alpha virt. eigenvalues -- -0.25653 -0.14780 -0.12444 -0.11255 -0.10368 Alpha virt. eigenvalues -- -0.09877 -0.09661 -0.08272 -0.07009 -0.06722 Alpha virt. eigenvalues -- -0.06662 -0.05027 -0.04619 -0.04230 -0.03560 Alpha virt. eigenvalues -- -0.03358 -0.02772 -0.01943 -0.01184 0.00037 Alpha virt. eigenvalues -- 0.01722 0.01902 0.02492 0.03046 0.03421 Alpha virt. eigenvalues -- 0.03529 0.04900 0.05774 0.06566 0.06825 Alpha virt. eigenvalues -- 0.09023 0.09274 0.09605 0.09810 0.10247 Alpha virt. eigenvalues -- 0.10305 0.12150 0.14136 0.15510 0.15974 Alpha virt. eigenvalues -- 0.18551 0.19222 0.22556 0.24958 0.25899 Alpha virt. eigenvalues -- 0.28613 0.31433 0.32052 0.32562 0.33117 Alpha virt. eigenvalues -- 0.33225 0.34972 0.37368 0.38938 0.40646 Alpha virt. eigenvalues -- 0.41429 0.42135 0.42191 0.42272 0.44615 Alpha virt. eigenvalues -- 0.44637 0.45980 0.47883 0.48129 0.48538 Alpha virt. eigenvalues -- 0.49648 0.51306 0.51705 0.54626 0.55118 Alpha virt. eigenvalues -- 0.56651 0.56942 0.58328 0.61886 0.62762 Alpha virt. eigenvalues -- 0.63315 0.64335 0.72980 0.73887 0.73963 Alpha virt. eigenvalues -- 0.75360 0.79897 0.81608 0.84314 0.84739 Alpha virt. eigenvalues -- 0.85245 0.93767 0.95909 0.97627 0.98621 Alpha virt. eigenvalues -- 0.99175 1.00515 1.00891 1.05665 1.07834 Alpha virt. eigenvalues -- 1.09579 1.12271 1.14027 1.15466 1.16291 Alpha virt. eigenvalues -- 1.21362 1.23139 1.23258 1.28424 1.29723 Alpha virt. eigenvalues -- 1.31563 1.32514 1.49293 1.49702 1.50686 Alpha virt. eigenvalues -- 1.50958 1.55531 1.55640 1.59057 1.59287 Alpha virt. eigenvalues -- 1.63483 1.67802 1.67963 1.76789 1.78730 Alpha virt. eigenvalues -- 1.84433 1.85294 1.94969 1.97104 1.99232 Alpha virt. eigenvalues -- 1.99854 2.02518 2.02749 2.04484 2.04635 Alpha virt. eigenvalues -- 2.12422 2.12829 2.14611 2.19353 2.20084 Alpha virt. eigenvalues -- 2.20441 2.22491 2.24209 2.26172 2.28145 Alpha virt. eigenvalues -- 2.30579 2.30611 2.31470 2.34858 2.45261 Alpha virt. eigenvalues -- 2.48719 2.54138 2.54830 2.55739 2.59026 Alpha virt. eigenvalues -- 2.62204 2.62495 2.64347 2.66414 2.66895 Alpha virt. eigenvalues -- 2.72207 2.75514 2.92901 2.96844 2.97031 Alpha virt. eigenvalues -- 2.99078 3.05685 3.08771 3.10107 3.12759 Alpha virt. eigenvalues -- 3.14335 3.14910 3.15112 3.19059 3.23818 Alpha virt. eigenvalues -- 3.24423 3.27285 3.30795 3.31689 3.32360 Alpha virt. eigenvalues -- 3.32989 3.37444 3.39618 3.42269 3.42741 Alpha virt. eigenvalues -- 3.45686 3.50786 3.55157 3.58127 3.66207 Alpha virt. eigenvalues -- 3.74645 3.76535 3.83796 3.97040 4.03096 Alpha virt. eigenvalues -- 4.05369 4.07666 4.07950 4.08107 4.08337 Alpha virt. eigenvalues -- 4.28006 4.29362 4.72453 4.80392 4.86468 Alpha virt. eigenvalues -- 5.00007 5.20038 5.36020 5.57189 23.69776 Alpha virt. eigenvalues -- 23.76406 23.80475 23.85952 23.94516 35.34876 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -14.61212 -10.44703 -10.40235 -10.40233 -10.33478 1 1 C 1S 0.00002 -0.00004 0.39813 0.39811 -0.00077 2 2S -0.00007 -0.00003 0.32738 0.32752 -0.00073 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00012 0.00003 -0.00037 -0.00050 0.00036 5 2PZ -0.00000 -0.00000 0.00060 0.00047 0.00015 6 3S -0.00005 -0.00031 0.01530 0.01396 0.00086 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00041 -0.00016 -0.00098 0.00013 -0.00085 9 3PZ 0.00058 -0.00013 -0.00130 -0.00101 -0.00012 10 4S 0.01026 0.00111 -0.01161 -0.00766 0.00584 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00021 0.00110 0.00125 0.00061 0.00034 13 4PZ 0.00367 0.00137 -0.00346 -0.00275 0.00151 14 5S 0.00009 -0.00498 -0.03903 -0.00483 0.02354 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00214 -0.00313 0.00056 0.00234 0.01149 17 5PZ -0.00037 -0.00081 -0.00633 -0.00046 0.00671 18 6D 0 -0.00001 -0.00017 -0.00002 0.00011 -0.00005 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00013 0.00002 -0.00006 0.00001 0.00007 21 6D+2 -0.00009 0.00005 -0.00011 0.00015 -0.00011 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00045 0.00040 -0.00043 -0.00032 0.00041 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00045 0.00031 -0.00015 0.00031 -0.00113 26 7D+2 0.00031 -0.00082 0.00217 0.00112 0.00118 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S 0.00000 -0.00002 0.00077 0.00073 0.39807 29 2S -0.00002 0.00001 0.00055 0.00058 0.32745 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY -0.00012 -0.00007 -0.00015 -0.00030 -0.00033 32 2PZ 0.00003 0.00000 -0.00012 -0.00020 -0.00013 33 3S 0.00056 -0.00030 0.00082 0.00050 0.01450 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00053 0.00057 -0.00019 0.00065 0.00079 36 3PZ -0.00019 0.00008 -0.00013 0.00044 0.00029 37 4S -0.00591 -0.00083 0.00345 0.00251 -0.00800 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00403 0.00067 0.00087 0.00016 0.00253 40 4PZ -0.00067 0.00042 -0.00031 0.00024 0.00061 41 5S -0.00201 0.00812 0.02160 0.00033 -0.03368 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00004 -0.00159 -0.00498 -0.00052 0.00651 44 5PZ 0.00043 -0.00091 -0.00150 0.00025 0.00295 45 6D 0 -0.00008 0.00004 -0.00002 0.00002 -0.00001 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00001 0.00001 0.00007 -0.00000 -0.00004 48 6D+2 -0.00000 0.00007 -0.00004 0.00002 0.00003 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00088 -0.00008 0.00015 -0.00003 0.00032 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 -0.00056 -0.00026 -0.00108 -0.00108 -0.00074 53 7D+2 -0.00001 -0.00001 0.00010 0.00056 0.00080 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 H 1S -0.00003 0.00000 -0.00008 -0.00006 0.00012 56 2S -0.00097 -0.00037 -0.00125 -0.00093 -0.00260 57 3S -0.00074 -0.00012 -0.00125 -0.00029 0.00239 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 4PY 0.00024 0.00008 0.00011 0.00008 0.00111 60 4PZ -0.00002 -0.00012 -0.00019 -0.00021 -0.00103 61 4 H 1S -0.00006 0.00006 -0.00005 -0.00003 0.00014 62 2S 0.00114 -0.00034 -0.00012 -0.00071 -0.00244 63 3S -0.00020 -0.00061 -0.00188 -0.00014 0.00353 64 4PX 0.00003 -0.00007 -0.00007 -0.00014 -0.00121 65 4PY -0.00005 0.00015 0.00004 0.00001 0.00004 66 4PZ -0.00014 0.00002 0.00001 0.00011 0.00083 67 5 H 1S -0.00006 0.00006 -0.00005 -0.00003 0.00014 68 2S 0.00114 -0.00034 -0.00012 -0.00071 -0.00244 69 3S -0.00020 -0.00061 -0.00188 -0.00014 0.00353 70 4PX -0.00003 0.00007 0.00007 0.00014 0.00121 71 4PY -0.00005 0.00015 0.00004 0.00001 0.00004 72 4PZ -0.00014 0.00002 0.00001 0.00011 0.00083 73 6 N 1S 0.55737 -0.00011 0.00000 -0.00003 0.00000 74 2S 0.46567 -0.00009 0.00000 -0.00013 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00028 0.00000 0.00007 77 2PZ -0.00006 0.00071 0.00000 -0.00029 0.00000 78 3S 0.01757 0.00188 0.00000 0.00130 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00007 0.00000 -0.00020 81 3PZ 0.00110 -0.00210 0.00000 0.00049 0.00000 82 4S -0.02195 -0.01448 0.00000 0.00096 0.00000 83 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PY 0.00000 0.00000 0.00067 0.00000 -0.00415 85 4PZ -0.00068 -0.00915 0.00000 0.00056 0.00000 86 5S -0.00125 0.00842 0.00000 0.01053 0.00000 87 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 5PY 0.00000 0.00000 0.01571 0.00000 -0.00199 89 5PZ -0.00596 0.00750 0.00000 -0.00584 0.00000 90 6D 0 0.00028 0.00015 0.00000 -0.00002 0.00000 91 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 6D-1 0.00000 0.00000 -0.00056 0.00000 -0.00006 93 6D+2 -0.00041 -0.00010 0.00000 -0.00023 0.00000 94 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 95 7D 0 0.00057 -0.00410 0.00000 0.00035 0.00000 96 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 97 7D-1 0.00000 0.00000 0.00282 0.00000 0.00022 98 7D+2 0.00163 0.00062 0.00000 0.00114 0.00000 99 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 100 7 C 1S 0.00002 -0.00004 -0.39813 0.39811 0.00077 101 2S -0.00007 -0.00003 -0.32738 0.32752 0.00073 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00012 -0.00003 -0.00037 0.00050 0.00036 104 2PZ -0.00000 -0.00000 -0.00060 0.00047 -0.00015 105 3S -0.00005 -0.00031 -0.01530 0.01396 -0.00086 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00041 0.00016 -0.00098 -0.00013 -0.00085 108 3PZ 0.00058 -0.00013 0.00130 -0.00101 0.00012 109 4S 0.01026 0.00111 0.01161 -0.00766 -0.00584 110 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4PY -0.00021 -0.00110 0.00125 -0.00061 0.00034 112 4PZ 0.00367 0.00137 0.00346 -0.00275 -0.00151 113 5S 0.00009 -0.00498 0.03903 -0.00483 -0.02354 114 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 5PY -0.00214 0.00313 0.00056 -0.00234 0.01149 116 5PZ -0.00037 -0.00081 0.00633 -0.00046 -0.00671 117 6D 0 -0.00001 -0.00017 0.00002 0.00011 0.00005 118 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 119 6D-1 0.00013 -0.00002 -0.00006 -0.00001 0.00007 120 6D+2 -0.00009 0.00005 0.00011 0.00015 0.00011 121 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 122 7D 0 0.00045 0.00040 0.00043 -0.00032 -0.00041 123 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 124 7D-1 -0.00045 -0.00031 -0.00015 -0.00031 -0.00113 125 7D+2 0.00031 -0.00082 -0.00217 0.00112 -0.00118 126 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 127 8 C 1S 0.00000 -0.00002 -0.00077 0.00073 -0.39807 128 2S -0.00002 0.00001 -0.00055 0.00058 -0.32745 129 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PY 0.00012 0.00007 -0.00015 0.00030 -0.00033 131 2PZ 0.00003 0.00000 0.00012 -0.00020 0.00013 132 3S 0.00056 -0.00030 -0.00082 0.00050 -0.01450 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY -0.00053 -0.00057 -0.00019 -0.00065 0.00079 135 3PZ -0.00019 0.00008 0.00013 0.00044 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0.31250 39 4PY 0.27401 40 4PZ 0.31571 41 5S 0.21132 42 5PX -0.00116 43 5PY -0.00392 44 5PZ 0.00411 45 6D 0 0.00037 46 6D+1 0.00364 47 6D-1 0.00371 48 6D+2 0.00365 49 6D-2 0.00058 50 7D 0 0.00503 51 7D+1 0.01309 52 7D-1 0.00925 53 7D+2 0.00662 54 7D-2 0.00823 55 3 H 1S 0.27499 56 2S 0.47844 57 3S 0.04341 58 4PX 0.00539 59 4PY 0.01173 60 4PZ 0.00879 61 4 H 1S 0.27755 62 2S 0.48633 63 3S 0.05572 64 4PX 0.01188 65 4PY 0.00468 66 4PZ 0.00838 67 5 H 1S 0.27755 68 2S 0.48633 69 3S 0.05572 70 4PX 0.01188 71 4PY 0.00468 72 4PZ 0.00838 73 6 N 1S 1.09469 74 2S 0.89625 75 2PX 0.25063 76 2PY 0.26274 77 2PZ 0.27608 78 3S 0.88370 79 3PX 0.56715 80 3PY 0.61329 81 3PZ 0.61100 82 4S 0.61244 83 4PX 0.42502 84 4PY 0.29715 85 4PZ 0.18149 86 5S -0.10574 87 5PX -0.01449 88 5PY -0.04130 89 5PZ -0.06564 90 6D 0 0.00308 91 6D+1 0.00133 92 6D-1 0.00224 93 6D+2 0.00071 94 6D-2 0.00045 95 7D 0 0.01297 96 7D+1 0.02649 97 7D-1 0.03334 98 7D+2 0.01082 99 7D-2 0.01143 100 7 C 1S 1.10332 101 2S 0.88526 102 2PX 0.23952 103 2PY 0.18871 104 2PZ 0.21186 105 3S 0.76152 106 3PX 0.52529 107 3PY 0.45861 108 3PZ 0.48730 109 4S 0.39302 110 4PX 0.29517 111 4PY 0.18232 112 4PZ 0.24068 113 5S -0.02774 114 5PX 0.01707 115 5PY -0.05085 116 5PZ -0.01869 117 6D 0 0.00085 118 6D+1 0.00433 119 6D-1 0.00532 120 6D+2 0.00510 121 6D-2 0.00134 122 7D 0 0.01542 123 7D+1 0.01707 124 7D-1 0.02633 125 7D+2 0.02263 126 7D-2 0.02441 127 8 C 1S 1.10310 128 2S 0.88548 129 2PX 0.22814 130 2PY 0.21147 131 2PZ 0.22448 132 3S 0.74087 133 3PX 0.50172 134 3PY 0.48778 135 3PZ 0.49801 136 4S 0.48357 137 4PX 0.31250 138 4PY 0.27401 139 4PZ 0.31571 140 5S 0.21132 141 5PX -0.00116 142 5PY -0.00392 143 5PZ 0.00411 144 6D 0 0.00037 145 6D+1 0.00364 146 6D-1 0.00371 147 6D+2 0.00365 148 6D-2 0.00058 149 7D 0 0.00503 150 7D+1 0.01309 151 7D-1 0.00925 152 7D+2 0.00662 153 7D-2 0.00823 154 9 H 1S 0.27499 155 2S 0.47844 156 3S 0.04341 157 4PX 0.00539 158 4PY 0.01173 159 4PZ 0.00879 160 10 H 1S 0.27755 161 2S 0.48633 162 3S 0.05572 163 4PX 0.01188 164 4PY 0.00468 165 4PZ 0.00838 166 11 H 1S 0.27755 167 2S 0.48633 168 3S 0.05572 169 4PX 0.01188 170 4PY 0.00468 171 4PZ 0.00838 172 12 H 1S 0.27768 173 2S 0.48853 174 3S 0.04304 175 4PX 0.01221 176 4PY 0.00315 177 4PZ 0.00915 178 13 H 1S 0.27768 179 2S 0.48853 180 3S 0.04304 181 4PX 0.01221 182 4PY 0.00315 183 4PZ 0.00915 184 14 C 1S 1.10344 185 2S 0.88485 186 2PX 0.14295 187 2PY 0.25853 188 2PZ 0.24295 189 3S 0.79722 190 3PX 0.34047 191 3PY 0.54286 192 3PZ 0.49942 193 4S 0.49390 194 4PX 0.24474 195 4PY 0.26628 196 4PZ 0.11314 197 5S 0.04801 198 5PX 0.00957 199 5PY 0.00255 200 5PZ -0.00171 201 6D 0 0.00805 202 6D+1 0.00370 203 6D-1 0.00574 204 6D+2 0.00167 205 6D-2 0.00001 206 7D 0 0.00866 207 7D+1 0.01786 208 7D-1 0.02808 209 7D+2 0.00307 210 7D-2 0.00097 211 15 H 1S 0.27464 212 2S 0.47990 213 3S 0.03493 214 4PX 0.00416 215 4PY 0.01596 216 4PZ 0.00735 217 16 H 1S 0.27464 218 2S 0.47990 219 3S 0.03493 220 4PX 0.00416 221 4PY 0.01596 222 4PZ 0.00735 223 17 H 1S 0.27768 224 2S 0.48853 225 3S 0.04304 226 4PX 0.01221 227 4PY 0.00315 228 4PZ 0.00915 229 18 H 1S 0.27768 230 2S 0.48853 231 3S 0.04304 232 4PX 0.01221 233 4PY 0.00315 234 4PZ 0.00915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022522 0.150075 0.002337 -0.054951 -0.054951 0.322148 2 C 0.150075 5.316320 0.368268 0.430375 0.430375 -0.063948 3 H 0.002337 0.368268 0.485306 -0.017471 -0.017471 0.005367 4 H -0.054951 0.430375 -0.017471 0.523586 -0.036645 0.001439 5 H -0.054951 0.430375 -0.017471 -0.036645 0.523586 0.001439 6 N 0.322148 -0.063948 0.005367 0.001439 0.001439 6.115441 7 C -0.138413 0.002312 0.002908 0.000936 0.000936 0.322148 8 C 0.002312 -0.043227 0.000595 -0.000227 -0.000227 -0.063948 9 H 0.002908 0.000595 -0.000000 -0.000000 -0.000000 0.005367 10 H 0.000936 -0.000227 -0.000000 0.000007 -0.000004 0.001439 11 H 0.000936 -0.000227 -0.000000 -0.000004 0.000007 0.001439 12 H 0.003650 -0.000573 -0.000017 0.000081 0.000017 -0.029869 13 H 0.003650 -0.000573 -0.000017 0.000017 0.000081 -0.029869 14 C -0.044556 -0.009918 -0.000306 -0.002490 -0.002490 0.386323 15 H -0.013363 0.007052 -0.000060 0.000909 0.000909 -0.033933 16 H 0.002595 0.001198 -0.000012 0.000040 0.000040 -0.033933 17 H 0.403672 -0.028240 -0.003343 0.006214 -0.007273 -0.029869 18 H 0.403672 -0.028240 -0.003343 -0.007273 0.006214 -0.029869 7 8 9 10 11 12 1 C -0.138413 0.002312 0.002908 0.000936 0.000936 0.003650 2 C 0.002312 -0.043227 0.000595 -0.000227 -0.000227 -0.000573 3 H 0.002908 0.000595 -0.000000 -0.000000 -0.000000 -0.000017 4 H 0.000936 -0.000227 -0.000000 0.000007 -0.000004 0.000081 5 H 0.000936 -0.000227 -0.000000 -0.000004 0.000007 0.000017 6 N 0.322148 -0.063948 0.005367 0.001439 0.001439 -0.029869 7 C 5.022522 0.150075 0.002337 -0.054951 -0.054951 0.403672 8 C 0.150075 5.316320 0.368268 0.430375 0.430375 -0.028240 9 H 0.002337 0.368268 0.485306 -0.017471 -0.017471 -0.003343 10 H -0.054951 0.430375 -0.017471 0.523586 -0.036645 0.006214 11 H -0.054951 0.430375 -0.017471 -0.036645 0.523586 -0.007273 12 H 0.403672 -0.028240 -0.003343 0.006214 -0.007273 0.522144 13 H 0.403672 -0.028240 -0.003343 -0.007273 0.006214 -0.034359 14 C -0.044556 -0.009918 -0.000306 -0.002490 -0.002490 -0.002781 15 H 0.002595 0.001198 -0.000012 0.000040 0.000040 -0.000169 16 H -0.013363 0.007052 -0.000060 0.000909 0.000909 0.000363 17 H 0.003650 -0.000573 -0.000017 0.000081 0.000017 -0.001076 18 H 0.003650 -0.000573 -0.000017 0.000017 0.000081 0.005323 13 14 15 16 17 18 1 C 0.003650 -0.044556 -0.013363 0.002595 0.403672 0.403672 2 C -0.000573 -0.009918 0.007052 0.001198 -0.028240 -0.028240 3 H -0.000017 -0.000306 -0.000060 -0.000012 -0.003343 -0.003343 4 H 0.000017 -0.002490 0.000909 0.000040 0.006214 -0.007273 5 H 0.000081 -0.002490 0.000909 0.000040 -0.007273 0.006214 6 N -0.029869 0.386323 -0.033933 -0.033933 -0.029869 -0.029869 7 C 0.403672 -0.044556 0.002595 -0.013363 0.003650 0.003650 8 C -0.028240 -0.009918 0.001198 0.007052 -0.000573 -0.000573 9 H -0.003343 -0.000306 -0.000012 -0.000060 -0.000017 -0.000017 10 H -0.007273 -0.002490 0.000040 0.000909 0.000081 0.000017 11 H 0.006214 -0.002490 0.000040 0.000909 0.000017 0.000081 12 H -0.034359 -0.002781 -0.000169 0.000363 -0.001076 0.005323 13 H 0.522144 -0.002781 -0.000169 0.000363 0.005323 -0.001076 14 C -0.002781 4.974019 0.418644 0.418644 -0.002781 -0.002781 15 H -0.000169 0.418644 0.452661 -0.020133 0.000363 0.000363 16 H 0.000363 0.418644 -0.020133 0.452661 -0.000169 -0.000169 17 H 0.005323 -0.002781 0.000363 -0.000169 0.522144 -0.034359 18 H -0.001076 -0.002781 0.000363 -0.000169 -0.034359 0.522144 Mulliken charges: 1 1 C -0.015179 2 C -0.531396 3 H 0.177259 4 H 0.155461 5 H 0.155461 6 N 0.152691 7 C -0.015179 8 C -0.531396 9 H 0.177259 10 H 0.155461 11 H 0.155461 12 H 0.166237 13 H 0.166237 14 C -0.066984 15 H 0.183066 16 H 0.183066 17 H 0.166237 18 H 0.166237 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.317295 2 C -0.043215 6 N 0.152691 7 C 0.317295 8 C -0.043215 14 C 0.299148 Electronic spatial extent (au): = 766.3647 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6765 Tot= 0.6765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1439 YY= -22.4483 ZZ= -28.7295 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0366 YY= 6.6589 ZZ= 0.3777 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 7.0098 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4468 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.6600 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.8890 YYYY= -649.0867 ZZZZ= -168.6887 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -133.0219 XXZZ= -37.6118 YYZZ= -142.2814 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.531125827625D+02 E-N=-1.080983893134D+03 KE= 2.511451961949D+02 Symmetry A1 KE= 1.603500698158D+02 Symmetry A2 KE= 4.210544937359D+00 Symmetry B1 KE= 6.979900499969D+00 Symmetry B2 KE= 7.960468094180D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.612118 22.051292 2 (A1)--O -10.447031 15.952245 3 (B2)--O -10.402351 15.956422 4 (A1)--O -10.402331 15.958203 5 (B2)--O -10.334776 15.954406 6 (A1)--O -10.334775 15.954490 7 (A1)--O -1.204450 1.978729 8 (B2)--O -0.970232 1.408727 9 (A1)--O -0.966477 1.590639 10 (A1)--O -0.887945 1.425366 11 (B2)--O -0.812371 1.478131 12 (A1)--O -0.775940 1.399978 13 (B2)--O -0.730479 1.144543 14 (B1)--O -0.694848 1.053431 15 (A1)--O -0.688983 1.499928 16 (A2)--O -0.632575 0.984772 17 (B2)--O -0.604066 1.291110 18 (A1)--O -0.592009 1.198878 19 (B1)--O -0.570400 1.225493 20 (B2)--O -0.555733 1.300946 21 (A1)--O -0.554077 1.165287 22 (B2)--O -0.548691 1.268057 23 (A2)--O -0.531479 1.120500 24 (B1)--O -0.526732 1.211026 25 (B1)--V -0.256534 1.565748 26 (A1)--V -0.147803 0.448113 27 (A1)--V -0.124438 0.518361 28 (B2)--V -0.112555 0.434150 29 (B1)--V -0.103675 0.428905 30 (B2)--V -0.098767 0.655006 31 (A1)--V -0.096612 0.433963 32 (A1)--V -0.082721 0.418878 33 (A2)--V -0.070093 0.351284 34 (A1)--V -0.067221 1.414676 35 (B1)--V -0.066618 0.422965 36 (B2)--V -0.050270 0.394109 37 (B2)--V -0.046185 0.604267 38 (A1)--V -0.042303 0.538608 39 (B2)--V -0.035602 0.790291 40 (A1)--V -0.033576 0.389633 41 (B1)--V -0.027724 0.258392 42 (A2)--V -0.019428 0.587007 43 (A1)--V -0.011836 0.549252 44 (B1)--V 0.000374 0.693539 45 (A1)--V 0.017220 0.775290 46 (B2)--V 0.019015 0.781998 47 (A2)--V 0.024924 0.538916 48 (A1)--V 0.030457 1.283049 49 (A2)--V 0.034208 0.703252 50 (B1)--V 0.035291 0.600604 51 (B2)--V 0.048996 0.729614 52 (A1)--V 0.057738 0.793325 53 (A1)--V 0.065663 0.642229 54 (B2)--V 0.068254 0.662271 55 (B1)--V 0.090232 0.699293 56 (B2)--V 0.092738 1.094687 57 (A1)--V 0.096049 0.762595 58 (B2)--V 0.098102 0.542458 59 (A1)--V 0.102474 0.774975 60 (B2)--V 0.103051 0.748652 61 (B2)--V 0.121505 1.007050 62 (A1)--V 0.141362 0.766067 63 (A1)--V 0.155099 0.872113 64 (B2)--V 0.159737 1.128427 65 (A1)--V 0.185512 0.929064 66 (B2)--V 0.192222 0.894311 67 (A2)--V 0.225559 0.822363 68 (B1)--V 0.249585 0.890542 69 (A1)--V 0.258986 1.404843 70 (A1)--V 0.286127 1.052259 71 (B2)--V 0.314331 1.194477 72 (A2)--V 0.320517 0.984331 73 (B2)--V 0.325616 1.351759 74 (B1)--V 0.331169 1.102808 75 (A1)--V 0.332254 1.270766 76 (A1)--V 0.349722 1.490218 77 (B1)--V 0.373680 1.395228 78 (B2)--V 0.389382 1.527383 79 (A2)--V 0.406465 1.504323 80 (B2)--V 0.414289 1.099556 81 (A1)--V 0.421350 2.009387 82 (A2)--V 0.421910 1.396454 83 (B1)--V 0.422721 1.474384 84 (B1)--V 0.446151 1.617103 85 (B2)--V 0.446374 1.886015 86 (A1)--V 0.459801 1.878426 87 (A2)--V 0.478831 1.443303 88 (A1)--V 0.481289 1.408278 89 (B1)--V 0.485382 1.578530 90 (B2)--V 0.496479 1.512759 91 (B2)--V 0.513055 1.742767 92 (A1)--V 0.517047 1.970576 93 (A1)--V 0.546257 1.671787 94 (B2)--V 0.551180 1.664963 95 (A2)--V 0.566507 1.486877 96 (A1)--V 0.569425 1.717065 97 (B2)--V 0.583278 1.690458 98 (A1)--V 0.618860 1.939605 99 (B2)--V 0.627625 1.455042 100 (B1)--V 0.633145 2.008436 101 (A1)--V 0.643354 1.781537 102 (B1)--V 0.729796 1.457102 103 (B2)--V 0.738874 1.694689 104 (A1)--V 0.739631 1.836304 105 (A2)--V 0.753596 1.482414 106 (A1)--V 0.798972 2.039667 107 (B2)--V 0.816080 1.851064 108 (B1)--V 0.843137 1.558929 109 (B2)--V 0.847393 1.767523 110 (A1)--V 0.852451 1.918158 111 (A1)--V 0.937671 1.947384 112 (B1)--V 0.959093 1.743675 113 (A2)--V 0.976273 1.834013 114 (B2)--V 0.986207 1.870580 115 (A2)--V 0.991753 1.775612 116 (A1)--V 1.005149 2.357581 117 (B2)--V 1.008914 2.027335 118 (B1)--V 1.056653 1.866980 119 (A1)--V 1.078336 2.229808 120 (B2)--V 1.095793 2.201243 121 (A1)--V 1.122707 2.189760 122 (A1)--V 1.140273 2.316176 123 (B2)--V 1.154661 2.345645 124 (A2)--V 1.162915 2.095612 125 (A1)--V 1.213621 2.879053 126 (B2)--V 1.231386 2.648527 127 (A1)--V 1.232584 2.437200 128 (B1)--V 1.284237 2.237032 129 (A2)--V 1.297226 2.099632 130 (B2)--V 1.315633 2.509225 131 (B1)--V 1.325143 2.330444 132 (B1)--V 1.492928 2.344840 133 (B2)--V 1.497022 2.840784 134 (A2)--V 1.506860 2.480194 135 (B1)--V 1.509582 2.372694 136 (A2)--V 1.555314 2.400653 137 (A1)--V 1.556398 3.235690 138 (A1)--V 1.590569 2.654893 139 (B1)--V 1.592874 2.469505 140 (B2)--V 1.634833 2.576712 141 (A1)--V 1.678021 2.910921 142 (A2)--V 1.679628 2.539916 143 (B2)--V 1.767895 2.760623 144 (A1)--V 1.787295 3.086284 145 (B2)--V 1.844330 2.983616 146 (A1)--V 1.852939 2.966507 147 (A2)--V 1.949691 3.683223 148 (B1)--V 1.971038 3.688177 149 (A1)--V 1.992320 3.770471 150 (B1)--V 1.998541 3.833271 151 (B2)--V 2.025177 3.812269 152 (A2)--V 2.027494 3.842428 153 (B2)--V 2.044841 3.410617 154 (A1)--V 2.046346 3.386574 155 (B2)--V 2.124220 3.759300 156 (A1)--V 2.128294 3.923431 157 (B1)--V 2.146114 3.577100 158 (A1)--V 2.193530 4.101172 159 (B2)--V 2.200840 4.196410 160 (A1)--V 2.204410 3.289006 161 (A2)--V 2.224911 3.333403 162 (B2)--V 2.242088 3.667053 163 (A1)--V 2.261715 3.765061 164 (B2)--V 2.281450 3.615327 165 (A2)--V 2.305789 3.269857 166 (B1)--V 2.306107 3.333622 167 (A1)--V 2.314699 3.708116 168 (B2)--V 2.348583 3.985525 169 (B1)--V 2.452611 4.002711 170 (A2)--V 2.487195 4.051565 171 (B2)--V 2.541383 4.069932 172 (B1)--V 2.548303 5.417836 173 (A1)--V 2.557392 4.087588 174 (A2)--V 2.590262 4.243371 175 (A1)--V 2.622035 4.404115 176 (B2)--V 2.624947 4.324139 177 (A1)--V 2.643467 4.528383 178 (B1)--V 2.664136 4.991574 179 (B2)--V 2.668946 5.058615 180 (A1)--V 2.722066 4.853184 181 (B2)--V 2.755145 4.758607 182 (B1)--V 2.929006 5.396328 183 (A1)--V 2.968438 5.674861 184 (B2)--V 2.970308 5.738463 185 (A2)--V 2.990782 5.167709 186 (B1)--V 3.056848 5.981040 187 (A1)--V 3.087708 6.129827 188 (A2)--V 3.101068 5.724227 189 (B2)--V 3.127586 5.652824 190 (A1)--V 3.143352 5.433013 191 (A2)--V 3.149102 5.921879 192 (B2)--V 3.151125 6.374125 193 (A1)--V 3.190593 5.885143 194 (B1)--V 3.238177 5.116174 195 (A2)--V 3.244232 5.056815 196 (B2)--V 3.272845 5.378185 197 (A1)--V 3.307950 5.453762 198 (B2)--V 3.316887 6.005378 199 (B1)--V 3.323602 5.701271 200 (A1)--V 3.329887 5.980200 201 (B1)--V 3.374443 5.446003 202 (A1)--V 3.396184 5.760844 203 (B2)--V 3.422687 5.734066 204 (A2)--V 3.427410 5.312779 205 (B2)--V 3.456858 6.088891 206 (A1)--V 3.507862 6.483629 207 (A1)--V 3.551567 5.691070 208 (B2)--V 3.581270 6.232424 209 (A1)--V 3.662075 6.268411 210 (B1)--V 3.746449 8.416606 211 (A1)--V 3.765352 6.920234 212 (B2)--V 3.837962 6.120070 213 (B2)--V 3.970398 6.348794 214 (A2)--V 4.030963 6.172280 215 (B1)--V 4.053692 6.261983 216 (A2)--V 4.076664 6.368832 217 (B2)--V 4.079499 6.271689 218 (A1)--V 4.081074 6.294188 219 (B1)--V 4.083369 6.559574 220 (A1)--V 4.280058 7.110975 221 (B2)--V 4.293621 7.210114 222 (B2)--V 4.724532 9.029079 223 (A1)--V 4.803919 8.421224 224 (A2)--V 4.864678 7.534134 225 (B1)--V 5.000065 7.704686 226 (A1)--V 5.200378 8.630990 227 (A1)--V 5.360195 8.531530 228 (B2)--V 5.571885 8.436994 229 (A1)--V 23.697757 60.314419 230 (B2)--V 23.764057 60.328357 231 (A1)--V 23.804750 60.406575 232 (A1)--V 23.859518 60.417284 233 (B2)--V 23.945159 60.456789 234 (A1)--V 35.348756 89.012306 Total kinetic energy from orbitals= 2.511451961949D+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: C5H12N(+1) N-ethyl-N-methyleneethanaminium Storage needed: 165492 in NPA, 220077 in NBO ( 104855800 available) GSVD: LWork= 21996 too small for GESVD, short by 42390 words or 42390 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99925 -10.26862 2 C 1 S Val( 2S) 1.02715 -0.43745 3 C 1 S Ryd( 4S) 0.00184 0.84886 4 C 1 S Ryd( 3S) 0.00044 0.77491 5 C 1 S Ryd( 5S) 0.00000 22.82179 6 C 1 px Val( 2p) 1.21594 -0.29723 7 C 1 px Ryd( 4p) 0.00188 0.49393 8 C 1 px Ryd( 3p) 0.00020 0.42337 9 C 1 px Ryd( 5p) 0.00005 2.72207 10 C 1 py Val( 2p) 0.87634 -0.26634 11 C 1 py Ryd( 4p) 0.00241 0.62783 12 C 1 py Ryd( 3p) 0.00065 0.62490 13 C 1 py Ryd( 5p) 0.00015 2.59099 14 C 1 pz Val( 2p) 1.04529 -0.29216 15 C 1 pz Ryd( 4p) 0.00257 0.44768 16 C 1 pz Ryd( 3p) 0.00023 0.42130 17 C 1 pz Ryd( 5p) 0.00006 2.68517 18 C 1 dxy Ryd( 3d) 0.00041 1.38205 19 C 1 dxy Ryd( 4d) 0.00022 2.52830 20 C 1 dxz Ryd( 3d) 0.00191 1.56967 21 C 1 dxz Ryd( 4d) 0.00002 2.99435 22 C 1 dyz Ryd( 3d) 0.00158 1.72267 23 C 1 dyz Ryd( 4d) 0.00009 3.22447 24 C 1 dx2y2 Ryd( 3d) 0.00185 1.66971 25 C 1 dx2y2 Ryd( 4d) 0.00011 3.15943 26 C 1 dz2 Ryd( 3d) 0.00015 1.50940 27 C 1 dz2 Ryd( 4d) 0.00038 2.84850 28 C 2 S Cor( 1S) 1.99935 -10.19377 29 C 2 S Val( 2S) 1.09588 -0.42963 30 C 2 S Ryd( 3S) 0.00091 0.64369 31 C 2 S Ryd( 4S) 0.00016 0.66833 32 C 2 S Ryd( 5S) 0.00000 23.11762 33 C 2 px Val( 2p) 1.22017 -0.26456 34 C 2 px Ryd( 4p) 0.00098 0.39699 35 C 2 px Ryd( 3p) 0.00006 0.13909 36 C 2 px Ryd( 5p) 0.00002 2.99943 37 C 2 py Val( 2p) 1.09655 -0.26496 38 C 2 py Ryd( 4p) 0.00216 0.46953 39 C 2 py Ryd( 3p) 0.00031 0.13617 40 C 2 py Ryd( 5p) 0.00008 2.97500 41 C 2 pz Val( 2p) 1.19076 -0.26742 42 C 2 pz Ryd( 4p) 0.00185 0.44323 43 C 2 pz Ryd( 3p) 0.00012 0.16002 44 C 2 pz Ryd( 5p) 0.00006 3.05959 45 C 2 dxy Ryd( 3d) 0.00010 1.33436 46 C 2 dxy Ryd( 4d) 0.00016 2.60520 47 C 2 dxz Ryd( 3d) 0.00184 1.60029 48 C 2 dxz Ryd( 4d) 0.00003 2.93285 49 C 2 dyz Ryd( 3d) 0.00127 1.68484 50 C 2 dyz Ryd( 4d) 0.00005 2.98567 51 C 2 dx2y2 Ryd( 3d) 0.00173 1.66928 52 C 2 dx2y2 Ryd( 4d) 0.00005 2.98862 53 C 2 dz2 Ryd( 3d) 0.00028 1.36468 54 C 2 dz2 Ryd( 4d) 0.00004 2.63039 55 H 3 S Val( 1S) 0.74534 -0.10588 56 H 3 S Ryd( 2S) 0.00032 0.75972 57 H 3 S Ryd( 3S) 0.00008 1.73357 58 H 3 px Ryd( 2p) 0.00012 1.78843 59 H 3 py Ryd( 2p) 0.00020 2.38008 60 H 3 pz Ryd( 2p) 0.00015 2.22343 61 H 4 S Val( 1S) 0.77892 -0.12519 62 H 4 S Ryd( 2S) 0.00067 0.52823 63 H 4 S Ryd( 3S) 0.00011 1.99033 64 H 4 px Ryd( 2p) 0.00021 2.38499 65 H 4 py Ryd( 2p) 0.00012 1.95182 66 H 4 pz Ryd( 2p) 0.00014 2.10233 67 H 5 S Val( 1S) 0.77892 -0.12519 68 H 5 S Ryd( 2S) 0.00067 0.52823 69 H 5 S Ryd( 3S) 0.00011 1.99033 70 H 5 px Ryd( 2p) 0.00021 2.38499 71 H 5 py Ryd( 2p) 0.00012 1.95182 72 H 5 pz Ryd( 2p) 0.00014 2.10233 73 N 6 S Cor( 1S) 1.99929 -14.43397 74 N 6 S Val( 2S) 1.23728 -0.76795 75 N 6 S Ryd( 4S) 0.00150 1.45043 76 N 6 S Ryd( 3S) 0.00017 0.82529 77 N 6 S Ryd( 5S) 0.00000 34.74964 78 N 6 px Val( 2p) 1.34274 -0.47743 79 N 6 px Ryd( 3p) 0.00146 0.53306 80 N 6 px Ryd( 4p) 0.00029 0.67327 81 N 6 px Ryd( 5p) 0.00001 3.23838 82 N 6 py Val( 2p) 1.33584 -0.47594 83 N 6 py Ryd( 4p) 0.00324 1.00847 84 N 6 py Ryd( 3p) 0.00041 0.85649 85 N 6 py Ryd( 5p) 0.00007 3.47810 86 N 6 pz Val( 2p) 1.33973 -0.50818 87 N 6 pz Ryd( 4p) 0.00231 1.06695 88 N 6 pz Ryd( 3p) 0.00037 0.80033 89 N 6 pz Ryd( 5p) 0.00009 3.86465 90 N 6 dxy Ryd( 3d) 0.00010 1.44112 91 N 6 dxy Ryd( 4d) 0.00007 4.43416 92 N 6 dxz Ryd( 3d) 0.00127 1.46335 93 N 6 dxz Ryd( 4d) 0.00003 4.54956 94 N 6 dyz Ryd( 3d) 0.00057 1.70356 95 N 6 dyz Ryd( 4d) 0.00038 4.99561 96 N 6 dx2y2 Ryd( 3d) 0.00135 1.57608 97 N 6 dx2y2 Ryd( 4d) 0.00007 4.59222 98 N 6 dz2 Ryd( 3d) 0.00174 2.01072 99 N 6 dz2 Ryd( 4d) 0.00024 4.88939 100 C 7 S Cor( 1S) 1.99925 -10.26862 101 C 7 S Val( 2S) 1.02715 -0.43745 102 C 7 S Ryd( 4S) 0.00184 0.84886 103 C 7 S Ryd( 3S) 0.00044 0.77491 104 C 7 S Ryd( 5S) 0.00000 22.82179 105 C 7 px Val( 2p) 1.21594 -0.29723 106 C 7 px Ryd( 4p) 0.00188 0.49393 107 C 7 px Ryd( 3p) 0.00020 0.42337 108 C 7 px Ryd( 5p) 0.00005 2.72207 109 C 7 py Val( 2p) 0.87634 -0.26634 110 C 7 py Ryd( 4p) 0.00241 0.62783 111 C 7 py Ryd( 3p) 0.00065 0.62490 112 C 7 py Ryd( 5p) 0.00015 2.59099 113 C 7 pz Val( 2p) 1.04529 -0.29216 114 C 7 pz Ryd( 4p) 0.00257 0.44768 115 C 7 pz Ryd( 3p) 0.00023 0.42130 116 C 7 pz Ryd( 5p) 0.00006 2.68517 117 C 7 dxy Ryd( 3d) 0.00041 1.38205 118 C 7 dxy Ryd( 4d) 0.00022 2.52830 119 C 7 dxz Ryd( 3d) 0.00191 1.56967 120 C 7 dxz Ryd( 4d) 0.00002 2.99435 121 C 7 dyz Ryd( 3d) 0.00158 1.72267 122 C 7 dyz Ryd( 4d) 0.00009 3.22447 123 C 7 dx2y2 Ryd( 3d) 0.00185 1.66971 124 C 7 dx2y2 Ryd( 4d) 0.00011 3.15943 125 C 7 dz2 Ryd( 3d) 0.00015 1.50940 126 C 7 dz2 Ryd( 4d) 0.00038 2.84850 127 C 8 S Cor( 1S) 1.99935 -10.19377 128 C 8 S Val( 2S) 1.09588 -0.42963 129 C 8 S Ryd( 3S) 0.00091 0.64369 130 C 8 S Ryd( 4S) 0.00016 0.66833 131 C 8 S Ryd( 5S) 0.00000 23.11762 132 C 8 px Val( 2p) 1.22017 -0.26456 133 C 8 px Ryd( 4p) 0.00098 0.39699 134 C 8 px Ryd( 3p) 0.00006 0.13909 135 C 8 px Ryd( 5p) 0.00002 2.99943 136 C 8 py Val( 2p) 1.09655 -0.26496 137 C 8 py Ryd( 4p) 0.00216 0.46953 138 C 8 py Ryd( 3p) 0.00031 0.13617 139 C 8 py Ryd( 5p) 0.00008 2.97500 140 C 8 pz Val( 2p) 1.19076 -0.26742 141 C 8 pz Ryd( 4p) 0.00185 0.44323 142 C 8 pz Ryd( 3p) 0.00012 0.16002 143 C 8 pz Ryd( 5p) 0.00006 3.05959 144 C 8 dxy Ryd( 3d) 0.00010 1.33436 145 C 8 dxy Ryd( 4d) 0.00016 2.60520 146 C 8 dxz Ryd( 3d) 0.00184 1.60029 147 C 8 dxz Ryd( 4d) 0.00003 2.93285 148 C 8 dyz Ryd( 3d) 0.00127 1.68484 149 C 8 dyz Ryd( 4d) 0.00005 2.98567 150 C 8 dx2y2 Ryd( 3d) 0.00173 1.66928 151 C 8 dx2y2 Ryd( 4d) 0.00005 2.98862 152 C 8 dz2 Ryd( 3d) 0.00028 1.36468 153 C 8 dz2 Ryd( 4d) 0.00004 2.63039 154 H 9 S Val( 1S) 0.74534 -0.10588 155 H 9 S Ryd( 2S) 0.00032 0.75972 156 H 9 S Ryd( 3S) 0.00008 1.73357 157 H 9 px Ryd( 2p) 0.00012 1.78843 158 H 9 py Ryd( 2p) 0.00020 2.38008 159 H 9 pz Ryd( 2p) 0.00015 2.22343 160 H 10 S Val( 1S) 0.77892 -0.12519 161 H 10 S Ryd( 2S) 0.00067 0.52823 162 H 10 S Ryd( 3S) 0.00011 1.99033 163 H 10 px Ryd( 2p) 0.00021 2.38499 164 H 10 py Ryd( 2p) 0.00012 1.95182 165 H 10 pz Ryd( 2p) 0.00014 2.10233 166 H 11 S Val( 1S) 0.77892 -0.12519 167 H 11 S Ryd( 2S) 0.00067 0.52823 168 H 11 S Ryd( 3S) 0.00011 1.99033 169 H 11 px Ryd( 2p) 0.00021 2.38499 170 H 11 py Ryd( 2p) 0.00012 1.95182 171 H 11 pz Ryd( 2p) 0.00014 2.10233 172 H 12 S Val( 1S) 0.76822 -0.14800 173 H 12 S Ryd( 2S) 0.00089 0.58705 174 H 12 S Ryd( 3S) 0.00010 1.94785 175 H 12 px Ryd( 2p) 0.00022 2.36733 176 H 12 py Ryd( 2p) 0.00011 2.07058 177 H 12 pz Ryd( 2p) 0.00023 2.22857 178 H 13 S Val( 1S) 0.76822 -0.14800 179 H 13 S Ryd( 2S) 0.00089 0.58705 180 H 13 S Ryd( 3S) 0.00010 1.94785 181 H 13 px Ryd( 2p) 0.00022 2.36733 182 H 13 py Ryd( 2p) 0.00011 2.07058 183 H 13 pz Ryd( 2p) 0.00023 2.22857 184 C 14 S Cor( 1S) 1.99923 -10.30610 185 C 14 S Val( 2S) 1.02135 -0.44310 186 C 14 S Ryd( 4S) 0.00222 0.62775 187 C 14 S Ryd( 3S) 0.00017 0.62546 188 C 14 S Ryd( 5S) 0.00000 22.21663 189 C 14 px Val( 2p) 0.71215 -0.34571 190 C 14 px Ryd( 4p) 0.00173 0.37720 191 C 14 px Ryd( 3p) 0.00038 0.29572 192 C 14 px Ryd( 5p) 0.00006 2.26837 193 C 14 py Val( 2p) 1.20309 -0.29871 194 C 14 py Ryd( 4p) 0.00464 0.91091 195 C 14 py Ryd( 3p) 0.00034 0.58103 196 C 14 py Ryd( 5p) 0.00008 2.63015 197 C 14 pz Val( 2p) 0.93625 -0.25543 198 C 14 pz Ryd( 3p) 0.00374 0.57466 199 C 14 pz Ryd( 4p) 0.00011 0.59633 200 C 14 pz Ryd( 5p) 0.00013 2.45343 201 C 14 dxy Ryd( 3d) 0.00023 1.20205 202 C 14 dxy Ryd( 4d) 0.00014 2.28291 203 C 14 dxz Ryd( 3d) 0.00118 1.58221 204 C 14 dxz Ryd( 4d) 0.00007 2.46388 205 C 14 dyz Ryd( 3d) 0.00100 2.04590 206 C 14 dyz Ryd( 4d) 0.00014 2.71605 207 C 14 dx2y2 Ryd( 3d) 0.00162 1.67105 208 C 14 dx2y2 Ryd( 4d) 0.00007 2.61639 209 C 14 dz2 Ryd( 3d) 0.00204 2.05089 210 C 14 dz2 Ryd( 4d) 0.00008 2.89416 211 H 15 S Val( 1S) 0.77508 -0.18163 212 H 15 S Ryd( 2S) 0.00058 0.79916 213 H 15 S Ryd( 3S) 0.00007 1.65926 214 H 15 px Ryd( 2p) 0.00016 1.61245 215 H 15 py Ryd( 2p) 0.00029 2.56576 216 H 15 pz Ryd( 2p) 0.00019 2.37230 217 H 16 S Val( 1S) 0.77508 -0.18163 218 H 16 S Ryd( 2S) 0.00058 0.79916 219 H 16 S Ryd( 3S) 0.00007 1.65926 220 H 16 px Ryd( 2p) 0.00016 1.61245 221 H 16 py Ryd( 2p) 0.00029 2.56576 222 H 16 pz Ryd( 2p) 0.00019 2.37230 223 H 17 S Val( 1S) 0.76822 -0.14800 224 H 17 S Ryd( 2S) 0.00089 0.58705 225 H 17 S Ryd( 3S) 0.00010 1.94785 226 H 17 px Ryd( 2p) 0.00022 2.36733 227 H 17 py Ryd( 2p) 0.00011 2.07058 228 H 17 pz Ryd( 2p) 0.00023 2.22857 229 H 18 S Val( 1S) 0.76822 -0.14800 230 H 18 S Ryd( 2S) 0.00089 0.58705 231 H 18 S Ryd( 3S) 0.00010 1.94785 232 H 18 px Ryd( 2p) 0.00022 2.36733 233 H 18 py Ryd( 2p) 0.00011 2.07058 234 H 18 pz Ryd( 2p) 0.00023 2.22857 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom N 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 14 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.18116 1.99925 4.16471 0.01719 6.18116 C 2 -0.61498 1.99935 4.60336 0.01228 6.61498 H 3 0.25378 0.00000 0.74534 0.00088 0.74622 H 4 0.21984 0.00000 0.77892 0.00124 0.78016 H 5 0.21984 0.00000 0.77892 0.00124 0.78016 N 6 -0.27063 1.99929 5.25559 0.01575 7.27063 C 7 -0.18116 1.99925 4.16471 0.01719 6.18116 C 8 -0.61498 1.99935 4.60336 0.01228 6.61498 H 9 0.25378 0.00000 0.74534 0.00088 0.74622 H 10 0.21984 0.00000 0.77892 0.00124 0.78016 H 11 0.21984 0.00000 0.77892 0.00124 0.78016 H 12 0.23024 0.00000 0.76822 0.00154 0.76976 H 13 0.23024 0.00000 0.76822 0.00154 0.76976 C 14 0.10776 1.99923 3.87284 0.02017 5.89224 H 15 0.22363 0.00000 0.77508 0.00129 0.77637 H 16 0.22363 0.00000 0.77508 0.00129 0.77637 H 17 0.23024 0.00000 0.76822 0.00154 0.76976 H 18 0.23024 0.00000 0.76822 0.00154 0.76976 ======================================================================= * Total * 1.00000 11.99572 35.89393 0.11035 48.00000 Natural Population -------------------------------------------------------- Core 11.99572 ( 99.9643% of 12) Valence 35.89393 ( 99.7054% of 36) Natural Minimal Basis 47.88965 ( 99.7701% of 48) Natural Rydberg Basis 0.11035 ( 0.2299% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.03)2p( 3.14)3d( 0.01)4p( 0.01) C 2 [core]2S( 1.10)2p( 3.51)3d( 0.01) H 3 1S( 0.75) H 4 1S( 0.78) H 5 1S( 0.78) N 6 [core]2S( 1.24)2p( 4.02)3d( 0.01)4p( 0.01) C 7 [core]2S( 1.03)2p( 3.14)3d( 0.01)4p( 0.01) C 8 [core]2S( 1.10)2p( 3.51)3d( 0.01) H 9 1S( 0.75) H 10 1S( 0.78) H 11 1S( 0.78) H 12 1S( 0.77) H 13 1S( 0.77) C 14 [core]2S( 1.02)2p( 2.85)3d( 0.01)4p( 0.01) H 15 1S( 0.78) H 16 1S( 0.78) H 17 1S( 0.77) H 18 1S( 0.77) 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 47.63511 0.36489 6 18 0 0 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99570 ( 99.964% of 12) Valence Lewis 35.63941 ( 98.998% of 36) ================== ============================ Total Lewis 47.63511 ( 99.240% of 48) ----------------------------------------------------- Valence non-Lewis 0.30870 ( 0.643% of 48) Rydberg non-Lewis 0.05619 ( 0.117% of 48) ================== ============================ Total non-Lewis 0.36489 ( 0.760% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99069) BD ( 1) C 1 - C 2 ( 52.34%) 0.7234* C 1 s( 31.94%)p 2.13( 67.99%)d 0.00( 0.08%) 0.0001 0.5647 0.0204 -0.0078 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.6833 -0.0120 -0.0109 -0.0048 0.4609 0.0149 -0.0056 -0.0010 0.0000 -0.0000 0.0000 -0.0000 0.0223 0.0006 -0.0143 0.0028 0.0068 -0.0041 ( 47.66%) 0.6904* C 2 s( 28.33%)p 2.53( 71.54%)d 0.00( 0.13%) 0.0002 0.5317 0.0239 0.0003 -0.0002 0.0000 -0.0000 0.0000 0.0000 -0.7402 0.0123 0.0137 0.0035 -0.4082 0.0225 0.0054 -0.0008 0.0000 -0.0000 -0.0000 0.0000 0.0225 0.0005 -0.0269 0.0033 -0.0048 -0.0000 2. (1.98299) BD ( 1) C 1 - N 6 ( 34.02%) 0.5833* C 1 s( 21.04%)p 3.74( 78.77%)d 0.01( 0.20%) 0.0002 0.4581 0.0227 0.0040 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7235 0.0275 0.0078 0.0050 0.5128 -0.0175 -0.0031 0.0009 -0.0000 0.0000 -0.0000 0.0000 -0.0348 -0.0041 -0.0269 -0.0010 0.0008 -0.0025 ( 65.98%) 0.8123* N 6 s( 31.04%)p 2.22( 68.90%)d 0.00( 0.06%) -0.0001 0.5571 -0.0090 0.0010 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7068 0.0169 0.0044 -0.0014 -0.4348 -0.0066 -0.0044 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0015 -0.0204 0.0046 -0.0020 -0.0022 3. (1.96633) BD ( 1) C 1 - H 17 ( 61.39%) 0.7835* C 1 s( 23.58%)p 3.24( 76.29%)d 0.01( 0.13%) -0.0002 0.4853 -0.0156 0.0029 0.0000 0.7064 0.0126 0.0046 0.0037 -0.0565 -0.0129 -0.0002 0.0009 -0.5102 -0.0004 -0.0035 -0.0007 -0.0103 0.0030 -0.0265 0.0004 0.0078 -0.0018 0.0210 0.0008 -0.0043 0.0031 ( 38.61%) 0.6214* H 17 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 0.0001 -0.0132 -0.0010 0.0139 4. (1.96633) BD ( 1) C 1 - H 18 ( 61.39%) 0.7835* C 1 s( 23.58%)p 3.24( 76.29%)d 0.01( 0.13%) -0.0002 0.4853 -0.0156 0.0029 0.0000 -0.7064 -0.0126 -0.0046 -0.0037 -0.0565 -0.0129 -0.0002 0.0009 -0.5102 -0.0004 -0.0035 -0.0007 0.0103 -0.0030 0.0265 -0.0004 0.0078 -0.0018 0.0210 0.0008 -0.0043 0.0031 ( 38.61%) 0.6214* H 18 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 0.0001 0.0132 -0.0010 0.0139 5. (1.97418) BD ( 1) C 2 - H 3 ( 62.37%) 0.7897* C 2 s( 23.45%)p 3.26( 76.46%)d 0.00( 0.09%) -0.0001 0.4842 -0.0031 0.0021 0.0003 -0.0000 -0.0000 0.0000 0.0000 0.6618 -0.0025 0.0067 0.0002 -0.5710 -0.0208 -0.0020 -0.0004 0.0000 -0.0000 -0.0000 0.0000 -0.0231 -0.0046 -0.0144 0.0006 0.0132 -0.0036 ( 37.63%) 0.6135* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0001 0.0003 0.0000 -0.0133 0.0090 6. (1.98581) BD ( 1) C 2 - H 4 ( 60.99%) 0.7809* C 2 s( 24.12%)p 3.14( 75.77%)d 0.00( 0.11%) -0.0000 -0.4911 0.0083 0.0012 0.0001 0.7065 0.0057 0.0020 0.0015 -0.0745 0.0219 -0.0024 0.0002 -0.5024 -0.0004 -0.0001 0.0000 -0.0043 0.0057 0.0273 0.0003 -0.0002 -0.0002 -0.0175 -0.0021 0.0032 -0.0015 ( 39.01%) 0.6246* H 4 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0010 -0.0001 -0.0132 0.0050 0.0082 7. (1.98581) BD ( 1) C 2 - H 5 ( 60.99%) 0.7809* C 2 s( 24.12%)p 3.14( 75.77%)d 0.00( 0.11%) 0.0000 0.4911 -0.0083 -0.0012 -0.0001 0.7065 0.0057 0.0020 0.0015 0.0745 -0.0219 0.0024 -0.0002 0.5024 0.0004 0.0001 -0.0000 -0.0043 0.0057 0.0273 0.0003 0.0002 0.0002 0.0175 0.0021 -0.0032 0.0015 ( 39.01%) 0.6246* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0010 0.0001 -0.0132 -0.0050 -0.0082 8. (1.98299) BD ( 1) N 6 - C 7 ( 65.98%) 0.8123* N 6 s( 31.04%)p 2.22( 68.90%)d 0.00( 0.06%) 0.0001 -0.5571 0.0090 -0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 0.7068 0.0169 0.0044 -0.0014 0.4348 0.0066 0.0044 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0015 0.0204 -0.0046 0.0020 0.0022 ( 34.02%) 0.5833* C 7 s( 21.04%)p 3.74( 78.77%)d 0.01( 0.20%) -0.0002 -0.4581 -0.0227 -0.0040 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7235 0.0275 0.0078 0.0050 -0.5128 0.0175 0.0031 -0.0009 0.0000 -0.0000 -0.0000 0.0000 -0.0348 -0.0041 0.0269 0.0010 -0.0008 0.0025 9. (1.99200) BD ( 1) N 6 - C 14 ( 63.55%) 0.7972* N 6 s( 37.83%)p 1.64( 62.05%)d 0.00( 0.12%) 0.0000 0.6147 0.0204 -0.0011 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7874 -0.0222 0.0046 0.0041 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0025 0.0030 0.0346 0.0011 ( 36.45%) 0.6037* C 14 s( 33.32%)p 1.99( 66.45%)d 0.01( 0.23%) 0.0001 0.5756 0.0425 0.0011 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.8131 0.0579 0.0066 -0.0058 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0017 -0.0011 0.0470 0.0085 10. (1.97703) BD ( 2) N 6 - C 14 ( 66.61%) 0.8162* N 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0062 -0.0131 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0273 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 33.39%) 0.5778* C 14 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0094 0.0180 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0395 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99069) BD ( 1) C 7 - C 8 ( 52.34%) 0.7234* C 7 s( 31.94%)p 2.13( 67.99%)d 0.00( 0.08%) 0.0001 0.5647 0.0204 -0.0078 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.6833 0.0120 0.0109 0.0048 0.4609 0.0149 -0.0056 -0.0010 0.0000 -0.0000 -0.0000 0.0000 -0.0223 -0.0006 -0.0143 0.0028 0.0068 -0.0041 ( 47.66%) 0.6904* C 8 s( 28.33%)p 2.53( 71.54%)d 0.00( 0.13%) 0.0002 0.5317 0.0239 0.0003 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.7402 -0.0123 -0.0137 -0.0035 -0.4082 0.0225 0.0054 -0.0008 0.0000 -0.0000 -0.0000 0.0000 -0.0225 -0.0005 -0.0269 0.0033 -0.0048 -0.0000 12. (1.96633) BD ( 1) C 7 - H 12 ( 61.39%) 0.7835* C 7 s( 23.58%)p 3.24( 76.29%)d 0.01( 0.13%) -0.0002 0.4853 -0.0156 0.0029 0.0000 -0.7064 -0.0126 -0.0046 -0.0037 0.0565 0.0129 0.0002 -0.0009 -0.5102 -0.0004 -0.0035 -0.0007 -0.0103 0.0030 0.0265 -0.0004 -0.0078 0.0018 0.0210 0.0008 -0.0043 0.0031 ( 38.61%) 0.6214* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 0.0001 0.0132 0.0010 0.0139 13. (1.96633) BD ( 1) C 7 - H 13 ( 61.39%) 0.7835* C 7 s( 23.58%)p 3.24( 76.29%)d 0.01( 0.13%) -0.0002 0.4853 -0.0156 0.0029 0.0000 0.7064 0.0126 0.0046 0.0037 0.0565 0.0129 0.0002 -0.0009 -0.5102 -0.0004 -0.0035 -0.0007 0.0103 -0.0030 -0.0265 0.0004 -0.0078 0.0018 0.0210 0.0008 -0.0043 0.0031 ( 38.61%) 0.6214* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 0.0001 -0.0132 0.0010 0.0139 14. (1.97418) BD ( 1) C 8 - H 9 ( 62.37%) 0.7897* C 8 s( 23.45%)p 3.26( 76.46%)d 0.00( 0.09%) 0.0001 -0.4842 0.0031 -0.0021 -0.0003 0.0000 0.0000 0.0000 0.0000 0.6618 -0.0025 0.0067 0.0002 0.5710 0.0208 0.0020 0.0004 -0.0000 0.0000 0.0000 -0.0000 -0.0231 -0.0046 0.0144 -0.0006 -0.0132 0.0036 ( 37.63%) 0.6135* H 9 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0001 -0.0003 0.0000 -0.0133 -0.0090 15. (1.98581) BD ( 1) C 8 - H 10 ( 60.99%) 0.7809* C 8 s( 24.12%)p 3.14( 75.77%)d 0.00( 0.11%) 0.0000 0.4911 -0.0083 -0.0012 -0.0001 0.7065 0.0057 0.0020 0.0015 -0.0745 0.0219 -0.0024 0.0002 0.5024 0.0004 0.0001 -0.0000 0.0043 -0.0057 0.0273 0.0003 -0.0002 -0.0002 0.0175 0.0021 -0.0032 0.0015 ( 39.01%) 0.6246* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0010 0.0001 -0.0132 0.0050 -0.0082 16. (1.98581) BD ( 1) C 8 - H 11 ( 60.99%) 0.7809* C 8 s( 24.12%)p 3.14( 75.77%)d 0.00( 0.11%) -0.0000 -0.4911 0.0083 0.0012 0.0001 0.7065 0.0057 0.0020 0.0015 0.0745 -0.0219 0.0024 -0.0002 -0.5024 -0.0004 -0.0001 0.0000 0.0043 -0.0057 0.0273 0.0003 0.0002 0.0002 -0.0175 -0.0021 0.0032 -0.0015 ( 39.01%) 0.6246* H 11 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0010 -0.0001 -0.0132 -0.0050 0.0082 17. (1.98304) BD ( 1) C 14 - H 15 ( 61.19%) 0.7822* C 14 s( 33.36%)p 1.99( 66.53%)d 0.00( 0.11%) -0.0003 0.5775 -0.0112 -0.0006 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7065 0.0227 -0.0068 -0.0029 0.4067 -0.0146 0.0023 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0176 0.0015 -0.0249 0.0026 -0.0109 -0.0000 ( 38.81%) 0.6230* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 -0.0002 0.0000 -0.0170 -0.0109 18. (1.98304) BD ( 1) C 14 - H 16 ( 61.19%) 0.7822* C 14 s( 33.36%)p 1.99( 66.53%)d 0.00( 0.11%) -0.0003 0.5775 -0.0112 -0.0006 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.7065 -0.0227 0.0068 0.0029 0.4067 -0.0146 0.0023 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0176 -0.0015 -0.0249 0.0026 -0.0109 -0.0000 ( 38.81%) 0.6230* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 -0.0002 0.0000 0.0170 -0.0109 19. (1.99925) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 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 -0.0003 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 20. (1.99934) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -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 21. (1.99929) CR ( 1) N 6 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 -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 22. (1.99925) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 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 -0.0003 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 23. (1.99934) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -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 24. (1.99923) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 25. (0.00338) RY*( 1) C 1 s( 0.11%)p99.99( 90.80%)d82.23( 9.09%) 0.0000 0.0041 0.0225 0.0239 -0.0026 -0.0000 0.0000 -0.0000 0.0000 0.0003 0.5893 0.0355 -0.0706 -0.0181 0.7427 -0.0387 -0.0335 -0.0000 0.0000 -0.0000 -0.0000 -0.0344 0.0924 -0.0802 -0.1203 0.0260 -0.2442 26. (0.00206) RY*( 2) C 1 s( 0.00%)p 1.00( 83.01%)d 0.20( 16.99%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0304 0.8853 -0.1978 0.0793 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0179 0.0440 -0.4011 -0.0822 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 27. (0.00121) RY*( 3) C 1 s( 48.61%)p 0.64( 30.93%)d 0.42( 20.46%) 0.0000 -0.0023 0.6397 0.2771 -0.0059 -0.0000 -0.0000 0.0000 -0.0000 0.0342 0.2427 0.2935 -0.0479 -0.0443 -0.3628 -0.1646 0.0062 0.0000 -0.0000 0.0000 0.0000 -0.2866 -0.1007 -0.2338 -0.0962 0.0458 -0.2152 28. (0.00068) RY*( 4) C 1 s( 13.69%)p 4.34( 59.42%)d 1.96( 26.89%) -0.0000 0.0046 -0.1413 0.3419 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0089 0.5809 -0.0927 -0.2840 0.0086 -0.3373 0.1502 -0.1760 -0.0000 0.0000 -0.0000 0.0000 0.3100 0.1010 0.1928 0.1483 -0.0173 0.3212 29. (0.00064) RY*( 5) C 1 s( 17.98%)p 3.75( 67.49%)d 0.81( 14.53%) 0.0000 -0.0089 0.3629 0.2161 0.0362 0.0000 -0.0000 -0.0000 -0.0000 -0.0234 -0.0991 -0.7755 0.0685 -0.0138 0.1071 -0.2162 -0.0029 0.0000 -0.0000 0.0000 -0.0000 0.2790 -0.1088 -0.1473 0.1476 0.0979 -0.0507 30. (0.00031) RY*( 6) C 1 s( 42.63%)p 1.06( 45.40%)d 0.28( 11.97%) -0.0000 -0.0007 0.0488 0.6505 -0.0271 0.0000 0.0000 0.0000 0.0000 -0.0097 -0.3904 0.2240 -0.0356 0.0085 0.3145 0.2672 -0.2823 -0.0000 0.0000 -0.0000 0.0000 0.0725 -0.0147 -0.1508 -0.0544 -0.2538 0.1553 31. (0.00024) RY*( 7) C 1 s( 0.00%)p 1.00( 2.43%)d40.20( 97.57%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0031 0.0202 0.1434 -0.0574 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.4954 0.8493 0.0142 0.0942 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 32. (0.00018) RY*( 8) C 1 s( 0.00%)p 1.00( 29.65%)d 2.37( 70.35%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0185 -0.0744 -0.5310 -0.0934 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.7590 -0.3513 0.0179 -0.0603 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 33. (0.00012) RY*( 9) C 1 s( 7.52%)p 7.47( 56.18%)d 4.83( 36.30%) -0.0000 0.0042 0.2621 -0.0028 -0.0805 -0.0000 -0.0000 -0.0000 -0.0000 0.0012 0.0250 -0.1948 0.3129 0.0033 -0.0553 0.6463 -0.0678 0.0000 -0.0000 0.0000 -0.0000 -0.0630 0.1636 0.4000 -0.3290 0.1840 -0.1737 34. (0.00008) RY*(10) C 1 s( 3.02%)p 9.73( 29.41%)d22.35( 67.56%) 35. (0.00004) RY*(11) C 1 s( 39.42%)p 0.42( 16.71%)d 1.11( 43.86%) 36. (0.00002) RY*(12) C 1 s( 8.43%)p 0.68( 5.75%)d10.18( 85.82%) 37. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 69.02%)d 0.45( 30.98%) 38. (0.00000) RY*(14) C 1 s( 1.45%)p56.78( 82.32%)d11.20( 16.23%) 39. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 16.32%)d 5.13( 83.68%) 40. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.84%)d99.99( 99.16%) 41. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 42. (0.00000) RY*(18) C 1 s( 98.17%)p 0.01( 0.61%)d 0.01( 1.22%) 43. (0.00000) RY*(19) C 1 s( 6.10%)p 4.70( 28.69%)d10.69( 65.21%) 44. (0.00000) RY*(20) C 1 s( 1.96%)p 4.76( 9.31%)d45.36( 88.74%) 45. (0.00000) RY*(21) C 1 s( 0.70%)p 4.15( 2.90%)d99.99( 96.40%) 46. (0.00000) RY*(22) C 1 s( 10.08%)p 7.40( 74.60%)d 1.52( 15.32%) 47. (0.00153) RY*( 1) C 2 s( 8.10%)p10.98( 88.90%)d 0.37( 3.00%) -0.0000 0.0125 0.2789 0.0546 0.0074 0.0000 0.0000 0.0000 0.0000 -0.0043 0.7317 -0.0001 -0.0745 0.0274 -0.5813 0.0798 -0.0545 -0.0000 0.0000 0.0000 0.0000 -0.1135 -0.0421 -0.0433 -0.0807 -0.0424 -0.0719 48. (0.00114) RY*( 2) C 2 s( 0.00%)p 1.00( 85.72%)d 0.17( 14.28%) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0179 0.9061 -0.1653 0.0928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0318 0.2555 0.2322 0.1503 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 49. (0.00062) RY*( 3) C 2 s( 24.78%)p 2.80( 69.29%)d 0.24( 5.93%) 0.0000 0.0010 0.3946 -0.3034 0.0095 0.0000 0.0000 0.0000 0.0000 0.0274 0.3095 0.1520 -0.2714 0.0125 0.6566 0.1193 -0.2326 -0.0000 0.0000 0.0000 0.0000 -0.2059 0.1283 0.0139 -0.0060 -0.0019 -0.0148 50. (0.00022) RY*( 4) C 2 s( 37.82%)p 1.11( 42.08%)d 0.53( 20.10%) 0.0000 0.0081 0.1131 0.6045 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0254 0.3068 -0.3561 -0.0723 0.0046 0.3413 -0.1338 0.2440 0.0000 -0.0000 -0.0000 0.0000 0.3577 0.0287 0.0172 0.1741 0.0242 0.2025 51. (0.00015) RY*( 5) C 2 s( 3.92%)p16.38( 64.21%)d 8.13( 31.87%) -0.0000 -0.0006 0.0621 0.1876 0.0122 -0.0000 -0.0000 -0.0000 -0.0000 -0.0137 -0.2208 -0.4272 -0.1885 0.0075 -0.0661 0.6083 -0.0262 0.0000 -0.0000 -0.0000 -0.0000 -0.3734 0.0571 -0.2919 0.2072 0.2105 -0.0591 52. (0.00009) RY*( 6) C 2 s( 0.00%)p 1.00( 14.05%)d 6.12( 85.95%) 53. (0.00005) RY*( 7) C 2 s( 3.07%)p 8.32( 25.57%)d23.21( 71.36%) 54. (0.00003) RY*( 8) C 2 s( 2.65%)p21.28( 56.49%)d15.39( 40.86%) 55. (0.00001) RY*( 9) C 2 s( 19.78%)p 3.13( 61.88%)d 0.93( 18.34%) 56. (0.00000) RY*(10) C 2 s( 60.73%)p 0.33( 20.16%)d 0.31( 19.12%) 57. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 82.12%)d 0.22( 17.88%) 58. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 59. (0.00000) RY*(13) C 2 s( 99.57%)p 0.00( 0.24%)d 0.00( 0.19%) 60. (0.00000) RY*(14) C 2 s( 0.00%)p 1.00( 10.14%)d 8.87( 89.86%) 61. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 4.77%)d19.97( 95.23%) 62. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 3.45%)d27.98( 96.55%) 63. (0.00001) RY*(17) C 2 s( 9.67%)p 4.54( 43.89%)d 4.80( 46.44%) 64. (0.00000) RY*(18) C 2 s( 0.85%)p21.80( 18.60%)d94.45( 80.55%) 65. (0.00000) RY*(19) C 2 s( 26.92%)p 2.69( 72.54%)d 0.02( 0.54%) 66. (0.00000) RY*(20) C 2 s( 1.55%)p13.96( 21.65%)d49.54( 76.80%) 67. (0.00000) RY*(21) C 2 s( 0.15%)p52.92( 7.89%)d99.99( 91.96%) 68. (0.00000) RY*(22) C 2 s( 0.40%)p17.31( 6.93%)d99.99( 92.67%) 69. (0.00037) RY*( 1) H 3 s( 85.37%)p 0.17( 14.63%) -0.0036 0.9239 0.0105 0.0000 -0.3625 -0.1222 70. (0.00012) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 71. (0.00011) RY*( 3) H 3 s( 42.92%)p 1.33( 57.08%) 0.0043 -0.1688 0.6330 -0.0000 -0.1632 -0.7376 72. (0.00007) RY*( 4) H 3 s( 61.26%)p 0.63( 38.74%) 73. (0.00001) RY*( 5) H 3 s( 10.47%)p 8.55( 89.53%) 74. (0.00069) RY*( 1) H 4 s( 97.15%)p 0.03( 2.85%) -0.0035 0.9856 0.0040 0.0844 -0.0718 -0.1272 75. (0.00014) RY*( 2) H 4 s( 54.69%)p 0.83( 45.31%) 0.0010 -0.0388 0.7385 -0.4445 -0.1705 -0.4758 76. (0.00011) RY*( 3) H 4 s( 0.74%)p99.99( 99.26%) -0.0011 -0.0098 0.0856 0.0145 -0.8936 0.4404 77. (0.00006) RY*( 4) H 4 s( 44.84%)p 1.23( 55.16%) 78. (0.00003) RY*( 5) H 4 s( 2.60%)p37.43( 97.40%) 79. (0.00069) RY*( 1) H 5 s( 97.15%)p 0.03( 2.85%) -0.0035 0.9856 0.0040 -0.0844 -0.0718 -0.1272 80. (0.00014) RY*( 2) H 5 s( 54.69%)p 0.83( 45.31%) 0.0010 -0.0388 0.7385 0.4445 -0.1705 -0.4758 81. (0.00011) RY*( 3) H 5 s( 0.74%)p99.99( 99.26%) -0.0011 -0.0098 0.0856 -0.0145 -0.8936 0.4404 82. (0.00006) RY*( 4) H 5 s( 44.84%)p 1.23( 55.16%) 83. (0.00003) RY*( 5) H 5 s( 2.60%)p37.43( 97.40%) 84. (0.00299) RY*( 1) N 6 s( 0.00%)p 1.00( 91.62%)d 0.09( 8.38%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0248 0.9429 -0.1337 0.0935 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.1637 -0.2386 -0.0000 0.0000 0.0000 -0.0000 85. (0.00193) RY*( 2) N 6 s( 16.54%)p 4.90( 81.06%)d 0.15( 2.40%) 0.0000 -0.0212 0.4025 -0.0537 0.0059 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0170 -0.8863 0.1357 0.0805 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.1232 -0.0161 -0.0774 -0.0506 86. (0.00182) RY*( 3) N 6 s( 0.00%)p 1.00( 74.57%)d 0.34( 25.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0072 0.8563 0.0894 0.0662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4918 0.1116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. (0.00079) RY*( 4) N 6 s( 35.77%)p 1.05( 37.52%)d 0.75( 26.71%) 0.0000 0.0091 0.5073 0.3163 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0173 0.2514 0.5381 0.1486 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.1933 0.0759 0.0067 0.4733 88. (0.00063) RY*( 5) N 6 s( 33.50%)p 0.54( 18.17%)d 1.44( 48.33%) -0.0000 -0.0091 0.5763 -0.0295 -0.0439 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0059 0.3239 -0.2250 -0.1616 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.6490 0.0865 -0.1040 -0.2093 89. (0.00034) RY*( 6) N 6 s( 0.00%)p 1.00( 68.64%)d 0.46( 31.36%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 0.0285 0.8280 0.0048 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.2331 -0.5092 -0.0000 -0.0000 0.0000 -0.0000 90. (0.00021) RY*( 7) N 6 s( 15.99%)p 0.30( 4.87%)d 4.95( 79.14%) 0.0000 -0.0199 0.0110 0.3962 -0.0493 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0237 -0.0824 0.0463 -0.1980 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0779 0.0392 0.8603 -0.2090 91. (0.00020) RY*( 8) N 6 s( 0.00%)p 1.00( 37.50%)d 1.67( 62.50%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0124 0.2360 0.5260 -0.2061 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.2696 0.7432 -0.0000 0.0000 0.0000 -0.0000 92. (0.00015) RY*( 9) N 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.7757 0.6311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. (0.00010) RY*(10) N 6 s( 0.00%)p 1.00( 25.97%)d 2.85( 74.03%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0109 0.1794 -0.0056 0.4769 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7803 0.3625 -0.0000 0.0000 -0.0000 0.0000 94. (0.00007) RY*(11) N 6 s( 68.40%)p 0.16( 10.76%)d 0.30( 20.84%) 95. (0.00005) RY*(12) N 6 s( 0.00%)p 1.00( 65.22%)d 0.53( 34.78%) 96. (0.00001) RY*(13) N 6 s( 19.77%)p 2.13( 42.02%)d 1.93( 38.22%) 97. (0.00002) RY*(14) N 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 98. (0.00002) RY*(15) N 6 s( 9.45%)p 1.37( 12.99%)d 8.20( 77.56%) 99. (0.00000) RY*(16) N 6 s( 0.00%)p 1.00( 7.39%)d12.53( 92.61%) 100. (0.00001) RY*(17) N 6 s( 0.00%)p 1.00( 76.29%)d 0.31( 23.71%) 101. (0.00001) RY*(18) N 6 s( 1.14%)p79.73( 90.99%)d 6.90( 7.87%) 102. (0.00000) RY*(19) N 6 s( 0.00%)p 1.00( 98.19%)d 0.02( 1.81%) 103. (0.00000) RY*(20) N 6 s( 0.48%)p 3.43( 1.65%)d99.99( 97.86%) 104. (0.00000) RY*(21) N 6 s( 99.05%)p 0.00( 0.09%)d 0.01( 0.86%) 105. (0.00000) RY*(22) N 6 s( 0.00%)p 1.00( 54.71%)d 0.83( 45.29%) 106. (0.00338) RY*( 1) C 7 s( 0.11%)p99.99( 90.80%)d82.23( 9.09%) 0.0000 0.0041 0.0225 0.0239 -0.0026 0.0000 -0.0000 0.0000 -0.0000 -0.0003 -0.5893 -0.0355 0.0706 -0.0181 0.7427 -0.0387 -0.0335 -0.0000 0.0000 0.0000 0.0000 0.0344 -0.0924 -0.0802 -0.1203 0.0260 -0.2442 107. (0.00206) RY*( 2) C 7 s( 0.00%)p 1.00( 83.01%)d 0.20( 16.99%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0304 0.8853 -0.1978 0.0793 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0179 -0.0440 -0.4011 -0.0822 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 108. (0.00121) RY*( 3) C 7 s( 48.61%)p 0.64( 30.93%)d 0.42( 20.46%) 0.0000 -0.0023 0.6397 0.2771 -0.0059 0.0000 0.0000 0.0000 0.0000 -0.0342 -0.2427 -0.2935 0.0479 -0.0443 -0.3628 -0.1646 0.0062 0.0000 -0.0000 -0.0000 0.0000 0.2866 0.1007 -0.2338 -0.0962 0.0458 -0.2152 109. (0.00068) RY*( 4) C 7 s( 13.69%)p 4.34( 59.42%)d 1.96( 26.89%) -0.0000 0.0046 -0.1413 0.3419 -0.0024 -0.0000 -0.0000 0.0000 -0.0000 -0.0089 -0.5809 0.0927 0.2840 0.0086 -0.3373 0.1502 -0.1760 -0.0000 0.0000 0.0000 0.0000 -0.3100 -0.1010 0.1928 0.1483 -0.0173 0.3212 110. (0.00064) RY*( 5) C 7 s( 17.98%)p 3.75( 67.49%)d 0.81( 14.53%) -0.0000 -0.0089 0.3629 0.2161 0.0362 0.0000 0.0000 0.0000 0.0000 0.0234 0.0991 0.7755 -0.0685 -0.0138 0.1071 -0.2162 -0.0029 0.0000 -0.0000 -0.0000 0.0000 -0.2790 0.1088 -0.1473 0.1476 0.0979 -0.0507 111. (0.00031) RY*( 6) C 7 s( 42.63%)p 1.06( 45.40%)d 0.28( 11.97%) -0.0000 -0.0007 0.0488 0.6505 -0.0271 -0.0000 -0.0000 0.0000 -0.0000 0.0097 0.3904 -0.2240 0.0356 0.0085 0.3145 0.2672 -0.2823 0.0000 0.0000 0.0000 0.0000 -0.0725 0.0147 -0.1508 -0.0544 -0.2538 0.1553 112. (0.00024) RY*( 7) C 7 s( 0.00%)p 1.00( 2.43%)d40.20( 97.57%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0031 -0.0202 -0.1434 0.0574 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4954 0.8493 -0.0142 -0.0942 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 113. (0.00018) RY*( 8) C 7 s( 0.00%)p 1.00( 29.65%)d 2.37( 70.35%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0185 0.0744 0.5310 0.0934 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7590 -0.3513 -0.0179 0.0603 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 114. (0.00012) RY*( 9) C 7 s( 7.52%)p 7.47( 56.18%)d 4.83( 36.30%) -0.0000 0.0042 0.2621 -0.0028 -0.0805 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.0250 0.1948 -0.3129 0.0033 -0.0553 0.6463 -0.0678 0.0000 -0.0000 -0.0000 0.0000 0.0630 -0.1636 0.4000 -0.3290 0.1840 -0.1737 115. (0.00008) RY*(10) C 7 s( 3.02%)p 9.73( 29.41%)d22.35( 67.56%) 116. (0.00004) RY*(11) C 7 s( 39.42%)p 0.42( 16.71%)d 1.11( 43.86%) 117. (0.00002) RY*(12) C 7 s( 8.43%)p 0.68( 5.75%)d10.18( 85.82%) 118. (0.00000) RY*(13) C 7 s( 0.00%)p 1.00( 69.02%)d 0.45( 30.98%) 119. (0.00000) RY*(14) C 7 s( 1.45%)p56.78( 82.32%)d11.20( 16.23%) 120. (0.00000) RY*(15) C 7 s( 0.00%)p 1.00( 16.32%)d 5.13( 83.68%) 121. (0.00000) RY*(16) C 7 s( 0.00%)p 1.00( 0.84%)d99.99( 99.16%) 122. (0.00000) RY*(17) C 7 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 123. (0.00000) RY*(18) C 7 s( 98.17%)p 0.01( 0.61%)d 0.01( 1.22%) 124. (0.00000) RY*(19) C 7 s( 6.10%)p 4.70( 28.69%)d10.69( 65.21%) 125. (0.00000) RY*(20) C 7 s( 1.96%)p 4.76( 9.31%)d45.36( 88.74%) 126. (0.00000) RY*(21) C 7 s( 0.70%)p 4.15( 2.90%)d99.99( 96.40%) 127. (0.00000) RY*(22) C 7 s( 10.08%)p 7.40( 74.60%)d 1.52( 15.32%) 128. (0.00153) RY*( 1) C 8 s( 8.10%)p10.98( 88.90%)d 0.37( 3.00%) -0.0000 0.0125 0.2789 0.0546 0.0074 0.0000 -0.0000 -0.0000 -0.0000 0.0043 -0.7317 0.0001 0.0745 0.0274 -0.5813 0.0798 -0.0545 0.0000 -0.0000 -0.0000 0.0000 0.1135 0.0421 -0.0433 -0.0807 -0.0424 -0.0719 129. (0.00114) RY*( 2) C 8 s( 0.00%)p 1.00( 85.72%)d 0.17( 14.28%) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0179 0.9061 -0.1653 0.0928 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0318 -0.2555 0.2322 0.1503 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 130. (0.00062) RY*( 3) C 8 s( 24.78%)p 2.80( 69.29%)d 0.24( 5.93%) 0.0000 0.0010 0.3946 -0.3034 0.0095 0.0000 0.0000 -0.0000 0.0000 -0.0274 -0.3095 -0.1520 0.2714 0.0125 0.6566 0.1193 -0.2326 0.0000 -0.0000 0.0000 0.0000 0.2059 -0.1283 0.0139 -0.0060 -0.0019 -0.0148 131. (0.00022) RY*( 4) C 8 s( 37.82%)p 1.11( 42.08%)d 0.53( 20.10%) 0.0000 0.0081 0.1131 0.6045 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0254 -0.3068 0.3561 0.0723 0.0046 0.3413 -0.1338 0.2440 -0.0000 0.0000 -0.0000 0.0000 -0.3577 -0.0287 0.0172 0.1741 0.0242 0.2025 132. (0.00015) RY*( 5) C 8 s( 3.92%)p16.38( 64.21%)d 8.13( 31.87%) -0.0000 -0.0006 0.0621 0.1876 0.0122 -0.0000 -0.0000 -0.0000 -0.0000 0.0137 0.2208 0.4272 0.1885 0.0075 -0.0661 0.6083 -0.0262 -0.0000 0.0000 -0.0000 -0.0000 0.3734 -0.0571 -0.2919 0.2072 0.2105 -0.0591 133. (0.00009) RY*( 6) C 8 s( 0.00%)p 1.00( 14.05%)d 6.12( 85.95%) 134. (0.00005) RY*( 7) C 8 s( 3.07%)p 8.32( 25.57%)d23.21( 71.36%) 135. (0.00003) RY*( 8) C 8 s( 2.65%)p21.28( 56.49%)d15.39( 40.86%) 136. (0.00001) RY*( 9) C 8 s( 19.78%)p 3.13( 61.88%)d 0.93( 18.34%) 137. (0.00000) RY*(10) C 8 s( 60.73%)p 0.33( 20.16%)d 0.31( 19.12%) 138. (0.00000) RY*(11) C 8 s( 0.00%)p 1.00( 82.12%)d 0.22( 17.88%) 139. (0.00000) RY*(12) C 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 140. (0.00000) RY*(13) C 8 s( 99.57%)p 0.00( 0.24%)d 0.00( 0.19%) 141. (0.00000) RY*(14) C 8 s( 0.00%)p 1.00( 10.14%)d 8.87( 89.86%) 142. (0.00000) RY*(15) C 8 s( 0.00%)p 1.00( 4.77%)d19.97( 95.23%) 143. (0.00000) RY*(16) C 8 s( 0.00%)p 1.00( 3.45%)d27.98( 96.55%) 144. (0.00001) RY*(17) C 8 s( 9.67%)p 4.54( 43.89%)d 4.80( 46.44%) 145. (0.00000) RY*(18) C 8 s( 0.85%)p21.80( 18.60%)d94.45( 80.55%) 146. (0.00000) RY*(19) C 8 s( 26.92%)p 2.69( 72.54%)d 0.02( 0.54%) 147. (0.00000) RY*(20) C 8 s( 1.55%)p13.96( 21.65%)d49.54( 76.80%) 148. (0.00000) RY*(21) C 8 s( 0.15%)p52.92( 7.89%)d99.99( 91.96%) 149. (0.00000) RY*(22) C 8 s( 0.40%)p17.31( 6.93%)d99.99( 92.67%) 150. (0.00037) RY*( 1) H 9 s( 85.37%)p 0.17( 14.63%) -0.0036 0.9239 0.0105 0.0000 0.3625 -0.1222 151. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 152. (0.00011) RY*( 3) H 9 s( 42.92%)p 1.33( 57.08%) 0.0043 -0.1688 0.6330 -0.0000 0.1632 -0.7376 153. (0.00007) RY*( 4) H 9 s( 61.26%)p 0.63( 38.74%) 154. (0.00001) RY*( 5) H 9 s( 10.47%)p 8.55( 89.53%) 155. (0.00069) RY*( 1) H 10 s( 97.15%)p 0.03( 2.85%) -0.0035 0.9856 0.0040 -0.0844 0.0718 -0.1272 156. (0.00014) RY*( 2) H 10 s( 54.69%)p 0.83( 45.31%) 0.0010 -0.0388 0.7385 0.4445 0.1705 -0.4758 157. (0.00011) RY*( 3) H 10 s( 0.74%)p99.99( 99.26%) -0.0011 -0.0098 0.0856 -0.0145 0.8936 0.4404 158. (0.00006) RY*( 4) H 10 s( 44.84%)p 1.23( 55.16%) 159. (0.00003) RY*( 5) H 10 s( 2.60%)p37.43( 97.40%) 160. (0.00069) RY*( 1) H 11 s( 97.15%)p 0.03( 2.85%) -0.0035 0.9856 0.0040 0.0844 0.0718 -0.1272 161. (0.00014) RY*( 2) H 11 s( 54.69%)p 0.83( 45.31%) 0.0010 -0.0388 0.7385 -0.4445 0.1705 -0.4758 162. (0.00011) RY*( 3) H 11 s( 0.74%)p99.99( 99.26%) -0.0011 -0.0098 0.0856 0.0145 0.8936 0.4404 163. (0.00006) RY*( 4) H 11 s( 44.84%)p 1.23( 55.16%) 164. (0.00003) RY*( 5) H 11 s( 2.60%)p37.43( 97.40%) 165. (0.00094) RY*( 1) H 12 s( 94.46%)p 0.06( 5.54%) -0.0026 0.9719 0.0018 0.0129 -0.2234 0.0728 166. (0.00015) RY*( 2) H 12 s( 47.27%)p 1.12( 52.73%) -0.0005 -0.0543 0.6854 -0.5004 -0.0908 0.5183 167. (0.00008) RY*( 3) H 12 s( 20.01%)p 4.00( 79.99%) 168. (0.00005) RY*( 4) H 12 s( 2.81%)p34.57( 97.19%) 169. (0.00003) RY*( 5) H 12 s( 35.49%)p 1.82( 64.51%) 170. (0.00094) RY*( 1) H 13 s( 94.46%)p 0.06( 5.54%) -0.0026 0.9719 0.0018 -0.0129 -0.2234 0.0728 171. (0.00015) RY*( 2) H 13 s( 47.27%)p 1.12( 52.73%) -0.0005 -0.0543 0.6854 0.5004 -0.0908 0.5183 172. (0.00008) RY*( 3) H 13 s( 20.01%)p 4.00( 79.99%) 173. (0.00005) RY*( 4) H 13 s( 2.81%)p34.57( 97.19%) 174. (0.00003) RY*( 5) H 13 s( 35.49%)p 1.82( 64.51%) 175. (0.00396) RY*( 1) C 14 s( 0.00%)p 1.00( 93.28%)d 0.07( 6.72%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0375 0.9618 -0.0613 0.0517 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.2407 0.0960 -0.0000 0.0000 -0.0000 -0.0000 176. (0.00167) RY*( 2) C 14 s( 39.40%)p 1.42( 56.08%)d 0.11( 4.52%) 0.0000 -0.0246 0.6177 -0.1091 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0652 0.7173 -0.0672 -0.1934 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.1566 0.1178 -0.0411 0.0718 177. (0.00160) RY*( 3) C 14 s( 0.00%)p 1.00( 96.10%)d 0.04( 3.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0123 0.9679 0.1274 0.0875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0339 0.1947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 178. (0.00036) RY*( 4) C 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.7880 -0.6157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 179. (0.00027) RY*( 5) C 14 s( 0.00%)p 1.00( 92.60%)d 0.08( 7.40%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0041 0.8786 -0.3924 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.2606 0.0779 -0.0000 0.0000 0.0000 -0.0000 180. (0.00025) RY*( 6) C 14 s( 54.07%)p 0.40( 21.47%)d 0.45( 24.46%) 0.0000 0.0142 0.1633 0.7165 0.0223 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0005 0.0203 -0.4543 0.0887 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.2886 -0.2309 -0.2989 0.1365 181. (0.00015) RY*( 7) C 14 s( 26.54%)p 1.99( 52.93%)d 0.77( 20.53%) -0.0000 0.0031 0.4638 -0.2236 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0340 -0.6299 -0.1529 -0.3286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1342 0.1526 -0.3282 0.2373 182. (0.00015) RY*( 8) C 14 s( 0.00%)p 1.00( 83.72%)d 0.19( 16.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 -0.0193 0.8522 -0.3326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3097 -0.2586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 183. (0.00014) RY*( 9) C 14 s( 0.00%)p 1.00( 4.79%)d19.88( 95.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0127 0.0726 0.1614 0.1281 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5857 0.7804 0.0000 -0.0000 -0.0000 0.0000 184. (0.00008) RY*(10) C 14 s( 10.52%)p 2.04( 21.44%)d 6.46( 68.04%) 185. (0.00004) RY*(11) C 14 s( 0.00%)p 1.00( 21.05%)d 3.75( 78.95%) 186. (0.00001) RY*(12) C 14 s( 19.85%)p 0.93( 18.47%)d 3.11( 61.68%) 187. (0.00002) RY*(13) C 14 s( 11.48%)p 4.69( 53.81%)d 3.02( 34.71%) 188. (0.00000) RY*(14) C 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 189. (0.00000) RY*(15) C 14 s( 0.00%)p 1.00( 10.59%)d 8.44( 89.41%) 190. (0.00000) RY*(16) C 14 s( 0.00%)p 1.00( 9.75%)d 9.26( 90.25%) 191. (0.00000) RY*(17) C 14 s( 97.67%)p 0.00( 0.06%)d 0.02( 2.27%) 192. (0.00000) RY*(18) C 14 s( 30.80%)p 1.63( 50.08%)d 0.62( 19.11%) 193. (0.00000) RY*(19) C 14 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 194. (0.00000) RY*(20) C 14 s( 7.91%)p 1.28( 10.11%)d10.37( 81.98%) 195. (0.00000) RY*(21) C 14 s( 0.00%)p 1.00( 88.34%)d 0.13( 11.66%) 196. (0.00000) RY*(22) C 14 s( 1.71%)p 9.33( 15.96%)d48.10( 82.32%) 197. (0.00063) RY*( 1) H 15 s( 91.63%)p 0.09( 8.37%) -0.0025 0.9568 -0.0303 0.0000 -0.1837 0.2235 198. (0.00016) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 199. (0.00013) RY*( 3) H 15 s( 51.30%)p 0.95( 48.70%) 0.0013 0.2325 0.6775 0.0000 0.4422 -0.5399 200. (0.00003) RY*( 4) H 15 s( 13.52%)p 6.40( 86.48%) 201. (0.00002) RY*( 5) H 15 s( 43.59%)p 1.29( 56.41%) 202. (0.00063) RY*( 1) H 16 s( 91.63%)p 0.09( 8.37%) -0.0025 0.9568 -0.0303 0.0000 0.1837 0.2235 203. (0.00016) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 204. (0.00013) RY*( 3) H 16 s( 51.30%)p 0.95( 48.70%) 0.0013 0.2325 0.6775 0.0000 -0.4422 -0.5399 205. (0.00003) RY*( 4) H 16 s( 13.52%)p 6.40( 86.48%) 206. (0.00002) RY*( 5) H 16 s( 43.59%)p 1.29( 56.41%) 207. (0.00094) RY*( 1) H 17 s( 94.46%)p 0.06( 5.54%) -0.0026 0.9719 0.0018 -0.0129 0.2234 0.0728 208. (0.00015) RY*( 2) H 17 s( 47.27%)p 1.12( 52.73%) -0.0005 -0.0543 0.6854 0.5004 0.0908 0.5183 209. (0.00008) RY*( 3) H 17 s( 20.01%)p 4.00( 79.99%) 210. (0.00005) RY*( 4) H 17 s( 2.81%)p34.57( 97.19%) 211. (0.00003) RY*( 5) H 17 s( 35.49%)p 1.82( 64.51%) 212. (0.00094) RY*( 1) H 18 s( 94.46%)p 0.06( 5.54%) -0.0026 0.9719 0.0018 0.0129 0.2234 0.0728 213. (0.00015) RY*( 2) H 18 s( 47.27%)p 1.12( 52.73%) -0.0005 -0.0543 0.6854 -0.5004 0.0908 0.5183 214. (0.00008) RY*( 3) H 18 s( 20.01%)p 4.00( 79.99%) 215. (0.00005) RY*( 4) H 18 s( 2.81%)p34.57( 97.19%) 216. (0.00003) RY*( 5) H 18 s( 35.49%)p 1.82( 64.51%) 217. (0.00452) BD*( 1) C 1 - C 2 ( 47.66%) 0.6904* C 1 s( 31.94%)p 2.13( 67.99%)d 0.00( 0.08%) -0.0001 -0.5647 -0.0204 0.0078 0.0002 0.0000 0.0000 0.0000 0.0000 -0.6833 0.0120 0.0109 0.0048 -0.4609 -0.0149 0.0056 0.0010 -0.0000 0.0000 -0.0000 0.0000 -0.0223 -0.0006 0.0143 -0.0028 -0.0068 0.0041 ( 52.34%) -0.7234* C 2 s( 28.33%)p 2.53( 71.54%)d 0.00( 0.13%) -0.0002 -0.5317 -0.0239 -0.0003 0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.7402 -0.0123 -0.0137 -0.0035 0.4082 -0.0225 -0.0054 0.0008 -0.0000 0.0000 0.0000 -0.0000 -0.0225 -0.0005 0.0269 -0.0033 0.0048 0.0000 218. (0.04305) BD*( 1) C 1 - N 6 ( 65.98%) 0.8123* C 1 s( 21.04%)p 3.74( 78.77%)d 0.01( 0.20%) 0.0002 0.4581 0.0227 0.0040 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7235 0.0275 0.0078 0.0050 0.5128 -0.0175 -0.0031 0.0009 -0.0000 0.0000 -0.0000 0.0000 -0.0348 -0.0041 -0.0269 -0.0010 0.0008 -0.0025 ( 34.02%) -0.5833* N 6 s( 31.04%)p 2.22( 68.90%)d 0.00( 0.06%) -0.0001 0.5571 -0.0090 0.0010 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7068 0.0169 0.0044 -0.0014 -0.4348 -0.0066 -0.0044 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0015 -0.0204 0.0046 -0.0020 -0.0022 219. (0.01515) BD*( 1) C 1 - H 17 ( 38.61%) 0.6214* C 1 s( 23.58%)p 3.24( 76.29%)d 0.01( 0.13%) 0.0002 -0.4853 0.0156 -0.0029 -0.0000 -0.7064 -0.0126 -0.0046 -0.0037 0.0565 0.0129 0.0002 -0.0009 0.5102 0.0004 0.0035 0.0007 0.0103 -0.0030 0.0265 -0.0004 -0.0078 0.0018 -0.0210 -0.0008 0.0043 -0.0031 ( 61.39%) -0.7835* H 17 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 -0.0001 0.0132 0.0010 -0.0139 220. (0.01515) BD*( 1) C 1 - H 18 ( 38.61%) 0.6214* C 1 s( 23.58%)p 3.24( 76.29%)d 0.01( 0.13%) 0.0002 -0.4853 0.0156 -0.0029 -0.0000 0.7064 0.0126 0.0046 0.0037 0.0565 0.0129 0.0002 -0.0009 0.5102 0.0004 0.0035 0.0007 -0.0103 0.0030 -0.0265 0.0004 -0.0078 0.0018 -0.0210 -0.0008 0.0043 -0.0031 ( 61.39%) -0.7835* H 18 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 -0.0001 -0.0132 0.0010 -0.0139 221. (0.00417) BD*( 1) C 2 - H 3 ( 37.63%) 0.6135* C 2 s( 23.45%)p 3.26( 76.46%)d 0.00( 0.09%) 0.0001 -0.4842 0.0031 -0.0021 -0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.6618 0.0025 -0.0067 -0.0002 0.5710 0.0208 0.0020 0.0004 -0.0000 0.0000 0.0000 -0.0000 0.0231 0.0046 0.0144 -0.0006 -0.0132 0.0036 ( 62.37%) -0.7897* H 3 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0001 -0.0003 -0.0000 0.0133 -0.0090 222. (0.00719) BD*( 1) C 2 - H 4 ( 39.01%) 0.6246* C 2 s( 24.12%)p 3.14( 75.77%)d 0.00( 0.11%) 0.0000 0.4911 -0.0083 -0.0012 -0.0001 -0.7065 -0.0057 -0.0020 -0.0015 0.0745 -0.0219 0.0024 -0.0002 0.5024 0.0004 0.0001 -0.0000 0.0043 -0.0057 -0.0273 -0.0003 0.0002 0.0002 0.0175 0.0021 -0.0032 0.0015 ( 60.99%) -0.7809* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0010 0.0001 0.0132 -0.0050 -0.0082 223. (0.00719) BD*( 1) C 2 - H 5 ( 39.01%) 0.6246* C 2 s( 24.12%)p 3.14( 75.77%)d 0.00( 0.11%) -0.0000 -0.4911 0.0083 0.0012 0.0001 -0.7065 -0.0057 -0.0020 -0.0015 -0.0745 0.0219 -0.0024 0.0002 -0.5024 -0.0004 -0.0001 0.0000 0.0043 -0.0057 -0.0273 -0.0003 -0.0002 -0.0002 -0.0175 -0.0021 0.0032 -0.0015 ( 60.99%) -0.7809* H 5 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0010 -0.0001 0.0132 0.0050 0.0082 224. (0.04305) BD*( 1) N 6 - C 7 ( 34.02%) 0.5833* N 6 s( 31.04%)p 2.22( 68.90%)d 0.00( 0.06%) -0.0001 0.5571 -0.0090 0.0010 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.7068 -0.0169 -0.0044 0.0014 -0.4348 -0.0066 -0.0044 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 0.0122 0.0015 -0.0204 0.0046 -0.0020 -0.0022 ( 65.98%) -0.8123* C 7 s( 21.04%)p 3.74( 78.77%)d 0.01( 0.20%) 0.0002 0.4581 0.0227 0.0040 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.7235 -0.0275 -0.0078 -0.0050 0.5128 -0.0175 -0.0031 0.0009 -0.0000 0.0000 0.0000 -0.0000 0.0348 0.0041 -0.0269 -0.0010 0.0008 -0.0025 225. (0.01650) BD*( 1) N 6 - C 14 ( 36.45%) 0.6037* N 6 s( 37.83%)p 1.64( 62.05%)d 0.00( 0.12%) -0.0000 -0.6147 -0.0204 0.0011 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.7874 0.0222 -0.0046 -0.0041 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0025 -0.0030 -0.0346 -0.0011 ( 63.55%) -0.7972* C 14 s( 33.32%)p 1.99( 66.45%)d 0.01( 0.23%) -0.0001 -0.5756 -0.0425 -0.0011 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8131 -0.0579 -0.0066 0.0058 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0017 0.0011 -0.0470 -0.0085 226. (0.08069) BD*( 2) N 6 - C 14 ( 33.39%) 0.5778* N 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 0.0062 0.0131 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0273 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 66.61%) -0.8162* C 14 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9990 -0.0094 -0.0180 -0.0056 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0395 0.0047 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 227. (0.00452) BD*( 1) C 7 - C 8 ( 47.66%) 0.6904* C 7 s( 31.94%)p 2.13( 67.99%)d 0.00( 0.08%) -0.0001 -0.5647 -0.0204 0.0078 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.6833 -0.0120 -0.0109 -0.0048 -0.4609 -0.0149 0.0056 0.0010 -0.0000 0.0000 0.0000 -0.0000 0.0223 0.0006 0.0143 -0.0028 -0.0068 0.0041 ( 52.34%) -0.7234* C 8 s( 28.33%)p 2.53( 71.54%)d 0.00( 0.13%) -0.0002 -0.5317 -0.0239 -0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7402 0.0123 0.0137 0.0035 0.4082 -0.0225 -0.0054 0.0008 -0.0000 0.0000 0.0000 -0.0000 0.0225 0.0005 0.0269 -0.0033 0.0048 0.0000 228. (0.01515) BD*( 1) C 7 - H 12 ( 38.61%) 0.6214* C 7 s( 23.58%)p 3.24( 76.29%)d 0.01( 0.13%) 0.0002 -0.4853 0.0156 -0.0029 -0.0000 0.7064 0.0126 0.0046 0.0037 -0.0565 -0.0129 -0.0002 0.0009 0.5102 0.0004 0.0035 0.0007 0.0103 -0.0030 -0.0265 0.0004 0.0078 -0.0018 -0.0210 -0.0008 0.0043 -0.0031 ( 61.39%) -0.7835* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 -0.0001 -0.0132 -0.0010 -0.0139 229. (0.01515) BD*( 1) C 7 - H 13 ( 38.61%) 0.6214* C 7 s( 23.58%)p 3.24( 76.29%)d 0.01( 0.13%) 0.0002 -0.4853 0.0156 -0.0029 -0.0000 -0.7064 -0.0126 -0.0046 -0.0037 -0.0565 -0.0129 -0.0002 0.0009 0.5102 0.0004 0.0035 0.0007 -0.0103 0.0030 0.0265 -0.0004 0.0078 -0.0018 -0.0210 -0.0008 0.0043 -0.0031 ( 61.39%) -0.7835* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 -0.0001 0.0132 -0.0010 -0.0139 230. (0.00417) BD*( 1) C 8 - H 9 ( 37.63%) 0.6135* C 8 s( 23.45%)p 3.26( 76.46%)d 0.00( 0.09%) -0.0001 0.4842 -0.0031 0.0021 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.6618 0.0025 -0.0067 -0.0002 -0.5710 -0.0208 -0.0020 -0.0004 0.0000 -0.0000 -0.0000 0.0000 0.0231 0.0046 -0.0144 0.0006 0.0132 -0.0036 ( 62.37%) -0.7897* H 9 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0001 0.0003 -0.0000 0.0133 0.0090 231. (0.00719) BD*( 1) C 8 - H 10 ( 39.01%) 0.6246* C 8 s( 24.12%)p 3.14( 75.77%)d 0.00( 0.11%) -0.0000 -0.4911 0.0083 0.0012 0.0001 -0.7065 -0.0057 -0.0020 -0.0015 0.0745 -0.0219 0.0024 -0.0002 -0.5024 -0.0004 -0.0001 0.0000 -0.0043 0.0057 -0.0273 -0.0003 0.0002 0.0002 -0.0175 -0.0021 0.0032 -0.0015 ( 60.99%) -0.7809* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0010 -0.0001 0.0132 -0.0050 0.0082 232. (0.00719) BD*( 1) C 8 - H 11 ( 39.01%) 0.6246* C 8 s( 24.12%)p 3.14( 75.77%)d 0.00( 0.11%) 0.0000 0.4911 -0.0083 -0.0012 -0.0001 -0.7065 -0.0057 -0.0020 -0.0015 -0.0745 0.0219 -0.0024 0.0002 0.5024 0.0004 0.0001 -0.0000 -0.0043 0.0057 -0.0273 -0.0003 -0.0002 -0.0002 0.0175 0.0021 -0.0032 0.0015 ( 60.99%) -0.7809* H 11 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0010 0.0001 0.0132 0.0050 -0.0082 233. (0.00934) BD*( 1) C 14 - H 15 ( 38.81%) 0.6230* C 14 s( 33.36%)p 1.99( 66.53%)d 0.00( 0.11%) 0.0003 -0.5775 0.0112 0.0006 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7065 -0.0227 0.0068 0.0029 -0.4067 0.0146 -0.0023 0.0028 -0.0000 -0.0000 -0.0000 -0.0000 -0.0176 -0.0015 0.0249 -0.0026 0.0109 0.0000 ( 61.19%) -0.7822* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 0.0002 -0.0000 0.0170 0.0109 234. (0.00934) BD*( 1) C 14 - H 16 ( 38.81%) 0.6230* C 14 s( 33.36%)p 1.99( 66.53%)d 0.00( 0.11%) 0.0003 -0.5775 0.0112 0.0006 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7065 0.0227 -0.0068 -0.0029 -0.4067 0.0146 -0.0023 0.0028 -0.0000 -0.0000 -0.0000 -0.0000 0.0176 0.0015 0.0249 -0.0026 0.0109 0.0000 ( 61.19%) -0.7822* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 0.0002 -0.0000 -0.0170 0.0109 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 58.7 90.0 54.4 90.0 4.3 118.2 270.0 3.1 2. BD ( 1) C 1 - N 6 57.0 270.0 54.2 270.0 2.8 121.4 90.0 1.6 3. BD ( 1) C 1 - H 17 126.1 355.2 125.2 354.6 1.0 -- -- -- 4. BD ( 1) C 1 - H 18 126.1 184.8 125.2 185.4 1.0 -- -- -- 6. BD ( 1) C 2 - H 4 55.4 172.8 55.0 175.6 2.4 -- -- -- 7. BD ( 1) C 2 - H 5 55.4 7.2 55.0 4.4 2.4 -- -- -- 8. BD ( 1) N 6 - C 7 123.0 270.0 121.4 270.0 1.6 54.2 90.0 2.8 10. BD ( 2) N 6 - C 14 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 11. BD ( 1) C 7 - C 8 58.7 270.0 54.4 270.0 4.3 118.2 90.0 3.1 12. BD ( 1) C 7 - H 12 126.1 175.2 125.2 174.6 1.0 -- -- -- 13. BD ( 1) C 7 - H 13 126.1 4.8 125.2 5.4 1.0 -- -- -- 15. BD ( 1) C 8 - H 10 55.4 352.8 55.0 355.6 2.4 -- -- -- 16. BD ( 1) C 8 - H 11 55.4 187.2 55.0 184.4 2.4 -- -- -- 17. BD ( 1) C 14 - H 15 60.0 90.0 61.4 90.0 1.5 -- -- -- 18. BD ( 1) C 14 - H 16 60.0 270.0 61.4 270.0 1.5 -- -- -- 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 /219. BD*( 1) C 1 - H 17 0.57 1.02 0.022 1. BD ( 1) C 1 - C 2 /220. BD*( 1) C 1 - H 18 0.57 1.02 0.022 1. BD ( 1) C 1 - C 2 /224. BD*( 1) N 6 - C 7 2.67 0.90 0.044 2. BD ( 1) C 1 - N 6 /106. RY*( 1) C 7 1.34 1.88 0.045 2. BD ( 1) C 1 - N 6 /175. RY*( 1) C 14 1.65 1.96 0.051 2. BD ( 1) C 1 - N 6 /176. RY*( 2) C 14 0.97 2.08 0.040 2. BD ( 1) C 1 - N 6 /221. BD*( 1) C 2 - H 3 0.56 1.18 0.023 2. BD ( 1) C 1 - N 6 /225. BD*( 1) N 6 - C 14 1.70 1.30 0.042 2. BD ( 1) C 1 - N 6 /227. BD*( 1) C 7 - C 8 1.11 1.14 0.032 2. BD ( 1) C 1 - N 6 /233. BD*( 1) C 14 - H 15 0.69 1.13 0.025 2. BD ( 1) C 1 - N 6 /234. BD*( 1) C 14 - H 16 2.30 1.13 0.046 3. BD ( 1) C 1 - H 17 /222. BD*( 1) C 2 - H 4 2.62 0.93 0.044 3. BD ( 1) C 1 - H 17 /225. BD*( 1) N 6 - C 14 2.50 1.06 0.046 3. BD ( 1) C 1 - H 17 /226. BD*( 2) N 6 - C 14 3.49 0.46 0.036 4. BD ( 1) C 1 - H 18 /223. BD*( 1) C 2 - H 5 2.62 0.93 0.044 4. BD ( 1) C 1 - H 18 /225. BD*( 1) N 6 - C 14 2.50 1.06 0.046 4. BD ( 1) C 1 - H 18 /226. BD*( 2) N 6 - C 14 3.49 0.46 0.036 5. BD ( 1) C 2 - H 3 /218. BD*( 1) C 1 - N 6 6.14 0.75 0.061 6. BD ( 1) C 2 - H 4 /219. BD*( 1) C 1 - H 17 2.66 0.88 0.043 7. BD ( 1) C 2 - H 5 /220. BD*( 1) C 1 - H 18 2.66 0.88 0.043 8. BD ( 1) N 6 - C 7 / 25. RY*( 1) C 1 1.34 1.88 0.045 8. BD ( 1) N 6 - C 7 /175. RY*( 1) C 14 1.65 1.96 0.051 8. BD ( 1) N 6 - C 7 /176. RY*( 2) C 14 0.97 2.08 0.040 8. BD ( 1) N 6 - C 7 /217. BD*( 1) C 1 - C 2 1.11 1.14 0.032 8. BD ( 1) N 6 - C 7 /225. BD*( 1) N 6 - C 14 1.70 1.30 0.042 8. BD ( 1) N 6 - C 7 /230. BD*( 1) C 8 - H 9 0.56 1.18 0.023 8. BD ( 1) N 6 - C 7 /233. BD*( 1) C 14 - H 15 2.30 1.13 0.046 8. BD ( 1) N 6 - C 7 /234. BD*( 1) C 14 - H 16 0.69 1.13 0.025 9. BD ( 1) N 6 - C 14 / 25. RY*( 1) C 1 1.20 2.09 0.045 9. BD ( 1) N 6 - C 14 /106. RY*( 1) C 7 1.20 2.09 0.045 9. BD ( 1) N 6 - C 14 /218. BD*( 1) C 1 - N 6 1.61 1.23 0.040 9. BD ( 1) N 6 - C 14 /224. BD*( 1) N 6 - C 7 1.61 1.23 0.040 10. BD ( 2) N 6 - C 14 / 26. RY*( 2) C 1 0.92 1.25 0.030 10. BD ( 2) N 6 - C 14 /107. RY*( 2) C 7 0.92 1.25 0.030 10. BD ( 2) N 6 - C 14 /219. BD*( 1) C 1 - H 17 2.11 0.80 0.037 10. BD ( 2) N 6 - C 14 /220. BD*( 1) C 1 - H 18 2.11 0.80 0.037 10. BD ( 2) N 6 - C 14 /228. BD*( 1) C 7 - H 12 2.11 0.80 0.037 10. BD ( 2) N 6 - C 14 /229. BD*( 1) C 7 - H 13 2.11 0.80 0.037 11. BD ( 1) C 7 - C 8 /218. BD*( 1) C 1 - N 6 2.67 0.90 0.044 11. BD ( 1) C 7 - C 8 /228. BD*( 1) C 7 - H 12 0.57 1.02 0.022 11. BD ( 1) C 7 - C 8 /229. BD*( 1) C 7 - H 13 0.57 1.02 0.022 12. BD ( 1) C 7 - H 12 /225. BD*( 1) N 6 - C 14 2.50 1.06 0.046 12. BD ( 1) C 7 - H 12 /226. BD*( 2) N 6 - C 14 3.49 0.46 0.036 12. BD ( 1) C 7 - H 12 /231. BD*( 1) C 8 - H 10 2.62 0.93 0.044 13. BD ( 1) C 7 - H 13 /225. BD*( 1) N 6 - C 14 2.50 1.06 0.046 13. BD ( 1) C 7 - H 13 /226. BD*( 2) N 6 - C 14 3.49 0.46 0.036 13. BD ( 1) C 7 - H 13 /232. BD*( 1) C 8 - H 11 2.62 0.93 0.044 14. BD ( 1) C 8 - H 9 /224. BD*( 1) N 6 - C 7 6.14 0.75 0.061 15. BD ( 1) C 8 - H 10 /228. BD*( 1) C 7 - H 12 2.66 0.88 0.043 16. BD ( 1) C 8 - H 11 /229. BD*( 1) C 7 - H 13 2.66 0.88 0.043 17. BD ( 1) C 14 - H 15 / 84. RY*( 1) N 6 1.16 2.10 0.044 17. BD ( 1) C 14 - H 15 / 85. RY*( 2) N 6 1.02 2.01 0.041 17. BD ( 1) C 14 - H 15 /221. BD*( 1) C 2 - H 3 0.50 1.01 0.020 17. BD ( 1) C 14 - H 15 /224. BD*( 1) N 6 - C 7 7.61 0.85 0.072 17. BD ( 1) C 14 - H 15 /225. BD*( 1) N 6 - C 14 0.72 1.13 0.025 18. BD ( 1) C 14 - H 16 / 84. RY*( 1) N 6 1.16 2.10 0.044 18. BD ( 1) C 14 - H 16 / 85. RY*( 2) N 6 1.02 2.01 0.041 18. BD ( 1) C 14 - H 16 /218. BD*( 1) C 1 - N 6 7.61 0.85 0.072 18. BD ( 1) C 14 - H 16 /225. BD*( 1) N 6 - C 14 0.72 1.13 0.025 18. BD ( 1) C 14 - H 16 /230. BD*( 1) C 8 - H 9 0.50 1.01 0.020 19. CR ( 1) C 1 / 50. RY*( 4) C 2 0.51 11.18 0.067 19. CR ( 1) C 1 /218. BD*( 1) C 1 - N 6 0.55 10.36 0.068 19. CR ( 1) C 1 /224. BD*( 1) N 6 - C 7 0.58 10.36 0.070 19. CR ( 1) C 1 /225. BD*( 1) N 6 - C 14 0.98 10.64 0.092 20. CR ( 1) C 2 / 25. RY*( 1) C 1 0.85 11.14 0.087 20. CR ( 1) C 2 / 69. RY*( 1) H 3 0.53 11.17 0.069 21. CR ( 1) N 6 / 27. RY*( 3) C 1 0.78 15.46 0.098 21. CR ( 1) N 6 /108. RY*( 3) C 7 0.78 15.46 0.098 21. CR ( 1) N 6 /176. RY*( 2) C 14 2.50 15.58 0.176 21. CR ( 1) N 6 /225. BD*( 1) N 6 - C 14 0.81 14.80 0.098 22. CR ( 1) C 7 /131. RY*( 4) C 8 0.51 11.18 0.067 22. CR ( 1) C 7 /218. BD*( 1) C 1 - N 6 0.58 10.36 0.070 22. CR ( 1) C 7 /224. BD*( 1) N 6 - C 7 0.55 10.36 0.068 22. CR ( 1) C 7 /225. BD*( 1) N 6 - C 14 0.98 10.64 0.092 23. CR ( 1) C 8 /106. RY*( 1) C 7 0.85 11.14 0.087 23. CR ( 1) C 8 /150. RY*( 1) H 9 0.53 11.17 0.069 24. CR ( 1) C 14 / 85. RY*( 2) N 6 2.06 11.55 0.138 24. CR ( 1) C 14 /197. RY*( 1) H 15 0.56 11.26 0.071 24. CR ( 1) C 14 /202. RY*( 1) H 16 0.56 11.26 0.071 24. CR ( 1) C 14 /218. BD*( 1) C 1 - N 6 1.65 10.40 0.118 24. CR ( 1) C 14 /224. BD*( 1) N 6 - C 7 1.65 10.40 0.118 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H12N) 1. BD ( 1) C 1 - C 2 1.99069 -0.81457 224(v),219(g),220(g) 2. BD ( 1) C 1 - N 6 1.98299 -0.93555 234(v),225(g),175(v),106(v) 227(v),176(v),233(v),221(v) 3. BD ( 1) C 1 - H 17 1.96633 -0.69458 226(v),222(v),225(v) 4. BD ( 1) C 1 - H 18 1.96633 -0.69458 226(v),223(v),225(v) 5. BD ( 1) C 2 - H 3 1.97418 -0.65942 218(v) 6. BD ( 1) C 2 - H 4 1.98581 -0.67009 219(v) 7. BD ( 1) C 2 - H 5 1.98581 -0.67009 220(v) 8. BD ( 1) N 6 - C 7 1.98299 -0.93555 233(v),225(g),175(v),25(v) 217(v),176(v),234(v),230(v) 9. BD ( 1) N 6 - C 14 1.99200 -1.14391 218(g),224(g),25(v),106(v) 10. BD ( 2) N 6 - C 14 1.97703 -0.58964 219(v),220(v),228(v),229(v) 26(v),107(v) 11. BD ( 1) C 7 - C 8 1.99069 -0.81457 218(v),228(g),229(g) 12. BD ( 1) C 7 - H 12 1.96633 -0.69458 226(v),231(v),225(v) 13. BD ( 1) C 7 - H 13 1.96633 -0.69458 226(v),232(v),225(v) 14. BD ( 1) C 8 - H 9 1.97418 -0.65942 224(v) 15. BD ( 1) C 8 - H 10 1.98581 -0.67009 228(v) 16. BD ( 1) C 8 - H 11 1.98581 -0.67009 229(v) 17. BD ( 1) C 14 - H 15 1.98304 -0.76468 224(v),84(v),85(v),225(g) 221(r) 18. BD ( 1) C 14 - H 16 1.98304 -0.76468 218(v),84(v),85(v),225(g) 230(r) 19. CR ( 1) C 1 1.99925 -10.26872 225(v),224(v),218(g),50(v) 20. CR ( 1) C 2 1.99934 -10.19364 25(v),69(v) 21. CR ( 1) N 6 1.99929 -14.43421 176(v),225(g),27(v),108(v) 22. CR ( 1) C 7 1.99925 -10.26872 225(v),218(v),224(g),131(v) 23. CR ( 1) C 8 1.99934 -10.19364 106(v),150(v) 24. CR ( 1) C 14 1.99923 -10.30660 85(v),218(v),224(v),197(v) 202(v) 25. RY*( 1) C 1 0.00338 0.94368 26. RY*( 2) C 1 0.00206 0.66320 27. RY*( 3) C 1 0.00121 1.02762 28. RY*( 4) C 1 0.00068 1.55957 29. RY*( 5) C 1 0.00064 0.70950 30. RY*( 6) C 1 0.00031 1.36179 31. RY*( 7) C 1 0.00024 3.14787 32. RY*( 8) C 1 0.00018 0.64558 33. RY*( 9) C 1 0.00012 1.47514 34. RY*( 10) C 1 0.00008 1.55576 35. RY*( 11) C 1 0.00004 1.27475 36. RY*( 12) C 1 0.00002 2.93516 37. RY*( 13) C 1 0.00000 0.57324 38. RY*( 14) C 1 0.00000 1.32060 39. RY*( 15) C 1 0.00000 1.40246 40. RY*( 16) C 1 0.00000 2.88262 41. RY*( 17) C 1 0.00000 2.79675 42. RY*( 18) C 1 0.00000 22.36471 43. RY*( 19) C 1 0.00000 1.04711 44. RY*( 20) C 1 0.00000 3.13412 45. RY*( 21) C 1 0.00000 2.79787 46. RY*( 22) C 1 0.00000 2.44934 47. RY*( 1) C 2 0.00153 0.76506 48. RY*( 2) C 2 0.00114 0.77750 49. RY*( 3) C 2 0.00062 1.20311 50. RY*( 4) C 2 0.00022 0.91515 51. RY*( 5) C 2 0.00015 0.53229 52. RY*( 6) C 2 0.00009 0.68135 53. RY*( 7) C 2 0.00005 1.64823 54. RY*( 8) C 2 0.00003 2.08775 55. RY*( 9) C 2 0.00001 1.19606 56. RY*( 10) C 2 0.00000 0.67356 57. RY*( 11) C 2 0.00000 0.33814 58. RY*( 12) C 2 0.00000 3.01381 59. RY*( 13) C 2 0.00000 23.04742 60. RY*( 14) C 2 0.00000 2.89208 61. RY*( 15) C 2 0.00000 1.54187 62. RY*( 16) C 2 0.00000 2.76024 63. RY*( 17) C 2 0.00001 1.08166 64. RY*( 18) C 2 0.00000 2.98919 65. RY*( 19) C 2 0.00000 1.68879 66. RY*( 20) C 2 0.00000 3.19120 67. RY*( 21) C 2 0.00000 1.33196 68. RY*( 22) C 2 0.00000 2.63267 69. RY*( 1) H 3 0.00037 0.97471 70. RY*( 2) H 3 0.00012 1.78843 71. RY*( 3) H 3 0.00011 1.85473 72. RY*( 4) H 3 0.00007 1.96037 73. RY*( 5) H 3 0.00001 2.30579 74. RY*( 1) H 4 0.00069 0.61957 75. RY*( 2) H 4 0.00014 1.90465 76. RY*( 3) H 4 0.00011 1.88787 77. RY*( 4) H 4 0.00006 1.97221 78. RY*( 5) H 4 0.00003 2.57187 79. RY*( 1) H 5 0.00069 0.61957 80. RY*( 2) H 5 0.00014 1.90465 81. RY*( 3) H 5 0.00011 1.88787 82. RY*( 4) H 5 0.00006 1.97221 83. RY*( 5) H 5 0.00003 2.57187 84. RY*( 1) N 6 0.00299 1.33244 85. RY*( 2) N 6 0.00193 1.24560 86. RY*( 3) N 6 0.00182 0.93534 87. RY*( 4) N 6 0.00079 2.29022 88. RY*( 5) N 6 0.00063 1.49397 89. RY*( 6) N 6 0.00034 1.83067 90. RY*( 7) N 6 0.00021 1.81714 91. RY*( 8) N 6 0.00020 2.97116 92. RY*( 9) N 6 0.00015 3.62377 93. RY*( 10) N 6 0.00010 2.69755 94. RY*( 11) N 6 0.00007 1.32230 95. RY*( 12) N 6 0.00005 0.73903 96. RY*( 13) N 6 0.00001 1.26238 97. RY*( 14) N 6 0.00002 2.25152 98. RY*( 15) N 6 0.00002 4.15863 99. RY*( 16) N 6 0.00000 4.41682 100. RY*( 17) N 6 0.00001 3.21245 101. RY*( 18) N 6 0.00001 3.18245 102. RY*( 19) N 6 0.00000 3.46721 103. RY*( 20) N 6 0.00000 4.75467 104. RY*( 21) N 6 0.00000 34.29385 105. RY*( 22) N 6 0.00000 0.89826 106. RY*( 1) C 7 0.00338 0.94368 107. RY*( 2) C 7 0.00206 0.66320 108. RY*( 3) C 7 0.00121 1.02762 109. RY*( 4) C 7 0.00068 1.55957 110. RY*( 5) C 7 0.00064 0.70950 111. RY*( 6) C 7 0.00031 1.36179 112. RY*( 7) C 7 0.00024 3.14787 113. RY*( 8) C 7 0.00018 0.64558 114. RY*( 9) C 7 0.00012 1.47514 115. RY*( 10) C 7 0.00008 1.55576 116. RY*( 11) C 7 0.00004 1.27475 117. RY*( 12) C 7 0.00002 2.93516 118. RY*( 13) C 7 0.00000 0.57324 119. RY*( 14) C 7 0.00000 1.32060 120. RY*( 15) C 7 0.00000 1.40246 121. RY*( 16) C 7 0.00000 2.88262 122. RY*( 17) C 7 0.00000 2.79675 123. RY*( 18) C 7 0.00000 22.36471 124. RY*( 19) C 7 0.00000 1.04711 125. RY*( 20) C 7 0.00000 3.13412 126. RY*( 21) C 7 0.00000 2.79787 127. RY*( 22) C 7 0.00000 2.44934 128. RY*( 1) C 8 0.00153 0.76506 129. RY*( 2) C 8 0.00114 0.77750 130. RY*( 3) C 8 0.00062 1.20311 131. RY*( 4) C 8 0.00022 0.91515 132. RY*( 5) C 8 0.00015 0.53229 133. RY*( 6) C 8 0.00009 0.68135 134. RY*( 7) C 8 0.00005 1.64823 135. RY*( 8) C 8 0.00003 2.08775 136. RY*( 9) C 8 0.00001 1.19606 137. RY*( 10) C 8 0.00000 0.67356 138. RY*( 11) C 8 0.00000 0.33814 139. RY*( 12) C 8 0.00000 3.01381 140. RY*( 13) C 8 0.00000 23.04742 141. RY*( 14) C 8 0.00000 2.89208 142. RY*( 15) C 8 0.00000 1.54187 143. RY*( 16) C 8 0.00000 2.76024 144. RY*( 17) C 8 0.00001 1.08166 145. RY*( 18) C 8 0.00000 2.98919 146. RY*( 19) C 8 0.00000 1.68879 147. RY*( 20) C 8 0.00000 3.19120 148. RY*( 21) C 8 0.00000 1.33196 149. RY*( 22) C 8 0.00000 2.63267 150. RY*( 1) H 9 0.00037 0.97471 151. RY*( 2) H 9 0.00012 1.78843 152. RY*( 3) H 9 0.00011 1.85473 153. RY*( 4) H 9 0.00007 1.96037 154. RY*( 5) H 9 0.00001 2.30579 155. RY*( 1) H 10 0.00069 0.61957 156. RY*( 2) H 10 0.00014 1.90465 157. RY*( 3) H 10 0.00011 1.88787 158. RY*( 4) H 10 0.00006 1.97221 159. RY*( 5) H 10 0.00003 2.57187 160. RY*( 1) H 11 0.00069 0.61957 161. RY*( 2) H 11 0.00014 1.90465 162. RY*( 3) H 11 0.00011 1.88787 163. RY*( 4) H 11 0.00006 1.97221 164. RY*( 5) H 11 0.00003 2.57187 165. RY*( 1) H 12 0.00094 0.68174 166. RY*( 2) H 12 0.00015 1.88824 167. RY*( 3) H 12 0.00008 2.10863 168. RY*( 4) H 12 0.00005 2.45577 169. RY*( 5) H 12 0.00003 2.06493 170. RY*( 1) H 13 0.00094 0.68174 171. RY*( 2) H 13 0.00015 1.88824 172. RY*( 3) H 13 0.00008 2.10863 173. RY*( 4) H 13 0.00005 2.45577 174. RY*( 5) H 13 0.00003 2.06493 175. RY*( 1) C 14 0.00396 1.02785 176. RY*( 2) C 14 0.00167 1.14084 177. RY*( 3) C 14 0.00160 0.36112 178. RY*( 4) C 14 0.00036 0.48633 179. RY*( 5) C 14 0.00027 0.42085 180. RY*( 6) C 14 0.00025 0.51724 181. RY*( 7) C 14 0.00015 1.08069 182. RY*( 8) C 14 0.00015 0.21597 183. RY*( 9) C 14 0.00014 1.55127 184. RY*( 10) C 14 0.00008 2.19383 185. RY*( 11) C 14 0.00004 3.01230 186. RY*( 12) C 14 0.00001 2.43177 187. RY*( 13) C 14 0.00002 1.09969 188. RY*( 14) C 14 0.00000 2.99863 189. RY*( 15) C 14 0.00000 1.43333 190. RY*( 16) C 14 0.00000 2.44181 191. RY*( 17) C 14 0.00000 21.02631 192. RY*( 18) C 14 0.00000 1.12776 193. RY*( 19) C 14 0.00000 2.53317 194. RY*( 20) C 14 0.00000 2.93675 195. RY*( 21) C 14 0.00000 2.87319 196. RY*( 22) C 14 0.00000 2.73257 197. RY*( 1) H 15 0.00063 0.94893 198. RY*( 2) H 15 0.00016 1.61245 199. RY*( 3) H 15 0.00013 2.08824 200. RY*( 4) H 15 0.00003 2.30492 201. RY*( 5) H 15 0.00002 2.05155 202. RY*( 1) H 16 0.00063 0.94893 203. RY*( 2) H 16 0.00016 1.61245 204. RY*( 3) H 16 0.00013 2.08824 205. RY*( 4) H 16 0.00003 2.30492 206. RY*( 5) H 16 0.00002 2.05155 207. RY*( 1) H 17 0.00094 0.68174 208. RY*( 2) H 17 0.00015 1.88824 209. RY*( 3) H 17 0.00008 2.10863 210. RY*( 4) H 17 0.00005 2.45577 211. RY*( 5) H 17 0.00003 2.06493 212. RY*( 1) H 18 0.00094 0.68174 213. RY*( 2) H 18 0.00015 1.88824 214. RY*( 3) H 18 0.00008 2.10863 215. RY*( 4) H 18 0.00005 2.45577 216. RY*( 5) H 18 0.00003 2.06493 217. BD*( 1) C 1 - C 2 0.00452 0.20820 218. BD*( 1) C 1 - N 6 0.04305 0.08952 219. BD*( 1) C 1 - H 17 0.01515 0.20952 220. BD*( 1) C 1 - H 18 0.01515 0.20952 221. BD*( 1) C 2 - H 3 0.00417 0.24843 222. BD*( 1) C 2 - H 4 0.00719 0.23489 223. BD*( 1) C 2 - H 5 0.00719 0.23489 224. BD*( 1) N 6 - C 7 0.04305 0.08952 225. BD*( 1) N 6 - C 14 0.01650 0.36735 226. BD*( 2) N 6 - C 14 0.08069 -0.23056 227. BD*( 1) C 7 - C 8 0.00452 0.20820 228. BD*( 1) C 7 - H 12 0.01515 0.20952 229. BD*( 1) C 7 - H 13 0.01515 0.20952 230. BD*( 1) C 8 - H 9 0.00417 0.24843 231. BD*( 1) C 8 - H 10 0.00719 0.23489 232. BD*( 1) C 8 - H 11 0.00719 0.23489 233. BD*( 1) C 14 - H 15 0.00934 0.19901 234. BD*( 1) C 14 - H 16 0.00934 0.19901 ------------------------------- Total Lewis 47.63511 ( 99.2398%) Valence non-Lewis 0.30870 ( 0.6431%) Rydberg non-Lewis 0.05619 ( 0.1171%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C5H12N1(1+)\ESSELMAN\14-J an-2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C5H12 N(+1) N-ethyl-N-methyleneethanaminium\\1,1\C\C,1,1.51476658\H,2,1.0907 53646,1,107.6354186\H,2,1.091506662,1,112.5027169,3,117.8178074,0\H,2, 1.091506662,1,112.5027169,3,-117.8178074,0\N,1,1.495406769,2,115.71863 87,3,180.,0\C,6,1.495406769,1,113.9745882,2,180.,0\C,7,1.51476658,6,11 5.7186387,1,180.,0\H,8,1.090753646,7,107.6354186,6,180.,0\H,8,1.091506 662,7,112.5027169,6,-62.18219259,0\H,8,1.091506662,7,112.5027169,6,62. 18219259,0\H,7,1.091989136,8,111.3285122,9,59.79791514,0\H,7,1.0919891 36,8,111.3285122,9,-59.79791514,0\C,6,1.270978,1,123.0127059,2,0.,0\H, 14,1.081414472,6,120.0303348,1,0.,0\H,14,1.081414472,6,120.0303348,1,1 80.,0\H,1,1.091989136,2,111.3285122,3,59.79791514,0\H,1,1.091989136,2, 111.3285122,3,-59.79791514,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=- 252.3351935\RMSD=4.330e-09\Dipole=-0.2275107,0.,0.1381582\Quadrupole=1 .538959,-5.2315653,3.6926063,0.,2.0718519,0.\PG=C02V [C2(N1C1),SGV(C4H 4),X(H8)]\\@ The archive entry for this job was punched. DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 0 minutes 43.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 44.1 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 12:30:32 2025.