Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273179/Gau-434369.inp" -scrdir="/scratch/webmo-1704971/273179/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 434370. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Aug-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; -------------------------------------- C5H11(+1) isoamyl tertiary carbocation -------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 H 7 B11 8 A10 9 D9 0 H 7 B12 8 A11 9 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.46278 B2 1.45932 B3 1.09945 B4 1.08676 B5 1.10104 B6 1.46194 B7 1.52214 B8 1.08929 B9 1.09147 B10 1.09094 B11 1.10963 B12 1.10264 B13 1.10294 B14 1.08754 B15 1.09712 A1 119.43447 A2 109.1213 A3 114.32736 A4 108.44396 A5 119.37341 A6 120.16516 A7 109.36524 A8 111.61888 A9 112.16693 A10 111.52132 A11 112.67671 A12 106.98773 A13 114.45326 A14 110.12678 D1 -125.39824 D2 -0.54465 D3 122.92113 D4 179.73265 D5 174.13762 D6 178.65019 D7 -62.53817 D8 59.5226 D9 57.93015 D10 -54.25278 D11 63.8147 D12 -174.74897 D13 -48.39547 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 1.462780 3 6 0 1.270945 0.000000 2.179928 4 1 0 1.288898 -0.846765 2.880968 5 1 0 2.147467 -0.009413 1.537536 6 1 0 1.295360 0.876763 2.845502 7 6 0 -1.273985 0.005945 2.179863 8 6 0 -1.299021 -0.128357 3.695858 9 1 0 -2.329339 -0.078634 4.045909 10 1 0 -0.887753 -1.085461 4.021623 11 1 0 -0.746540 0.672583 4.189224 12 1 0 -1.745178 0.953938 1.847349 13 1 0 -1.924073 -0.729244 1.677173 14 1 0 0.465467 -0.946566 -0.322244 15 1 0 -0.985834 0.090603 -0.450189 16 1 0 0.683987 0.770270 -0.377518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462780 0.000000 3 C 2.523368 1.459315 0.000000 4 H 3.267758 2.095119 1.099450 0.000000 5 H 2.641159 2.148788 1.086760 1.800863 0.000000 6 H 3.247083 2.087723 1.101044 1.723905 1.795040 7 C 2.524851 1.461944 2.544936 2.790525 3.481257 8 C 3.919604 2.586613 2.986510 2.806685 4.068265 9 H 4.669195 3.479161 4.055873 3.877983 5.132106 10 H 4.259082 2.917877 3.038098 2.468983 4.067078 11 H 4.308049 2.905716 2.925727 2.857089 3.983948 12 H 2.714469 2.025718 3.180817 3.676481 4.022028 13 H 2.654573 2.068772 3.315523 3.433091 4.137039 14 H 1.102945 2.073393 2.793859 3.308861 2.676969 15 H 1.087542 2.153956 3.466810 4.141215 3.711957 16 H 1.097121 2.108993 2.734660 3.687607 2.533202 6 7 8 9 10 6 H 0.000000 7 C 2.793373 0.000000 8 C 2.909327 1.522139 0.000000 9 H 3.936013 2.145473 1.089295 0.000000 10 H 3.162209 2.175413 1.091473 1.758540 0.000000 11 H 2.452882 2.181774 1.090940 1.757873 1.771652 12 H 3.201114 1.109630 2.188014 2.498223 3.101902 13 H 3.782723 1.102639 2.197009 2.489668 2.587914 14 H 3.748048 3.192727 4.464082 5.257852 4.551887 15 H 4.084540 2.647143 4.163620 4.695588 4.624916 16 H 3.282220 3.310293 4.618684 5.419177 5.026584 11 12 13 14 15 11 H 0.000000 12 H 2.561409 0.000000 13 H 3.108392 1.701195 0.000000 14 H 4.944082 3.634005 3.123266 0.000000 15 H 4.681891 2.569169 2.465382 1.788396 0.000000 16 H 4.786551 3.299182 3.643112 1.731569 1.804308 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.808263 -0.713859 0.026535 2 6 0 0.531266 -0.001393 -0.010833 3 6 0 0.524017 1.457903 -0.012816 4 1 0 -0.103438 1.816063 0.815925 5 1 0 1.511326 1.910554 0.024271 6 1 0 -0.020086 1.802336 -0.905909 7 6 0 -0.714869 -0.764791 -0.051470 8 6 0 -2.054350 -0.048108 0.043727 9 1 0 -2.860178 -0.777516 -0.028162 10 1 0 -2.165842 0.470912 0.997405 11 1 0 -2.193170 0.673736 -0.762387 12 1 0 -0.626922 -1.339423 -0.996638 13 1 0 -0.613554 -1.576503 0.687903 14 1 0 2.289168 -0.463138 0.986929 15 1 0 1.723866 -1.794233 -0.065203 16 1 0 2.492871 -0.301300 -0.724984 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8672215 3.5024231 2.5753521 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 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 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 **** 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.3380997238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.84D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -196.929604756 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.48655 -10.38724 -10.37984 -10.37924 -10.33510 Alpha occ. eigenvalues -- -1.06501 -0.95261 -0.92628 -0.84384 -0.74510 Alpha occ. eigenvalues -- -0.68326 -0.67766 -0.65657 -0.61870 -0.60218 Alpha occ. eigenvalues -- -0.59455 -0.58701 -0.55994 -0.54351 -0.54129 Alpha virt. eigenvalues -- -0.31286 -0.15829 -0.12150 -0.11652 -0.10982 Alpha virt. eigenvalues -- -0.09615 -0.09086 -0.08352 -0.08142 -0.07787 Alpha virt. eigenvalues -- -0.05999 -0.04905 -0.04422 -0.04046 -0.03802 Alpha virt. eigenvalues -- -0.02644 -0.01234 -0.00918 0.00011 0.00447 Alpha virt. eigenvalues -- 0.01151 0.02629 0.03133 0.05025 0.05644 Alpha virt. eigenvalues -- 0.06285 0.06603 0.07025 0.08302 0.08768 Alpha virt. eigenvalues -- 0.09381 0.11253 0.12132 0.13523 0.14617 Alpha virt. eigenvalues -- 0.16245 0.22596 0.22948 0.24544 0.25714 Alpha virt. eigenvalues -- 0.27800 0.29134 0.30886 0.31665 0.32656 Alpha virt. eigenvalues -- 0.34470 0.34933 0.36001 0.36853 0.37843 Alpha virt. eigenvalues -- 0.39367 0.40146 0.41383 0.43258 0.44579 Alpha virt. eigenvalues -- 0.45844 0.46066 0.46585 0.47381 0.49251 Alpha virt. eigenvalues -- 0.50636 0.53666 0.54211 0.55127 0.57131 Alpha virt. eigenvalues -- 0.62180 0.66461 0.67218 0.69448 0.73053 Alpha virt. eigenvalues -- 0.76550 0.77854 0.78918 0.81067 0.84180 Alpha virt. eigenvalues -- 0.87502 0.93275 0.94894 0.96366 0.97393 Alpha virt. eigenvalues -- 1.00197 1.03106 1.05680 1.09059 1.10827 Alpha virt. eigenvalues -- 1.12681 1.12756 1.14079 1.18865 1.25857 Alpha virt. eigenvalues -- 1.27856 1.29200 1.31535 1.36076 1.44707 Alpha virt. eigenvalues -- 1.48889 1.52412 1.55081 1.56734 1.61652 Alpha virt. eigenvalues -- 1.64241 1.70035 1.72428 1.75508 1.81276 Alpha virt. eigenvalues -- 1.85406 1.86964 1.93796 1.95199 1.98639 Alpha virt. eigenvalues -- 1.98956 2.03340 2.04900 2.07026 2.10491 Alpha virt. eigenvalues -- 2.12226 2.13699 2.15352 2.18636 2.19460 Alpha virt. eigenvalues -- 2.20399 2.23735 2.26773 2.28388 2.33963 Alpha virt. eigenvalues -- 2.41530 2.46050 2.47162 2.49692 2.53695 Alpha virt. eigenvalues -- 2.54909 2.58587 2.60228 2.61514 2.65662 Alpha virt. eigenvalues -- 2.70484 2.73217 2.80605 2.89169 2.92563 Alpha virt. eigenvalues -- 2.93281 2.98552 3.03778 3.08142 3.08577 Alpha virt. eigenvalues -- 3.12005 3.13354 3.18199 3.20065 3.22345 Alpha virt. eigenvalues -- 3.24771 3.24980 3.31284 3.32183 3.33453 Alpha virt. eigenvalues -- 3.36738 3.39118 3.40321 3.43098 3.44642 Alpha virt. eigenvalues -- 3.46517 3.52830 3.63603 3.69329 3.71451 Alpha virt. eigenvalues -- 3.85009 3.96724 3.98282 3.98806 4.05791 Alpha virt. eigenvalues -- 4.07328 4.08851 4.12229 4.27092 4.48974 Alpha virt. eigenvalues -- 4.54635 23.48706 23.71906 23.78239 23.88764 Alpha virt. eigenvalues -- 23.94413 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.48655 -10.38724 -10.37984 -10.37924 -10.33510 1 1 C 1S 0.00091 -0.00073 -0.00744 0.56286 0.00003 2 2S 0.00075 -0.00050 -0.00605 0.46298 0.00007 3 2PX -0.00051 -0.00014 0.00008 -0.00033 -0.00006 4 2PY 0.00028 -0.00003 0.00027 0.00020 -0.00003 5 2PZ -0.00000 0.00003 0.00004 0.00001 -0.00002 6 3S 0.00055 -0.00100 -0.00133 0.02135 -0.00028 7 3PX 0.00133 0.00123 0.00015 0.00014 0.00035 8 3PY -0.00075 -0.00024 -0.00179 0.00050 0.00008 9 3PZ -0.00005 -0.00015 -0.00020 0.00018 0.00006 10 4S 0.00214 0.00152 0.00534 -0.01102 0.00010 11 4PX 0.00073 -0.00061 -0.00246 0.00308 -0.00079 12 4PY -0.00000 0.00061 -0.00109 -0.00174 0.00033 13 4PZ 0.00008 -0.00030 -0.00023 0.00004 -0.00013 14 5S 0.00194 0.03445 -0.00857 -0.03477 0.00121 15 5PX 0.00067 -0.00643 0.00108 0.00662 -0.00063 16 5PY 0.00025 0.00351 -0.00278 -0.00231 -0.00040 17 5PZ 0.00019 -0.00018 0.00023 0.00025 -0.00017 18 6D 0 0.00005 0.00015 0.00014 -0.00015 0.00005 19 6D+1 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 20 6D-1 0.00001 0.00001 0.00001 0.00001 -0.00000 21 6D+2 -0.00007 -0.00011 -0.00004 -0.00002 -0.00007 22 6D-2 0.00007 0.00006 0.00010 -0.00005 0.00003 23 7D 0 0.00078 -0.00108 -0.00121 0.00100 -0.00018 24 7D+1 -0.00010 -0.00013 0.00002 -0.00009 -0.00011 25 7D-1 -0.00006 -0.00000 0.00009 -0.00004 0.00002 26 7D+2 -0.00087 -0.00185 0.00002 -0.00023 -0.00002 27 7D-2 0.00144 -0.00036 0.00112 0.00100 -0.00027 28 2 C 1S 0.56295 -0.00103 -0.00097 -0.00097 0.00001 29 2S 0.46351 -0.00081 -0.00079 -0.00081 0.00005 30 2PX 0.00013 -0.00060 -0.00004 0.00059 -0.00012 31 2PY 0.00004 -0.00042 0.00065 -0.00030 -0.00001 32 2PZ -0.00001 -0.00003 0.00000 0.00002 -0.00001 33 3S 0.01947 0.00047 0.00106 0.00133 -0.00019 34 3PX -0.00060 0.00138 0.00026 -0.00123 0.00050 35 3PY -0.00017 0.00109 -0.00120 0.00048 -0.00004 36 3PZ -0.00004 0.00010 -0.00000 -0.00005 0.00002 37 4S -0.00949 0.00576 -0.00004 -0.00388 -0.00487 38 4PX 0.00139 -0.00577 -0.00249 0.00576 0.00191 39 4PY 0.00001 -0.00177 0.00502 -0.00041 -0.00119 40 4PZ 0.00009 -0.00006 -0.00016 0.00028 0.00019 41 5S 0.06195 0.00444 0.03071 0.03265 -0.02632 42 5PX -0.01229 -0.01780 0.01189 0.00550 0.00571 43 5PY 0.01169 0.01649 0.02356 -0.01758 -0.00024 44 5PZ -0.00028 -0.00038 0.00037 -0.00012 -0.00000 45 6D 0 -0.00077 -0.00001 -0.00008 -0.00008 0.00011 46 6D+1 0.00005 0.00000 -0.00002 0.00000 0.00002 47 6D-1 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 48 6D+2 0.00006 0.00010 -0.00028 0.00015 0.00001 49 6D-2 0.00002 0.00027 0.00003 -0.00021 0.00003 50 7D 0 0.00003 0.00055 0.00127 0.00127 -0.00045 51 7D+1 0.00003 -0.00016 0.00017 -0.00013 -0.00016 52 7D-1 0.00011 -0.00006 -0.00003 0.00014 0.00021 53 7D+2 -0.00060 -0.00200 0.00454 -0.00217 -0.00094 54 7D-2 0.00056 -0.00446 -0.00071 0.00345 -0.00001 55 3 C 1S 0.00093 -0.00056 0.56286 0.00743 0.00007 56 2S 0.00079 -0.00040 0.46296 0.00619 0.00011 57 2PX 0.00001 -0.00028 -0.00002 0.00004 -0.00004 58 2PY -0.00062 -0.00011 -0.00038 -0.00007 -0.00006 59 2PZ -0.00000 -0.00000 -0.00001 -0.00000 0.00001 60 3S 0.00035 -0.00073 0.02168 -0.00053 -0.00078 61 3PX 0.00003 0.00154 -0.00053 -0.00010 0.00019 62 3PY 0.00193 0.00110 -0.00026 0.00078 0.00060 63 3PZ 0.00001 0.00003 -0.00003 0.00003 -0.00006 64 4S 0.00161 0.00080 -0.01239 0.00160 0.00352 65 4PX -0.00147 0.00382 0.00116 -0.00098 -0.00203 66 4PY 0.00103 0.00049 0.00414 -0.00150 -0.00180 67 4PZ -0.00008 0.00008 0.00015 0.00004 -0.00033 68 5S -0.03791 -0.02776 -0.05428 0.01594 0.00908 69 5PX 0.00184 0.00167 -0.00006 -0.00027 -0.00157 70 5PY 0.00857 0.00623 0.01142 -0.00306 -0.00193 71 5PZ -0.00013 0.00001 -0.00003 0.00008 0.00005 72 6D 0 0.00004 0.00013 -0.00017 0.00014 0.00002 73 6D+1 0.00000 -0.00001 -0.00000 -0.00000 0.00001 74 6D-1 0.00000 -0.00000 0.00001 0.00000 -0.00000 75 6D+2 0.00013 0.00009 -0.00005 0.00010 0.00008 76 6D-2 -0.00001 0.00003 0.00005 0.00003 -0.00007 77 7D 0 0.00096 -0.00102 0.00099 -0.00121 0.00011 78 7D+1 -0.00006 0.00015 -0.00006 0.00001 0.00004 79 7D-1 0.00007 0.00002 -0.00001 0.00011 0.00008 80 7D+2 0.00192 0.00113 0.00104 0.00045 -0.00011 81 7D-2 0.00028 -0.00114 -0.00065 0.00182 0.00032 82 4 H 1S -0.00007 0.00006 0.00016 0.00002 0.00012 83 2S -0.00146 0.00037 -0.00346 0.00047 -0.00091 84 3S 0.00034 0.00006 0.00468 0.00005 0.00007 85 4PX -0.00014 0.00014 -0.00122 0.00020 0.00000 86 4PY -0.00003 -0.00014 0.00052 0.00004 0.00009 87 4PZ 0.00027 0.00013 0.00157 0.00005 0.00009 88 5 H 1S -0.00011 -0.00003 0.00027 -0.00007 -0.00003 89 2S -0.00111 -0.00239 -0.00274 -0.00202 0.00002 90 3S 0.00123 -0.00008 0.00257 0.00141 0.00082 91 4PX 0.00032 0.00033 0.00165 0.00043 0.00013 92 4PY 0.00014 0.00053 0.00076 0.00005 -0.00001 93 4PZ 0.00003 0.00000 0.00007 0.00003 0.00000 94 6 H 1S -0.00007 0.00005 0.00015 0.00004 0.00009 95 2S -0.00130 0.00034 -0.00334 0.00066 -0.00097 96 3S 0.00017 0.00027 0.00486 0.00004 -0.00052 97 4PX -0.00009 0.00014 -0.00106 0.00022 0.00002 98 4PY -0.00005 -0.00013 0.00047 0.00003 0.00015 99 4PZ -0.00026 -0.00009 -0.00166 0.00001 -0.00012 100 7 C 1S 0.00098 0.56295 0.00054 0.00072 -0.00133 101 2S 0.00085 0.46304 0.00052 0.00069 -0.00119 102 2PX 0.00054 0.00013 -0.00002 0.00013 -0.00041 103 2PY 0.00038 0.00034 0.00013 -0.00012 0.00022 104 2PZ 0.00001 0.00001 -0.00004 -0.00003 0.00005 105 3S 0.00023 0.02181 -0.00069 -0.00124 0.00089 106 3PX -0.00146 0.00179 -0.00004 -0.00092 0.00053 107 3PY -0.00132 -0.00134 -0.00078 0.00028 -0.00037 108 3PZ -0.00001 -0.00028 0.00019 0.00010 -0.00012 109 4S 0.00374 -0.01750 0.00165 0.00685 0.00684 110 4PX -0.00116 -0.00102 0.00017 0.00176 0.00024 111 4PY 0.00111 -0.00589 -0.00121 0.00323 0.00104 112 4PZ 0.00003 -0.00030 0.00032 -0.00008 -0.00023 113 5S -0.04716 -0.01452 0.02062 -0.02241 0.04801 114 5PX 0.00199 0.00068 0.00838 -0.00448 -0.00522 115 5PY -0.01020 -0.00241 -0.00017 -0.00224 0.00847 116 5PZ -0.00045 0.00018 -0.00013 -0.00030 0.00093 117 6D 0 0.00004 -0.00018 0.00014 0.00018 -0.00008 118 6D+1 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 119 6D-1 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 120 6D+2 0.00003 -0.00001 -0.00010 -0.00005 0.00010 121 6D-2 0.00001 0.00010 -0.00005 0.00001 -0.00013 122 7D 0 0.00136 0.00218 -0.00113 -0.00090 0.00123 123 7D+1 0.00001 0.00003 0.00019 -0.00002 0.00008 124 7D-1 -0.00014 -0.00030 -0.00016 -0.00008 -0.00010 125 7D+2 -0.00196 -0.00108 0.00221 -0.00128 -0.00170 126 7D-2 -0.00229 0.00030 -0.00104 -0.00030 0.00151 127 8 C 1S -0.00002 0.00132 -0.00008 -0.00004 0.56296 128 2S 0.00002 0.00100 -0.00000 0.00001 0.46308 129 2PX 0.00016 0.00031 0.00010 0.00013 0.00052 130 2PY 0.00013 -0.00015 -0.00008 0.00002 -0.00020 131 2PZ 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 132 3S -0.00007 0.00075 -0.00061 -0.00023 0.02052 133 3PX -0.00091 -0.00019 -0.00083 -0.00077 -0.00112 134 3PY -0.00078 -0.00012 0.00062 -0.00005 0.00050 135 3PZ -0.00002 0.00000 0.00012 0.00009 0.00008 136 4S -0.00185 0.00712 -0.00049 -0.00101 -0.01020 137 4PX -0.00196 0.00151 0.00061 -0.00049 -0.00315 138 4PY -0.00193 0.00008 0.00176 -0.00090 0.00035 139 4PZ 0.00006 -0.00008 0.00016 0.00015 0.00021 140 5S 0.02042 0.00180 0.00854 0.00456 -0.03565 141 5PX 0.00457 -0.00021 0.00204 0.00172 -0.00739 142 5PY -0.00095 -0.00052 0.00002 0.00033 0.00228 143 5PZ -0.00048 -0.00009 0.00000 -0.00008 0.00034 144 6D 0 0.00010 -0.00005 0.00003 0.00006 0.00004 145 6D+1 -0.00001 0.00000 0.00002 -0.00001 -0.00000 146 6D-1 -0.00003 0.00001 0.00001 -0.00002 -0.00002 147 6D+2 0.00001 -0.00000 -0.00006 -0.00005 -0.00002 148 6D-2 0.00002 -0.00007 0.00001 0.00005 0.00009 149 7D 0 -0.00128 0.00032 0.00044 -0.00015 0.00076 150 7D+1 0.00017 0.00007 0.00009 0.00015 0.00019 151 7D-1 0.00035 0.00001 -0.00022 0.00017 0.00004 152 7D+2 -0.00065 -0.00025 0.00031 -0.00036 -0.00104 153 7D-2 0.00072 0.00117 0.00043 -0.00002 0.00087 154 9 H 1S -0.00010 -0.00007 -0.00001 -0.00000 0.00020 155 2S -0.00213 -0.00149 0.00030 -0.00051 -0.00379 156 3S -0.00012 0.00020 0.00090 0.00002 0.00340 157 4PX -0.00045 -0.00021 0.00011 -0.00015 -0.00153 158 4PY -0.00016 -0.00024 -0.00012 -0.00005 -0.00147 159 4PZ -0.00000 -0.00003 -0.00003 0.00003 -0.00013 160 10 H 1S -0.00000 -0.00002 0.00004 -0.00000 0.00018 161 2S 0.00121 -0.00099 -0.00058 -0.00003 -0.00361 162 3S -0.00051 -0.00058 -0.00074 0.00040 0.00471 163 4PX 0.00002 -0.00001 -0.00017 -0.00001 -0.00004 164 4PY -0.00024 0.00005 0.00009 0.00002 0.00098 165 4PZ -0.00008 0.00017 0.00011 0.00004 0.00186 166 11 H 1S -0.00001 -0.00001 0.00005 0.00002 0.00019 167 2S 0.00145 -0.00094 -0.00078 0.00023 -0.00342 168 3S -0.00056 -0.00051 -0.00027 0.00036 0.00452 169 4PX 0.00007 -0.00002 -0.00013 0.00005 -0.00010 170 4PY -0.00028 0.00008 0.00010 0.00001 0.00137 171 4PZ 0.00001 -0.00012 -0.00008 -0.00002 -0.00157 172 12 H 1S -0.00010 0.00003 0.00002 0.00017 -0.00006 173 2S -0.00157 -0.00370 0.00101 -0.00054 -0.00163 174 3S 0.00169 0.00330 -0.00090 0.00023 -0.00091 175 4PX 0.00023 0.00023 -0.00008 -0.00014 0.00014 176 4PY -0.00001 -0.00104 0.00017 0.00014 -0.00021 177 4PZ -0.00033 -0.00187 0.00008 -0.00019 -0.00031 178 13 H 1S -0.00014 0.00008 -0.00003 0.00007 -0.00007 179 2S -0.00184 -0.00399 0.00043 -0.00089 -0.00142 180 3S 0.00179 0.00326 -0.00081 0.00074 -0.00097 181 4PX 0.00010 0.00028 -0.00018 -0.00009 0.00020 182 4PY -0.00022 -0.00158 0.00010 0.00007 -0.00026 183 4PZ 0.00038 0.00148 0.00006 0.00033 0.00022 184 14 H 1S -0.00007 0.00000 0.00017 0.00014 -0.00000 185 2S -0.00101 0.00113 0.00009 -0.00350 0.00007 186 3S -0.00040 -0.00069 -0.00037 0.00360 0.00046 187 4PX -0.00005 -0.00010 -0.00017 0.00081 0.00001 188 4PY 0.00010 -0.00014 -0.00016 0.00055 -0.00002 189 4PZ 0.00025 -0.00008 0.00006 0.00183 -0.00000 190 15 H 1S -0.00007 -0.00003 -0.00006 0.00026 0.00007 191 2S -0.00121 -0.00209 -0.00246 -0.00273 -0.00037 192 3S 0.00079 0.00087 0.00061 0.00297 0.00056 193 4PX 0.00002 -0.00012 0.00022 -0.00019 0.00001 194 4PY -0.00031 -0.00036 -0.00056 -0.00182 -0.00002 195 4PZ -0.00006 -0.00008 -0.00008 -0.00017 0.00001 196 16 H 1S -0.00008 -0.00006 0.00010 0.00018 -0.00000 197 2S -0.00131 0.00060 -0.00036 -0.00365 -0.00004 198 3S -0.00006 -0.00062 -0.00003 0.00370 0.00018 199 4PX 0.00013 -0.00003 -0.00013 0.00124 0.00002 200 4PY 0.00010 -0.00018 -0.00013 0.00084 0.00001 201 4PZ -0.00027 -0.00010 -0.00022 -0.00144 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0.01021 27 7D-2 0.00940 28 2 C 1S 1.10390 29 2S 0.88498 30 2PX 0.25825 31 2PY 0.25778 32 2PZ 0.07147 33 3S 0.83867 34 3PX 0.58044 35 3PY 0.57556 36 3PZ 0.19684 37 4S 0.41117 38 4PX 0.15434 39 4PY 0.16260 40 4PZ 0.14579 41 5S -0.47171 42 5PX -0.01841 43 5PY -0.05011 44 5PZ -0.01463 45 6D 0 0.00136 46 6D+1 0.00174 47 6D-1 0.00181 48 6D+2 0.00610 49 6D-2 0.00605 50 7D 0 0.00376 51 7D+1 0.02978 52 7D-1 0.03094 53 7D+2 0.04610 54 7D-2 0.04589 55 3 C 1S 1.10308 56 2S 0.88529 57 2PX 0.23643 58 2PY 0.21424 59 2PZ 0.21984 60 3S 0.74993 61 3PX 0.51990 62 3PY 0.49409 63 3PZ 0.50180 64 4S 0.47299 65 4PX 0.32996 66 4PY 0.19032 67 4PZ 0.33303 68 5S 0.28281 69 5PX 0.00421 70 5PY 0.03773 71 5PZ 0.01017 72 6D 0 0.00248 73 6D+1 0.00244 74 6D-1 0.00050 75 6D+2 0.00413 76 6D-2 0.00228 77 7D 0 0.00401 78 7D+1 0.00470 79 7D-1 0.00416 80 7D+2 0.00928 81 7D-2 0.01152 82 4 H 1S 0.26461 83 2S 0.46718 84 3S 0.02960 85 4PX 0.00859 86 4PY 0.00591 87 4PZ 0.01140 88 5 H 1S 0.27644 89 2S 0.47957 90 3S 0.03839 91 4PX 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7D-2 0.01126 154 9 H 1S 0.27668 155 2S 0.47881 156 3S 0.04641 157 4PX 0.01150 158 4PY 0.00887 159 4PZ 0.00531 160 10 H 1S 0.27739 161 2S 0.48551 162 3S 0.05612 163 4PX 0.00473 164 4PY 0.00745 165 4PZ 0.01290 166 11 H 1S 0.27767 167 2S 0.49095 168 3S 0.05996 169 4PX 0.00495 170 4PY 0.00979 171 4PZ 0.01051 172 12 H 1S 0.26197 173 2S 0.46836 174 3S 0.02616 175 4PX 0.00426 176 4PY 0.00875 177 4PZ 0.01279 178 13 H 1S 0.26696 179 2S 0.47126 180 3S 0.03101 181 4PX 0.00411 182 4PY 0.01181 183 4PZ 0.00997 184 14 H 1S 0.26253 185 2S 0.46309 186 3S 0.02589 187 4PX 0.00739 188 4PY 0.00511 189 4PZ 0.01326 190 15 H 1S 0.27632 191 2S 0.48065 192 3S 0.03991 193 4PX 0.00396 194 4PY 0.01717 195 4PZ 0.00500 196 16 H 1S 0.26702 197 2S 0.46686 198 3S 0.03035 199 4PX 0.00973 200 4PY 0.00579 201 4PZ 0.01028 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.483600 0.122458 -0.179302 0.004556 -0.010815 0.008221 2 C 0.122458 4.750048 0.193833 0.015263 -0.017100 -0.021335 3 C -0.179302 0.193833 5.722412 0.355432 0.374863 0.373379 4 H 0.004556 0.015263 0.355432 0.464182 -0.016285 -0.016200 5 H -0.010815 -0.017100 0.374863 -0.016285 0.474474 -0.014594 6 H 0.008221 -0.021335 0.373379 -0.016200 -0.014594 0.457178 7 C -0.059878 0.145179 -0.012724 -0.031925 0.024909 0.002755 8 C -0.030154 0.146761 -0.158252 0.012160 0.004165 -0.008334 9 H -0.005144 0.004218 0.010440 0.000092 -0.000017 0.000018 10 H 0.005413 0.023730 -0.027534 0.003825 -0.000052 -0.001078 11 H 0.010167 -0.014228 -0.000391 -0.002743 0.000139 0.003011 12 H -0.005906 -0.002023 -0.012314 0.000815 -0.000142 -0.001869 13 H 0.010449 -0.055213 0.013780 -0.001278 -0.000073 0.000446 14 H 0.359021 0.028618 -0.026601 -0.000937 0.000110 0.000542 15 H 0.409451 -0.050290 0.012775 -0.000187 0.000309 -0.000274 16 H 0.373464 -0.009475 -0.008476 0.000516 0.000777 -0.000798 7 8 9 10 11 12 1 C -0.059878 -0.030154 -0.005144 0.005413 0.010167 -0.005906 2 C 0.145179 0.146761 0.004218 0.023730 -0.014228 -0.002023 3 C -0.012724 -0.158252 0.010440 -0.027534 -0.000391 -0.012314 4 H -0.031925 0.012160 0.000092 0.003825 -0.002743 0.000815 5 H 0.024909 0.004165 -0.000017 -0.000052 0.000139 -0.000142 6 H 0.002755 -0.008334 0.000018 -0.001078 0.003011 -0.001869 7 C 5.629493 -0.016118 -0.005730 -0.078936 -0.024019 0.345551 8 C -0.016118 5.279022 0.381106 0.447831 0.398838 -0.006801 9 H -0.005730 0.381106 0.490268 -0.018473 -0.019869 -0.004465 10 H -0.078936 0.447831 -0.018473 0.517444 -0.030341 0.005765 11 H -0.024019 0.398838 -0.019869 -0.030341 0.532086 -0.004832 12 H 0.345551 -0.006801 -0.004465 0.005765 -0.004832 0.487688 13 H 0.398337 -0.039517 -0.004833 -0.003583 0.005982 -0.019896 14 H -0.006802 0.001752 0.000006 0.000097 -0.000035 0.001001 15 H -0.005582 0.006524 -0.000048 0.000027 0.000011 0.001433 16 H 0.008266 -0.001360 0.000007 -0.000037 0.000055 -0.001718 13 14 15 16 1 C 0.010449 0.359021 0.409451 0.373464 2 C -0.055213 0.028618 -0.050290 -0.009475 3 C 0.013780 -0.026601 0.012775 -0.008476 4 H -0.001278 -0.000937 -0.000187 0.000516 5 H -0.000073 0.000110 0.000309 0.000777 6 H 0.000446 0.000542 -0.000274 -0.000798 7 C 0.398337 -0.006802 -0.005582 0.008266 8 C -0.039517 0.001752 0.006524 -0.001360 9 H -0.004833 0.000006 -0.000048 0.000007 10 H -0.003583 0.000097 0.000027 -0.000037 11 H 0.005982 -0.000035 0.000011 0.000055 12 H -0.019896 0.001001 0.001433 -0.001718 13 H 0.489432 -0.001593 0.001847 0.000831 14 H -0.001593 0.454095 -0.014687 -0.017316 15 H 0.001847 -0.014687 0.478602 -0.016901 16 H 0.000831 -0.017316 -0.016901 0.462197 Mulliken charges: 1 1 C -0.495600 2 C 0.739556 3 C -0.631320 4 H 0.212714 5 H 0.179332 6 H 0.218931 7 C -0.312775 8 C -0.417622 9 H 0.172424 10 H 0.155904 11 H 0.146167 12 H 0.217715 13 H 0.204883 14 H 0.222731 15 H 0.176989 16 H 0.209969 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.114089 2 C 0.739556 3 C -0.020342 7 C 0.109823 8 C 0.056873 Electronic spatial extent (au): = 523.1678 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6453 Y= -0.0121 Z= -0.0598 Tot= 1.6464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4104 YY= -24.0132 ZZ= -29.0600 XY= 0.1973 XZ= 0.3124 YZ= -0.0082 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0841 YY= 0.4813 ZZ= -4.5655 XY= 0.1973 XZ= 0.3124 YZ= -0.0082 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3154 YYY= 1.9866 ZZZ= 0.0722 XYY= 2.1494 XXY= -3.5369 XXZ= 0.4961 XZZ= 1.1567 YZZ= 0.7521 YYZ= -0.4375 XYZ= -0.4421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -368.8938 YYYY= -180.7763 ZZZZ= -52.7174 XXXY= 2.8727 XXXZ= 0.3074 YYYX= 1.8190 YYYZ= -0.4573 ZZZX= 1.3340 ZZZY= 0.3353 XXYY= -95.0925 XXZZ= -74.1668 YYZZ= -37.9007 XXYZ= -0.4362 YYXZ= 0.2813 ZZXY= -1.8855 N-N= 1.843380997238D+02 E-N=-8.153046256831D+02 KE= 1.959385370987D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.486550 15.960673 2 O -10.387237 15.953824 3 O -10.379840 15.951766 4 O -10.379238 15.952112 5 O -10.335097 15.954707 6 O -1.065009 1.444637 7 O -0.952614 1.403336 8 O -0.926275 1.386202 9 O -0.843842 1.384479 10 O -0.745102 1.364985 11 O -0.683258 1.074832 12 O -0.677658 0.902550 13 O -0.656573 1.206930 14 O -0.618696 1.001527 15 O -0.602179 1.034413 16 O -0.594553 1.182993 17 O -0.587011 1.179549 18 O -0.559940 1.384434 19 O -0.543508 1.163463 20 O -0.541288 1.081855 21 V -0.312860 1.354655 22 V -0.158286 0.473820 23 V -0.121502 0.473533 24 V -0.116515 0.424856 25 V -0.109817 0.354517 26 V -0.096155 0.395723 27 V -0.090862 0.453866 28 V -0.083517 0.468533 29 V -0.081420 0.385140 30 V -0.077865 0.528766 31 V -0.059993 0.544078 32 V -0.049054 0.451302 33 V -0.044222 0.393267 34 V -0.040464 0.456115 35 V -0.038019 0.457052 36 V -0.026443 0.424817 37 V -0.012342 0.526276 38 V -0.009180 0.422369 39 V 0.000112 0.536618 40 V 0.004473 0.618475 41 V 0.011511 0.693155 42 V 0.026291 0.897366 43 V 0.031328 0.696080 44 V 0.050255 0.707924 45 V 0.056443 0.904255 46 V 0.062855 0.880814 47 V 0.066035 0.633386 48 V 0.070255 0.621196 49 V 0.083019 0.911892 50 V 0.087681 0.701397 51 V 0.093806 0.963127 52 V 0.112533 0.950530 53 V 0.121318 0.834716 54 V 0.135231 0.867162 55 V 0.146172 1.275850 56 V 0.162451 1.121314 57 V 0.225955 0.878520 58 V 0.229476 0.795262 59 V 0.245443 0.864317 60 V 0.257139 0.882764 61 V 0.277997 0.955184 62 V 0.291336 1.102543 63 V 0.308860 1.050177 64 V 0.316646 1.040846 65 V 0.326560 1.251595 66 V 0.344701 1.346591 67 V 0.349334 1.555872 68 V 0.360013 1.197084 69 V 0.368532 1.860195 70 V 0.378435 1.489522 71 V 0.393670 1.632328 72 V 0.401461 1.433559 73 V 0.413829 1.522929 74 V 0.432577 1.782750 75 V 0.445786 1.583005 76 V 0.458442 1.644005 77 V 0.460663 1.447244 78 V 0.465851 1.661046 79 V 0.473810 1.635719 80 V 0.492506 1.594124 81 V 0.506361 1.626579 82 V 0.536658 1.775970 83 V 0.542112 1.822617 84 V 0.551272 1.705835 85 V 0.571312 1.789388 86 V 0.621805 2.016121 87 V 0.664605 1.819679 88 V 0.672184 1.695683 89 V 0.694482 1.478321 90 V 0.730528 1.551868 91 V 0.765497 1.753616 92 V 0.778535 1.535767 93 V 0.789184 1.632910 94 V 0.810669 1.721795 95 V 0.841803 1.583615 96 V 0.875018 1.827759 97 V 0.932753 1.852618 98 V 0.948944 1.885010 99 V 0.963658 1.908806 100 V 0.973930 1.825775 101 V 1.001968 1.883312 102 V 1.031063 1.910614 103 V 1.056795 2.244884 104 V 1.090593 1.949958 105 V 1.108269 2.065014 106 V 1.126805 2.424028 107 V 1.127564 2.477363 108 V 1.140790 2.286346 109 V 1.188652 2.514718 110 V 1.258569 2.471779 111 V 1.278563 2.182351 112 V 1.292000 2.215589 113 V 1.315350 2.136521 114 V 1.360762 2.839759 115 V 1.447067 2.685821 116 V 1.488891 2.416146 117 V 1.524125 2.486516 118 V 1.550807 2.455484 119 V 1.567344 2.471797 120 V 1.616523 2.545510 121 V 1.642414 2.645357 122 V 1.700346 2.625827 123 V 1.724282 2.727901 124 V 1.755077 2.666541 125 V 1.812756 3.026061 126 V 1.854064 3.150422 127 V 1.869636 2.903459 128 V 1.937959 3.685649 129 V 1.951988 3.745818 130 V 1.986394 3.824307 131 V 1.989555 3.618282 132 V 2.033402 3.681119 133 V 2.048997 3.709265 134 V 2.070263 3.815903 135 V 2.104906 3.377934 136 V 2.122258 3.840398 137 V 2.136986 4.095262 138 V 2.153519 4.096234 139 V 2.186363 3.441770 140 V 2.194598 3.766701 141 V 2.203991 3.813455 142 V 2.237345 3.599023 143 V 2.267729 3.375864 144 V 2.283882 3.282292 145 V 2.339626 3.568898 146 V 2.415296 3.978137 147 V 2.460500 3.978163 148 V 2.471622 4.019702 149 V 2.496920 4.090943 150 V 2.536953 4.081778 151 V 2.549088 4.144983 152 V 2.585870 4.496568 153 V 2.602279 4.598638 154 V 2.615138 4.781544 155 V 2.656618 4.920852 156 V 2.704838 5.540519 157 V 2.732173 4.721633 158 V 2.806051 5.835960 159 V 2.891686 5.451629 160 V 2.925630 5.858473 161 V 2.932809 5.845660 162 V 2.985520 5.585676 163 V 3.037783 5.556226 164 V 3.081422 5.972149 165 V 3.085771 5.705749 166 V 3.120050 5.769376 167 V 3.133535 5.860083 168 V 3.181993 5.393801 169 V 3.200653 5.367629 170 V 3.223452 5.554860 171 V 3.247705 5.664739 172 V 3.249796 5.612715 173 V 3.312843 5.429881 174 V 3.321831 5.298066 175 V 3.334534 5.639208 176 V 3.367381 6.203744 177 V 3.391177 5.543052 178 V 3.403206 6.029722 179 V 3.430981 5.674025 180 V 3.446423 5.462526 181 V 3.465166 5.931731 182 V 3.528301 5.713507 183 V 3.636029 5.821677 184 V 3.693295 5.848317 185 V 3.714507 6.003793 186 V 3.850094 6.249305 187 V 3.967236 6.182727 188 V 3.982824 6.201627 189 V 3.988060 6.183778 190 V 4.057908 6.298669 191 V 4.073284 6.326796 192 V 4.088511 6.330086 193 V 4.122285 6.644256 194 V 4.270918 7.047046 195 V 4.489743 7.484679 196 V 4.546353 7.705814 197 V 23.487060 60.274746 198 V 23.719057 60.316223 199 V 23.782394 60.349911 200 V 23.887640 60.421614 201 V 23.944130 60.456997 Total kinetic energy from orbitals= 1.959385370987D+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: C5H11(+1) isoamyl tertiary carbocation Storage needed: 122188 in NPA, 162490 in NBO ( 104856160 available) GSVD: LWork= 15767 too small for GESVD, short by 32520 words or 32520 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99913 -10.22992 2 C 1 S Val( 2S) 1.10051 -0.47390 3 C 1 S Ryd( 4S) 0.00097 0.79791 4 C 1 S Ryd( 3S) 0.00009 0.47889 5 C 1 S Ryd( 5S) 0.00000 23.08679 6 C 1 px Val( 2p) 1.12404 -0.31986 7 C 1 px Ryd( 4p) 0.00261 0.38538 8 C 1 px Ryd( 3p) 0.00025 0.12990 9 C 1 px Ryd( 5p) 0.00006 2.97125 10 C 1 py Val( 2p) 1.22658 -0.31699 11 C 1 py Ryd( 4p) 0.00505 0.44600 12 C 1 py Ryd( 3p) 0.00024 0.13065 13 C 1 py Ryd( 5p) 0.00004 3.12616 14 C 1 pz Val( 2p) 1.21701 -0.32691 15 C 1 pz Ryd( 4p) 0.00034 0.33324 16 C 1 pz Ryd( 3p) 0.00006 0.09134 17 C 1 pz Ryd( 5p) 0.00002 2.95464 18 C 1 dxy Ryd( 3d) 0.00191 1.38609 19 C 1 dxy Ryd( 4d) 0.00008 3.06499 20 C 1 dxz Ryd( 3d) 0.00052 1.26237 21 C 1 dxz Ryd( 4d) 0.00007 2.94975 22 C 1 dyz Ryd( 3d) 0.00175 1.13017 23 C 1 dyz Ryd( 4d) 0.00005 2.83303 24 C 1 dx2y2 Ryd( 3d) 0.00129 1.40116 25 C 1 dx2y2 Ryd( 4d) 0.00020 3.11465 26 C 1 dz2 Ryd( 3d) 0.00178 1.36598 27 C 1 dz2 Ryd( 4d) 0.00003 3.06470 28 C 2 S Cor( 1S) 1.99921 -10.34446 29 C 2 S Val( 2S) 0.96761 -0.45747 30 C 2 S Ryd( 4S) 0.00057 1.27494 31 C 2 S Ryd( 3S) 0.00019 0.96711 32 C 2 S Ryd( 5S) 0.00000 21.61937 33 C 2 px Val( 2p) 1.01995 -0.28767 34 C 2 px Ryd( 3p) 0.00394 0.51635 35 C 2 px Ryd( 4p) 0.00059 0.75750 36 C 2 px Ryd( 5p) 0.00003 2.76704 37 C 2 py Val( 2p) 1.01753 -0.28790 38 C 2 py Ryd( 3p) 0.00449 0.55121 39 C 2 py Ryd( 4p) 0.00062 0.69508 40 C 2 py Ryd( 5p) 0.00001 2.84725 41 C 2 pz Val( 2p) 0.44872 -0.33817 42 C 2 pz Ryd( 3p) 0.00009 0.30731 43 C 2 pz Ryd( 4p) 0.00038 0.63282 44 C 2 pz Ryd( 5p) 0.00001 2.20163 45 C 2 dxy Ryd( 4d) 0.00079 2.55797 46 C 2 dxy Ryd( 3d) 0.00055 2.34809 47 C 2 dxz Ryd( 4d) 0.00033 2.47742 48 C 2 dxz Ryd( 3d) 0.00003 1.72235 49 C 2 dyz Ryd( 4d) 0.00035 2.46711 50 C 2 dyz Ryd( 3d) 0.00010 1.71855 51 C 2 dx2y2 Ryd( 4d) 0.00074 2.56207 52 C 2 dx2y2 Ryd( 3d) 0.00082 2.38689 53 C 2 dz2 Ryd( 4d) 0.00037 2.57207 54 C 2 dz2 Ryd( 3d) 0.00051 1.77008 55 C 3 S Cor( 1S) 1.99912 -10.23009 56 C 3 S Val( 2S) 1.09974 -0.47402 57 C 3 S Ryd( 4S) 0.00098 0.83075 58 C 3 S Ryd( 3S) 0.00014 0.51556 59 C 3 S Ryd( 5S) 0.00000 22.98763 60 C 3 px Val( 2p) 1.26123 -0.31776 61 C 3 px Ryd( 4p) 0.00503 0.50981 62 C 3 px Ryd( 3p) 0.00022 0.18672 63 C 3 px Ryd( 5p) 0.00003 3.07241 64 C 3 py Val( 2p) 1.10073 -0.32179 65 C 3 py Ryd( 4p) 0.00190 0.39478 66 C 3 py Ryd( 3p) 0.00032 0.19129 67 C 3 py Ryd( 5p) 0.00006 2.88860 68 C 3 pz Val( 2p) 1.21829 -0.32821 69 C 3 pz Ryd( 4p) 0.00036 0.33063 70 C 3 pz Ryd( 3p) 0.00006 0.12220 71 C 3 pz Ryd( 5p) 0.00002 2.91322 72 C 3 dxy Ryd( 3d) 0.00040 1.25899 73 C 3 dxy Ryd( 4d) 0.00023 3.06779 74 C 3 dxz Ryd( 3d) 0.00243 1.26764 75 C 3 dxz Ryd( 4d) 0.00002 3.02810 76 C 3 dyz Ryd( 3d) 0.00004 1.09506 77 C 3 dyz Ryd( 4d) 0.00013 2.83458 78 C 3 dx2y2 Ryd( 3d) 0.00290 1.46729 79 C 3 dx2y2 Ryd( 4d) 0.00003 3.14646 80 C 3 dz2 Ryd( 3d) 0.00178 1.32892 81 C 3 dz2 Ryd( 4d) 0.00003 3.07453 82 H 4 S Val( 1S) 0.70437 -0.15896 83 H 4 S Ryd( 2S) 0.00089 0.63884 84 H 4 S Ryd( 3S) 0.00007 1.83441 85 H 4 px Ryd( 2p) 0.00017 2.03201 86 H 4 py Ryd( 2p) 0.00014 1.97451 87 H 4 pz Ryd( 2p) 0.00018 2.26402 88 H 5 S Val( 1S) 0.74752 -0.14445 89 H 5 S Ryd( 2S) 0.00090 0.79900 90 H 5 S Ryd( 3S) 0.00009 1.64852 91 H 5 px Ryd( 2p) 0.00021 2.50410 92 H 5 py Ryd( 2p) 0.00013 2.14626 93 H 5 pz Ryd( 2p) 0.00011 1.77010 94 H 6 S Val( 1S) 0.70017 -0.16172 95 H 6 S Ryd( 2S) 0.00089 0.64209 96 H 6 S Ryd( 3S) 0.00007 1.84375 97 H 6 px Ryd( 2p) 0.00016 1.96476 98 H 6 py Ryd( 2p) 0.00013 1.97514 99 H 6 pz Ryd( 2p) 0.00019 2.34699 100 C 7 S Cor( 1S) 1.99904 -10.24005 101 C 7 S Val( 2S) 1.03695 -0.45178 102 C 7 S Ryd( 3S) 0.00166 0.84667 103 C 7 S Ryd( 4S) 0.00028 1.00219 104 C 7 S Ryd( 5S) 0.00000 22.60190 105 C 7 px Val( 2p) 1.08721 -0.31021 106 C 7 px Ryd( 4p) 0.00302 0.54192 107 C 7 px Ryd( 3p) 0.00050 0.47244 108 C 7 px Ryd( 5p) 0.00016 2.88612 109 C 7 py Val( 2p) 1.17034 -0.31701 110 C 7 py Ryd( 4p) 0.00346 0.37685 111 C 7 py Ryd( 3p) 0.00033 0.31170 112 C 7 py Ryd( 5p) 0.00008 2.95446 113 C 7 pz Val( 2p) 1.20252 -0.32082 114 C 7 pz Ryd( 4p) 0.00100 0.41884 115 C 7 pz Ryd( 3p) 0.00017 0.22934 116 C 7 pz Ryd( 5p) 0.00003 2.91150 117 C 7 dxy Ryd( 3d) 0.00201 1.57070 118 C 7 dxy Ryd( 4d) 0.00013 3.25471 119 C 7 dxz Ryd( 3d) 0.00102 1.14921 120 C 7 dxz Ryd( 4d) 0.00014 2.81627 121 C 7 dyz Ryd( 3d) 0.00140 1.35711 122 C 7 dyz Ryd( 4d) 0.00005 3.13832 123 C 7 dx2y2 Ryd( 3d) 0.00062 1.38614 124 C 7 dx2y2 Ryd( 4d) 0.00038 3.20693 125 C 7 dz2 Ryd( 3d) 0.00156 1.37639 126 C 7 dz2 Ryd( 4d) 0.00003 3.07619 127 C 8 S Cor( 1S) 1.99936 -10.19432 128 C 8 S Val( 2S) 1.08837 -0.42193 129 C 8 S Ryd( 4S) 0.00063 0.77196 130 C 8 S Ryd( 3S) 0.00018 0.58554 131 C 8 S Ryd( 5S) 0.00000 22.99685 132 C 8 px Val( 2p) 1.07672 -0.25886 133 C 8 px Ryd( 4p) 0.00242 0.44529 134 C 8 px Ryd( 3p) 0.00037 0.11939 135 C 8 px Ryd( 5p) 0.00009 3.01020 136 C 8 py Val( 2p) 1.19215 -0.26431 137 C 8 py Ryd( 4p) 0.00201 0.43846 138 C 8 py Ryd( 3p) 0.00017 0.11311 139 C 8 py Ryd( 5p) 0.00006 3.10424 140 C 8 pz Val( 2p) 1.22039 -0.26532 141 C 8 pz Ryd( 4p) 0.00098 0.40880 142 C 8 pz Ryd( 3p) 0.00008 0.09281 143 C 8 pz Ryd( 5p) 0.00001 3.02755 144 C 8 dxy Ryd( 3d) 0.00123 1.63743 145 C 8 dxy Ryd( 4d) 0.00005 3.00235 146 C 8 dxz Ryd( 3d) 0.00007 1.35209 147 C 8 dxz Ryd( 4d) 0.00015 2.60537 148 C 8 dyz Ryd( 3d) 0.00176 1.57902 149 C 8 dyz Ryd( 4d) 0.00003 2.94820 150 C 8 dx2y2 Ryd( 3d) 0.00047 1.45894 151 C 8 dx2y2 Ryd( 4d) 0.00008 2.75744 152 C 8 dz2 Ryd( 3d) 0.00157 1.55497 153 C 8 dz2 Ryd( 4d) 0.00003 2.90384 154 H 9 S Val( 1S) 0.75540 -0.10606 155 H 9 S Ryd( 2S) 0.00025 0.84251 156 H 9 S Ryd( 3S) 0.00008 1.65670 157 H 9 px Ryd( 2p) 0.00020 2.37573 158 H 9 py Ryd( 2p) 0.00014 2.22231 159 H 9 pz Ryd( 2p) 0.00012 1.80378 160 H 10 S Val( 1S) 0.77740 -0.12401 161 H 10 S Ryd( 2S) 0.00055 0.61461 162 H 10 S Ryd( 3S) 0.00009 1.91008 163 H 10 px Ryd( 2p) 0.00014 1.93055 164 H 10 py Ryd( 2p) 0.00014 2.00522 165 H 10 pz Ryd( 2p) 0.00022 2.45813 166 H 11 S Val( 1S) 0.77960 -0.12465 167 H 11 S Ryd( 2S) 0.00054 0.58373 168 H 11 S Ryd( 3S) 0.00009 1.92880 169 H 11 px Ryd( 2p) 0.00016 1.93685 170 H 11 py Ryd( 2p) 0.00017 2.18626 171 H 11 pz Ryd( 2p) 0.00019 2.26658 172 H 12 S Val( 1S) 0.69417 -0.16674 173 H 12 S Ryd( 2S) 0.00108 0.76381 174 H 12 S Ryd( 3S) 0.00009 1.76006 175 H 12 px Ryd( 2p) 0.00014 1.96702 176 H 12 py Ryd( 2p) 0.00022 2.09557 177 H 12 pz Ryd( 2p) 0.00021 2.41422 178 H 13 S Val( 1S) 0.71045 -0.15705 179 H 13 S Ryd( 2S) 0.00105 0.76150 180 H 13 S Ryd( 3S) 0.00010 1.76598 181 H 13 px Ryd( 2p) 0.00012 1.99459 182 H 13 py Ryd( 2p) 0.00025 2.30260 183 H 13 pz Ryd( 2p) 0.00016 2.23607 184 H 14 S Val( 1S) 0.69910 -0.16409 185 H 14 S Ryd( 2S) 0.00090 0.74962 186 H 14 S Ryd( 3S) 0.00007 1.70411 187 H 14 px Ryd( 2p) 0.00016 1.96894 188 H 14 py Ryd( 2p) 0.00011 1.81356 189 H 14 pz Ryd( 2p) 0.00021 2.40248 190 H 15 S Val( 1S) 0.74950 -0.14702 191 H 15 S Ryd( 2S) 0.00087 0.67700 192 H 15 S Ryd( 3S) 0.00009 1.74782 193 H 15 px Ryd( 2p) 0.00009 1.95225 194 H 15 py Ryd( 2p) 0.00026 2.65489 195 H 15 pz Ryd( 2p) 0.00011 1.76676 196 H 16 S Val( 1S) 0.71411 -0.15673 197 H 16 S Ryd( 2S) 0.00096 0.74052 198 H 16 S Ryd( 3S) 0.00008 1.70819 199 H 16 px Ryd( 2p) 0.00019 2.16280 200 H 16 py Ryd( 2p) 0.00012 1.91303 201 H 16 pz Ryd( 2p) 0.00016 2.17682 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 7 Population inversion found on atom C 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.68469 1.99913 4.66814 0.01742 6.68469 C 2 0.53146 1.99921 3.45381 0.01552 5.46854 C 3 -0.69622 1.99912 4.67999 0.01711 6.69622 H 4 0.29418 0.00000 0.70437 0.00145 0.70582 H 5 0.25105 0.00000 0.74752 0.00143 0.74895 H 6 0.29838 0.00000 0.70017 0.00145 0.70162 C 7 -0.51411 1.99904 4.49702 0.01805 6.51411 C 8 -0.58942 1.99936 4.57762 0.01245 6.58942 H 9 0.24382 0.00000 0.75540 0.00079 0.75618 H 10 0.22145 0.00000 0.77740 0.00114 0.77855 H 11 0.21925 0.00000 0.77960 0.00115 0.78075 H 12 0.30409 0.00000 0.69417 0.00174 0.69591 H 13 0.28786 0.00000 0.71045 0.00169 0.71214 H 14 0.29944 0.00000 0.69910 0.00146 0.70056 H 15 0.24908 0.00000 0.74950 0.00141 0.75092 H 16 0.28437 0.00000 0.71411 0.00151 0.71563 ======================================================================= * Total * 1.00000 9.99586 29.90837 0.09577 40.00000 Natural Population -------------------------------------------------------- Core 9.99586 ( 99.9586% of 10) Valence 29.90837 ( 99.6946% of 30) Natural Minimal Basis 39.90423 ( 99.7606% of 40) Natural Rydberg Basis 0.09577 ( 0.2394% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.57)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.97)2p( 2.49)3p( 0.01) C 3 [core]2S( 1.10)2p( 3.58)3d( 0.01)4p( 0.01) H 4 1S( 0.70) H 5 1S( 0.75) H 6 1S( 0.70) C 7 [core]2S( 1.04)2p( 3.46)3d( 0.01)4p( 0.01) C 8 [core]2S( 1.09)2p( 3.49)3d( 0.01)4p( 0.01) H 9 1S( 0.76) H 10 1S( 0.78) H 11 1S( 0.78) H 12 1S( 0.69) H 13 1S( 0.71) H 14 1S( 0.70) H 15 1S( 0.75) H 16 1S( 0.71) 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 38.66074 1.33926 5 14 0 1 1 2 0.81 2(2) 1.90 38.66074 1.33926 5 14 0 1 1 2 0.81 3(1) 1.80 39.34005 0.65995 5 15 0 0 0 1 0.16 4(2) 1.80 39.34005 0.65995 5 15 0 0 0 1 0.16 5(1) 1.70 39.34005 0.65995 5 15 0 0 0 1 0.16 6(2) 1.70 39.34005 0.65995 5 15 0 0 0 1 0.16 7(1) 1.60 39.34005 0.65995 5 15 0 0 0 1 0.16 8(2) 1.60 39.34005 0.65995 5 15 0 0 0 1 0.16 9(1) 1.50 39.34005 0.65995 5 15 0 0 0 1 0.16 10(2) 1.50 39.34005 0.65995 5 15 0 0 0 1 0.16 11(1) 1.80 39.34005 0.65995 5 15 0 0 0 1 0.16 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99585 ( 99.958% of 10) Valence Lewis 29.34420 ( 97.814% of 30) ================== ============================ Total Lewis 39.34005 ( 98.350% of 40) ----------------------------------------------------- Valence non-Lewis 0.60607 ( 1.515% of 40) Rydberg non-Lewis 0.05388 ( 0.135% of 40) ================== ============================ Total non-Lewis 0.65995 ( 1.650% of 40) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98367) BD ( 1) C 1 - C 2 ( 49.70%) 0.7050* C 1 s( 31.20%)p 2.20( 68.58%)d 0.01( 0.22%) 0.0004 0.5581 0.0238 0.0006 -0.0002 -0.7322 0.0188 0.0098 0.0019 0.3842 -0.0057 -0.0076 -0.0026 -0.0377 0.0033 -0.0007 -0.0007 -0.0346 0.0004 0.0018 0.0000 -0.0001 -0.0004 0.0226 -0.0012 -0.0220 0.0000 ( 50.30%) 0.7092* C 2 s( 33.03%)p 2.03( 66.92%)d 0.00( 0.05%) -0.0000 0.5747 0.0018 -0.0005 -0.0003 0.7104 0.0007 -0.0047 -0.0002 -0.4054 0.0015 0.0028 -0.0001 0.0072 -0.0002 -0.0007 0.0000 -0.0168 -0.0003 0.0004 0.0003 0.0000 0.0006 0.0092 -0.0010 -0.0107 -0.0076 2. (1.90926) BD ( 1) C 1 - H 14 ( 63.55%) 0.7972* C 1 s( 21.11%)p 3.73( 78.74%)d 0.01( 0.15%) -0.0003 0.4594 -0.0094 -0.0007 -0.0002 0.3956 -0.0124 0.0033 0.0001 0.1661 0.0182 -0.0018 -0.0009 0.7764 0.0046 0.0009 0.0014 0.0052 0.0023 0.0101 0.0047 0.0255 -0.0038 -0.0002 0.0010 0.0257 0.0018 ( 36.45%) 0.6037* H 14 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0006 0.0002 -0.0090 -0.0030 -0.0136 3. (1.98459) BD ( 1) C 1 - H 15 ( 62.44%) 0.7902* C 1 s( 25.31%)p 2.95( 74.59%)d 0.00( 0.10%) 0.0002 -0.5030 0.0058 -0.0002 -0.0003 0.0634 0.0233 -0.0063 -0.0004 0.8570 0.0094 0.0049 0.0003 0.0819 0.0006 0.0002 0.0004 -0.0146 0.0007 -0.0028 0.0005 -0.0035 -0.0013 0.0213 0.0058 0.0166 0.0010 ( 37.56%) 0.6128* H 15 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0011 -0.0005 0.0000 -0.0155 -0.0009 4. (1.93536) BD ( 1) C 1 - H 16 ( 63.30%) 0.7956* C 1 s( 22.40%)p 3.46( 77.47%)d 0.01( 0.13%) -0.0002 0.4732 -0.0077 0.0002 0.0000 0.5468 -0.0083 0.0045 0.0002 0.2968 0.0219 -0.0025 -0.0008 -0.6221 -0.0044 -0.0009 -0.0019 0.0151 0.0021 -0.0153 -0.0048 -0.0269 0.0026 -0.0004 0.0024 0.0081 0.0022 ( 36.70%) 0.6058* H 16 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0010 0.0003 -0.0114 -0.0057 0.0102 5. (1.98344) BD ( 1) C 2 - C 3 ( 50.05%) 0.7074* C 2 s( 32.94%)p 2.03( 67.01%)d 0.00( 0.05%) 0.0000 0.5739 -0.0033 -0.0015 0.0001 0.0029 0.0081 0.0014 -0.0004 0.8185 0.0042 -0.0065 -0.0005 0.0004 -0.0002 0.0002 0.0002 0.0015 0.0021 0.0003 0.0010 -0.0000 -0.0002 -0.0190 0.0012 -0.0093 -0.0046 ( 49.95%) 0.7068* C 3 s( 31.14%)p 2.20( 68.63%)d 0.01( 0.23%) 0.0003 0.5577 0.0205 -0.0024 -0.0000 0.0230 -0.0120 0.0010 0.0015 -0.8277 0.0178 0.0125 0.0008 0.0042 -0.0009 0.0003 0.0002 -0.0017 0.0010 0.0007 -0.0003 0.0001 -0.0001 -0.0419 0.0007 -0.0236 0.0005 6. (1.98082) BD ( 1) C 2 - C 7 ( 49.67%) 0.7048* C 2 s( 33.99%)p 1.94( 65.97%)d 0.00( 0.05%) 0.0000 0.5830 -0.0000 0.0018 0.0001 -0.7032 0.0058 0.0087 0.0004 -0.4062 -0.0035 0.0036 0.0003 -0.0049 0.0005 0.0007 -0.0002 0.0164 0.0009 0.0005 0.0003 0.0003 0.0002 0.0104 0.0006 -0.0087 -0.0030 ( 50.33%) 0.7094* C 7 s( 29.72%)p 2.36( 70.09%)d 0.01( 0.19%) 0.0003 0.5450 0.0146 -0.0024 -0.0007 0.6895 -0.0120 -0.0092 -0.0059 0.4724 -0.0070 -0.0023 0.0029 0.0441 -0.0034 0.0004 0.0012 0.0345 0.0000 0.0011 0.0005 0.0018 -0.0005 0.0147 0.0009 -0.0220 0.0021 7. (1.92218) BD ( 1) C 3 - H 4 ( 63.56%) 0.7973* C 3 s( 21.89%)p 3.56( 77.97%)d 0.01( 0.14%) 0.0002 -0.4678 0.0059 -0.0009 0.0002 0.4702 0.0124 -0.0019 -0.0012 -0.3042 0.0186 -0.0042 0.0001 -0.6823 -0.0035 -0.0015 -0.0018 0.0056 0.0028 0.0318 -0.0002 0.0020 -0.0060 -0.0117 -0.0004 -0.0144 -0.0020 ( 36.44%) 0.6036* H 4 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0011 -0.0001 -0.0094 0.0070 0.0118 8. (1.98587) BD ( 1) C 3 - H 5 ( 62.56%) 0.7909* C 3 s( 25.47%)p 2.92( 74.43%)d 0.00( 0.10%) -0.0002 0.5046 -0.0057 0.0011 0.0004 0.7827 0.0199 0.0031 -0.0005 0.3605 -0.0149 0.0086 -0.0002 0.0326 0.0006 0.0000 0.0000 0.0111 0.0052 0.0015 0.0006 -0.0005 0.0006 0.0231 0.0028 -0.0168 -0.0013 ( 37.44%) 0.6119* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0005 -0.0133 -0.0075 -0.0003 9. (1.91514) BD ( 1) C 3 - H 6 ( 63.62%) 0.7976* C 3 s( 21.50%)p 3.64( 78.35%)d 0.01( 0.15%) 0.0003 -0.4636 0.0068 -0.0005 0.0003 0.4049 0.0116 -0.0012 -0.0009 -0.2961 0.0189 -0.0038 0.0003 0.7289 0.0041 0.0012 0.0017 0.0046 0.0023 -0.0303 0.0007 -0.0023 0.0063 -0.0089 -0.0004 -0.0205 -0.0018 ( 36.38%) 0.6031* H 6 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0009 -0.0001 -0.0081 0.0067 -0.0126 10. (1.98801) BD ( 1) C 7 - C 8 ( 53.50%) 0.7315* C 7 s( 31.06%)p 2.22( 68.89%)d 0.00( 0.05%) -0.0001 0.5570 0.0192 -0.0012 0.0005 -0.7214 0.0151 0.0071 0.0021 0.4058 0.0203 -0.0085 -0.0002 0.0551 -0.0018 -0.0008 0.0004 -0.0173 -0.0040 -0.0009 -0.0009 0.0026 -0.0002 0.0021 0.0039 -0.0143 0.0010 ( 46.50%) 0.6819* C 8 s( 28.22%)p 2.54( 71.68%)d 0.00( 0.10%) 0.0002 0.5309 0.0172 -0.0033 -0.0000 0.7532 -0.0077 -0.0169 -0.0026 -0.3818 0.0197 0.0052 -0.0018 -0.0542 0.0022 0.0008 -0.0004 -0.0203 -0.0006 -0.0028 -0.0001 0.0019 -0.0003 0.0173 -0.0004 -0.0179 0.0016 11. (1.88527) BD ( 1) C 7 - H 12 ( 63.68%) 0.7980* C 7 s( 18.88%)p 4.29( 80.96%)d 0.01( 0.16%) 0.0004 -0.4342 0.0178 -0.0021 0.0001 -0.0198 -0.0159 0.0014 0.0021 0.4547 -0.0004 0.0040 0.0006 0.7759 0.0087 0.0051 0.0027 0.0065 -0.0006 0.0213 -0.0055 -0.0209 -0.0020 0.0052 0.0032 -0.0236 -0.0014 ( 36.32%) 0.6027* H 12 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0019 0.0001 0.0018 -0.0117 -0.0134 12. (1.91628) BD ( 1) C 7 - H 13 ( 63.45%) 0.7965* C 7 s( 20.41%)p 3.89( 79.46%)d 0.01( 0.13%) 0.0003 -0.4514 0.0161 -0.0021 -0.0001 -0.0393 -0.0160 0.0029 0.0024 0.6340 0.0056 0.0060 0.0010 -0.6250 -0.0091 -0.0041 -0.0028 0.0119 -0.0019 -0.0179 0.0043 0.0247 0.0025 0.0129 0.0037 -0.0077 -0.0018 ( 36.55%) 0.6046* H 13 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0022 -0.0000 0.0026 -0.0144 0.0096 13. (1.98436) BD ( 1) C 8 - H 9 ( 62.04%) 0.7876* C 8 s( 23.87%)p 3.18( 76.03%)d 0.00( 0.10%) -0.0001 0.4886 -0.0013 0.0027 0.0002 -0.6441 0.0036 -0.0063 -0.0001 -0.5845 -0.0185 -0.0039 -0.0001 -0.0576 -0.0021 -0.0003 -0.0001 0.0245 0.0034 0.0025 0.0004 0.0037 -0.0007 -0.0046 0.0028 -0.0183 0.0023 ( 37.96%) 0.6161* H 9 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0000 0.0003 0.0131 0.0087 0.0007 14. (1.98430) BD ( 1) C 8 - H 10 ( 60.99%) 0.7810* C 8 s( 23.90%)p 3.18( 75.99%)d 0.00( 0.11%) -0.0000 0.4888 -0.0066 0.0002 -0.0000 -0.0769 0.0216 -0.0006 0.0002 0.4181 -0.0015 0.0007 -0.0004 0.7607 0.0051 0.0026 0.0013 -0.0002 0.0001 0.0041 -0.0054 0.0239 0.0000 -0.0043 -0.0018 0.0223 0.0006 ( 39.01%) 0.6246* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0008 0.0002 0.0052 -0.0074 -0.0137 15. (1.98566) BD ( 1) C 8 - H 11 ( 60.90%) 0.7804* C 8 s( 23.99%)p 3.16( 75.89%)d 0.00( 0.11%) -0.0000 0.4898 -0.0058 -0.0003 -0.0002 -0.0970 0.0212 -0.0018 -0.0004 0.5793 -0.0007 0.0007 -0.0004 -0.6430 -0.0060 -0.0021 -0.0014 0.0002 -0.0013 -0.0033 0.0056 -0.0290 0.0001 -0.0104 -0.0017 0.0117 0.0004 ( 39.10%) 0.6253* H 11 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0008 0.0001 0.0059 -0.0105 0.0116 16. (1.99913) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 0.0005 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 17. (1.99921) CR ( 1) C 2 s(100.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 18. (1.99912) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0005 -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 19. (1.99904) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0005 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 20. (1.99935) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 21. (0.44918) LP*( 1) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0015 0.0005 0.0006 -0.0001 0.0086 0.0061 0.0003 -0.0012 -0.0006 0.0009 0.0001 -0.0000 -0.9995 -0.0111 -0.0285 -0.0037 0.0004 0.0017 0.0011 0.0021 0.0019 0.0036 -0.0005 -0.0010 0.0014 0.0024 22. (0.00541) RY*( 1) C 1 s( 0.39%)p99.99( 96.00%)d 9.15( 3.60%) 0.0000 -0.0040 0.0538 0.0314 -0.0059 -0.0088 0.4681 -0.0109 0.0021 -0.0251 0.8599 0.0227 -0.0136 0.0005 -0.0045 -0.0006 0.0005 -0.0282 0.0858 -0.0023 -0.0017 0.0034 -0.0091 -0.0294 0.1586 -0.0177 0.0377 23. (0.00040) RY*( 2) C 1 s( 3.60%)p15.04( 54.09%)d11.77( 42.31%) -0.0000 0.0041 0.1858 0.0338 -0.0164 0.0155 0.1714 0.2855 -0.0964 0.0095 -0.1768 0.4755 -0.1511 -0.0046 -0.3552 -0.1108 -0.0412 -0.1893 -0.0022 0.1665 -0.0832 0.2044 -0.1011 -0.5058 0.1601 -0.1373 0.0170 24. (0.00033) RY*( 3) C 1 s( 1.90%)p40.19( 76.46%)d11.38( 21.64%) 0.0000 0.0020 0.1371 -0.0067 -0.0136 0.0101 0.1480 0.1343 -0.0908 -0.0005 -0.1187 0.2181 -0.0609 0.0079 0.7829 0.1634 0.1061 -0.0770 -0.0007 -0.1794 0.1643 -0.2389 0.1080 -0.2593 0.0979 -0.0756 0.0035 25. (0.00026) RY*( 4) C 1 s( 44.63%)p 0.80( 35.56%)d 0.44( 19.82%) 0.0000 0.0083 0.6109 -0.2673 0.0387 0.0164 0.3285 -0.1551 -0.3822 -0.0155 -0.1594 -0.0296 0.2114 -0.0024 -0.0365 -0.0544 -0.0412 0.1492 -0.2134 0.0194 -0.0083 0.0482 -0.0289 0.2150 -0.0020 0.2406 -0.1505 26. (0.00024) RY*( 5) C 1 s( 9.92%)p 6.56( 65.10%)d 2.52( 24.98%) 0.0000 0.0085 -0.1067 0.2960 -0.0125 0.0418 0.6590 -0.1176 0.1503 -0.0183 -0.3727 -0.1565 -0.0146 0.0098 -0.0942 0.0711 -0.0232 -0.2830 0.1232 -0.0907 -0.0240 -0.0575 0.0455 0.2518 -0.0572 -0.2562 0.0896 27. (0.00019) RY*( 6) C 1 s( 1.27%)p30.70( 39.09%)d46.83( 59.64%) -0.0000 0.0008 -0.0479 0.1001 0.0204 0.0105 0.0488 -0.0842 0.0428 -0.0032 -0.0186 0.0085 0.0106 -0.0249 0.3437 -0.4569 0.2267 -0.1269 0.0571 0.6556 0.1396 0.2080 -0.2323 0.1280 -0.0856 0.0680 0.0465 28. (0.00010) RY*( 7) C 1 s( 45.74%)p 0.87( 39.83%)d 0.32( 14.43%) 29. (0.00008) RY*( 8) C 1 s( 9.40%)p 2.52( 23.69%)d 7.12( 66.91%) 30. (0.00005) RY*( 9) C 1 s( 4.80%)p 8.94( 42.90%)d10.90( 52.30%) 31. (0.00002) RY*(10) C 1 s( 0.73%)p11.30( 8.21%)d99.99( 91.06%) 32. (0.00000) RY*(11) C 1 s( 0.24%)p99.99( 70.87%)d99.99( 28.89%) 33. (0.00000) RY*(12) C 1 s( 0.13%)p99.99( 97.64%)d16.67( 2.23%) 34. (0.00000) RY*(13) C 1 s( 99.32%)p 0.00( 0.36%)d 0.00( 0.32%) 35. (0.00000) RY*(14) C 1 s( 4.24%)p 1.20( 5.09%)d21.36( 90.66%) 36. (0.00000) RY*(15) C 1 s( 36.24%)p 1.61( 58.17%)d 0.15( 5.59%) 37. (0.00000) RY*(16) C 1 s( 0.08%)p73.55( 5.69%)d99.99( 94.23%) 38. (0.00000) RY*(17) C 1 s( 2.48%)p39.04( 96.99%)d 0.21( 0.53%) 39. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.72%)d99.99( 99.27%) 40. (0.00001) RY*(19) C 1 s( 4.03%)p14.60( 58.90%)d 9.19( 37.06%) 41. (0.00000) RY*(20) C 1 s( 2.06%)p 1.75( 3.61%)d45.72( 94.33%) 42. (0.00000) RY*(21) C 1 s( 22.89%)p 0.84( 19.33%)d 2.52( 57.77%) 43. (0.00000) RY*(22) C 1 s( 5.86%)p 0.40( 2.32%)d15.67( 91.82%) 44. (0.00470) RY*( 1) C 2 s( 0.35%)p99.99( 97.95%)d 4.80( 1.70%) 0.0000 -0.0010 0.0571 0.0166 -0.0015 0.0051 0.3519 0.0093 -0.0103 0.0002 -0.9249 0.0018 -0.0045 0.0016 -0.0022 -0.0010 0.0005 0.0231 -0.0129 -0.0028 -0.0041 0.0016 -0.0034 -0.1128 -0.0419 0.0210 0.0360 45. (0.00403) RY*( 2) C 2 s( 0.28%)p99.99( 92.58%)d25.15( 7.14%) -0.0000 0.0068 0.0487 0.0193 -0.0070 -0.0050 -0.8851 0.0274 0.0096 0.0088 -0.3389 0.1611 -0.0099 -0.0056 -0.0227 -0.0036 -0.0035 -0.1263 -0.0546 -0.0124 -0.0091 -0.0115 0.0009 0.0753 -0.2000 -0.0422 -0.0682 46. (0.00147) RY*( 3) C 2 s( 0.02%)p99.99( 41.31%)d99.99( 58.67%) 0.0000 -0.0023 -0.0092 0.0095 0.0041 0.0087 0.1977 0.3705 0.0183 0.0078 0.0956 0.4750 -0.0388 0.0010 0.0003 0.0068 -0.0005 0.2311 -0.4306 0.0032 -0.0267 0.0122 -0.0163 0.1724 -0.5630 -0.0027 -0.0062 47. (0.00110) RY*( 4) C 2 s( 20.84%)p 1.34( 27.84%)d 2.46( 51.32%) -0.0000 -0.0052 0.4563 -0.0084 0.0113 -0.0109 0.1686 -0.4096 0.0967 0.0053 0.0626 0.2561 -0.0357 0.0011 0.0385 -0.0215 -0.0026 -0.2398 0.4096 -0.0126 0.0007 0.0052 0.0129 0.1050 -0.3611 -0.1169 -0.3640 48. (0.00062) RY*( 5) C 2 s( 25.01%)p 0.56( 14.12%)d 2.43( 60.87%) -0.0000 0.0087 -0.3076 0.3938 0.0190 -0.0012 0.0048 -0.3013 0.0129 0.0020 0.0110 0.2182 -0.0107 0.0027 -0.0355 0.0245 0.0222 -0.0698 0.2399 0.3528 -0.0803 0.0800 0.1263 0.0451 -0.1990 0.2203 0.5503 49. (0.00044) RY*( 6) C 2 s( 48.08%)p 0.29( 13.80%)d 0.79( 38.11%) -0.0000 0.0033 0.6678 0.1866 0.0052 0.0030 -0.0497 0.2516 -0.0153 -0.0015 0.0484 -0.2333 0.0430 0.0028 -0.1126 0.0150 0.0225 0.0551 -0.1023 0.4457 -0.0805 0.3038 0.1613 -0.1051 0.0236 0.1574 0.0886 50. (0.00036) RY*( 7) C 2 s( 2.80%)p 0.45( 1.26%)d34.21( 95.93%) 0.0000 0.0016 0.1665 0.0172 -0.0037 0.0021 -0.0128 0.0198 0.0025 -0.0010 0.0150 -0.0556 0.0219 -0.0016 -0.0594 0.0629 0.0283 0.0903 -0.0020 0.2562 0.2089 -0.9084 0.0693 -0.0371 -0.0429 0.0707 0.0601 51. (0.00026) RY*( 8) C 2 s( 23.18%)p 0.12( 2.74%)d 3.20( 74.08%) -0.0000 0.0064 0.3056 0.3720 -0.0095 0.0024 -0.0218 0.0499 0.0196 -0.0010 0.0493 -0.1267 0.0659 0.0005 -0.0335 -0.0021 0.0089 0.0309 0.0679 -0.7140 0.0494 -0.0805 -0.1909 -0.0491 -0.1378 0.1413 0.3724 52. (0.00019) RY*( 9) C 2 s( 20.60%)p 1.68( 34.66%)d 2.17( 44.74%) 0.0000 -0.0087 -0.2625 0.3700 -0.0105 0.0060 -0.0141 0.4131 0.3157 -0.0077 0.0066 -0.2535 0.0341 0.0010 0.0796 -0.0600 -0.0226 0.1152 0.3980 0.0943 0.0643 0.0097 -0.0184 -0.2396 -0.2562 -0.2748 -0.2524 53. (0.00012) RY*(10) C 2 s( 1.08%)p32.96( 35.55%)d58.76( 63.37%) 0.0000 -0.0030 -0.0730 0.0730 0.0106 -0.0018 0.0402 0.0845 0.0420 0.0010 -0.0018 0.0304 -0.0159 -0.0050 -0.4031 0.3484 0.2447 -0.1082 0.0094 -0.2537 -0.2187 -0.0519 0.6962 0.0256 0.0492 -0.1012 -0.0951 54. (0.00008) RY*(11) C 2 s( 0.40%)p62.80( 24.85%)d99.99( 74.76%) 55. (0.00007) RY*(12) C 2 s( 0.27%)p69.42( 18.68%)d99.99( 81.05%) 56. (0.00002) RY*(13) C 2 s( 42.14%)p 0.47( 20.00%)d 0.90( 37.87%) 57. (0.00001) RY*(14) C 2 s( 9.23%)p 3.58( 33.09%)d 6.25( 57.68%) 58. (0.00000) RY*(15) C 2 s( 0.58%)p99.99( 97.93%)d 2.54( 1.49%) 59. (0.00000) RY*(16) C 2 s( 0.21%)p10.63( 2.20%)d99.99( 97.60%) 60. (0.00000) RY*(17) C 2 s( 92.26%)p 0.02( 1.89%)d 0.06( 5.86%) 61. (0.00000) RY*(18) C 2 s( 2.29%)p30.73( 70.49%)d11.86( 27.22%) 62. (0.00000) RY*(19) C 2 s( 0.01%)p99.99( 87.70%)d99.99( 12.29%) 63. (0.00000) RY*(20) C 2 s( 0.01%)p 1.00( 95.36%)d 0.05( 4.64%) 64. (0.00000) RY*(21) C 2 s( 5.47%)p 0.01( 0.07%)d17.27( 94.46%) 65. (0.00000) RY*(22) C 2 s( 4.91%)p17.53( 86.06%)d 1.84( 9.03%) 66. (0.00450) RY*( 1) C 3 s( 3.44%)p27.18( 93.41%)d 0.92( 3.15%) 0.0000 -0.0068 0.1844 0.0182 -0.0019 0.0266 -0.9638 -0.0159 -0.0036 0.0151 0.0457 -0.0112 -0.0124 0.0012 -0.0408 0.0013 -0.0006 -0.0083 -0.1713 0.0053 -0.0067 0.0174 -0.0163 -0.0128 -0.0109 0.0282 0.0199 67. (0.00076) RY*( 2) C 3 s( 30.50%)p 1.85( 56.35%)d 0.43( 13.16%) 0.0000 0.0121 0.5266 0.1654 -0.0127 -0.0114 0.1646 -0.0178 0.0188 0.0279 0.7165 -0.0440 -0.1073 -0.0016 0.0881 0.0093 0.0085 0.3044 -0.1788 0.0006 -0.0007 -0.0003 0.0120 0.0612 -0.0279 0.0241 -0.0414 68. (0.00040) RY*( 3) C 3 s( 0.19%)p99.99( 85.12%)d76.24( 14.68%) 0.0000 -0.0018 0.0345 0.0251 0.0102 0.0010 -0.0262 -0.1506 0.0626 -0.0004 -0.1768 -0.0501 0.0526 0.0019 0.8597 0.1976 0.0962 0.0759 -0.0658 0.2025 -0.1578 -0.0564 0.2332 -0.1000 0.0567 0.0023 0.0040 69. (0.00028) RY*( 4) C 3 s( 6.88%)p11.18( 76.93%)d 2.35( 16.19%) 0.0000 -0.0031 0.2498 0.0796 0.0093 -0.0098 0.0631 -0.8069 0.0981 0.0053 -0.2392 0.0034 -0.0068 0.0054 -0.2092 -0.0223 -0.0540 0.0866 -0.0426 0.1052 -0.0381 0.0146 -0.1055 0.0144 0.0199 -0.3160 0.1682 70. (0.00020) RY*( 5) C 3 s( 46.37%)p 0.54( 25.18%)d 0.61( 28.45%) 0.0000 0.0006 -0.3289 0.5963 0.0013 -0.0039 -0.0420 -0.0213 -0.0500 0.0219 0.2394 0.0647 0.4189 -0.0071 0.0239 -0.0884 0.0337 -0.0436 -0.0459 -0.1356 0.0605 0.0564 0.0312 -0.3293 0.2235 -0.2720 0.1482 71. (0.00020) RY*( 6) C 3 s( 8.09%)p 2.83( 22.93%)d 8.52( 68.97%) -0.0000 0.0057 0.2044 0.1968 0.0187 0.0026 -0.0065 -0.0295 -0.1298 0.0013 0.1078 -0.3352 -0.2400 -0.0065 0.1259 -0.0899 0.0777 -0.6922 0.3310 -0.0863 0.0027 0.0797 0.1080 0.1870 -0.0297 -0.1374 0.1444 72. (0.00016) RY*( 7) C 3 s( 2.83%)p10.72( 30.32%)d23.63( 66.85%) 0.0000 0.0033 -0.0499 0.1589 0.0229 0.0014 -0.0026 0.0830 -0.0393 0.0068 0.1153 -0.1502 0.0034 0.0291 -0.1993 0.4064 -0.2306 -0.1457 0.0911 0.6185 -0.2302 -0.3799 -0.1893 -0.1215 0.0724 0.0571 0.0001 73. (0.00009) RY*( 8) C 3 s( 33.64%)p 1.14( 38.51%)d 0.83( 27.86%) 74. (0.00006) RY*( 9) C 3 s( 6.55%)p 2.67( 17.47%)d11.60( 75.98%) 75. (0.00001) RY*(10) C 3 s( 3.86%)p23.90( 92.16%)d 1.03( 3.99%) 76. (0.00001) RY*(11) C 3 s( 2.05%)p31.29( 64.06%)d16.56( 33.89%) 77. (0.00000) RY*(12) C 3 s( 0.04%)p99.99( 98.35%)d44.61( 1.62%) 78. (0.00000) RY*(13) C 3 s( 95.46%)p 0.02( 1.46%)d 0.03( 3.08%) 79. (0.00000) RY*(14) C 3 s( 1.24%)p 3.85( 4.76%)d76.11( 94.01%) 80. (0.00001) RY*(15) C 3 s( 31.50%)p 1.70( 53.69%)d 0.47( 14.82%) 81. (0.00000) RY*(16) C 3 s( 0.02%)p99.99( 1.86%)d99.99( 98.12%) 82. (0.00000) RY*(17) C 3 s( 0.08%)p86.99( 6.63%)d99.99( 93.30%) 83. (0.00001) RY*(18) C 3 s( 0.08%)p99.99( 10.02%)d99.99( 89.89%) 84. (0.00001) RY*(19) C 3 s( 12.72%)p 6.45( 82.12%)d 0.41( 5.16%) 85. (0.00000) RY*(20) C 3 s( 9.12%)p 0.24( 2.23%)d 9.72( 88.66%) 86. (0.00001) RY*(21) C 3 s( 3.73%)p 8.75( 32.63%)d17.07( 63.64%) 87. (0.00000) RY*(22) C 3 s( 1.64%)p 2.71( 4.44%)d57.36( 93.92%) 88. (0.00091) RY*( 1) H 4 s( 97.90%)p 0.02( 2.10%) -0.0030 0.9894 0.0019 0.0580 -0.1269 -0.0394 89. (0.00012) RY*( 2) H 4 s( 13.24%)p 6.55( 86.76%) 0.0018 -0.0472 0.3608 -0.6472 -0.6690 0.0329 90. (0.00012) RY*( 3) H 4 s( 11.83%)p 7.45( 88.17%) 0.0012 -0.0426 0.3413 0.5397 -0.3003 0.7073 91. (0.00005) RY*( 4) H 4 s( 69.83%)p 0.43( 30.17%) 92. (0.00005) RY*( 5) H 4 s( 7.23%)p12.83( 92.77%) 93. (0.00092) RY*( 1) H 5 s( 96.83%)p 0.03( 3.17%) -0.0034 0.9840 -0.0059 -0.0820 -0.1579 -0.0049 94. (0.00011) RY*( 2) H 5 s( 69.07%)p 0.45( 30.93%) 0.0074 0.0636 0.8286 0.5505 0.0793 -0.0000 95. (0.00011) RY*( 3) H 5 s( 0.02%)p99.99( 99.98%) -0.0000 0.0025 0.0124 -0.0180 -0.0066 0.9997 96. (0.00008) RY*( 4) H 5 s( 4.13%)p23.21( 95.87%) 97. (0.00003) RY*( 5) H 5 s( 29.97%)p 2.34( 70.03%) 98. (0.00092) RY*( 1) H 6 s( 97.08%)p 0.03( 2.92%) -0.0031 0.9853 0.0020 0.0633 -0.1513 0.0483 99. (0.00012) RY*( 2) H 6 s( 0.68%)p99.99( 99.32%) 0.0003 -0.0197 0.0800 0.8405 0.0546 -0.5328 100. (0.00012) RY*( 3) H 6 s( 27.69%)p 2.61( 72.31%) 0.0035 -0.0630 0.5224 -0.2889 -0.6658 -0.4432 101. (0.00005) RY*( 4) H 6 s( 59.19%)p 0.69( 40.81%) 102. (0.00004) RY*( 5) H 6 s( 15.40%)p 5.49( 84.60%) 103. (0.00493) RY*( 1) C 7 s( 0.13%)p99.99( 94.07%)d43.36( 5.80%) 0.0000 0.0056 0.0311 0.0183 0.0026 0.0020 -0.5968 -0.0257 0.0226 -0.0207 0.7582 0.0267 -0.0008 0.0024 -0.0846 0.0121 -0.0035 0.0767 -0.0989 -0.0112 -0.0021 0.0045 0.0130 -0.0094 0.2019 -0.0030 -0.0336 104. (0.00115) RY*( 2) C 7 s( 0.69%)p99.99( 79.57%)d28.76( 19.75%) 0.0000 0.0034 0.0578 0.0593 -0.0018 -0.0072 -0.1393 -0.1630 0.0190 -0.0027 -0.0458 0.0178 -0.0350 -0.0244 0.8134 -0.2765 0.0834 0.0649 -0.0181 0.2191 0.1865 -0.2536 -0.1595 -0.0301 0.0665 -0.1171 -0.0370 105. (0.00093) RY*( 3) C 7 s( 45.71%)p 0.45( 20.59%)d 0.74( 33.71%) 0.0000 -0.0096 0.6118 0.2875 -0.0073 -0.0104 0.0738 -0.3111 -0.0110 -0.0373 -0.0643 -0.2813 0.0376 -0.0024 -0.1260 0.0358 -0.0147 0.2365 0.1979 -0.0251 -0.0300 0.1161 -0.0322 0.1823 0.3020 -0.3086 0.0791 106. (0.00065) RY*( 4) C 7 s( 10.39%)p 7.94( 82.47%)d 0.69( 7.14%) 0.0000 0.0143 -0.1051 0.3036 -0.0212 -0.0270 -0.5323 -0.3603 0.2576 -0.0005 -0.4579 0.2651 -0.1891 0.0031 -0.1314 0.0980 -0.0420 0.1334 -0.1095 -0.0557 -0.0470 0.0214 0.0663 -0.0035 -0.1547 0.0805 -0.0329 107. (0.00043) RY*( 5) C 7 s( 8.09%)p 4.71( 38.14%)d 6.64( 53.77%) -0.0000 0.0012 0.0714 0.2754 -0.0043 0.0147 -0.2758 0.4245 0.0966 -0.0079 -0.0686 -0.3113 -0.0930 -0.0027 0.0372 -0.0575 -0.0233 -0.5068 -0.0115 -0.0124 0.0357 0.0326 -0.0448 0.3714 -0.2693 -0.2283 0.1168 108. (0.00025) RY*( 6) C 7 s( 18.26%)p 3.46( 63.21%)d 1.02( 18.53%) 0.0000 0.0087 0.3295 -0.2711 0.0215 -0.0090 -0.3872 0.4764 0.0041 -0.0124 -0.3554 0.0163 0.3520 -0.0039 -0.0501 -0.0383 0.0209 0.1180 0.0546 0.0725 0.0479 0.0248 -0.0187 -0.3543 0.1784 0.0437 0.0255 109. (0.00015) RY*( 7) C 7 s( 41.00%)p 0.96( 39.20%)d 0.48( 19.80%) -0.0000 -0.0003 0.1340 0.6228 0.0644 0.0085 0.1483 0.3169 -0.3560 0.0057 0.0615 0.3017 -0.2166 -0.0016 0.0271 0.0133 -0.0076 0.0310 -0.1926 -0.0721 -0.0573 -0.0729 0.0265 -0.3689 0.0640 -0.0065 0.0721 110. (0.00015) RY*( 8) C 7 s( 1.86%)p11.05( 20.61%)d41.59( 77.53%) -0.0000 -0.0004 0.1220 0.0612 -0.0044 0.0046 0.0488 -0.0759 0.0639 0.0048 0.0196 0.0548 0.0884 -0.0280 -0.3628 -0.2173 -0.0543 -0.1544 0.0390 0.4395 -0.0048 -0.7031 0.2341 0.0198 -0.0255 0.0156 -0.0791 111. (0.00008) RY*( 9) C 7 s( 0.14%)p91.86( 12.57%)d99.99( 87.29%) 112. (0.00009) RY*(10) C 7 s( 6.64%)p 6.44( 42.77%)d 7.62( 50.59%) 113. (0.00004) RY*(11) C 7 s( 25.64%)p 1.47( 37.63%)d 1.43( 36.74%) 114. (0.00002) RY*(12) C 7 s( 11.21%)p 5.13( 57.45%)d 2.80( 31.34%) 115. (0.00000) RY*(13) C 7 s( 21.39%)p 3.47( 74.28%)d 0.20( 4.32%) 116. (0.00001) RY*(14) C 7 s( 1.51%)p 6.78( 10.27%)d58.28( 88.22%) 117. (0.00000) RY*(15) C 7 s( 92.33%)p 0.05( 4.85%)d 0.03( 2.83%) 118. (0.00000) RY*(16) C 7 s( 0.05%)p99.99( 5.41%)d99.99( 94.54%) 119. (0.00000) RY*(17) C 7 s( 0.28%)p99.99( 84.61%)d53.71( 15.11%) 120. (0.00000) RY*(18) C 7 s( 0.07%)p82.72( 5.67%)d99.99( 94.26%) 121. (0.00000) RY*(19) C 7 s( 0.33%)p99.99( 94.06%)d17.27( 5.61%) 122. (0.00000) RY*(20) C 7 s( 9.46%)p 1.08( 10.26%)d 8.48( 80.27%) 123. (0.00000) RY*(21) C 7 s( 3.24%)p 4.84( 15.68%)d25.00( 81.07%) 124. (0.00000) RY*(22) C 7 s( 1.51%)p 4.80( 7.25%)d60.40( 91.24%) 125. (0.00257) RY*( 1) C 8 s( 8.10%)p11.01( 89.20%)d 0.33( 2.69%) -0.0000 0.0113 0.2839 0.0166 -0.0057 0.0057 -0.6819 -0.0469 0.0001 0.0240 -0.6452 0.0674 -0.0021 0.0033 -0.0569 0.0107 -0.0029 0.0604 0.0753 0.0084 0.0062 0.0018 -0.0119 0.0424 0.1059 -0.0657 0.0055 126. (0.00113) RY*( 2) C 8 s( 0.05%)p99.99( 87.40%)d99.99( 12.55%) -0.0000 -0.0000 -0.0118 0.0191 0.0022 0.0014 0.0401 0.0239 -0.0085 0.0006 -0.1272 0.0386 0.0027 -0.0151 0.8981 -0.1987 0.0885 -0.0003 0.0358 -0.0784 -0.2472 0.1752 0.1490 -0.0066 0.0350 0.0344 0.0402 127. (0.00043) RY*( 3) C 8 s( 16.86%)p 4.39( 74.01%)d 0.54( 9.13%) -0.0000 -0.0061 -0.2639 0.3135 -0.0247 0.0218 0.4413 0.1302 -0.3494 -0.0081 -0.5616 0.0041 0.2785 -0.0006 -0.1076 0.0238 0.0255 -0.1792 0.0970 -0.0019 0.0278 0.0265 -0.0500 -0.0648 0.0211 -0.1680 0.1139 128. (0.00029) RY*( 4) C 8 s( 46.42%)p 0.76( 35.42%)d 0.39( 18.15%) 0.0000 0.0079 0.3203 0.6013 0.0003 -0.0176 -0.2346 0.2058 -0.1396 -0.0008 0.2564 -0.3500 0.2121 -0.0002 0.0366 -0.0394 0.0297 -0.3175 -0.0717 -0.0459 0.0008 -0.0138 0.0332 -0.0303 -0.2202 0.1341 -0.0695 129. (0.00017) RY*( 5) C 8 s( 16.31%)p 3.94( 64.26%)d 1.19( 19.43%) -0.0000 0.0023 0.2210 0.3358 0.0382 0.0014 0.0451 0.4178 0.1918 0.0085 0.1389 0.6353 -0.0348 -0.0015 -0.0115 0.0702 -0.0022 0.2252 -0.0857 0.0494 -0.0240 0.1054 -0.0853 -0.0469 0.0147 -0.2762 0.1901 130. (0.00008) RY*( 6) C 8 s( 1.83%)p19.84( 36.22%)d33.93( 61.95%) 131. (0.00004) RY*( 7) C 8 s( 5.53%)p 4.12( 22.80%)d12.95( 71.66%) 132. (0.00001) RY*( 8) C 8 s( 62.50%)p 0.45( 27.90%)d 0.15( 9.60%) 133. (0.00001) RY*( 9) C 8 s( 11.47%)p 5.80( 66.54%)d 1.92( 21.99%) 134. (0.00001) RY*(10) C 8 s( 19.95%)p 3.46( 69.07%)d 0.55( 10.98%) 135. (0.00001) RY*(11) C 8 s( 0.06%)p99.99( 91.92%)d99.99( 8.02%) 136. (0.00001) RY*(12) C 8 s( 1.84%)p12.14( 22.28%)d41.33( 75.88%) 137. (0.00001) RY*(13) C 8 s( 4.50%)p 4.02( 18.08%)d17.21( 77.42%) 138. (0.00001) RY*(14) C 8 s( 1.03%)p 2.37( 2.44%)d93.65( 96.53%) 139. (0.00000) RY*(15) C 8 s( 0.01%)p 1.00( 5.68%)d16.59( 94.31%) 140. (0.00001) RY*(16) C 8 s( 1.46%)p48.38( 70.52%)d19.23( 28.02%) 141. (0.00000) RY*(17) C 8 s( 0.25%)p11.02( 2.79%)d99.99( 96.96%) 142. (0.00000) RY*(18) C 8 s( 0.35%)p 8.05( 2.79%)d99.99( 96.86%) 143. (0.00001) RY*(19) C 8 s( 1.92%)p 3.18( 6.10%)d47.86( 91.98%) 144. (0.00000) RY*(20) C 8 s( 99.42%)p 0.00( 0.48%)d 0.00( 0.10%) 145. (0.00000) RY*(21) C 8 s( 0.07%)p99.99( 99.52%)d 6.31( 0.41%) 146. (0.00000) RY*(22) C 8 s( 0.08%)p59.64( 4.98%)d99.99( 94.93%) 147. (0.00028) RY*( 1) H 9 s( 85.79%)p 0.17( 14.21%) -0.0052 0.9262 -0.0004 0.3751 0.0372 -0.0037 148. (0.00012) RY*( 2) H 9 s( 47.57%)p 1.10( 52.43%) 0.0025 -0.0718 0.6859 0.2455 -0.6812 -0.0001 149. (0.00012) RY*( 3) H 9 s( 0.20%)p99.99( 99.80%) 0.0004 -0.0036 0.0442 -0.0052 0.0431 -0.9981 150. (0.00006) RY*( 4) H 9 s( 51.02%)p 0.96( 48.98%) 151. (0.00001) RY*( 5) H 9 s( 15.45%)p 5.47( 84.55%) 152. (0.00057) RY*( 1) H 10 s( 96.84%)p 0.03( 3.16%) -0.0036 0.9841 -0.0001 0.0331 -0.1229 -0.1241 153. (0.00014) RY*( 2) H 10 s( 37.22%)p 1.69( 62.78%) -0.0005 -0.0179 0.6098 0.5730 -0.3834 0.3905 154. (0.00012) RY*( 3) H 10 s( 1.90%)p51.57( 98.10%) 0.0032 -0.0143 0.1371 -0.7381 -0.5975 0.2815 155. (0.00006) RY*( 4) H 10 s( 56.36%)p 0.77( 43.64%) 156. (0.00003) RY*( 5) H 10 s( 7.71%)p11.98( 92.29%) 157. (0.00055) RY*( 1) H 11 s( 97.32%)p 0.03( 2.68%) -0.0033 0.9865 -0.0017 -0.0018 -0.1328 0.0957 158. (0.00015) RY*( 2) H 11 s( 30.96%)p 2.23( 69.04%) -0.0021 0.0067 0.5563 0.6776 -0.2584 -0.4056 159. (0.00012) RY*( 3) H 11 s( 9.37%)p 9.67( 90.63%) 0.0039 -0.0252 0.3050 -0.6940 -0.4906 -0.4289 160. (0.00007) RY*( 4) H 11 s( 55.45%)p 0.80( 44.55%) 161. (0.00003) RY*( 5) H 11 s( 6.93%)p13.42( 93.07%) 162. (0.00112) RY*( 1) H 12 s( 96.66%)p 0.03( 3.34%) -0.0043 0.9831 0.0053 0.0499 0.1712 0.0404 163. (0.00016) RY*( 2) H 12 s( 41.31%)p 1.42( 58.69%) 0.0011 -0.0843 0.6372 0.1570 0.5412 -0.5190 164. (0.00013) RY*( 3) H 12 s( 0.16%)p99.99( 99.84%) -0.0023 0.0262 0.0303 -0.9816 0.1583 -0.0988 165. (0.00005) RY*( 4) H 12 s( 45.66%)p 1.19( 54.34%) 166. (0.00004) RY*( 5) H 12 s( 16.25%)p 5.15( 83.75%) 167. (0.00109) RY*( 1) H 13 s( 97.15%)p 0.03( 2.85%) -0.0044 0.9856 0.0042 0.0447 0.1629 0.0004 168. (0.00016) RY*( 2) H 13 s( 48.01%)p 1.08( 51.99%) 0.0014 -0.0639 0.6899 0.0773 0.3459 0.6279 169. (0.00012) RY*( 3) H 13 s( 0.72%)p99.99( 99.28%) 0.0028 -0.0251 0.0811 0.9784 -0.1179 -0.1472 170. (0.00005) RY*( 4) H 13 s( 9.54%)p 9.48( 90.46%) 171. (0.00005) RY*( 5) H 13 s( 44.61%)p 1.24( 55.39%) 172. (0.00095) RY*( 1) H 14 s( 94.64%)p 0.06( 5.36%) -0.0030 0.9728 0.0010 -0.2002 0.0979 -0.0629 173. (0.00012) RY*( 2) H 14 s( 35.12%)p 1.85( 64.88%) 0.0052 -0.0579 0.5898 -0.4474 0.0816 0.6648 174. (0.00010) RY*( 3) H 14 s( 4.98%)p19.06( 95.02%) 0.0048 -0.0244 0.2219 0.3493 0.9069 -0.0752 175. (0.00005) RY*( 4) H 14 s( 41.15%)p 1.43( 58.85%) 176. (0.00003) RY*( 5) H 14 s( 24.13%)p 3.14( 75.87%) 177. (0.00090) RY*( 1) H 15 s( 96.73%)p 0.03( 3.27%) -0.0035 0.9835 -0.0047 -0.0893 0.1571 0.0099 178. (0.00011) RY*( 2) H 15 s( 64.91%)p 0.54( 35.09%) 0.0065 0.0394 0.8047 -0.3912 -0.4448 -0.0003 179. (0.00011) RY*( 3) H 15 s( 0.22%)p99.99( 99.78%) -0.0004 -0.0025 0.0467 0.0032 0.0821 -0.9955 180. (0.00007) RY*( 4) H 15 s( 12.79%)p 6.82( 87.21%) 181. (0.00003) RY*( 5) H 15 s( 25.37%)p 2.94( 74.63%) 182. (0.00100) RY*( 1) H 16 s( 95.88%)p 0.04( 4.12%) -0.0031 0.9792 -0.0004 -0.1832 0.0766 0.0427 183. (0.00013) RY*( 2) H 16 s( 35.70%)p 1.80( 64.30%) 0.0039 -0.0303 0.5967 -0.3206 0.0330 -0.7342 184. (0.00010) RY*( 3) H 16 s( 14.22%)p 6.03( 85.78%) 0.0066 -0.0097 0.3769 0.3433 0.8379 0.1945 185. (0.00006) RY*( 4) H 16 s( 30.06%)p 2.33( 69.94%) 186. (0.00003) RY*( 5) H 16 s( 24.16%)p 3.14( 75.84%) 187. (0.01614) BD*( 1) C 1 - C 2 ( 50.30%) 0.7092* C 1 s( 31.20%)p 2.20( 68.58%)d 0.01( 0.22%) 0.0004 0.5581 0.0238 0.0006 -0.0002 -0.7322 0.0188 0.0098 0.0019 0.3842 -0.0057 -0.0076 -0.0026 -0.0377 0.0033 -0.0007 -0.0007 -0.0346 0.0004 0.0018 0.0000 -0.0001 -0.0004 0.0226 -0.0012 -0.0220 0.0000 ( 49.70%) -0.7050* C 2 s( 33.03%)p 2.03( 66.92%)d 0.00( 0.05%) -0.0000 0.5747 0.0018 -0.0005 -0.0003 0.7104 0.0007 -0.0047 -0.0002 -0.4054 0.0015 0.0028 -0.0001 0.0072 -0.0002 -0.0007 0.0000 -0.0168 -0.0003 0.0004 0.0003 0.0000 0.0006 0.0092 -0.0010 -0.0107 -0.0076 188. (0.00533) BD*( 1) C 1 - H 14 ( 36.45%) 0.6037* C 1 s( 21.11%)p 3.73( 78.74%)d 0.01( 0.15%) 0.0003 -0.4594 0.0094 0.0007 0.0002 -0.3956 0.0124 -0.0033 -0.0001 -0.1661 -0.0182 0.0018 0.0009 -0.7764 -0.0046 -0.0009 -0.0014 -0.0052 -0.0023 -0.0101 -0.0047 -0.0255 0.0038 0.0002 -0.0010 -0.0257 -0.0018 ( 63.55%) -0.7972* H 14 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0006 -0.0002 0.0090 0.0030 0.0136 189. (0.00693) BD*( 1) C 1 - H 15 ( 37.56%) 0.6128* C 1 s( 25.31%)p 2.95( 74.59%)d 0.00( 0.10%) -0.0002 0.5030 -0.0058 0.0002 0.0003 -0.0634 -0.0233 0.0063 0.0004 -0.8570 -0.0094 -0.0049 -0.0003 -0.0819 -0.0006 -0.0002 -0.0004 0.0146 -0.0007 0.0028 -0.0005 0.0035 0.0013 -0.0213 -0.0058 -0.0166 -0.0010 ( 62.44%) -0.7902* H 15 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0011 0.0005 -0.0000 0.0155 0.0009 190. (0.00635) BD*( 1) C 1 - H 16 ( 36.70%) 0.6058* C 1 s( 22.40%)p 3.46( 77.47%)d 0.01( 0.13%) 0.0002 -0.4732 0.0077 -0.0002 -0.0000 -0.5468 0.0083 -0.0045 -0.0002 -0.2968 -0.0219 0.0025 0.0008 0.6221 0.0044 0.0009 0.0019 -0.0151 -0.0021 0.0153 0.0048 0.0269 -0.0026 0.0004 -0.0024 -0.0081 -0.0022 ( 63.30%) -0.7956* H 16 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0010 -0.0003 0.0114 0.0057 -0.0102 191. (0.01995) BD*( 1) C 2 - C 3 ( 49.95%) 0.7068* C 2 s( 32.94%)p 2.03( 67.01%)d 0.00( 0.05%) -0.0000 -0.5739 0.0033 0.0015 -0.0001 -0.0029 -0.0081 -0.0014 0.0004 -0.8185 -0.0042 0.0065 0.0005 -0.0004 0.0002 -0.0002 -0.0002 -0.0015 -0.0021 -0.0003 -0.0010 0.0000 0.0002 0.0190 -0.0012 0.0093 0.0046 ( 50.05%) -0.7074* C 3 s( 31.14%)p 2.20( 68.63%)d 0.01( 0.23%) -0.0003 -0.5577 -0.0205 0.0024 0.0000 -0.0230 0.0120 -0.0010 -0.0015 0.8277 -0.0178 -0.0125 -0.0008 -0.0042 0.0009 -0.0003 -0.0002 0.0017 -0.0010 -0.0007 0.0003 -0.0001 0.0001 0.0419 -0.0007 0.0236 -0.0005 192. (0.02847) BD*( 1) C 2 - C 7 ( 50.33%) 0.7094* C 2 s( 33.99%)p 1.94( 65.97%)d 0.00( 0.05%) 0.0000 0.5830 -0.0000 0.0018 0.0001 -0.7032 0.0058 0.0087 0.0004 -0.4062 -0.0035 0.0036 0.0003 -0.0049 0.0005 0.0007 -0.0002 0.0164 0.0009 0.0005 0.0003 0.0003 0.0002 0.0104 0.0006 -0.0087 -0.0030 ( 49.67%) -0.7048* C 7 s( 29.72%)p 2.36( 70.09%)d 0.01( 0.19%) 0.0003 0.5450 0.0146 -0.0024 -0.0007 0.6895 -0.0120 -0.0092 -0.0059 0.4724 -0.0070 -0.0023 0.0029 0.0441 -0.0034 0.0004 0.0012 0.0345 0.0000 0.0011 0.0005 0.0018 -0.0005 0.0147 0.0009 -0.0220 0.0021 193. (0.00662) BD*( 1) C 3 - H 4 ( 36.44%) 0.6036* C 3 s( 21.89%)p 3.56( 77.97%)d 0.01( 0.14%) -0.0002 0.4678 -0.0059 0.0009 -0.0002 -0.4702 -0.0124 0.0019 0.0012 0.3042 -0.0186 0.0042 -0.0001 0.6823 0.0035 0.0015 0.0018 -0.0056 -0.0028 -0.0318 0.0002 -0.0020 0.0060 0.0117 0.0004 0.0144 0.0020 ( 63.56%) -0.7973* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0011 0.0001 0.0094 -0.0070 -0.0118 194. (0.00665) BD*( 1) C 3 - H 5 ( 37.44%) 0.6119* C 3 s( 25.47%)p 2.92( 74.43%)d 0.00( 0.10%) 0.0002 -0.5046 0.0057 -0.0011 -0.0004 -0.7827 -0.0199 -0.0031 0.0005 -0.3605 0.0149 -0.0086 0.0002 -0.0326 -0.0006 -0.0000 -0.0000 -0.0111 -0.0052 -0.0015 -0.0006 0.0005 -0.0006 -0.0231 -0.0028 0.0168 0.0013 ( 62.56%) -0.7909* H 5 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0005 0.0133 0.0075 0.0003 195. (0.00582) BD*( 1) C 3 - H 6 ( 36.38%) 0.6031* C 3 s( 21.50%)p 3.64( 78.35%)d 0.01( 0.15%) -0.0003 0.4636 -0.0068 0.0005 -0.0003 -0.4049 -0.0116 0.0012 0.0009 0.2961 -0.0189 0.0038 -0.0003 -0.7289 -0.0041 -0.0012 -0.0017 -0.0046 -0.0023 0.0303 -0.0007 0.0023 -0.0063 0.0089 0.0004 0.0205 0.0018 ( 63.62%) -0.7976* H 6 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0009 0.0001 0.0081 -0.0067 0.0126 196. (0.00816) BD*( 1) C 7 - C 8 ( 46.50%) 0.6819* C 7 s( 31.06%)p 2.22( 68.89%)d 0.00( 0.05%) 0.0001 -0.5570 -0.0192 0.0012 -0.0005 0.7214 -0.0151 -0.0071 -0.0021 -0.4058 -0.0203 0.0085 0.0002 -0.0551 0.0018 0.0008 -0.0004 0.0173 0.0040 0.0009 0.0009 -0.0026 0.0002 -0.0021 -0.0039 0.0143 -0.0010 ( 53.50%) -0.7315* C 8 s( 28.22%)p 2.54( 71.68%)d 0.00( 0.10%) -0.0002 -0.5309 -0.0172 0.0033 0.0000 -0.7532 0.0077 0.0169 0.0026 0.3818 -0.0197 -0.0052 0.0018 0.0542 -0.0022 -0.0008 0.0004 0.0203 0.0006 0.0028 0.0001 -0.0019 0.0003 -0.0173 0.0004 0.0179 -0.0016 197. (0.01510) BD*( 1) C 7 - H 12 ( 36.32%) 0.6027* C 7 s( 18.88%)p 4.29( 80.96%)d 0.01( 0.16%) -0.0004 0.4342 -0.0178 0.0021 -0.0001 0.0198 0.0159 -0.0014 -0.0021 -0.4547 0.0004 -0.0040 -0.0006 -0.7759 -0.0087 -0.0051 -0.0027 -0.0065 0.0006 -0.0213 0.0055 0.0209 0.0020 -0.0052 -0.0032 0.0236 0.0014 ( 63.68%) -0.7980* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0019 -0.0001 -0.0018 0.0117 0.0134 198. (0.01610) BD*( 1) C 7 - H 13 ( 36.55%) 0.6046* C 7 s( 20.41%)p 3.89( 79.46%)d 0.01( 0.13%) -0.0003 0.4514 -0.0161 0.0021 0.0001 0.0393 0.0160 -0.0029 -0.0024 -0.6340 -0.0056 -0.0060 -0.0010 0.6250 0.0091 0.0041 0.0028 -0.0119 0.0019 0.0179 -0.0043 -0.0247 -0.0025 -0.0129 -0.0037 0.0077 0.0018 ( 63.45%) -0.7965* H 13 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0022 0.0000 -0.0026 0.0144 -0.0096 199. (0.00363) BD*( 1) C 8 - H 9 ( 37.96%) 0.6161* C 8 s( 23.87%)p 3.18( 76.03%)d 0.00( 0.10%) 0.0001 -0.4886 0.0013 -0.0027 -0.0002 0.6441 -0.0036 0.0063 0.0001 0.5845 0.0185 0.0039 0.0001 0.0576 0.0021 0.0003 0.0001 -0.0245 -0.0034 -0.0025 -0.0004 -0.0037 0.0007 0.0046 -0.0028 0.0183 -0.0023 ( 62.04%) -0.7876* H 9 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0000 -0.0003 -0.0131 -0.0087 -0.0007 200. (0.00585) BD*( 1) C 8 - H 10 ( 39.01%) 0.6246* C 8 s( 23.90%)p 3.18( 75.99%)d 0.00( 0.11%) 0.0000 -0.4888 0.0066 -0.0002 0.0000 0.0769 -0.0216 0.0006 -0.0002 -0.4181 0.0015 -0.0007 0.0004 -0.7607 -0.0051 -0.0026 -0.0013 0.0002 -0.0001 -0.0041 0.0054 -0.0239 -0.0000 0.0043 0.0018 -0.0223 -0.0006 ( 60.99%) -0.7810* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0008 -0.0002 -0.0052 0.0074 0.0137 201. (0.00578) BD*( 1) C 8 - H 11 ( 39.10%) 0.6253* C 8 s( 23.99%)p 3.16( 75.89%)d 0.00( 0.11%) 0.0000 -0.4898 0.0058 0.0003 0.0002 0.0970 -0.0212 0.0018 0.0004 -0.5793 0.0007 -0.0007 0.0004 0.6430 0.0060 0.0021 0.0014 -0.0002 0.0013 0.0033 -0.0056 0.0290 -0.0001 0.0104 0.0017 -0.0117 -0.0004 ( 60.90%) -0.7804* H 11 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0008 -0.0001 -0.0059 0.0105 -0.0116 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 91.5 150.8 92.6 152.3 1.9 89.6 330.4 1.1 2. BD ( 1) C 1 - H 14 29.5 27.5 28.6 25.2 1.4 -- -- -- 4. BD ( 1) C 1 - H 16 133.2 31.1 135.1 30.1 1.9 -- -- -- 5. BD ( 1) C 2 - C 3 90.1 90.3 90.0 89.2 1.1 -- -- -- 6. BD ( 1) C 2 - C 7 91.6 211.5 90.3 210.5 1.6 87.0 35.1 3.9 7. BD ( 1) C 3 - H 4 41.1 150.3 39.1 148.9 2.2 -- -- -- 9. BD ( 1) C 3 - H 6 144.2 147.7 145.8 145.9 1.9 -- -- -- 10. BD ( 1) C 7 - C 8 86.4 151.9 86.3 149.1 2.8 93.6 333.7 1.8 11. BD ( 1) C 7 - H 12 148.4 278.7 149.9 274.0 2.8 -- -- -- 12. BD ( 1) C 7 - H 13 47.9 277.1 45.3 274.4 3.2 -- -- -- 13. BD ( 1) C 8 - H 9 93.8 222.2 93.9 223.2 1.0 -- -- -- 14. BD ( 1) C 8 - H 10 29.1 102.1 28.7 97.6 2.2 -- -- -- 15. BD ( 1) C 8 - H 11 137.6 100.9 138.2 97.7 2.2 -- -- -- 21. LP*( 1) C 2 -- -- 179.2 1.6 -- -- -- -- 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 / 66. RY*( 1) C 3 1.23 1.52 0.039 1. BD ( 1) C 1 - C 2 /103. RY*( 1) C 7 1.74 1.54 0.046 1. BD ( 1) C 1 - C 2 /188. BD*( 1) C 1 - H 14 0.58 1.08 0.022 1. BD ( 1) C 1 - C 2 /189. BD*( 1) C 1 - H 15 0.61 1.11 0.023 1. BD ( 1) C 1 - C 2 /190. BD*( 1) C 1 - H 16 0.61 1.09 0.023 1. BD ( 1) C 1 - C 2 /192. BD*( 1) C 2 - C 7 0.51 1.15 0.022 1. BD ( 1) C 1 - C 2 /193. BD*( 1) C 3 - H 4 0.78 1.09 0.026 1. BD ( 1) C 1 - C 2 /195. BD*( 1) C 3 - H 6 0.66 1.08 0.024 1. BD ( 1) C 1 - C 2 /196. BD*( 1) C 7 - C 8 2.43 1.11 0.046 2. BD ( 1) C 1 - H 14 / 21. LP*( 1) C 2 15.29 0.36 0.073 2. BD ( 1) C 1 - H 14 / 44. RY*( 1) C 2 0.70 1.30 0.027 2. BD ( 1) C 1 - H 14 /192. BD*( 1) C 2 - C 7 1.93 0.94 0.039 3. BD ( 1) C 1 - H 15 / 46. RY*( 3) C 2 0.99 2.59 0.045 3. BD ( 1) C 1 - H 15 /191. BD*( 1) C 2 - C 3 5.16 0.94 0.062 4. BD ( 1) C 1 - H 16 / 21. LP*( 1) C 2 8.77 0.37 0.056 4. BD ( 1) C 1 - H 16 / 44. RY*( 1) C 2 0.78 1.30 0.029 4. BD ( 1) C 1 - H 16 /192. BD*( 1) C 2 - C 7 3.04 0.94 0.048 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 1.73 1.46 0.045 5. BD ( 1) C 2 - C 3 / 44. RY*( 1) C 2 0.58 1.51 0.026 5. BD ( 1) C 2 - C 3 /103. RY*( 1) C 7 1.73 1.55 0.046 5. BD ( 1) C 2 - C 3 /189. BD*( 1) C 1 - H 15 1.65 1.11 0.038 5. BD ( 1) C 2 - C 3 /193. BD*( 1) C 3 - H 4 0.64 1.09 0.024 5. BD ( 1) C 2 - C 3 /194. BD*( 1) C 3 - H 5 0.63 1.12 0.024 5. BD ( 1) C 2 - C 3 /195. BD*( 1) C 3 - H 6 0.63 1.08 0.023 5. BD ( 1) C 2 - C 3 /197. BD*( 1) C 7 - H 12 0.51 1.07 0.021 5. BD ( 1) C 2 - C 3 /198. BD*( 1) C 7 - H 13 1.01 1.09 0.030 6. BD ( 1) C 2 - C 7 / 22. RY*( 1) C 1 1.71 1.46 0.045 6. BD ( 1) C 2 - C 7 / 66. RY*( 1) C 3 1.58 1.52 0.044 6. BD ( 1) C 2 - C 7 /125. RY*( 1) C 8 0.62 1.56 0.028 6. BD ( 1) C 2 - C 7 /190. BD*( 1) C 1 - H 16 0.84 1.09 0.027 6. BD ( 1) C 2 - C 7 /194. BD*( 1) C 3 - H 5 1.54 1.11 0.037 6. BD ( 1) C 2 - C 7 /196. BD*( 1) C 7 - C 8 1.23 1.10 0.033 6. BD ( 1) C 2 - C 7 /197. BD*( 1) C 7 - H 12 0.51 1.06 0.021 6. BD ( 1) C 2 - C 7 /198. BD*( 1) C 7 - H 13 0.54 1.08 0.022 6. BD ( 1) C 2 - C 7 /199. BD*( 1) C 8 - H 9 0.52 1.15 0.022 7. BD ( 1) C 3 - H 4 / 21. LP*( 1) C 2 11.42 0.36 0.064 7. BD ( 1) C 3 - H 4 / 44. RY*( 1) C 2 0.82 1.30 0.030 7. BD ( 1) C 3 - H 4 /187. BD*( 1) C 1 - C 2 2.75 0.93 0.046 8. BD ( 1) C 3 - H 5 / 44. RY*( 1) C 2 1.29 1.31 0.037 8. BD ( 1) C 3 - H 5 /191. BD*( 1) C 2 - C 3 0.57 0.94 0.021 8. BD ( 1) C 3 - H 5 /192. BD*( 1) C 2 - C 7 5.19 0.95 0.063 9. BD ( 1) C 3 - H 6 / 21. LP*( 1) C 2 13.00 0.36 0.068 9. BD ( 1) C 3 - H 6 / 44. RY*( 1) C 2 0.82 1.30 0.030 9. BD ( 1) C 3 - H 6 /187. BD*( 1) C 1 - C 2 2.47 0.93 0.044 10. BD ( 1) C 7 - C 8 / 44. RY*( 1) C 2 1.17 1.41 0.036 10. BD ( 1) C 7 - C 8 /187. BD*( 1) C 1 - C 2 3.36 1.04 0.053 10. BD ( 1) C 7 - C 8 /192. BD*( 1) C 2 - C 7 1.77 1.05 0.039 10. BD ( 1) C 7 - C 8 /197. BD*( 1) C 7 - H 12 0.80 0.97 0.025 10. BD ( 1) C 7 - C 8 /198. BD*( 1) C 7 - H 13 0.72 0.99 0.024 11. BD ( 1) C 7 - H 12 / 21. LP*( 1) C 2 17.90 0.35 0.077 11. BD ( 1) C 7 - H 12 / 45. RY*( 2) C 2 1.24 1.33 0.037 11. BD ( 1) C 7 - H 12 /126. RY*( 2) C 8 0.53 1.45 0.026 11. BD ( 1) C 7 - H 12 /191. BD*( 1) C 2 - C 3 2.41 0.91 0.043 11. BD ( 1) C 7 - H 12 /197. BD*( 1) C 7 - H 12 0.54 0.84 0.020 11. BD ( 1) C 7 - H 12 /200. BD*( 1) C 8 - H 10 2.37 0.92 0.043 12. BD ( 1) C 7 - H 13 / 21. LP*( 1) C 2 9.94 0.35 0.058 12. BD ( 1) C 7 - H 13 / 45. RY*( 2) C 2 1.47 1.33 0.040 12. BD ( 1) C 7 - H 13 /191. BD*( 1) C 2 - C 3 3.61 0.92 0.052 12. BD ( 1) C 7 - H 13 /201. BD*( 1) C 8 - H 11 2.30 0.92 0.042 13. BD ( 1) C 8 - H 9 /192. BD*( 1) C 2 - C 7 4.45 0.90 0.057 14. BD ( 1) C 8 - H 10 /106. RY*( 4) C 7 0.55 1.82 0.028 14. BD ( 1) C 8 - H 10 /197. BD*( 1) C 7 - H 12 3.20 0.83 0.046 15. BD ( 1) C 8 - H 11 /104. RY*( 2) C 7 0.55 1.53 0.026 15. BD ( 1) C 8 - H 11 /198. BD*( 1) C 7 - H 13 3.17 0.85 0.046 16. CR ( 1) C 1 / 44. RY*( 1) C 2 1.52 10.83 0.115 16. CR ( 1) C 1 / 45. RY*( 2) C 2 1.05 10.87 0.096 16. CR ( 1) C 1 /172. RY*( 1) H 14 0.58 11.06 0.071 16. CR ( 1) C 1 /182. RY*( 1) H 16 0.56 11.04 0.070 16. CR ( 1) C 1 /191. BD*( 1) C 2 - C 3 0.63 10.46 0.073 16. CR ( 1) C 1 /192. BD*( 1) C 2 - C 7 0.65 10.47 0.074 17. CR ( 1) C 2 / 26. RY*( 5) C 1 0.89 10.78 0.088 17. CR ( 1) C 2 / 67. RY*( 2) C 3 0.93 11.31 0.092 17. CR ( 1) C 2 /106. RY*( 4) C 7 0.76 11.49 0.083 17. CR ( 1) C 2 /108. RY*( 6) C 7 0.63 11.65 0.077 18. CR ( 1) C 3 / 44. RY*( 1) C 2 2.50 10.83 0.147 18. CR ( 1) C 3 / 88. RY*( 1) H 4 0.55 10.92 0.069 18. CR ( 1) C 3 / 93. RY*( 1) H 5 0.53 11.08 0.069 18. CR ( 1) C 3 / 98. RY*( 1) H 6 0.55 10.94 0.069 18. CR ( 1) C 3 /187. BD*( 1) C 1 - C 2 0.64 10.46 0.073 18. CR ( 1) C 3 /192. BD*( 1) C 2 - C 7 0.61 10.47 0.072 19. CR ( 1) C 7 / 45. RY*( 2) C 2 2.12 10.88 0.136 19. CR ( 1) C 7 /127. RY*( 3) C 8 0.54 11.86 0.071 19. CR ( 1) C 7 /187. BD*( 1) C 1 - C 2 0.57 10.47 0.069 19. CR ( 1) C 7 /191. BD*( 1) C 2 - C 3 0.73 10.47 0.079 20. CR ( 1) C 8 /103. RY*( 1) C 7 0.72 10.83 0.079 20. CR ( 1) C 8 /147. RY*( 1) H 9 0.56 11.28 0.071 21. LP*( 1) C 2 /188. BD*( 1) C 1 - H 14 2.31 0.51 0.064 21. LP*( 1) C 2 /190. BD*( 1) C 1 - H 16 1.75 0.52 0.056 21. LP*( 1) C 2 /193. BD*( 1) C 3 - H 4 1.99 0.52 0.060 21. LP*( 1) C 2 /195. BD*( 1) C 3 - H 6 2.16 0.51 0.062 21. LP*( 1) C 2 /197. BD*( 1) C 7 - H 12 2.33 0.50 0.063 21. LP*( 1) C 2 /198. BD*( 1) C 7 - H 13 1.81 0.51 0.056 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11) 1. BD ( 1) C 1 - C 2 1.98367 -0.90621 196(v),103(v),66(v),193(v) 195(v),190(g),189(g),188(g) 192(g) 2. BD ( 1) C 1 - H 14 1.90926 -0.69713 21(v),192(v),44(v) 3. BD ( 1) C 1 - H 15 1.98459 -0.70948 191(v),46(v) 4. BD ( 1) C 1 - H 16 1.93536 -0.70145 21(v),192(v),44(v) 5. BD ( 1) C 2 - C 3 1.98344 -0.90928 103(v),22(v),189(v),198(v) 193(g),195(g),194(g),44(g) 197(v) 6. BD ( 1) C 2 - C 7 1.98082 -0.90433 22(v),66(v),194(v),196(g) 190(v),125(v),198(g),199(v) 197(g) 7. BD ( 1) C 3 - H 4 1.92218 -0.70073 21(v),187(v),44(v) 8. BD ( 1) C 3 - H 5 1.98587 -0.71028 192(v),44(v),191(g) 9. BD ( 1) C 3 - H 6 1.91514 -0.69987 21(v),187(v),44(v) 10. BD ( 1) C 7 - C 8 1.98801 -0.80844 187(v),192(g),44(v),197(g) 198(g) 11. BD ( 1) C 7 - H 12 1.88527 -0.68283 21(v),191(v),200(v),45(v) 197(g),126(v) 12. BD ( 1) C 7 - H 13 1.91628 -0.68822 21(v),191(v),201(v),45(v) 13. BD ( 1) C 8 - H 9 1.98436 -0.66026 192(v) 14. BD ( 1) C 8 - H 10 1.98430 -0.66722 197(v),106(v) 15. BD ( 1) C 8 - H 11 1.98566 -0.66843 198(v),104(v) 16. CR ( 1) C 1 1.99913 -10.23015 44(v),45(v),192(v),191(v) 172(v),182(v) 17. CR ( 1) C 2 1.99921 -10.34443 67(v),26(v),106(v),108(v) 18. CR ( 1) C 3 1.99912 -10.23036 44(v),187(v),192(v),98(v) 88(v),93(v) 19. CR ( 1) C 7 1.99904 -10.24038 45(v),191(v),187(v),127(v) 20. CR ( 1) C 8 1.99935 -10.19423 103(v),147(v) 21. LP*( 1) C 2 0.44918 -0.33642 188(v),197(v),195(v),193(v) 198(v),190(v) 22. RY*( 1) C 1 0.00541 0.55477 23. RY*( 2) C 1 0.00040 0.68373 24. RY*( 3) C 1 0.00033 0.45436 25. RY*( 4) C 1 0.00026 1.72086 26. RY*( 5) C 1 0.00024 0.43240 27. RY*( 6) C 1 0.00019 1.15273 28. RY*( 7) C 1 0.00010 0.57480 29. RY*( 8) C 1 0.00008 1.20436 30. RY*( 9) C 1 0.00005 1.09711 31. RY*( 10) C 1 0.00002 0.82750 32. RY*( 11) C 1 0.00000 0.44415 33. RY*( 12) C 1 0.00000 2.98351 34. RY*( 13) C 1 0.00000 22.93282 35. RY*( 14) C 1 0.00000 3.17693 36. RY*( 15) C 1 0.00000 0.38739 37. RY*( 16) C 1 0.00000 2.71922 38. RY*( 17) C 1 0.00000 2.83493 39. RY*( 18) C 1 0.00000 3.20359 40. RY*( 19) C 1 0.00001 1.73790 41. RY*( 20) C 1 0.00000 3.24880 42. RY*( 21) C 1 0.00000 1.01612 43. RY*( 22) C 1 0.00000 3.09909 44. RY*( 1) C 2 0.00470 0.60181 45. RY*( 2) C 2 0.00403 0.64414 46. RY*( 3) C 2 0.00147 1.88061 47. RY*( 4) C 2 0.00110 1.85118 48. RY*( 5) C 2 0.00062 1.45463 49. RY*( 6) C 2 0.00044 1.47995 50. RY*( 7) C 2 0.00036 2.36855 51. RY*( 8) C 2 0.00026 1.66565 52. RY*( 9) C 2 0.00019 1.42283 53. RY*( 10) C 2 0.00012 1.15114 54. RY*( 11) C 2 0.00008 2.24058 55. RY*( 12) C 2 0.00007 2.42869 56. RY*( 13) C 2 0.00002 5.02847 57. RY*( 14) C 2 0.00001 1.52194 58. RY*( 15) C 2 0.00000 2.61881 59. RY*( 16) C 2 0.00000 1.70892 60. RY*( 17) C 2 0.00000 17.34487 61. RY*( 18) C 2 0.00000 0.98662 62. RY*( 19) C 2 0.00000 0.79806 63. RY*( 20) C 2 0.00000 2.41385 64. RY*( 21) C 2 0.00000 3.40055 65. RY*( 22) C 2 0.00000 2.69546 66. RY*( 1) C 3 0.00450 0.61469 67. RY*( 2) C 3 0.00076 0.96803 68. RY*( 3) C 3 0.00040 0.46746 69. RY*( 4) C 3 0.00028 0.37451 70. RY*( 5) C 3 0.00020 1.18029 71. RY*( 6) C 3 0.00020 1.16359 72. RY*( 7) C 3 0.00016 0.99361 73. RY*( 8) C 3 0.00009 0.86879 74. RY*( 9) C 3 0.00006 1.54977 75. RY*( 10) C 3 0.00001 2.83124 76. RY*( 11) C 3 0.00001 0.93266 77. RY*( 12) C 3 0.00000 2.97766 78. RY*( 13) C 3 0.00000 21.96475 79. RY*( 14) C 3 0.00000 3.17660 80. RY*( 15) C 3 0.00001 1.00794 81. RY*( 16) C 3 0.00000 3.33536 82. RY*( 17) C 3 0.00000 0.95008 83. RY*( 18) C 3 0.00001 2.40120 84. RY*( 19) C 3 0.00001 1.50509 85. RY*( 20) C 3 0.00000 3.09688 86. RY*( 21) C 3 0.00001 0.95129 87. RY*( 22) C 3 0.00000 3.18365 88. RY*( 1) H 4 0.00091 0.69236 89. RY*( 2) H 4 0.00012 1.85933 90. RY*( 3) H 4 0.00012 1.80253 91. RY*( 4) H 4 0.00005 2.01535 92. RY*( 5) H 4 0.00005 2.37245 93. RY*( 1) H 5 0.00092 0.84783 94. RY*( 2) H 5 0.00011 2.20275 95. RY*( 3) H 5 0.00011 1.76940 96. RY*( 4) H 5 0.00008 2.00292 97. RY*( 5) H 5 0.00003 2.04330 98. RY*( 1) H 6 0.00092 0.70790 99. RY*( 2) H 6 0.00012 1.79228 100. RY*( 3) H 6 0.00012 1.92796 101. RY*( 4) H 6 0.00005 2.11658 102. RY*( 5) H 6 0.00004 2.22637 103. RY*( 1) C 7 0.00493 0.63800 104. RY*( 2) C 7 0.00115 0.85709 105. RY*( 3) C 7 0.00093 1.18824 106. RY*( 4) C 7 0.00065 1.14788 107. RY*( 5) C 7 0.00043 1.02654 108. RY*( 6) C 7 0.00025 1.30723 109. RY*( 7) C 7 0.00015 1.45101 110. RY*( 8) C 7 0.00015 0.96780 111. RY*( 9) C 7 0.00008 2.35975 112. RY*( 10) C 7 0.00009 2.17938 113. RY*( 11) C 7 0.00004 0.89399 114. RY*( 12) C 7 0.00002 2.01834 115. RY*( 13) C 7 0.00000 2.78751 116. RY*( 14) C 7 0.00001 2.82844 117. RY*( 15) C 7 0.00000 21.18682 118. RY*( 16) C 7 0.00000 1.43466 119. RY*( 17) C 7 0.00000 0.39195 120. RY*( 18) C 7 0.00000 3.20041 121. RY*( 19) C 7 0.00000 2.92190 122. RY*( 20) C 7 0.00000 2.75683 123. RY*( 21) C 7 0.00000 1.36907 124. RY*( 22) C 7 0.00000 2.95744 125. RY*( 1) C 8 0.00257 0.65922 126. RY*( 2) C 8 0.00113 0.76688 127. RY*( 3) C 8 0.00043 1.61662 128. RY*( 4) C 8 0.00029 0.99119 129. RY*( 5) C 8 0.00017 0.42837 130. RY*( 6) C 8 0.00008 1.27947 131. RY*( 7) C 8 0.00004 1.63601 132. RY*( 8) C 8 0.00001 0.58823 133. RY*( 9) C 8 0.00001 2.09367 134. RY*( 10) C 8 0.00001 0.41946 135. RY*( 11) C 8 0.00001 0.12382 136. RY*( 12) C 8 0.00001 2.14206 137. RY*( 13) C 8 0.00001 1.36660 138. RY*( 14) C 8 0.00001 2.98213 139. RY*( 15) C 8 0.00000 2.87699 140. RY*( 16) C 8 0.00001 1.60331 141. RY*( 17) C 8 0.00000 1.56894 142. RY*( 18) C 8 0.00000 2.87596 143. RY*( 19) C 8 0.00001 1.67353 144. RY*( 20) C 8 0.00000 22.87577 145. RY*( 21) C 8 0.00000 3.06601 146. RY*( 22) C 8 0.00000 3.26425 147. RY*( 1) H 9 0.00028 1.08481 148. RY*( 2) H 9 0.00012 1.84576 149. RY*( 3) H 9 0.00012 1.80163 150. RY*( 4) H 9 0.00006 1.97470 151. RY*( 5) H 9 0.00001 2.19298 152. RY*( 1) H 10 0.00057 0.70646 153. RY*( 2) H 10 0.00014 1.89524 154. RY*( 3) H 10 0.00012 1.84412 155. RY*( 4) H 10 0.00006 2.07815 156. RY*( 5) H 10 0.00003 2.39315 157. RY*( 1) H 11 0.00055 0.66807 158. RY*( 2) H 11 0.00015 1.90789 159. RY*( 3) H 11 0.00012 1.85071 160. RY*( 4) H 11 0.00007 2.07011 161. RY*( 5) H 11 0.00003 2.40399 162. RY*( 1) H 12 0.00112 0.83080 163. RY*( 2) H 12 0.00016 1.81076 164. RY*( 3) H 12 0.00013 1.97158 165. RY*( 4) H 12 0.00005 2.17602 166. RY*( 5) H 12 0.00004 2.20943 167. RY*( 1) H 13 0.00109 0.82378 168. RY*( 2) H 13 0.00016 1.84928 169. RY*( 3) H 13 0.00012 1.99900 170. RY*( 4) H 13 0.00005 2.51601 171. RY*( 5) H 13 0.00005 1.87046 172. RY*( 1) H 14 0.00095 0.82982 173. RY*( 2) H 14 0.00012 1.94425 174. RY*( 3) H 14 0.00010 1.83584 175. RY*( 4) H 14 0.00005 2.00523 176. RY*( 5) H 14 0.00003 2.02203 177. RY*( 1) H 15 0.00090 0.74739 178. RY*( 2) H 15 0.00011 2.15578 179. RY*( 3) H 15 0.00011 1.75993 180. RY*( 4) H 15 0.00007 2.01100 181. RY*( 5) H 15 0.00003 2.12285 182. RY*( 1) H 16 0.00100 0.80634 183. RY*( 2) H 16 0.00013 1.90735 184. RY*( 3) H 16 0.00010 1.95707 185. RY*( 4) H 16 0.00006 1.97769 186. RY*( 5) H 16 0.00003 2.05118 187. BD*( 1) C 1 - C 2 0.01614 0.22812 188. BD*( 1) C 1 - H 14 0.00533 0.17080 189. BD*( 1) C 1 - H 15 0.00693 0.20369 190. BD*( 1) C 1 - H 16 0.00635 0.18348 191. BD*( 1) C 2 - C 3 0.01995 0.23006 192. BD*( 1) C 2 - C 7 0.02847 0.23999 193. BD*( 1) C 3 - H 4 0.00662 0.17900 194. BD*( 1) C 3 - H 5 0.00665 0.20744 195. BD*( 1) C 3 - H 6 0.00582 0.17497 196. BD*( 1) C 7 - C 8 0.00816 0.19974 197. BD*( 1) C 7 - H 12 0.01510 0.16053 198. BD*( 1) C 7 - H 13 0.01610 0.17693 199. BD*( 1) C 8 - H 9 0.00363 0.25025 200. BD*( 1) C 8 - H 10 0.00585 0.23561 201. BD*( 1) C 8 - H 11 0.00578 0.23647 ------------------------------- Total Lewis 39.34005 ( 98.3501%) Valence non-Lewis 0.60607 ( 1.5152%) Rydberg non-Lewis 0.05388 ( 0.1347%) ------------------------------- Total unit 1 40.00000 (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)\C5H11(1+)\ESSELMAN\22-Aug -2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C5H11(+ 1) isoamyl tertiary carbocation\\1,1\C\C,1,1.462780061\C,2,1.459315352 ,1,119.4344653\H,3,1.099449866,2,109.121303,1,-125.3982371,0\H,3,1.086 760063,2,114.3273572,1,-0.54465106,0\H,3,1.10104372,2,108.4439557,1,12 2.9211309,0\C,2,1.461944018,1,119.373406,3,179.7326483,0\C,7,1.5221387 39,2,120.1651573,1,174.1376234,0\H,8,1.089294645,7,109.3652391,2,178.6 501931,0\H,8,1.091473295,7,111.618882,2,-62.53817262,0\H,8,1.090939748 ,7,112.1669307,2,59.52259918,0\H,7,1.10963019,8,111.5213246,9,57.93014 883,0\H,7,1.102639349,8,112.6767066,9,-54.25277945,0\H,1,1.102944819,2 ,106.98773,3,63.81469623,0\H,1,1.087541583,2,114.4532566,3,-174.748969 7,0\H,1,1.097120709,2,110.1267798,3,-48.39547197,0\\Version=ES64L-G16R evC.01\State=1-A\HF=-196.9296048\RMSD=9.950e-09\Dipole=0.3107218,0.042 0366,-0.5668127\Quadrupole=1.1197967,-3.4023477,2.282551,-0.0185793,-1 .2197802,0.0450669\PG=C01 [X(C5H11)]\\@ The archive entry for this job was punched. My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 1 minutes 48.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 48.7 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 22 12:52:12 2025.