Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273182/Gau-65514.inp" -scrdir="/scratch/webmo-1704971/273182/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 65515. 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 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------------------- C5H11(+1) 2-pentyl carbocation C1 --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 H 5 B7 1 A6 2 D5 0 H 1 B8 5 A7 6 D6 0 H 1 B9 5 A8 6 D7 0 C 3 B10 4 A9 2 D8 0 H 11 B11 3 A10 2 D9 0 H 11 B12 3 A11 2 D10 0 H 11 B13 3 A12 2 D11 0 H 2 B14 1 A13 5 D12 0 H 2 B15 1 A14 5 D13 0 Variables: B1 1.64724 B2 1.41574 B3 1.09051 B4 1.53069 B5 1.09312 B6 1.08959 B7 1.08965 B8 1.09004 B9 1.08871 B10 1.44859 B11 1.09626 B12 1.08781 B13 1.10877 B14 1.08772 B15 1.08808 A1 97.92572 A2 117.29376 A3 107.04481 A4 107.35178 A5 111.77862 A6 111.74836 A7 110.73493 A8 111.64605 A9 116.63435 A10 111.86209 A11 114.7475 A12 104.51168 A13 107.21937 A14 106.11233 D1 -83.47958 D2 173.88391 D3 178.06339 D4 -63.36778 D5 59.36274 D6 -61.84241 D7 59.76646 D8 -176.49216 D9 -132.95231 D10 -3.11483 D11 116.06397 D12 -66.27106 D13 55.34074 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 1.647238 3 6 0 1.402219 0.000000 1.842454 4 1 0 1.912672 -0.962830 1.802409 5 6 0 -1.455125 -0.155921 -0.448675 6 1 0 -1.464878 -0.121505 -1.541212 7 1 0 -1.875254 -1.110584 -0.133534 8 1 0 -2.082042 0.652701 -0.073914 9 1 0 0.609825 -0.821721 -0.375594 10 1 0 0.426647 0.941828 -0.340913 11 6 0 2.237401 1.171179 2.013368 12 1 0 3.133659 1.128872 1.383516 13 1 0 1.712892 2.120562 1.930384 14 1 0 2.644599 1.074603 3.040125 15 1 0 -0.517047 0.901173 1.969237 16 1 0 -0.499486 -0.918288 1.949204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.647238 0.000000 3 C 2.315352 1.415743 0.000000 4 H 2.798934 2.146959 1.090508 0.000000 5 C 1.530689 2.556276 3.665787 4.130440 0.000000 6 H 2.129780 3.510960 4.436688 4.826538 1.093122 7 H 2.183531 2.814449 3.984941 4.256535 1.089589 8 H 2.183204 2.779079 4.029709 4.699815 1.089652 9 H 1.090038 2.266928 2.494564 2.541854 2.170863 10 H 1.088710 2.240940 2.570189 3.229524 2.181222 11 C 3.229748 2.551798 1.448586 2.168858 4.632234 12 H 3.606700 3.341215 2.117276 2.457945 5.105345 13 H 3.340234 2.740612 2.145001 3.092506 4.569313 14 H 4.170256 3.176288 2.032903 2.493750 5.522105 15 H 2.226509 1.087720 2.124093 3.066900 2.800666 16 H 2.211817 1.088082 2.114505 2.417031 2.691518 6 7 8 9 10 6 H 0.000000 7 H 1.768684 0.000000 8 H 1.770099 1.776370 0.000000 9 H 2.480597 2.513494 3.084004 0.000000 10 H 2.479770 3.090979 2.539370 1.773377 0.000000 11 C 5.292725 5.170064 4.825261 3.511096 2.978938 12 H 5.591424 5.692610 5.436393 3.642667 3.215052 13 H 5.213162 5.251177 4.535785 3.897605 2.864023 14 H 6.269539 5.939379 5.675946 4.404939 4.045783 15 H 3.777234 3.211470 2.585616 3.120327 2.495797 16 H 3.708079 2.503500 3.010896 2.577709 3.092312 11 12 13 14 15 11 C 0.000000 12 H 1.096258 0.000000 13 H 1.087806 1.816890 0.000000 14 H 1.108768 1.728143 1.787073 0.000000 15 H 2.768002 3.704399 2.541859 3.342587 0.000000 16 H 3.443914 4.208397 3.758933 3.879045 1.819656 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 0.937504 -0.462073 -0.280007 2 6 0 -0.006411 0.791293 0.221482 3 6 0 -1.217917 0.377242 -0.382788 4 1 0 -1.366122 0.632991 -1.432471 5 6 0 2.372848 -0.140134 0.143255 6 1 0 2.998361 -0.985072 -0.156293 7 1 0 2.748945 0.755070 -0.351078 8 1 0 2.457285 -0.015832 1.222496 9 1 0 0.870066 -0.573471 -1.362238 10 1 0 0.574119 -1.372956 0.192787 11 6 0 -2.249559 -0.425070 0.242042 12 1 0 -2.581426 -1.242332 -0.408902 13 1 0 -2.016632 -0.761933 1.249807 14 1 0 -3.134266 0.242057 0.282063 15 1 0 0.000072 0.784169 1.309159 16 1 0 0.430811 1.689761 -0.209234 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4737946 2.3317782 2.2230865 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 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 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 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 **** 8 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 **** 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 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 **** 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 179.8782660911 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= 1.73D-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) = -196.908799670 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 -- -10.47873 -10.39251 -10.39051 -10.38352 -10.32938 Alpha occ. eigenvalues -- -1.05541 -0.96549 -0.90083 -0.79802 -0.78677 Alpha occ. eigenvalues -- -0.70720 -0.66529 -0.64058 -0.62645 -0.59949 Alpha occ. eigenvalues -- -0.59532 -0.57476 -0.55109 -0.52872 -0.52354 Alpha virt. eigenvalues -- -0.31643 -0.15267 -0.12882 -0.12597 -0.11831 Alpha virt. eigenvalues -- -0.09472 -0.08880 -0.08474 -0.07965 -0.07404 Alpha virt. eigenvalues -- -0.05810 -0.05126 -0.04815 -0.04025 -0.03201 Alpha virt. eigenvalues -- -0.02321 -0.01505 -0.00493 -0.00214 0.01269 Alpha virt. eigenvalues -- 0.01700 0.02138 0.04000 0.04138 0.04479 Alpha virt. eigenvalues -- 0.05160 0.07141 0.07274 0.07753 0.09509 Alpha virt. eigenvalues -- 0.11039 0.11748 0.12754 0.13099 0.14943 Alpha virt. eigenvalues -- 0.16652 0.20849 0.22228 0.23503 0.24757 Alpha virt. eigenvalues -- 0.26947 0.27297 0.29820 0.31036 0.32229 Alpha virt. eigenvalues -- 0.33703 0.36589 0.37313 0.38335 0.39937 Alpha virt. eigenvalues -- 0.41585 0.42374 0.42994 0.43710 0.44188 Alpha virt. eigenvalues -- 0.45749 0.46641 0.48102 0.49173 0.50751 Alpha virt. eigenvalues -- 0.53436 0.54254 0.54960 0.56576 0.58874 Alpha virt. eigenvalues -- 0.60855 0.61987 0.65040 0.70886 0.72856 Alpha virt. eigenvalues -- 0.73785 0.75206 0.78328 0.80845 0.85096 Alpha virt. eigenvalues -- 0.87309 0.89671 0.90885 0.96165 0.98361 Alpha virt. eigenvalues -- 1.01851 1.03825 1.05349 1.07370 1.10763 Alpha virt. eigenvalues -- 1.11537 1.13040 1.14454 1.17766 1.19553 Alpha virt. eigenvalues -- 1.24150 1.26962 1.31195 1.33774 1.48676 Alpha virt. eigenvalues -- 1.51127 1.53095 1.54981 1.58337 1.63775 Alpha virt. eigenvalues -- 1.68108 1.69452 1.70743 1.75339 1.81223 Alpha virt. eigenvalues -- 1.83874 1.94252 1.96398 1.99124 2.01071 Alpha virt. eigenvalues -- 2.02623 2.04055 2.06860 2.09242 2.10980 Alpha virt. eigenvalues -- 2.13191 2.14120 2.17365 2.19415 2.20441 Alpha virt. eigenvalues -- 2.23699 2.27293 2.30292 2.34715 2.37887 Alpha virt. eigenvalues -- 2.41246 2.45943 2.47696 2.49470 2.51964 Alpha virt. eigenvalues -- 2.52137 2.54607 2.57772 2.62767 2.64921 Alpha virt. eigenvalues -- 2.69823 2.72221 2.79135 2.91400 2.91832 Alpha virt. eigenvalues -- 2.94103 2.99417 3.00955 3.05658 3.06598 Alpha virt. eigenvalues -- 3.10091 3.12821 3.17156 3.18819 3.20305 Alpha virt. eigenvalues -- 3.24895 3.26947 3.27276 3.27884 3.31450 Alpha virt. eigenvalues -- 3.35016 3.36568 3.39025 3.41661 3.41892 Alpha virt. eigenvalues -- 3.45711 3.48031 3.53333 3.58131 3.69728 Alpha virt. eigenvalues -- 3.78462 3.96561 3.98823 3.99765 4.05700 Alpha virt. eigenvalues -- 4.06830 4.09213 4.15934 4.23365 4.29458 Alpha virt. eigenvalues -- 4.59246 23.59471 23.66952 23.80146 23.82359 Alpha virt. eigenvalues -- 23.85880 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.47873 -10.39251 -10.39051 -10.38352 -10.32938 1 1 C 1S -0.00001 0.01667 0.56278 -0.00028 -0.00106 2 2S 0.00005 0.01367 0.46300 -0.00028 -0.00095 3 2PX 0.00002 -0.00008 -0.00044 0.00001 0.00043 4 2PY -0.00003 0.00020 0.00083 -0.00001 0.00014 5 2PZ 0.00002 0.00010 0.00030 -0.00004 0.00014 6 3S -0.00072 0.00033 0.02028 0.00071 0.00081 7 3PX 0.00020 -0.00036 -0.00038 -0.00028 -0.00051 8 3PY 0.00016 -0.00004 -0.00226 0.00020 -0.00042 9 3PZ -0.00003 -0.00010 -0.00110 0.00031 -0.00028 10 4S 0.00164 0.01124 -0.01569 -0.00431 0.00693 11 4PX -0.00245 0.00002 0.00123 0.00052 0.00082 12 4PY -0.00071 0.00170 -0.00491 -0.00098 0.00034 13 4PZ -0.00157 0.00114 -0.00210 0.00004 0.00067 14 5S 0.00152 0.01393 -0.01425 -0.00171 0.03424 15 5PX 0.00480 0.00020 0.00308 -0.00038 0.01008 16 5PY -0.00044 0.00224 -0.00110 -0.00017 0.00401 17 5PZ 0.00059 0.00141 -0.00072 -0.00060 0.00389 18 6D 0 0.00012 -0.00001 0.00010 -0.00004 -0.00005 19 6D+1 -0.00001 -0.00006 0.00001 -0.00002 0.00010 20 6D-1 0.00005 0.00010 -0.00004 0.00001 0.00001 21 6D+2 -0.00021 -0.00013 -0.00007 0.00004 0.00011 22 6D-2 0.00005 -0.00011 0.00012 -0.00009 0.00010 23 7D 0 -0.00099 -0.00004 0.00205 -0.00014 0.00091 24 7D+1 0.00034 0.00032 -0.00035 -0.00010 -0.00087 25 7D-1 -0.00026 -0.00073 -0.00162 0.00006 -0.00050 26 7D+2 0.00186 0.00097 -0.00112 -0.00040 -0.00127 27 7D-2 -0.00051 0.00045 0.00160 0.00023 -0.00042 28 2 C 1S 0.00157 0.56267 -0.01667 0.00042 0.00003 29 2S 0.00131 0.46287 -0.01377 0.00039 0.00006 30 2PX -0.00060 -0.00008 0.00006 -0.00010 0.00005 31 2PY -0.00028 -0.00048 -0.00016 -0.00015 -0.00003 32 2PZ -0.00032 -0.00029 -0.00007 0.00004 0.00000 33 3S 0.00084 0.02166 -0.00076 -0.00070 -0.00003 34 3PX 0.00172 -0.00086 0.00058 0.00083 -0.00029 35 3PY 0.00103 0.00086 -0.00016 0.00081 0.00017 36 3PZ 0.00092 0.00015 0.00006 -0.00005 -0.00001 37 4S 0.00386 -0.01201 0.00998 0.00394 -0.00537 38 4PX 0.00052 -0.00103 0.00087 -0.00061 0.00145 39 4PY 0.00048 0.00471 -0.00184 -0.00030 0.00185 40 4PZ 0.00259 0.00225 -0.00131 -0.00152 0.00107 41 5S 0.00454 -0.02214 0.02606 0.00282 -0.02541 42 5PX 0.00029 -0.00028 -0.00016 0.00090 0.00460 43 5PY -0.00175 0.00217 -0.00434 -0.00034 0.00363 44 5PZ -0.00134 0.00144 -0.00352 -0.00123 0.00304 45 6D 0 0.00009 0.00013 -0.00005 -0.00003 0.00007 46 6D+1 -0.00003 0.00015 -0.00011 -0.00008 -0.00001 47 6D-1 0.00005 0.00002 0.00011 0.00001 0.00001 48 6D+2 -0.00018 0.00001 -0.00014 -0.00007 -0.00012 49 6D-2 0.00000 0.00039 -0.00018 -0.00011 0.00004 50 7D 0 0.00085 0.00144 0.00010 0.00176 -0.00062 51 7D+1 -0.00191 0.00000 0.00019 0.00084 0.00014 52 7D-1 -0.00161 -0.00166 -0.00060 -0.00050 -0.00005 53 7D+2 -0.00095 -0.00025 0.00069 -0.00019 0.00078 54 7D-2 -0.00079 0.00106 0.00021 -0.00019 -0.00012 55 3 C 1S 0.56293 -0.00164 0.00004 -0.00117 0.00001 56 2S 0.46337 -0.00133 0.00009 -0.00096 0.00006 57 2PX -0.00005 0.00050 -0.00010 -0.00045 -0.00003 58 2PY -0.00013 0.00023 0.00005 -0.00037 0.00003 59 2PZ -0.00005 0.00033 -0.00004 0.00030 0.00001 60 3S 0.02041 0.00130 -0.00052 0.00111 -0.00076 61 3PX 0.00090 -0.00108 -0.00009 0.00088 -0.00015 62 3PY 0.00003 -0.00057 -0.00024 0.00087 -0.00017 63 3PZ -0.00043 -0.00104 0.00019 -0.00081 -0.00014 64 4S -0.01119 -0.00356 -0.00123 -0.00153 0.00492 65 4PX -0.00272 0.00076 0.00000 0.00020 0.00220 66 4PY 0.00242 0.00089 -0.00164 -0.00084 -0.00041 67 4PZ -0.00499 -0.00042 -0.00001 0.00046 0.00143 68 5S 0.01482 0.00867 0.00059 0.01510 0.02194 69 5PX 0.00011 0.00304 -0.00600 -0.00391 0.00503 70 5PY -0.00293 0.00098 -0.00305 -0.00298 0.00028 71 5PZ 0.00333 0.00147 0.00090 0.00300 0.00244 72 6D 0 0.00019 -0.00006 0.00008 0.00000 0.00005 73 6D+1 0.00030 0.00001 0.00000 -0.00006 -0.00004 74 6D-1 -0.00034 -0.00000 -0.00002 -0.00004 0.00002 75 6D+2 0.00048 -0.00002 -0.00005 -0.00002 -0.00005 76 6D-2 0.00041 -0.00005 0.00015 0.00014 0.00002 77 7D 0 0.00142 0.00156 -0.00092 0.00157 -0.00040 78 7D+1 0.00016 -0.00216 -0.00006 0.00262 -0.00004 79 7D-1 -0.00029 -0.00099 0.00022 0.00106 -0.00039 80 7D+2 -0.00012 -0.00161 0.00060 -0.00031 0.00053 81 7D-2 0.00032 -0.00169 -0.00104 -0.00253 -0.00010 82 4 H 1S 0.00015 -0.00025 0.00009 -0.00022 0.00001 83 2S -0.00472 -0.00079 0.00095 -0.00129 0.00008 84 3S 0.00061 0.00118 -0.00083 0.00070 -0.00024 85 4PX -0.00019 -0.00045 -0.00004 0.00047 -0.00008 86 4PY 0.00051 -0.00016 0.00002 0.00039 -0.00004 87 4PZ -0.00208 -0.00025 0.00018 -0.00041 -0.00003 88 5 C 1S -0.00002 -0.00000 0.00105 -0.00001 0.56296 89 2S 0.00003 0.00003 0.00080 0.00000 0.46311 90 2PX -0.00001 -0.00012 -0.00036 0.00004 -0.00057 91 2PY -0.00009 0.00005 -0.00008 0.00003 -0.00012 92 2PZ -0.00005 -0.00001 -0.00012 0.00001 -0.00016 93 3S -0.00053 -0.00012 0.00080 -0.00022 0.02035 94 3PX 0.00049 0.00083 0.00042 -0.00012 0.00132 95 3PY 0.00045 -0.00035 -0.00008 -0.00013 0.00031 96 3PZ 0.00035 0.00006 0.00009 -0.00006 0.00041 97 4S 0.00145 -0.00376 0.00436 0.00194 -0.01124 98 4PX -0.00061 0.00155 -0.00042 -0.00083 0.00359 99 4PY 0.00028 0.00081 -0.00065 0.00006 0.00024 100 4PZ 0.00034 0.00059 -0.00036 -0.00058 0.00066 101 5S -0.00751 -0.00335 -0.00173 0.00031 -0.03503 102 5PX 0.00156 0.00044 0.00064 0.00014 0.00706 103 5PY 0.00072 0.00087 -0.00050 -0.00025 0.00076 104 5PZ 0.00069 0.00044 0.00022 0.00013 0.00167 105 6D 0 0.00005 0.00006 -0.00000 0.00001 0.00004 106 6D+1 -0.00001 0.00001 0.00002 -0.00003 -0.00005 107 6D-1 0.00001 -0.00003 0.00000 0.00002 -0.00001 108 6D+2 -0.00009 -0.00003 0.00002 -0.00002 -0.00007 109 6D-2 -0.00000 0.00009 0.00003 0.00001 -0.00003 110 7D 0 0.00003 -0.00043 0.00007 -0.00017 0.00076 111 7D+1 -0.00037 -0.00044 -0.00066 0.00016 -0.00073 112 7D-1 -0.00037 0.00039 0.00024 -0.00003 -0.00011 113 7D+2 0.00026 -0.00021 -0.00086 0.00013 -0.00142 114 7D-2 -0.00041 -0.00113 -0.00088 0.00008 -0.00043 115 6 H 1S 0.00007 -0.00013 -0.00011 0.00002 0.00018 116 2S -0.00022 -0.00090 -0.00167 -0.00019 -0.00357 117 3S 0.00043 0.00097 -0.00041 -0.00009 0.00346 118 4PX -0.00013 0.00002 0.00012 0.00005 0.00112 119 4PY -0.00010 -0.00026 -0.00027 -0.00002 -0.00166 120 4PZ -0.00007 -0.00011 -0.00010 -0.00001 -0.00060 121 7 H 1S 0.00002 0.00006 -0.00004 0.00005 0.00018 122 2S -0.00036 0.00048 -0.00036 -0.00036 -0.00361 123 3S -0.00000 -0.00064 0.00038 -0.00005 0.00438 124 4PX 0.00008 0.00013 -0.00002 0.00003 0.00059 125 4PY 0.00010 -0.00015 0.00006 0.00002 0.00177 126 4PZ 0.00001 -0.00002 -0.00008 -0.00001 -0.00099 127 8 H 1S 0.00004 0.00004 -0.00006 0.00002 0.00016 128 2S -0.00048 0.00043 -0.00040 0.00002 -0.00355 129 3S -0.00019 -0.00051 0.00030 0.00006 0.00439 130 4PX 0.00015 0.00015 -0.00004 -0.00001 0.00002 131 4PY 0.00006 -0.00014 -0.00004 -0.00001 0.00025 132 4PZ 0.00011 -0.00004 0.00011 -0.00001 0.00210 133 9 H 1S 0.00012 -0.00000 -0.00001 -0.00007 -0.00008 134 2S -0.00017 -0.00111 -0.00403 0.00115 -0.00131 135 3S -0.00130 -0.00070 0.00362 -0.00075 -0.00083 136 4PX 0.00026 -0.00002 -0.00028 -0.00001 -0.00011 137 4PY -0.00002 -0.00016 -0.00019 0.00007 -0.00012 138 4PZ 0.00004 -0.00025 -0.00227 0.00017 -0.00030 139 10 H 1S 0.00002 -0.00002 0.00000 -0.00003 -0.00006 140 2S 0.00048 -0.00132 -0.00461 0.00008 -0.00162 141 3S -0.00130 -0.00083 0.00390 0.00030 -0.00089 142 4PX 0.00027 -0.00011 -0.00091 -0.00001 -0.00021 143 4PY 0.00006 -0.00028 -0.00196 0.00006 -0.00033 144 4PZ 0.00004 0.00003 0.00102 0.00002 0.00003 145 11 C 1S 0.00112 -0.00042 0.00031 0.56291 0.00001 146 2S 0.00094 -0.00030 0.00020 0.46305 0.00001 147 2PX 0.00043 0.00002 -0.00004 0.00027 0.00001 148 2PY 0.00029 0.00005 0.00003 0.00025 0.00005 149 2PZ -0.00019 0.00003 -0.00001 -0.00016 -0.00002 150 3S 0.00033 -0.00060 0.00056 0.02099 0.00000 151 3PX -0.00131 -0.00025 0.00041 -0.00029 -0.00005 152 3PY -0.00073 -0.00034 -0.00007 0.00025 -0.00030 153 3PZ 0.00034 0.00004 0.00004 -0.00041 0.00010 154 4S 0.00447 0.00432 -0.00115 -0.00730 -0.00126 155 4PX 0.00090 0.00206 -0.00087 -0.00179 -0.00076 156 4PY -0.00019 0.00072 -0.00087 -0.00097 -0.00044 157 4PZ 0.00104 -0.00092 0.00061 0.00020 -0.00011 158 5S -0.01071 0.00011 -0.01045 -0.01887 0.00227 159 5PX -0.00241 -0.00077 -0.00127 -0.00228 0.00049 160 5PY -0.00130 0.00016 -0.00184 -0.00192 0.00024 161 5PZ 0.00060 -0.00061 0.00129 0.00162 -0.00070 162 6D 0 0.00010 0.00001 -0.00004 0.00006 -0.00002 163 6D+1 0.00008 0.00001 -0.00001 0.00005 -0.00001 164 6D-1 0.00001 0.00007 -0.00002 -0.00009 0.00000 165 6D+2 -0.00011 -0.00012 0.00005 0.00003 0.00001 166 6D-2 -0.00009 -0.00011 0.00004 0.00014 -0.00001 167 7D 0 -0.00017 0.00155 0.00047 0.00028 0.00031 168 7D+1 0.00090 -0.00008 0.00017 0.00042 0.00017 169 7D-1 0.00112 -0.00127 0.00023 0.00060 0.00016 170 7D+2 0.00019 0.00028 -0.00013 -0.00055 -0.00012 171 7D-2 -0.00138 0.00013 0.00011 -0.00078 0.00014 172 12 H 1S -0.00008 0.00007 -0.00005 0.00019 -0.00005 173 2S -0.00114 0.00017 -0.00014 -0.00380 -0.00016 174 3S 0.00013 -0.00012 -0.00031 0.00335 -0.00084 175 4PX -0.00008 0.00002 -0.00001 -0.00060 -0.00000 176 4PY -0.00023 -0.00017 -0.00004 -0.00153 -0.00007 177 4PZ -0.00022 0.00024 0.00002 -0.00128 -0.00002 178 13 H 1S 0.00003 0.00002 -0.00003 0.00027 -0.00004 179 2S -0.00083 -0.00247 -0.00021 -0.00309 -0.00002 180 3S -0.00084 0.00154 -0.00108 0.00335 -0.00013 181 4PX -0.00003 0.00019 -0.00000 0.00053 0.00002 182 4PY -0.00009 -0.00009 -0.00011 -0.00060 -0.00005 183 4PZ 0.00015 0.00035 0.00007 0.00176 0.00002 184 14 H 1S -0.00012 0.00007 0.00005 0.00014 0.00002 185 2S -0.00154 0.00044 0.00048 -0.00330 0.00044 186 3S 0.00033 -0.00022 0.00006 0.00324 -0.00062 187 4PX -0.00013 0.00009 0.00011 -0.00151 0.00007 188 4PY 0.00043 0.00002 -0.00006 0.00131 -0.00004 189 4PZ -0.00013 0.00017 -0.00003 -0.00002 -0.00000 190 15 H 1S -0.00010 0.00007 -0.00003 -0.00002 0.00006 191 2S -0.00209 -0.00390 -0.00090 -0.00198 0.00070 192 3S -0.00182 0.00387 -0.00135 0.00085 -0.00012 193 4PX 0.00011 0.00005 0.00008 -0.00017 -0.00014 194 4PY 0.00024 -0.00001 0.00011 0.00014 -0.00004 195 4PZ 0.00046 0.00212 0.00011 0.00035 -0.00012 196 16 H 1S -0.00021 0.00007 -0.00005 -0.00002 0.00003 197 2S -0.00158 -0.00396 -0.00088 -0.00068 0.00023 198 3S -0.00073 0.00368 -0.00162 -0.00071 0.00003 199 4PX 0.00022 0.00104 0.00009 0.00029 -0.00020 200 4PY 0.00049 0.00169 0.00012 0.00024 -0.00004 201 4PZ -0.00001 -0.00080 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2S 0.48580 198 3S 0.02789 199 4PX 0.00643 200 4PY 0.01404 201 4PZ 0.00587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190366 -0.114161 0.235805 -0.011887 0.053168 -0.022173 2 C -0.114161 5.642857 -0.059749 -0.011026 0.132581 0.012069 3 C 0.235805 -0.059749 4.978796 0.395225 -0.129236 0.004204 4 H -0.011887 -0.011026 0.395225 0.471377 -0.001717 0.000010 5 C 0.053168 0.132581 -0.129236 -0.001717 5.273215 0.378879 6 H -0.022173 0.012069 0.004204 0.000010 0.378879 0.501793 7 H -0.038520 -0.001032 -0.009615 0.000063 0.423036 -0.019644 8 H -0.017522 -0.029883 0.011630 -0.000033 0.408240 -0.020483 9 H 0.454966 -0.070992 0.026565 -0.000095 -0.043287 -0.002942 10 H 0.425972 -0.029165 -0.014644 0.000359 -0.033878 -0.003410 11 C -0.015616 -0.052051 0.359741 -0.032195 0.002996 -0.000040 12 H -0.007052 -0.013269 -0.003640 -0.004776 -0.000317 -0.000015 13 H -0.009726 0.045536 -0.066464 0.004159 0.001252 0.000006 14 H 0.004526 -0.028773 0.001255 -0.001127 -0.001373 0.000002 15 H -0.026269 0.443498 -0.042453 0.003724 -0.002012 -0.000009 16 H -0.038928 0.454314 -0.053783 -0.005274 -0.002174 0.000136 7 8 9 10 11 12 1 C -0.038520 -0.017522 0.454966 0.425972 -0.015616 -0.007052 2 C -0.001032 -0.029883 -0.070992 -0.029165 -0.052051 -0.013269 3 C -0.009615 0.011630 0.026565 -0.014644 0.359741 -0.003640 4 H 0.000063 -0.000033 -0.000095 0.000359 -0.032195 -0.004776 5 C 0.423036 0.408240 -0.043287 -0.033878 0.002996 -0.000317 6 H -0.019644 -0.020483 -0.002942 -0.003410 -0.000040 -0.000015 7 H 0.518492 -0.028783 -0.006434 0.005731 -0.000712 0.000000 8 H -0.028783 0.523773 0.005656 -0.006036 -0.000394 0.000003 9 H -0.006434 0.005656 0.516774 -0.035945 -0.006747 0.000217 10 H 0.005731 -0.006036 -0.035945 0.523883 0.007204 -0.000359 11 C -0.000712 -0.000394 -0.006747 0.007204 5.081486 0.392934 12 H 0.000000 0.000003 0.000217 -0.000359 0.392934 0.453483 13 H -0.000001 -0.000026 0.000038 0.000602 0.403331 -0.019886 14 H 0.000001 -0.000002 -0.000093 0.000000 0.376366 -0.015496 15 H -0.000313 0.002374 0.003869 -0.005829 -0.010304 0.000312 16 H 0.002852 -0.000315 -0.003619 0.004422 0.004670 -0.000113 13 14 15 16 1 C -0.009726 0.004526 -0.026269 -0.038928 2 C 0.045536 -0.028773 0.443498 0.454314 3 C -0.066464 0.001255 -0.042453 -0.053783 4 H 0.004159 -0.001127 0.003724 -0.005274 5 C 0.001252 -0.001373 -0.002012 -0.002174 6 H 0.000006 0.000002 -0.000009 0.000136 7 H -0.000001 0.000001 -0.000313 0.002852 8 H -0.000026 -0.000002 0.002374 -0.000315 9 H 0.000038 -0.000093 0.003869 -0.003619 10 H 0.000602 0.000000 -0.005829 0.004422 11 C 0.403331 0.376366 -0.010304 0.004670 12 H -0.019886 -0.015496 0.000312 -0.000113 13 H 0.476453 -0.014436 0.001550 -0.000002 14 H -0.014436 0.448523 -0.000263 -0.000332 15 H 0.001550 -0.000263 0.479138 -0.027595 16 H -0.000002 -0.000332 -0.027595 0.480422 Mulliken charges: 1 1 C -0.062951 2 C -0.320752 3 C 0.366363 4 H 0.193212 5 C -0.459374 6 H 0.171618 7 H 0.154878 8 H 0.151801 9 H 0.162068 10 H 0.161092 11 C -0.510667 12 H 0.217974 13 H 0.177615 14 H 0.231221 15 H 0.180584 16 H 0.185319 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.260209 2 C 0.045150 3 C 0.559575 5 C 0.018923 11 C 0.116143 Electronic spatial extent (au): = 597.5769 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8443 Y= 0.3373 Z= -0.6027 Tot= 2.9270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8851 YY= -28.1329 ZZ= -27.9540 XY= -0.0080 XZ= 0.5658 YZ= -0.5615 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4389 YY= -4.8089 ZZ= -4.6300 XY= -0.0080 XZ= 0.5658 YZ= -0.5615 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.4481 YYY= 0.5845 ZZZ= -0.4427 XYY= -1.4368 XXY= -3.5889 XXZ= -0.6137 XZZ= -3.0110 YZZ= 0.5931 YYZ= -1.3858 XYZ= 0.9287 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -479.8177 YYYY= -98.8924 ZZZZ= -67.5448 XXXY= -2.9356 XXXZ= -2.7452 YYYX= 3.7679 YYYZ= -1.8467 ZZZX= 3.0882 ZZZY= -1.3631 XXYY= -104.9420 XXZZ= -107.0192 YYZZ= -29.1991 XXYZ= 0.0983 YYXZ= -0.0510 ZZXY= 0.6703 N-N= 1.798782660911D+02 E-N=-8.064730405165D+02 KE= 1.959173771450D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.478729 15.957917 2 O -10.392511 15.953364 3 O -10.390514 15.959087 4 O -10.383516 15.952421 5 O -10.329380 15.955174 6 O -1.055409 1.437815 7 O -0.965485 1.389257 8 O -0.900834 1.443901 9 O -0.798021 1.349623 10 O -0.786770 1.246110 11 O -0.707204 1.056604 12 O -0.665293 1.161145 13 O -0.640575 1.020223 14 O -0.626453 1.127545 15 O -0.599493 1.069739 16 O -0.595318 1.146641 17 O -0.574756 1.157853 18 O -0.551087 1.274055 19 O -0.528720 1.081964 20 O -0.523542 1.218249 21 V -0.316431 1.444929 22 V -0.152673 0.480540 23 V -0.128821 0.454495 24 V -0.125973 0.503131 25 V -0.118305 0.401386 26 V -0.094721 0.486428 27 V -0.088797 0.451574 28 V -0.084739 0.459461 29 V -0.079654 0.365866 30 V -0.074043 0.362040 31 V -0.058103 0.573890 32 V -0.051257 0.496509 33 V -0.048152 0.380899 34 V -0.040250 0.376570 35 V -0.032014 0.380975 36 V -0.023208 0.753494 37 V -0.015053 0.547662 38 V -0.004926 0.545968 39 V -0.002144 0.480255 40 V 0.012694 0.629711 41 V 0.017002 0.733376 42 V 0.021377 0.570830 43 V 0.039997 0.704874 44 V 0.041376 0.721912 45 V 0.044795 0.675913 46 V 0.051602 0.734328 47 V 0.071411 0.719362 48 V 0.072742 0.868299 49 V 0.077532 0.691993 50 V 0.095086 1.234155 51 V 0.110388 0.897871 52 V 0.117480 0.992839 53 V 0.127536 0.900365 54 V 0.130991 0.722254 55 V 0.149426 0.789832 56 V 0.166516 1.180528 57 V 0.208489 0.920764 58 V 0.222277 0.905294 59 V 0.235033 0.891074 60 V 0.247568 0.915600 61 V 0.269470 1.009309 62 V 0.272968 1.240325 63 V 0.298204 1.138812 64 V 0.310365 1.118976 65 V 0.322288 1.041622 66 V 0.337031 1.060976 67 V 0.365893 1.570711 68 V 0.373131 1.369805 69 V 0.383346 1.507044 70 V 0.399373 1.434723 71 V 0.415854 1.441419 72 V 0.423739 1.586713 73 V 0.429941 1.456480 74 V 0.437104 1.707930 75 V 0.441875 1.567012 76 V 0.457486 1.631705 77 V 0.466413 1.744715 78 V 0.481015 1.858159 79 V 0.491728 1.546356 80 V 0.507514 1.652225 81 V 0.534365 1.764332 82 V 0.542537 1.826894 83 V 0.549602 1.704144 84 V 0.565756 1.646802 85 V 0.588740 1.701928 86 V 0.608550 1.700173 87 V 0.619869 1.664384 88 V 0.650401 1.818305 89 V 0.708863 1.512966 90 V 0.728560 1.766246 91 V 0.737853 1.568927 92 V 0.752060 1.625244 93 V 0.783282 1.640643 94 V 0.808450 1.695506 95 V 0.850958 1.667012 96 V 0.873086 1.826081 97 V 0.896713 1.918168 98 V 0.908850 1.795232 99 V 0.961654 1.820163 100 V 0.983609 1.957957 101 V 1.018513 1.992486 102 V 1.038250 1.998276 103 V 1.053485 2.142606 104 V 1.073705 2.032171 105 V 1.107633 2.331879 106 V 1.115370 2.075871 107 V 1.130404 2.441264 108 V 1.144543 2.263279 109 V 1.177662 2.171600 110 V 1.195534 2.425250 111 V 1.241500 2.356498 112 V 1.269616 2.210275 113 V 1.311947 2.180614 114 V 1.337744 2.594646 115 V 1.486764 2.411974 116 V 1.511271 2.425944 117 V 1.530946 2.409077 118 V 1.549809 2.475393 119 V 1.583370 2.440157 120 V 1.637748 2.628898 121 V 1.681078 2.653181 122 V 1.694524 2.688055 123 V 1.707432 2.634356 124 V 1.753393 2.743389 125 V 1.812231 3.125851 126 V 1.838737 2.736628 127 V 1.942518 3.624769 128 V 1.963984 3.665464 129 V 1.991239 3.635039 130 V 2.010706 3.608983 131 V 2.026226 3.734702 132 V 2.040548 3.807275 133 V 2.068604 3.689444 134 V 2.092424 3.603458 135 V 2.109799 3.484415 136 V 2.131911 3.927908 137 V 2.141197 3.854217 138 V 2.173649 4.053397 139 V 2.194146 3.302021 140 V 2.204407 3.808859 141 V 2.236993 3.780244 142 V 2.272934 3.408087 143 V 2.302925 3.480128 144 V 2.347152 3.728115 145 V 2.378867 3.755362 146 V 2.412457 3.968268 147 V 2.459432 4.095751 148 V 2.476963 4.469948 149 V 2.494696 4.129839 150 V 2.519636 4.022974 151 V 2.521370 4.425517 152 V 2.546073 4.576586 153 V 2.577717 4.769881 154 V 2.627666 5.121504 155 V 2.649211 4.880581 156 V 2.698226 5.211988 157 V 2.722205 5.009321 158 V 2.791355 4.680006 159 V 2.914000 5.993958 160 V 2.918324 5.667852 161 V 2.941028 5.764909 162 V 2.994171 5.829895 163 V 3.009545 5.633445 164 V 3.056584 5.479247 165 V 3.065979 5.789937 166 V 3.100912 5.358269 167 V 3.128206 5.857724 168 V 3.171560 5.547347 169 V 3.188185 5.546569 170 V 3.203046 5.639086 171 V 3.248949 5.536829 172 V 3.269472 5.246637 173 V 3.272760 5.168997 174 V 3.278844 5.614329 175 V 3.314495 5.421515 176 V 3.350162 5.872823 177 V 3.365683 5.807051 178 V 3.390246 5.663384 179 V 3.416608 5.931321 180 V 3.418920 5.766230 181 V 3.457111 5.496403 182 V 3.480308 5.924667 183 V 3.533334 5.786879 184 V 3.581313 5.685228 185 V 3.697285 5.782023 186 V 3.784620 5.863331 187 V 3.965610 6.259610 188 V 3.988228 6.674856 189 V 3.997653 6.171292 190 V 4.057001 6.338309 191 V 4.068298 6.333000 192 V 4.092129 6.403252 193 V 4.159339 6.554886 194 V 4.233647 6.835295 195 V 4.294579 7.111817 196 V 4.592462 7.600415 197 V 23.594714 60.325841 198 V 23.669518 60.291879 199 V 23.801465 60.370853 200 V 23.823588 60.395248 201 V 23.858798 60.408390 Total kinetic energy from orbitals= 1.959173771450D+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) 2-pentyl carbocation C1 Storage needed: 122188 in NPA, 162490 in NBO (********** 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) 1.99925 -10.25900 2 C 1 S Val( 2S) 1.07591 -0.46555 3 C 1 S Ryd( 3S) 0.00201 0.68613 4 C 1 S Ryd( 4S) 0.00051 0.72645 5 C 1 S Ryd( 5S) 0.00000 23.04633 6 C 1 px Val( 2p) 0.99341 -0.28979 7 C 1 px Ryd( 4p) 0.00209 0.44785 8 C 1 px Ryd( 3p) 0.00059 0.31505 9 C 1 px Ryd( 5p) 0.00011 3.01189 10 C 1 py Val( 2p) 1.03670 -0.28496 11 C 1 py Ryd( 4p) 0.00098 0.35224 12 C 1 py Ryd( 3p) 0.00031 0.17902 13 C 1 py Ryd( 5p) 0.00007 2.98648 14 C 1 pz Val( 2p) 1.19671 -0.28621 15 C 1 pz Ryd( 4p) 0.00111 0.41618 16 C 1 pz Ryd( 3p) 0.00023 0.15924 17 C 1 pz Ryd( 5p) 0.00005 3.05122 18 C 1 dxy Ryd( 3d) 0.00115 1.50393 19 C 1 dxy Ryd( 4d) 0.00012 2.98772 20 C 1 dxz Ryd( 3d) 0.00065 1.42782 21 C 1 dxz Ryd( 4d) 0.00011 2.73836 22 C 1 dyz Ryd( 3d) 0.00084 1.45417 23 C 1 dyz Ryd( 4d) 0.00014 2.79983 24 C 1 dx2y2 Ryd( 3d) 0.00051 1.54565 25 C 1 dx2y2 Ryd( 4d) 0.00013 2.98989 26 C 1 dz2 Ryd( 3d) 0.00176 1.55546 27 C 1 dz2 Ryd( 4d) 0.00006 3.02539 28 C 2 S Cor( 1S) 1.99917 -10.24671 29 C 2 S Val( 2S) 1.05923 -0.45894 30 C 2 S Ryd( 4S) 0.00261 0.83747 31 C 2 S Ryd( 3S) 0.00062 0.50834 32 C 2 S Ryd( 5S) 0.00000 23.03038 33 C 2 px Val( 2p) 1.05472 -0.31520 34 C 2 px Ryd( 4p) 0.00423 0.45514 35 C 2 px Ryd( 3p) 0.00031 0.41845 36 C 2 px Ryd( 5p) 0.00011 2.89333 37 C 2 py Val( 2p) 1.11950 -0.31911 38 C 2 py Ryd( 4p) 0.00226 0.39310 39 C 2 py Ryd( 3p) 0.00029 0.33824 40 C 2 py Ryd( 5p) 0.00008 2.84052 41 C 2 pz Val( 2p) 1.22020 -0.31517 42 C 2 pz Ryd( 4p) 0.00515 0.54553 43 C 2 pz Ryd( 3p) 0.00024 0.31988 44 C 2 pz Ryd( 5p) 0.00009 2.97679 45 C 2 dxy Ryd( 3d) 0.00058 1.29447 46 C 2 dxy Ryd( 4d) 0.00015 3.23227 47 C 2 dxz Ryd( 3d) 0.00107 1.27552 48 C 2 dxz Ryd( 4d) 0.00022 3.03855 49 C 2 dyz Ryd( 3d) 0.00231 1.19047 50 C 2 dyz Ryd( 4d) 0.00016 3.03774 51 C 2 dx2y2 Ryd( 3d) 0.00130 1.24999 52 C 2 dx2y2 Ryd( 4d) 0.00018 3.11413 53 C 2 dz2 Ryd( 3d) 0.00117 1.30068 54 C 2 dz2 Ryd( 4d) 0.00022 3.22843 55 C 3 S Cor( 1S) 1.99925 -10.33693 56 C 3 S Val( 2S) 1.03014 -0.48888 57 C 3 S Ryd( 3S) 0.00108 0.68006 58 C 3 S Ryd( 4S) 0.00066 1.11903 59 C 3 S Ryd( 5S) 0.00000 22.10982 60 C 3 px Val( 2p) 0.84034 -0.29468 61 C 3 px Ryd( 3p) 0.00205 0.36645 62 C 3 px Ryd( 4p) 0.00057 0.52270 63 C 3 px Ryd( 5p) 0.00006 2.86051 64 C 3 py Val( 2p) 0.67366 -0.33335 65 C 3 py Ryd( 3p) 0.00120 0.33507 66 C 3 py Ryd( 4p) 0.00041 0.49138 67 C 3 py Ryd( 5p) 0.00002 2.45674 68 C 3 pz Val( 2p) 1.10941 -0.30146 69 C 3 pz Ryd( 4p) 0.00270 0.50636 70 C 3 pz Ryd( 3p) 0.00046 0.39135 71 C 3 pz Ryd( 5p) 0.00006 2.89181 72 C 3 dxy Ryd( 3d) 0.00076 1.71451 73 C 3 dxy Ryd( 4d) 0.00019 2.87679 74 C 3 dxz Ryd( 3d) 0.00087 1.66020 75 C 3 dxz Ryd( 4d) 0.00024 2.79921 76 C 3 dyz Ryd( 3d) 0.00056 1.49592 77 C 3 dyz Ryd( 4d) 0.00011 2.55984 78 C 3 dx2y2 Ryd( 3d) 0.00072 1.59406 79 C 3 dx2y2 Ryd( 4d) 0.00010 2.72238 80 C 3 dz2 Ryd( 3d) 0.00128 1.64784 81 C 3 dz2 Ryd( 4d) 0.00032 2.86203 82 H 4 S Val( 1S) 0.77724 -0.17476 83 H 4 S Ryd( 2S) 0.00049 0.87721 84 H 4 S Ryd( 3S) 0.00011 1.59855 85 H 4 px Ryd( 2p) 0.00006 2.07699 86 H 4 py Ryd( 2p) 0.00009 1.86762 87 H 4 pz Ryd( 2p) 0.00045 2.55986 88 C 5 S Cor( 1S) 1.99932 -10.18723 89 C 5 S Val( 2S) 1.09664 -0.42091 90 C 5 S Ryd( 4S) 0.00103 0.63056 91 C 5 S Ryd( 3S) 0.00019 0.59694 92 C 5 S Ryd( 5S) 0.00000 23.17401 93 C 5 px Val( 2p) 1.01997 -0.25075 94 C 5 px Ryd( 4p) 0.00205 0.40311 95 C 5 px Ryd( 3p) 0.00041 0.16040 96 C 5 px Ryd( 5p) 0.00008 2.93907 97 C 5 py Val( 2p) 1.22395 -0.25795 98 C 5 py Ryd( 4p) 0.00202 0.41953 99 C 5 py Ryd( 3p) 0.00013 0.15283 100 C 5 py Ryd( 5p) 0.00002 3.07211 101 C 5 pz Val( 2p) 1.21164 -0.25469 102 C 5 pz Ryd( 4p) 0.00165 0.38384 103 C 5 pz Ryd( 3p) 0.00012 0.14247 104 C 5 pz Ryd( 5p) 0.00002 3.01442 105 C 5 dxy Ryd( 3d) 0.00077 1.53563 106 C 5 dxy Ryd( 4d) 0.00010 2.86260 107 C 5 dxz Ryd( 3d) 0.00035 1.42121 108 C 5 dxz Ryd( 4d) 0.00018 2.70825 109 C 5 dyz Ryd( 3d) 0.00125 1.44591 110 C 5 dyz Ryd( 4d) 0.00003 2.76226 111 C 5 dx2y2 Ryd( 3d) 0.00122 1.55413 112 C 5 dx2y2 Ryd( 4d) 0.00004 2.87042 113 C 5 dz2 Ryd( 3d) 0.00176 1.61611 114 C 5 dz2 Ryd( 4d) 0.00002 2.96036 115 H 6 S Val( 1S) 0.75527 -0.10557 116 H 6 S Ryd( 2S) 0.00046 0.63407 117 H 6 S Ryd( 3S) 0.00009 1.85977 118 H 6 px Ryd( 2p) 0.00018 2.15113 119 H 6 py Ryd( 2p) 0.00017 2.32938 120 H 6 pz Ryd( 2p) 0.00012 1.86356 121 H 7 S Val( 1S) 0.77939 -0.11149 122 H 7 S Ryd( 2S) 0.00063 0.60967 123 H 7 S Ryd( 3S) 0.00009 1.90775 124 H 7 px Ryd( 2p) 0.00015 2.02624 125 H 7 py Ryd( 2p) 0.00019 2.38200 126 H 7 pz Ryd( 2p) 0.00013 1.98476 127 H 8 S Val( 1S) 0.78005 -0.11185 128 H 8 S Ryd( 2S) 0.00061 0.57539 129 H 8 S Ryd( 3S) 0.00009 1.93598 130 H 8 px Ryd( 2p) 0.00013 1.93040 131 H 8 py Ryd( 2p) 0.00011 1.82035 132 H 8 pz Ryd( 2p) 0.00025 2.64566 133 H 9 S Val( 1S) 0.77787 -0.13887 134 H 9 S Ryd( 2S) 0.00080 0.64701 135 H 9 S Ryd( 3S) 0.00012 1.86245 136 H 9 px Ryd( 2p) 0.00013 1.97032 137 H 9 py Ryd( 2p) 0.00010 1.94175 138 H 9 pz Ryd( 2p) 0.00035 2.63754 139 H 10 S Val( 1S) 0.77995 -0.13643 140 H 10 S Ryd( 2S) 0.00081 0.69933 141 H 10 S Ryd( 3S) 0.00014 1.83638 142 H 10 px Ryd( 2p) 0.00014 2.03906 143 H 10 py Ryd( 2p) 0.00029 2.48288 144 H 10 pz Ryd( 2p) 0.00013 2.03272 145 C 11 S Cor( 1S) 1.99923 -10.23816 146 C 11 S Val( 2S) 1.10985 -0.48245 147 C 11 S Ryd( 4S) 0.00206 0.66422 148 C 11 S Ryd( 3S) 0.00012 0.44994 149 C 11 S Ryd( 5S) 0.00000 22.98253 150 C 11 px Val( 2p) 1.14901 -0.32550 151 C 11 px Ryd( 4p) 0.00348 0.34342 152 C 11 px Ryd( 3p) 0.00023 0.11839 153 C 11 px Ryd( 5p) 0.00004 2.94219 154 C 11 py Val( 2p) 1.18541 -0.32710 155 C 11 py Ryd( 4p) 0.00121 0.33388 156 C 11 py Ryd( 3p) 0.00018 0.10440 157 C 11 py Ryd( 5p) 0.00005 2.97282 158 C 11 pz Val( 2p) 1.22915 -0.31796 159 C 11 pz Ryd( 4p) 0.00344 0.41124 160 C 11 pz Ryd( 3p) 0.00011 0.10445 161 C 11 pz Ryd( 5p) 0.00007 3.01919 162 C 11 dxy Ryd( 3d) 0.00187 1.54685 163 C 11 dxy Ryd( 4d) 0.00008 3.02727 164 C 11 dxz Ryd( 3d) 0.00104 1.32702 165 C 11 dxz Ryd( 4d) 0.00006 2.81721 166 C 11 dyz Ryd( 3d) 0.00168 1.41800 167 C 11 dyz Ryd( 4d) 0.00010 2.90974 168 C 11 dx2y2 Ryd( 3d) 0.00030 1.21440 169 C 11 dx2y2 Ryd( 4d) 0.00013 2.76342 170 C 11 dz2 Ryd( 3d) 0.00140 1.40972 171 C 11 dz2 Ryd( 4d) 0.00018 2.92074 172 H 12 S Val( 1S) 0.71407 -0.15557 173 H 12 S Ryd( 2S) 0.00064 0.67217 174 H 12 S Ryd( 3S) 0.00006 1.75847 175 H 12 px Ryd( 2p) 0.00015 1.88880 176 H 12 py Ryd( 2p) 0.00018 2.26751 177 H 12 pz Ryd( 2p) 0.00015 2.08327 178 H 13 S Val( 1S) 0.74878 -0.15072 179 H 13 S Ryd( 2S) 0.00087 0.63578 180 H 13 S Ryd( 3S) 0.00007 1.79518 181 H 13 px Ryd( 2p) 0.00012 1.91524 182 H 13 py Ryd( 2p) 0.00012 1.90414 183 H 13 pz Ryd( 2p) 0.00025 2.51169 184 H 14 S Val( 1S) 0.68385 -0.16951 185 H 14 S Ryd( 2S) 0.00063 0.70245 186 H 14 S Ryd( 3S) 0.00005 1.70970 187 H 14 px Ryd( 2p) 0.00025 2.28625 188 H 14 py Ryd( 2p) 0.00015 2.06033 189 H 14 pz Ryd( 2p) 0.00010 1.72291 190 H 15 S Val( 1S) 0.74271 -0.14736 191 H 15 S Ryd( 2S) 0.00115 0.66285 192 H 15 S Ryd( 3S) 0.00010 1.86170 193 H 15 px Ryd( 2p) 0.00013 2.01256 194 H 15 py Ryd( 2p) 0.00011 1.93713 195 H 15 pz Ryd( 2p) 0.00032 2.69195 196 H 16 S Val( 1S) 0.73157 -0.14516 197 H 16 S Ryd( 2S) 0.00103 0.63557 198 H 16 S Ryd( 3S) 0.00011 1.88130 199 H 16 px Ryd( 2p) 0.00014 2.08762 200 H 16 py Ryd( 2p) 0.00030 2.53295 201 H 16 pz Ryd( 2p) 0.00013 2.03171 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 5 Population inversion found on atom C 11 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.31551 1.99925 4.30273 0.01354 6.31551 C 2 -0.47616 1.99917 4.45365 0.02335 6.47616 C 3 0.33282 1.99925 3.65354 0.01439 5.66718 H 4 0.22155 0.00000 0.77724 0.00121 0.77845 C 5 -0.56496 1.99932 4.55220 0.01345 6.56496 H 6 0.24371 0.00000 0.75527 0.00101 0.75629 H 7 0.21941 0.00000 0.77939 0.00120 0.78059 H 8 0.21876 0.00000 0.78005 0.00119 0.78124 H 9 0.22064 0.00000 0.77787 0.00149 0.77936 H 10 0.21855 0.00000 0.77995 0.00151 0.78145 C 11 -0.69049 1.99923 4.67342 0.01783 6.69049 H 12 0.28475 0.00000 0.71407 0.00118 0.71525 H 13 0.24978 0.00000 0.74878 0.00143 0.75022 H 14 0.31496 0.00000 0.68385 0.00119 0.68504 H 15 0.25547 0.00000 0.74271 0.00182 0.74453 H 16 0.26673 0.00000 0.73157 0.00171 0.73327 ======================================================================= * Total * 1.00000 9.99622 29.90630 0.09749 40.00000 Natural Population -------------------------------------------------------- Core 9.99622 ( 99.9622% of 10) Valence 29.90630 ( 99.6877% of 30) Natural Minimal Basis 39.90251 ( 99.7563% of 40) Natural Rydberg Basis 0.09749 ( 0.2437% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.23) C 2 [core]2S( 1.06)2p( 3.39)3d( 0.01)4p( 0.01) C 3 [core]2S( 1.03)2p( 2.62) H 4 1S( 0.78) C 5 [core]2S( 1.10)2p( 3.46)3d( 0.01)4p( 0.01) H 6 1S( 0.76) H 7 1S( 0.78) H 8 1S( 0.78) H 9 1S( 0.78) H 10 1S( 0.78) C 11 [core]2S( 1.11)2p( 3.56)3d( 0.01)4p( 0.01) H 12 1S( 0.71) H 13 1S( 0.75) H 14 1S( 0.68) H 15 1S( 0.74) H 16 1S( 0.73) 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 37.86675 2.13325 5 13 0 2 2 3 0.82 2(2) 1.90 37.86675 2.13325 5 13 0 2 2 3 0.82 3(1) 1.80 38.54634 1.45366 5 14 0 1 1 2 0.81 4(2) 1.80 38.54634 1.45366 5 14 0 1 1 2 0.81 5(1) 1.70 39.35363 0.64637 5 15 0 0 0 1 0.24 6(2) 1.70 39.35363 0.64637 5 15 0 0 0 1 0.24 7(1) 1.60 39.35363 0.64637 5 15 0 0 0 1 0.24 8(2) 1.60 39.35363 0.64637 5 15 0 0 0 1 0.24 9(1) 1.50 39.35363 0.64637 5 15 0 0 0 1 0.24 10(2) 1.50 39.35363 0.64637 5 15 0 0 0 1 0.24 11(1) 1.70 39.35363 0.64637 5 15 0 0 0 1 0.24 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99618 ( 99.962% of 10) Valence Lewis 29.35745 ( 97.858% of 30) ================== ============================ Total Lewis 39.35363 ( 98.384% of 40) ----------------------------------------------------- Valence non-Lewis 0.59394 ( 1.485% of 40) Rydberg non-Lewis 0.05243 ( 0.131% of 40) ================== ============================ Total non-Lewis 0.64637 ( 1.616% of 40) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.79406) BD ( 1) C 1 - C 2 ( 45.77%) 0.6765* C 1 s( 21.95%)p 3.55( 77.94%)d 0.00( 0.11%) -0.0016 -0.4684 -0.0076 0.0067 0.0008 0.5223 0.0088 -0.0136 -0.0058 -0.6618 0.0012 0.0082 0.0005 -0.2614 0.0034 0.0028 -0.0007 0.0248 -0.0027 0.0059 0.0016 -0.0114 -0.0000 0.0003 0.0042 0.0160 -0.0037 ( 54.23%) 0.7364* C 2 s( 21.75%)p 3.59( 78.08%)d 0.01( 0.17%) -0.0002 -0.4662 -0.0008 0.0113 0.0006 -0.5599 0.0054 0.0053 0.0038 0.6428 0.0070 -0.0070 -0.0027 0.2320 0.0088 -0.0036 -0.0009 0.0101 0.0024 0.0055 0.0022 -0.0308 0.0077 0.0225 -0.0027 0.0087 -0.0015 2. (1.95620) BD ( 1) C 1 - C 5 ( 53.14%) 0.7289* C 1 s( 28.65%)p 2.49( 71.27%)d 0.00( 0.08%) -0.0003 0.5347 0.0252 -0.0008 0.0003 0.7968 -0.0103 -0.0113 -0.0025 0.1610 0.0138 -0.0031 0.0001 0.2266 0.0063 -0.0028 -0.0002 0.0133 -0.0010 0.0134 -0.0013 0.0093 -0.0056 0.0141 0.0019 -0.0102 0.0021 ( 46.86%) 0.6846* C 5 s( 28.26%)p 2.53( 71.61%)d 0.00( 0.13%) 0.0005 0.5309 0.0269 0.0020 -0.0001 -0.7997 0.0180 0.0170 0.0036 -0.1570 0.0127 0.0010 -0.0012 -0.2258 0.0096 0.0035 0.0000 0.0092 0.0001 0.0153 -0.0007 0.0054 -0.0016 0.0266 -0.0014 -0.0160 0.0017 3. (1.98330) BD ( 1) C 1 - H 9 ( 61.20%) 0.7823* C 1 s( 25.00%)p 3.00( 74.89%)d 0.00( 0.11%) -0.0000 -0.4998 0.0142 -0.0037 -0.0002 0.0759 0.0096 0.0006 -0.0022 0.0739 -0.0145 -0.0009 -0.0007 0.8586 0.0030 0.0092 0.0025 0.0032 -0.0029 -0.0081 0.0017 -0.0002 -0.0033 -0.0013 0.0011 -0.0317 -0.0017 ( 38.80%) 0.6229* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 0.0000 0.0015 -0.0039 -0.0192 4. (1.98451) BD ( 1) C 1 - H 10 ( 61.12%) 0.7818* C 1 s( 24.41%)p 3.09( 75.47%)d 0.00( 0.12%) -0.0001 0.4939 -0.0148 0.0023 0.0001 -0.2910 -0.0141 -0.0018 0.0005 -0.7269 0.0066 -0.0073 -0.0024 0.3757 0.0093 0.0054 0.0024 0.0169 0.0013 -0.0140 0.0034 -0.0220 0.0004 -0.0110 -0.0046 -0.0063 -0.0001 ( 38.88%) 0.6236* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 -0.0002 0.0045 0.0172 -0.0070 5. (1.98736) BD ( 1) C 2 - C 3 ( 50.09%) 0.7077* C 2 s( 30.24%)p 2.30( 69.60%)d 0.01( 0.16%) 0.0002 0.5490 0.0316 0.0009 -0.0001 -0.7584 0.0312 0.0072 -0.0004 -0.1505 -0.0156 0.0074 0.0021 -0.3109 0.0073 0.0050 -0.0001 0.0155 0.0026 0.0254 0.0023 0.0154 -0.0035 0.0182 0.0047 -0.0108 -0.0000 ( 49.91%) 0.7065* C 3 s( 36.97%)p 1.70( 62.93%)d 0.00( 0.10%) 0.0001 0.6080 -0.0012 -0.0058 0.0002 0.6100 0.0001 -0.0117 -0.0021 0.3334 -0.0205 0.0019 -0.0001 0.3814 0.0040 -0.0062 0.0031 0.0094 0.0020 0.0221 -0.0004 0.0064 0.0023 0.0185 -0.0020 -0.0056 -0.0009 6. (1.96926) BD ( 1) C 2 - H 15 ( 62.75%) 0.7921* C 2 s( 24.40%)p 3.09( 75.50%)d 0.00( 0.10%) -0.0001 0.4937 -0.0161 0.0040 0.0003 -0.0072 -0.0131 -0.0004 -0.0004 0.0377 -0.0212 0.0002 0.0004 0.8676 0.0119 0.0063 0.0022 0.0004 -0.0013 -0.0081 0.0016 -0.0112 0.0037 0.0065 -0.0034 0.0264 0.0076 ( 37.25%) 0.6103* H 15 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0021 0.0003 0.0016 -0.0011 -0.0185 7. (1.95912) BD ( 1) C 2 - H 16 ( 63.09%) 0.7943* C 2 s( 23.68%)p 3.22( 76.22%)d 0.00( 0.10%) -0.0002 0.4864 -0.0112 0.0053 0.0001 0.3279 0.0052 0.0024 -0.0004 0.7483 0.0027 0.0073 0.0025 -0.3065 -0.0266 -0.0025 -0.0004 0.0091 0.0043 -0.0080 -0.0025 -0.0266 -0.0007 -0.0098 -0.0046 -0.0019 -0.0034 ( 36.91%) 0.6076* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0003 -0.0054 -0.0166 0.0073 8. (1.97689) BD ( 1) C 3 - H 4 ( 61.23%) 0.7825* C 3 s( 27.54%)p 2.63( 72.36%)d 0.00( 0.11%) 0.0003 -0.5244 -0.0129 -0.0118 0.0004 0.1196 -0.0009 0.0017 0.0007 -0.1995 -0.0050 -0.0013 -0.0002 0.8179 0.0199 0.0063 0.0014 0.0074 -0.0006 -0.0035 -0.0030 0.0074 0.0036 0.0035 -0.0004 -0.0303 -0.0006 ( 38.77%) 0.6226* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0021 0.0001 -0.0025 0.0054 -0.0216 9. (1.99044) BD ( 1) C 3 - C 11 ( 50.24%) 0.7088* C 3 s( 35.33%)p 1.83( 64.58%)d 0.00( 0.09%) 0.0000 0.5942 -0.0130 -0.0066 0.0002 -0.5506 0.0205 0.0044 0.0024 -0.4715 0.0045 0.0072 0.0012 0.3458 0.0127 -0.0073 0.0017 0.0190 0.0001 -0.0143 -0.0023 -0.0175 0.0034 0.0026 -0.0011 -0.0048 -0.0013 ( 49.76%) 0.7054* C 11 s( 30.43%)p 2.28( 69.41%)d 0.01( 0.15%) 0.0003 0.5508 0.0314 0.0019 -0.0000 0.6217 -0.0203 -0.0088 0.0007 0.4269 -0.0141 -0.0076 -0.0013 -0.3528 0.0136 0.0049 0.0004 0.0242 0.0025 -0.0220 -0.0007 -0.0178 0.0001 0.0049 0.0016 -0.0103 0.0001 10. (1.96189) BD ( 1) C 5 - H 6 ( 61.64%) 0.7851* C 5 s( 23.14%)p 3.32( 76.75%)d 0.00( 0.11%) -0.0003 0.4810 -0.0044 0.0006 0.0001 0.5154 -0.0076 0.0046 -0.0001 -0.6689 -0.0150 -0.0043 -0.0003 -0.2327 -0.0089 -0.0012 -0.0001 -0.0201 -0.0034 -0.0067 -0.0022 0.0171 -0.0025 -0.0126 0.0005 -0.0129 0.0008 ( 38.36%) 0.6193* H 6 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0004 0.0002 -0.0116 0.0111 0.0034 11. (1.98847) BD ( 1) C 5 - H 7 ( 60.98%) 0.7809* C 5 s( 24.30%)p 3.11( 75.59%)d 0.00( 0.11%) -0.0000 0.4929 -0.0091 -0.0015 0.0000 0.2954 -0.0194 0.0008 0.0004 0.7178 0.0081 0.0020 0.0007 -0.3909 -0.0100 -0.0014 -0.0010 0.0097 0.0034 -0.0039 -0.0042 -0.0255 0.0015 -0.0166 -0.0014 -0.0055 -0.0000 ( 39.02%) 0.6246* H 7 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0007 0.0001 -0.0082 -0.0122 0.0065 12. (1.98876) BD ( 1) C 5 - H 8 ( 60.96%) 0.7808* C 5 s( 24.35%)p 3.10( 75.54%)d 0.00( 0.11%) -0.0000 0.4934 -0.0086 -0.0005 0.0000 0.0630 -0.0219 0.0003 0.0003 0.1038 -0.0003 0.0003 -0.0004 0.8603 0.0067 0.0028 0.0014 0.0003 -0.0008 -0.0043 0.0044 0.0062 0.0001 0.0035 -0.0035 0.0317 0.0019 ( 39.04%) 0.6248* H 8 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0008 0.0001 -0.0042 -0.0014 -0.0156 13. (1.94238) BD ( 1) C 11 - H 12 ( 63.44%) 0.7965* C 11 s( 23.13%)p 3.32( 76.75%)d 0.01( 0.12%) 0.0002 -0.4809 0.0082 -0.0008 0.0000 0.2364 -0.0047 0.0027 -0.0011 0.6825 -0.0027 0.0036 0.0010 0.4952 0.0213 0.0001 0.0000 -0.0075 -0.0006 -0.0058 -0.0027 -0.0302 -0.0013 0.0060 0.0035 -0.0103 0.0033 ( 36.56%) 0.6046* H 12 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0007 -0.0001 -0.0069 -0.0119 -0.0092 14. (1.98458) BD ( 1) C 11 - H 13 ( 62.51%) 0.7906* C 11 s( 25.83%)p 2.87( 74.08%)d 0.00( 0.09%) -0.0001 0.5081 -0.0121 -0.0013 0.0005 0.1933 0.0232 -0.0040 0.0004 -0.2817 0.0101 -0.0025 -0.0004 0.7895 0.0087 0.0028 0.0006 -0.0015 -0.0033 0.0164 0.0003 -0.0096 -0.0033 0.0070 -0.0035 0.0211 0.0050 ( 37.49%) 0.6123* H 13 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 0.0003 -0.0019 0.0048 -0.0152 15. (1.89023) BD ( 1) C 11 - H 14 ( 63.95%) 0.7997* C 11 s( 20.70%)p 3.82( 79.15%)d 0.01( 0.15%) 0.0002 -0.4549 0.0085 0.0008 0.0005 0.7188 -0.0017 0.0036 -0.0006 -0.5193 -0.0154 -0.0000 -0.0000 -0.0687 0.0112 -0.0020 -0.0008 0.0298 0.0016 -0.0047 0.0007 0.0054 -0.0036 0.0072 -0.0040 0.0218 -0.0013 ( 36.05%) 0.6005* H 14 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0000 -0.0001 -0.0154 0.0081 0.0017 16. (1.99922) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0006 -0.0000 0.0000 0.0000 0.0011 0.0000 -0.0000 -0.0000 -0.0011 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 17. (1.99917) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0002 -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 18. (1.99925) 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 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 19. (1.99932) CR ( 1) C 5 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 -0.0001 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 20. (1.99923) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 -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 21. (0.43913) LP*( 1) C 3 s( 0.13%)p99.99( 99.83%)d 0.31( 0.04%) -0.0000 0.0344 -0.0077 -0.0048 -0.0009 0.5556 -0.0067 0.0014 -0.0004 -0.7908 0.0079 -0.0169 -0.0016 -0.2526 0.0055 -0.0081 -0.0018 -0.0084 -0.0011 0.0058 -0.0001 -0.0063 -0.0040 0.0092 -0.0051 -0.0110 0.0006 22. (0.00246) RY*( 1) C 1 s( 28.43%)p 2.11( 59.97%)d 0.41( 11.60%) 0.0000 0.0116 0.4921 0.2051 -0.0028 -0.0144 0.7185 0.1470 -0.0030 -0.0194 0.0296 -0.1656 0.0073 -0.0115 0.1743 -0.0482 0.0067 -0.0713 -0.1064 0.0532 -0.0300 0.0800 -0.1451 0.1574 0.1318 -0.1620 -0.0068 23. (0.00149) RY*( 2) C 1 s( 0.04%)p99.99( 83.61%)d99.99( 16.35%) 0.0000 -0.0001 -0.0106 0.0163 0.0006 -0.0029 0.1709 -0.0489 0.0271 -0.0104 0.4330 -0.0621 0.0589 0.0196 -0.7602 0.1333 -0.1136 -0.1354 -0.0540 0.1273 0.0718 0.1534 0.0756 0.1022 0.0459 0.2475 0.1334 24. (0.00081) RY*( 3) C 1 s( 24.15%)p 2.01( 48.47%)d 1.13( 27.38%) 0.0000 -0.0173 0.4270 -0.2427 0.0012 -0.0032 -0.5322 0.1707 0.1821 -0.0258 0.1650 -0.2778 0.1043 -0.0138 -0.0324 -0.1224 0.0839 -0.2862 -0.2058 -0.0316 -0.1307 0.1624 -0.1925 0.0369 0.1476 -0.2100 0.0284 25. (0.00058) RY*( 4) C 1 s( 35.13%)p 1.06( 37.20%)d 0.79( 27.67%) 0.0000 -0.0051 -0.1846 0.5626 -0.0257 0.0202 -0.1269 0.4010 -0.1226 0.0022 0.3143 -0.0101 -0.2077 0.0036 0.1340 0.0296 -0.1369 -0.3644 0.0598 -0.2690 0.0732 0.0079 0.0731 -0.2102 0.0921 -0.0288 -0.0611 26. (0.00043) RY*( 5) C 1 s( 22.77%)p 3.06( 69.74%)d 0.33( 7.48%) -0.0000 -0.0107 0.2886 0.3793 0.0217 -0.0234 -0.1738 -0.5983 0.2319 0.0081 0.3479 0.2298 -0.1830 0.0004 0.1992 0.0734 -0.0499 0.1674 -0.1502 0.0379 -0.0838 0.0644 0.0078 -0.0165 -0.0950 0.0325 0.0350 27. (0.00019) RY*( 6) C 1 s( 24.41%)p 1.97( 48.12%)d 1.13( 27.47%) 0.0000 0.0088 0.3803 0.3152 0.0009 0.0008 -0.1684 0.1024 0.0560 -0.0070 -0.5714 0.0897 -0.0920 -0.0001 -0.2938 0.0606 -0.0791 -0.0274 -0.0915 0.1932 0.3308 -0.0038 -0.0539 -0.2773 -0.0687 0.1623 -0.0893 28. (0.00014) RY*( 7) C 1 s( 19.23%)p 0.89( 17.02%)d 3.31( 63.74%) 0.0000 -0.0029 -0.1323 0.4178 0.0152 -0.0064 -0.1905 -0.1106 -0.1745 -0.0102 -0.2303 -0.1162 0.1165 -0.0056 -0.0942 0.0042 0.0458 -0.1457 0.1554 0.2537 -0.1073 -0.0017 0.0323 0.5668 -0.1008 -0.3393 0.2620 29. (0.00012) RY*( 8) C 1 s( 6.16%)p 2.22( 13.69%)d13.00( 80.15%) 0.0000 0.0044 0.2286 0.0968 -0.0020 0.0005 -0.0377 0.0674 0.0197 -0.0020 -0.1925 0.1047 -0.0613 -0.0069 -0.2733 0.0603 0.0189 0.2824 0.3151 -0.5610 -0.4585 0.1692 0.1598 0.1007 0.1721 0.0055 -0.0604 30. (0.00006) RY*( 9) C 1 s( 3.73%)p11.09( 41.31%)d14.75( 54.96%) 31. (0.00003) RY*(10) C 1 s( 0.61%)p53.09( 32.55%)d99.99( 66.84%) 32. (0.00003) RY*(11) C 1 s( 0.85%)p75.17( 63.81%)d41.63( 35.34%) 33. (0.00000) RY*(12) C 1 s( 2.54%)p34.92( 88.72%)d 3.44( 8.74%) 34. (0.00001) RY*(13) C 1 s( 1.13%)p41.54( 46.82%)d46.18( 52.05%) 35. (0.00000) RY*(14) C 1 s( 4.90%)p 1.55( 7.57%)d17.88( 87.54%) 36. (0.00000) RY*(15) C 1 s( 8.52%)p 9.41( 80.22%)d 1.32( 11.26%) 37. (0.00000) RY*(16) C 1 s( 8.30%)p10.50( 87.17%)d 0.55( 4.53%) 38. (0.00000) RY*(17) C 1 s( 2.52%)p 4.90( 12.34%)d33.83( 85.14%) 39. (0.00000) RY*(18) C 1 s( 3.42%)p 4.84( 16.58%)d23.37( 80.00%) 40. (0.00000) RY*(19) C 1 s( 99.80%)p 0.00( 0.14%)d 0.00( 0.06%) 41. (0.00000) RY*(20) C 1 s( 2.75%)p 6.79( 18.66%)d28.57( 78.59%) 42. (0.00000) RY*(21) C 1 s( 0.44%)p37.74( 16.51%)d99.99( 83.05%) 43. (0.00000) RY*(22) C 1 s( 0.15%)p66.86( 10.21%)d99.99( 89.64%) 44. (0.00697) RY*( 1) C 2 s( 1.37%)p67.42( 92.67%)d 4.33( 5.96%) 0.0000 -0.0022 0.1108 -0.0382 -0.0030 -0.0053 0.4416 0.0367 0.0032 -0.0128 0.4407 0.0106 0.0202 0.0356 -0.7263 0.0727 -0.0358 0.0023 0.0804 0.0704 -0.1176 -0.0106 -0.0388 -0.1073 0.0310 -0.0499 -0.1332 45. (0.00257) RY*( 2) C 2 s( 20.23%)p 3.54( 71.56%)d 0.41( 8.21%) -0.0000 0.0052 0.4208 0.1588 -0.0060 -0.0073 -0.7553 0.0534 0.0351 0.0004 0.0590 0.0537 0.0225 0.0023 -0.3615 0.0530 0.0255 -0.0879 -0.0576 0.0719 -0.0139 -0.0467 -0.0476 0.1879 0.0720 -0.1388 -0.0382 46. (0.00123) RY*( 3) C 2 s( 55.70%)p 0.56( 31.17%)d 0.24( 13.13%) 0.0000 -0.0048 0.7410 -0.0869 0.0187 0.0351 0.2768 0.1078 -0.2157 0.0245 0.0084 0.1357 -0.0704 0.0182 0.3605 0.0752 -0.1252 -0.2087 0.0969 0.0709 -0.1231 0.1249 -0.0203 0.0561 0.1671 0.0329 -0.1000 47. (0.00058) RY*( 4) C 2 s( 53.18%)p 0.46( 24.62%)d 0.42( 22.20%) -0.0000 0.0020 0.1091 0.7209 -0.0118 0.0179 0.2098 0.2396 -0.1211 -0.0192 0.0090 -0.3143 0.1533 -0.0020 0.0721 0.0330 0.0274 0.0604 -0.0737 -0.0747 -0.0136 -0.2270 0.1858 0.1640 -0.2652 -0.1482 0.0440 48. (0.00044) RY*( 5) C 2 s( 5.35%)p 6.11( 32.71%)d11.58( 61.94%) 0.0000 -0.0074 0.1878 -0.1322 0.0265 -0.0047 0.0886 -0.1857 -0.1580 0.0002 -0.2926 -0.1404 -0.1285 0.0090 -0.1384 0.2028 -0.2786 0.2149 -0.2833 -0.3804 0.3746 -0.1622 -0.1863 -0.1714 0.0427 -0.3396 0.0198 49. (0.00026) RY*( 6) C 2 s( 3.19%)p23.12( 73.75%)d 7.23( 23.06%) 0.0000 -0.0203 0.0203 0.1751 -0.0207 0.0079 0.2094 -0.0191 0.0274 0.0084 -0.6838 0.1711 0.1340 -0.0004 -0.3409 -0.1910 0.1580 -0.1306 -0.1337 -0.0594 -0.1015 0.2495 -0.1412 0.2093 0.0927 0.1998 -0.0858 50. (0.00019) RY*( 7) C 2 s( 3.01%)p27.36( 82.41%)d 4.84( 14.58%) -0.0000 0.0075 0.0595 0.1609 -0.0249 -0.0103 0.0210 -0.8460 -0.0798 0.0023 0.0770 -0.1929 0.0710 -0.0066 0.0305 0.0972 0.2070 -0.3273 0.0079 -0.0100 -0.1036 -0.0989 0.0770 -0.0469 0.0770 0.0585 0.0225 51. (0.00013) RY*( 8) C 2 s( 1.15%)p50.61( 58.25%)d35.28( 40.60%) -0.0000 0.0100 0.1024 -0.0283 -0.0115 -0.0078 -0.0115 -0.1571 -0.0868 -0.0047 0.3157 0.1729 0.0458 0.0009 0.0152 -0.6429 -0.0696 0.0956 -0.0302 -0.5366 0.0886 0.1194 0.0894 0.2478 -0.1240 0.0340 0.0058 52. (0.00008) RY*( 9) C 2 s( 14.82%)p 2.44( 36.20%)d 3.31( 48.98%) 53. (0.00009) RY*(10) C 2 s( 0.37%)p44.75( 16.42%)d99.99( 83.22%) 54. (0.00006) RY*(11) C 2 s( 2.78%)p11.42( 31.77%)d23.52( 65.45%) 55. (0.00004) RY*(12) C 2 s( 2.86%)p 7.26( 20.79%)d26.67( 76.35%) 56. (0.00000) RY*(13) C 2 s( 5.40%)p13.27( 71.64%)d 4.25( 22.96%) 57. (0.00000) RY*(14) C 2 s( 1.88%)p 8.56( 16.06%)d43.74( 82.06%) 58. (0.00000) RY*(15) C 2 s( 3.29%)p19.66( 64.60%)d 9.77( 32.11%) 59. (0.00000) RY*(16) C 2 s( 3.83%)p 4.93( 18.88%)d20.20( 77.30%) 60. (0.00000) RY*(17) C 2 s( 12.19%)p 6.17( 75.25%)d 1.03( 12.56%) 61. (0.00000) RY*(18) C 2 s( 0.31%)p26.48( 8.33%)d99.99( 91.36%) 62. (0.00000) RY*(19) C 2 s( 99.42%)p 0.00( 0.25%)d 0.00( 0.33%) 63. (0.00000) RY*(20) C 2 s( 6.94%)p 1.08( 7.50%)d12.33( 85.56%) 64. (0.00000) RY*(21) C 2 s( 1.34%)p46.59( 62.44%)d27.03( 36.22%) 65. (0.00000) RY*(22) C 2 s( 1.33%)p 2.50( 3.34%)d71.50( 95.33%) 66. (0.00308) RY*( 1) C 3 s( 5.03%)p15.62( 78.53%)d 3.27( 16.44%) -0.0000 0.0036 0.2202 0.0417 0.0047 0.0067 0.1036 0.0767 0.0085 -0.0121 0.1869 -0.0777 -0.0154 0.0269 -0.8256 0.2080 -0.0410 0.0252 -0.1948 -0.0360 0.1109 0.0279 -0.1063 -0.0354 -0.1264 0.1226 0.2606 67. (0.00226) RY*( 2) C 3 s( 0.92%)p99.99( 96.76%)d 2.53( 2.32%) 0.0000 0.0084 0.0932 0.0206 0.0037 -0.0215 -0.8350 -0.2384 0.0789 -0.0121 -0.4005 -0.1288 0.0646 0.0061 -0.1225 0.1015 0.0110 -0.0635 -0.0536 -0.0006 0.0214 -0.0367 -0.0092 0.0753 0.0110 -0.0289 0.0883 68. (0.00108) RY*( 3) C 3 s( 65.24%)p 0.22( 14.12%)d 0.32( 20.64%) 0.0000 -0.0116 0.6722 -0.4476 0.0018 0.0005 0.1308 -0.0891 0.0684 -0.0120 -0.2612 0.1564 -0.0084 -0.0050 0.0234 -0.1253 0.0484 0.2883 -0.0321 0.1804 -0.0911 -0.1336 0.1263 -0.1420 -0.0720 0.0826 -0.1244 69. (0.00083) RY*( 4) C 3 s( 21.27%)p 1.58( 33.61%)d 2.12( 45.12%) -0.0000 0.0019 0.0301 0.4592 0.0296 0.0056 0.1106 0.2152 0.1262 -0.0111 -0.4318 -0.2688 -0.0308 0.0060 -0.0035 -0.0313 -0.0270 0.2161 0.1950 -0.0065 0.1918 0.2079 -0.0421 -0.4909 -0.0685 0.1412 -0.1380 70. (0.00049) RY*( 5) C 3 s( 1.33%)p41.16( 54.91%)d32.80( 43.76%) 0.0000 -0.0042 0.1091 0.0352 0.0133 -0.0115 0.2266 -0.6343 -0.0295 -0.0051 0.0229 -0.2889 -0.0251 -0.0018 0.0489 -0.0842 -0.0147 -0.0019 -0.1103 -0.0128 0.5203 0.2713 0.0983 0.2173 0.1323 -0.0114 -0.0799 71. (0.00035) RY*( 6) C 3 s( 2.85%)p19.90( 56.76%)d14.16( 40.39%) -0.0000 0.0075 0.1022 0.1188 -0.0624 -0.0008 -0.0312 -0.1692 -0.1326 0.0009 0.2674 -0.1716 -0.0202 0.0002 0.3473 0.5462 -0.0086 0.1349 -0.1038 0.3701 -0.0164 -0.1602 0.0026 -0.3311 -0.0269 -0.0199 0.3182 72. (0.00022) RY*( 7) C 3 s( 8.01%)p 6.09( 48.79%)d 5.39( 43.19%) 0.0000 -0.0133 -0.1632 0.2203 -0.0691 0.0034 0.1768 -0.2461 0.0090 -0.0060 -0.3138 0.3944 0.1144 -0.0171 0.0292 0.1090 -0.3404 0.4493 -0.1423 -0.0588 -0.1554 0.0232 -0.2464 0.2593 -0.1190 -0.0151 0.1985 73. (0.00010) RY*( 8) C 3 s( 36.93%)p 0.39( 14.26%)d 1.32( 48.82%) -0.0000 0.0089 0.5501 0.2560 -0.0329 0.0094 0.0409 0.0639 0.0193 0.0002 0.0546 -0.0271 0.0852 0.0158 0.3039 -0.0231 -0.1795 -0.3867 -0.0444 -0.4721 -0.0891 0.0031 -0.2269 0.0719 -0.0461 0.1050 0.1900 74. (0.00008) RY*( 9) C 3 s( 2.50%)p14.26( 35.64%)d24.75( 61.86%) 75. (0.00006) RY*(10) C 3 s( 0.47%)p99.99( 58.90%)d86.55( 40.63%) 76. (0.00000) RY*(11) C 3 s( 98.49%)p 0.01( 0.91%)d 0.01( 0.60%) 77. (0.00000) RY*(12) C 3 s( 7.58%)p10.21( 77.36%)d 1.99( 15.06%) 78. (0.00000) RY*(13) C 3 s( 0.11%)p99.99( 96.63%)d30.11( 3.26%) 79. (0.00001) RY*(14) C 3 s( 1.94%)p 4.47( 8.66%)d46.20( 89.41%) 80. (0.00000) RY*(15) C 3 s( 12.73%)p 2.21( 28.18%)d 4.64( 59.08%) 81. (0.00000) RY*(16) C 3 s( 0.19%)p99.99( 95.41%)d23.74( 4.41%) 82. (0.00000) RY*(17) C 3 s( 3.40%)p 2.84( 9.63%)d25.62( 86.98%) 83. (0.00000) RY*(18) C 3 s( 17.07%)p 0.75( 12.80%)d 4.11( 70.13%) 84. (0.00000) RY*(19) C 3 s( 0.71%)p72.10( 51.41%)d67.16( 47.88%) 85. (0.00001) RY*(20) C 3 s( 0.58%)p 3.76( 2.19%)d99.99( 97.23%) 86. (0.00000) RY*(21) C 3 s( 3.05%)p 0.60( 1.83%)d31.20( 95.12%) 87. (0.00001) RY*(22) C 3 s( 9.65%)p 2.38( 23.02%)d 6.97( 67.33%) 88. (0.00049) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) -0.0027 0.9990 -0.0012 0.0348 -0.0257 0.0140 89. (0.00013) RY*( 2) H 4 s( 74.87%)p 0.34( 25.13%) 0.0093 0.0048 0.8652 -0.0575 -0.1826 -0.4633 90. (0.00007) RY*( 3) H 4 s( 0.90%)p99.99( 99.10%) 91. (0.00005) RY*( 4) H 4 s( 0.42%)p99.99( 99.58%) 92. (0.00005) RY*( 5) H 4 s( 24.06%)p 3.16( 75.94%) 93. (0.00215) RY*( 1) C 5 s( 3.93%)p22.69( 89.14%)d 1.76( 6.93%) -0.0000 0.0071 0.1980 0.0055 0.0002 0.0039 0.4882 0.0909 -0.0323 0.0260 -0.7495 0.1033 -0.0177 0.0123 -0.2575 0.0609 -0.0109 -0.1644 -0.1003 -0.0244 -0.0467 0.0642 -0.0680 0.0691 0.0317 -0.1212 0.0162 94. (0.00173) RY*( 2) C 5 s( 0.14%)p99.99( 86.89%)d95.21( 12.97%) 0.0000 -0.0001 0.0139 0.0342 -0.0000 0.0046 -0.1436 0.0233 -0.0012 0.0082 -0.3693 0.1034 -0.0169 -0.0193 0.8149 -0.1833 0.0487 -0.0162 -0.1259 -0.0165 0.2506 0.1152 -0.0065 0.0734 -0.0374 0.1512 0.0870 95. (0.00058) RY*( 3) C 5 s( 31.81%)p 2.11( 67.11%)d 0.03( 1.08%) -0.0000 -0.0022 -0.3656 0.4292 -0.0150 -0.0327 -0.4846 -0.2794 0.3035 -0.0066 -0.3844 -0.0075 0.1528 -0.0093 -0.2737 -0.0424 0.1302 -0.0017 0.0645 0.0085 0.0134 -0.0202 0.0363 0.0374 -0.0536 -0.0058 0.0185 96. (0.00023) RY*( 4) C 5 s( 26.00%)p 2.19( 56.92%)d 0.66( 17.08%) 0.0000 0.0094 0.1013 0.4978 0.0428 0.0149 0.3435 -0.4870 -0.1689 0.0027 0.2243 0.3229 0.0395 0.0049 0.1475 0.0828 -0.0208 -0.2040 0.2317 -0.0444 0.0627 -0.0565 0.1080 0.1366 -0.1453 -0.1060 0.0617 97. (0.00010) RY*( 5) C 5 s( 0.17%)p99.99( 34.48%)d99.99( 65.35%) 0.0000 -0.0021 -0.0172 0.0376 0.0045 0.0037 -0.0152 0.2035 0.0287 -0.0025 0.0048 0.2760 0.0015 0.0132 0.0567 -0.4677 0.0625 -0.1871 0.1325 0.5592 -0.4096 -0.1746 0.1712 -0.1329 0.1111 -0.1268 0.1208 98. (0.00009) RY*( 6) C 5 s( 15.84%)p 3.20( 50.74%)d 2.11( 33.42%) 99. (0.00000) RY*( 7) C 5 s( 99.73%)p 0.00( 0.17%)d 0.00( 0.10%) 100. (0.00001) RY*( 8) C 5 s( 80.61%)p 0.23( 18.84%)d 0.01( 0.55%) 101. (0.00000) RY*( 9) C 5 s( 1.58%)p62.06( 98.25%)d 0.11( 0.17%) 102. (0.00001) RY*(10) C 5 s( 24.51%)p 3.04( 74.58%)d 0.04( 0.91%) 103. (0.00000) RY*(11) C 5 s( 4.13%)p12.11( 50.06%)d11.08( 45.80%) 104. (0.00000) RY*(12) C 5 s( 0.72%)p99.99( 98.82%)d 0.65( 0.47%) 105. (0.00000) RY*(13) C 5 s( 0.25%)p99.99( 36.55%)d99.99( 63.20%) 106. (0.00000) RY*(14) C 5 s( 1.47%)p 6.75( 9.89%)d60.43( 88.64%) 107. (0.00000) RY*(15) C 5 s( 4.31%)p22.20( 95.64%)d 0.01( 0.05%) 108. (0.00000) RY*(16) C 5 s( 0.11%)p99.99( 15.18%)d99.99( 84.71%) 109. (0.00000) RY*(17) C 5 s( 0.15%)p18.73( 2.89%)d99.99( 96.95%) 110. (0.00000) RY*(18) C 5 s( 0.43%)p 5.60( 2.38%)d99.99( 97.20%) 111. (0.00001) RY*(19) C 5 s( 2.54%)p 1.58( 4.03%)d36.75( 93.43%) 112. (0.00001) RY*(20) C 5 s( 0.64%)p 3.64( 2.35%)d99.99( 97.01%) 113. (0.00000) RY*(21) C 5 s( 0.73%)p 5.23( 3.82%)d99.99( 95.45%) 114. (0.00000) RY*(22) C 5 s( 0.14%)p12.64( 1.78%)d99.99( 98.08%) 115. (0.00049) RY*( 1) H 6 s( 92.26%)p 0.08( 7.74%) -0.0044 0.9605 0.0073 -0.2677 0.0756 -0.0011 116. (0.00013) RY*( 2) H 6 s( 43.15%)p 1.32( 56.85%) 0.0021 -0.0719 0.6529 -0.4174 -0.6272 -0.0300 117. (0.00012) RY*( 3) H 6 s( 4.31%)p22.21( 95.69%) 0.0007 -0.0153 0.2070 0.0243 0.2463 -0.9464 118. (0.00005) RY*( 4) H 6 s( 52.83%)p 0.89( 47.17%) 119. (0.00002) RY*( 5) H 6 s( 7.47%)p12.39( 92.53%) 120. (0.00066) RY*( 1) H 7 s( 95.55%)p 0.05( 4.45%) -0.0038 0.9775 0.0050 -0.1612 -0.1350 0.0182 121. (0.00013) RY*( 2) H 7 s( 7.02%)p13.24( 92.98%) -0.0004 -0.0461 0.2610 -0.7344 0.5828 0.2254 122. (0.00013) RY*( 3) H 7 s( 38.39%)p 1.60( 61.61%) 0.0017 -0.0356 0.6186 -0.1417 -0.1668 -0.7538 123. (0.00005) RY*( 4) H 7 s( 55.07%)p 0.82( 44.93%) 124. (0.00003) RY*( 5) H 7 s( 4.00%)p23.98( 96.00%) 125. (0.00063) RY*( 1) H 8 s( 95.69%)p 0.04( 4.31%) -0.0039 0.9782 0.0060 -0.1256 -0.0441 -0.1591 126. (0.00014) RY*( 2) H 8 s( 41.74%)p 1.40( 58.26%) 0.0004 -0.0651 0.6428 -0.7076 -0.1704 0.2299 127. (0.00012) RY*( 3) H 8 s( 3.52%)p27.39( 96.48%) 0.0014 0.0209 0.1865 0.4035 -0.8932 0.0644 128. (0.00006) RY*( 4) H 8 s( 55.38%)p 0.81( 44.62%) 129. (0.00003) RY*( 5) H 8 s( 3.69%)p26.10( 96.31%) 130. (0.00085) RY*( 1) H 9 s( 94.08%)p 0.06( 5.92%) -0.0036 0.9699 0.0081 0.1905 0.1268 0.0824 131. (0.00015) RY*( 2) H 9 s( 67.67%)p 0.48( 32.33%) 0.0014 -0.0598 0.8205 -0.0139 0.5404 -0.1762 132. (0.00011) RY*( 3) H 9 s( 3.43%)p28.14( 96.57%) -0.0056 0.1443 -0.1160 -0.9446 0.2196 0.1587 133. (0.00005) RY*( 4) H 9 s( 28.50%)p 2.51( 71.50%) 134. (0.00003) RY*( 5) H 9 s( 6.35%)p14.76( 93.65%) 135. (0.00085) RY*( 1) H 10 s( 95.43%)p 0.05( 4.57%) -0.0041 0.9768 0.0077 0.1418 0.1315 0.0913 136. (0.00016) RY*( 2) H 10 s( 78.08%)p 0.28( 21.92%) 0.0020 -0.0700 0.8809 0.0752 0.0701 0.4568 137. (0.00011) RY*( 3) H 10 s( 0.83%)p99.99( 99.17%) -0.0023 0.0804 0.0423 -0.9217 0.3764 0.0247 138. (0.00006) RY*( 4) H 10 s( 22.52%)p 3.44( 77.48%) 139. (0.00003) RY*( 5) H 10 s( 3.18%)p30.45( 96.82%) 140. (0.00509) RY*( 1) C 11 s( 7.65%)p11.20( 85.69%)d 0.87( 6.66%) 0.0000 -0.0005 0.2765 0.0061 -0.0040 0.0008 -0.6473 -0.0033 0.0129 -0.0102 -0.0971 -0.0198 0.0125 0.0306 -0.6443 0.1012 -0.0358 -0.0365 0.0689 -0.0384 0.0579 -0.0125 0.1099 -0.0928 0.1048 0.0234 -0.1528 141. (0.00118) RY*( 2) C 11 s( 23.59%)p 2.90( 68.43%)d 0.34( 7.98%) 0.0000 0.0017 0.4759 -0.0968 0.0088 -0.0189 -0.4527 -0.1013 0.0701 -0.0231 0.2303 0.0861 0.1687 0.0043 0.6028 -0.0386 -0.0976 -0.1936 0.0389 0.0633 -0.1246 0.0631 -0.0621 0.0928 0.0606 0.0044 0.0341 142. (0.00070) RY*( 3) C 11 s( 7.86%)p10.86( 85.44%)d 0.85( 6.70%) 0.0000 0.0043 0.2693 -0.0762 0.0175 -0.0164 0.1784 0.1314 0.2184 -0.0029 -0.8036 -0.1731 0.0895 0.0104 0.1283 0.0233 -0.2374 -0.1133 0.1580 0.0414 0.0147 0.1076 -0.0246 -0.0442 -0.0220 -0.0276 -0.1090 143. (0.00031) RY*( 4) C 11 s( 25.17%)p 0.76( 19.13%)d 2.21( 55.70%) -0.0000 0.0040 -0.1154 0.4882 0.0023 0.0003 -0.2120 0.3007 0.0171 0.0083 -0.0942 0.1041 0.0899 0.0048 -0.0017 0.1351 -0.0975 0.2395 -0.1900 0.3889 -0.1790 0.2570 -0.0721 0.2888 -0.2304 -0.2383 0.1258 144. (0.00019) RY*( 5) C 11 s( 5.14%)p 9.26( 47.63%)d 9.18( 47.23%) 0.0000 0.0024 -0.0841 0.2077 0.0347 0.0051 -0.0737 0.4594 0.0039 -0.0141 0.0991 -0.4834 0.0321 -0.0043 0.0284 -0.0843 0.0844 -0.4260 0.0237 -0.3606 0.0647 -0.1523 0.0622 0.3549 0.0117 -0.0386 0.0363 145. (0.00014) RY*( 6) C 11 s( 5.45%)p 7.28( 39.69%)d10.06( 54.85%) 0.0000 0.0035 -0.0927 0.2140 0.0108 -0.0390 -0.3144 -0.0228 -0.0225 -0.0219 -0.3355 0.1100 -0.1007 0.0142 0.2968 -0.2088 0.1685 0.4409 -0.1107 -0.3638 0.1257 -0.4090 0.0845 -0.1042 0.0166 -0.0364 0.0833 146. (0.00007) RY*( 7) C 11 s( 5.35%)p 9.99( 53.47%)d 7.69( 41.18%) 147. (0.00000) RY*( 8) C 11 s( 0.59%)p58.50( 34.53%)d99.99( 64.88%) 148. (0.00001) RY*( 9) C 11 s( 1.07%)p85.94( 91.70%)d 6.78( 7.23%) 149. (0.00001) RY*(10) C 11 s( 67.56%)p 0.43( 29.38%)d 0.05( 3.06%) 150. (0.00001) RY*(11) C 11 s( 0.40%)p99.99( 91.43%)d20.22( 8.16%) 151. (0.00000) RY*(12) C 11 s( 2.16%)p42.16( 90.94%)d 3.20( 6.90%) 152. (0.00000) RY*(13) C 11 s( 24.52%)p 1.54( 37.88%)d 1.53( 37.60%) 153. (0.00000) RY*(14) C 11 s( 5.17%)p 0.51( 2.62%)d17.85( 92.21%) 154. (0.00000) RY*(15) C 11 s( 11.92%)p 7.06( 84.15%)d 0.33( 3.92%) 155. (0.00000) RY*(16) C 11 s( 0.20%)p22.24( 4.39%)d99.99( 95.41%) 156. (0.00000) RY*(17) C 11 s( 98.67%)p 0.00( 0.41%)d 0.01( 0.91%) 157. (0.00000) RY*(18) C 11 s( 0.06%)p42.96( 2.65%)d99.99( 97.29%) 158. (0.00000) RY*(19) C 11 s( 2.94%)p 8.08( 23.74%)d24.95( 73.32%) 159. (0.00000) RY*(20) C 11 s( 2.11%)p 1.02( 2.16%)d45.29( 95.72%) 160. (0.00001) RY*(21) C 11 s( 1.27%)p 1.81( 2.29%)d76.14( 96.45%) 161. (0.00000) RY*(22) C 11 s( 1.03%)p 2.78( 2.86%)d93.34( 96.11%) 162. (0.00068) RY*( 1) H 12 s( 93.96%)p 0.06( 6.04%) -0.0037 0.9693 -0.0005 0.1258 0.2088 -0.0322 163. (0.00012) RY*( 2) H 12 s( 0.33%)p99.99( 99.67%) -0.0010 -0.0293 0.0491 0.9071 -0.4157 -0.0340 164. (0.00010) RY*( 3) H 12 s( 33.38%)p 2.00( 66.62%) 0.0070 -0.0340 0.5767 -0.0370 0.0564 -0.8134 165. (0.00005) RY*( 4) H 12 s( 57.63%)p 0.74( 42.37%) 166. (0.00003) RY*( 5) H 12 s( 14.73%)p 5.79( 85.27%) 167. (0.00090) RY*( 1) H 13 s( 96.54%)p 0.04( 3.46%) -0.0036 0.9825 -0.0004 0.0942 0.1050 -0.1213 168. (0.00011) RY*( 2) H 13 s( 16.65%)p 5.01( 83.35%) 0.0046 -0.0615 0.4033 0.8931 -0.0049 0.1895 169. (0.00012) RY*( 3) H 13 s( 9.79%)p 9.21( 90.21%) 0.0027 -0.0050 0.3129 -0.2356 0.7950 0.4632 170. (0.00007) RY*( 4) H 13 s( 50.83%)p 0.97( 49.17%) 171. (0.00004) RY*( 5) H 13 s( 26.22%)p 2.81( 73.78%) 172. (0.00070) RY*( 1) H 14 s( 90.44%)p 0.11( 9.56%) -0.0038 0.9510 0.0011 0.2725 0.0736 -0.1261 173. (0.00012) RY*( 2) H 14 s( 9.81%)p 9.20( 90.19%) 0.0040 -0.1073 0.2942 0.2328 0.8944 0.2185 174. (0.00010) RY*( 3) H 14 s( 7.13%)p13.03( 92.87%) 0.0055 -0.0342 0.2647 -0.3439 0.2120 -0.8749 175. (0.00004) RY*( 4) H 14 s( 75.93%)p 0.32( 24.07%) 176. (0.00002) RY*( 5) H 14 s( 16.72%)p 4.98( 83.28%) 177. (0.00119) RY*( 1) H 15 s( 96.55%)p 0.04( 3.45%) -0.0044 0.9826 0.0020 -0.0738 -0.1170 -0.1242 178. (0.00015) RY*( 2) H 15 s( 6.87%)p13.57( 93.13%) -0.0013 -0.0160 0.2615 0.7328 -0.6271 0.0329 179. (0.00012) RY*( 3) H 15 s( 58.41%)p 0.71( 41.59%) 0.0054 -0.0386 0.7633 -0.5182 -0.2720 0.2709 180. (0.00006) RY*( 4) H 15 s( 32.73%)p 2.06( 67.27%) 181. (0.00003) RY*( 5) H 15 s( 5.48%)p17.24( 94.52%) 182. (0.00107) RY*( 1) H 16 s( 96.56%)p 0.04( 3.44%) -0.0041 0.9826 0.0022 -0.0619 -0.1643 -0.0597 183. (0.00016) RY*( 2) H 16 s( 9.99%)p 9.01( 90.01%) -0.0011 -0.0586 0.3106 0.7188 -0.4704 -0.4027 184. (0.00012) RY*( 3) H 16 s( 60.81%)p 0.64( 39.19%) 0.0053 -0.0049 0.7798 -0.3864 0.2749 -0.4086 185. (0.00006) RY*( 4) H 16 s( 29.50%)p 2.39( 70.50%) 186. (0.00003) RY*( 5) H 16 s( 3.17%)p30.52( 96.83%) 187. (0.01692) BD*( 1) C 1 - C 2 ( 54.23%) 0.7364* C 1 s( 21.95%)p 3.55( 77.94%)d 0.00( 0.11%) -0.0016 -0.4684 -0.0076 0.0067 0.0008 0.5223 0.0088 -0.0136 -0.0058 -0.6618 0.0012 0.0082 0.0005 -0.2614 0.0034 0.0028 -0.0007 0.0248 -0.0027 0.0059 0.0016 -0.0114 -0.0000 0.0003 0.0042 0.0160 -0.0037 ( 45.77%) -0.6765* C 2 s( 21.75%)p 3.59( 78.08%)d 0.01( 0.17%) -0.0002 -0.4662 -0.0008 0.0113 0.0006 -0.5599 0.0054 0.0053 0.0038 0.6428 0.0070 -0.0070 -0.0027 0.2320 0.0088 -0.0036 -0.0009 0.0101 0.0024 0.0055 0.0022 -0.0308 0.0077 0.0225 -0.0027 0.0087 -0.0015 188. (0.00516) BD*( 1) C 1 - C 5 ( 46.86%) 0.6846* C 1 s( 28.65%)p 2.49( 71.27%)d 0.00( 0.08%) 0.0003 -0.5347 -0.0252 0.0008 -0.0003 -0.7968 0.0103 0.0113 0.0025 -0.1610 -0.0138 0.0031 -0.0001 -0.2266 -0.0063 0.0028 0.0002 -0.0133 0.0010 -0.0134 0.0013 -0.0093 0.0056 -0.0141 -0.0019 0.0102 -0.0021 ( 53.14%) -0.7289* C 5 s( 28.26%)p 2.53( 71.61%)d 0.00( 0.13%) -0.0005 -0.5309 -0.0269 -0.0020 0.0001 0.7997 -0.0180 -0.0170 -0.0036 0.1570 -0.0127 -0.0010 0.0012 0.2258 -0.0096 -0.0035 -0.0000 -0.0092 -0.0001 -0.0153 0.0007 -0.0054 0.0016 -0.0266 0.0014 0.0160 -0.0017 189. (0.01427) BD*( 1) C 1 - H 9 ( 38.80%) 0.6229* C 1 s( 25.00%)p 3.00( 74.89%)d 0.00( 0.11%) 0.0000 0.4998 -0.0142 0.0037 0.0002 -0.0759 -0.0096 -0.0006 0.0022 -0.0739 0.0145 0.0009 0.0007 -0.8586 -0.0030 -0.0092 -0.0025 -0.0032 0.0029 0.0081 -0.0017 0.0002 0.0033 0.0013 -0.0011 0.0317 0.0017 ( 61.20%) -0.7823* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 -0.0000 -0.0015 0.0039 0.0192 190. (0.01405) BD*( 1) C 1 - H 10 ( 38.88%) 0.6236* C 1 s( 24.41%)p 3.09( 75.47%)d 0.00( 0.12%) 0.0001 -0.4939 0.0148 -0.0023 -0.0001 0.2910 0.0141 0.0018 -0.0005 0.7269 -0.0066 0.0073 0.0024 -0.3757 -0.0093 -0.0054 -0.0024 -0.0169 -0.0013 0.0140 -0.0034 0.0220 -0.0004 0.0110 0.0046 0.0063 0.0001 ( 61.12%) -0.7818* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 0.0002 -0.0045 -0.0172 0.0070 191. (0.01207) BD*( 1) C 2 - C 3 ( 49.91%) 0.7065* C 2 s( 30.24%)p 2.30( 69.60%)d 0.01( 0.16%) -0.0002 -0.5490 -0.0316 -0.0009 0.0001 0.7584 -0.0312 -0.0072 0.0004 0.1505 0.0156 -0.0074 -0.0021 0.3109 -0.0073 -0.0050 0.0001 -0.0155 -0.0026 -0.0254 -0.0023 -0.0154 0.0035 -0.0182 -0.0047 0.0108 0.0000 ( 50.09%) -0.7077* C 3 s( 36.97%)p 1.70( 62.93%)d 0.00( 0.10%) -0.0001 -0.6080 0.0012 0.0058 -0.0002 -0.6100 -0.0001 0.0117 0.0021 -0.3334 0.0205 -0.0019 0.0001 -0.3814 -0.0040 0.0062 -0.0031 -0.0094 -0.0020 -0.0221 0.0004 -0.0064 -0.0023 -0.0185 0.0020 0.0056 0.0009 192. (0.01502) BD*( 1) C 2 - H 15 ( 37.25%) 0.6103* C 2 s( 24.40%)p 3.09( 75.50%)d 0.00( 0.10%) 0.0001 -0.4937 0.0161 -0.0040 -0.0003 0.0072 0.0131 0.0004 0.0004 -0.0377 0.0212 -0.0002 -0.0004 -0.8676 -0.0119 -0.0063 -0.0022 -0.0004 0.0013 0.0081 -0.0016 0.0112 -0.0037 -0.0065 0.0034 -0.0264 -0.0076 ( 62.75%) -0.7921* H 15 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0021 -0.0003 -0.0016 0.0011 0.0185 193. (0.01368) BD*( 1) C 2 - H 16 ( 36.91%) 0.6076* C 2 s( 23.68%)p 3.22( 76.22%)d 0.00( 0.10%) 0.0002 -0.4864 0.0112 -0.0053 -0.0001 -0.3279 -0.0052 -0.0024 0.0004 -0.7483 -0.0027 -0.0073 -0.0025 0.3065 0.0266 0.0025 0.0004 -0.0091 -0.0043 0.0080 0.0025 0.0266 0.0007 0.0098 0.0046 0.0019 0.0034 ( 63.09%) -0.7943* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0003 0.0054 0.0166 -0.0073 194. (0.01839) BD*( 1) C 3 - H 4 ( 38.77%) 0.6226* C 3 s( 27.54%)p 2.63( 72.36%)d 0.00( 0.11%) -0.0003 0.5244 0.0129 0.0118 -0.0004 -0.1196 0.0009 -0.0017 -0.0007 0.1995 0.0050 0.0013 0.0002 -0.8179 -0.0199 -0.0063 -0.0014 -0.0074 0.0006 0.0035 0.0030 -0.0074 -0.0036 -0.0035 0.0004 0.0303 0.0006 ( 61.23%) -0.7825* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0021 -0.0001 0.0025 -0.0054 0.0216 195. (0.00919) BD*( 1) C 3 - C 11 ( 49.76%) 0.7054* C 3 s( 35.33%)p 1.83( 64.58%)d 0.00( 0.09%) -0.0000 -0.5942 0.0130 0.0066 -0.0002 0.5506 -0.0205 -0.0044 -0.0024 0.4715 -0.0045 -0.0072 -0.0012 -0.3458 -0.0127 0.0073 -0.0017 -0.0190 -0.0001 0.0143 0.0023 0.0175 -0.0034 -0.0026 0.0011 0.0048 0.0013 ( 50.24%) -0.7088* C 11 s( 30.43%)p 2.28( 69.41%)d 0.01( 0.15%) -0.0003 -0.5508 -0.0314 -0.0019 0.0000 -0.6217 0.0203 0.0088 -0.0007 -0.4269 0.0141 0.0076 0.0013 0.3528 -0.0136 -0.0049 -0.0004 -0.0242 -0.0025 0.0220 0.0007 0.0178 -0.0001 -0.0049 -0.0016 0.0103 -0.0001 196. (0.00485) BD*( 1) C 5 - H 6 ( 38.36%) 0.6193* C 5 s( 23.14%)p 3.32( 76.75%)d 0.00( 0.11%) 0.0003 -0.4810 0.0044 -0.0006 -0.0001 -0.5154 0.0076 -0.0046 0.0001 0.6689 0.0150 0.0043 0.0003 0.2327 0.0089 0.0012 0.0001 0.0201 0.0034 0.0067 0.0022 -0.0171 0.0025 0.0126 -0.0005 0.0129 -0.0008 ( 61.64%) -0.7851* H 6 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0004 -0.0002 0.0116 -0.0111 -0.0034 197. (0.00621) BD*( 1) C 5 - H 7 ( 39.02%) 0.6246* C 5 s( 24.30%)p 3.11( 75.59%)d 0.00( 0.11%) 0.0000 -0.4929 0.0091 0.0015 -0.0000 -0.2954 0.0194 -0.0008 -0.0004 -0.7178 -0.0081 -0.0020 -0.0007 0.3909 0.0100 0.0014 0.0010 -0.0097 -0.0034 0.0039 0.0042 0.0255 -0.0015 0.0166 0.0014 0.0055 0.0000 ( 60.98%) -0.7809* H 7 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0007 -0.0001 0.0082 0.0122 -0.0065 198. (0.00639) BD*( 1) C 5 - H 8 ( 39.04%) 0.6248* C 5 s( 24.35%)p 3.10( 75.54%)d 0.00( 0.11%) 0.0000 -0.4934 0.0086 0.0005 -0.0000 -0.0630 0.0219 -0.0003 -0.0003 -0.1038 0.0003 -0.0003 0.0004 -0.8603 -0.0067 -0.0028 -0.0014 -0.0003 0.0008 0.0043 -0.0044 -0.0062 -0.0001 -0.0035 0.0035 -0.0317 -0.0019 ( 60.96%) -0.7808* H 8 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0008 -0.0001 0.0042 0.0014 0.0156 199. (0.00660) BD*( 1) C 11 - H 12 ( 36.56%) 0.6046* C 11 s( 23.13%)p 3.32( 76.75%)d 0.01( 0.12%) -0.0002 0.4809 -0.0082 0.0008 -0.0000 -0.2364 0.0047 -0.0027 0.0011 -0.6825 0.0027 -0.0036 -0.0010 -0.4952 -0.0213 -0.0001 -0.0000 0.0075 0.0006 0.0058 0.0027 0.0302 0.0013 -0.0060 -0.0035 0.0103 -0.0033 ( 63.44%) -0.7965* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0007 0.0001 0.0069 0.0119 0.0092 200. (0.00802) BD*( 1) C 11 - H 13 ( 37.49%) 0.6123* C 11 s( 25.83%)p 2.87( 74.08%)d 0.00( 0.09%) 0.0001 -0.5081 0.0121 0.0013 -0.0005 -0.1933 -0.0232 0.0040 -0.0004 0.2817 -0.0101 0.0025 0.0004 -0.7895 -0.0087 -0.0028 -0.0006 0.0015 0.0033 -0.0164 -0.0003 0.0096 0.0033 -0.0070 0.0035 -0.0211 -0.0050 ( 62.51%) -0.7906* H 13 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0015 -0.0003 0.0019 -0.0048 0.0152 201. (0.00401) BD*( 1) C 11 - H 14 ( 36.05%) 0.6005* C 11 s( 20.70%)p 3.82( 79.15%)d 0.01( 0.15%) -0.0002 0.4549 -0.0085 -0.0008 -0.0005 -0.7188 0.0017 -0.0036 0.0006 0.5193 0.0154 0.0000 0.0000 0.0687 -0.0112 0.0020 0.0008 -0.0298 -0.0016 0.0047 -0.0007 -0.0054 0.0036 -0.0072 0.0040 -0.0218 0.0013 ( 63.95%) -0.7997* H 14 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0000 0.0001 0.0154 -0.0081 -0.0017 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 72.3 127.0 72.8 128.1 1.2 105.7 310.4 3.9 2. BD ( 1) C 1 - C 5 73.9 12.6 -- -- -- 105.4 190.7 2.0 3. BD ( 1) C 1 - H 9 173.1 238.8 173.4 214.5 2.8 -- -- -- 4. BD ( 1) C 1 - H 10 64.3 248.3 63.6 247.2 1.1 -- -- -- 5. BD ( 1) C 2 - C 3 115.3 198.9 112.1 192.3 6.8 60.4 27.8 9.0 6. BD ( 1) C 2 - H 15 0.5 312.3 1.7 140.8 2.3 -- -- -- 7. BD ( 1) C 2 - H 16 113.3 64.1 112.0 66.2 2.4 -- -- -- 9. BD ( 1) C 3 - C 11 64.4 217.9 63.1 221.2 3.3 115.0 34.2 3.3 11. BD ( 1) C 5 - H 7 117.0 67.2 117.4 69.2 1.8 -- -- -- 12. BD ( 1) C 5 - H 8 7.9 55.8 7.3 68.0 1.7 -- -- -- 13. BD ( 1) C 11 - H 12 126.4 247.9 125.5 251.2 2.8 -- -- -- 14. BD ( 1) C 11 - H 13 22.1 304.7 23.4 307.8 1.8 -- -- -- 15. BD ( 1) C 11 - H 14 87.9 143.0 86.2 143.4 1.8 -- -- -- 21. LP*( 1) C 3 -- -- 104.8 304.5 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 21. LP*( 1) C 3 36.67 0.39 0.113 1. BD ( 1) C 1 - C 2 / 68. RY*( 3) C 3 0.58 1.72 0.030 1. BD ( 1) C 1 - C 2 / 69. RY*( 4) C 3 0.52 1.87 0.029 1. BD ( 1) C 1 - C 2 / 93. RY*( 1) C 5 1.09 1.35 0.036 1. BD ( 1) C 1 - C 2 /187. BD*( 1) C 1 - C 2 1.10 0.79 0.028 1. BD ( 1) C 1 - C 2 /191. BD*( 1) C 2 - C 3 0.97 1.00 0.029 1. BD ( 1) C 1 - C 2 /192. BD*( 1) C 2 - H 15 0.53 0.93 0.021 1. BD ( 1) C 1 - C 2 /193. BD*( 1) C 2 - H 16 0.67 0.93 0.023 1. BD ( 1) C 1 - C 2 /195. BD*( 1) C 3 - C 11 0.66 0.97 0.024 1. BD ( 1) C 1 - C 2 /196. BD*( 1) C 5 - H 6 1.46 0.98 0.035 2. BD ( 1) C 1 - C 5 / 21. LP*( 1) C 3 0.64 0.45 0.017 2. BD ( 1) C 1 - C 5 / 45. RY*( 2) C 2 1.17 1.49 0.038 2. BD ( 1) C 1 - C 5 /191. BD*( 1) C 2 - C 3 0.88 1.07 0.028 3. BD ( 1) C 1 - H 9 / 21. LP*( 1) C 3 2.43 0.36 0.030 3. BD ( 1) C 1 - H 9 / 94. RY*( 2) C 5 0.74 1.40 0.029 3. BD ( 1) C 1 - H 9 /192. BD*( 1) C 2 - H 15 1.33 0.90 0.031 3. BD ( 1) C 1 - H 9 /198. BD*( 1) C 5 - H 8 2.19 0.95 0.041 4. BD ( 1) C 1 - H 10 / 21. LP*( 1) C 3 1.07 0.35 0.020 4. BD ( 1) C 1 - H 10 / 94. RY*( 2) C 5 0.65 1.40 0.027 4. BD ( 1) C 1 - H 10 /193. BD*( 1) C 2 - H 16 1.39 0.90 0.032 4. BD ( 1) C 1 - H 10 /197. BD*( 1) C 5 - H 7 2.20 0.94 0.041 5. BD ( 1) C 2 - C 3 / 21. LP*( 1) C 3 1.46 0.59 0.030 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 1.06 1.73 0.038 5. BD ( 1) C 2 - C 3 /140. RY*( 1) C 11 1.23 1.53 0.039 5. BD ( 1) C 2 - C 3 /141. RY*( 2) C 11 0.77 1.80 0.033 5. BD ( 1) C 2 - C 3 /187. BD*( 1) C 1 - C 2 0.57 0.99 0.021 5. BD ( 1) C 2 - C 3 /188. BD*( 1) C 1 - C 5 1.32 1.14 0.035 5. BD ( 1) C 2 - C 3 /192. BD*( 1) C 2 - H 15 0.84 1.14 0.028 5. BD ( 1) C 2 - C 3 /193. BD*( 1) C 2 - H 16 0.92 1.14 0.029 5. BD ( 1) C 2 - C 3 /195. BD*( 1) C 3 - C 11 0.70 1.17 0.026 5. BD ( 1) C 2 - C 3 /199. BD*( 1) C 11 - H 12 1.02 1.12 0.030 6. BD ( 1) C 2 - H 15 / 21. LP*( 1) C 3 0.87 0.37 0.018 6. BD ( 1) C 2 - H 15 / 66. RY*( 1) C 3 0.57 1.63 0.027 6. BD ( 1) C 2 - H 15 /189. BD*( 1) C 1 - H 9 1.69 0.93 0.036 6. BD ( 1) C 2 - H 15 /194. BD*( 1) C 3 - H 4 3.75 0.92 0.053 7. BD ( 1) C 2 - H 16 / 21. LP*( 1) C 3 1.82 0.37 0.026 7. BD ( 1) C 2 - H 16 / 66. RY*( 1) C 3 0.70 1.63 0.030 7. BD ( 1) C 2 - H 16 / 67. RY*( 2) C 3 0.77 1.26 0.028 7. BD ( 1) C 2 - H 16 /190. BD*( 1) C 1 - H 10 1.59 0.93 0.035 7. BD ( 1) C 2 - H 16 /194. BD*( 1) C 3 - H 4 0.56 0.92 0.020 7. BD ( 1) C 2 - H 16 /195. BD*( 1) C 3 - C 11 4.13 0.95 0.056 8. BD ( 1) C 3 - H 4 / 44. RY*( 1) C 2 1.98 1.43 0.048 8. BD ( 1) C 3 - H 4 / 46. RY*( 3) C 2 0.72 1.98 0.034 8. BD ( 1) C 3 - H 4 /140. RY*( 1) C 11 1.90 1.36 0.046 8. BD ( 1) C 3 - H 4 /142. RY*( 3) C 11 0.50 1.72 0.026 8. BD ( 1) C 3 - H 4 /192. BD*( 1) C 2 - H 15 3.39 0.97 0.051 8. BD ( 1) C 3 - H 4 /193. BD*( 1) C 2 - H 16 0.83 0.97 0.025 8. BD ( 1) C 3 - H 4 /200. BD*( 1) C 11 - H 13 2.94 0.96 0.048 9. BD ( 1) C 3 - C 11 / 44. RY*( 1) C 2 2.07 1.59 0.051 9. BD ( 1) C 3 - C 11 /191. BD*( 1) C 2 - C 3 0.77 1.20 0.027 9. BD ( 1) C 3 - C 11 /193. BD*( 1) C 2 - H 16 1.57 1.12 0.038 9. BD ( 1) C 3 - C 11 /199. BD*( 1) C 11 - H 12 0.60 1.10 0.023 9. BD ( 1) C 3 - C 11 /201. BD*( 1) C 11 - H 14 0.50 1.08 0.021 10. BD ( 1) C 5 - H 6 /187. BD*( 1) C 1 - C 2 3.44 0.71 0.044 11. BD ( 1) C 5 - H 7 /190. BD*( 1) C 1 - H 10 2.82 0.89 0.045 12. BD ( 1) C 5 - H 8 /189. BD*( 1) C 1 - H 9 2.71 0.88 0.044 13. BD ( 1) C 11 - H 12 / 21. LP*( 1) C 3 6.26 0.37 0.048 13. BD ( 1) C 11 - H 12 / 66. RY*( 1) C 3 0.65 1.63 0.029 13. BD ( 1) C 11 - H 12 /191. BD*( 1) C 2 - C 3 3.16 0.98 0.050 14. BD ( 1) C 11 - H 13 / 67. RY*( 2) C 3 0.81 1.27 0.029 14. BD ( 1) C 11 - H 13 /194. BD*( 1) C 3 - H 4 3.95 0.92 0.054 15. BD ( 1) C 11 - H 14 / 21. LP*( 1) C 3 20.08 0.36 0.083 15. BD ( 1) C 11 - H 14 /191. BD*( 1) C 2 - C 3 1.13 0.98 0.030 15. BD ( 1) C 11 - H 14 /201. BD*( 1) C 11 - H 14 0.57 0.86 0.020 16. CR ( 1) C 1 / 95. RY*( 3) C 5 0.51 11.30 0.068 16. CR ( 1) C 1 /187. BD*( 1) C 1 - C 2 0.52 10.32 0.065 17. CR ( 1) C 2 / 67. RY*( 2) C 3 1.55 10.80 0.115 17. CR ( 1) C 2 /195. BD*( 1) C 3 - C 11 0.68 10.49 0.076 18. CR ( 1) C 3 / 45. RY*( 2) C 2 0.61 11.04 0.073 18. CR ( 1) C 3 / 46. RY*( 3) C 2 1.08 11.56 0.100 18. CR ( 1) C 3 / 88. RY*( 1) H 4 0.51 11.22 0.067 18. CR ( 1) C 3 /141. RY*( 2) C 11 0.51 11.21 0.067 18. CR ( 1) C 3 /145. RY*( 6) C 11 0.67 11.15 0.077 19. CR ( 1) C 5 / 24. RY*( 3) C 1 0.56 11.34 0.071 20. CR ( 1) C 11 / 67. RY*( 2) C 3 1.31 10.79 0.106 20. CR ( 1) C 11 /162. RY*( 1) H 12 0.55 11.02 0.070 20. CR ( 1) C 11 /172. RY*( 1) H 14 0.59 11.10 0.072 20. CR ( 1) C 11 /191. BD*( 1) C 2 - C 3 0.60 10.52 0.071 21. LP*( 1) C 3 / 75. RY*( 10) C 3 0.64 1.19 0.053 21. LP*( 1) C 3 /187. BD*( 1) C 1 - C 2 2.33 0.40 0.057 21. LP*( 1) C 3 /188. BD*( 1) C 1 - C 5 1.02 0.54 0.045 21. LP*( 1) C 3 /191. BD*( 1) C 2 - C 3 0.87 0.62 0.044 21. LP*( 1) C 3 /192. BD*( 1) C 2 - H 15 0.58 0.54 0.033 21. LP*( 1) C 3 /193. BD*( 1) C 2 - H 16 0.76 0.54 0.038 21. LP*( 1) C 3 /199. BD*( 1) C 11 - H 12 1.30 0.53 0.049 21. LP*( 1) C 3 /201. BD*( 1) C 11 - H 14 2.11 0.50 0.062 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11) 1. BD ( 1) C 1 - C 2 1.79406 -0.72689 21(v),196(v),93(v),187(g) 191(g),193(g),195(v),68(v) 192(g),69(v) 2. BD ( 1) C 1 - C 5 1.95620 -0.78961 45(v),191(v),21(r) 3. BD ( 1) C 1 - H 9 1.98330 -0.69787 21(r),198(v),192(v),94(v) 4. BD ( 1) C 1 - H 10 1.98451 -0.69522 197(v),193(v),21(r),94(v) 5. BD ( 1) C 2 - C 3 1.98736 -0.93303 21(g),188(v),140(v),22(v) 199(v),193(g),192(g),141(v) 195(g),187(g) 6. BD ( 1) C 2 - H 15 1.96926 -0.71128 194(v),189(v),21(v),66(v) 7. BD ( 1) C 2 - H 16 1.95912 -0.70755 195(v),21(v),190(v),67(v) 66(v),194(v) 8. BD ( 1) C 3 - H 4 1.97689 -0.76285 192(v),200(v),44(v),140(v) 193(v),46(v),142(v) 9. BD ( 1) C 3 - C 11 1.99044 -0.91874 44(v),193(v),191(g),199(g) 201(g) 10. BD ( 1) C 5 - H 6 1.96189 -0.65029 187(v) 11. BD ( 1) C 5 - H 7 1.98847 -0.65949 190(v) 12. BD ( 1) C 5 - H 8 1.98876 -0.65955 189(v) 13. BD ( 1) C 11 - H 12 1.94238 -0.70689 21(v),191(v),66(v) 14. BD ( 1) C 11 - H 13 1.98458 -0.71597 194(v),67(v) 15. BD ( 1) C 11 - H 14 1.89023 -0.69764 21(v),191(v),201(g) 16. CR ( 1) C 1 1.99922 -10.25801 187(g),95(v) 17. CR ( 1) C 2 1.99917 -10.24665 67(v),195(v) 18. CR ( 1) C 3 1.99925 -10.33708 46(v),145(v),45(v),141(v) 88(v) 19. CR ( 1) C 5 1.99932 -10.18704 24(v) 20. CR ( 1) C 11 1.99923 -10.23826 67(v),191(v),172(v),162(v) 21. LP*( 1) C 3 0.43913 -0.34053 187(v),201(v),199(v),188(r) 191(g),193(v),75(g),192(v) 22. RY*( 1) C 1 0.00246 0.80044 23. RY*( 2) C 1 0.00149 0.78417 24. RY*( 3) C 1 0.00081 1.15332 25. RY*( 4) C 1 0.00058 1.12621 26. RY*( 5) C 1 0.00043 0.95415 27. RY*( 6) C 1 0.00019 1.21414 28. RY*( 7) C 1 0.00014 1.01482 29. RY*( 8) C 1 0.00012 2.52493 30. RY*( 9) C 1 0.00006 1.21244 31. RY*( 10) C 1 0.00003 1.38654 32. RY*( 11) C 1 0.00003 0.72363 33. RY*( 12) C 1 0.00000 2.80810 34. RY*( 13) C 1 0.00001 1.38004 35. RY*( 14) C 1 0.00000 2.02920 36. RY*( 15) C 1 0.00000 2.68730 37. RY*( 16) C 1 0.00000 2.20556 38. RY*( 17) C 1 0.00000 1.40172 39. RY*( 18) C 1 0.00000 2.54278 40. RY*( 19) C 1 0.00000 22.99587 41. RY*( 20) C 1 0.00000 2.13715 42. RY*( 21) C 1 0.00000 1.39194 43. RY*( 22) C 1 0.00000 2.91905 44. RY*( 1) C 2 0.00697 0.67138 45. RY*( 2) C 2 0.00257 0.69983 46. RY*( 3) C 2 0.00123 1.22125 47. RY*( 4) C 2 0.00058 0.97792 48. RY*( 5) C 2 0.00044 1.36932 49. RY*( 6) C 2 0.00026 0.88418 50. RY*( 7) C 2 0.00019 0.62455 51. RY*( 8) C 2 0.00013 0.56161 52. RY*( 9) C 2 0.00008 1.63559 53. RY*( 10) C 2 0.00009 2.15504 54. RY*( 11) C 2 0.00006 1.24800 55. RY*( 12) C 2 0.00004 1.38801 56. RY*( 13) C 2 0.00000 1.07710 57. RY*( 14) C 2 0.00000 2.81934 58. RY*( 15) C 2 0.00000 1.87573 59. RY*( 16) C 2 0.00000 2.23663 60. RY*( 17) C 2 0.00000 1.68750 61. RY*( 18) C 2 0.00000 2.99655 62. RY*( 19) C 2 0.00000 22.90307 63. RY*( 20) C 2 0.00000 2.87466 64. RY*( 21) C 2 0.00000 2.48030 65. RY*( 22) C 2 0.00000 3.11250 66. RY*( 1) C 3 0.00308 0.92238 67. RY*( 2) C 3 0.00226 0.55137 68. RY*( 3) C 3 0.00108 0.99501 69. RY*( 4) C 3 0.00083 1.14377 70. RY*( 5) C 3 0.00049 1.29223 71. RY*( 6) C 3 0.00035 1.15180 72. RY*( 7) C 3 0.00022 1.77820 73. RY*( 8) C 3 0.00010 1.49395 74. RY*( 9) C 3 0.00008 2.03607 75. RY*( 10) C 3 0.00006 0.84951 76. RY*( 11) C 3 0.00000 21.63816 77. RY*( 12) C 3 0.00000 2.49318 78. RY*( 13) C 3 0.00000 2.40909 79. RY*( 14) C 3 0.00001 2.88562 80. RY*( 15) C 3 0.00000 1.03356 81. RY*( 16) C 3 0.00000 2.62054 82. RY*( 17) C 3 0.00000 2.10686 83. RY*( 18) C 3 0.00000 2.12729 84. RY*( 19) C 3 0.00000 1.05093 85. RY*( 20) C 3 0.00001 2.45987 86. RY*( 21) C 3 0.00000 1.60651 87. RY*( 22) C 3 0.00001 1.99864 88. RY*( 1) H 4 0.00049 0.88124 89. RY*( 2) H 4 0.00013 1.93043 90. RY*( 3) H 4 0.00007 2.14105 91. RY*( 4) H 4 0.00005 1.89843 92. RY*( 5) H 4 0.00005 2.12627 93. RY*( 1) C 5 0.00215 0.62344 94. RY*( 2) C 5 0.00173 0.70203 95. RY*( 3) C 5 0.00058 1.04070 96. RY*( 4) C 5 0.00023 0.54182 97. RY*( 5) C 5 0.00010 0.61924 98. RY*( 6) C 5 0.00009 0.81794 99. RY*( 7) C 5 0.00000 23.11772 100. RY*( 8) C 5 0.00001 0.55616 101. RY*( 9) C 5 0.00000 2.97812 102. RY*( 10) C 5 0.00001 0.27401 103. RY*( 11) C 5 0.00000 0.71536 104. RY*( 12) C 5 0.00000 2.89891 105. RY*( 13) C 5 0.00000 1.11976 106. RY*( 14) C 5 0.00000 2.86998 107. RY*( 15) C 5 0.00000 2.17579 108. RY*( 16) C 5 0.00000 2.77008 109. RY*( 17) C 5 0.00000 1.41316 110. RY*( 18) C 5 0.00000 2.73390 111. RY*( 19) C 5 0.00001 1.52213 112. RY*( 20) C 5 0.00001 2.83642 113. RY*( 21) C 5 0.00000 1.56735 114. RY*( 22) C 5 0.00000 2.91532 115. RY*( 1) H 6 0.00049 0.80795 116. RY*( 2) H 6 0.00013 1.91019 117. RY*( 3) H 6 0.00012 1.80219 118. RY*( 4) H 6 0.00005 1.95014 119. RY*( 5) H 6 0.00002 2.36603 120. RY*( 1) H 7 0.00066 0.72515 121. RY*( 2) H 7 0.00013 1.85245 122. RY*( 3) H 7 0.00013 1.87227 123. RY*( 4) H 7 0.00005 1.94473 124. RY*( 5) H 7 0.00003 2.51433 125. RY*( 1) H 8 0.00063 0.69236 126. RY*( 2) H 8 0.00014 1.87595 127. RY*( 3) H 8 0.00012 1.84047 128. RY*( 4) H 8 0.00006 1.96784 129. RY*( 5) H 8 0.00003 2.52964 130. RY*( 1) H 9 0.00085 0.73255 131. RY*( 2) H 9 0.00015 1.81970 132. RY*( 3) H 9 0.00011 1.94026 133. RY*( 4) H 9 0.00005 2.00944 134. RY*( 5) H 9 0.00003 2.55492 135. RY*( 1) H 10 0.00085 0.77187 136. RY*( 2) H 10 0.00016 1.78790 137. RY*( 3) H 10 0.00011 1.94877 138. RY*( 4) H 10 0.00006 1.99636 139. RY*( 5) H 10 0.00003 2.58331 140. RY*( 1) C 11 0.00509 0.60079 141. RY*( 2) C 11 0.00118 0.87138 142. RY*( 3) C 11 0.00070 0.95508 143. RY*( 4) C 11 0.00031 0.65434 144. RY*( 5) C 11 0.00019 0.70108 145. RY*( 6) C 11 0.00014 0.81297 146. RY*( 7) C 11 0.00007 0.60611 147. RY*( 8) C 11 0.00000 1.04311 148. RY*( 9) C 11 0.00001 2.64049 149. RY*( 10) C 11 0.00001 0.49649 150. RY*( 11) C 11 0.00001 0.23973 151. RY*( 12) C 11 0.00000 2.58454 152. RY*( 13) C 11 0.00000 0.99240 153. RY*( 14) C 11 0.00000 3.08685 154. RY*( 15) C 11 0.00000 2.56864 155. RY*( 16) C 11 0.00000 3.12421 156. RY*( 17) C 11 0.00000 22.74314 157. RY*( 18) C 11 0.00000 3.00297 158. RY*( 19) C 11 0.00000 0.99122 159. RY*( 20) C 11 0.00000 2.83455 160. RY*( 21) C 11 0.00001 1.35922 161. RY*( 22) C 11 0.00000 2.87382 162. RY*( 1) H 12 0.00068 0.78606 163. RY*( 2) H 12 0.00012 1.79218 164. RY*( 3) H 12 0.00010 2.03313 165. RY*( 4) H 12 0.00005 1.93286 166. RY*( 5) H 12 0.00003 2.12437 167. RY*( 1) H 13 0.00090 0.70266 168. RY*( 2) H 13 0.00011 1.99560 169. RY*( 3) H 13 0.00012 1.79219 170. RY*( 4) H 13 0.00007 2.15694 171. RY*( 5) H 13 0.00004 2.11269 172. RY*( 1) H 14 0.00070 0.85910 173. RY*( 2) H 14 0.00012 1.85253 174. RY*( 3) H 14 0.00010 1.85994 175. RY*( 4) H 14 0.00004 1.94833 176. RY*( 5) H 14 0.00002 1.96045 177. RY*( 1) H 15 0.00119 0.71828 178. RY*( 2) H 15 0.00015 1.90437 179. RY*( 3) H 15 0.00012 2.03727 180. RY*( 4) H 15 0.00006 2.01938 181. RY*( 5) H 15 0.00003 2.48450 182. RY*( 1) H 16 0.00107 0.69852 183. RY*( 2) H 16 0.00016 1.85930 184. RY*( 3) H 16 0.00012 2.08299 185. RY*( 4) H 16 0.00006 1.98289 186. RY*( 5) H 16 0.00003 2.54334 187. BD*( 1) C 1 - C 2 0.01692 0.05993 188. BD*( 1) C 1 - C 5 0.00516 0.20444 189. BD*( 1) C 1 - H 9 0.01427 0.22342 190. BD*( 1) C 1 - H 10 0.01405 0.22708 191. BD*( 1) C 2 - C 3 0.01207 0.27767 192. BD*( 1) C 2 - H 15 0.01502 0.20315 193. BD*( 1) C 2 - H 16 0.01368 0.20338 194. BD*( 1) C 3 - H 4 0.01839 0.20838 195. BD*( 1) C 3 - C 11 0.00919 0.24019 196. BD*( 1) C 5 - H 6 0.00485 0.24829 197. BD*( 1) C 5 - H 7 0.00621 0.24951 198. BD*( 1) C 5 - H 8 0.00639 0.24917 199. BD*( 1) C 11 - H 12 0.00660 0.18617 200. BD*( 1) C 11 - H 13 0.00802 0.20042 201. BD*( 1) C 11 - H 14 0.00401 0.16067 ------------------------------- Total Lewis 39.35363 ( 98.3841%) Valence non-Lewis 0.59394 ( 1.4848%) Rydberg non-Lewis 0.05243 ( 0.1311%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\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) 2-pentyl carbocation C1\\1,1\C\C,1,1.647238014\C,2,1.41574265,1,97. 92571897\H,3,1.090507765,2,117.2937579,1,-83.47958397,0\C,1,1.53068868 1,2,107.0448103,3,173.8839138,0\H,5,1.09312229,1,107.3517819,2,178.063 3864,0\H,5,1.089589037,1,111.778615,2,-63.36777637,0\H,5,1.089652,1,11 1.7483642,2,59.362738,0\H,1,1.0900382,5,110.7349308,6,-61.84240624,0\H ,1,1.088710117,5,111.646049,6,59.76646194,0\C,3,1.448585876,4,116.6343 529,2,-176.492162,0\H,11,1.096257713,3,111.8620917,2,-132.9523137,0\H, 11,1.087806342,3,114.7474989,2,-3.11482894,0\H,11,1.108768087,3,104.51 16813,2,116.0639713,0\H,2,1.087719657,1,107.2193661,5,-66.27106347,0\H ,2,1.088082366,1,106.1123262,5,55.34073983,0\\Version=ES64L-G16RevC.01 \State=1-A\HF=-196.9087997\RMSD=2.913e-09\Dipole=0.9365747,0.00265,0.6 700097\Quadrupole=3.1190101,-2.6993975,-0.4196126,1.7345068,4.9582362, 1.0499905\PG=C01 [X(C5H11)]\\@ The archive entry for this job was punched. ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 3 minutes 23.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.1 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 22 12:55:01 2025.