Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273180/Gau-65040.inp" -scrdir="/scratch/webmo-1704971/273180/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 65042. 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) isoamyl secondary carbocation --------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 H 7 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.66775 B2 1.51562 B3 1.09159 B4 1.0899 B5 1.08977 B6 1.4146 B7 1.4588 B8 1.09331 B9 1.10618 B10 1.08653 B11 1.08878 B12 1.08879 B13 1.08931 B14 1.08539 B15 1.09136 A1 111.36382 A2 109.61498 A3 109.8331 A4 112.93534 A5 86.76851 A6 127.51159 A7 112.0232 A8 104.04711 A9 115.05095 A10 116.31294 A11 104.67571 A12 116.3817 A13 110.42018 A14 99.1794 D1 176.64527 D2 -65.16881 D3 55.53461 D4 123.98787 D5 -93.23424 D6 135.6823 D7 -112.03667 D8 6.21054 D9 84.8989 D10 -123.27885 D11 -173.61409 D12 -45.25595 D13 71.29819 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 1.667749 3 6 0 1.411479 0.000000 2.219874 4 1 0 1.378808 0.060171 3.309316 5 1 0 1.912698 -0.930468 1.953615 6 1 0 2.013875 0.827454 1.845647 7 6 0 -0.789527 1.171056 1.588008 8 6 0 -0.329426 2.555315 1.603116 9 1 0 -0.830524 3.162200 0.844226 10 1 0 -0.703349 2.952045 2.565628 11 1 0 0.749445 2.681818 1.579052 12 1 0 -1.862185 1.023115 1.474163 13 1 0 -0.577942 -0.880540 1.943591 14 1 0 -0.969807 0.108540 -0.484033 15 1 0 0.716038 0.722464 -0.378695 16 1 0 0.345455 -1.020498 -0.174101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.667749 0.000000 3 C 2.630611 1.515624 0.000000 4 H 3.585569 2.144638 1.091591 0.000000 5 H 2.888044 2.146137 1.089901 1.761910 0.000000 6 H 2.854258 2.184495 1.089773 1.770412 1.764138 7 C 2.125204 1.414596 2.571975 2.983059 3.442686 8 C 3.034491 2.577272 3.152900 3.472020 4.159405 9 H 3.376684 3.371567 4.113209 4.536562 5.050340 10 H 3.973880 3.164721 3.647824 3.640246 4.721459 11 H 3.201128 2.785979 2.835681 3.203583 3.813406 12 H 2.586050 2.133536 3.509947 3.846958 4.277395 13 H 2.210636 1.088786 2.193052 2.564958 2.491160 14 H 1.089309 2.362726 3.604638 4.461819 3.915419 15 H 1.085391 2.285301 2.785347 3.805171 3.099008 16 H 1.091360 2.133815 2.812283 3.790759 2.644150 6 7 8 9 10 6 H 0.000000 7 C 2.836106 0.000000 8 C 2.921538 1.458799 0.000000 9 H 3.813723 2.125922 1.093308 0.000000 10 H 3.523573 2.033492 1.106184 1.738840 0.000000 11 H 2.260204 2.156598 1.086528 1.807494 1.776785 12 H 3.898734 1.088781 2.171087 2.456996 2.500994 13 H 3.105535 2.092906 3.461616 4.197159 3.884761 14 H 3.853129 2.335551 3.279175 3.332943 4.178153 15 H 2.577422 2.517118 2.894808 3.136830 3.956607 16 H 3.205921 3.032510 4.049741 4.462609 4.938341 11 12 13 14 15 11 H 0.000000 12 H 3.095627 0.000000 13 H 3.819062 2.343832 0.000000 14 H 3.719396 2.338231 2.650509 0.000000 15 H 2.770010 3.189155 3.104355 1.797240 0.000000 16 H 4.116296 3.430278 2.314491 1.760880 1.793629 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 -0.673950 1.376944 -0.403124 2 6 0 -0.609794 0.001366 0.537650 3 6 0 -1.259241 -1.176297 -0.161238 4 1 0 -1.148914 -2.072634 0.451934 5 1 0 -2.325578 -0.989380 -0.287221 6 1 0 -0.832497 -1.374887 -1.144120 7 6 0 0.791717 0.189500 0.575799 8 6 0 1.790514 -0.391318 -0.314790 9 1 0 2.532910 0.345080 -0.633989 10 1 0 2.353964 -1.089285 0.332520 11 1 0 1.388149 -0.953960 -1.152692 12 1 0 1.166980 0.867868 1.340285 13 1 0 -1.098608 0.281359 1.469380 14 1 0 -0.136339 2.246333 -0.026652 15 1 0 -0.393669 1.149139 -1.426658 16 1 0 -1.741870 1.589206 -0.328568 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2116018 4.1190341 3.0981724 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6639838474 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= 2.01D-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) = -196.909317834 A.U. after 11 cycles NFock= 11 Conv=0.83D-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 -- -10.47159 -10.40955 -10.39559 -10.37744 -10.34322 Alpha occ. eigenvalues -- -1.06655 -0.95821 -0.89429 -0.85632 -0.75740 Alpha occ. eigenvalues -- -0.71843 -0.65486 -0.64213 -0.61604 -0.61139 Alpha occ. eigenvalues -- -0.59460 -0.58295 -0.56640 -0.54930 -0.53268 Alpha virt. eigenvalues -- -0.29324 -0.15601 -0.12988 -0.12345 -0.11558 Alpha virt. eigenvalues -- -0.09159 -0.09012 -0.08796 -0.08027 -0.07364 Alpha virt. eigenvalues -- -0.06726 -0.05355 -0.04819 -0.04506 -0.03582 Alpha virt. eigenvalues -- -0.02929 -0.02146 -0.01908 -0.00685 0.00663 Alpha virt. eigenvalues -- 0.01430 0.01841 0.02869 0.04422 0.04792 Alpha virt. eigenvalues -- 0.05335 0.05939 0.07085 0.08258 0.09402 Alpha virt. eigenvalues -- 0.10359 0.12109 0.12311 0.14005 0.15779 Alpha virt. eigenvalues -- 0.18542 0.20335 0.21223 0.23002 0.26078 Alpha virt. eigenvalues -- 0.26476 0.28728 0.30273 0.31377 0.32868 Alpha virt. eigenvalues -- 0.33364 0.35003 0.37194 0.37787 0.39043 Alpha virt. eigenvalues -- 0.39795 0.41522 0.41891 0.42923 0.44496 Alpha virt. eigenvalues -- 0.44923 0.46466 0.48161 0.48553 0.51026 Alpha virt. eigenvalues -- 0.52647 0.55095 0.55828 0.56934 0.58032 Alpha virt. eigenvalues -- 0.61677 0.62724 0.65272 0.69685 0.73971 Alpha virt. eigenvalues -- 0.74557 0.77751 0.81791 0.83461 0.86738 Alpha virt. eigenvalues -- 0.89828 0.92356 0.95678 0.95800 0.98560 Alpha virt. eigenvalues -- 1.01668 1.05715 1.07186 1.08648 1.10458 Alpha virt. eigenvalues -- 1.12147 1.12623 1.17256 1.20262 1.22159 Alpha virt. eigenvalues -- 1.25282 1.28683 1.29988 1.32434 1.35559 Alpha virt. eigenvalues -- 1.50438 1.54126 1.57223 1.61444 1.62397 Alpha virt. eigenvalues -- 1.65697 1.70116 1.73436 1.75632 1.80434 Alpha virt. eigenvalues -- 1.87363 1.89865 1.97002 1.99206 2.01529 Alpha virt. eigenvalues -- 2.02948 2.06855 2.07221 2.08182 2.09779 Alpha virt. eigenvalues -- 2.10269 2.14457 2.16157 2.19073 2.20407 Alpha virt. eigenvalues -- 2.23792 2.24119 2.33123 2.33561 2.34574 Alpha virt. eigenvalues -- 2.40371 2.46002 2.49163 2.50558 2.50950 Alpha virt. eigenvalues -- 2.53692 2.56277 2.58491 2.61255 2.71264 Alpha virt. eigenvalues -- 2.71702 2.74052 2.80738 2.85413 2.87946 Alpha virt. eigenvalues -- 2.96710 2.98675 2.99853 3.03122 3.08094 Alpha virt. eigenvalues -- 3.10255 3.13945 3.14983 3.20099 3.26808 Alpha virt. eigenvalues -- 3.28321 3.29096 3.31269 3.33573 3.36210 Alpha virt. eigenvalues -- 3.37480 3.40137 3.41126 3.42990 3.49167 Alpha virt. eigenvalues -- 3.50587 3.52444 3.56985 3.59430 3.68977 Alpha virt. eigenvalues -- 3.75590 3.94340 3.99039 4.00878 4.05043 Alpha virt. eigenvalues -- 4.06762 4.08729 4.10761 4.26428 4.31781 Alpha virt. eigenvalues -- 4.64874 23.60342 23.69727 23.79484 23.82524 Alpha virt. eigenvalues -- 23.88945 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.47159 -10.40955 -10.39559 -10.37744 -10.34322 1 1 C 1S 0.00004 0.00228 0.56299 -0.00005 0.00003 2 2S 0.00006 0.00180 0.46311 -0.00007 0.00003 3 2PX -0.00015 -0.00017 0.00025 0.00006 -0.00007 4 2PY 0.00005 -0.00009 -0.00072 -0.00000 -0.00016 5 2PZ -0.00006 0.00007 0.00069 0.00002 -0.00001 6 3S -0.00063 0.00031 0.02084 0.00055 -0.00013 7 3PX 0.00041 0.00091 -0.00016 -0.00012 0.00037 8 3PY -0.00014 -0.00032 0.00138 -0.00024 0.00098 9 3PZ 0.00023 0.00036 -0.00138 -0.00002 0.00002 10 4S 0.00298 0.00756 -0.01588 -0.00334 -0.00076 11 4PX 0.00361 0.00092 -0.00152 -0.00046 0.00030 12 4PY -0.00067 -0.00311 0.00519 0.00094 0.00103 13 4PZ 0.00010 0.00028 -0.00383 -0.00162 -0.00090 14 5S -0.00843 0.00282 -0.02394 -0.00520 -0.00273 15 5PX -0.00050 0.00003 -0.00086 0.00023 -0.00030 16 5PY 0.00175 -0.00028 0.00414 0.00113 0.00044 17 5PZ -0.00150 0.00030 -0.00243 -0.00071 -0.00039 18 6D 0 0.00006 0.00005 -0.00005 0.00001 0.00003 19 6D+1 -0.00003 0.00002 -0.00003 0.00005 -0.00003 20 6D-1 -0.00006 -0.00013 0.00012 -0.00008 0.00001 21 6D+2 -0.00005 -0.00002 0.00009 -0.00002 0.00007 22 6D-2 0.00011 0.00007 0.00004 -0.00001 -0.00001 23 7D 0 -0.00049 -0.00012 0.00072 0.00016 0.00003 24 7D+1 0.00087 0.00042 -0.00080 -0.00043 0.00046 25 7D-1 0.00006 0.00077 0.00244 0.00017 0.00071 26 7D+2 0.00062 -0.00075 0.00074 -0.00013 -0.00026 27 7D-2 -0.00151 -0.00014 0.00070 0.00009 0.00063 28 2 C 1S 0.00218 0.56296 -0.00227 0.00011 -0.00107 29 2S 0.00185 0.46313 -0.00196 0.00015 -0.00095 30 2PX 0.00071 0.00020 0.00001 0.00011 -0.00023 31 2PY 0.00006 0.00039 0.00011 -0.00003 -0.00038 32 2PZ -0.00006 -0.00051 -0.00013 -0.00015 -0.00020 33 3S 0.00088 0.02170 0.00021 -0.00080 0.00089 34 3PX -0.00198 0.00117 -0.00015 -0.00067 0.00033 35 3PY 0.00012 0.00041 0.00055 0.00025 0.00037 36 3PZ 0.00049 0.00174 -0.00004 0.00080 0.00028 37 4S 0.00323 -0.01587 0.00737 0.00482 0.00529 38 4PX -0.00175 -0.00367 -0.00098 -0.00031 0.00121 39 4PY -0.00187 0.00125 0.00245 0.00187 0.00063 40 4PZ -0.00118 0.00970 -0.00060 0.00101 -0.00151 41 5S 0.02474 0.00321 0.03980 0.01957 0.05262 42 5PX 0.00700 -0.00016 0.00906 0.00394 0.00121 43 5PY 0.00471 -0.00174 0.00910 0.00391 -0.00669 44 5PZ -0.00144 -0.00104 -0.00278 -0.00099 -0.00814 45 6D 0 0.00004 -0.00001 0.00001 0.00004 -0.00000 46 6D+1 -0.00009 -0.00031 -0.00003 -0.00006 0.00013 47 6D-1 -0.00007 0.00022 -0.00025 -0.00011 0.00019 48 6D+2 -0.00004 0.00029 -0.00018 -0.00011 -0.00004 49 6D-2 0.00013 0.00023 0.00006 -0.00010 0.00014 50 7D 0 0.00202 0.00092 0.00034 0.00025 0.00017 51 7D+1 -0.00041 -0.00086 -0.00013 0.00175 -0.00188 52 7D-1 0.00093 0.00104 0.00071 0.00121 -0.00170 53 7D+2 -0.00256 0.00121 0.00024 -0.00017 0.00105 54 7D-2 -0.00158 -0.00056 -0.00076 0.00149 -0.00178 55 3 C 1S -0.00002 0.00105 -0.00003 -0.00009 0.56295 56 2S 0.00002 0.00083 -0.00001 -0.00002 0.46306 57 2PX 0.00023 0.00014 -0.00001 0.00001 0.00030 58 2PY -0.00001 0.00031 0.00009 0.00011 0.00039 59 2PZ 0.00001 0.00013 -0.00008 0.00003 0.00023 60 3S -0.00028 0.00050 -0.00011 -0.00050 0.02075 61 3PX -0.00127 -0.00018 0.00008 -0.00021 -0.00054 62 3PY 0.00000 -0.00052 -0.00055 -0.00080 -0.00052 63 3PZ -0.00013 0.00013 0.00041 -0.00037 -0.00040 64 4S -0.00182 0.00707 -0.00037 -0.00100 -0.00953 65 4PX -0.00107 0.00243 -0.00018 0.00033 -0.00178 66 4PY -0.00029 0.00121 -0.00045 -0.00125 -0.00279 67 4PZ -0.00040 -0.00020 -0.00038 -0.00049 -0.00051 68 5S 0.00298 -0.00590 0.00747 0.00225 -0.03384 69 5PX -0.00029 -0.00092 -0.00033 0.00018 -0.00372 70 5PY 0.00021 -0.00145 0.00150 0.00005 -0.00559 71 5PZ 0.00097 -0.00058 0.00114 0.00060 -0.00236 72 6D 0 0.00008 0.00004 0.00000 -0.00001 -0.00000 73 6D+1 -0.00001 0.00000 -0.00001 -0.00000 -0.00005 74 6D-1 -0.00008 0.00006 0.00005 -0.00004 -0.00003 75 6D+2 -0.00003 -0.00001 0.00007 -0.00001 0.00001 76 6D-2 -0.00005 -0.00009 -0.00005 -0.00005 0.00001 77 7D 0 -0.00042 -0.00017 0.00038 0.00048 0.00034 78 7D+1 -0.00018 -0.00009 0.00016 -0.00008 -0.00037 79 7D-1 0.00090 -0.00150 -0.00050 -0.00016 -0.00094 80 7D+2 0.00069 0.00025 -0.00073 0.00059 0.00033 81 7D-2 -0.00080 -0.00016 0.00001 0.00002 -0.00119 82 4 H 1S 0.00010 -0.00013 -0.00010 0.00001 0.00020 83 2S 0.00094 -0.00163 -0.00084 0.00003 -0.00392 84 3S -0.00103 0.00040 -0.00055 -0.00100 0.00330 85 4PX -0.00015 0.00008 0.00003 -0.00002 0.00026 86 4PY 0.00013 -0.00024 -0.00022 -0.00011 -0.00164 87 4PZ -0.00004 0.00024 0.00012 -0.00005 0.00128 88 5 H 1S -0.00013 -0.00010 0.00009 0.00000 0.00015 89 2S -0.00150 -0.00040 0.00052 0.00006 -0.00356 90 3S -0.00035 0.00069 -0.00152 -0.00012 0.00322 91 4PX -0.00041 -0.00011 0.00004 -0.00001 -0.00205 92 4PY -0.00008 0.00015 -0.00015 0.00013 0.00043 93 4PZ -0.00019 0.00010 0.00008 0.00002 -0.00019 94 6 H 1S 0.00005 -0.00001 0.00010 -0.00002 0.00019 95 2S -0.00010 -0.00042 -0.00026 -0.00059 -0.00335 96 3S -0.00037 -0.00018 -0.00124 -0.00087 0.00379 97 4PX -0.00005 0.00003 0.00008 0.00003 0.00092 98 4PY 0.00023 -0.00002 -0.00014 -0.00006 -0.00025 99 4PZ -0.00005 0.00002 0.00006 -0.00011 -0.00183 100 7 C 1S 0.56293 -0.00226 -0.00004 -0.00110 0.00002 101 2S 0.46330 -0.00181 -0.00001 -0.00091 0.00007 102 2PX 0.00004 -0.00064 0.00011 0.00041 -0.00012 103 2PY 0.00027 -0.00020 -0.00008 -0.00025 -0.00007 104 2PZ -0.00025 -0.00004 0.00006 -0.00038 -0.00009 105 3S 0.02112 0.00067 -0.00055 0.00104 -0.00063 106 3PX -0.00107 0.00185 -0.00028 -0.00062 0.00076 107 3PY 0.00051 0.00095 0.00021 0.00057 0.00050 108 3PZ 0.00035 0.00034 -0.00023 0.00088 0.00057 109 4S -0.01219 0.00246 0.00231 -0.00082 0.00018 110 4PX 0.00416 0.00016 -0.00045 -0.00025 0.00211 111 4PY 0.00153 -0.00323 0.00175 -0.00014 0.00021 112 4PZ 0.00595 -0.00278 -0.00189 -0.00166 -0.00000 113 5S -0.00426 -0.00576 -0.00949 0.00921 -0.02797 114 5PX 0.00545 -0.00073 0.00883 0.00764 0.00157 115 5PY -0.00107 -0.00013 -0.00158 -0.00305 0.00407 116 5PZ -0.00379 0.00078 -0.00330 -0.00482 0.00396 117 6D 0 -0.00011 0.00006 0.00000 0.00002 0.00007 118 6D+1 0.00015 -0.00000 -0.00004 -0.00018 0.00003 119 6D-1 0.00051 -0.00013 0.00003 0.00008 -0.00007 120 6D+2 0.00054 -0.00003 0.00006 0.00005 -0.00007 121 6D-2 0.00003 -0.00007 0.00006 -0.00002 0.00003 122 7D 0 0.00004 0.00176 -0.00025 -0.00008 -0.00007 123 7D+1 -0.00018 0.00045 0.00061 0.00388 -0.00127 124 7D-1 0.00153 0.00157 -0.00063 -0.00068 0.00075 125 7D+2 -0.00039 -0.00337 -0.00016 -0.00106 0.00008 126 7D-2 0.00089 -0.00071 -0.00124 0.00225 -0.00110 127 8 C 1S 0.00105 -0.00012 0.00006 0.56292 0.00008 128 2S 0.00089 -0.00005 0.00002 0.46304 0.00012 129 2PX -0.00038 -0.00012 -0.00001 -0.00033 -0.00008 130 2PY 0.00018 -0.00005 0.00001 0.00013 -0.00002 131 2PZ 0.00029 0.00006 0.00002 0.00028 0.00008 132 3S 0.00022 -0.00039 0.00034 0.02118 -0.00050 133 3PX 0.00118 0.00065 -0.00011 0.00032 0.00063 134 3PY -0.00042 0.00011 -0.00001 0.00012 -0.00010 135 3PZ -0.00063 -0.00039 -0.00014 0.00045 -0.00059 136 4S 0.00447 -0.00123 -0.00149 -0.00800 -0.00206 137 4PX -0.00138 0.00018 0.00055 0.00208 0.00018 138 4PY -0.00055 0.00078 -0.00026 -0.00025 -0.00077 139 4PZ -0.00073 -0.00048 -0.00108 -0.00092 -0.00077 140 5S -0.01223 0.00329 -0.01167 -0.02548 0.01246 141 5PX 0.00229 -0.00020 0.00152 0.00341 -0.00268 142 5PY -0.00147 0.00053 -0.00079 -0.00185 0.00014 143 5PZ -0.00161 0.00076 -0.00215 -0.00320 0.00158 144 6D 0 0.00007 0.00005 -0.00001 0.00004 -0.00001 145 6D+1 0.00008 0.00000 -0.00004 -0.00005 0.00004 146 6D-1 -0.00001 -0.00013 0.00000 0.00012 -0.00005 147 6D+2 -0.00010 -0.00010 0.00000 0.00008 -0.00002 148 6D-2 0.00011 0.00003 -0.00000 0.00005 0.00001 149 7D 0 -0.00065 0.00054 -0.00003 0.00005 -0.00010 150 7D+1 0.00132 0.00072 0.00025 0.00061 0.00021 151 7D-1 -0.00121 0.00190 0.00039 -0.00047 0.00005 152 7D+2 -0.00015 -0.00064 -0.00008 -0.00073 -0.00003 153 7D-2 0.00032 0.00018 0.00020 0.00066 0.00016 154 9 H 1S -0.00009 -0.00001 0.00001 0.00019 -0.00003 155 2S -0.00092 0.00042 0.00003 -0.00385 -0.00001 156 3S 0.00065 -0.00043 -0.00048 0.00335 0.00045 157 4PX 0.00017 -0.00002 0.00004 0.00143 0.00005 158 4PY 0.00023 -0.00013 -0.00005 0.00142 0.00005 159 4PZ -0.00006 -0.00031 -0.00006 -0.00059 -0.00005 160 10 H 1S -0.00011 0.00007 0.00003 0.00014 0.00003 161 2S -0.00155 0.00077 0.00042 -0.00319 0.00012 162 3S 0.00046 -0.00010 0.00036 0.00377 -0.00021 163 4PX 0.00000 -0.00015 -0.00008 0.00091 0.00001 164 4PY -0.00012 -0.00007 0.00004 -0.00117 0.00001 165 4PZ 0.00043 -0.00012 -0.00001 0.00131 0.00001 166 11 H 1S -0.00000 -0.00009 0.00002 0.00026 -0.00003 167 2S -0.00066 -0.00177 -0.00070 -0.00323 -0.00015 168 3S -0.00089 0.00127 -0.00076 0.00369 -0.00107 169 4PX 0.00001 -0.00030 0.00003 -0.00085 0.00002 170 4PY -0.00007 -0.00006 -0.00009 -0.00094 -0.00002 171 4PZ -0.00013 -0.00022 -0.00013 -0.00149 -0.00005 172 12 H 1S 0.00013 -0.00039 0.00007 -0.00025 0.00002 173 2S -0.00486 -0.00116 0.00021 -0.00147 -0.00060 174 3S 0.00066 0.00276 -0.00115 0.00075 -0.00024 175 4PX 0.00067 0.00062 0.00013 -0.00044 0.00035 176 4PY 0.00140 0.00020 -0.00017 0.00035 -0.00003 177 4PZ 0.00147 0.00020 0.00000 0.00055 0.00012 178 13 H 1S -0.00029 0.00016 -0.00006 0.00002 -0.00015 179 2S -0.00184 -0.00646 -0.00172 -0.00084 -0.00099 180 3S -0.00099 0.00075 -0.00249 -0.00219 -0.00125 181 4PX -0.00038 -0.00110 -0.00014 -0.00047 0.00025 182 4PY -0.00003 0.00074 -0.00001 -0.00021 0.00025 183 4PZ 0.00048 0.00209 0.00027 0.00004 0.00040 184 14 H 1S 0.00006 -0.00005 0.00012 -0.00004 -0.00004 185 2S -0.00038 -0.00130 -0.00316 0.00081 -0.00161 186 3S -0.00070 0.00048 0.00347 -0.00077 0.00015 187 4PX -0.00014 0.00027 0.00122 -0.00004 0.00018 188 4PY 0.00008 0.00030 0.00151 -0.00015 0.00038 189 4PZ -0.00009 -0.00002 0.00072 0.00003 0.00007 190 15 H 1S 0.00006 -0.00003 -0.00001 -0.00000 0.00008 191 2S -0.00034 -0.00094 -0.00383 -0.00029 -0.00042 192 3S -0.00131 -0.00060 0.00352 -0.00051 -0.00137 193 4PX -0.00013 0.00010 0.00071 -0.00002 0.00015 194 4PY 0.00019 0.00012 -0.00057 0.00001 0.00013 195 4PZ -0.00009 -0.00013 -0.00204 -0.00001 -0.00006 196 16 H 1S -0.00009 0.00001 0.00017 -0.00005 0.00009 197 2S -0.00006 0.00054 -0.00255 0.00052 0.00034 198 3S 0.00089 -0.00061 0.00283 -0.00058 -0.00152 199 4PX -0.00004 0.00022 -0.00191 0.00009 0.00003 200 4PY -0.00028 -0.00030 0.00018 0.00002 0.00012 201 4PZ 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0.00076 148 6D-2 0.00312 149 7D 0 0.00672 150 7D+1 0.00713 151 7D-1 0.01034 152 7D+2 0.00598 153 7D-2 0.00403 154 9 H 1S 0.27017 155 2S 0.47181 156 3S 0.02735 157 4PX 0.01063 158 4PY 0.00932 159 4PZ 0.00578 160 10 H 1S 0.26084 161 2S 0.46153 162 3S 0.02794 163 4PX 0.00831 164 4PY 0.00972 165 4PZ 0.00769 166 11 H 1S 0.27597 167 2S 0.48446 168 3S 0.04219 169 4PX 0.00561 170 4PY 0.00838 171 4PZ 0.01245 172 12 H 1S 0.27652 173 2S 0.48319 174 3S 0.02022 175 4PX 0.00528 176 4PY 0.00905 177 4PZ 0.01128 178 13 H 1S 0.27739 179 2S 0.49621 180 3S 0.04269 181 4PX 0.00680 182 4PY 0.00503 183 4PZ 0.01462 184 14 H 1S 0.27443 185 2S 0.47911 186 3S 0.02919 187 4PX 0.00744 188 4PY 0.01340 189 4PZ 0.00554 190 15 H 1S 0.27723 191 2S 0.48154 192 3S 0.03154 193 4PX 0.00534 194 4PY 0.00442 195 4PZ 0.01613 196 16 H 1S 0.26921 197 2S 0.47281 198 3S 0.02380 199 4PX 0.01647 200 4PY 0.00541 201 4PZ 0.00480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097066 0.107775 -0.070986 0.003462 -0.012578 -0.007971 2 C 0.107775 5.184423 0.155188 -0.028540 -0.018289 0.011230 3 C -0.070986 0.155188 5.217497 0.422220 0.394882 0.391142 4 H 0.003462 -0.028540 0.422220 0.488578 -0.018565 -0.025410 5 H -0.012578 -0.018289 0.394882 -0.018565 0.496314 -0.026084 6 H -0.007971 0.011230 0.391142 -0.025410 -0.026084 0.535011 7 C 0.109409 0.056697 0.091293 -0.009181 0.013974 -0.036510 8 C -0.016244 0.018516 -0.136261 -0.006696 0.005062 0.006904 9 H -0.007547 -0.006674 0.005341 -0.000074 0.000013 0.000051 10 H 0.004931 -0.016386 0.005107 0.000323 -0.000030 -0.000011 11 H -0.011511 0.066697 -0.013351 -0.000745 -0.000242 0.004537 12 H -0.015530 0.003738 0.002671 -0.000074 -0.000133 -0.000184 13 H -0.025278 0.467797 -0.042966 -0.003155 -0.006255 0.005936 14 H 0.402441 -0.070464 0.014131 -0.000198 0.000148 -0.000033 15 H 0.410198 0.036985 -0.020023 -0.000120 -0.000576 0.003608 16 H 0.399292 -0.029714 -0.020705 0.000149 0.003054 -0.000685 7 8 9 10 11 12 1 C 0.109409 -0.016244 -0.007547 0.004931 -0.011511 -0.015530 2 C 0.056697 0.018516 -0.006674 -0.016386 0.066697 0.003738 3 C 0.091293 -0.136261 0.005341 0.005107 -0.013351 0.002671 4 H -0.009181 -0.006696 -0.000074 0.000323 -0.000745 -0.000074 5 H 0.013974 0.005062 0.000013 -0.000030 -0.000242 -0.000133 6 H -0.036510 0.006904 0.000051 -0.000011 0.004537 -0.000184 7 C 5.130011 0.239610 0.003353 -0.009693 -0.098363 0.387118 8 C 0.239610 5.240437 0.375995 0.368024 0.431707 -0.032457 9 H 0.003353 0.375995 0.465272 -0.014540 -0.021038 -0.005046 10 H -0.009693 0.368024 -0.014540 0.454068 -0.015132 -0.000443 11 H -0.098363 0.431707 -0.021038 -0.015132 0.482006 0.004154 12 H 0.387118 -0.032457 -0.005046 -0.000443 0.004154 0.471355 13 H -0.065381 0.012151 -0.000096 -0.000205 -0.000036 -0.007481 14 H 0.044462 -0.014818 0.000123 0.000032 0.000077 -0.002680 15 H -0.062113 0.015462 -0.000221 0.000043 0.000318 0.000523 16 H 0.011040 0.005346 0.000145 -0.000052 -0.000023 0.000009 13 14 15 16 1 C -0.025278 0.402441 0.410198 0.399292 2 C 0.467797 -0.070464 0.036985 -0.029714 3 C -0.042966 0.014131 -0.020023 -0.020705 4 H -0.003155 -0.000198 -0.000120 0.000149 5 H -0.006255 0.000148 -0.000576 0.003054 6 H 0.005936 -0.000033 0.003608 -0.000685 7 C -0.065381 0.044462 -0.062113 0.011040 8 C 0.012151 -0.014818 0.015462 0.005346 9 H -0.000096 0.000123 -0.000221 0.000145 10 H -0.000205 0.000032 0.000043 -0.000052 11 H -0.000036 0.000077 0.000318 -0.000023 12 H -0.007481 -0.002680 0.000523 0.000009 13 H 0.513840 -0.000386 0.003311 -0.009050 14 H -0.000386 0.473268 -0.020764 -0.016220 15 H 0.003311 -0.020764 0.468624 -0.019055 16 H -0.009050 -0.016220 -0.019055 0.468965 Mulliken charges: 1 1 C -0.366930 2 C 0.061020 3 C -0.395180 4 H 0.178026 5 H 0.169304 6 H 0.138469 7 C 0.194275 8 C -0.512737 9 H 0.204942 10 H 0.223964 11 H 0.170945 12 H 0.194461 13 H 0.157254 14 H 0.190882 15 H 0.183801 16 H 0.207503 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.215256 2 C 0.218275 3 C 0.090619 7 C 0.388736 8 C 0.087114 Electronic spatial extent (au): = 481.0755 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2709 Y= 0.9801 Z= 0.6921 Tot= 1.7478 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2750 YY= -25.2540 ZZ= -27.7840 XY= -1.1345 XZ= 0.4852 YZ= 0.3911 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1627 YY= -0.8163 ZZ= -3.3464 XY= -1.1345 XZ= 0.4852 YZ= 0.3911 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7158 YYY= 3.9637 ZZZ= 1.3772 XYY= -1.2206 XXY= -0.8965 XXZ= 0.5903 XZZ= 1.8690 YZZ= 0.9433 YYZ= 0.4265 XYZ= 0.8546 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.9080 YYYY= -192.2940 ZZZZ= -87.0427 XXXY= -7.5502 XXXZ= -0.1728 YYYX= -1.8943 YYYZ= -1.4645 ZZZX= -0.4147 ZZZY= 3.2775 XXYY= -76.7735 XXZZ= -65.1030 YYZZ= -47.8512 XXYZ= -1.5404 YYXZ= 2.0185 ZZXY= -0.1373 N-N= 1.866639838474D+02 E-N=-8.198304267712D+02 KE= 1.959148461195D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.471591 15.957329 2 O -10.409549 15.955935 3 O -10.395586 15.956500 4 O -10.377441 15.952564 5 O -10.343225 15.954298 6 O -1.066553 1.415944 7 O -0.958211 1.419902 8 O -0.894291 1.349205 9 O -0.856319 1.404744 10 O -0.757405 1.329934 11 O -0.718433 0.992706 12 O -0.654861 1.164906 13 O -0.642134 1.018660 14 O -0.616039 1.100248 15 O -0.611394 1.117059 16 O -0.594596 1.102794 17 O -0.582946 1.094769 18 O -0.566400 1.240676 19 O -0.549303 1.190945 20 O -0.532683 1.238306 21 V -0.293239 1.468636 22 V -0.156006 0.495312 23 V -0.129884 0.499970 24 V -0.123453 0.584223 25 V -0.115584 0.418973 26 V -0.091588 0.520765 27 V -0.090122 0.696888 28 V -0.087957 0.474273 29 V -0.080270 0.446188 30 V -0.073641 0.403404 31 V -0.067258 0.381846 32 V -0.053548 0.378878 33 V -0.048188 0.446029 34 V -0.045058 0.526927 35 V -0.035818 0.454273 36 V -0.029287 0.384151 37 V -0.021462 0.371054 38 V -0.019080 0.724331 39 V -0.006848 0.625767 40 V 0.006631 0.676150 41 V 0.014304 0.766835 42 V 0.018408 0.592721 43 V 0.028690 0.689170 44 V 0.044221 0.774868 45 V 0.047923 0.761551 46 V 0.053346 0.877260 47 V 0.059389 0.759079 48 V 0.070845 0.546382 49 V 0.082583 0.825440 50 V 0.094016 0.774030 51 V 0.103593 0.768944 52 V 0.121094 0.774839 53 V 0.123114 1.156723 54 V 0.140051 0.825892 55 V 0.157788 1.164606 56 V 0.185418 1.128145 57 V 0.203353 0.908772 58 V 0.212231 0.926812 59 V 0.230018 0.875918 60 V 0.260783 0.963132 61 V 0.264755 0.898647 62 V 0.287283 0.965219 63 V 0.302733 1.245802 64 V 0.313768 1.223384 65 V 0.328676 1.217101 66 V 0.333638 0.980047 67 V 0.350030 1.300291 68 V 0.371938 1.194376 69 V 0.377872 1.373612 70 V 0.390425 1.451494 71 V 0.397949 1.557622 72 V 0.415219 1.563491 73 V 0.418909 1.726353 74 V 0.429226 1.601742 75 V 0.444957 1.676354 76 V 0.449227 1.702791 77 V 0.464656 1.587066 78 V 0.481615 1.621616 79 V 0.485531 1.692026 80 V 0.510264 1.597259 81 V 0.526473 1.783526 82 V 0.550948 1.664537 83 V 0.558277 1.604080 84 V 0.569335 1.659247 85 V 0.580319 1.785394 86 V 0.616768 1.899793 87 V 0.627238 1.905219 88 V 0.652719 1.831267 89 V 0.696850 1.578028 90 V 0.739710 1.695927 91 V 0.745574 1.698995 92 V 0.777512 1.614409 93 V 0.817914 1.733948 94 V 0.834607 1.750037 95 V 0.867376 1.736650 96 V 0.898282 1.833951 97 V 0.923562 1.758936 98 V 0.956781 1.916870 99 V 0.958001 1.878775 100 V 0.985595 1.851847 101 V 1.016677 1.954892 102 V 1.057152 2.103734 103 V 1.071855 2.179691 104 V 1.086483 2.017747 105 V 1.104575 2.460172 106 V 1.121465 2.268954 107 V 1.126225 2.112937 108 V 1.172555 2.354130 109 V 1.202619 2.254129 110 V 1.221587 2.549904 111 V 1.252823 2.481763 112 V 1.286827 2.342412 113 V 1.299875 2.195109 114 V 1.324338 2.207733 115 V 1.355590 2.546624 116 V 1.504377 2.440898 117 V 1.541258 2.549513 118 V 1.572227 2.528186 119 V 1.614439 2.555320 120 V 1.623972 2.515906 121 V 1.656967 2.604638 122 V 1.701161 2.664495 123 V 1.734365 2.664616 124 V 1.756319 2.707696 125 V 1.804335 2.772272 126 V 1.873625 3.143770 127 V 1.898646 3.111142 128 V 1.970019 3.730289 129 V 1.992060 3.707342 130 V 2.015294 3.657492 131 V 2.029483 3.833984 132 V 2.068546 3.859795 133 V 2.072211 3.660289 134 V 2.081817 3.629737 135 V 2.097789 3.880181 136 V 2.102690 3.599313 137 V 2.144566 4.049574 138 V 2.161569 3.403029 139 V 2.190732 4.108547 140 V 2.204070 3.616702 141 V 2.237917 3.716439 142 V 2.241188 3.502598 143 V 2.331229 3.602194 144 V 2.335609 3.710266 145 V 2.345737 3.718494 146 V 2.403706 3.904698 147 V 2.460021 4.171720 148 V 2.491628 4.524305 149 V 2.505581 4.098437 150 V 2.509504 4.118419 151 V 2.536920 4.923273 152 V 2.562769 4.165014 153 V 2.584914 4.358288 154 V 2.612555 4.872601 155 V 2.712635 4.867204 156 V 2.717023 5.289321 157 V 2.740519 4.678519 158 V 2.807379 5.444693 159 V 2.854127 5.734243 160 V 2.879462 5.756955 161 V 2.967097 5.518846 162 V 2.986749 5.890833 163 V 2.998527 5.515702 164 V 3.031218 5.742666 165 V 3.080936 5.799384 166 V 3.102546 5.338395 167 V 3.139453 5.451191 168 V 3.149828 5.934894 169 V 3.200989 5.305266 170 V 3.268080 5.452453 171 V 3.283210 5.322516 172 V 3.290956 5.595258 173 V 3.312685 5.665030 174 V 3.335731 5.295007 175 V 3.362103 5.997767 176 V 3.374803 5.881600 177 V 3.401369 5.919491 178 V 3.411257 5.723917 179 V 3.429897 5.780413 180 V 3.491675 5.875120 181 V 3.505872 5.681227 182 V 3.524444 5.937111 183 V 3.569854 5.677075 184 V 3.594298 5.863031 185 V 3.689773 5.713523 186 V 3.755905 5.710626 187 V 3.943399 6.623728 188 V 3.990393 6.200309 189 V 4.008782 6.280603 190 V 4.050433 6.396309 191 V 4.067624 6.322813 192 V 4.087287 6.458153 193 V 4.107614 6.512462 194 V 4.264280 6.867306 195 V 4.317809 7.164310 196 V 4.648742 7.712941 197 V 23.603420 60.338614 198 V 23.697273 60.300425 199 V 23.794844 60.366716 200 V 23.825238 60.396964 201 V 23.889449 60.426390 Total kinetic energy from orbitals= 1.959148461195D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C5H11(+1) isoamyl secondary carbocation 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) 1.99922 -10.26349 2 C 1 S Val( 2S) 1.14030 -0.50709 3 C 1 S Ryd( 4S) 0.00070 0.94327 4 C 1 S Ryd( 3S) 0.00029 0.31133 5 C 1 S Ryd( 5S) 0.00000 23.20143 6 C 1 px Val( 2p) 1.22053 -0.31602 7 C 1 px Ryd( 4p) 0.00154 0.39541 8 C 1 px Ryd( 3p) 0.00014 0.12038 9 C 1 px Ryd( 5p) 0.00003 3.10263 10 C 1 py Val( 2p) 1.03084 -0.30372 11 C 1 py Ryd( 4p) 0.00201 0.37827 12 C 1 py Ryd( 3p) 0.00038 0.10300 13 C 1 py Ryd( 5p) 0.00004 3.06320 14 C 1 pz Val( 2p) 1.11636 -0.30726 15 C 1 pz Ryd( 4p) 0.00113 0.33455 16 C 1 pz Ryd( 3p) 0.00025 0.06398 17 C 1 pz Ryd( 5p) 0.00004 3.01839 18 C 1 dxy Ryd( 3d) 0.00096 1.28941 19 C 1 dxy Ryd( 4d) 0.00011 2.92603 20 C 1 dxz Ryd( 3d) 0.00104 1.24273 21 C 1 dxz Ryd( 4d) 0.00006 2.87489 22 C 1 dyz Ryd( 3d) 0.00151 1.33785 23 C 1 dyz Ryd( 4d) 0.00009 3.01507 24 C 1 dx2y2 Ryd( 3d) 0.00096 1.33965 25 C 1 dx2y2 Ryd( 4d) 0.00007 3.02830 26 C 1 dz2 Ryd( 3d) 0.00108 1.34057 27 C 1 dz2 Ryd( 4d) 0.00010 3.01158 28 C 2 S Cor( 1S) 1.99908 -10.26552 29 C 2 S Val( 2S) 0.99075 -0.43905 30 C 2 S Ryd( 3S) 0.00143 0.79703 31 C 2 S Ryd( 4S) 0.00058 0.83676 32 C 2 S Ryd( 5S) 0.00000 22.85633 33 C 2 px Val( 2p) 1.09745 -0.32074 34 C 2 px Ryd( 3p) 0.00276 0.44234 35 C 2 px Ryd( 4p) 0.00052 0.50817 36 C 2 px Ryd( 5p) 0.00014 2.90172 37 C 2 py Val( 2p) 1.01916 -0.31465 38 C 2 py Ryd( 4p) 0.00291 0.52090 39 C 2 py Ryd( 3p) 0.00040 0.48689 40 C 2 py Ryd( 5p) 0.00010 2.75573 41 C 2 pz Val( 2p) 1.13141 -0.31470 42 C 2 pz Ryd( 4p) 0.00579 0.56592 43 C 2 pz Ryd( 3p) 0.00033 0.51560 44 C 2 pz Ryd( 5p) 0.00009 2.83272 45 C 2 dxy Ryd( 3d) 0.00093 1.30842 46 C 2 dxy Ryd( 4d) 0.00041 3.07012 47 C 2 dxz Ryd( 3d) 0.00066 1.30566 48 C 2 dxz Ryd( 4d) 0.00033 3.07028 49 C 2 dyz Ryd( 3d) 0.00185 1.37713 50 C 2 dyz Ryd( 4d) 0.00012 3.21274 51 C 2 dx2y2 Ryd( 3d) 0.00151 1.50620 52 C 2 dx2y2 Ryd( 4d) 0.00022 3.28259 53 C 2 dz2 Ryd( 3d) 0.00129 1.33797 54 C 2 dz2 Ryd( 4d) 0.00014 3.09528 55 C 3 S Cor( 1S) 1.99931 -10.19937 56 C 3 S Val( 2S) 1.08428 -0.42488 57 C 3 S Ryd( 4S) 0.00075 0.69757 58 C 3 S Ryd( 3S) 0.00013 0.48560 59 C 3 S Ryd( 5S) 0.00000 23.11150 60 C 3 px Val( 2p) 1.20136 -0.27466 61 C 3 px Ryd( 4p) 0.00283 0.42697 62 C 3 px Ryd( 3p) 0.00020 0.12988 63 C 3 px Ryd( 5p) 0.00002 3.08355 64 C 3 py Val( 2p) 1.10200 -0.26679 65 C 3 py Ryd( 4p) 0.00237 0.40511 66 C 3 py Ryd( 3p) 0.00037 0.10437 67 C 3 py Ryd( 5p) 0.00006 3.09380 68 C 3 pz Val( 2p) 1.18680 -0.26974 69 C 3 pz Ryd( 4p) 0.00195 0.41250 70 C 3 pz Ryd( 3p) 0.00022 0.09307 71 C 3 pz Ryd( 5p) 0.00005 3.07438 72 C 3 dxy Ryd( 3d) 0.00083 1.39742 73 C 3 dxy Ryd( 4d) 0.00015 2.88946 74 C 3 dxz Ryd( 3d) 0.00118 1.35549 75 C 3 dxz Ryd( 4d) 0.00004 2.83080 76 C 3 dyz Ryd( 3d) 0.00135 1.49978 77 C 3 dyz Ryd( 4d) 0.00010 3.02720 78 C 3 dx2y2 Ryd( 3d) 0.00107 1.46930 79 C 3 dx2y2 Ryd( 4d) 0.00009 3.03442 80 C 3 dz2 Ryd( 3d) 0.00096 1.40115 81 C 3 dz2 Ryd( 4d) 0.00012 2.91827 82 H 4 S Val( 1S) 0.75668 -0.11966 83 H 4 S Ryd( 2S) 0.00029 0.84854 84 H 4 S Ryd( 3S) 0.00007 1.65341 85 H 4 px Ryd( 2p) 0.00012 1.82615 86 H 4 py Ryd( 2p) 0.00021 2.43986 87 H 4 pz Ryd( 2p) 0.00013 2.11361 88 H 5 S Val( 1S) 0.75999 -0.11771 89 H 5 S Ryd( 2S) 0.00038 0.77058 90 H 5 S Ryd( 3S) 0.00007 1.73260 91 H 5 px Ryd( 2p) 0.00023 2.64806 92 H 5 py Ryd( 2p) 0.00010 1.93181 93 H 5 pz Ryd( 2p) 0.00011 1.82784 94 H 6 S Val( 1S) 0.77956 -0.13085 95 H 6 S Ryd( 2S) 0.00065 0.58868 96 H 6 S Ryd( 3S) 0.00007 1.95017 97 H 6 px Ryd( 2p) 0.00013 1.95285 98 H 6 py Ryd( 2p) 0.00015 1.93140 99 H 6 pz Ryd( 2p) 0.00026 2.50084 100 C 7 S Cor( 1S) 1.99917 -10.32721 101 C 7 S Val( 2S) 1.02063 -0.47649 102 C 7 S Ryd( 3S) 0.00120 0.71671 103 C 7 S Ryd( 4S) 0.00045 0.97213 104 C 7 S Ryd( 5S) 0.00000 22.29002 105 C 7 px Val( 2p) 1.01451 -0.29043 106 C 7 px Ryd( 3p) 0.00298 0.34839 107 C 7 px Ryd( 4p) 0.00069 0.42129 108 C 7 px Ryd( 5p) 0.00008 3.11823 109 C 7 py Val( 2p) 0.78271 -0.32556 110 C 7 py Ryd( 4p) 0.00249 0.41751 111 C 7 py Ryd( 3p) 0.00035 0.40142 112 C 7 py Ryd( 5p) 0.00005 2.68962 113 C 7 pz Val( 2p) 0.90229 -0.31916 114 C 7 pz Ryd( 4p) 0.00248 0.43176 115 C 7 pz Ryd( 3p) 0.00046 0.37928 116 C 7 pz Ryd( 5p) 0.00003 2.77358 117 C 7 dxy Ryd( 3d) 0.00100 1.55858 118 C 7 dxy Ryd( 4d) 0.00015 2.89216 119 C 7 dxz Ryd( 3d) 0.00102 1.62357 120 C 7 dxz Ryd( 4d) 0.00029 3.01463 121 C 7 dyz Ryd( 3d) 0.00095 1.56172 122 C 7 dyz Ryd( 4d) 0.00010 2.89456 123 C 7 dx2y2 Ryd( 3d) 0.00115 1.62577 124 C 7 dx2y2 Ryd( 4d) 0.00026 2.93706 125 C 7 dz2 Ryd( 3d) 0.00057 1.43344 126 C 7 dz2 Ryd( 4d) 0.00014 2.74046 127 C 8 S Cor( 1S) 1.99922 -10.23091 128 C 8 S Val( 2S) 1.10077 -0.47014 129 C 8 S Ryd( 4S) 0.00175 0.71529 130 C 8 S Ryd( 3S) 0.00010 0.42087 131 C 8 S Ryd( 5S) 0.00000 23.01930 132 C 8 px Val( 2p) 1.16643 -0.31397 133 C 8 px Ryd( 4p) 0.00375 0.39538 134 C 8 px Ryd( 3p) 0.00020 0.10792 135 C 8 px Ryd( 5p) 0.00003 2.97466 136 C 8 py Val( 2p) 1.20353 -0.31675 137 C 8 py Ryd( 4p) 0.00195 0.37382 138 C 8 py Ryd( 3p) 0.00013 0.11568 139 C 8 py Ryd( 5p) 0.00005 2.98758 140 C 8 pz Val( 2p) 1.18904 -0.31590 141 C 8 pz Ryd( 4p) 0.00188 0.38971 142 C 8 pz Ryd( 3p) 0.00018 0.10191 143 C 8 pz Ryd( 5p) 0.00008 3.03829 144 C 8 dxy Ryd( 3d) 0.00160 1.49754 145 C 8 dxy Ryd( 4d) 0.00003 3.00021 146 C 8 dxz Ryd( 3d) 0.00174 1.52602 147 C 8 dxz Ryd( 4d) 0.00004 2.98638 148 C 8 dyz Ryd( 3d) 0.00176 1.49073 149 C 8 dyz Ryd( 4d) 0.00010 2.99484 150 C 8 dx2y2 Ryd( 3d) 0.00031 1.21941 151 C 8 dx2y2 Ryd( 4d) 0.00017 2.75554 152 C 8 dz2 Ryd( 3d) 0.00089 1.23343 153 C 8 dz2 Ryd( 4d) 0.00016 2.75153 154 H 9 S Val( 1S) 0.72547 -0.14756 155 H 9 S Ryd( 2S) 0.00058 0.68146 156 H 9 S Ryd( 3S) 0.00007 1.76200 157 H 9 px Ryd( 2p) 0.00020 2.20471 158 H 9 py Ryd( 2p) 0.00014 2.18933 159 H 9 pz Ryd( 2p) 0.00010 1.89706 160 H 10 S Val( 1S) 0.69431 -0.16243 161 H 10 S Ryd( 2S) 0.00060 0.72103 162 H 10 S Ryd( 3S) 0.00005 1.70967 163 H 10 px Ryd( 2p) 0.00018 1.98739 164 H 10 py Ryd( 2p) 0.00017 2.06681 165 H 10 pz Ryd( 2p) 0.00014 2.05890 166 H 11 S Val( 1S) 0.75092 -0.14494 167 H 11 S Ryd( 2S) 0.00070 0.59161 168 H 11 S Ryd( 3S) 0.00007 1.88916 169 H 11 px Ryd( 2p) 0.00015 2.01701 170 H 11 py Ryd( 2p) 0.00017 2.00201 171 H 11 pz Ryd( 2p) 0.00020 2.34679 172 H 12 S Val( 1S) 0.76770 -0.16477 173 H 12 S Ryd( 2S) 0.00034 0.99273 174 H 12 S Ryd( 3S) 0.00012 1.53124 175 H 12 px Ryd( 2p) 0.00011 2.27767 176 H 12 py Ryd( 2p) 0.00023 2.10214 177 H 12 pz Ryd( 2p) 0.00027 2.27683 178 H 13 S Val( 1S) 0.73742 -0.13838 179 H 13 S Ryd( 2S) 0.00074 0.65824 180 H 13 S Ryd( 3S) 0.00009 1.94383 181 H 13 px Ryd( 2p) 0.00012 2.27642 182 H 13 py Ryd( 2p) 0.00015 2.02782 183 H 13 pz Ryd( 2p) 0.00030 2.57956 184 H 14 S Val( 1S) 0.75362 -0.15008 185 H 14 S Ryd( 2S) 0.00026 0.92795 186 H 14 S Ryd( 3S) 0.00008 1.50553 187 H 14 px Ryd( 2p) 0.00014 1.99675 188 H 14 py Ryd( 2p) 0.00031 2.40910 189 H 14 pz Ryd( 2p) 0.00010 1.91377 190 H 15 S Val( 1S) 0.76447 -0.14638 191 H 15 S Ryd( 2S) 0.00048 0.79930 192 H 15 S Ryd( 3S) 0.00007 1.68632 193 H 15 px Ryd( 2p) 0.00011 1.84252 194 H 15 py Ryd( 2p) 0.00011 1.89419 195 H 15 pz Ryd( 2p) 0.00031 2.57449 196 H 16 S Val( 1S) 0.71703 -0.13909 197 H 16 S Ryd( 2S) 0.00042 1.00717 198 H 16 S Ryd( 3S) 0.00007 1.41290 199 H 16 px Ryd( 2p) 0.00027 2.57547 200 H 16 py Ryd( 2p) 0.00017 1.87776 201 H 16 pz Ryd( 2p) 0.00012 1.82959 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 7 Population inversion found on atom C 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.51977 1.99922 4.50802 0.01252 6.51977 C 2 -0.26039 1.99908 4.23878 0.02252 6.26039 C 3 -0.58860 1.99931 4.57444 0.01486 6.58860 H 4 0.24250 0.00000 0.75668 0.00082 0.75750 H 5 0.23911 0.00000 0.75999 0.00089 0.76089 H 6 0.21919 0.00000 0.77956 0.00125 0.78081 C 7 0.26380 1.99917 3.72014 0.01689 5.73620 C 8 -0.67588 1.99922 4.65977 0.01688 6.67588 H 9 0.27343 0.00000 0.72547 0.00110 0.72657 H 10 0.30454 0.00000 0.69431 0.00114 0.69546 H 11 0.24779 0.00000 0.75092 0.00129 0.75221 H 12 0.23123 0.00000 0.76770 0.00107 0.76877 H 13 0.26118 0.00000 0.73742 0.00140 0.73882 H 14 0.24549 0.00000 0.75362 0.00089 0.75451 H 15 0.23444 0.00000 0.76447 0.00109 0.76556 H 16 0.28192 0.00000 0.71703 0.00105 0.71808 ======================================================================= * Total * 1.00000 9.99600 29.90834 0.09567 40.00000 Natural Population -------------------------------------------------------- Core 9.99600 ( 99.9600% of 10) Valence 29.90834 ( 99.6945% of 30) Natural Minimal Basis 39.90433 ( 99.7608% of 40) Natural Rydberg Basis 0.09567 ( 0.2392% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.14)2p( 3.37)3d( 0.01) C 2 [core]2S( 0.99)2p( 3.25)3d( 0.01)4p( 0.01) C 3 [core]2S( 1.08)2p( 3.49)3d( 0.01)4p( 0.01) H 4 1S( 0.76) H 5 1S( 0.76) H 6 1S( 0.78) C 7 [core]2S( 1.02)2p( 2.70)4p( 0.01) C 8 [core]2S( 1.10)2p( 3.56)3d( 0.01)4p( 0.01) H 9 1S( 0.73) H 10 1S( 0.69) H 11 1S( 0.75) H 12 1S( 0.77) H 13 1S( 0.74) H 14 1S( 0.75) H 15 1S( 0.76) H 16 1S( 0.72) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 38.50911 1.49089 5 14 0 1 1 2 0.77 2(2) 1.90 38.50911 1.49089 5 14 0 1 1 2 0.77 3(1) 1.80 38.50911 1.49089 5 14 0 1 1 2 0.77 4(2) 1.80 38.50911 1.49089 5 14 0 1 1 2 0.77 5(1) 1.70 39.30386 0.69614 5 15 0 0 0 1 0.27 6(2) 1.70 39.30386 0.69614 5 15 0 0 0 1 0.27 7(1) 1.60 39.30386 0.69614 5 15 0 0 0 1 0.27 8(2) 1.60 39.30386 0.69614 5 15 0 0 0 1 0.27 9(1) 1.50 39.30386 0.69614 5 15 0 0 0 1 0.27 10(2) 1.50 39.30386 0.69614 5 15 0 0 0 1 0.27 11(1) 1.70 39.30386 0.69614 5 15 0 0 0 1 0.27 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99594 ( 99.959% of 10) Valence Lewis 29.30792 ( 97.693% of 30) ================== ============================ Total Lewis 39.30386 ( 98.260% of 40) ----------------------------------------------------- Valence non-Lewis 0.64553 ( 1.614% of 40) Rydberg non-Lewis 0.05062 ( 0.127% of 40) ================== ============================ Total non-Lewis 0.69614 ( 1.740% of 40) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.74325) BD ( 1) C 1 - C 2 ( 47.45%) 0.6888* C 1 s( 24.82%)p 3.02( 75.03%)d 0.01( 0.15%) 0.0019 0.4981 -0.0001 -0.0110 -0.0003 0.0351 0.0150 -0.0053 -0.0019 -0.7118 -0.0069 0.0174 0.0026 0.4916 -0.0021 -0.0065 -0.0002 -0.0136 0.0049 0.0076 -0.0039 -0.0332 0.0048 -0.0105 0.0004 -0.0047 0.0008 ( 52.55%) 0.7249* C 2 s( 16.97%)p 4.88( 82.83%)d 0.01( 0.20%) 0.0002 0.4118 0.0039 -0.0067 -0.0011 -0.1766 0.0187 -0.0045 -0.0016 0.7358 0.0018 -0.0053 -0.0045 -0.5052 -0.0066 0.0022 0.0006 0.0195 -0.0083 -0.0139 0.0038 -0.0310 0.0039 -0.0177 -0.0016 -0.0055 0.0041 2. (1.97586) BD ( 1) C 1 - H 14 ( 62.03%) 0.7876* C 1 s( 28.84%)p 2.46( 71.05%)d 0.00( 0.11%) 0.0002 0.5371 0.0000 0.0016 -0.0001 0.4531 0.0112 0.0007 -0.0007 0.6276 -0.0165 0.0048 0.0011 0.3326 0.0143 0.0010 -0.0000 0.0208 0.0026 0.0187 -0.0029 0.0130 0.0041 -0.0050 -0.0027 -0.0068 -0.0032 ( 37.97%) 0.6162* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0005 -0.0000 -0.0063 -0.0172 -0.0043 3. (1.99417) BD ( 1) C 1 - H 15 ( 61.83%) 0.7863* C 1 s( 26.77%)p 2.73( 73.13%)d 0.00( 0.11%) 0.0000 -0.5174 0.0032 -0.0030 0.0000 -0.2281 -0.0105 -0.0005 -0.0003 0.1820 0.0207 0.0006 -0.0006 0.8034 -0.0115 0.0028 0.0020 0.0087 -0.0028 0.0161 0.0007 -0.0150 -0.0006 0.0032 -0.0030 -0.0206 -0.0063 ( 38.17%) 0.6178* H 15 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0012 -0.0000 0.0035 -0.0010 -0.0182 4. (1.92286) BD ( 1) C 1 - H 16 ( 63.01%) 0.7938* C 1 s( 19.43%)p 4.14( 80.46%)d 0.01( 0.11%) 0.0007 -0.4407 -0.0039 -0.0042 -0.0003 0.8601 0.0071 0.0046 -0.0005 -0.2533 0.0127 -0.0010 -0.0003 0.0177 -0.0080 0.0007 0.0004 0.0006 0.0051 0.0120 -0.0028 -0.0001 -0.0031 -0.0248 -0.0031 0.0172 0.0001 ( 36.99%) 0.6082* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0000 -0.0180 0.0057 -0.0004 5. (1.97828) BD ( 1) C 2 - C 3 ( 53.92%) 0.7343* C 2 s( 30.96%)p 2.23( 68.99%)d 0.00( 0.05%) 0.0000 0.5563 -0.0085 -0.0029 0.0006 -0.3404 0.0217 0.0040 0.0031 -0.6543 0.0035 0.0042 0.0012 -0.3803 -0.0271 0.0056 0.0002 0.0050 0.0044 0.0071 0.0018 0.0181 0.0015 -0.0087 -0.0024 0.0005 -0.0012 ( 46.08%) 0.6788* C 3 s( 28.41%)p 2.52( 71.47%)d 0.00( 0.12%) 0.0003 0.5326 0.0194 -0.0003 0.0000 0.3742 -0.0015 -0.0085 -0.0015 0.6593 -0.0145 -0.0154 -0.0017 0.3732 -0.0131 -0.0069 0.0004 0.0192 0.0013 0.0129 -0.0007 0.0207 -0.0003 -0.0124 -0.0004 -0.0081 0.0005 6. (1.98393) BD ( 1) C 2 - C 7 ( 50.25%) 0.7089* C 2 s( 29.44%)p 2.39( 70.40%)d 0.01( 0.15%) 0.0003 0.5423 -0.0184 0.0030 -0.0004 0.8311 -0.0192 -0.0076 0.0005 -0.0319 0.0092 -0.0021 -0.0039 0.1047 -0.0283 0.0024 -0.0004 0.0099 -0.0031 -0.0005 0.0019 -0.0050 0.0027 0.0294 0.0055 -0.0219 0.0010 ( 49.75%) 0.7053* C 7 s( 36.72%)p 1.72( 63.17%)d 0.00( 0.11%) 0.0001 0.6059 -0.0022 -0.0046 0.0001 -0.7458 0.0016 0.0125 -0.0005 -0.2629 0.0036 -0.0001 -0.0029 0.0762 -0.0213 0.0066 -0.0003 0.0090 0.0025 0.0087 -0.0043 -0.0009 -0.0000 0.0255 0.0005 -0.0163 -0.0003 7. (1.95654) BD ( 1) C 2 - H 13 ( 63.01%) 0.7938* C 2 s( 22.59%)p 3.42( 77.29%)d 0.01( 0.11%) -0.0004 0.4748 0.0215 0.0059 0.0005 -0.3983 0.0002 -0.0052 -0.0032 0.1653 0.0193 0.0025 0.0010 0.7655 0.0209 0.0111 0.0044 -0.0093 -0.0014 -0.0124 -0.0053 0.0188 -0.0015 0.0008 0.0004 0.0224 0.0018 ( 36.99%) 0.6082* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0003 0.0064 -0.0051 -0.0168 8. (1.97525) BD ( 1) C 3 - H 4 ( 61.83%) 0.7863* C 3 s( 23.59%)p 3.24( 76.30%)d 0.00( 0.11%) 0.0001 -0.4856 0.0050 -0.0016 -0.0002 -0.0913 -0.0129 -0.0021 -0.0004 0.7188 -0.0057 0.0063 0.0000 -0.4873 -0.0163 -0.0033 -0.0009 0.0065 0.0004 -0.0105 0.0042 0.0255 0.0030 0.0156 0.0013 -0.0055 0.0026 ( 38.17%) 0.6178* H 4 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0001 -0.0002 -0.0001 -0.0137 0.0073 9. (1.98410) BD ( 1) C 3 - H 5 ( 61.82%) 0.7862* C 3 s( 23.76%)p 3.20( 76.13%)d 0.00( 0.11%) 0.0001 -0.4874 0.0040 -0.0007 -0.0001 0.8529 0.0050 0.0058 0.0007 -0.1502 -0.0209 -0.0003 -0.0001 0.1041 -0.0067 0.0023 0.0004 0.0168 -0.0021 -0.0046 -0.0002 -0.0028 0.0034 -0.0199 -0.0053 0.0182 -0.0012 ( 38.18%) 0.6179* H 5 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0002 -0.0002 -0.0151 0.0006 -0.0025 10. (1.98636) BD ( 1) C 3 - H 6 ( 60.91%) 0.7805* C 3 s( 24.23%)p 3.12( 75.65%)d 0.00( 0.11%) 0.0000 -0.4922 0.0063 0.0020 0.0003 -0.3497 -0.0174 0.0021 0.0001 0.1526 -0.0195 0.0001 -0.0001 0.7812 -0.0021 0.0005 0.0008 -0.0032 0.0056 0.0260 -0.0015 -0.0022 -0.0031 -0.0071 0.0010 -0.0181 -0.0048 ( 39.09%) 0.6252* H 6 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0009 -0.0002 0.0039 -0.0051 -0.0154 11. (1.98960) BD ( 1) C 7 - C 8 ( 50.89%) 0.7134* C 7 s( 35.14%)p 1.84( 64.78%)d 0.00( 0.09%) 0.0000 -0.5926 0.0126 0.0057 -0.0004 -0.5328 0.0294 0.0048 0.0025 0.2974 0.0061 -0.0040 0.0012 0.5238 0.0102 -0.0092 0.0003 0.0124 0.0008 0.0182 0.0037 -0.0146 0.0024 -0.0077 0.0018 -0.0084 0.0020 ( 49.11%) 0.7008* C 8 s( 30.09%)p 2.32( 69.76%)d 0.01( 0.15%) -0.0002 -0.5477 -0.0305 -0.0005 0.0003 0.5920 -0.0158 -0.0087 -0.0001 -0.3558 0.0142 0.0047 -0.0005 -0.4687 0.0162 0.0086 0.0017 0.0205 0.0002 0.0280 0.0015 -0.0149 -0.0011 -0.0097 -0.0009 -0.0049 0.0017 12. (1.97720) BD ( 1) C 7 - H 12 ( 61.67%) 0.7853* C 7 s( 27.44%)p 2.64( 72.46%)d 0.00( 0.10%) -0.0004 0.5236 0.0133 0.0098 -0.0004 0.2993 -0.0006 0.0048 0.0015 0.5288 0.0164 0.0041 0.0005 0.5957 0.0133 0.0067 0.0010 0.0112 0.0014 0.0127 0.0033 0.0225 0.0013 -0.0129 0.0001 0.0038 0.0040 ( 38.33%) 0.6191* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0002 -0.0069 -0.0140 -0.0160 13. (1.95627) BD ( 1) C 8 - H 9 ( 63.10%) 0.7944* C 8 s( 23.47%)p 3.26( 76.42%)d 0.00( 0.11%) -0.0002 0.4844 -0.0083 0.0012 0.0002 0.5739 0.0007 0.0043 -0.0001 0.5926 0.0194 0.0016 0.0011 -0.2882 0.0128 -0.0034 -0.0007 0.0241 0.0027 -0.0066 -0.0005 -0.0063 -0.0040 -0.0084 0.0026 -0.0195 0.0013 ( 36.90%) 0.6074* H 9 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0002 -0.0121 -0.0089 0.0044 14. (1.90059) BD ( 1) C 8 - H 10 ( 63.59%) 0.7975* C 8 s( 20.86%)p 3.79( 78.99%)d 0.01( 0.15%) -0.0002 0.4566 -0.0088 0.0002 -0.0003 0.4604 -0.0053 0.0024 -0.0005 -0.5801 0.0022 -0.0042 -0.0003 0.4909 0.0190 0.0009 -0.0001 -0.0133 -0.0006 0.0148 0.0029 -0.0282 0.0003 -0.0038 -0.0007 0.0163 -0.0054 ( 36.41%) 0.6034* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0001 0.0001 -0.0102 0.0110 -0.0073 15. (1.98366) BD ( 1) C 8 - H 11 ( 62.38%) 0.7898* C 8 s( 25.67%)p 2.89( 74.23%)d 0.00( 0.10%) 0.0001 -0.5066 0.0099 0.0017 -0.0003 0.3237 0.0261 -0.0046 0.0005 0.4281 0.0003 0.0007 -0.0002 0.6734 -0.0030 0.0018 0.0006 -0.0119 -0.0012 -0.0200 -0.0018 -0.0189 -0.0026 -0.0039 0.0041 -0.0032 -0.0048 ( 37.62%) 0.6134* H 11 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0013 -0.0002 -0.0046 -0.0093 -0.0118 16. (1.99918) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0008 0.0000 0.0000 0.0000 -0.0008 -0.0000 0.0000 0.0000 0.0014 0.0000 -0.0000 -0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 17. (1.99908) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 18. (1.99930) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 19. (1.99917) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 20. (1.99922) CR ( 1) C 8 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. (0.48369) LP*( 1) C 7 s( 0.63%)p99.99( 99.28%)d 0.14( 0.09%) -0.0000 0.0789 -0.0089 -0.0038 -0.0013 -0.2615 -0.0047 0.0068 0.0012 0.7492 -0.0088 0.0081 -0.0013 -0.6022 0.0093 -0.0113 0.0003 -0.0188 0.0040 0.0164 -0.0013 -0.0102 0.0012 0.0081 -0.0007 -0.0033 0.0077 22. (0.00189) RY*( 1) C 1 s( 26.85%)p 2.47( 66.42%)d 0.25( 6.73%) -0.0000 0.0213 0.5059 -0.1102 0.0042 0.0154 -0.5916 -0.0450 -0.0546 0.0028 0.4730 0.1180 0.0246 -0.0123 -0.0940 -0.2466 0.0298 -0.1032 -0.1057 0.0819 0.0637 -0.0525 0.0165 0.0307 -0.0227 -0.1703 -0.0349 23. (0.00146) RY*( 2) C 1 s( 2.42%)p36.46( 88.29%)d 3.84( 9.29%) 0.0000 -0.0016 0.1375 -0.0726 -0.0047 -0.0103 0.5046 0.0710 0.0471 -0.0020 0.5624 0.0417 0.0243 -0.0076 0.5459 -0.0633 0.0129 0.1749 0.0549 -0.0676 -0.0083 0.0123 0.0645 -0.1593 -0.0617 -0.1228 -0.0779 24. (0.00051) RY*( 3) C 1 s( 41.34%)p 0.54( 22.45%)d 0.88( 36.22%) -0.0000 0.0048 0.5132 0.3870 -0.0121 -0.0064 0.0973 -0.1190 0.1167 -0.0051 -0.0418 -0.1775 0.1645 0.0090 -0.2077 0.2205 -0.1871 0.2733 -0.0581 -0.2013 0.0393 0.0460 -0.1714 -0.3683 0.1692 0.1066 0.1869 25. (0.00035) RY*( 4) C 1 s( 5.37%)p15.64( 83.99%)d 1.98( 10.64%) -0.0000 -0.0084 0.1001 0.2083 -0.0150 0.0107 -0.4128 0.2183 -0.0332 -0.0141 -0.2414 -0.1158 0.0922 0.0165 0.6703 0.2764 -0.1196 -0.1418 0.1429 -0.2005 0.0912 0.0412 0.0380 0.1046 0.0276 -0.0315 -0.0386 26. (0.00021) RY*( 5) C 1 s( 8.65%)p 2.83( 24.50%)d 7.73( 66.85%) 0.0000 -0.0008 0.2402 0.1685 -0.0203 0.0039 0.2115 0.2906 -0.1191 0.0154 0.0228 0.0161 0.1436 -0.0087 -0.1483 0.0463 -0.2363 -0.0708 0.0135 0.0760 0.0593 -0.5353 0.2340 0.3422 -0.2750 0.3111 -0.1522 27. (0.00012) RY*( 6) C 1 s( 3.11%)p14.65( 45.52%)d16.53( 51.38%) -0.0000 -0.0098 0.1729 0.0302 0.0128 -0.0008 -0.0152 -0.5187 0.0187 -0.0195 -0.1964 -0.2424 0.0070 -0.0054 0.2768 -0.1012 -0.0283 0.3184 -0.2199 0.4131 -0.2724 0.0418 0.0747 0.2795 -0.1402 0.0759 -0.0911 28. (0.00009) RY*( 7) C 1 s( 18.10%)p 2.33( 42.24%)d 2.19( 39.66%) 29. (0.00004) RY*( 8) C 1 s( 4.36%)p18.59( 81.01%)d 3.36( 14.63%) 30. (0.00002) RY*( 9) C 1 s( 21.85%)p 1.24( 27.01%)d 2.34( 51.14%) 31. (0.00003) RY*(10) C 1 s( 6.67%)p 3.75( 25.03%)d10.24( 68.30%) 32. (0.00000) RY*(11) C 1 s( 99.81%)p 0.00( 0.13%)d 0.00( 0.06%) 33. (0.00000) RY*(12) C 1 s( 4.02%)p22.38( 90.00%)d 1.49( 5.98%) 34. (0.00000) RY*(13) C 1 s( 36.13%)p 1.59( 57.45%)d 0.18( 6.42%) 35. (0.00000) RY*(14) C 1 s( 0.43%)p12.58( 5.42%)d99.99( 94.15%) 36. (0.00000) RY*(15) C 1 s( 1.39%)p16.93( 23.49%)d54.13( 75.12%) 37. (0.00000) RY*(16) C 1 s( 4.77%)p 3.44( 16.41%)d16.53( 78.82%) 38. (0.00000) RY*(17) C 1 s( 5.53%)p14.76( 81.68%)d 2.31( 12.79%) 39. (0.00000) RY*(18) C 1 s( 0.64%)p 7.83( 4.99%)d99.99( 94.38%) 40. (0.00000) RY*(19) C 1 s( 0.71%)p99.99( 89.12%)d14.30( 10.17%) 41. (0.00000) RY*(20) C 1 s( 1.57%)p 1.93( 3.03%)d60.57( 95.39%) 42. (0.00000) RY*(21) C 1 s( 2.97%)p 5.96( 17.70%)d26.73( 79.33%) 43. (0.00000) RY*(22) C 1 s( 3.45%)p 1.29( 4.46%)d26.68( 92.09%) 44. (0.00644) RY*( 1) C 2 s( 0.65%)p99.99( 92.26%)d10.95( 7.09%) -0.0000 0.0098 0.0582 -0.0544 -0.0061 0.0168 -0.1348 -0.0482 -0.0594 -0.0198 0.5283 -0.0708 0.0177 -0.0331 0.7786 -0.0589 0.0530 0.0447 -0.1766 -0.0502 -0.1353 -0.0267 0.0058 0.0235 0.0274 0.1199 0.0210 45. (0.00195) RY*( 2) C 2 s( 4.48%)p20.65( 92.40%)d 0.70( 3.13%) -0.0000 -0.0118 0.2027 -0.0594 0.0009 0.0324 0.8598 0.1892 -0.1707 0.0014 0.2890 0.1105 -0.0849 0.0081 -0.0059 0.1057 -0.0676 -0.0235 0.1006 0.0045 0.0672 0.0811 -0.0755 -0.0249 -0.0483 0.0287 -0.0009 46. (0.00118) RY*( 3) C 2 s( 28.73%)p 1.18( 33.86%)d 1.30( 37.42%) -0.0000 0.0063 0.3815 -0.3764 0.0014 0.0248 -0.0623 0.4073 0.0029 -0.0170 -0.3111 -0.1942 0.0495 0.0084 0.0812 0.1555 -0.0084 0.3287 -0.0486 -0.2018 -0.1010 -0.0801 0.1954 -0.3516 -0.0522 0.2027 -0.0295 47. (0.00092) RY*( 4) C 2 s( 10.81%)p 4.70( 50.82%)d 3.55( 38.37%) -0.0000 0.0174 0.3201 0.0732 -0.0061 0.0147 0.0604 -0.0680 -0.0899 0.0059 -0.4995 0.2465 0.1651 -0.0239 0.3519 -0.1696 0.0287 -0.1755 -0.0060 -0.0154 0.2534 0.3570 0.0743 0.2847 0.0341 0.1107 0.2469 48. (0.00062) RY*( 5) C 2 s( 8.02%)p 8.09( 64.93%)d 3.37( 27.05%) -0.0000 -0.0076 0.2335 0.1597 0.0113 0.0062 -0.3363 0.3755 0.0772 0.0112 0.4063 0.2964 -0.1129 -0.0194 -0.3143 -0.1068 0.1131 -0.1213 -0.0171 -0.1806 0.1317 0.2674 -0.0560 -0.0618 -0.1318 0.2713 0.1900 49. (0.00044) RY*( 6) C 2 s( 49.56%)p 0.59( 29.44%)d 0.42( 21.00%) 0.0000 -0.0005 0.2786 0.6456 -0.0343 0.0037 0.0774 -0.0563 -0.0268 -0.0157 -0.0205 -0.4769 0.1214 -0.0029 -0.0012 -0.0608 0.1948 0.0676 0.1114 -0.2405 0.0714 -0.2310 -0.0399 0.0433 -0.2699 0.0112 -0.0162 50. (0.00039) RY*( 7) C 2 s( 8.37%)p 1.79( 14.97%)d 9.16( 76.66%) -0.0000 0.0048 -0.0149 0.2885 -0.0151 0.0056 -0.0054 0.1308 -0.1649 0.0099 -0.1409 0.2176 -0.0607 -0.0007 0.0705 0.1452 0.0907 0.0604 -0.3606 0.4203 -0.3498 0.1826 0.0577 -0.1389 -0.4905 -0.1379 -0.1357 51. (0.00020) RY*( 8) C 2 s( 7.38%)p 1.35( 9.98%)d11.20( 82.64%) 0.0000 -0.0060 -0.0010 0.2701 -0.0283 -0.0060 -0.0491 0.0241 -0.1345 0.0058 0.0280 0.2266 -0.0516 0.0014 0.0369 -0.0456 0.1427 0.6549 0.4222 0.0880 -0.1408 0.1882 0.0556 0.0014 0.3816 -0.0831 -0.0249 52. (0.00012) RY*( 9) C 2 s( 9.56%)p 3.60( 34.40%)d 5.86( 56.04%) -0.0000 -0.0025 0.2346 -0.1981 -0.0359 0.0111 0.0080 -0.4822 0.0597 -0.0034 -0.0305 0.2717 -0.0736 -0.0117 -0.0672 -0.0626 0.1376 -0.0594 0.2251 -0.3386 -0.4209 0.0485 -0.1173 0.0304 -0.2515 0.1477 -0.3351 53. (0.00010) RY*(10) C 2 s( 28.71%)p 1.51( 43.37%)d 0.97( 27.92%) 0.0000 -0.0147 0.4706 -0.2471 -0.0666 -0.0125 -0.1105 -0.3338 -0.2198 -0.0029 0.2448 -0.1161 0.1498 -0.0010 -0.2845 0.1906 0.2201 0.1132 -0.1766 0.2874 0.0865 -0.0090 0.1854 0.1912 0.0486 -0.2079 0.1688 54. (0.00005) RY*(11) C 2 s( 5.40%)p 4.52( 24.39%)d13.01( 70.21%) 55. (0.00005) RY*(12) C 2 s( 1.29%)p28.13( 36.28%)d48.42( 62.44%) 56. (0.00002) RY*(13) C 2 s( 9.15%)p 1.92( 17.53%)d 8.02( 73.32%) 57. (0.00002) RY*(14) C 2 s( 2.20%)p17.33( 38.08%)d27.18( 59.72%) 58. (0.00000) RY*(15) C 2 s( 1.51%)p48.17( 72.67%)d17.12( 25.82%) 59. (0.00000) RY*(16) C 2 s( 0.96%)p18.35( 17.59%)d84.94( 81.45%) 60. (0.00000) RY*(17) C 2 s( 98.67%)p 0.01( 0.75%)d 0.01( 0.59%) 61. (0.00000) RY*(18) C 2 s( 3.38%)p19.82( 67.06%)d 8.73( 29.55%) 62. (0.00000) RY*(19) C 2 s( 8.23%)p 9.58( 78.91%)d 1.56( 12.86%) 63. (0.00000) RY*(20) C 2 s( 4.01%)p17.23( 69.15%)d 6.69( 26.84%) 64. (0.00000) RY*(21) C 2 s( 2.80%)p 3.19( 8.94%)d31.47( 88.26%) 65. (0.00001) RY*(22) C 2 s( 6.17%)p 0.44( 2.71%)d14.76( 91.11%) 66. (0.00288) RY*( 1) C 3 s( 9.48%)p 8.88( 84.20%)d 0.67( 6.32%) 0.0000 0.0070 0.3077 -0.0078 -0.0045 0.0066 -0.6969 0.0244 0.0113 -0.0100 -0.2533 -0.0735 -0.0133 -0.0186 0.5035 -0.1783 -0.0025 -0.0441 0.1142 0.0671 -0.0242 0.0252 -0.1333 -0.0371 0.0533 -0.0009 -0.1432 67. (0.00244) RY*( 2) C 3 s( 0.15%)p99.99( 95.18%)d30.71( 4.67%) 0.0000 -0.0005 0.0390 -0.0008 0.0008 -0.0144 0.6002 0.0098 0.0062 0.0117 -0.5980 0.0251 -0.0223 -0.0109 0.4773 -0.0588 0.0301 -0.0297 0.0022 -0.0585 -0.0471 -0.0609 -0.0246 -0.1530 -0.0961 -0.0491 -0.0290 68. (0.00048) RY*( 3) C 3 s( 12.15%)p 6.27( 76.12%)d 0.97( 11.73%) 0.0000 0.0095 0.2694 -0.2174 0.0386 -0.0123 -0.0988 -0.0748 0.1132 -0.0167 -0.4931 -0.1475 0.3024 -0.0123 -0.5484 -0.0736 0.2643 -0.0017 0.0387 -0.0680 0.0520 -0.2729 0.1130 0.0900 -0.0859 -0.0301 -0.0700 69. (0.00028) RY*( 4) C 3 s( 21.34%)p 1.84( 39.37%)d 1.84( 39.30%) 0.0000 0.0077 0.1939 0.4192 -0.0054 -0.0178 -0.1602 -0.2202 -0.0348 -0.0189 -0.2893 0.2872 -0.1676 -0.0082 -0.1606 0.2747 -0.1485 0.3992 -0.3884 -0.0001 -0.0393 0.1324 0.0774 -0.1702 -0.0448 0.0043 0.1633 70. (0.00018) RY*( 5) C 3 s( 15.84%)p 2.58( 40.93%)d 2.73( 43.23%) -0.0000 0.0017 0.0405 0.3940 0.0385 0.0142 -0.0094 0.3134 0.0004 0.0085 0.1213 0.2926 0.1361 0.0010 0.0673 -0.3837 0.2002 0.0467 -0.0561 -0.0533 0.1010 -0.3794 0.0761 0.0909 0.0843 -0.4204 0.2684 71. (0.00013) RY*( 6) C 3 s( 5.41%)p 8.56( 46.32%)d 8.92( 48.27%) -0.0000 0.0020 0.1531 0.1751 0.0023 0.0076 0.0839 -0.3944 -0.0245 -0.0039 -0.0171 0.4995 0.0638 -0.0020 -0.1673 -0.1334 -0.0154 -0.4131 0.4060 0.0908 0.0529 0.1289 -0.1297 -0.1680 0.2564 0.0822 -0.0448 72. (0.00009) RY*( 7) C 3 s( 12.30%)p 4.09( 50.27%)d 3.04( 37.42%) 73. (0.00004) RY*( 8) C 3 s( 18.03%)p 0.63( 11.43%)d 3.91( 70.54%) 74. (0.00002) RY*( 9) C 3 s( 15.47%)p 2.94( 45.49%)d 2.52( 39.04%) 75. (0.00000) RY*(10) C 3 s( 99.55%)p 0.00( 0.11%)d 0.00( 0.34%) 76. (0.00000) RY*(11) C 3 s( 3.23%)p21.55( 69.69%)d 8.37( 27.08%) 77. (0.00000) RY*(12) C 3 s( 0.25%)p99.99( 94.27%)d22.10( 5.48%) 78. (0.00000) RY*(13) C 3 s( 46.49%)p 0.61( 28.55%)d 0.54( 24.96%) 79. (0.00000) RY*(14) C 3 s( 1.57%)p 5.16( 8.11%)d57.42( 90.32%) 80. (0.00000) RY*(15) C 3 s( 0.30%)p16.86( 5.11%)d99.99( 94.59%) 81. (0.00000) RY*(16) C 3 s( 0.87%)p16.65( 14.51%)d97.09( 84.62%) 82. (0.00000) RY*(17) C 3 s( 26.97%)p 2.24( 60.28%)d 0.47( 12.74%) 83. (0.00000) RY*(18) C 3 s( 0.20%)p11.99( 2.38%)d99.99( 97.42%) 84. (0.00001) RY*(19) C 3 s( 0.07%)p99.99( 8.09%)d99.99( 91.84%) 85. (0.00001) RY*(20) C 3 s( 4.08%)p 4.75( 19.40%)d18.75( 76.52%) 86. (0.00000) RY*(21) C 3 s( 0.13%)p99.99( 95.85%)d31.08( 4.02%) 87. (0.00000) RY*(22) C 3 s( 6.13%)p 0.78( 4.77%)d14.54( 89.10%) 88. (0.00033) RY*( 1) H 4 s( 87.81%)p 0.14( 12.19%) -0.0054 0.9370 -0.0096 -0.0033 0.3372 -0.0903 89. (0.00012) RY*( 2) H 4 s( 2.80%)p34.73( 97.20%) -0.0004 0.0085 0.1671 0.9774 -0.0421 -0.1224 90. (0.00012) RY*( 3) H 4 s( 32.87%)p 2.04( 67.13%) 0.0013 -0.0278 0.5726 0.0108 0.2982 0.7631 91. (0.00005) RY*( 4) H 4 s( 57.86%)p 0.73( 42.14%) 92. (0.00001) RY*( 5) H 4 s( 18.69%)p 4.35( 81.31%) 93. (0.00040) RY*( 1) H 5 s( 93.45%)p 0.07( 6.55%) -0.0040 0.9667 -0.0019 0.2416 0.0389 0.0753 94. (0.00011) RY*( 2) H 5 s( 29.74%)p 2.36( 70.26%) 0.0006 -0.0296 0.5445 -0.0086 0.8381 -0.0129 95. (0.00011) RY*( 3) H 5 s( 12.60%)p 6.94( 87.40%) 0.0006 -0.0103 0.3548 -0.1971 -0.2192 0.8872 96. (0.00005) RY*( 4) H 5 s( 48.63%)p 1.06( 51.37%) 97. (0.00003) RY*( 5) H 5 s( 15.61%)p 5.41( 84.39%) 98. (0.00066) RY*( 1) H 6 s( 97.94%)p 0.02( 2.06%) -0.0024 0.9896 -0.0042 -0.1268 -0.0055 0.0671 99. (0.00015) RY*( 2) H 6 s( 9.10%)p 9.99( 90.90%) -0.0049 0.0621 0.2951 0.5498 0.7522 0.2024 100. (0.00011) RY*( 3) H 6 s( 0.36%)p99.99( 99.64%) -0.0014 0.0484 0.0351 0.6445 -0.6114 0.4553 101. (0.00007) RY*( 4) H 6 s( 76.76%)p 0.30( 23.24%) 102. (0.00004) RY*( 5) H 6 s( 15.87%)p 5.30( 84.13%) 103. (0.00442) RY*( 1) C 7 s( 2.34%)p37.09( 86.98%)d 4.55( 10.67%) -0.0000 0.0067 0.1460 -0.0453 -0.0065 -0.0039 0.1959 0.0789 0.0474 -0.0197 0.6684 -0.0815 0.0434 -0.0244 0.5867 -0.1496 0.0115 0.0511 0.1300 -0.0108 0.2090 0.0615 0.0698 -0.0141 -0.1524 -0.0301 0.1022 104. (0.00265) RY*( 2) C 7 s( 2.98%)p31.77( 94.76%)d 0.76( 2.25%) 0.0000 0.0143 0.1705 -0.0224 -0.0060 0.0234 0.8815 0.2084 -0.1124 -0.0024 -0.1611 -0.1198 0.0130 -0.0140 -0.2451 -0.1024 0.0529 -0.0333 0.0419 0.0962 0.0331 -0.0432 0.0777 0.0187 -0.0034 -0.0291 0.0147 105. (0.00111) RY*( 3) C 7 s( 36.15%)p 0.64( 23.22%)d 1.12( 40.63%) -0.0000 -0.0043 0.5991 -0.0465 0.0194 -0.0126 -0.0047 -0.2694 -0.0702 0.0124 0.1286 0.2458 0.0706 -0.0192 -0.2670 0.0140 -0.0238 0.4127 0.0694 -0.3408 -0.1038 0.1514 -0.0536 -0.0260 -0.0320 0.2565 0.1044 106. (0.00074) RY*( 4) C 7 s( 43.17%)p 0.60( 26.12%)d 0.71( 30.72%) -0.0000 0.0018 0.4787 -0.4499 -0.0120 -0.0043 -0.1050 -0.1946 0.0046 -0.0052 -0.2680 -0.2292 -0.0759 0.0090 0.2053 0.1986 -0.0199 -0.3928 0.0019 0.2168 0.0238 0.0252 0.1513 0.1159 -0.2250 0.1231 -0.0507 107. (0.00055) RY*( 5) C 7 s( 17.18%)p 2.89( 49.67%)d 1.93( 33.15%) 0.0000 -0.0067 0.3262 -0.2554 0.0123 0.0133 -0.2525 0.6235 0.0044 0.0009 0.0072 0.0771 -0.0373 0.0044 -0.1017 -0.1333 -0.0916 -0.0302 0.2419 -0.0833 0.1719 -0.1631 -0.1451 0.0760 0.3390 -0.2122 -0.1491 108. (0.00039) RY*( 6) C 7 s( 10.31%)p 1.20( 12.34%)d 7.50( 77.35%) -0.0000 -0.0011 0.1338 0.2904 0.0295 -0.0054 -0.0017 -0.0916 0.1088 0.0052 0.0667 0.1574 0.0703 0.0093 -0.1812 0.1526 0.1128 -0.5570 0.0416 -0.4319 0.2255 -0.0056 0.1389 -0.0462 -0.1250 -0.3846 0.1981 109. (0.00028) RY*( 7) C 7 s( 3.64%)p 7.17( 26.10%)d19.30( 70.26%) 0.0000 -0.0079 -0.0710 0.1733 -0.0357 0.0056 -0.0762 0.2293 0.1681 0.0041 -0.2715 0.0135 0.1873 0.0129 0.0646 -0.2225 0.1073 0.1047 0.1051 -0.1707 0.1481 0.1278 0.0767 0.6453 -0.3707 0.2284 0.0370 110. (0.00016) RY*( 8) C 7 s( 22.93%)p 2.25( 51.58%)d 1.11( 25.49%) -0.0000 0.0140 0.2183 0.4260 0.0027 -0.0109 -0.1699 0.0452 -0.0113 -0.0036 -0.1819 -0.6017 -0.0769 -0.0070 0.0849 -0.2537 0.1090 0.0588 0.0965 -0.1407 -0.0284 -0.1648 0.1944 -0.3157 0.1319 0.1707 0.1021 111. (0.00012) RY*( 9) C 7 s( 1.05%)p56.10( 58.96%)d38.05( 39.99%) -0.0000 0.0166 0.0357 0.0869 0.0374 -0.0146 0.0479 -0.0563 -0.0640 -0.0185 -0.3008 0.5154 -0.0906 0.0053 0.2468 -0.3927 -0.0106 -0.1742 0.0255 0.0548 0.2906 -0.0656 -0.1874 -0.3857 -0.1048 0.2672 -0.1039 112. (0.00008) RY*(10) C 7 s( 4.52%)p 7.88( 35.62%)d13.24( 59.86%) 113. (0.00003) RY*(11) C 7 s( 9.33%)p 3.30( 30.77%)d 6.42( 59.90%) 114. (0.00000) RY*(12) C 7 s( 1.44%)p64.61( 93.32%)d 3.62( 5.24%) 115. (0.00001) RY*(13) C 7 s( 0.46%)p99.99( 91.68%)d17.22( 7.87%) 116. (0.00000) RY*(14) C 7 s( 3.12%)p 2.23( 6.96%)d28.85( 89.92%) 117. (0.00000) RY*(15) C 7 s( 98.96%)p 0.00( 0.43%)d 0.01( 0.61%) 118. (0.00001) RY*(16) C 7 s( 0.67%)p99.99( 91.63%)d11.46( 7.70%) 119. (0.00000) RY*(17) C 7 s( 0.50%)p31.01( 15.39%)d99.99( 84.11%) 120. (0.00000) RY*(18) C 7 s( 3.07%)p 3.40( 10.44%)d28.15( 86.49%) 121. (0.00001) RY*(19) C 7 s( 1.97%)p 5.48( 10.78%)d44.40( 87.26%) 122. (0.00000) RY*(20) C 7 s( 21.63%)p 3.06( 66.19%)d 0.56( 12.18%) 123. (0.00000) RY*(21) C 7 s( 12.51%)p 1.14( 14.24%)d 5.86( 73.25%) 124. (0.00001) RY*(22) C 7 s( 2.14%)p 1.47( 3.15%)d44.29( 94.71%) 125. (0.00408) RY*( 1) C 8 s( 4.04%)p22.10( 89.19%)d 1.68( 6.77%) 0.0000 0.0004 0.2004 0.0137 -0.0006 -0.0098 0.7980 -0.0093 0.0070 -0.0193 0.3517 -0.0635 0.0274 -0.0190 0.3447 -0.0818 0.0131 0.0282 -0.0089 -0.0553 -0.0155 -0.0118 -0.1148 -0.0649 0.1537 0.0616 -0.1365 126. (0.00133) RY*( 2) C 8 s( 24.14%)p 2.80( 67.66%)d 0.34( 8.21%) 0.0000 0.0037 0.4906 -0.0219 0.0149 0.0247 0.2609 0.0092 -0.1122 -0.0028 -0.7378 -0.0378 0.0432 -0.0237 -0.1083 0.0331 0.1847 -0.0693 -0.0989 0.1992 -0.0487 -0.0931 0.0808 -0.0750 -0.0006 -0.0522 -0.0434 127. (0.00080) RY*( 3) C 8 s( 6.25%)p13.60( 84.95%)d 1.41( 8.81%) 0.0000 0.0054 0.2497 -0.0055 0.0079 0.0106 0.1009 -0.0611 -0.1201 -0.0182 0.3879 0.0264 0.1973 -0.0019 -0.7742 -0.0774 0.1587 0.1551 0.0140 0.0143 -0.1190 -0.1571 0.0127 0.0967 0.0325 -0.0856 0.0829 128. (0.00019) RY*( 4) C 8 s( 21.55%)p 2.01( 43.25%)d 1.63( 35.20%) 0.0000 0.0040 -0.1681 0.4325 -0.0141 0.0205 0.3488 0.1623 0.0601 -0.0158 -0.1786 -0.0067 -0.1754 -0.0090 -0.2700 0.3331 -0.1831 0.0615 0.0346 -0.3494 0.1942 0.1821 0.0790 0.2654 -0.2458 0.0647 0.1124 129. (0.00016) RY*( 5) C 8 s( 17.25%)p 2.51( 43.35%)d 2.28( 39.40%) -0.0000 0.0035 -0.0540 0.4108 0.0272 -0.0063 0.0710 -0.4396 -0.0385 0.0046 0.0138 0.2828 -0.0218 -0.0026 0.1263 -0.3679 0.0418 -0.2871 0.0912 0.1956 0.0287 -0.1580 0.0298 0.2508 -0.2808 -0.2845 0.1249 130. (0.00012) RY*( 6) C 8 s( 10.61%)p 2.01( 21.32%)d 6.41( 68.07%) 0.0000 0.0064 -0.0476 0.3208 0.0298 0.0095 -0.0285 -0.3723 0.0498 -0.0058 -0.0730 0.1317 0.0288 -0.0092 -0.2134 0.0339 -0.0296 -0.2748 0.0784 -0.1916 0.0327 0.2164 -0.1386 -0.5394 0.4266 0.1278 -0.0765 131. (0.00009) RY*( 7) C 8 s( 6.83%)p10.74( 73.37%)d 2.90( 19.80%) 132. (0.00004) RY*( 8) C 8 s( 18.70%)p 1.39( 25.97%)d 2.96( 55.33%) 133. (0.00002) RY*( 9) C 8 s( 13.07%)p 4.09( 53.45%)d 2.56( 33.48%) 134. (0.00000) RY*(10) C 8 s( 4.08%)p22.81( 93.14%)d 0.68( 2.77%) 135. (0.00001) RY*(11) C 8 s( 30.49%)p 1.29( 39.44%)d 0.99( 30.07%) 136. (0.00000) RY*(12) C 8 s( 9.18%)p 9.62( 88.30%)d 0.27( 2.52%) 137. (0.00000) RY*(13) C 8 s( 2.78%)p13.71( 38.11%)d21.27( 59.11%) 138. (0.00000) RY*(14) C 8 s( 0.82%)p 1.84( 1.50%)d99.99( 97.69%) 139. (0.00000) RY*(15) C 8 s( 99.49%)p 0.00( 0.41%)d 0.00( 0.10%) 140. (0.00000) RY*(16) C 8 s( 0.86%)p 9.85( 8.46%)d99.99( 90.68%) 141. (0.00000) RY*(17) C 8 s( 5.78%)p 1.85( 10.69%)d14.46( 83.54%) 142. (0.00000) RY*(18) C 8 s( 0.48%)p 7.16( 3.42%)d99.99( 96.10%) 143. (0.00000) RY*(19) C 8 s( 3.58%)p25.95( 92.88%)d 0.99( 3.54%) 144. (0.00000) RY*(20) C 8 s( 16.26%)p 0.54( 8.73%)d 4.61( 75.01%) 145. (0.00000) RY*(21) C 8 s( 1.74%)p 5.70( 9.91%)d50.84( 88.35%) 146. (0.00000) RY*(22) C 8 s( 1.95%)p 1.58( 3.09%)d48.57( 94.95%) 147. (0.00062) RY*( 1) H 9 s( 92.95%)p 0.08( 7.05%) -0.0039 0.9641 -0.0011 -0.2028 -0.0301 0.1688 148. (0.00012) RY*( 2) H 9 s( 1.81%)p54.38( 98.19%) 0.0000 -0.0274 0.1316 -0.6189 0.6089 -0.4777 149. (0.00010) RY*( 3) H 9 s( 40.09%)p 1.49( 59.91%) 150. (0.00005) RY*( 4) H 9 s( 53.49%)p 0.87( 46.51%) 151. (0.00003) RY*( 5) H 9 s( 11.69%)p 7.55( 88.31%) 152. (0.00067) RY*( 1) H 10 s( 90.36%)p 0.11( 9.64%) -0.0039 0.9506 -0.0011 -0.2411 0.1836 0.0673 153. (0.00011) RY*( 2) H 10 s( 0.44%)p99.99( 99.56%) 0.0001 0.0517 -0.0418 0.7281 0.6821 0.0169 154. (0.00011) RY*( 3) H 10 s( 15.86%)p 5.31( 84.14%) 0.0056 -0.0860 0.3888 -0.0439 0.0547 0.9146 155. (0.00005) RY*( 4) H 10 s( 76.76%)p 0.30( 23.24%) 156. (0.00001) RY*( 5) H 10 s( 16.61%)p 5.02( 83.39%) 157. (0.00072) RY*( 1) H 11 s( 98.31%)p 0.02( 1.69%) -0.0033 0.9915 -0.0023 0.0633 0.0724 0.0876 158. (0.00015) RY*( 2) H 11 s( 3.14%)p30.85( 96.86%) -0.0018 0.0125 0.1767 -0.9002 0.2188 0.3322 159. (0.00012) RY*( 3) H 11 s( 1.56%)p63.14( 98.44%) 0.0007 0.0074 0.1246 0.0357 -0.8140 0.5662 160. (0.00007) RY*( 4) H 11 s( 66.85%)p 0.50( 33.15%) 161. (0.00005) RY*( 5) H 11 s( 30.17%)p 2.32( 69.83%) 162. (0.00036) RY*( 1) H 12 s( 95.90%)p 0.04( 4.10%) -0.0043 0.9793 -0.0011 0.0576 -0.0160 -0.1936 163. (0.00014) RY*( 2) H 12 s( 70.45%)p 0.42( 29.55%) 0.0083 -0.0139 0.8392 0.3059 0.4489 -0.0212 164. (0.00006) RY*( 3) H 12 s( 7.86%)p11.72( 92.14%) 165. (0.00005) RY*( 4) H 12 s( 22.03%)p 3.54( 77.97%) 166. (0.00005) RY*( 5) H 12 s( 3.82%)p25.21( 96.18%) 167. (0.00077) RY*( 1) H 13 s( 95.54%)p 0.05( 4.46%) -0.0053 0.9774 0.0003 0.0900 -0.0253 -0.1894 168. (0.00015) RY*( 2) H 13 s( 19.32%)p 4.18( 80.68%) 0.0003 -0.0174 0.4392 -0.2298 0.8124 -0.3067 169. (0.00008) RY*( 3) H 13 s( 39.12%)p 1.56( 60.88%) 170. (0.00009) RY*( 4) H 13 s( 41.34%)p 1.42( 58.66%) 171. (0.00004) RY*( 5) H 13 s( 4.72%)p20.19( 95.28%) 172. (0.00028) RY*( 1) H 14 s( 92.36%)p 0.08( 7.64%) -0.0053 0.9610 -0.0119 -0.1583 -0.2261 0.0140 173. (0.00013) RY*( 2) H 14 s( 3.10%)p31.29( 96.90%) -0.0044 -0.0197 0.1748 0.7386 -0.5936 0.2669 174. (0.00011) RY*( 3) H 14 s( 37.14%)p 1.69( 62.86%) 0.0031 -0.0277 0.6088 -0.3133 0.1138 0.7193 175. (0.00007) RY*( 4) H 14 s( 46.18%)p 1.17( 53.82%) 176. (0.00002) RY*( 5) H 14 s( 21.25%)p 3.71( 78.75%) 177. (0.00050) RY*( 1) H 15 s( 96.09%)p 0.04( 3.91%) -0.0043 0.9803 -0.0032 0.0352 -0.0702 0.1813 178. (0.00012) RY*( 2) H 15 s( 10.79%)p 8.27( 89.21%) 0.0005 -0.0880 0.3165 0.2820 -0.8980 0.0791 179. (0.00010) RY*( 3) H 15 s( 0.15%)p99.99( 99.85%) -0.0026 0.0184 0.0336 -0.9552 -0.2922 -0.0263 180. (0.00007) RY*( 4) H 15 s( 74.11%)p 0.35( 25.89%) 181. (0.00003) RY*( 5) H 15 s( 18.89%)p 4.29( 81.11%) 182. (0.00047) RY*( 1) H 16 s( 87.76%)p 0.14( 12.24%) -0.0039 0.9367 0.0092 0.0772 -0.2348 0.2476 183. (0.00014) RY*( 2) H 16 s( 11.17%)p 7.95( 88.83%) -0.0000 0.2566 -0.2141 0.2684 0.8777 -0.2142 184. (0.00010) RY*( 3) H 16 s( 12.16%)p 7.22( 87.84%) 185. (0.00007) RY*( 4) H 16 s( 73.25%)p 0.37( 26.75%) 186. (0.00002) RY*( 5) H 16 s( 15.69%)p 5.37( 84.31%) 187. (0.01983) BD*( 1) C 1 - C 2 ( 52.55%) 0.7249* C 1 s( 24.82%)p 3.02( 75.03%)d 0.01( 0.15%) 0.0019 0.4981 -0.0001 -0.0110 -0.0003 0.0351 0.0150 -0.0053 -0.0019 -0.7118 -0.0069 0.0174 0.0026 0.4916 -0.0021 -0.0065 -0.0002 -0.0136 0.0049 0.0076 -0.0039 -0.0332 0.0048 -0.0105 0.0004 -0.0047 0.0008 ( 47.45%) -0.6888* C 2 s( 16.97%)p 4.88( 82.83%)d 0.01( 0.20%) 0.0002 0.4118 0.0039 -0.0067 -0.0011 -0.1766 0.0187 -0.0045 -0.0016 0.7358 0.0018 -0.0053 -0.0045 -0.5052 -0.0066 0.0022 0.0006 0.0195 -0.0083 -0.0139 0.0038 -0.0310 0.0039 -0.0177 -0.0016 -0.0055 0.0041 188. (0.00591) BD*( 1) C 1 - H 14 ( 37.97%) 0.6162* C 1 s( 28.84%)p 2.46( 71.05%)d 0.00( 0.11%) -0.0002 -0.5371 -0.0000 -0.0016 0.0001 -0.4531 -0.0112 -0.0007 0.0007 -0.6276 0.0165 -0.0048 -0.0011 -0.3326 -0.0143 -0.0010 0.0000 -0.0208 -0.0026 -0.0187 0.0029 -0.0130 -0.0041 0.0050 0.0027 0.0068 0.0032 ( 62.03%) -0.7876* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0005 0.0000 0.0063 0.0172 0.0043 189. (0.00570) BD*( 1) C 1 - H 15 ( 38.17%) 0.6178* C 1 s( 26.77%)p 2.73( 73.13%)d 0.00( 0.11%) -0.0000 0.5174 -0.0032 0.0030 -0.0000 0.2281 0.0105 0.0005 0.0003 -0.1820 -0.0207 -0.0006 0.0006 -0.8034 0.0115 -0.0028 -0.0020 -0.0087 0.0028 -0.0161 -0.0007 0.0150 0.0006 -0.0032 0.0030 0.0206 0.0063 ( 61.83%) -0.7863* H 15 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0012 0.0000 -0.0035 0.0010 0.0182 190. (0.00966) BD*( 1) C 1 - H 16 ( 36.99%) 0.6082* C 1 s( 19.43%)p 4.14( 80.46%)d 0.01( 0.11%) -0.0007 0.4407 0.0039 0.0042 0.0003 -0.8601 -0.0071 -0.0046 0.0005 0.2533 -0.0127 0.0010 0.0003 -0.0177 0.0080 -0.0007 -0.0004 -0.0006 -0.0051 -0.0120 0.0028 0.0001 0.0031 0.0248 0.0031 -0.0172 -0.0001 ( 63.01%) -0.7938* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0000 0.0180 -0.0057 0.0004 191. (0.01464) BD*( 1) C 2 - C 3 ( 46.08%) 0.6788* C 2 s( 30.96%)p 2.23( 68.99%)d 0.00( 0.05%) -0.0000 -0.5563 0.0085 0.0029 -0.0006 0.3404 -0.0217 -0.0040 -0.0031 0.6543 -0.0035 -0.0042 -0.0012 0.3803 0.0271 -0.0056 -0.0002 -0.0050 -0.0044 -0.0071 -0.0018 -0.0181 -0.0015 0.0087 0.0024 -0.0005 0.0012 ( 53.92%) -0.7343* C 3 s( 28.41%)p 2.52( 71.47%)d 0.00( 0.12%) -0.0003 -0.5326 -0.0194 0.0003 -0.0000 -0.3742 0.0015 0.0085 0.0015 -0.6593 0.0145 0.0154 0.0017 -0.3732 0.0131 0.0069 -0.0004 -0.0192 -0.0013 -0.0129 0.0007 -0.0207 0.0003 0.0124 0.0004 0.0081 -0.0005 192. (0.02402) BD*( 1) C 2 - C 7 ( 49.75%) 0.7053* C 2 s( 29.44%)p 2.39( 70.40%)d 0.01( 0.15%) -0.0003 -0.5423 0.0184 -0.0030 0.0004 -0.8311 0.0192 0.0076 -0.0005 0.0319 -0.0092 0.0021 0.0039 -0.1047 0.0283 -0.0024 0.0004 -0.0099 0.0031 0.0005 -0.0019 0.0050 -0.0027 -0.0294 -0.0055 0.0219 -0.0010 ( 50.25%) -0.7089* C 7 s( 36.72%)p 1.72( 63.17%)d 0.00( 0.11%) -0.0001 -0.6059 0.0022 0.0046 -0.0001 0.7458 -0.0016 -0.0125 0.0005 0.2629 -0.0036 0.0001 0.0029 -0.0762 0.0213 -0.0066 0.0003 -0.0090 -0.0025 -0.0087 0.0043 0.0009 0.0000 -0.0255 -0.0005 0.0163 0.0003 193. (0.02212) BD*( 1) C 2 - H 13 ( 36.99%) 0.6082* C 2 s( 22.59%)p 3.42( 77.29%)d 0.01( 0.11%) 0.0004 -0.4748 -0.0215 -0.0059 -0.0005 0.3983 -0.0002 0.0052 0.0032 -0.1653 -0.0193 -0.0025 -0.0010 -0.7655 -0.0209 -0.0111 -0.0044 0.0093 0.0014 0.0124 0.0053 -0.0188 0.0015 -0.0008 -0.0004 -0.0224 -0.0018 ( 63.01%) -0.7938* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0003 -0.0064 0.0051 0.0168 194. (0.00463) BD*( 1) C 3 - H 4 ( 38.17%) 0.6178* C 3 s( 23.59%)p 3.24( 76.30%)d 0.00( 0.11%) -0.0001 0.4856 -0.0050 0.0016 0.0002 0.0913 0.0129 0.0021 0.0004 -0.7188 0.0057 -0.0063 -0.0000 0.4873 0.0163 0.0033 0.0009 -0.0065 -0.0004 0.0105 -0.0042 -0.0255 -0.0030 -0.0156 -0.0013 0.0055 -0.0026 ( 61.83%) -0.7863* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0001 0.0002 0.0001 0.0137 -0.0073 195. (0.00415) BD*( 1) C 3 - H 5 ( 38.18%) 0.6179* C 3 s( 23.76%)p 3.20( 76.13%)d 0.00( 0.11%) -0.0001 0.4874 -0.0040 0.0007 0.0001 -0.8529 -0.0050 -0.0058 -0.0007 0.1502 0.0209 0.0003 0.0001 -0.1041 0.0067 -0.0023 -0.0004 -0.0168 0.0021 0.0046 0.0002 0.0028 -0.0034 0.0199 0.0053 -0.0182 0.0012 ( 61.82%) -0.7862* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0002 0.0002 0.0151 -0.0006 0.0025 196. (0.00561) BD*( 1) C 3 - H 6 ( 39.09%) 0.6252* C 3 s( 24.23%)p 3.12( 75.65%)d 0.00( 0.11%) -0.0000 0.4922 -0.0063 -0.0020 -0.0003 0.3497 0.0174 -0.0021 -0.0001 -0.1526 0.0195 -0.0001 0.0001 -0.7812 0.0021 -0.0005 -0.0008 0.0032 -0.0056 -0.0260 0.0015 0.0022 0.0031 0.0071 -0.0010 0.0181 0.0048 ( 60.91%) -0.7805* H 6 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0009 0.0002 -0.0039 0.0051 0.0154 197. (0.01112) BD*( 1) C 7 - C 8 ( 49.11%) 0.7008* C 7 s( 35.14%)p 1.84( 64.78%)d 0.00( 0.09%) -0.0000 0.5926 -0.0126 -0.0057 0.0004 0.5328 -0.0294 -0.0048 -0.0025 -0.2974 -0.0061 0.0040 -0.0012 -0.5238 -0.0102 0.0092 -0.0003 -0.0124 -0.0008 -0.0182 -0.0037 0.0146 -0.0024 0.0077 -0.0018 0.0084 -0.0020 ( 50.89%) -0.7134* C 8 s( 30.09%)p 2.32( 69.76%)d 0.01( 0.15%) 0.0002 0.5477 0.0305 0.0005 -0.0003 -0.5920 0.0158 0.0087 0.0001 0.3558 -0.0142 -0.0047 0.0005 0.4687 -0.0162 -0.0086 -0.0017 -0.0205 -0.0002 -0.0280 -0.0015 0.0149 0.0011 0.0097 0.0009 0.0049 -0.0017 198. (0.01662) BD*( 1) C 7 - H 12 ( 38.33%) 0.6191* C 7 s( 27.44%)p 2.64( 72.46%)d 0.00( 0.10%) 0.0004 -0.5236 -0.0133 -0.0098 0.0004 -0.2993 0.0006 -0.0048 -0.0015 -0.5288 -0.0164 -0.0041 -0.0005 -0.5957 -0.0133 -0.0067 -0.0010 -0.0112 -0.0014 -0.0127 -0.0033 -0.0225 -0.0013 0.0129 -0.0001 -0.0038 -0.0040 ( 61.67%) -0.7853* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0002 0.0069 0.0140 0.0160 199. (0.00616) BD*( 1) C 8 - H 9 ( 36.90%) 0.6074* C 8 s( 23.47%)p 3.26( 76.42%)d 0.00( 0.11%) 0.0002 -0.4844 0.0083 -0.0012 -0.0002 -0.5739 -0.0007 -0.0043 0.0001 -0.5926 -0.0194 -0.0016 -0.0011 0.2882 -0.0128 0.0034 0.0007 -0.0241 -0.0027 0.0066 0.0005 0.0063 0.0040 0.0084 -0.0026 0.0195 -0.0013 ( 63.10%) -0.7944* H 9 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0002 0.0121 0.0089 -0.0044 200. (0.00404) BD*( 1) C 8 - H 10 ( 36.41%) 0.6034* C 8 s( 20.86%)p 3.79( 78.99%)d 0.01( 0.15%) 0.0002 -0.4566 0.0088 -0.0002 0.0003 -0.4604 0.0053 -0.0024 0.0005 0.5801 -0.0022 0.0042 0.0003 -0.4909 -0.0190 -0.0009 0.0001 0.0133 0.0006 -0.0148 -0.0029 0.0282 -0.0003 0.0038 0.0007 -0.0163 0.0054 ( 63.59%) -0.7975* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0001 -0.0001 0.0102 -0.0110 0.0073 201. (0.00764) BD*( 1) C 8 - H 11 ( 37.62%) 0.6134* C 8 s( 25.67%)p 2.89( 74.23%)d 0.00( 0.10%) -0.0001 0.5066 -0.0099 -0.0017 0.0003 -0.3237 -0.0261 0.0046 -0.0005 -0.4281 -0.0003 -0.0007 0.0002 -0.6734 0.0030 -0.0018 -0.0006 0.0119 0.0012 0.0200 0.0018 0.0189 0.0026 0.0039 -0.0041 0.0032 0.0048 ( 62.38%) -0.7898* H 11 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 0.0002 0.0046 0.0093 0.0118 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 55.7 272.7 -- -- -- 124.3 102.7 8.3 2. BD ( 1) C 1 - H 14 69.8 58.3 65.8 53.0 6.3 -- -- -- 3. BD ( 1) C 1 - H 15 160.6 320.9 158.5 319.7 2.1 -- -- -- 4. BD ( 1) C 1 - H 16 86.1 168.8 90.7 164.5 6.3 -- -- -- 5. BD ( 1) C 2 - C 3 117.5 241.1 119.3 244.2 3.3 64.0 60.0 1.8 6. BD ( 1) C 2 - C 7 88.5 7.6 84.4 358.0 10.5 85.5 199.7 13.5 7. BD ( 1) C 2 - H 13 31.2 150.2 29.2 155.2 3.2 -- -- -- 8. BD ( 1) C 3 - H 4 55.8 277.0 55.1 278.4 1.4 -- -- -- 9. BD ( 1) C 3 - H 5 96.6 170.1 96.5 168.8 1.3 -- -- -- 10. BD ( 1) C 3 - H 6 154.4 335.0 153.5 340.0 2.3 -- -- -- 11. BD ( 1) C 7 - C 8 127.6 329.8 132.1 328.8 4.6 56.2 149.3 3.8 13. BD ( 1) C 8 - H 9 107.0 44.8 108.3 46.7 2.3 -- -- -- 14. BD ( 1) C 8 - H 10 54.2 308.9 55.4 308.1 1.4 -- -- -- 15. BD ( 1) C 8 - H 11 140.5 234.4 140.7 231.1 2.1 -- -- -- 21. LP*( 1) C 7 -- -- 127.4 109.1 -- -- -- -- 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 7 62.57 0.38 0.147 1. BD ( 1) C 1 - C 2 / 67. RY*( 2) C 3 1.04 1.24 0.034 1. BD ( 1) C 1 - C 2 /105. RY*( 3) C 7 0.92 1.88 0.040 1. BD ( 1) C 1 - C 2 /187. BD*( 1) C 1 - C 2 0.76 0.75 0.023 1. BD ( 1) C 1 - C 2 /190. BD*( 1) C 1 - H 16 1.18 0.93 0.032 1. BD ( 1) C 1 - C 2 /192. BD*( 1) C 2 - C 7 1.07 0.99 0.031 1. BD ( 1) C 1 - C 2 /193. BD*( 1) C 2 - H 13 0.56 0.93 0.022 1. BD ( 1) C 1 - C 2 /194. BD*( 1) C 3 - H 4 1.73 0.95 0.039 1. BD ( 1) C 1 - C 2 /197. BD*( 1) C 7 - C 8 0.77 0.95 0.026 2. BD ( 1) C 1 - H 14 / 21. LP*( 1) C 7 8.77 0.39 0.060 2. BD ( 1) C 1 - H 14 /191. BD*( 1) C 2 - C 3 1.24 0.93 0.030 3. BD ( 1) C 1 - H 15 / 21. LP*( 1) C 7 2.14 0.38 0.029 3. BD ( 1) C 1 - H 15 /193. BD*( 1) C 2 - H 13 1.05 0.93 0.028 4. BD ( 1) C 1 - H 16 / 21. LP*( 1) C 7 2.97 0.35 0.032 4. BD ( 1) C 1 - H 16 /187. BD*( 1) C 1 - C 2 0.69 0.72 0.020 4. BD ( 1) C 1 - H 16 /192. BD*( 1) C 2 - C 7 0.72 0.96 0.024 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 0.79 1.38 0.030 5. BD ( 1) C 2 - C 3 /103. RY*( 1) C 7 1.15 1.64 0.039 5. BD ( 1) C 2 - C 3 /104. RY*( 2) C 7 0.73 1.34 0.028 5. BD ( 1) C 2 - C 3 /187. BD*( 1) C 1 - C 2 0.53 0.85 0.019 5. BD ( 1) C 2 - C 3 /188. BD*( 1) C 1 - H 14 0.95 1.03 0.028 5. BD ( 1) C 2 - C 3 /192. BD*( 1) C 2 - C 7 1.85 1.10 0.040 5. BD ( 1) C 2 - C 3 /193. BD*( 1) C 2 - H 13 0.67 1.03 0.023 5. BD ( 1) C 2 - C 3 /198. BD*( 1) C 7 - H 12 2.17 1.04 0.042 6. BD ( 1) C 2 - C 7 / 21. LP*( 1) C 7 4.15 0.59 0.050 6. BD ( 1) C 2 - C 7 / 22. RY*( 1) C 1 0.76 1.62 0.031 6. BD ( 1) C 2 - C 7 / 66. RY*( 1) C 3 0.62 1.58 0.028 6. BD ( 1) C 2 - C 7 /125. RY*( 1) C 8 1.16 1.53 0.038 6. BD ( 1) C 2 - C 7 /126. RY*( 2) C 8 0.85 1.92 0.036 6. BD ( 1) C 2 - C 7 /187. BD*( 1) C 1 - C 2 0.56 0.95 0.021 6. BD ( 1) C 2 - C 7 /190. BD*( 1) C 1 - H 16 1.56 1.13 0.038 6. BD ( 1) C 2 - C 7 /191. BD*( 1) C 2 - C 3 1.87 1.13 0.041 6. BD ( 1) C 2 - C 7 /193. BD*( 1) C 2 - H 13 0.95 1.14 0.029 6. BD ( 1) C 2 - C 7 /195. BD*( 1) C 3 - H 5 0.69 1.17 0.025 6. BD ( 1) C 2 - C 7 /197. BD*( 1) C 7 - C 8 0.91 1.16 0.029 6. BD ( 1) C 2 - C 7 /199. BD*( 1) C 8 - H 9 1.02 1.12 0.030 7. BD ( 1) C 2 - H 13 / 21. LP*( 1) C 7 0.69 0.37 0.016 7. BD ( 1) C 2 - H 13 / 66. RY*( 1) C 3 0.77 1.35 0.029 7. BD ( 1) C 2 - H 13 /103. RY*( 1) C 7 1.02 1.52 0.036 7. BD ( 1) C 2 - H 13 /104. RY*( 2) C 7 0.58 1.22 0.024 7. BD ( 1) C 2 - H 13 /189. BD*( 1) C 1 - H 15 1.52 0.92 0.034 7. BD ( 1) C 2 - H 13 /196. BD*( 1) C 3 - H 6 2.31 0.93 0.042 7. BD ( 1) C 2 - H 13 /197. BD*( 1) C 7 - C 8 4.90 0.93 0.061 7. BD ( 1) C 2 - H 13 /198. BD*( 1) C 7 - H 12 0.76 0.92 0.024 8. BD ( 1) C 3 - H 4 /187. BD*( 1) C 1 - C 2 4.46 0.70 0.050 9. BD ( 1) C 3 - H 5 /192. BD*( 1) C 2 - C 7 4.54 0.94 0.059 10. BD ( 1) C 3 - H 6 / 45. RY*( 2) C 2 0.51 1.58 0.025 10. BD ( 1) C 3 - H 6 /193. BD*( 1) C 2 - H 13 3.30 0.89 0.048 11. BD ( 1) C 7 - C 8 / 44. RY*( 1) C 2 2.74 1.69 0.061 11. BD ( 1) C 7 - C 8 / 45. RY*( 2) C 2 0.69 1.81 0.032 11. BD ( 1) C 7 - C 8 /192. BD*( 1) C 2 - C 7 1.12 1.18 0.033 11. BD ( 1) C 7 - C 8 /193. BD*( 1) C 2 - H 13 1.65 1.12 0.038 11. BD ( 1) C 7 - C 8 /199. BD*( 1) C 8 - H 9 0.61 1.11 0.023 12. BD ( 1) C 7 - H 12 / 44. RY*( 1) C 2 1.26 1.53 0.039 12. BD ( 1) C 7 - H 12 / 45. RY*( 2) C 2 1.04 1.66 0.037 12. BD ( 1) C 7 - H 12 /125. RY*( 1) C 8 1.49 1.36 0.040 12. BD ( 1) C 7 - H 12 /191. BD*( 1) C 2 - C 3 4.69 0.96 0.060 12. BD ( 1) C 7 - H 12 /193. BD*( 1) C 2 - H 13 1.08 0.97 0.029 12. BD ( 1) C 7 - H 12 /201. BD*( 1) C 8 - H 11 2.78 0.97 0.046 13. BD ( 1) C 8 - H 9 / 21. LP*( 1) C 7 4.05 0.37 0.039 13. BD ( 1) C 8 - H 9 /103. RY*( 1) C 7 0.66 1.52 0.029 13. BD ( 1) C 8 - H 9 /192. BD*( 1) C 2 - C 7 3.81 0.98 0.055 14. BD ( 1) C 8 - H 10 / 21. LP*( 1) C 7 20.30 0.36 0.084 14. BD ( 1) C 8 - H 10 /192. BD*( 1) C 2 - C 7 0.90 0.97 0.027 15. BD ( 1) C 8 - H 11 /104. RY*( 2) C 7 0.75 1.23 0.027 15. BD ( 1) C 8 - H 11 /198. BD*( 1) C 7 - H 12 3.91 0.93 0.054 16. CR ( 1) C 1 / 21. LP*( 1) C 7 0.81 9.93 0.092 16. CR ( 1) C 1 /172. RY*( 1) H 14 0.73 11.31 0.081 16. CR ( 1) C 1 /177. RY*( 1) H 15 0.67 11.12 0.077 16. CR ( 1) C 1 /182. RY*( 1) H 16 0.70 11.37 0.079 16. CR ( 1) C 1 /187. BD*( 1) C 1 - C 2 0.69 10.29 0.075 16. CR ( 1) C 1 /190. BD*( 1) C 1 - H 16 0.58 10.47 0.070 17. CR ( 1) C 2 / 21. LP*( 1) C 7 0.76 9.93 0.089 17. CR ( 1) C 2 / 68. RY*( 3) C 3 0.51 11.80 0.070 17. CR ( 1) C 2 /104. RY*( 2) C 7 1.43 10.79 0.111 17. CR ( 1) C 2 /197. BD*( 1) C 7 - C 8 0.83 10.50 0.084 18. CR ( 1) C 3 / 45. RY*( 2) C 2 0.58 11.10 0.071 18. CR ( 1) C 3 / 88. RY*( 1) H 4 0.58 11.27 0.072 18. CR ( 1) C 3 / 93. RY*( 1) H 5 0.57 11.11 0.071 19. CR ( 1) C 7 / 45. RY*( 2) C 2 2.30 11.23 0.143 19. CR ( 1) C 7 /126. RY*( 2) C 8 0.67 11.32 0.078 19. CR ( 1) C 7 /162. RY*( 1) H 12 0.55 11.40 0.070 19. CR ( 1) C 7 /191. BD*( 1) C 2 - C 3 0.70 10.53 0.077 20. CR ( 1) C 8 /104. RY*( 2) C 7 1.78 10.75 0.124 20. CR ( 1) C 8 /147. RY*( 1) H 9 0.54 11.05 0.069 20. CR ( 1) C 8 /152. RY*( 1) H 10 0.60 11.11 0.073 20. CR ( 1) C 8 /192. BD*( 1) C 2 - C 7 0.66 10.51 0.075 21. LP*( 1) C 7 /105. RY*( 3) C 7 0.74 1.50 0.060 21. LP*( 1) C 7 /187. BD*( 1) C 1 - C 2 1.76 0.36 0.045 21. LP*( 1) C 7 /190. BD*( 1) C 1 - H 16 2.13 0.54 0.061 21. LP*( 1) C 7 /191. BD*( 1) C 2 - C 3 0.86 0.54 0.038 21. LP*( 1) C 7 /192. BD*( 1) C 2 - C 7 2.22 0.61 0.065 21. LP*( 1) C 7 /193. BD*( 1) C 2 - H 13 0.63 0.55 0.033 21. LP*( 1) C 7 /199. BD*( 1) C 8 - H 9 1.05 0.53 0.043 21. LP*( 1) C 7 /200. BD*( 1) C 8 - H 10 2.18 0.51 0.060 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11) 1. BD ( 1) C 1 - C 2 1.74325 -0.71831 21(v),194(v),190(g),192(g) 67(v),105(v),197(v),187(g) 193(g) 2. BD ( 1) C 1 - H 14 1.97586 -0.72641 21(r),191(v) 3. BD ( 1) C 1 - H 15 1.99417 -0.71978 21(r),193(v) 4. BD ( 1) C 1 - H 16 1.92286 -0.68892 21(r),192(v),187(g) 5. BD ( 1) C 2 - C 3 1.97828 -0.82240 198(v),192(g),103(v),188(v) 23(v),104(v),193(g),187(g) 6. BD ( 1) C 2 - C 7 1.98393 -0.92616 21(g),191(g),190(v),125(v) 199(v),193(g),197(g),126(v) 22(v),195(v),66(v),187(g) 7. BD ( 1) C 2 - H 13 1.95654 -0.70200 197(v),196(v),189(v),103(v) 21(v),66(v),198(v),104(v) 8. BD ( 1) C 3 - H 4 1.97525 -0.66892 187(v) 9. BD ( 1) C 3 - H 5 1.98410 -0.66905 192(v) 10. BD ( 1) C 3 - H 6 1.98636 -0.67841 193(v),45(v) 11. BD ( 1) C 7 - C 8 1.98960 -0.90750 44(v),193(v),192(g),45(v) 199(g) 12. BD ( 1) C 7 - H 12 1.97720 -0.75698 191(v),201(v),125(v),44(v) 193(v),45(v) 13. BD ( 1) C 8 - H 9 1.95627 -0.70187 21(v),192(v),103(v) 14. BD ( 1) C 8 - H 10 1.90059 -0.69194 21(v),192(v) 15. BD ( 1) C 8 - H 11 1.98366 -0.71160 198(v),104(v) 16. CR ( 1) C 1 1.99918 -10.26217 21(r),172(v),182(v),187(g) 177(v),190(g) 17. CR ( 1) C 2 1.99908 -10.26547 104(v),21(v),197(v),68(v) 18. CR ( 1) C 3 1.99930 -10.19928 88(v),45(v),93(v),44(v) 19. CR ( 1) C 7 1.99917 -10.32747 45(v),191(v),126(v),162(v) 20. CR ( 1) C 8 1.99922 -10.23104 104(v),192(v),152(v),147(v) 21. LP*( 1) C 7 0.48369 -0.33591 200(v),192(g),190(r),187(v) 199(v),191(v),105(g),193(v) 22. RY*( 1) C 1 0.00189 0.69020 23. RY*( 2) C 1 0.00146 0.55415 24. RY*( 3) C 1 0.00051 1.15574 25. RY*( 4) C 1 0.00035 0.48093 26. RY*( 5) C 1 0.00021 0.99845 27. RY*( 6) C 1 0.00012 0.49895 28. RY*( 7) C 1 0.00009 0.79724 29. RY*( 8) C 1 0.00004 0.71843 30. RY*( 9) C 1 0.00002 1.31857 31. RY*( 10) C 1 0.00003 0.71698 32. RY*( 11) C 1 0.00000 23.07786 33. RY*( 12) C 1 0.00000 2.69157 34. RY*( 13) C 1 0.00000 0.25234 35. RY*( 14) C 1 0.00000 3.09757 36. RY*( 15) C 1 0.00000 1.29270 37. RY*( 16) C 1 0.00000 2.35674 38. RY*( 17) C 1 0.00000 2.45135 39. RY*( 18) C 1 0.00000 3.08969 40. RY*( 19) C 1 0.00000 2.85826 41. RY*( 20) C 1 0.00000 3.15287 42. RY*( 21) C 1 0.00000 1.19217 43. RY*( 22) C 1 0.00000 2.98867 44. RY*( 1) C 2 0.00644 0.77783 45. RY*( 2) C 2 0.00195 0.89840 46. RY*( 3) C 2 0.00118 1.00321 47. RY*( 4) C 2 0.00092 1.22398 48. RY*( 5) C 2 0.00062 1.00479 49. RY*( 6) C 2 0.00044 1.36267 50. RY*( 7) C 2 0.00039 2.09682 51. RY*( 8) C 2 0.00020 2.51360 52. RY*( 9) C 2 0.00012 1.92987 53. RY*( 10) C 2 0.00010 1.40993 54. RY*( 11) C 2 0.00005 2.26417 55. RY*( 12) C 2 0.00005 1.83550 56. RY*( 13) C 2 0.00002 1.77288 57. RY*( 14) C 2 0.00002 1.17905 58. RY*( 15) C 2 0.00000 2.63436 59. RY*( 16) C 2 0.00000 2.61680 60. RY*( 17) C 2 0.00000 22.30131 61. RY*( 18) C 2 0.00000 0.97726 62. RY*( 19) C 2 0.00000 2.31655 63. RY*( 20) C 2 0.00000 2.40572 64. RY*( 21) C 2 0.00000 1.19884 65. RY*( 22) C 2 0.00001 2.84563 66. RY*( 1) C 3 0.00288 0.65168 67. RY*( 2) C 3 0.00244 0.51963 68. RY*( 3) C 3 0.00048 1.53784 69. RY*( 4) C 3 0.00028 0.89946 70. RY*( 5) C 3 0.00018 0.73858 71. RY*( 6) C 3 0.00013 0.65430 72. RY*( 7) C 3 0.00009 0.48191 73. RY*( 8) C 3 0.00004 1.21250 74. RY*( 9) C 3 0.00002 1.86788 75. RY*( 10) C 3 0.00000 22.98842 76. RY*( 11) C 3 0.00000 2.23294 77. RY*( 12) C 3 0.00000 2.62205 78. RY*( 13) C 3 0.00000 0.92756 79. RY*( 14) C 3 0.00000 2.90442 80. RY*( 15) C 3 0.00000 1.22323 81. RY*( 16) C 3 0.00000 2.62508 82. RY*( 17) C 3 0.00000 0.68021 83. RY*( 18) C 3 0.00000 3.22607 84. RY*( 19) C 3 0.00001 1.45566 85. RY*( 20) C 3 0.00001 2.40580 86. RY*( 21) C 3 0.00000 2.07593 87. RY*( 22) C 3 0.00000 2.99424 88. RY*( 1) H 4 0.00033 1.07250 89. RY*( 2) H 4 0.00012 1.81166 90. RY*( 3) H 4 0.00012 1.85659 91. RY*( 4) H 4 0.00005 2.04595 92. RY*( 5) H 4 0.00001 2.09371 93. RY*( 1) H 5 0.00040 0.90839 94. RY*( 2) H 5 0.00011 1.87309 95. RY*( 3) H 5 0.00011 1.79784 96. RY*( 4) H 5 0.00005 2.13899 97. RY*( 5) H 5 0.00003 2.19137 98. RY*( 1) H 6 0.00066 0.64686 99. RY*( 2) H 6 0.00015 1.94102 100. RY*( 3) H 6 0.00011 1.79583 101. RY*( 4) H 6 0.00007 2.28703 102. RY*( 5) H 6 0.00004 2.25168 103. RY*( 1) C 7 0.00442 0.82175 104. RY*( 2) C 7 0.00265 0.52192 105. RY*( 3) C 7 0.00111 1.16505 106. RY*( 4) C 7 0.00074 0.92547 107. RY*( 5) C 7 0.00055 1.28454 108. RY*( 6) C 7 0.00039 1.31352 109. RY*( 7) C 7 0.00028 1.48518 110. RY*( 8) C 7 0.00016 0.75169 111. RY*( 9) C 7 0.00012 1.28288 112. RY*( 10) C 7 0.00008 2.04275 113. RY*( 11) C 7 0.00003 2.05204 114. RY*( 12) C 7 0.00000 2.67221 115. RY*( 13) C 7 0.00001 2.77937 116. RY*( 14) C 7 0.00000 2.29404 117. RY*( 15) C 7 0.00000 22.08701 118. RY*( 16) C 7 0.00001 2.57450 119. RY*( 17) C 7 0.00000 1.73399 120. RY*( 18) C 7 0.00000 2.38172 121. RY*( 19) C 7 0.00001 2.13251 122. RY*( 20) C 7 0.00000 0.60795 123. RY*( 21) C 7 0.00000 1.76169 124. RY*( 22) C 7 0.00001 2.55127 125. RY*( 1) C 8 0.00408 0.60409 126. RY*( 2) C 8 0.00133 0.98989 127. RY*( 3) C 8 0.00080 0.91766 128. RY*( 4) C 8 0.00019 0.77973 129. RY*( 5) C 8 0.00016 0.53378 130. RY*( 6) C 8 0.00012 0.61405 131. RY*( 7) C 8 0.00009 0.38048 132. RY*( 8) C 8 0.00004 1.01004 133. RY*( 9) C 8 0.00002 0.89970 134. RY*( 10) C 8 0.00000 2.65002 135. RY*( 11) C 8 0.00001 1.05090 136. RY*( 12) C 8 0.00000 2.43233 137. RY*( 13) C 8 0.00000 0.97952 138. RY*( 14) C 8 0.00000 3.14926 139. RY*( 15) C 8 0.00000 22.90636 140. RY*( 16) C 8 0.00000 2.97380 141. RY*( 17) C 8 0.00000 1.42114 142. RY*( 18) C 8 0.00000 3.08264 143. RY*( 19) C 8 0.00000 2.44732 144. RY*( 20) C 8 0.00000 2.41231 145. RY*( 21) C 8 0.00000 1.06919 146. RY*( 22) C 8 0.00000 2.77397 147. RY*( 1) H 9 0.00062 0.81891 148. RY*( 2) H 9 0.00012 1.81716 149. RY*( 3) H 9 0.00010 1.97187 150. RY*( 4) H 9 0.00005 1.91585 151. RY*( 5) H 9 0.00003 2.20931 152. RY*( 1) H 10 0.00067 0.88083 153. RY*( 2) H 10 0.00011 1.72432 154. RY*( 3) H 10 0.00011 1.98411 155. RY*( 4) H 10 0.00005 1.95559 156. RY*( 5) H 10 0.00001 1.99779 157. RY*( 1) H 11 0.00072 0.65531 158. RY*( 2) H 11 0.00015 1.95024 159. RY*( 3) H 11 0.00012 1.76542 160. RY*( 4) H 11 0.00007 2.37343 161. RY*( 5) H 11 0.00005 2.10040 162. RY*( 1) H 12 0.00036 1.07633 163. RY*( 2) H 12 0.00014 1.84527 164. RY*( 3) H 12 0.00006 2.18101 165. RY*( 4) H 12 0.00005 1.85671 166. RY*( 5) H 12 0.00005 2.21887 167. RY*( 1) H 13 0.00077 0.77799 168. RY*( 2) H 13 0.00015 1.92002 169. RY*( 3) H 13 0.00008 2.05816 170. RY*( 4) H 13 0.00009 2.15661 171. RY*( 5) H 13 0.00004 2.57108 172. RY*( 1) H 14 0.00028 1.04584 173. RY*( 2) H 14 0.00013 1.84377 174. RY*( 3) H 14 0.00011 1.72041 175. RY*( 4) H 14 0.00007 2.14074 176. RY*( 5) H 14 0.00002 2.00081 177. RY*( 1) H 15 0.00050 0.85918 178. RY*( 2) H 15 0.00012 1.81274 179. RY*( 3) H 15 0.00010 1.82079 180. RY*( 4) H 15 0.00007 2.16764 181. RY*( 5) H 15 0.00003 2.13452 182. RY*( 1) H 16 0.00047 1.11203 183. RY*( 2) H 16 0.00014 1.70023 184. RY*( 3) H 16 0.00010 1.73767 185. RY*( 4) H 16 0.00007 1.97663 186. RY*( 5) H 16 0.00002 2.17445 187. BD*( 1) C 1 - C 2 0.01983 0.02804 188. BD*( 1) C 1 - H 14 0.00591 0.20858 189. BD*( 1) C 1 - H 15 0.00570 0.21307 190. BD*( 1) C 1 - H 16 0.00966 0.20696 191. BD*( 1) C 2 - C 3 0.01464 0.19941 192. BD*( 1) C 2 - C 7 0.02402 0.27463 193. BD*( 1) C 2 - H 13 0.02212 0.21117 194. BD*( 1) C 3 - H 4 0.00463 0.23559 195. BD*( 1) C 3 - H 5 0.00415 0.23902 196. BD*( 1) C 3 - H 6 0.00561 0.23229 197. BD*( 1) C 7 - C 8 0.01112 0.23140 198. BD*( 1) C 7 - H 12 0.01662 0.21494 199. BD*( 1) C 8 - H 9 0.00616 0.19843 200. BD*( 1) C 8 - H 10 0.00404 0.17100 201. BD*( 1) C 8 - H 11 0.00764 0.20983 ------------------------------- Total Lewis 39.30386 ( 98.2596%) Valence non-Lewis 0.64553 ( 1.6138%) Rydberg non-Lewis 0.05062 ( 0.1265%) ------------------------------- 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) isoamyl secondary carbocation\\1,1\C\C,1,1.667748946\C,2,1.51562395 9,1,111.3638238\H,3,1.091591483,2,109.6149845,1,176.6452673,0\H,3,1.08 9901041,2,109.8330967,1,-65.16881122,0\H,3,1.089773121,2,112.9353361,1 ,55.53461029,0\C,2,1.414596349,1,86.76851339,3,123.9878691,0\C,7,1.458 79874,2,127.5115947,1,-93.23424461,0\H,8,1.09330775,7,112.0232012,2,13 5.6822971,0\H,8,1.106184465,7,104.0471113,2,-112.0366703,0\H,8,1.08652 8129,7,115.0509468,2,6.21054356,0\H,7,1.088781111,2,116.3129364,1,84.8 9889817,0\H,2,1.08878648,1,104.6757118,3,-123.2788513,0\H,1,1.08930894 9,2,116.3817041,3,-173.6140923,0\H,1,1.085391361,2,110.4201838,3,-45.2 5594503,0\H,1,1.091360106,2,99.17939914,3,71.29818927,0\\Version=ES64L -G16RevC.01\State=1-A\HF=-196.9093178\RMSD=8.282e-09\Dipole=-0.6298305 ,0.2347253,-0.1452233\Quadrupole=-0.6866746,2.0880512,-1.4013766,-1.86 25372,0.3589963,1.4137371\PG=C01 [X(C5H11)]\\@ The archive entry for this job was punched. MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 3 minutes 28.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.8 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 22 12:51:04 2025.